#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/31/7033198.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_7033198
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_absolute_configuration unk
_chemical_formula_moiety         'C92 H118 Ca2 Mn N4 O12 S8,4(C3 H7 N O)'
_chemical_formula_sum            'C104 H146 Ca2 Mn N8 O16 S8'
_chemical_formula_weight         2155.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-01-22T10:32:57-00:00
_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                90
_cell_angle_beta                 99.0440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.7547(4)
_cell_length_b                   17.0086(2)
_cell_length_c                   19.4792(3)
_cell_measurement_reflns_used    53668
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.8501
_cell_measurement_theta_min      3.5661
_cell_volume                     11371.6(3)
_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 0.992
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0031758715
_diffrn_orient_matrix_UB_12      0.0309002222
_diffrn_orient_matrix_UB_13      0.0246722332
_diffrn_orient_matrix_UB_21      0.0116464495
_diffrn_orient_matrix_UB_22      -0.0253742631
_diffrn_orient_matrix_UB_23      0.0235330506
_diffrn_orient_matrix_UB_31      0.0167783375
_diffrn_orient_matrix_UB_32      0.0117559192
_diffrn_orient_matrix_UB_33      -0.0139287074
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            135950
_diffrn_reflns_theta_full        34
_diffrn_reflns_theta_max         34.92
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
      CrysAlisPro, Oxford Diffraction Ltd.,
Analytical numeric absorption correction using a multifaceted crystal.
                       

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4588
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.07
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.349(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1401
_refine_ls_number_reflns         46615
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                34351
_reflns_number_total             46615
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c4dt02952f2.cif
_cod_data_source_block           gk289
_cod_depositor_comments
'Adding full bibliography for 7033192--7033199.cif.'
_cod_original_sg_symbol_Hall     'c 2y'
_cod_database_code               7033198
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 1 0.58363(2) 0.5 0.01452(8) Uani 1 2 d S . .
Mn2 Mn 0.5 0.48493(2) 0 0.01200(7) Uani 1 2 d S . .
Ca1 Ca 0.991467(9) 0.38557(2) 0.590860(17) 0.01238(6) Uani 1 1 d . . .
Ca2 Ca 0.507725(9) 0.68411(2) 0.095364(17) 0.01115(6) Uani 1 1 d . . .
O11 O 0.95008(4) 0.60505(8) 0.54319(7) 0.0195(3) Uani 1 1 d . . .
C11 C 0.92845(5) 0.66910(11) 0.53497(10) 0.0163(3) Uani 1 1 d . . .
C12 C 0.92862(5) 0.71847(11) 0.47714(10) 0.0172(3) Uani 1 1 d . A .
C13 C 0.90596(5) 0.78671(11) 0.46849(10) 0.0183(4) Uani 1 1 d . . .
H13 H 0.9074 0.8197 0.4296 0.022 Uiso 1 1 calc R . .
C14 C 0.88127(5) 0.80770(11) 0.51557(10) 0.0164(3) Uani 1 1 d . . .
C141 C 0.85686(5) 0.88301(12) 0.50637(10) 0.0214(4) Uani 1 1 d . . .
C142 C 0.84915(10) 0.9093(2) 0.43065(15) 0.0585(9) Uani 1 1 d . . .
H14A H 0.8339 0.958 0.4268 0.088 Uiso 1 1 calc R . .
H14B H 0.8346 0.8682 0.4023 0.088 Uiso 1 1 calc R . .
H14C H 0.874 0.9185 0.4142 0.088 Uiso 1 1 calc R . .
C143 C 0.81783(7) 0.87181(16) 0.53146(17) 0.0478(7) Uani 1 1 d . . .
H14D H 0.8223 0.8584 0.581 0.072 Uiso 1 1 calc R . .
H14E H 0.8034 0.8292 0.5051 0.072 Uiso 1 1 calc R . .
H14F H 0.8027 0.9206 0.5244 0.072 Uiso 1 1 calc R . .
C144 C 0.87966(9) 0.94813(16) 0.5481(2) 0.0597(10) Uani 1 1 d . . .
H14G H 0.8649 0.9973 0.5415 0.089 Uiso 1 1 calc R . .
H14H H 0.9048 0.955 0.5321 0.089 Uiso 1 1 calc R . .
H14I H 0.884 0.9341 0.5975 0.089 Uiso 1 1 calc R . .
C15 C 0.88160(5) 0.75897(11) 0.57373(10) 0.0172(3) Uani 1 1 d . . .
H15 H 0.8658 0.7727 0.6075 0.021 Uiso 1 1 calc R . .
C16 C 0.90434(5) 0.69105(11) 0.58389(9) 0.0149(3) Uani 1 1 d . . .
S1 S 0.908530(13) 0.64104(3) 0.66498(2) 0.01598(8) Uani 1 1 d . . .
O21 O 0.97783(4) 0.51621(8) 0.41145(6) 0.0155(2) Uani 1 1 d . . .
C21 C 0.94658(5) 0.54116(12) 0.36937(9) 0.0157(3) Uani 1 1 d . . .
C22 C 0.92260(5) 0.48910(12) 0.32457(9) 0.0175(3) Uani 1 1 d . . .
C23 C 0.89015(5) 0.51550(14) 0.27919(10) 0.0232(4) Uani 1 1 d . . .
H23 H 0.8751 0.4782 0.2503 0.028 Uiso 1 1 calc R . .
C24 C 0.87884(6) 0.59374(14) 0.27429(11) 0.0277(5) Uani 1 1 d . A .
C241 C 0.84338(7) 0.62201(17) 0.22401(14) 0.0451(7) Uani 1 1 d D . .
C242 C 0.85731(13) 0.6643(3) 0.1623(2) 0.0510(11) Uiso 0.703(2) 1 d PD A 1
H24A H 0.8758 0.7059 0.1799 0.077 Uiso 0.703(2) 1 calc PR A 1
H24B H 0.8349 0.6876 0.1324 0.077 Uiso 0.703(2) 1 calc PR A 1
H24C H 0.8701 0.6264 0.1354 0.077 Uiso 0.703(2) 1 calc PR A 1
C243 C 0.81614(18) 0.5584(4) 0.1974(4) 0.0827(17) Uiso 0.703(2) 1 d PD A 1
H24D H 0.7943 0.5805 0.1653 0.124 Uiso 0.703(2) 1 calc PR A 1
H24E H 0.8063 0.5331 0.2364 0.124 Uiso 0.703(2) 1 calc PR A 1
H24F H 0.8298 0.5195 0.173 0.124 Uiso 0.703(2) 1 calc PR A 1
C244 C 0.82205(12) 0.6893(3) 0.2584(2) 0.0491(10) Uiso 0.703(2) 1 d PD A 1
H24G H 0.8405 0.7318 0.2732 0.074 Uiso 0.703(2) 1 calc PR A 1
H24H H 0.8118 0.6684 0.2988 0.074 Uiso 0.703(2) 1 calc PR A 1
H24I H 0.8005 0.7096 0.2246 0.074 Uiso 0.703(2) 1 calc PR A 1
C245 C 0.8496(4) 0.5916(8) 0.1502(5) 0.066(3) Uiso 0.297(2) 1 d PD A 2
H24J H 0.856 0.5354 0.153 0.1 Uiso 0.297(2) 1 calc PR A 2
H24K H 0.871 0.6208 0.1348 0.1 Uiso 0.297(2) 1 calc PR A 2
H24L H 0.8256 0.5996 0.117 0.1 Uiso 0.297(2) 1 calc PR A 2
C246 C 0.80901(15) 0.5636(3) 0.2335(3) 0.0109(10) Uiso 0.297(2) 1 d PD A 2
H24M H 0.819 0.5097 0.2378 0.016 Uiso 0.297(2) 1 calc PR A 2
H24N H 0.7884 0.5674 0.193 0.016 Uiso 0.297(2) 1 calc PR A 2
H24O H 0.7984 0.5778 0.2756 0.016 Uiso 0.297(2) 1 calc PR A 2
C247 C 0.8347(4) 0.7039(5) 0.2198(8) 0.084(4) Uiso 0.297(2) 1 d PD A 2
H24P H 0.8112 0.7127 0.1856 0.126 Uiso 0.297(2) 1 calc PR A 2
H24Q H 0.8566 0.7325 0.2055 0.126 Uiso 0.297(2) 1 calc PR A 2
H24R H 0.8303 0.723 0.2654 0.126 Uiso 0.297(2) 1 calc PR A 2
C25 C 0.90232(6) 0.64597(14) 0.31796(11) 0.0257(4) Uani 1 1 d . . .
H25 H 0.896 0.7004 0.3159 0.031 Uiso 1 1 calc R A .
C26 C 0.93466(5) 0.62082(12) 0.36439(10) 0.0192(4) Uani 1 1 d . A .
S2 S 0.960959(14) 0.69485(3) 0.41764(2) 0.01975(9) Uani 1 1 d . . .
O31 O 0.95619(3) 0.36990(8) 0.48106(6) 0.0148(2) Uani 1 1 d . . .
C31 C 0.91992(5) 0.35098(11) 0.45934(9) 0.0146(3) Uani 1 1 d . . .
C32 C 0.89333(5) 0.32595(11) 0.50383(9) 0.0158(3) Uani 1 1 d . . .
C33 C 0.85523(5) 0.30204(12) 0.47837(10) 0.0197(4) Uani 1 1 d . . .
H33 H 0.839 0.2847 0.5104 0.024 Uiso 1 1 calc R . .
C34 C 0.84011(5) 0.30274(12) 0.40708(10) 0.0219(4) Uani 1 1 d . . .
C341 C 0.79824(6) 0.27770(16) 0.37759(13) 0.0346(5) Uani 1 1 d . . .
C342 C 0.77523(7) 0.2541(3) 0.43223(15) 0.0633(10) Uani 1 1 d . . .
H34A H 0.749 0.2385 0.4105 0.095 Uiso 1 1 calc R . .
H34B H 0.7735 0.2985 0.4637 0.095 Uiso 1 1 calc R . .
H34C H 0.788 0.2097 0.4586 0.095 Uiso 1 1 calc R . .
C343 C 0.77652(8) 0.3497(2) 0.3402(2) 0.0638(10) Uani 1 1 d . . .
H34D H 0.7489 0.3369 0.3268 0.096 Uiso 1 1 calc R . .
H34E H 0.7878 0.3625 0.2986 0.096 Uiso 1 1 calc R . .
H34F H 0.7792 0.3949 0.3717 0.096 Uiso 1 1 calc R . .
C344 C 0.79886(8) 0.2150(2) 0.32293(17) 0.0561(9) Uani 1 1 d . . .
H34G H 0.8117 0.1678 0.3444 0.084 Uiso 1 1 calc R . .
H34H H 0.8132 0.2344 0.2868 0.084 Uiso 1 1 calc R . .
H34I H 0.7721 0.202 0.3021 0.084 Uiso 1 1 calc R . .
C35 C 0.86548(5) 0.32870(13) 0.36344(10) 0.0205(4) Uani 1 1 d . . .
H35 H 0.8565 0.3302 0.3148 0.025 Uiso 1 1 calc R . .
C36 C 0.90329(5) 0.35249(11) 0.38750(9) 0.0163(3) Uani 1 1 d . . .
S3 S 0.932180(12) 0.38604(3) 0.32532(2) 0.01692(8) Uani 1 1 d . . .
O41 O 0.94041(4) 0.48559(8) 0.60765(7) 0.0163(2) Uani 1 1 d D . .
H41 H 0.9440(9) 0.5262(13) 0.5866(15) 0.052(9) Uiso 1 1 d D . .
C41 C 0.90503(5) 0.48120(11) 0.62683(9) 0.0135(3) Uani 1 1 d . . .
C42 C 0.88583(5) 0.54691(11) 0.64975(9) 0.0147(3) Uani 1 1 d . . .
C43 C 0.84939(5) 0.53799(12) 0.67046(10) 0.0180(4) Uani 1 1 d . . .
H43 H 0.8367 0.5831 0.6848 0.022 Uiso 1 1 calc R . .
C44 C 0.83098(5) 0.46488(12) 0.67081(10) 0.0182(4) Uani 1 1 d . . .
C441 C 0.79163(6) 0.45507(13) 0.69666(11) 0.0249(4) Uani 1 1 d . . .
C442 C 0.77223(7) 0.53370(15) 0.70577(18) 0.0460(7) Uani 1 1 d . . .
H44A H 0.7467 0.5248 0.7197 0.069 Uiso 1 1 calc R . .
H44B H 0.7689 0.5627 0.6618 0.069 Uiso 1 1 calc R . .
H44C H 0.7886 0.5643 0.7418 0.069 Uiso 1 1 calc R . .
C443 C 0.76355(6) 0.40613(17) 0.64516(13) 0.0352(6) Uani 1 1 d . . .
H44D H 0.7396 0.3965 0.6644 0.053 Uiso 1 1 calc R . .
H44E H 0.7758 0.3558 0.637 0.053 Uiso 1 1 calc R . .
H44F H 0.7573 0.4348 0.6012 0.053 Uiso 1 1 calc R . .
C444 C 0.79932(7) 0.41293(15) 0.76761(12) 0.0311(5) Uani 1 1 d . . .
H44G H 0.8159 0.446 0.8012 0.047 Uiso 1 1 calc R . .
H44H H 0.8124 0.3627 0.7626 0.047 Uiso 1 1 calc R . .
H44I H 0.7745 0.4033 0.7841 0.047 Uiso 1 1 calc R . .
C45 C 0.85049(5) 0.40055(11) 0.64838(9) 0.0173(3) Uani 1 1 d . . .
H45 H 0.8389 0.35 0.6489 0.021 Uiso 1 1 calc R . .
C46 C 0.88629(5) 0.40760(11) 0.62521(9) 0.0143(3) Uani 1 1 d . . .
S4 S 0.909180(13) 0.32302(3) 0.59529(2) 0.01483(8) Uani 1 1 d . . .
O51 O 0.54910(4) 0.46491(8) 0.07368(7) 0.0162(3) Uani 1 1 d . . .
C51 C 0.57221(5) 0.40283(10) 0.07905(9) 0.0139(3) Uani 1 1 d . . .
C52 C 0.57330(5) 0.35261(11) 0.02170(9) 0.0141(3) Uani 1 1 d . . .
C53 C 0.59698(5) 0.28646(11) 0.02700(10) 0.0163(3) Uani 1 1 d . . .
H53 H 0.5963 0.2527 -0.012 0.02 Uiso 1 1 calc R . .
C54 C 0.62201(5) 0.26843(11) 0.08904(10) 0.0179(4) Uani 1 1 d . . .
C541 C 0.64820(6) 0.19516(13) 0.09497(11) 0.0265(4) Uani 1 1 d . . .
C542 C 0.66309(11) 0.1796(2) 0.02778(15) 0.0713(11) Uani 1 1 d U . .
H54A H 0.6849 0.1425 0.036 0.107 Uiso 1 1 calc R . .
H54B H 0.6719 0.229 0.0096 0.107 Uiso 1 1 calc R . .
H54C H 0.6421 0.1571 -0.0061 0.107 Uiso 1 1 calc R . .
C543 C 0.68518(9) 0.2082(2) 0.15012(17) 0.0599(9) Uani 1 1 d U . .
H54D H 0.7028 0.1634 0.1497 0.09 Uiso 1 1 calc R . .
H54E H 0.6776 0.2132 0.1963 0.09 Uiso 1 1 calc R . .
H54F H 0.6984 0.2564 0.1391 0.09 Uiso 1 1 calc R . .
C544 C 0.62557(11) 0.12681(19) 0.1181(3) 0.0786(12) Uani 1 1 d U . .
H54G H 0.6051 0.1112 0.08 0.118 Uiso 1 1 calc R . .
H54H H 0.6137 0.1425 0.1584 0.118 Uiso 1 1 calc R . .
H54I H 0.6432 0.0824 0.1307 0.118 Uiso 1 1 calc R . .
C55 C 0.62058(5) 0.31778(11) 0.14585(10) 0.0174(3) Uani 1 1 d . . .
H55 H 0.6368 0.3064 0.1887 0.021 Uiso 1 1 calc R . .
C56 C 0.59615(5) 0.38317(11) 0.14179(9) 0.0148(3) Uani 1 1 d . . .
S5 S 0.590262(13) 0.43330(3) 0.21972(2) 0.01630(8) Uani 1 1 d . . .
O61 O 0.52299(3) 0.55237(7) -0.07610(6) 0.0133(2) Uani 1 1 d . . .
C61 C 0.55550(5) 0.52915(11) -0.09746(9) 0.0127(3) Uani 1 1 d . . .
C62 C 0.57978(5) 0.58216(11) -0.12758(9) 0.0141(3) Uani 1 1 d . A .
C63 C 0.61404(5) 0.55793(12) -0.14972(9) 0.0172(3) Uani 1 1 d . . .
H63 H 0.6291 0.5958 -0.1696 0.021 Uiso 1 1 calc R . .
C64 C 0.62722(5) 0.48083(12) -0.14398(10) 0.0189(4) Uani 1 1 d . . .
C641 C 0.66581(6) 0.45851(14) -0.16830(12) 0.0260(4) Uani 1 1 d . . .
C642 C 0.66120(8) 0.4706(3) -0.24717(14) 0.0622(10) Uani 1 1 d U . .
H64A H 0.6546 0.5257 -0.2583 0.093 Uiso 1 1 calc R . .
H64B H 0.6403 0.4366 -0.2702 0.093 Uiso 1 1 calc R . .
H64C H 0.6857 0.4574 -0.2634 0.093 Uiso 1 1 calc R . .
C643 C 0.69849(6) 0.51200(17) -0.13375(15) 0.0403(6) Uani 1 1 d U . .
H64D H 0.6911 0.567 -0.1431 0.06 Uiso 1 1 calc R . .
H64E H 0.7224 0.5005 -0.1525 0.06 Uiso 1 1 calc R . .
H64F H 0.7029 0.5028 -0.0835 0.06 Uiso 1 1 calc R . .
C644 C 0.67740(9) 0.37380(18) -0.1481(2) 0.0691(11) Uani 1 1 d U . .
H64G H 0.703 0.3624 -0.1609 0.104 Uiso 1 1 calc R . .
H64H H 0.658 0.3376 -0.1727 0.104 Uiso 1 1 calc R . .
H64I H 0.6786 0.3672 -0.0978 0.104 Uiso 1 1 calc R . .
C65 C 0.60368(5) 0.42758(12) -0.11622(10) 0.0187(4) Uani 1 1 d . . .
H65 H 0.6113 0.3739 -0.1125 0.022 Uiso 1 1 calc R . .
C66 C 0.56898(5) 0.45024(11) -0.09351(9) 0.0137(3) Uani 1 1 d . . .
S6 S 0.541956(12) 0.37482(3) -0.05754(2) 0.01431(8) Uani 1 1 d . . .
O71 O 0.54331(3) 0.69896(8) 0.00571(6) 0.0136(2) Uani 1 1 d . . .
C71 C 0.57935(5) 0.72094(10) 0.00431(9) 0.0124(3) Uani 1 1 d . . .
C72 C 0.60500(5) 0.74807(11) 0.06401(9) 0.0150(3) Uani 1 1 d . A .
C73 C 0.64232(5) 0.77557(12) 0.05968(10) 0.0212(4) Uani 1 1 d . . .
H73 H 0.6581 0.7937 0.1009 0.025 Uiso 1 1 calc R . .
C74 C 0.65746(6) 0.77759(14) -0.00255(11) 0.0253(4) Uani 1 1 d . A .
C741 C 0.69846(7) 0.80970(17) -0.00600(13) 0.0397(6) Uani 1 1 d D . .
C742 C 0.70118(11) 0.8968(2) 0.01888(19) 0.0378(8) Uiso 0.703(2) 1 d PD A 1
H74A H 0.6822 0.9286 -0.0117 0.057 Uiso 0.703(2) 1 calc PR A 1
H74B H 0.7275 0.9168 0.0174 0.057 Uiso 0.703(2) 1 calc PR A 1
H74C H 0.6956 0.8998 0.0666 0.057 Uiso 0.703(2) 1 calc PR A 1
C743 C 0.72826(13) 0.7635(3) 0.0411(2) 0.0548(11) Uiso 0.703(2) 1 d PD A 1
H74D H 0.7218 0.764 0.0883 0.082 Uiso 0.703(2) 1 calc PR A 1
H74E H 0.754 0.787 0.0414 0.082 Uiso 0.703(2) 1 calc PR A 1
H74F H 0.7285 0.7091 0.0244 0.082 Uiso 0.703(2) 1 calc PR A 1
C744 C 0.70779(13) 0.8102(3) -0.0806(2) 0.0510(10) Uiso 0.703(2) 1 d PD A 1
H74G H 0.6879 0.8408 -0.1106 0.076 Uiso 0.703(2) 1 calc PR A 1
H74H H 0.7079 0.7561 -0.0979 0.076 Uiso 0.703(2) 1 calc PR A 1
H74I H 0.7334 0.8341 -0.0808 0.076 Uiso 0.703(2) 1 calc PR A 1
C745 C 0.7201(3) 0.7506(7) -0.0464(6) 0.065(3) Uiso 0.297(2) 1 d PD A 2
H74J H 0.7048 0.7413 -0.0924 0.098 Uiso 0.297(2) 1 calc PR A 2
H74K H 0.7237 0.7009 -0.0207 0.098 Uiso 0.297(2) 1 calc PR A 2
H74L H 0.7456 0.7722 -0.0518 0.098 Uiso 0.297(2) 1 calc PR A 2
C746 C 0.6973(5) 0.8764(9) -0.0586(8) 0.112(6) Uiso 0.297(2) 1 d PD A 2
H74M H 0.6798 0.8622 -0.1013 0.167 Uiso 0.297(2) 1 calc PR A 2
H74N H 0.7236 0.8855 -0.0693 0.167 Uiso 0.297(2) 1 calc PR A 2
H74O H 0.6878 0.9244 -0.0391 0.167 Uiso 0.297(2) 1 calc PR A 2
C747 C 0.7249(4) 0.8155(11) 0.0619(6) 0.093(5) Uiso 0.297(2) 1 d PD A 2
H74P H 0.724 0.7662 0.0876 0.14 Uiso 0.297(2) 1 calc PR A 2
H74Q H 0.7164 0.859 0.089 0.14 Uiso 0.297(2) 1 calc PR A 2
H74R H 0.7516 0.8253 0.0537 0.14 Uiso 0.297(2) 1 calc PR A 2
C75 C 0.63332(5) 0.74938(13) -0.06088(10) 0.0217(4) Uani 1 1 d . . .
H75 H 0.6426 0.7491 -0.1042 0.026 Uiso 1 1 calc R A .
C76 C 0.59593(5) 0.72144(11) -0.05793(9) 0.0151(3) Uani 1 1 d . A .
S7 S 0.568376(12) 0.68429(3) -0.13580(2) 0.01380(8) Uani 1 1 d . . .
O81 O 0.55799(4) 0.58584(8) 0.14109(7) 0.0152(2) Uani 1 1 d D . .
H81 H 0.5567(8) 0.5403(12) 0.1258(15) 0.045(8) Uiso 1 1 d D . .
C81 C 0.59287(5) 0.59239(11) 0.18188(9) 0.0138(3) Uani 1 1 d . . .
C82 C 0.61208(5) 0.52825(11) 0.21763(9) 0.0152(3) Uani 1 1 d . . .
C83 C 0.64745(5) 0.53937(12) 0.26036(10) 0.0184(4) Uani 1 1 d . . .
H83 H 0.6601 0.4951 0.2836 0.022 Uiso 1 1 calc R . .
C84 C 0.66529(5) 0.61294(12) 0.27077(10) 0.0194(4) Uani 1 1 d . A .
C841 C 0.70295(6) 0.62446(13) 0.32233(12) 0.0270(5) Uani 1 1 d . . .
C842 C 0.72569(15) 0.5504(4) 0.3332(3) 0.0325(12) Uani 0.703(2) 1 d P A 1
H84A H 0.7313 0.5311 0.2884 0.049 Uiso 0.703(2) 1 calc PR A 1
H84B H 0.7106 0.5108 0.354 0.049 Uiso 0.703(2) 1 calc PR A 1
H84C H 0.7502 0.5603 0.3644 0.049 Uiso 0.703(2) 1 calc PR A 1
C843 C 0.72879(10) 0.6858(3) 0.2883(2) 0.0419(9) Uani 0.703(2) 1 d P A 1
H84D H 0.7353 0.664 0.245 0.063 Uiso 0.703(2) 1 calc PR A 1
H84E H 0.7528 0.6965 0.3206 0.063 Uiso 0.703(2) 1 calc PR A 1
H84F H 0.7142 0.7348 0.2782 0.063 Uiso 0.703(2) 1 calc PR A 1
C844 C 0.69343(11) 0.6583(3) 0.3873(2) 0.0432(10) Uani 0.703(2) 1 d P A 1
H84G H 0.6784 0.7068 0.3768 0.065 Uiso 0.703(2) 1 calc PR A 1
H84H H 0.7176 0.6701 0.4189 0.065 Uiso 0.703(2) 1 calc PR A 1
H84I H 0.678 0.6205 0.4093 0.065 Uiso 0.703(2) 1 calc PR A 1
C845 C 0.7332(3) 0.5594(8) 0.3135(6) 0.022(2) Uani 0.297(2) 1 d PU A 2
H84J H 0.7203 0.5079 0.31 0.034 Uiso 0.297(2) 1 calc PR A 2
H84K H 0.754 0.5598 0.3537 0.034 Uiso 0.297(2) 1 calc PR A 2
H84L H 0.7443 0.5694 0.2711 0.034 Uiso 0.297(2) 1 calc PR A 2
C846 C 0.7202(2) 0.7023(5) 0.3266(5) 0.0273(17) Uani 0.297(2) 1 d P A 2
H84M H 0.744 0.7022 0.361 0.041 Uiso 0.297(2) 1 calc PR A 2
H84N H 0.7016 0.7402 0.3406 0.041 Uiso 0.297(2) 1 calc PR A 2
H84O H 0.7265 0.7172 0.2811 0.041 Uiso 0.297(2) 1 calc PR A 2
C847 C 0.6914(2) 0.6066(5) 0.4006(4) 0.0267(16) Uani 0.297(2) 1 d P A 2
H84P H 0.6796 0.5543 0.4009 0.04 Uiso 0.297(2) 1 calc PR A 2
H84Q H 0.6729 0.6463 0.4114 0.04 Uiso 0.297(2) 1 calc PR A 2
H84R H 0.715 0.6086 0.4355 0.04 Uiso 0.297(2) 1 calc PR A 2
C85 C 0.64589(5) 0.67621(12) 0.23443(9) 0.0177(3) Uani 1 1 d . . .
H85 H 0.657 0.7272 0.2404 0.021 Uiso 1 1 calc R A .
C86 C 0.61097(5) 0.66656(10) 0.19008(9) 0.0139(3) Uani 1 1 d . A .
S8 S 0.588001(12) 0.75034(3) 0.14553(2) 0.01424(8) Uani 1 1 d . . .
O10 O 0.79122(14) 0.6834(4) 0.4704(4) 0.093(2) Uani 0.5 1 d P B 1
C10 C 0.8176(4) 0.6472(7) 0.4606(7) 0.032(2) Uani 0.5 1 d P B 1
H10 H 0.8388 0.6752 0.4468 0.038 Uiso 0.5 1 calc PR B 1
N10 N 0.82159(5) 0.56305(12) 0.46740(10) 0.0290(4) Uani 1 1 d . . .
C101 C 0.85545(7) 0.52423(15) 0.44927(13) 0.0327(5) Uani 1 1 d . B .
H10A H 0.8528 0.4673 0.4545 0.049 Uiso 1 1 calc R . .
H10B H 0.8788 0.5425 0.48 0.049 Uiso 1 1 calc R . .
H10C H 0.8578 0.5365 0.401 0.049 Uiso 1 1 calc R . .
C102 C 0.7952(2) 0.5169(8) 0.4976(5) 0.0258(19) Uani 0.5 1 d P B 1
H10D H 0.7763 0.5512 0.5153 0.039 Uiso 0.5 1 calc PR B 1
H10E H 0.8094 0.4862 0.536 0.039 Uiso 0.5 1 calc PR B 1
H10F H 0.7814 0.4812 0.4625 0.039 Uiso 0.5 1 calc PR B 1
O10' O 0.76450(10) 0.5482(3) 0.5175(2) 0.0583(13) Uani 0.5 1 d P B 2
C10' C 0.7941(4) 0.5279(11) 0.4984(8) 0.065(4) Uani 0.5 1 d P B 2
H10' H 0.7994 0.4738 0.5072 0.078 Uiso 0.5 1 calc PR B 2
C103 C 0.8182(5) 0.6393(9) 0.4511(10) 0.066(5) Uani 0.5 1 d P B 2
H10G H 0.8177 0.6459 0.401 0.1 Uiso 0.5 1 calc PR B 2
H10H H 0.8404 0.6682 0.4765 0.1 Uiso 0.5 1 calc PR B 2
H10I H 0.7939 0.6599 0.464 0.1 Uiso 0.5 1 calc PR B 2
O20 O 0.98420(4) 0.37431(8) 0.70845(6) 0.0202(3) Uani 1 1 d . . .
C20 C 0.96329(6) 0.39152(12) 0.75216(9) 0.0194(4) Uani 1 1 d . . .
H20 H 0.9455 0.3531 0.7635 0.023 Uiso 1 1 calc R . .
N20 N 0.96432(5) 0.46052(11) 0.78407(8) 0.0233(4) Uani 1 1 d . . .
C201 C 0.93805(11) 0.47654(19) 0.83348(16) 0.0577(9) Uani 1 1 d . . .
H20A H 0.9234 0.4288 0.8407 0.087 Uiso 1 1 calc R . .
H20B H 0.9198 0.5183 0.8153 0.087 Uiso 1 1 calc R . .
H20C H 0.9531 0.4934 0.8778 0.087 Uiso 1 1 calc R . .
C202 C 0.99068(7) 0.52263(13) 0.77025(13) 0.0332(5) Uani 1 1 d . . .
H20D H 1.0046 0.5064 0.7326 0.05 Uiso 1 1 calc R . .
H20E H 1.0095 0.5329 0.8123 0.05 Uiso 1 1 calc R . .
H20F H 0.9758 0.5705 0.7566 0.05 Uiso 1 1 calc R . .
O30 O 1.00470(4) 0.24785(9) 0.60067(7) 0.0203(3) Uani 1 1 d . . .
C30 C 1.03086(8) 0.21326(16) 0.63881(13) 0.0172(5) Uani 0.703(2) 1 d P A 1
H30 H 1.0327 0.2206 0.6876 0.021 Uiso 0.703(2) 1 calc PR A 1
N30 N 1.05706(5) 0.16552(10) 0.61561(9) 0.0240(4) Uani 1 1 d . . .
C301 C 1.08627(9) 0.1268(2) 0.66610(18) 0.0307(7) Uani 0.703(2) 1 d P A 1
H30A H 1.0831 0.1432 0.7131 0.046 Uiso 0.703(2) 1 calc PR A 1
H30B H 1.1123 0.1413 0.6573 0.046 Uiso 0.703(2) 1 calc PR A 1
H30C H 1.083 0.0697 0.6619 0.046 Uiso 0.703(2) 1 calc PR A 1
C302 C 1.05614(10) 0.1489(2) 0.54383(15) 0.0294(7) Uani 0.703(2) 1 d P A 1
H30D H 1.0361 0.1813 0.5162 0.044 Uiso 0.703(2) 1 calc PR A 1
H30E H 1.05 0.0932 0.5351 0.044 Uiso 0.703(2) 1 calc PR A 1
H30F H 1.0816 0.1607 0.5307 0.044 Uiso 0.703(2) 1 calc PR A 1
C30' C 1.02878(19) 0.2091(4) 0.5741(4) 0.0220(14) Uani 0.297(2) 1 d P A 2
H30' H 1.0278 0.2092 0.525 0.026 Uiso 0.297(2) 1 calc PR A 2
C303 C 1.0686(2) 0.1742(5) 0.6865(4) 0.0299(17) Uani 0.297(2) 1 d P A 2
H30G H 1.0921 0.2068 0.695 0.045 Uiso 0.297(2) 1 calc PR A 2
H30H H 1.0742 0.1224 0.7077 0.045 Uiso 0.297(2) 1 calc PR A 2
H30I H 1.0477 0.1995 0.7068 0.045 Uiso 0.297(2) 1 calc PR A 2
C304 C 1.0865(2) 0.1283(5) 0.5737(5) 0.0349(19) Uani 0.297(2) 1 d P A 2
H30J H 1.0787 0.1402 0.5242 0.052 Uiso 0.297(2) 1 calc PR A 2
H30K H 1.0869 0.0711 0.5804 0.052 Uiso 0.297(2) 1 calc PR A 2
H30L H 1.1125 0.1498 0.5897 0.052 Uiso 0.297(2) 1 calc PR A 2
O40 O 0.70223(6) 0.37912(14) 0.05251(19) 0.0895(10) Uani 1 1 d . . .
C40 C 0.67623(7) 0.42818(16) 0.04417(16) 0.0405(6) Uani 1 1 d . . .
H40 H 0.6511 0.4106 0.0234 0.049 Uiso 1 1 calc R . .
N40 N 0.67964(5) 0.50347(12) 0.06123(10) 0.0296(4) Uani 1 1 d . . .
C401 C 0.64752(7) 0.55734(15) 0.04349(14) 0.0349(5) Uani 1 1 d . . .
H40A H 0.6241 0.528 0.0237 0.052 Uiso 1 1 calc R . .
H40B H 0.6539 0.5955 0.0093 0.052 Uiso 1 1 calc R . .
H40C H 0.6427 0.5851 0.0854 0.052 Uiso 1 1 calc R . .
C402 C 0.71616(10) 0.5353(3) 0.0948(2) 0.0886(15) Uani 1 1 d . . .
H40D H 0.7325 0.4927 0.1172 0.133 Uiso 1 1 calc R . .
H40E H 0.7114 0.5738 0.1299 0.133 Uiso 1 1 calc R . .
H40F H 0.7295 0.5611 0.0601 0.133 Uiso 1 1 calc R . .
O50 O 0.51552(4) 0.69980(8) 0.21746(6) 0.0201(3) Uani 1 1 d . . .
C50 C 0.53474(5) 0.68144(12) 0.27304(9) 0.0186(3) Uani 1 1 d . A .
H50 H 0.5522 0.7194 0.2961 0.022 Uiso 1 1 calc R . .
N50 N 0.53292(5) 0.61225(10) 0.30353(8) 0.0219(3) Uani 1 1 d . . .
C501 C 0.50634(7) 0.55111(13) 0.27273(12) 0.0295(5) Uani 1 1 d . A .
H50A H 0.4909 0.5709 0.2298 0.044 Uiso 1 1 calc R . .
H50B H 0.4889 0.5362 0.3055 0.044 Uiso 1 1 calc R . .
H50C H 0.5213 0.5051 0.2621 0.044 Uiso 1 1 calc R . .
C502 C 0.55747(9) 0.59451(18) 0.36915(12) 0.0475(7) Uani 1 1 d . A .
H50D H 0.5734 0.6405 0.3848 0.071 Uiso 1 1 calc R . .
H50E H 0.5745 0.55 0.3629 0.071 Uiso 1 1 calc R . .
H50F H 0.5411 0.5811 0.404 0.071 Uiso 1 1 calc R . .
O60 O 0.49507(4) 0.82227(8) 0.09663(7) 0.0198(3) Uani 1 1 d . . .
N60 N 0.44435(5) 0.90797(10) 0.08376(9) 0.0246(4) Uani 1 1 d . . .
C60 C 0.46956(8) 0.85840(16) 0.12013(13) 0.0169(5) Uani 0.703(2) 1 d P A 1
H60 H 0.4676 0.8506 0.1677 0.02 Uiso 0.703(2) 1 calc PR A 1
C601 C 0.44436(11) 0.9251(2) 0.01268(15) 0.0314(7) Uani 0.703(2) 1 d P A 1
H60A H 0.4646 0.894 -0.0045 0.047 Uiso 0.703(2) 1 calc PR A 1
H60B H 0.4496 0.9812 0.0073 0.047 Uiso 0.703(2) 1 calc PR A 1
H60C H 0.4189 0.9119 -0.014 0.047 Uiso 0.703(2) 1 calc PR A 1
C602 C 0.41523(9) 0.9485(2) 0.11938(18) 0.0314(7) Uani 0.703(2) 1 d P A 1
H60D H 0.4195 0.9341 0.1687 0.047 Uiso 0.703(2) 1 calc PR A 1
H60E H 0.3889 0.9326 0.0981 0.047 Uiso 0.703(2) 1 calc PR A 1
H60F H 0.418 1.0055 0.1149 0.047 Uiso 0.703(2) 1 calc PR A 1
C60' C 0.4723(2) 0.8607(4) 0.0589(4) 0.0219(14) Uani 0.297(2) 1 d P A 2
H60' H 0.473 0.8595 0.0104 0.026 Uiso 0.297(2) 1 calc PR A 2
C603 C 0.4331(2) 0.9008(5) 0.1446(4) 0.0315(17) Uani 0.297(2) 1 d P A 2
H60G H 0.4087 0.8711 0.1396 0.047 Uiso 0.297(2) 1 calc PR A 2
H60H H 0.4291 0.9531 0.1634 0.047 Uiso 0.297(2) 1 calc PR A 2
H60I H 0.4532 0.8729 0.1764 0.047 Uiso 0.297(2) 1 calc PR A 2
C604 C 0.4165(3) 0.9467(5) 0.0215(4) 0.037(2) Uani 0.297(2) 1 d P A 2
H60J H 0.4266 0.9369 -0.0219 0.056 Uiso 0.297(2) 1 calc PR A 2
H60K H 0.4151 1.0035 0.0292 0.056 Uiso 0.297(2) 1 calc PR A 2
H60L H 0.3904 0.9238 0.0183 0.056 Uiso 0.297(2) 1 calc PR A 2
O70 O 0.46118(7) 0.11759(14) 0.05771(11) 0.0619(6) Uani 1 1 d . . .
C70 C 0.49002(9) 0.15582(17) 0.08220(14) 0.0415(6) Uani 1 1 d . . .
H70 H 0.5112 0.157 0.0567 0.05 Uiso 1 1 calc R . .
N70 N 0.49406(5) 0.19569(11) 0.14151(10) 0.0278(4) Uani 1 1 d . . .
C701 C 0.52769(7) 0.24314(16) 0.16525(13) 0.0367(6) Uani 1 1 d . . .
H70A H 0.5453 0.242 0.1307 0.055 Uiso 1 1 calc R . .
H70B H 0.5412 0.2224 0.2095 0.055 Uiso 1 1 calc R . .
H70C H 0.5195 0.2974 0.1718 0.055 Uiso 1 1 calc R . .
C702 C 0.46253(8) 0.19804(17) 0.18182(15) 0.0440(6) Uani 1 1 d . . .
H70D H 0.45 0.2498 0.1769 0.066 Uiso 1 1 calc R . .
H70E H 0.4728 0.1885 0.2309 0.066 Uiso 1 1 calc R . .
H70F H 0.4433 0.1574 0.165 0.066 Uiso 1 1 calc R . .
O80 O 0.45944(6) 0.45674(12) 0.42368(11) 0.0488(5) Uani 1 1 d . . .
C80 C 0.48734(7) 0.41866(15) 0.41162(13) 0.0335(5) Uani 1 1 d . . .
H80 H 0.5096 0.4174 0.4469 0.04 Uiso 1 1 calc R . .
N80 N 0.48961(5) 0.37845(12) 0.35338(9) 0.0271(4) Uani 1 1 d . . .
C801 C 0.45696(7) 0.37658(16) 0.29805(14) 0.0385(6) Uani 1 1 d . . .
H80A H 0.4462 0.3232 0.2935 0.058 Uiso 1 1 calc R . .
H80B H 0.4655 0.3921 0.2544 0.058 Uiso 1 1 calc R . .
H80C H 0.4369 0.4132 0.3086 0.058 Uiso 1 1 calc R . .
C802 C 0.52366(7) 0.33245(15) 0.34575(13) 0.0340(5) Uani 1 1 d . . .
H80D H 0.5431 0.3375 0.3878 0.051 Uiso 1 1 calc R . .
H80E H 0.5348 0.3516 0.3056 0.051 Uiso 1 1 calc R . .
H80F H 0.5163 0.2771 0.3386 0.051 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 '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'
Ca Ca 0.2262 0.3064 '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
1 1 1 0.1448
1 1 -1 0.2006
1 -1 1 0.1832
1 -2 2 0.2147
-1 0 0 0.0866
1 0 0 0.009
1 -1 -1 0.176
-1 -1 -1 0.1812
-9 23 -5 0.191
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
O11 Mn1 O11 159.78(8) 2_756 .
O11 Mn1 O21 89.15(5) 2_756 .
O11 Mn1 O21 101.84(5) . .
O11 Mn1 O21 101.84(5) 2_756 2_756
O11 Mn1 O21 89.15(5) . 2_756
O21 Mn1 O21 114.27(7) . 2_756
O11 Mn1 S2 75.18(4) 2_756 2_756
O11 Mn1 S2 90.58(4) . 2_756
O21 Mn1 S2 161.55(4) . 2_756
O21 Mn1 S2 79.09(4) 2_756 2_756
O11 Mn1 S2 90.58(4) 2_756 .
O11 Mn1 S2 75.18(4) . .
O21 Mn1 S2 79.09(4) . .
O21 Mn1 S2 161.55(4) 2_756 .
S2 Mn1 S2 91.19(2) 2_756 .
O51 Mn2 O51 161.14(7) 2_655 .
O51 Mn2 O61 87.98(5) 2_655 .
O51 Mn2 O61 102.24(5) . .
O51 Mn2 O61 102.24(5) 2_655 2_655
O51 Mn2 O61 87.98(5) . 2_655
O61 Mn2 O61 114.72(7) . 2_655
O51 Mn2 S6 92.17(4) 2_655 .
O51 Mn2 S6 74.73(4) . .
O61 Mn2 S6 78.45(3) . .
O61 Mn2 S6 160.50(4) 2_655 .
O51 Mn2 S6 74.73(4) 2_655 2_655
O51 Mn2 S6 92.17(4) . 2_655
O61 Mn2 S6 160.50(4) . 2_655
O61 Mn2 S6 78.45(3) 2_655 2_655
S6 Mn2 S6 93.02(2) . 2_655
O31 Ca1 O20 140.42(5) . .
O31 Ca1 O30 91.63(5) . .
O20 Ca1 O30 83.74(5) . .
O31 Ca1 O21 104.79(5) . 2_756
O20 Ca1 O21 101.78(5) . 2_756
O30 Ca1 O21 143.68(5) . 2_756
O31 Ca1 O31 78.11(4) . 2_756
O20 Ca1 O31 137.95(4) . 2_756
O30 Ca1 O31 77.91(5) . 2_756
O21 Ca1 O31 74.26(4) 2_756 2_756
O31 Ca1 O41 85.17(4) . .
O20 Ca1 O41 75.08(5) . .
O30 Ca1 O41 141.56(5) . .
O21 Ca1 O41 73.12(4) 2_756 .
O31 Ca1 O41 137.85(5) 2_756 .
O31 Ca1 S3 146.22(3) . 2_756
O20 Ca1 S3 71.31(3) . 2_756
O30 Ca1 S3 79.01(4) . 2_756
O21 Ca1 S3 69.30(3) 2_756 2_756
O31 Ca1 S3 68.23(3) 2_756 2_756
O41 Ca1 S3 121.91(3) . 2_756
O31 Ca1 S4 67.91(3) . .
O20 Ca1 S4 72.58(4) . .
O30 Ca1 S4 79.99(3) . .
O21 Ca1 S4 136.13(3) 2_756 .
O31 Ca1 S4 138.55(3) 2_756 .
O41 Ca1 S4 63.31(3) . .
S3 Ca1 S4 139.750(17) 2_756 .
O71 Ca2 O50 139.31(5) . .
O71 Ca2 O60 91.24(5) . .
O50 Ca2 O60 82.59(5) . .
O71 Ca2 O71 77.69(4) . 2_655
O50 Ca2 O71 138.68(4) . 2_655
O60 Ca2 O71 78.21(5) . 2_655
O71 Ca2 O81 85.09(4) . .
O50 Ca2 O81 75.65(5) . .
O60 Ca2 O81 141.16(5) . .
O71 Ca2 O81 137.66(4) 2_655 .
O71 Ca2 O61 104.66(4) . 2_655
O50 Ca2 O61 103.42(5) . 2_655
O60 Ca2 O61 144.31(5) . 2_655
O71 Ca2 O61 74.44(4) 2_655 2_655
O81 Ca2 O61 73.03(4) . 2_655
O71 Ca2 S7 146.38(3) . 2_655
O50 Ca2 S7 71.91(3) . 2_655
O60 Ca2 S7 79.48(4) . 2_655
O71 Ca2 S7 68.82(3) 2_655 2_655
O81 Ca2 S7 121.92(3) . 2_655
O61 Ca2 S7 69.55(3) 2_655 2_655
O71 Ca2 S8 68.08(3) . .
O50 Ca2 S8 71.29(3) . .
O60 Ca2 S8 78.03(3) . .
O71 Ca2 S8 137.44(3) 2_655 .
O81 Ca2 S8 64.73(3) . .
O61 Ca2 S8 137.48(3) 2_655 .
S7 Ca2 S8 138.793(17) 2_655 .
C11 O11 Mn1 126.33(11) . .
O11 C11 C12 121.11(16) . .
O11 C11 C16 121.53(16) . .
C12 C11 C16 117.36(16) . .
C13 C12 C11 121.30(17) . .
C13 C12 S2 120.63(14) . .
C11 C12 S2 117.95(14) . .
C14 C13 C12 121.70(18) . .
C14 C13 H13 119.1 . .
C12 C13 H13 119.1 . .
C13 C14 C15 116.83(17) . .
C13 C14 C141 121.54(17) . .
C15 C14 C141 121.53(17) . .
C144 C141 C142 107.5(2) . .
C144 C141 C143 109.6(2) . .
C142 C141 C143 108.5(2) . .
C144 C141 C14 108.32(16) . .
C142 C141 C14 111.60(18) . .
C143 C141 C14 111.25(17) . .
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 . .
C16 C15 C14 122.42(17) . .
C16 C15 H15 118.8 . .
C14 C15 H15 118.8 . .
C15 C16 C11 120.33(16) . .
C15 C16 S1 119.13(13) . .
C11 C16 S1 119.82(14) . .
C16 S1 C42 107.95(8) . .
C21 O21 Mn1 119.34(11) . .
C21 O21 Ca1 126.33(11) . 2_756
Mn1 O21 Ca1 113.59(5) . 2_756
O21 C21 C26 123.52(17) . .
O21 C21 C22 121.76(17) . .
C26 C21 C22 114.71(17) . .
C23 C22 C21 121.86(19) . .
C23 C22 S3 116.95(16) . .
C21 C22 S3 121.17(14) . .
C24 C23 C22 123.1(2) . .
C24 C23 H23 118.5 . .
C22 C23 H23 118.5 . .
C23 C24 C25 115.79(18) . .
C23 C24 C241 122.6(2) . .
C25 C24 C241 121.7(2) . .
C247 C241 C24 119.2(6) . .
C243 C241 C24 113.7(3) . .
C243 C241 C242 109.3(4) . .
C24 C241 C242 109.0(2) . .
C243 C241 C244 111.4(3) . .
C24 C241 C244 110.1(3) . .
C242 C241 C244 102.7(3) . .
C247 C241 C245 109.1(8) . .
C24 C241 C245 105.6(5) . .
C247 C241 C246 117.5(7) . .
C24 C241 C246 106.0(3) . .
C245 C241 C246 96.6(5) . .
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 . .
C241 C245 H24J 109.5 . .
C241 C245 H24K 109.5 . .
H24J C245 H24K 109.5 . .
C241 C245 H24L 109.5 . .
H24J C245 H24L 109.5 . .
H24K C245 H24L 109.5 . .
C241 C246 H24M 109.5 . .
C241 C246 H24N 109.5 . .
H24M C246 H24N 109.5 . .
C241 C246 H24O 109.5 . .
H24M C246 H24O 109.5 . .
H24N C246 H24O 109.5 . .
C241 C247 H24P 109.5 . .
C241 C247 H24Q 109.5 . .
H24P C247 H24Q 109.5 . .
C241 C247 H24R 109.5 . .
H24P C247 H24R 109.5 . .
H24Q C247 H24R 109.5 . .
C26 C25 C24 122.2(2) . .
C26 C25 H25 118.9 . .
C24 C25 H25 118.9 . .
C25 C26 C21 122.37(19) . .
C25 C26 S2 116.52(16) . .
C21 C26 S2 121.11(14) . .
C12 S2 C26 102.64(9) . .
C12 S2 Mn1 94.64(6) . .
C26 S2 Mn1 90.84(6) . .
C31 O31 Ca1 132.39(11) . .
C31 O31 Ca1 126.91(11) . 2_756
Ca1 O31 Ca1 100.44(4) . 2_756
O31 C31 C36 122.32(16) . .
O31 C31 C32 124.13(16) . .
C36 C31 C32 113.54(15) . .
C33 C32 C31 122.56(17) . .
C33 C32 S4 118.24(14) . .
C31 C32 S4 119.19(13) . .
C32 C33 C34 122.26(18) . .
C32 C33 H33 118.9 . .
C34 C33 H33 118.9 . .
C35 C34 C33 115.63(17) . .
C35 C34 C341 120.90(18) . .
C33 C34 C341 123.46(18) . .
C342 C341 C344 112.6(3) . .
C342 C341 C34 113.1(2) . .
C344 C341 C34 110.0(2) . .
C342 C341 C343 105.8(3) . .
C344 C341 C343 106.6(2) . .
C34 C341 C343 108.5(2) . .
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 123.06(17) . .
C36 C35 H35 118.5 . .
C34 C35 H35 118.5 . .
C35 C36 C31 122.89(17) . .
C35 C36 S3 117.98(14) . .
C31 C36 S3 119.13(13) . .
C22 S3 C36 101.29(9) . .
C22 S3 Ca1 99.27(6) . 2_756
C36 S3 Ca1 100.39(6) . 2_756
C41 O41 Ca1 133.96(12) . .
C41 O41 H41 114(2) . .
Ca1 O41 H41 110(2) . .
O41 C41 C46 118.91(16) . .
O41 C41 C42 122.95(16) . .
C46 C41 C42 118.13(15) . .
C43 C42 C41 120.07(17) . .
C43 C42 S1 116.47(14) . .
C41 C42 S1 122.95(13) . .
C42 C43 C44 122.28(17) . .
C42 C43 H43 118.9 . .
C44 C43 H43 118.9 . .
C45 C44 C43 116.83(16) . .
C45 C44 C441 121.24(17) . .
C43 C44 C441 121.90(17) . .
C442 C441 C443 107.8(2) . .
C442 C441 C44 112.08(18) . .
C443 C441 C44 110.63(17) . .
C442 C441 C444 108.8(2) . .
C443 C441 C444 109.71(19) . .
C44 C441 C444 107.82(17) . .
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 . .
C44 C45 C46 122.48(17) . .
C44 C45 H45 118.8 . .
C46 C45 H45 118.8 . .
C45 C46 C41 120.13(16) . .
C45 C46 S4 120.17(14) . .
C41 C46 S4 119.68(13) . .
C32 S4 C46 102.73(8) . .
C32 S4 Ca1 96.05(6) . .
C46 S4 Ca1 101.25(6) . .
C51 O51 Mn2 127.50(11) . .
O51 C51 C56 121.87(16) . .
O51 C51 C52 120.85(16) . .
C56 C51 C52 117.27(16) . .
C53 C52 C51 121.39(16) . .
C53 C52 S6 120.68(14) . .
C51 C52 S6 117.90(13) . .
C52 C53 C54 121.31(17) . .
C52 C53 H53 119.3 . .
C54 C53 H53 119.3 . .
C55 C54 C53 117.09(16) . .
C55 C54 C541 121.50(17) . .
C53 C54 C541 121.34(17) . .
C542 C541 C544 112.9(3) . .
C542 C541 C54 110.96(18) . .
C544 C541 C54 108.46(19) . .
C542 C541 C543 105.4(2) . .
C544 C541 C543 108.5(3) . .
C54 C541 C543 110.56(18) . .
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 122.14(17) . .
C56 C55 H55 118.9 . .
C54 C55 H55 118.9 . .
C55 C56 C51 120.72(17) . .
C55 C56 S5 118.96(13) . .
C51 C56 S5 119.70(13) . .
C56 S5 C82 107.89(8) . .
C61 O61 Mn2 119.39(11) . .
C61 O61 Ca2 126.08(11) . 2_655
Mn2 O61 Ca2 113.08(5) . 2_655
O61 C61 C66 123.75(16) . .
O61 C61 C62 122.09(16) . .
C66 C61 C62 114.16(15) . .
C63 C62 C61 122.15(17) . .
C63 C62 S7 116.72(14) . .
C61 C62 S7 121.09(13) . .
C64 C63 C62 122.87(17) . .
C64 C63 H63 118.6 . .
C62 C63 H63 118.6 . .
C65 C64 C63 116.19(16) . .
C65 C64 C641 123.74(18) . .
C63 C64 C641 120.07(17) . .
C643 C641 C644 107.5(2) . .
C643 C641 C642 108.3(2) . .
C644 C641 C642 111.5(3) . .
C643 C641 C64 109.96(18) . .
C644 C641 C64 111.10(19) . .
C642 C641 C64 108.44(18) . .
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 . .
C64 C65 C66 122.21(18) . .
C64 C65 H65 118.9 . .
C66 C65 H65 118.9 . .
C65 C66 C61 122.38(17) . .
C65 C66 S6 117.08(14) . .
C61 C66 S6 120.53(13) . .
C52 S6 C66 101.72(8) . .
C52 S6 Mn2 94.77(6) . .
C66 S6 Mn2 90.93(6) . .
C71 O71 Ca2 132.41(11) . .
C71 O71 Ca2 125.91(10) . 2_655
Ca2 O71 Ca2 100.99(4) . 2_655
O71 C71 C76 122.40(15) . .
O71 C71 C72 123.48(16) . .
C76 C71 C72 114.10(15) . .
C73 C72 C71 121.83(16) . .
C73 C72 S8 119.31(14) . .
C71 C72 S8 118.81(13) . .
C72 C73 C74 122.85(17) . .
C72 C73 H73 118.6 . .
C74 C73 H73 118.6 . .
C75 C74 C73 116.14(17) . .
C75 C74 C741 122.16(19) . .
C73 C74 C741 121.70(18) . .
C747 C741 C746 119.6(10) . .
C747 C741 C74 115.5(7) . .
C743 C741 C74 110.1(3) . .
C746 C741 C74 111.5(7) . .
C743 C741 C744 110.7(3) . .
C74 C741 C744 112.2(2) . .
C747 C741 C745 102.4(9) . .
C746 C741 C745 96.0(9) . .
C74 C741 C745 108.7(5) . .
C743 C741 C742 107.9(3) . .
C74 C741 C742 109.6(2) . .
C744 C741 C742 106.1(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 . .
C741 C745 H74J 109.5 . .
C741 C745 H74K 109.5 . .
H74J C745 H74K 109.5 . .
C741 C745 H74L 109.5 . .
H74J C745 H74L 109.5 . .
H74K C745 H74L 109.5 . .
C741 C746 H74M 109.5 . .
C741 C746 H74N 109.5 . .
H74M C746 H74N 109.5 . .
C741 C746 H74O 109.5 . .
H74M C746 H74O 109.5 . .
H74N C746 H74O 109.5 . .
C741 C747 H74P 109.5 . .
C741 C747 H74Q 109.4 . .
H74P C747 H74Q 109.5 . .
C741 C747 H74R 109.5 . .
H74P C747 H74R 109.5 . .
H74Q C747 H74R 109.5 . .
C74 C75 C76 122.13(17) . .
C74 C75 H75 118.9 . .
C76 C75 H75 118.9 . .
C75 C76 C71 122.87(16) . .
C75 C76 S7 117.82(14) . .
C71 C76 S7 119.30(13) . .
C76 S7 C62 100.80(8) . .
C76 S7 Ca2 99.32(6) . 2_655
C62 S7 Ca2 100.10(6) . 2_655
C81 O81 Ca2 132.43(11) . .
C81 O81 H81 106(2) . .
Ca2 O81 H81 120(2) . .
O81 C81 C82 122.82(16) . .
O81 C81 C86 119.10(16) . .
C82 C81 C86 118.07(15) . .
C83 C82 C81 119.96(17) . .
C83 C82 S5 116.71(14) . .
C81 C82 S5 122.87(13) . .
C82 C83 C84 122.77(18) . .
C82 C83 H83 118.6 . .
C84 C83 H83 118.6 . .
C83 C84 C85 116.56(16) . .
C83 C84 C841 121.58(18) . .
C85 C84 C841 121.78(18) . .
C844 C841 C842 113.3(3) . .
C846 C841 C84 117.2(3) . .
C844 C841 C84 109.2(2) . .
C842 C841 C84 111.5(3) . .
C846 C841 C845 112.1(6) . .
C84 C841 C845 111.0(5) . .
C844 C841 C843 108.6(3) . .
C842 C841 C843 107.1(3) . .
C84 C841 C843 106.9(2) . .
C846 C841 C847 105.7(5) . .
C84 C841 C847 105.9(3) . .
C845 C841 C847 103.6(5) . .
C841 C842 H84A 109.5 . .
C841 C842 H84B 109.5 . .
H84A C842 H84B 109.5 . .
C841 C842 H84C 109.5 . .
H84A C842 H84C 109.5 . .
H84B C842 H84C 109.5 . .
C841 C843 H84D 109.5 . .
C841 C843 H84E 109.5 . .
H84D C843 H84E 109.5 . .
C841 C843 H84F 109.5 . .
H84D C843 H84F 109.5 . .
H84E C843 H84F 109.5 . .
C841 C844 H84G 109.5 . .
C841 C844 H84H 109.5 . .
H84G C844 H84H 109.5 . .
C841 C844 H84I 109.5 . .
H84G C844 H84I 109.5 . .
H84H 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 121.95(17) . .
C86 C85 H85 119 . .
C84 C85 H85 119 . .
C85 C86 C81 120.63(16) . .
C85 C86 S8 119.25(14) . .
C81 C86 S8 120.08(13) . .
C72 S8 C86 103.30(8) . .
C72 S8 Ca2 97.03(6) . .
C86 S8 Ca2 100.29(6) . .
O10 C10 N10 125.8(14) . .
O10 C10 H10 117.1 . .
N10 C10 H10 117.1 . .
C103 N10 C10' 119.6(12) . .
C103 N10 C101 115.6(9) . .
C10' N10 C101 124.8(8) . .
C102 N10 C101 117.3(5) . .
C102 N10 C10 122.2(9) . .
C101 N10 C10 120.2(7) . .
N10 C101 H10A 109.5 . .
N10 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
N10 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
N10 C102 H10D 109.5 . .
N10 C102 H10E 109.5 . .
N10 C102 H10F 109.5 . .
O10' C10' N10 135.7(16) . .
O10' C10' H10' 112.1 . .
N10 C10' H10' 112.1 . .
N10 C103 H10G 109.5 . .
N10 C103 H10H 109.5 . .
H10G C103 H10H 109.5 . .
N10 C103 H10I 109.5 . .
H10G C103 H10I 109.5 . .
H10H C103 H10I 109.5 . .
C20 O20 Ca1 144.60(12) . .
O20 C20 N20 123.79(19) . .
O20 C20 H20 118.1 . .
N20 C20 H20 118.1 . .
C20 N20 C202 121.92(18) . .
C20 N20 C201 120.2(2) . .
C202 N20 C201 117.9(2) . .
N20 C201 H20A 109.5 . .
N20 C201 H20B 109.5 . .
H20A C201 H20B 109.5 . .
N20 C201 H20C 109.5 . .
H20A C201 H20C 109.5 . .
H20B C201 H20C 109.5 . .
N20 C202 H20D 109.5 . .
N20 C202 H20E 109.5 . .
H20D C202 H20E 109.5 . .
N20 C202 H20F 109.5 . .
H20D C202 H20F 109.5 . .
H20E C202 H20F 109.5 . .
C30 O30 Ca1 129.20(16) . .
C30' O30 Ca1 128.4(3) . .
O30 C30 N30 124.0(2) . .
O30 C30 H30 118 . .
N30 C30 H30 118 . .
C303 N30 C30' 126.4(5) . .
C30 N30 C302 122.5(2) . .
C30 N30 C301 118.8(2) . .
C302 N30 C301 118.7(2) . .
C303 N30 C304 117.4(5) . .
C30' N30 C304 112.2(5) . .
N30 C301 H30A 109.5 . .
N30 C301 H30B 109.5 . .
N30 C301 H30C 109.5 . .
N30 C302 H30D 109.5 . .
N30 C302 H30E 109.5 . .
N30 C302 H30F 109.5 . .
O30 C30' N30 120.2(5) . .
O30 C30' H30' 119.9 . .
N30 C30' H30' 119.9 . .
N30 C303 H30G 109.5 . .
N30 C303 H30H 109.5 . .
H30G C303 H30H 109.5 . .
N30 C303 H30I 109.5 . .
H30G C303 H30I 109.5 . .
H30H C303 H30I 109.5 . .
N30 C304 H30J 109.5 . .
N30 C304 H30K 109.5 . .
H30J C304 H30K 109.5 . .
N30 C304 H30L 109.5 . .
H30J C304 H30L 109.5 . .
H30K C304 H30L 109.5 . .
O40 C40 N40 126.3(3) . .
O40 C40 H40 116.9 . .
N40 C40 H40 116.9 . .
C40 N40 C402 121.1(2) . .
C40 N40 C401 121.2(2) . .
C402 N40 C401 117.6(2) . .
N40 C401 H40A 109.5 . .
N40 C401 H40B 109.5 . .
H40A C401 H40B 109.5 . .
N40 C401 H40C 109.5 . .
H40A C401 H40C 109.5 . .
H40B C401 H40C 109.5 . .
N40 C402 H40D 109.5 . .
N40 C402 H40E 109.5 . .
H40D C402 H40E 109.5 . .
N40 C402 H40F 109.5 . .
H40D C402 H40F 109.5 . .
H40E C402 H40F 109.5 . .
C50 O50 Ca2 145.42(13) . .
O50 C50 N50 124.58(18) . .
O50 C50 H50 117.7 . .
N50 C50 H50 117.7 . .
C50 N50 C502 121.1(2) . .
C50 N50 C501 121.45(17) . .
C502 N50 C501 117.4(2) . .
N50 C501 H50A 109.5 . .
N50 C501 H50B 109.5 . .
H50A C501 H50B 109.5 . .
N50 C501 H50C 109.5 . .
H50A C501 H50C 109.5 . .
H50B C501 H50C 109.5 . .
N50 C502 H50D 109.5 . .
N50 C502 H50E 109.5 . .
H50D C502 H50E 109.5 . .
N50 C502 H50F 109.5 . .
H50D C502 H50F 109.5 . .
H50E C502 H50F 109.5 . .
C60' O60 Ca2 129.8(3) . .
C60 O60 Ca2 129.93(15) . .
C603 N60 C60' 125.4(5) . .
C60 N60 C601 123.2(2) . .
C60 N60 C602 118.9(2) . .
C601 N60 C602 117.9(2) . .
C603 N60 C604 120.2(5) . .
C60' N60 C604 110.4(5) . .
O60 C60 N60 124.8(2) . .
O60 C60 H60 117.6 . .
N60 C60 H60 117.6 . .
N60 C601 H60A 109.5 . .
N60 C601 H60B 109.5 . .
N60 C601 H60C 109.5 . .
N60 C602 H60D 109.5 . .
N60 C602 H60E 109.5 . .
N60 C602 H60F 109.5 . .
O60 C60' N60 122.1(5) . .
O60 C60' H60' 118.9 . .
N60 C60' H60' 118.9 . .
N60 C603 H60G 109.5 . .
N60 C603 H60H 109.5 . .
H60G C603 H60H 109.5 . .
N60 C603 H60I 109.5 . .
H60G C603 H60I 109.5 . .
H60H C603 H60I 109.5 . .
N60 C604 H60J 109.5 . .
N60 C604 H60K 109.5 . .
H60J C604 H60K 109.5 . .
N60 C604 H60L 109.5 . .
H60J C604 H60L 109.5 . .
H60K C604 H60L 109.5 . .
O70 C70 N70 125.3(3) . .
O70 C70 H70 117.4 . .
N70 C70 H70 117.4 . .
C70 N70 C701 122.5(2) . .
C70 N70 C702 120.1(2) . .
C701 N70 C702 117.2(2) . .
N70 C701 H70A 109.5 . .
N70 C701 H70B 109.5 . .
H70A C701 H70B 109.5 . .
N70 C701 H70C 109.5 . .
H70A C701 H70C 109.5 . .
H70B C701 H70C 109.5 . .
N70 C702 H70D 109.5 . .
N70 C702 H70E 109.5 . .
H70D C702 H70E 109.5 . .
N70 C702 H70F 109.5 . .
H70D C702 H70F 109.5 . .
H70E C702 H70F 109.5 . .
O80 C80 N80 126.1(2) . .
O80 C80 H80 116.9 . .
N80 C80 H80 116.9 . .
C80 N80 C801 120.2(2) . .
C80 N80 C802 121.5(2) . .
C801 N80 C802 118.3(2) . .
N80 C801 H80A 109.5 . .
N80 C801 H80B 109.5 . .
H80A C801 H80B 109.5 . .
N80 C801 H80C 109.5 . .
H80A C801 H80C 109.5 . .
H80B C801 H80C 109.5 . .
N80 C802 H80D 109.5 . .
N80 C802 H80E 109.5 . .
H80D C802 H80E 109.5 . .
N80 C802 H80F 109.5 . .
H80D C802 H80F 109.5 . .
H80E C802 H80F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O11 2.0759(13) 2_756
Mn1 O11 2.0759(13) .
Mn1 O21 2.1133(13) .
Mn1 O21 2.1133(13) 2_756
Mn1 S2 2.7035(5) 2_756
Mn1 S2 2.7035(5) .
Mn2 O51 2.0781(12) 2_655
Mn2 O51 2.0781(12) .
Mn2 O61 2.1269(12) .
Mn2 O61 2.1269(12) 2_655
Mn2 S6 2.7210(5) .
Mn2 S6 2.7210(5) 2_655
Ca1 O31 2.3075(12) .
Ca1 O20 2.3515(13) .
Ca1 O30 2.3890(15) .
Ca1 O21 2.4683(13) 2_756
Ca1 O31 2.4787(12) 2_756
Ca1 O41 2.5164(13) .
Ca1 S3 2.8888(5) 2_756
Ca1 S4 3.0653(6) .
Ca2 O71 2.3070(12) .
Ca2 O50 2.3661(13) .
Ca2 O60 2.3916(14) .
Ca2 O71 2.4472(12) 2_655
Ca2 O81 2.4800(13) .
Ca2 O61 2.4850(13) 2_655
Ca2 S7 2.8759(5) 2_655
Ca2 S8 3.0250(5) .
O11 C11 1.319(2) .
C11 C12 1.406(3) .
C11 C16 1.414(2) .
C12 C13 1.398(3) .
C12 S2 1.7827(19) .
C13 C14 1.397(3) .
C13 H13 0.95 .
C14 C15 1.402(3) .
C14 C141 1.531(3) .
C141 C144 1.520(3) .
C141 C142 1.524(3) .
C141 C143 1.524(3) .
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 1.396(3) .
C15 H15 0.95 .
C16 S1 1.7798(18) .
S1 C42 1.7888(19) .
O21 C21 1.324(2) .
O21 Ca1 2.4683(13) 2_756
C21 C26 1.416(3) .
C21 C22 1.418(3) .
C22 C23 1.393(3) .
C22 S3 1.784(2) .
C23 C24 1.387(3) .
C23 H23 0.95 .
C24 C25 1.400(3) .
C24 C241 1.526(3) .
C241 C247 1.426(9) .
C241 C243 1.476(6) .
C241 C242 1.543(5) .
C241 C244 1.569(5) .
C241 C245 1.574(8) .
C241 C246 1.586(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 .
C245 H24J 0.98 .
C245 H24K 0.98 .
C245 H24L 0.98 .
C246 H24M 0.98 .
C246 H24N 0.98 .
C246 H24O 0.98 .
C247 H24P 0.98 .
C247 H24Q 0.98 .
C247 H24R 0.98 .
C25 C26 1.394(3) .
C25 H25 0.95 .
C26 S2 1.789(2) .
O31 C31 1.305(2) .
O31 Ca1 2.4787(12) 2_756
C31 C36 1.428(2) .
C31 C32 1.428(3) .
C32 C33 1.400(2) .
C32 S4 1.7808(18) .
C33 C34 1.405(3) .
C33 H33 0.95 .
C34 C35 1.389(3) .
C34 C341 1.538(3) .
C341 C342 1.483(4) .
C341 C344 1.510(4) .
C341 C343 1.558(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 1.384(3) .
C35 H35 0.95 .
C36 S3 1.7842(19) .
S3 Ca1 2.8888(5) 2_756
O41 C41 1.342(2) .
O41 H41 0.822(18) .
C41 C46 1.409(3) .
C41 C42 1.410(3) .
C42 C43 1.397(2) .
C43 C44 1.399(3) .
C43 H43 0.95 .
C44 C45 1.393(3) .
C44 C441 1.539(3) .
C441 C442 1.521(3) .
C441 C443 1.531(3) .
C441 C444 1.542(3) .
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 1.394(2) .
C45 H45 0.95 .
C46 S4 1.7853(18) .
O51 C51 1.321(2) .
C51 C56 1.406(2) .
C51 C52 1.411(2) .
C52 C53 1.388(2) .
C52 S6 1.7842(18) .
C53 C54 1.407(3) .
C53 H53 0.95 .
C54 C55 1.396(3) .
C54 C541 1.537(3) .
C541 C542 1.505(3) .
C541 C544 1.511(4) .
C541 C543 1.556(4) .
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 1.394(3) .
C55 H55 0.95 .
C56 S5 1.7807(18) .
S5 C82 1.7873(19) .
O61 C61 1.324(2) .
O61 Ca2 2.4850(13) 2_655
C61 C66 1.420(3) .
C61 C62 1.423(2) .
C62 C63 1.391(2) .
C62 S7 1.7834(19) .
C63 C64 1.388(3) .
C63 H63 0.95 .
C64 C65 1.386(3) .
C64 C641 1.539(3) .
C641 C643 1.526(3) .
C641 C644 1.531(4) .
C641 C642 1.533(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 1.402(2) .
C65 H65 0.95 .
C66 S6 1.7958(18) .
O71 C71 1.312(2) .
O71 Ca2 2.4472(12) 2_655
C71 C76 1.422(2) .
C71 C72 1.426(2) .
C72 C73 1.394(2) .
C72 S8 1.7797(18) .
C73 C74 1.396(3) .
C73 H73 0.95 .
C74 C75 1.388(3) .
C74 C741 1.537(3) .
C741 C747 1.490(9) .
C741 C743 1.494(5) .
C741 C746 1.525(9) .
C741 C744 1.538(4) .
C741 C745 1.543(8) .
C741 C742 1.557(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 .
C745 H74J 0.98 .
C745 H74K 0.98 .
C745 H74L 0.98 .
C746 H74M 0.98 .
C746 H74N 0.98 .
C746 H74O 0.98 .
C747 H74P 0.98 .
C747 H74Q 0.98 .
C747 H74R 0.98 .
C75 C76 1.394(2) .
C75 H75 0.95 .
C76 S7 1.7777(18) .
S7 Ca2 2.8759(5) 2_655
O81 C81 1.346(2) .
O81 H81 0.829(17) .
C81 C82 1.405(3) .
C81 C86 1.407(2) .
C82 C83 1.385(3) .
C83 C84 1.397(3) .
C83 H83 0.95 .
C84 C85 1.401(3) .
C84 C841 1.532(3) .
C841 C846 1.450(8) .
C841 C844 1.474(4) .
C841 C842 1.485(7) .
C841 C845 1.555(13) .
C841 C843 1.588(5) .
C841 C847 1.664(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 1.384(2) .
C85 H85 0.95 .
C86 S8 1.7898(18) .
O10 C10 1.145(15) .
C10 N10 1.443(12) .
C10 H10 0.95 .
N10 C103 1.336(16) .
N10 C10' 1.348(15) .
N10 C102 1.406(8) .
N10 C101 1.441(3) .
C101 H10A 0.98 .
C101 H10B 0.98 .
C101 H10C 0.98 .
C102 H10D 0.98 .
C102 H10E 0.98 .
C102 H10F 0.98 .
O10' C10' 1.197(15) .
C10' H10' 0.95 .
C103 H10G 0.98 .
C103 H10H 0.98 .
C103 H10I 0.98 .
O20 C20 1.238(2) .
C20 N20 1.326(3) .
C20 H20 0.95 .
N20 C202 1.451(3) .
N20 C201 1.453(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 .
O30 C30 1.230(3) .
O30 C30' 1.241(7) .
C30 N30 1.350(3) .
C30 H30 0.95 .
N30 C303 1.383(7) .
N30 C30' 1.386(7) .
N30 C302 1.422(3) .
N30 C301 1.455(3) .
N30 C304 1.541(7) .
C301 H30A 0.98 .
C301 H30B 0.98 .
C301 H30C 0.98 .
C302 H30D 0.98 .
C302 H30E 0.98 .
C302 H30F 0.98 .
C30' H30' 0.95 .
C303 H30G 0.98 .
C303 H30H 0.98 .
C303 H30I 0.98 .
C304 H30J 0.98 .
C304 H30K 0.98 .
C304 H30L 0.98 .
O40 C40 1.222(3) .
C40 N40 1.324(3) .
C40 H40 0.95 .
N40 C402 1.439(3) .
N40 C401 1.444(3) .
C401 H40A 0.98 .
C401 H40B 0.98 .
C401 H40C 0.98 .
C402 H40D 0.98 .
C402 H40E 0.98 .
C402 H40F 0.98 .
O50 C50 1.220(2) .
C50 N50 1.324(3) .
C50 H50 0.95 .
N50 C502 1.452(3) .
N50 C501 1.456(3) .
C501 H50A 0.98 .
C501 H50B 0.98 .
C501 H50C 0.98 .
C502 H50D 0.98 .
C502 H50E 0.98 .
C502 H50F 0.98 .
O60 C60' 1.189(7) .
O60 C60 1.225(3) .
N60 C603 1.311(8) .
N60 C60 1.336(3) .
N60 C60' 1.404(7) .
N60 C601 1.415(4) .
N60 C602 1.483(4) .
N60 C604 1.572(8) .
C60 H60 0.95 .
C601 H60A 0.98 .
C601 H60B 0.98 .
C601 H60C 0.98 .
C602 H60D 0.98 .
C602 H60E 0.98 .
C602 H60F 0.98 .
C60' H60' 0.95 .
C603 H60G 0.98 .
C603 H60H 0.98 .
C603 H60I 0.98 .
C604 H60J 0.98 .
C604 H60K 0.98 .
C604 H60L 0.98 .
O70 C70 1.227(3) .
C70 N70 1.328(3) .
C70 H70 0.95 .
N70 C701 1.435(3) .
N70 C702 1.446(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 .
O80 C80 1.219(3) .
C80 N80 1.338(3) .
C80 H80 0.95 .
N80 C801 1.437(3) .
N80 C802 1.446(3) .
C801 H80A 0.98 .
C801 H80B 0.98 .
C801 H80C 0.98 .
C802 H80D 0.98 .
C802 H80E 0.98 .
C802 H80F 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
O41 H41 O11 0.822(18) 1.618(18) 2.4395(19) 178(4)
O81 H81 O51 0.829(17) 1.631(19) 2.4335(18) 162(3)
