# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gk258a

_database_code_depnum_ccdc_archive 'CCDC 983277'
_audit_update_record             
;
2014-10-28 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

_audit_creation_date             2014-01-12T16:22:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C108 H166 Mn4 O20 S4'
_chemical_formula_moiety         'C100 H142 Mn4 O16 S4, 4(C2 H6 O)'
_chemical_formula_weight         2132.41

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  -P_1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1507(16)
_cell_length_b                   12.4163(16)
_cell_length_c                   18.597(2)
_cell_angle_alpha                87.084(10)
_cell_angle_beta                 83.453(10)
_cell_angle_gamma                84.328(11)
_cell_volume                     2771.4(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2685
_cell_measurement_theta_min      3.5755
_cell_measurement_theta_max      67.0614

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            dark_purple
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1138
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.083
8 0 0 0.0154
0 0 -1 0.0494
0 0 1 0.0001
0 1 0 0.1338
7 -3 4 0.0202
-2 -8 0 0.033

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.841
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
      CrysAlisPro, Oxford Diffraction Ltd.,

;
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_T_max  0.797

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      -0.0011457327
_diffrn_orient_matrix_ub_12      0.1239952634
_diffrn_orient_matrix_ub_13      0.0021346619
_diffrn_orient_matrix_ub_21      -0.1275503649
_diffrn_orient_matrix_ub_22      0.0102610292
_diffrn_orient_matrix_ub_23      0.0181706065
_diffrn_orient_matrix_ub_31      0.0134453283
_diffrn_orient_matrix_ub_32      -0.0108259192
_diffrn_orient_matrix_ub_33      0.0815351011
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.1295
_diffrn_reflns_av_unetI/netI     0.171
_diffrn_reflns_number            27053
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.58
_diffrn_reflns_theta_max         68.59
_diffrn_reflns_theta_full        67.5
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.963
_reflns_number_total             9837
_reflns_number_gt                3831
_reflns_threshold_expression     I>2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_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_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_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

One tBu group, the coordinated ethanol molecule, one of the two dmso
 molecules and both solvent molecules were all modelled as being disordered 
over two sets of sites. The occupancies for the two components of the 
disordered t-butyl group were refined to 0.667(18) and its complement with
 the site occupancies of the remaining disordered atoms set at 0.5 
after trial refinement.  Geometries of the atoms of the t-butyl group
 and solvent EtOH molecules were restrained to ideal values. The carbon atoms
of the minor component of the disordered t-butyl group and of the
solvent atoms were refined with isotropic displacement parameters. 
Hydroxyl hydrogen atoms were not located. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1395P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9837
_refine_ls_number_parameters     642
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1898
_refine_ls_R_factor_gt           0.0903
_refine_ls_wR_factor_ref         0.2614
_refine_ls_wR_factor_gt          0.2195
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_restrained_S_all      0.884
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.123

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.52967(11) 0.35332(9) 0.38464(6) 0.0481(4) Uani 1 1 d . C .
Mn2 Mn 0.36706(12) 0.48226(10) 0.51281(6) 0.0506(4) Uani 1 1 d . . .
O11 O 0.3880(4) 0.4448(4) 0.3976(2) 0.0446(13) Uani 1 1 d . . .
C11 C 0.3321(7) 0.4760(6) 0.3401(4) 0.044(2) Uani 1 1 d . . .
C12 C 0.3535(7) 0.5755(6) 0.3012(4) 0.044(2) Uani 1 1 d . . .
C13 C 0.2934(7) 0.6056(6) 0.2436(4) 0.045(2) Uani 1 1 d . . .
H13 H 0.3056 0.673 0.219 0.055 Uiso 1 1 calc R . .
C14 C 0.2165(7) 0.5447(6) 0.2190(4) 0.047(2) Uani 1 1 d . . .
C141 C 0.1568(7) 0.5823(6) 0.1539(5) 0.055(2) Uani 1 1 d . . .
C142 C 0.0750(8) 0.6813(7) 0.1737(5) 0.079(3) Uani 1 1 d . . .
H14A H 0.0203 0.6612 0.2138 0.119 Uiso 1 1 calc R . .
H14B H 0.0366 0.7068 0.1316 0.119 Uiso 1 1 calc R . .
H14C H 0.1158 0.7392 0.1885 0.119 Uiso 1 1 calc R . .
C143 C 0.2422(9) 0.6099(8) 0.0892(5) 0.078(3) Uani 1 1 d . . .
H14D H 0.2815 0.6709 0.101 0.117 Uiso 1 1 calc R . .
H14E H 0.2035 0.6297 0.0464 0.117 Uiso 1 1 calc R . .
H14F H 0.2959 0.5468 0.0793 0.117 Uiso 1 1 calc R . .
C144 C 0.0910(7) 0.4948(6) 0.1281(4) 0.058(2) Uani 1 1 d . . .
H14G H 0.1405 0.4285 0.1194 0.087 Uiso 1 1 calc R . .
H14H H 0.0603 0.5205 0.0832 0.087 Uiso 1 1 calc R . .
H14I H 0.0301 0.4796 0.1654 0.087 Uiso 1 1 calc R . .
C15 C 0.1995(7) 0.4453(6) 0.2576(4) 0.047(2) Uani 1 1 d . . .
H15 H 0.148 0.4008 0.2423 0.056 Uiso 1 1 calc R . .
C16 C 0.2553(7) 0.4104(5) 0.3168(4) 0.044(2) Uani 1 1 d . . .
C1 C 0.2380(7) 0.2999(6) 0.3534(4) 0.049(2) Uani 1 1 d . . .
H1A H 0.1604 0.2838 0.3509 0.059 Uiso 1 1 calc R . .
H1B H 0.2498 0.3015 0.4051 0.059 Uiso 1 1 calc R . .
O21 O 0.6077(4) 0.4859(4) 0.3748(2) 0.0453(14) Uani 1 1 d . . .
C21 C 0.6348(6) 0.5346(6) 0.3081(4) 0.0411(19) Uani 1 1 d . . .
C22 C 0.7327(7) 0.5046(6) 0.2671(4) 0.045(2) Uani 1 1 d . . .
C23 C 0.7569(7) 0.5545(6) 0.1981(4) 0.050(2) Uani 1 1 d . . .
H23 H 0.8256 0.5341 0.1702 0.06 Uiso 1 1 calc R . .
C24 C 0.6821(7) 0.6329(6) 0.1702(4) 0.0425(19) Uani 1 1 d . . .
C241 C 0.7048(7) 0.6893(6) 0.0961(4) 0.051(2) Uani 1 1 d . . .
C242 C 0.8121(8) 0.6395(7) 0.0527(5) 0.069(3) Uani 1 1 d . . .
H24A H 0.8081 0.5615 0.0491 0.104 Uiso 1 1 calc R . .
H24B H 0.8765 0.6513 0.0776 0.104 Uiso 1 1 calc R . .
H24C H 0.8199 0.6739 0.0041 0.104 Uiso 1 1 calc R . .
C243 C 0.6099(9) 0.6819(8) 0.0513(5) 0.082(3) Uani 1 1 d . . .
H24D H 0.5998 0.6056 0.0456 0.123 Uiso 1 1 calc R . .
H24E H 0.6269 0.7171 0.0035 0.123 Uiso 1 1 calc R . .
H24F H 0.5415 0.7181 0.0758 0.123 Uiso 1 1 calc R . .
C244 C 0.7222(9) 0.8081(7) 0.1061(5) 0.080(3) Uani 1 1 d . . .
H24G H 0.7399 0.8441 0.0586 0.12 Uiso 1 1 calc R . .
H24H H 0.7838 0.8115 0.1354 0.12 Uiso 1 1 calc R . .
H24I H 0.6541 0.8448 0.1306 0.12 Uiso 1 1 calc R . .
C25 C 0.5852(8) 0.6616(6) 0.2122(4) 0.051(2) Uani 1 1 d . . .
H25 H 0.5353 0.7171 0.1936 0.061 Uiso 1 1 calc R . .
C26 C 0.5539(7) 0.6151(6) 0.2809(4) 0.046(2) Uani 1 1 d . . .
C2 C 0.4423(7) 0.6431(6) 0.3207(4) 0.049(2) Uani 1 1 d . . .
H2A H 0.4191 0.7205 0.3103 0.059 Uiso 1 1 calc R . .
H2B H 0.448 0.6335 0.3734 0.059 Uiso 1 1 calc R . .
O31 O 0.6703(5) 0.2685(4) 0.3757(3) 0.0501(14) Uani 1 1 d . . .
C31 C 0.7210(7) 0.2387(6) 0.3108(4) 0.048(2) Uani 1 1 d . . .
C32 C 0.6973(7) 0.1382(6) 0.2839(4) 0.044(2) Uani 1 1 d . A .
C33 C 0.7518(7) 0.1074(6) 0.2171(4) 0.053(2) Uani 1 1 d . . .
H33 H 0.7378 0.0401 0.1996 0.063 Uiso 1 1 calc R . .
C34 C 0.8258(7) 0.1698(6) 0.1741(4) 0.049(2) Uani 1 1 d . . .
C341 C 0.8788(7) 0.1296(6) 0.1011(4) 0.051(2) Uani 1 1 d . . .
C342 C 0.9448(7) 0.0209(6) 0.1108(4) 0.060(2) Uani 1 1 d . . .
H34A H 0.8941 -0.0332 0.1296 0.09 Uiso 1 1 calc R . .
H34B H 0.9992 0.0267 0.1452 0.09 Uiso 1 1 calc R . .
H34C H 0.9838 -0.0012 0.0641 0.09 Uiso 1 1 calc R . .
C343 C 0.7885(8) 0.1203(7) 0.0512(4) 0.069(3) Uani 1 1 d . . .
H34D H 0.7349 0.0717 0.0742 0.104 Uiso 1 1 calc R . .
H34E H 0.8228 0.0911 0.005 0.104 Uiso 1 1 calc R . .
H34F H 0.7501 0.1921 0.0423 0.104 Uiso 1 1 calc R . .
C344 C 0.9594(7) 0.2100(7) 0.0615(4) 0.057(2) Uani 1 1 d . . .
H34G H 0.9898 0.1825 0.0141 0.086 Uiso 1 1 calc R . .
H34H H 1.0205 0.2165 0.0908 0.086 Uiso 1 1 calc R . .
H34I H 0.9185 0.2812 0.0549 0.086 Uiso 1 1 calc R . .
C35 C 0.8468(7) 0.2686(6) 0.2021(4) 0.046(2) Uani 1 1 d . . .
H35 H 0.8974 0.3126 0.1747 0.055 Uiso 1 1 calc R . .
C36 C 0.7949(7) 0.3031(6) 0.2691(4) 0.045(2) Uani 1 1 d . . .
C3 C 0.8147(7) 0.4138(6) 0.2950(4) 0.049(2) Uani 1 1 d . . .
H3A H 0.8918 0.4297 0.2777 0.059 Uiso 1 1 calc R . .
H3B H 0.8065 0.4118 0.3486 0.059 Uiso 1 1 calc R . .
O41 O 0.4540(4) 0.2255(4) 0.3992(2) 0.0468(14) Uani 1 1 d . . .
C41 C 0.4226(7) 0.1802(6) 0.3410(4) 0.047(2) Uani 1 1 d . . .
C42 C 0.3176(7) 0.2107(6) 0.3175(4) 0.049(2) Uani 1 1 d . . .
C43 C 0.2873(8) 0.1620(6) 0.2576(4) 0.057(2) Uani 1 1 d . . .
H43 H 0.2158 0.1823 0.2425 0.068 Uiso 1 1 calc R . .
C44 C 0.3584(7) 0.0844(6) 0.2191(4) 0.053(2) Uani 1 1 d . A .
C441 C 0.3269(7) 0.0316(6) 0.1532(4) 0.062(3) Uani 1 1 d D . .
C442 C 0.2305(11) 0.0962(10) 0.1234(8) 0.057(4) Uani 0.767(18) 1 d PD A 1
H44A H 0.2474 0.1716 0.1142 0.085 Uiso 0.767(18) 1 calc PR A 1
H44B H 0.1641 0.0936 0.1584 0.085 Uiso 0.767(18) 1 calc PR A 1
H44C H 0.2169 0.0657 0.0779 0.085 Uiso 0.767(18) 1 calc PR A 1
C443 C 0.4286(10) 0.0346(12) 0.0911(6) 0.087(6) Uani 0.767(18) 1 d PD A 1
H44D H 0.4428 0.1099 0.0785 0.131 Uiso 0.767(18) 1 calc PR A 1
H44E H 0.4104 0.0003 0.0482 0.131 Uiso 0.767(18) 1 calc PR A 1
H44F H 0.4951 -0.0047 0.1084 0.131 Uiso 0.767(18) 1 calc PR A 1
C444 C 0.3072(15) -0.0813(8) 0.1702(7) 0.081(5) Uani 0.767(18) 1 d PDU A 1
H44G H 0.3729 -0.1198 0.1889 0.122 Uiso 0.767(18) 1 calc PR A 1
H44H H 0.2926 -0.1152 0.1262 0.122 Uiso 0.767(18) 1 calc PR A 1
H44I H 0.2427 -0.0848 0.2067 0.122 Uiso 0.767(18) 1 calc PR A 1
C445 C 0.262(3) 0.099(3) 0.0995(19) 0.047(14) Uiso 0.233(18) 1 d PD A 2
H44J H 0.2116 0.1545 0.125 0.07 Uiso 0.233(18) 1 calc PR A 2
H44K H 0.2191 0.0524 0.075 0.07 Uiso 0.233(18) 1 calc PR A 2
H44L H 0.314 0.1342 0.0635 0.07 Uiso 0.233(18) 1 calc PR A 2
C446 C 0.405(3) -0.060(3) 0.118(2) 0.077(15) Uiso 0.233(18) 1 d PD A 2
H44M H 0.4463 -0.0999 0.1553 0.116 Uiso 0.233(18) 1 calc PR A 2
H44N H 0.4576 -0.0301 0.0805 0.116 Uiso 0.233(18) 1 calc PR A 2
H44O H 0.3614 -0.11 0.0968 0.116 Uiso 0.233(18) 1 calc PR A 2
C447 C 0.236(3) -0.044(3) 0.1935(17) 0.056(11) Uiso 0.233(18) 1 d PD A 2
H44P H 0.2709 -0.0946 0.2282 0.084 Uiso 0.233(18) 1 calc PR A 2
H44Q H 0.2063 -0.0852 0.1575 0.084 Uiso 0.233(18) 1 calc PR A 2
H44R H 0.1747 0.0013 0.2192 0.084 Uiso 0.233(18) 1 calc PR A 2
C45 C 0.4605(7) 0.0554(6) 0.2447(4) 0.051(2) Uani 1 1 d . . .
H45 H 0.509 0.0008 0.2204 0.061 Uiso 1 1 calc R A .
C46 C 0.4969(7) 0.1016(5) 0.3042(4) 0.049(2) Uani 1 1 d . A .
C4 C 0.6121(7) 0.0714(6) 0.3250(4) 0.051(2) Uani 1 1 d . . .
H4A H 0.6335 -0.0061 0.3157 0.061 Uiso 1 1 calc R A .
H4B H 0.6118 0.0809 0.3775 0.061 Uiso 1 1 calc R . .
O1 O 0.5274(4) 0.3836(4) 0.4967(2) 0.0433(13) Uani 1 1 d . . .
O2 O 0.2612(5) 0.3575(4) 0.5551(3) 0.0594(16) Uani 1 1 d . . .
S2 S 0.3048(2) 0.25156(18) 0.59057(12) 0.0648(7) Uani 1 1 d . . .
C201 C 0.2673(10) 0.1491(7) 0.5371(5) 0.087(4) Uani 1 1 d . . .
H20A H 0.3113 0.1509 0.4896 0.13 Uiso 1 1 calc R . .
H20B H 0.188 0.1619 0.5308 0.13 Uiso 1 1 calc R . .
H20C H 0.2819 0.0781 0.5614 0.13 Uiso 1 1 calc R . .
C202 C 0.2114(8) 0.2328(7) 0.6684(4) 0.066(3) Uani 1 1 d . . .
H20D H 0.2299 0.276 0.7072 0.1 Uiso 1 1 calc R . .
H20E H 0.2167 0.156 0.6839 0.1 Uiso 1 1 calc R . .
H20F H 0.1354 0.2558 0.6574 0.1 Uiso 1 1 calc R . .
O3 O 0.2153(6) 0.5777(5) 0.4958(3) 0.086(2) Uani 1 1 d . . .
S3 S 0.1104(4) 0.5519(4) 0.4759(2) 0.0603(12) Uani 0.5 1 d P B 1
C301 C 0.011(2) 0.614(2) 0.5387(14) 0.118(9) Uiso 0.5 1 d P B 1
H30A H 0.0107 0.5732 0.5853 0.177 Uiso 0.5 1 calc PR B 1
H30B H -0.0629 0.6148 0.5215 0.177 Uiso 0.5 1 calc PR B 1
H30C H 0.0273 0.6881 0.5447 0.177 Uiso 0.5 1 calc PR B 1
C302 C 0.0772(19) 0.6579(18) 0.4086(12) 0.053(6) Uiso 0.5 1 d P B 1
H30D H 0.1236 0.6433 0.3628 0.08 Uiso 0.5 1 calc PR B 1
H30E H 0.0915 0.7281 0.4256 0.08 Uiso 0.5 1 calc PR B 1
H30F H -0.0015 0.6594 0.401 0.08 Uiso 0.5 1 calc PR B 1
S3' S 0.1837(5) 0.6676(4) 0.4658(3) 0.0892(18) Uani 0.5 1 d PD B 2
C303 C 0.107(2) 0.748(2) 0.5327(13) 0.154(12) Uiso 0.5 1 d PD B 2
H30G H 0.1556 0.7635 0.5685 0.232 Uiso 0.5 1 calc PR B 2
H30H H 0.0459 0.7082 0.5566 0.232 Uiso 0.5 1 calc PR B 2
H30I H 0.0763 0.8154 0.5102 0.232 Uiso 0.5 1 calc PR B 2
C304 C 0.070(2) 0.632(2) 0.3968(15) 0.080(9) Uiso 0.5 1 d P B 2
H30J H 0.1088 0.5883 0.3574 0.121 Uiso 0.5 1 calc PR B 2
H30K H 0.0349 0.6993 0.3765 0.121 Uiso 0.5 1 calc PR B 2
H30L H 0.0128 0.5908 0.424 0.121 Uiso 0.5 1 calc PR B 2
O401 O 0.5219(5) 0.3568(4) 0.2545(3) 0.0521(15) Uani 1 1 d U . .
C401 C 0.5419(18) 0.3365(16) 0.1851(10) 0.062(4) Uiso 0.5 1 d PU C 1
H40A H 0.6161 0.3622 0.1703 0.074 Uiso 0.5 1 calc PR C 1
H40B H 0.5534 0.2565 0.1842 0.074 Uiso 0.5 1 calc PR C 1
C402 C 0.487(3) 0.364(2) 0.1317(16) 0.124(9) Uiso 0.5 1 d PU C 1
H40C H 0.5001 0.4384 0.1151 0.186 Uiso 0.5 1 calc PR C 1
H40D H 0.4077 0.3599 0.1467 0.186 Uiso 0.5 1 calc PR C 1
H40E H 0.5116 0.315 0.0921 0.186 Uiso 0.5 1 calc PR C 1
C403 C 0.5007(15) 0.3874(14) 0.1874(8) 0.046(4) Uiso 0.5 1 d P C 2
H40F H 0.4934 0.4675 0.1856 0.055 Uiso 0.5 1 calc PR C 2
H40G H 0.4258 0.3654 0.1826 0.055 Uiso 0.5 1 calc PR C 2
C404 C 0.567(3) 0.357(3) 0.1235(17) 0.137(11) Uiso 0.5 1 d P C 2
H40H H 0.6389 0.3876 0.1213 0.206 Uiso 0.5 1 calc PR C 2
H40I H 0.5295 0.3831 0.0814 0.206 Uiso 0.5 1 calc PR C 2
H40J H 0.5803 0.2774 0.1234 0.206 Uiso 0.5 1 calc PR C 2
O501 O 0.7540(9) 0.1246(9) 0.4747(6) 0.059(3) Uiso 0.5 1 d PD D 1
C501 C 0.7063(15) 0.1387(16) 0.5451(8) 0.066(5) Uiso 0.5 1 d PD D 1
H50A H 0.6995 0.2169 0.5547 0.079 Uiso 0.5 1 calc PR D 1
H50B H 0.7569 0.1012 0.5784 0.079 Uiso 0.5 1 calc PR D 1
C502 C 0.5844(12) 0.0940(11) 0.5634(7) 0.038(3) Uiso 0.5 1 d PD D 1
H50C H 0.536 0.124 0.5272 0.056 Uiso 0.5 1 calc PR D 1
H50D H 0.5518 0.1164 0.6116 0.056 Uiso 0.5 1 calc PR D 1
H50E H 0.592 0.0148 0.5624 0.056 Uiso 0.5 1 calc PR D 1
O601 O 0.5829(19) 0.1746(18) 0.5190(12) 0.161(8) Uiso 0.5 1 d PDU E 2
C601 C 0.654(3) 0.104(3) 0.5456(17) 0.141(10) Uiso 0.5 1 d PDU E 2
H60A H 0.7177 0.1079 0.5074 0.169 Uiso 0.5 1 calc PR E 2
H60B H 0.622 0.0365 0.536 0.169 Uiso 0.5 1 calc PR E 2
C602 C 0.7114(18) 0.0672(17) 0.6037(11) 0.086(6) Uiso 0.5 1 d PDU E 2
H60C H 0.766 0.1177 0.6106 0.129 Uiso 0.5 1 calc PR E 2
H60D H 0.7499 -0.0046 0.594 0.129 Uiso 0.5 1 calc PR E 2
H60E H 0.6588 0.0625 0.6475 0.129 Uiso 0.5 1 calc PR E 2
O701 O 0.011(2) 0.876(2) 0.5572(13) 0.193(9) Uiso 0.5 1 d PDU F 1
C701 C 0.019(3) 0.974(3) 0.5836(16) 0.176(8) Uiso 0.5 1 d PDU F 1
H70A H -0.0366 1.0279 0.5642 0.212 Uiso 0.5 1 calc PR F 1
H70B H 0.094 0.9973 0.5688 0.212 Uiso 0.5 1 calc PR F 1
C702 C -0.004(2) 0.964(2) 0.6723(12) 0.108(7) Uiso 0.5 1 d PDU F 1
H70C H -0.0839 0.9775 0.6873 0.162 Uiso 0.5 1 calc PR F 1
H70D H 0.0357 1.0178 0.6933 0.162 Uiso 0.5 1 calc PR F 1
H70E H 0.0228 0.8913 0.6895 0.162 Uiso 0.5 1 calc PR F 1
O801 O 0.0207(16) 1.0892(14) 0.5906(10) 0.127(6) Uiso 0.5 1 d PDU G 2
C801 C 0.0603(18) 0.9960(15) 0.6310(12) 0.080(5) Uiso 0.5 1 d PDU G 2
H80A H 0.0746 1.0181 0.6792 0.096 Uiso 0.5 1 calc PR G 2
H80B H 0.1319 0.9652 0.6059 0.096 Uiso 0.5 1 calc PR G 2
C802 C -0.017(2) 0.9123(18) 0.6406(15) 0.134(8) Uiso 0.5 1 d PDU G 2
H80C H -0.0461 0.905 0.6918 0.2 Uiso 0.5 1 calc PR G 2
H80D H 0.0214 0.8431 0.6247 0.2 Uiso 0.5 1 calc PR G 2
H80E H -0.0792 0.9326 0.6116 0.2 Uiso 0.5 1 calc PR G 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O41 1.904(5) . ?
Mn1 O31 1.912(5) . ?
Mn1 O11 1.964(5) . ?
Mn1 O21 1.970(5) . ?
Mn1 O1 2.132(4) . ?
Mn1 O401 2.431(5) . ?
Mn2 O3 2.137(5) . ?
Mn2 O2 2.171(6) . ?
Mn2 O1 2.188(5) 2_666 ?
Mn2 O1 2.195(5) . ?
Mn2 O11 2.196(5) . ?
Mn2 O21 2.208(4) 2_666 ?
O11 C11 1.351(8) . ?
C11 C16 1.414(10) . ?
C11 C12 1.431(11) . ?
C12 C13 1.378(9) . ?
C12 C2 1.518(10) . ?
C13 C14 1.388(10) . ?
C13 H13 0.95 . ?
C14 C15 1.416(11) . ?
C14 C141 1.513(10) . ?
C141 C142 1.536(11) . ?
C141 C144 1.536(11) . ?
C141 C143 1.544(13) . ?
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 1.388(9) . ?
C15 H15 0.95 . ?
C16 C1 1.523(10) . ?
C1 C42 1.525(10) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
O21 C21 1.371(9) . ?
O21 Mn2 2.208(4) 2_666 ?
C21 C22 1.368(11) . ?
C21 C26 1.445(10) . ?
C22 C23 1.410(11) . ?
C22 C3 1.539(10) . ?
C23 C24 1.387(10) . ?
C23 H23 0.95 . ?
C24 C25 1.363(11) . ?
C24 C241 1.524(11) . ?
C241 C243 1.509(11) . ?
C241 C244 1.534(11) . ?
C241 C242 1.544(12) . ?
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 1.403(11) . ?
C25 H25 0.95 . ?
C26 C2 1.487(11) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
O31 C31 1.342(9) . ?
C31 C36 1.403(11) . ?
C31 C32 1.435(10) . ?
C32 C33 1.393(11) . ?
C32 C4 1.506(11) . ?
C33 C34 1.400(12) . ?
C33 H33 0.95 . ?
C34 C35 1.413(10) . ?
C34 C341 1.520(11) . ?
C341 C342 1.514(10) . ?
C341 C343 1.533(11) . ?
C341 C344 1.565(12) . ?
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 1.398(10) . ?
C35 H35 0.95 . ?
C36 C3 1.529(10) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
O41 C41 1.354(8) . ?
C41 C42 1.406(11) . ?
C41 C46 1.410(10) . ?
C42 C43 1.395(10) . ?
C43 C44 1.397(11) . ?
C43 H43 0.95 . ?
C44 C45 1.387(11) . ?
C44 C441 1.522(10) . ?
C441 C444 1.459(11) . ?
C441 C442 1.496(11) . ?
C441 C445 1.510(18) . ?
C441 C446 1.533(18) . ?
C441 C443 1.594(13) . ?
C441 C447 1.619(18) . ?
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 . ?
C445 H44J 0.98 . ?
C445 H44K 0.98 . ?
C445 H44L 0.98 . ?
C446 H44M 0.98 . ?
C446 H44N 0.98 . ?
C446 H44O 0.98 . ?
C447 H44P 0.98 . ?
C447 H44Q 0.98 . ?
C447 H44R 0.98 . ?
C45 C46 1.406(10) . ?
C45 H45 0.95 . ?
C46 C4 1.501(10) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
O1 Mn2 2.188(5) 2_666 ?
O2 S2 1.516(5) . ?
S2 C202 1.754(10) . ?
S2 C201 1.778(9) . ?
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' 1.267(8) . ?
O3 S3 1.437(8) . ?
S3 C301 1.73(3) . ?
S3 C302 1.82(2) . ?
C301 H30A 0.98 . ?
C301 H30B 0.98 . ?
C301 H30C 0.98 . ?
C302 H30D 0.98 . ?
C302 H30E 0.98 . ?
C302 H30F 0.98 . ?
S3' C303 1.755(16) . ?
S3' C304 2.08(2) . ?
C303 H30G 0.98 . ?
C303 H30H 0.98 . ?
C303 H30I 0.98 . ?
C304 H30J 0.98 . ?
C304 H30K 0.98 . ?
C304 H30L 0.98 . ?
O401 C401 1.319(19) . ?
O401 C403 1.332(16) . ?
C401 C402 1.27(3) . ?
C401 H40A 0.99 . ?
C401 H40B 0.99 . ?
C402 H40C 0.98 . ?
C402 H40D 0.98 . ?
C402 H40E 0.98 . ?
C403 C404 1.41(3) . ?
C403 H40F 0.99 . ?
C403 H40G 0.99 . ?
C404 H40H 0.98 . ?
C404 H40I 0.98 . ?
C404 H40J 0.98 . ?
O501 C501 1.383(15) . ?
C501 C502 1.63(2) . ?
C501 H50A 0.99 . ?
C501 H50B 0.99 . ?
C502 H50C 0.98 . ?
C502 H50D 0.98 . ?
C502 H50E 0.98 . ?
O601 C601 1.294(18) . ?
C601 C602 1.38(2) . ?
C601 H60A 0.99 . ?
C601 H60B 0.99 . ?
C602 H60C 0.98 . ?
C602 H60D 0.98 . ?
C602 H60E 0.98 . ?
O701 C701 1.352(18) . ?
C701 C702 1.64(3) . ?
C701 H70A 0.99 . ?
C701 H70B 0.99 . ?
C702 H70C 0.98 . ?
C702 H70D 0.98 . ?
C702 H70E 0.98 . ?
O801 C801 1.421(16) . ?
C801 C802 1.46(3) . ?
C801 H80A 0.99 . ?
C801 H80B 0.99 . ?
C802 H80C 0.98 . ?
C802 H80D 0.98 . ?
C802 H80E 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O41 Mn1 O31 90.8(2) . . ?
O41 Mn1 O11 91.0(2) . . ?
O31 Mn1 O11 177.1(2) . . ?
O41 Mn1 O21 177.2(2) . . ?
O31 Mn1 O21 89.4(2) . . ?
O11 Mn1 O21 88.6(2) . . ?
O41 Mn1 O1 95.9(2) . . ?
O31 Mn1 O1 96.10(19) . . ?
O11 Mn1 O1 81.41(18) . . ?
O21 Mn1 O1 81.3(2) . . ?
O41 Mn1 O401 92.24(19) . . ?
O31 Mn1 O401 91.56(19) . . ?
O11 Mn1 O401 90.69(18) . . ?
O21 Mn1 O401 90.58(19) . . ?
O1 Mn1 O401 168.72(17) . . ?
O3 Mn2 O2 85.4(3) . . ?
O3 Mn2 O1 96.6(3) . 2_666 ?
O2 Mn2 O1 163.48(18) . 2_666 ?
O3 Mn2 O1 163.7(2) . . ?
O2 Mn2 O1 99.6(2) . . ?
O1 Mn2 O1 83.07(18) 2_666 . ?
O3 Mn2 O11 88.9(2) . . ?
O2 Mn2 O11 99.4(2) . . ?
O1 Mn2 O11 96.99(19) 2_666 . ?
O1 Mn2 O11 75.05(16) . . ?
O3 Mn2 O21 103.8(2) . 2_666 ?
O2 Mn2 O21 88.7(2) . 2_666 ?
O1 Mn2 O21 74.92(18) 2_666 2_666 ?
O1 Mn2 O21 91.85(17) . 2_666 ?
O11 Mn2 O21 165.5(2) . 2_666 ?
C11 O11 Mn1 120.4(4) . . ?
C11 O11 Mn2 134.9(4) . . ?
Mn1 O11 Mn2 104.46(18) . . ?
O11 C11 C16 121.0(7) . . ?
O11 C11 C12 119.3(7) . . ?
C16 C11 C12 119.7(6) . . ?
C13 C12 C11 117.6(7) . . ?
C13 C12 C2 121.2(7) . . ?
C11 C12 C2 121.1(6) . . ?
C12 C13 C14 124.9(7) . . ?
C12 C13 H13 117.6 . . ?
C14 C13 H13 117.6 . . ?
C13 C14 C15 116.0(6) . . ?
C13 C14 C141 121.4(7) . . ?
C15 C14 C141 122.6(7) . . ?
C14 C141 C142 108.9(7) . . ?
C14 C141 C144 112.8(7) . . ?
C142 C141 C144 108.2(7) . . ?
C14 C141 C143 109.9(7) . . ?
C142 C141 C143 111.0(8) . . ?
C144 C141 C143 106.0(7) . . ?
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 122.5(7) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C11 119.3(7) . . ?
C15 C16 C1 119.8(7) . . ?
C11 C16 C1 120.8(6) . . ?
C16 C1 C42 111.6(7) . . ?
C16 C1 H1A 109.3 . . ?
C42 C1 H1A 109.3 . . ?
C16 C1 H1B 109.3 . . ?
C42 C1 H1B 109.3 . . ?
H1A C1 H1B 108 . . ?
C21 O21 Mn1 121.1(4) . . ?
C21 O21 Mn2 135.1(4) . 2_666 ?
Mn1 O21 Mn2 103.8(2) . 2_666 ?
C22 C21 O21 121.3(6) . . ?
C22 C21 C26 120.9(7) . . ?
O21 C21 C26 117.8(7) . . ?
C21 C22 C23 119.9(7) . . ?
C21 C22 C3 120.2(7) . . ?
C23 C22 C3 119.9(7) . . ?
C24 C23 C22 121.1(8) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 117.9(8) . . ?
C25 C24 C241 119.1(7) . . ?
C23 C24 C241 123.0(8) . . ?
C243 C241 C24 110.7(7) . . ?
C243 C241 C244 110.6(7) . . ?
C24 C241 C244 109.1(6) . . ?
C243 C241 C242 107.6(7) . . ?
C24 C241 C242 112.3(6) . . ?
C244 C241 C242 106.4(8) . . ?
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 124.7(7) . . ?
C24 C25 H25 117.7 . . ?
C26 C25 H25 117.7 . . ?
C25 C26 C21 115.5(7) . . ?
C25 C26 C2 121.7(7) . . ?
C21 C26 C2 122.7(7) . . ?
C26 C2 C12 113.7(6) . . ?
C26 C2 H2A 108.8 . . ?
C12 C2 H2A 108.8 . . ?
C26 C2 H2B 108.8 . . ?
C12 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C31 O31 Mn1 121.4(4) . . ?
O31 C31 C36 122.0(7) . . ?
O31 C31 C32 118.3(8) . . ?
C36 C31 C32 119.8(7) . . ?
C33 C32 C31 117.7(8) . . ?
C33 C32 C4 121.3(7) . . ?
C31 C32 C4 120.9(7) . . ?
C32 C33 C34 124.0(7) . . ?
C32 C33 H33 118 . . ?
C34 C33 H33 118 . . ?
C33 C34 C35 116.8(7) . . ?
C33 C34 C341 119.6(7) . . ?
C35 C34 C341 123.6(8) . . ?
C342 C341 C34 110.3(6) . . ?
C342 C341 C343 110.1(7) . . ?
C34 C341 C343 109.8(7) . . ?
C342 C341 C344 108.0(7) . . ?
C34 C341 C344 112.0(6) . . ?
C343 C341 C344 106.5(7) . . ?
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 121.7(8) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C31 120.1(7) . . ?
C35 C36 C3 119.7(8) . . ?
C31 C36 C3 120.1(7) . . ?
C36 C3 C22 111.8(6) . . ?
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 118.8(5) . . ?
O41 C41 C42 120.7(7) . . ?
O41 C41 C46 118.9(7) . . ?
C42 C41 C46 120.4(7) . . ?
C43 C42 C41 119.4(7) . . ?
C43 C42 C1 118.9(7) . . ?
C41 C42 C1 121.6(6) . . ?
C42 C43 C44 122.3(7) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C45 C44 C43 116.5(7) . . ?
C45 C44 C441 120.7(7) . . ?
C43 C44 C441 122.8(7) . . ?
C444 C441 C442 112.9(10) . . ?
C444 C441 C44 110.8(7) . . ?
C442 C441 C44 110.7(8) . . ?
C445 C441 C44 119.5(19) . . ?
C445 C441 C446 113.1(19) . . ?
C44 C441 C446 119.5(16) . . ?
C444 C441 C443 108.2(9) . . ?
C442 C441 C443 106.0(9) . . ?
C44 C441 C443 108.0(7) . . ?
C445 C441 C447 102.9(19) . . ?
C44 C441 C447 99.0(14) . . ?
C446 C441 C447 96.4(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 . . ?
C441 C445 H44J 109.5 . . ?
C441 C445 H44K 109.5 . . ?
H44J C445 H44K 109.5 . . ?
C441 C445 H44L 109.5 . . ?
H44J C445 H44L 109.5 . . ?
H44K C445 H44L 109.5 . . ?
C441 C446 H44M 109.5 . . ?
C441 C446 H44N 109.5 . . ?
H44M C446 H44N 109.5 . . ?
C441 C446 H44O 109.5 . . ?
H44M C446 H44O 109.5 . . ?
H44N C446 H44O 109.5 . . ?
C441 C447 H44P 109.5 . . ?
C441 C447 H44Q 109.5 . . ?
H44P C447 H44Q 109.5 . . ?
C441 C447 H44R 109.4 . . ?
H44P C447 H44R 109.5 . . ?
H44Q C447 H44R 109.5 . . ?
C44 C45 C46 124.3(7) . . ?
C44 C45 H45 117.9 . . ?
C46 C45 H45 117.9 . . ?
C45 C46 C41 117.1(7) . . ?
C45 C46 C4 120.8(7) . . ?
C41 C46 C4 122.0(6) . . ?
C46 C4 C32 112.7(6) . . ?
C46 C4 H4A 109.1 . . ?
C32 C4 H4A 109.1 . . ?
C46 C4 H4B 109 . . ?
C32 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
Mn1 O1 Mn2 99.2(2) . 2_666 ?
Mn1 O1 Mn2 99.05(17) . . ?
Mn2 O1 Mn2 96.93(18) 2_666 . ?
S2 O2 Mn2 123.3(3) . . ?
O2 S2 C202 105.1(4) . . ?
O2 S2 C201 105.0(4) . . ?
C202 S2 C201 99.2(5) . . ?
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 138.9(7) . . ?
S3 O3 Mn2 133.2(5) . . ?
O3 S3 C301 105.4(9) . . ?
O3 S3 C302 103.2(8) . . ?
C301 S3 C302 90.0(11) . . ?
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 . . ?
O3 S3' C303 107.7(11) . . ?
O3 S3' C304 105.4(9) . . ?
C303 S3' C304 105.8(13) . . ?
S3' C303 H30G 109.5 . . ?
S3' C303 H30H 109.5 . . ?
H30G C303 H30H 109.5 . . ?
S3' C303 H30I 109.5 . . ?
H30G C303 H30I 109.5 . . ?
H30H C303 H30I 109.5 . . ?
S3' C304 H30J 109.5 . . ?
S3' C304 H30K 109.5 . . ?
H30J C304 H30K 109.5 . . ?
S3' C304 H30L 109.5 . . ?
H30J C304 H30L 109.5 . . ?
H30K C304 H30L 109.5 . . ?
C401 O401 Mn1 163.2(9) . . ?
C403 O401 Mn1 162.8(8) . . ?
C402 C401 O401 132(3) . . ?
C402 C401 H40A 104.3 . . ?
O401 C401 H40A 104.3 . . ?
C402 C401 H40B 104.3 . . ?
O401 C401 H40B 104.3 . . ?
H40A C401 H40B 105.6 . . ?
O401 C403 C404 126(2) . . ?
O401 C403 H40F 105.9 . . ?
C404 C403 H40F 105.9 . . ?
O401 C403 H40G 105.9 . . ?
C404 C403 H40G 105.9 . . ?
H40F C403 H40G 106.2 . . ?
C403 C404 H40H 109.5 . . ?
C403 C404 H40I 109.5 . . ?
H40H C404 H40I 109.5 . . ?
C403 C404 H40J 109.5 . . ?
H40H C404 H40J 109.5 . . ?
H40I C404 H40J 109.5 . . ?
O501 C501 C502 114.6(14) . . ?
O501 C501 H50A 108.6 . . ?
C502 C501 H50A 108.6 . . ?
O501 C501 H50B 108.6 . . ?
C502 C501 H50B 108.6 . . ?
H50A C501 H50B 107.6 . . ?
O601 C601 C602 148(3) . . ?
O601 C601 H60A 99.7 . . ?
C602 C601 H60A 99.6 . . ?
O601 C601 H60B 99.6 . . ?
C602 C601 H60B 99.6 . . ?
H60A C601 H60B 104.1 . . ?
C601 C602 H60C 109.5 . . ?
C601 C602 H60D 109.5 . . ?
H60C C602 H60D 109.5 . . ?
C601 C602 H60E 109.5 . . ?
H60C C602 H60E 109.5 . . ?
H60D C602 H60E 109.5 . . ?
O701 C701 C702 109(2) . . ?
O701 C701 H70A 110 . . ?
C702 C701 H70A 110 . . ?
O701 C701 H70B 110 . . ?
C702 C701 H70B 110 . . ?
H70A C701 H70B 108.4 . . ?
O801 C801 C802 113.3(19) . . ?
O801 C801 H80A 108.9 . . ?
C802 C801 H80A 108.9 . . ?
O801 C801 H80B 108.9 . . ?
C802 C801 H80B 108.9 . . ?
H80A C801 H80B 107.7 . . ?
C801 C802 H80C 109.5 . . ?
C801 C802 H80D 109.5 . . ?
H80C C802 H80D 109.5 . . ?
C801 C802 H80E 109.5 . . ?
H80C C802 H80E 109.5 . . ?
H80D C802 H80E 109.5 . . ?


#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gk258e
_database_code_depnum_ccdc_archive 'CCDC 983278'
_audit_update_record             
;
2014-10-28 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

_audit_creation_date             2014-01-13T21:39:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C106 H166 Mn4 O22 S6'
_chemical_formula_moiety         'C98 H136 Mn4 O15 S5, C2 H6 O S, 6(C H4 O)'
_chemical_formula_weight         2204.51

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6063(5)
_cell_length_b                   12.8277(4)
_cell_length_c                   19.4569(7)
_cell_angle_alpha                107.436(3)
_cell_angle_beta                 107.941(3)
_cell_angle_gamma                91.075(3)
_cell_volume                     2834.38(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8699
_cell_measurement_theta_min      3.6117
_cell_measurement_theta_max      30.7417

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            dark_purple
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1174
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.1188
0 -1 1 0.1147
0 -1 0 0.1298
-1 0 0 0.3685
1 0 -1 0.1116
1 0 0 0.0855
0 0 1 0.0139
0 0 -1 0.0529

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
      

;
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.964

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      -0.0314131987
_diffrn_orient_matrix_ub_12      -0.0165454726
_diffrn_orient_matrix_ub_13      0.0203582799
_diffrn_orient_matrix_ub_21      0.0210885385
_diffrn_orient_matrix_ub_22      -0.051676458
_diffrn_orient_matrix_ub_23      -0.0068735252
_diffrn_orient_matrix_ub_31      0.0460119268
_diffrn_orient_matrix_ub_32      0.0216155183
_diffrn_orient_matrix_ub_33      0.0343271301
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.1134
_diffrn_reflns_number            27951
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.62
_diffrn_reflns_theta_max         30.8
_diffrn_reflns_theta_full        28.75
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.87
_reflns_number_total             15454
_reflns_number_gt                8795
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_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_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_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.


One tert-butyl group and the dmso molecule coordinated through the calyx were
both modelled as being disordered over two sets of sites. The occupancy 
of the tert-butyl was refined to 0.567(2) and its complement for the two 
components. The occupancies of the disordered dmso were constrained to
0.5 after trial refinement. Geometries of the disordered atoms were 
restrained to ideal values. The site occupancies of two solvent methanol 
molecules were set at 0.5 after trial refinement, the hydroxyl hydrogen 
atom of one not being included in the model. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0989P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15454
_refine_ls_number_parameters     688
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.1847
_refine_ls_wR_factor_gt          0.1705
_refine_ls_goodness_of_fit_ref   0.96
_refine_ls_restrained_S_all      0.98
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.818
_refine_diff_density_min         -1.712
_refine_diff_density_rms         0.101

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.30998(4) 0.54434(4) 0.39292(3) 0.01745(13) Uani 1 1 d . . .
Mn2 Mn 0.55859(4) 0.62361(4) 0.52174(3) 0.01687(13) Uani 1 1 d . . .
O11 O 0.45516(18) 0.61267(17) 0.40250(12) 0.0171(5) Uani 1 1 d . B .
C11 C 0.4756(3) 0.6329(3) 0.34305(18) 0.0179(7) Uani 1 1 d . . .
C12 C 0.5197(3) 0.5548(3) 0.29518(18) 0.0173(6) Uani 1 1 d . B .
C13 C 0.5455(3) 0.5815(3) 0.23708(19) 0.0206(7) Uani 1 1 d . . .
H13 H 0.5751 0.5284 0.2045 0.025 Uiso 1 1 calc R B .
C14 C 0.5298(3) 0.6828(3) 0.2248(2) 0.0240(7) Uani 1 1 d . B .
C141 C 0.5641(3) 0.7112(3) 0.1631(2) 0.0314(9) Uani 1 1 d . . .
C142 C 0.6899(5) 0.7369(6) 0.1898(4) 0.087(2) Uani 1 1 d U B .
H14A H 0.7248 0.674 0.2017 0.13 Uiso 1 1 calc R . .
H14B H 0.714 0.8018 0.2357 0.13 Uiso 1 1 calc R . .
H14C H 0.713 0.7517 0.1496 0.13 Uiso 1 1 calc R . .
C143 C 0.5332(6) 0.6111(4) 0.0892(3) 0.0665(16) Uani 1 1 d U B .
H14D H 0.5633 0.5466 0.1015 0.1 Uiso 1 1 calc R . .
H14E H 0.5653 0.6276 0.0532 0.1 Uiso 1 1 calc R . .
H14F H 0.4512 0.5958 0.0661 0.1 Uiso 1 1 calc R . .
C144 C 0.5004(5) 0.7966(4) 0.1372(3) 0.0609(15) Uani 1 1 d U B .
H14G H 0.4198 0.7756 0.1242 0.091 Uiso 1 1 calc R . .
H14H H 0.5159 0.803 0.0921 0.091 Uiso 1 1 calc R . .
H14I H 0.5237 0.8675 0.1781 0.091 Uiso 1 1 calc R . .
C15 C 0.4833(3) 0.7571(3) 0.2725(2) 0.0228(7) Uani 1 1 d . . .
H15 H 0.4709 0.8263 0.2651 0.027 Uiso 1 1 calc R B .
C16 C 0.4539(3) 0.7346(3) 0.33098(19) 0.0195(7) Uani 1 1 d . B .
C1 C 0.3968(3) 0.8146(3) 0.37795(19) 0.0196(7) Uani 1 1 d . . .
H1A H 0.4223 0.8906 0.3826 0.024 Uiso 1 1 calc R B .
H1B H 0.4187 0.8085 0.4299 0.024 Uiso 1 1 calc R . .
O21 O 0.36605(19) 0.40227(18) 0.36673(13) 0.0193(5) Uani 1 1 d . . .
C21 C 0.3527(3) 0.3418(3) 0.29381(19) 0.0201(7) Uani 1 1 d . . .
C22 C 0.2566(3) 0.2648(3) 0.25135(19) 0.0205(7) Uani 1 1 d . B .
C23 C 0.2463(3) 0.2007(3) 0.17753(19) 0.0212(7) Uani 1 1 d . . .
H23 H 0.1813 0.1488 0.1489 0.025 Uiso 1 1 calc R B .
C24 C 0.3265(3) 0.2093(3) 0.14382(19) 0.0214(7) Uani 1 1 d . B .
C241 C 0.3176(3) 0.1323(3) 0.0636(2) 0.0267(8) Uani 1 1 d . . .
C242 C 0.2014(3) 0.0667(3) 0.0210(2) 0.0309(9) Uani 1 1 d . B .
H24A H 0.1886 0.0159 0.0473 0.046 Uiso 1 1 calc R . .
H24B H 0.1969 0.0248 -0.0312 0.046 Uiso 1 1 calc R . .
H24C H 0.1441 0.1174 0.0196 0.046 Uiso 1 1 calc R . .
C243 C 0.3402(4) 0.1999(4) 0.0152(2) 0.0507(13) Uani 1 1 d . B .
H24D H 0.3368 0.1501 -0.0348 0.076 Uiso 1 1 calc R . .
H24E H 0.4148 0.2423 0.041 0.076 Uiso 1 1 calc R . .
H24F H 0.2832 0.2503 0.0087 0.076 Uiso 1 1 calc R . .
C244 C 0.4049(4) 0.0513(4) 0.0722(3) 0.0512(13) Uani 1 1 d . B .
H24G H 0.3913 0.0093 0.1039 0.077 Uiso 1 1 calc R . .
H24H H 0.4805 0.0922 0.0965 0.077 Uiso 1 1 calc R . .
H24I H 0.3988 0.0007 0.0218 0.077 Uiso 1 1 calc R . .
C25 C 0.4200(3) 0.2882(3) 0.18708(19) 0.0214(7) Uani 1 1 d . . .
H25 H 0.4759 0.2962 0.165 0.026 Uiso 1 1 calc R B .
C26 C 0.4348(3) 0.3553(3) 0.2606(2) 0.0197(7) Uani 1 1 d . B .
C2 C 0.5359(3) 0.4413(3) 0.30415(19) 0.0197(7) Uani 1 1 d . . .
H2A H 0.5997 0.4146 0.2871 0.024 Uiso 1 1 calc R B .
H2B H 0.5567 0.4491 0.359 0.024 Uiso 1 1 calc R . .
O31 O 0.17071(19) 0.47270(18) 0.38654(13) 0.0186(5) Uani 1 1 d . B .
C31 C 0.0857(3) 0.4391(3) 0.31949(19) 0.0206(7) Uani 1 1 d . . .
C32 C 0.0059(3) 0.5104(3) 0.30053(19) 0.0209(7) Uani 1 1 d . B .
C33 C -0.0840(3) 0.4707(3) 0.2330(2) 0.0350(9) Uani 1 1 d . . .
H33 H -0.1392 0.5178 0.2212 0.042 Uiso 1 1 calc R B .
C34 C -0.0969(3) 0.3653(4) 0.1818(3) 0.0514(14) Uani 1 1 d . A .
C341 C -0.1885(6) 0.3432(6) 0.0995(4) 0.0323(15) Uani 0.567(6) 1 d PD A 1
C342 C -0.2998(9) 0.3293(10) 0.1142(8) 0.056(3) Uani 0.567(6) 1 d PD A 1
H34A H -0.3625 0.3169 0.0668 0.085 Uiso 0.567(6) 1 calc PR A 1
H34B H -0.3064 0.396 0.1529 0.085 Uiso 0.567(6) 1 calc PR A 1
H34C H -0.3017 0.266 0.1324 0.085 Uiso 0.567(6) 1 calc PR A 1
C343 C -0.1924(8) 0.4354(8) 0.0625(4) 0.058(3) Uani 0.567(6) 1 d PD A 1
H34D H -0.1208 0.4465 0.0541 0.088 Uiso 0.567(6) 1 calc PR A 1
H34E H -0.2052 0.504 0.0965 0.088 Uiso 0.567(6) 1 calc PR A 1
H34F H -0.2536 0.4139 0.0136 0.088 Uiso 0.567(6) 1 calc PR A 1
C344 C -0.1787(18) 0.2338(10) 0.0457(10) 0.052(3) Uani 0.567(6) 1 d PDU A 1
H34G H -0.1815 0.1761 0.0688 0.078 Uiso 0.567(6) 1 calc PR A 1
H34H H -0.1072 0.238 0.036 0.078 Uiso 0.567(6) 1 calc PR A 1
H34I H -0.241 0.2165 -0.0025 0.078 Uiso 0.567(6) 1 calc PR A 1
C345 C -0.2074(8) 0.2986(8) 0.1170(6) 0.0323(15) Uani 0.433(6) 1 d PD A 2
C346 C -0.2683(8) 0.2039(8) 0.1281(6) 0.045(3) Uani 0.433(6) 1 d PDU A 2
H34J H -0.2982 0.2329 0.17 0.068 Uiso 0.433(6) 1 calc PR A 2
H34K H -0.2155 0.1517 0.1402 0.068 Uiso 0.433(6) 1 calc PR A 2
H34L H -0.3302 0.1661 0.0811 0.068 Uiso 0.433(6) 1 calc PR A 2
C347 C -0.166(2) 0.2635(16) 0.0457(13) 0.052(3) Uani 0.433(6) 1 d PDU A 2
H34M H -0.2306 0.2409 -0.0013 0.078 Uiso 0.433(6) 1 calc PR A 2
H34N H -0.1213 0.2018 0.0477 0.078 Uiso 0.433(6) 1 calc PR A 2
H34O H -0.1188 0.3259 0.0462 0.078 Uiso 0.433(6) 1 calc PR A 2
C348 C -0.2892(11) 0.3819(11) 0.1053(8) 0.051(4) Uani 0.433(6) 1 d PD A 2
H34P H -0.3582 0.345 0.0635 0.076 Uiso 0.433(6) 1 calc PR A 2
H34Q H -0.2552 0.4397 0.0925 0.076 Uiso 0.433(6) 1 calc PR A 2
H34R H -0.307 0.4147 0.1522 0.076 Uiso 0.433(6) 1 calc PR A 2
C35 C -0.0149(3) 0.2979(4) 0.2019(2) 0.0411(11) Uani 1 1 d . . .
H35 H -0.0218 0.2253 0.168 0.049 Uiso 1 1 calc R B .
C36 C 0.0753(3) 0.3315(3) 0.2684(2) 0.0230(7) Uani 1 1 d . B .
C3 C 0.1649(3) 0.2556(3) 0.2856(2) 0.0240(7) Uani 1 1 d . . .
H3A H 0.1993 0.2742 0.3415 0.029 Uiso 1 1 calc R B .
H3B H 0.1287 0.1785 0.2651 0.029 Uiso 1 1 calc R . .
O41 O 0.25830(19) 0.68415(18) 0.42140(13) 0.0189(5) Uani 1 1 d . B .
C41 C 0.2071(3) 0.7269(3) 0.36603(18) 0.0183(7) Uani 1 1 d . . .
C42 C 0.2696(3) 0.7929(2) 0.34235(19) 0.0190(7) Uani 1 1 d . B .
C43 C 0.2144(3) 0.8345(3) 0.2845(2) 0.0225(7) Uani 1 1 d . . .
H43 H 0.2575 0.8783 0.2687 0.027 Uiso 1 1 calc R B .
C44 C 0.0985(3) 0.8147(3) 0.2487(2) 0.0248(8) Uani 1 1 d . B .
C441 C 0.0371(3) 0.8565(3) 0.1825(2) 0.0326(9) Uani 1 1 d . . .
C442 C 0.1179(4) 0.9143(4) 0.1577(3) 0.0424(11) Uani 1 1 d . B .
H44A H 0.1663 0.9741 0.2017 0.064 Uiso 1 1 calc R . .
H44B H 0.0752 0.9446 0.1183 0.064 Uiso 1 1 calc R . .
H44C H 0.1644 0.8614 0.1372 0.064 Uiso 1 1 calc R . .
C443 C -0.0328(4) 0.7588(4) 0.1137(3) 0.0493(12) Uani 1 1 d . B .
H44D H -0.0735 0.7858 0.0719 0.074 Uiso 1 1 calc R . .
H44E H -0.0867 0.7217 0.1284 0.074 Uiso 1 1 calc R . .
H44F H 0.0171 0.7069 0.0969 0.074 Uiso 1 1 calc RD . .
C444 C -0.0401(4) 0.9399(4) 0.2092(3) 0.0438(11) Uani 1 1 d . B .
H44G H 0.0054 1.0025 0.2523 0.066 Uiso 1 1 calc R . .
H44H H -0.0935 0.9042 0.2251 0.066 Uiso 1 1 calc R . .
H44I H -0.0814 0.9659 0.1671 0.066 Uiso 1 1 calc R . .
C45 C 0.0386(3) 0.7502(3) 0.2742(2) 0.0235(7) Uani 1 1 d . . .
H45 H -0.0408 0.7366 0.2515 0.028 Uiso 1 1 calc R B .
C46 C 0.0888(3) 0.7053(3) 0.33020(19) 0.0203(7) Uani 1 1 d . B .
C4 C 0.0190(3) 0.6290(3) 0.3513(2) 0.0215(7) Uani 1 1 d . . .
H4A H 0.0559 0.6335 0.4052 0.026 Uiso 1 1 calc R B .
H4B H -0.0562 0.6535 0.3463 0.026 Uiso 1 1 calc R . .
O1 O 0.39658(18) 0.54228(18) 0.50497(12) 0.0176(5) Uani 1 1 d D . .
H1 H 0.356(3) 0.580(3) 0.5389(16) 0.021 Uiso 1 1 d D . .
O2 O 0.5281(2) 0.78894(18) 0.57786(14) 0.0242(5) Uani 1 1 d . B .
S2 S 0.43966(8) 0.81385(7) 0.61664(6) 0.0284(2) Uani 1 1 d . . .
C201 C 0.3578(3) 0.9039(3) 0.5733(2) 0.0350(9) Uani 1 1 d . B .
H20A H 0.4078 0.9652 0.5756 0.052 Uiso 1 1 calc R . .
H20B H 0.3056 0.9327 0.6007 0.052 Uiso 1 1 calc R . .
H20C H 0.3153 0.8632 0.5199 0.052 Uiso 1 1 calc R . .
C202 C 0.5134(4) 0.9132(3) 0.7074(2) 0.0401(10) Uani 1 1 d . B .
H20D H 0.5705 0.8791 0.7376 0.06 Uiso 1 1 calc R . .
H20E H 0.4603 0.9399 0.7345 0.06 Uiso 1 1 calc R . .
H20F H 0.5498 0.9752 0.7 0.06 Uiso 1 1 calc R . .
O3 O 0.6953(2) 0.70707(19) 0.50736(14) 0.0244(5) Uani 1 1 d . B .
S3 S 0.68554(8) 0.81317(7) 0.48780(5) 0.0256(2) Uani 1 1 d . . .
C301 C 0.7777(4) 0.9144(3) 0.5699(3) 0.0487(12) Uani 1 1 d . B .
H30A H 0.7464 0.9284 0.6116 0.073 Uiso 1 1 calc R . .
H30B H 0.7864 0.9827 0.5583 0.073 Uiso 1 1 calc R . .
H30C H 0.8511 0.8882 0.5851 0.073 Uiso 1 1 calc R . .
C302 C 0.7639(4) 0.8008(4) 0.4241(3) 0.0403(10) Uani 1 1 d . B .
H30D H 0.8391 0.7831 0.4473 0.06 Uiso 1 1 calc R . .
H30E H 0.7702 0.8705 0.4138 0.06 Uiso 1 1 calc R . .
H30F H 0.7253 0.7419 0.3762 0.06 Uiso 1 1 calc R . .
O4 O 0.2500(4) 0.5223(4) 0.2621(3) 0.0300(4) Uani 0.5 1 d PD B 1
S4 S 0.1686(2) 0.53924(18) 0.19412(11) 0.0300(4) Uani 0.5 1 d PD B 1
C401 C 0.1347(8) 0.4034(7) 0.1232(5) 0.045(2) Uiso 0.5 1 d PD B 1
H40A H 0.199 0.3845 0.1057 0.067 Uiso 0.5 1 calc PR B 1
H40B H 0.0694 0.4031 0.0799 0.067 Uiso 0.5 1 calc PR B 1
H40C H 0.1175 0.3492 0.1458 0.067 Uiso 0.5 1 calc PR B 1
C402 C 0.2425(7) 0.5967(7) 0.1499(5) 0.044(2) Uiso 0.5 1 d PD B 1
H40D H 0.2547 0.6769 0.1733 0.066 Uiso 0.5 1 calc PR B 1
H40E H 0.1994 0.5776 0.0955 0.066 Uiso 0.5 1 calc PR B 1
H40F H 0.3151 0.568 0.1559 0.066 Uiso 0.5 1 calc PR B 1
O4' O 0.1763(7) 0.5143(6) 0.1717(3) 0.0300(4) Uani 0.5 1 d PD C 2
S4' S 0.1363(4) 0.4431(4) 0.0735(2) 0.0958(12) Uani 0.5 1 d PD C 2
C403 C 0.2613(11) 0.4861(13) 0.0629(9) 0.113(5) Uiso 0.5 1 d PD C 2
H40G H 0.2667 0.4395 0.0143 0.169 Uiso 0.5 1 calc PR C 2
H40H H 0.3254 0.48 0.1049 0.169 Uiso 0.5 1 calc PR C 2
H40I H 0.2619 0.5629 0.0637 0.169 Uiso 0.5 1 calc PR C 2
C404 C 0.0463(7) 0.5051(8) 0.0295(5) 0.050(2) Uiso 0.5 1 d PD C 2
H40J H -0.0087 0.5259 0.0559 0.075 Uiso 0.5 1 calc PRD C 2
H40K H 0.0078 0.4564 -0.0227 0.075 Uiso 0.5 1 calc PRD C 2
H40L H 0.0839 0.5714 0.0278 0.075 Uiso 0.5 1 calc PRD C 2
O5 O 0.1776(2) 0.5719(2) 0.53234(14) 0.0298(6) Uani 1 1 d . . .
H5 H 0.1616 0.5422 0.485 0.045 Uiso 1 1 calc R . .
C5 C 0.1522(4) 0.4934(3) 0.5649(2) 0.0357(9) Uani 1 1 d . . .
H5A H 0.1953 0.4313 0.5542 0.054 Uiso 1 1 calc R . .
H5B H 0.0717 0.467 0.5428 0.054 Uiso 1 1 calc R . .
H5C H 0.1721 0.5278 0.6202 0.054 Uiso 1 1 calc R . .
O6 O 0.1073(5) 0.7731(3) 0.5788(3) 0.1047(19) Uani 1 1 d . . .
H6 H 0.127 0.7142 0.5558 0.157 Uiso 1 1 calc R . .
C6 C 0.0441(8) 0.7516(6) 0.6203(5) 0.112(3) Uani 1 1 d . . .
H6A H 0.0926 0.7322 0.6637 0.169 Uiso 1 1 calc RD . .
H6B H -0.0146 0.6901 0.5878 0.169 Uiso 1 1 calc R . .
H6C H 0.0093 0.817 0.639 0.169 Uiso 1 1 calc RD . .
O7 O 0.2634(6) 0.9347(7) 0.7187(5) 0.073(2) Uani 0.5 1 d P . .
H7 H 0.216 0.893 0.6783 0.11 Uiso 0.5 1 calc PR . .
C7 C 0.2758(9) 0.8907(12) 0.7757(7) 0.077(4) Uani 0.5 1 d P . .
H7A H 0.3314 0.8384 0.7741 0.116 Uiso 0.5 1 calc PR . .
H7B H 0.2036 0.8524 0.7691 0.116 Uiso 0.5 1 calc PRD . .
H7C H 0.3014 0.9496 0.825 0.116 Uiso 0.5 1 calc PR . .
O8 O 0.0973(10) 0.9606(10) 0.5316(7) 0.125(4) Uiso 0.5 1 d P . .
C8 C 0.028(2) 1.037(2) 0.5706(16) 0.217(12) Uiso 0.5 1 d P . .
H8A H -0.0478 1.029 0.5349 0.326 Uiso 0.5 1 calc PRD . .
H8B H 0.0633 1.1128 0.5872 0.326 Uiso 0.5 1 calc PRD . .
H8C H 0.0251 1.0172 0.615 0.326 Uiso 0.5 1 calc PRD . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O41 1.902(2) . ?
Mn1 O31 1.918(2) . ?
Mn1 O11 1.945(2) . ?
Mn1 O21 1.948(2) . ?
Mn1 O1 2.125(2) . ?
Mn1 O4 2.347(5) . ?
Mn2 O3 2.146(2) . ?
Mn2 O1 2.161(2) . ?
Mn2 O1 2.164(2) 2_666 ?
Mn2 O2 2.177(2) . ?
Mn2 O21 2.213(2) 2_666 ?
Mn2 O11 2.244(2) . ?
Mn2 Mn2 3.2250(10) 2_666 ?
O11 C11 1.354(4) . ?
C11 C12 1.400(4) . ?
C11 C16 1.411(4) . ?
C12 C13 1.399(4) . ?
C12 C2 1.528(4) . ?
C13 C14 1.397(5) . ?
C13 H13 0.95 . ?
C14 C15 1.392(5) . ?
C14 C141 1.530(5) . ?
C141 C144 1.488(6) . ?
C141 C142 1.504(7) . ?
C141 C143 1.548(7) . ?
C142 H14A 0.98 . ?
C142 H14B 0.98 . ?
C142 H14C 0.98 . ?
C143 H14D 0.98 . ?
C143 H14E 0.98 . ?
C143 H14F 0.98 . ?
C144 H14G 0.98 . ?
C144 H14H 0.98 . ?
C144 H14I 0.98 . ?
C15 C16 1.403(5) . ?
C15 H15 0.95 . ?
C16 C1 1.510(4) . ?
C1 C42 1.520(5) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
O21 C21 1.353(4) . ?
O21 Mn2 2.213(2) 2_666 ?
C21 C22 1.405(5) . ?
C21 C26 1.411(5) . ?
C22 C23 1.389(5) . ?
C22 C3 1.519(5) . ?
C23 C24 1.382(5) . ?
C23 H23 0.95 . ?
C24 C25 1.399(5) . ?
C24 C241 1.545(5) . ?
C241 C242 1.526(5) . ?
C241 C244 1.534(6) . ?
C241 C243 1.536(5) . ?
C242 H24A 0.98 . ?
C242 H24B 0.98 . ?
C242 H24C 0.98 . ?
C243 H24D 0.98 . ?
C243 H24E 0.98 . ?
C243 H24F 0.98 . ?
C244 H24G 0.98 . ?
C244 H24H 0.98 . ?
C244 H24I 0.98 . ?
C25 C26 1.383(5) . ?
C25 H25 0.95 . ?
C26 C2 1.511(5) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
O31 C31 1.349(4) . ?
C31 C32 1.412(5) . ?
C31 C36 1.415(5) . ?
C32 C33 1.390(5) . ?
C32 C4 1.519(5) . ?
C33 C34 1.390(6) . ?
C33 H33 0.95 . ?
C34 C35 1.399(6) . ?
C34 C345 1.578(10) . ?
C34 C341 1.599(9) . ?
C341 C344 1.511(12) . ?
C341 C342 1.534(11) . ?
C341 C343 1.552(11) . ?
C342 H34A 0.98 . ?
C342 H34B 0.98 . ?
C342 H34C 0.98 . ?
C343 H34D 0.98 . ?
C343 H34E 0.98 . ?
C343 H34F 0.98 . ?
C344 H34G 0.98 . ?
C344 H34H 0.98 . ?
C344 H34I 0.98 . ?
C345 C348 1.515(12) . ?
C345 C346 1.528(12) . ?
C345 C347 1.579(17) . ?
C346 H34J 0.98 . ?
C346 H34K 0.98 . ?
C346 H34L 0.98 . ?
C347 H34M 0.98 . ?
C347 H34N 0.98 . ?
C347 H34O 0.98 . ?
C348 H34P 0.98 . ?
C348 H34Q 0.98 . ?
C348 H34R 0.98 . ?
C35 C36 1.375(5) . ?
C35 H35 0.95 . ?
C36 C3 1.529(5) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
O41 C41 1.348(4) . ?
C41 C42 1.407(5) . ?
C41 C46 1.420(5) . ?
C42 C43 1.389(5) . ?
C43 C44 1.391(5) . ?
C43 H43 0.95 . ?
C44 C45 1.398(5) . ?
C44 C441 1.536(5) . ?
C441 C442 1.519(6) . ?
C441 C443 1.539(6) . ?
C441 C444 1.542(6) . ?
C442 H44A 0.98 . ?
C442 H44B 0.98 . ?
C442 H44C 0.98 . ?
C443 H44D 0.98 . ?
C443 H44E 0.98 . ?
C443 H44F 0.98 . ?
C444 H44G 0.98 . ?
C444 H44H 0.98 . ?
C444 H44I 0.98 . ?
C45 C46 1.373(5) . ?
C45 H45 0.95 . ?
C46 C4 1.526(5) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
O1 Mn2 2.164(2) 2_666 ?
O1 H1 0.982(10) . ?
O2 S2 1.517(2) . ?
S2 C201 1.790(4) . ?
S2 C202 1.790(4) . ?
C201 H20A 0.98 . ?
C201 H20B 0.98 . ?
C201 H20C 0.98 . ?
C202 H20D 0.98 . ?
C202 H20E 0.98 . ?
C202 H20F 0.98 . ?
O3 S3 1.517(2) . ?
S3 C301 1.773(4) . ?
S3 C302 1.783(4) . ?
C301 H30A 0.98 . ?
C301 H30B 0.98 . ?
C301 H30C 0.98 . ?
C302 H30D 0.98 . ?
C302 H30E 0.98 . ?
C302 H30F 0.98 . ?
O4 S4 1.481(5) . ?
S4 C402 1.731(8) . ?
S4 C401 1.814(8) . ?
C401 H40A 0.98 . ?
C401 H40B 0.98 . ?
C401 H40C 0.98 . ?
C402 H40D 0.98 . ?
C402 H40E 0.98 . ?
C402 H40F 0.98 . ?
O4' S4' 1.756(6) . ?
S4' C404 1.579(8) . ?
S4' C403 1.751(11) . ?
C403 H40G 0.98 . ?
C403 H40H 0.98 . ?
C403 H40I 0.98 . ?
C404 H40J 0.98 . ?
C404 H40K 0.98 . ?
C404 H40L 0.98 . ?
O5 C5 1.419(4) . ?
O5 H5 0.84 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
O6 C6 1.373(7) . ?
O6 H6 0.84 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
O7 C7 1.359(13) . ?
O7 H7 0.84 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
O8 C8 1.51(3) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O41 Mn1 O31 90.49(10) . . ?
O41 Mn1 O11 91.38(9) . . ?
O31 Mn1 O11 177.13(10) . . ?
O41 Mn1 O21 178.33(10) . . ?
O31 Mn1 O21 90.11(10) . . ?
O11 Mn1 O21 87.97(9) . . ?
O41 Mn1 O1 97.15(9) . . ?
O31 Mn1 O1 94.56(9) . . ?
O11 Mn1 O1 83.04(9) . . ?
O21 Mn1 O1 81.25(9) . . ?
O41 Mn1 O4 94.75(13) . . ?
O31 Mn1 O4 93.02(15) . . ?
O11 Mn1 O4 89.01(15) . . ?
O21 Mn1 O4 86.77(13) . . ?
O1 Mn1 O4 165.82(13) . . ?
O3 Mn2 O1 163.97(9) . . ?
O3 Mn2 O1 99.77(9) . 2_666 ?
O1 Mn2 O1 83.57(9) . 2_666 ?
O3 Mn2 O2 84.39(9) . . ?
O1 Mn2 O2 96.27(9) . . ?
O1 Mn2 O2 165.54(9) 2_666 . ?
O3 Mn2 O21 103.74(9) . 2_666 ?
O1 Mn2 O21 92.27(8) . 2_666 ?
O1 Mn2 O21 74.70(8) 2_666 2_666 ?
O2 Mn2 O21 90.87(9) . 2_666 ?
O3 Mn2 O11 88.40(9) . . ?
O1 Mn2 O11 75.61(8) . . ?
O1 Mn2 O11 96.97(8) 2_666 . ?
O2 Mn2 O11 96.99(9) . . ?
O21 Mn2 O11 166.16(8) 2_666 . ?
C11 O11 Mn1 122.0(2) . . ?
C11 O11 Mn2 135.55(19) . . ?
Mn1 O11 Mn2 102.10(9) . . ?
O11 C11 C12 120.5(3) . . ?
O11 C11 C16 119.0(3) . . ?
C12 C11 C16 120.5(3) . . ?
C13 C12 C11 118.6(3) . . ?
C13 C12 C2 120.3(3) . . ?
C11 C12 C2 121.1(3) . . ?
C14 C13 C12 123.0(3) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C15 C14 C13 116.6(3) . . ?
C15 C14 C141 121.9(3) . . ?
C13 C14 C141 121.5(3) . . ?
C144 C141 C142 115.0(4) . . ?
C144 C141 C14 112.5(3) . . ?
C142 C141 C14 108.9(4) . . ?
C144 C141 C143 103.0(4) . . ?
C142 C141 C143 106.1(4) . . ?
C14 C141 C143 111.0(3) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C14 C15 C16 123.2(3) . . ?
C14 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C15 C16 C11 118.0(3) . . ?
C15 C16 C1 121.3(3) . . ?
C11 C16 C1 120.7(3) . . ?
C16 C1 C42 111.7(3) . . ?
C16 C1 H1A 109.3 . . ?
C42 C1 H1A 109.3 . . ?
C16 C1 H1B 109.3 . . ?
C42 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
C21 O21 Mn1 122.38(19) . . ?
C21 O21 Mn2 133.92(19) . 2_666 ?
Mn1 O21 Mn2 103.67(10) . 2_666 ?
O21 C21 C22 119.5(3) . . ?
O21 C21 C26 120.4(3) . . ?
C22 C21 C26 120.1(3) . . ?
C23 C22 C21 118.7(3) . . ?
C23 C22 C3 121.4(3) . . ?
C21 C22 C3 119.9(3) . . ?
C24 C23 C22 122.9(3) . . ?
C24 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C23 C24 C25 116.9(3) . . ?
C23 C24 C241 122.3(3) . . ?
C25 C24 C241 120.7(3) . . ?
C242 C241 C244 108.6(3) . . ?
C242 C241 C243 107.7(3) . . ?
C244 C241 C243 109.6(4) . . ?
C242 C241 C24 112.1(3) . . ?
C244 C241 C24 108.6(3) . . ?
C243 C241 C24 110.2(3) . . ?
C241 C242 H24A 109.5 . . ?
C241 C242 H24B 109.5 . . ?
H24A C242 H24B 109.5 . . ?
C241 C242 H24C 109.5 . . ?
H24A C242 H24C 109.5 . . ?
H24B C242 H24C 109.5 . . ?
C241 C243 H24D 109.5 . . ?
C241 C243 H24E 109.5 . . ?
H24D C243 H24E 109.5 . . ?
C241 C243 H24F 109.5 . . ?
H24D C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
C241 C244 H24G 109.5 . . ?
C241 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C241 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C26 C25 C24 123.0(3) . . ?
C26 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C25 C26 C21 118.3(3) . . ?
C25 C26 C2 120.9(3) . . ?
C21 C26 C2 120.7(3) . . ?
C26 C2 C12 115.0(3) . . ?
C26 C2 H2A 108.5 . . ?
C12 C2 H2A 108.5 . . ?
C26 C2 H2B 108.5 . . ?
C12 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C31 O31 Mn1 119.75(19) . . ?
O31 C31 C32 120.2(3) . . ?
O31 C31 C36 120.1(3) . . ?
C32 C31 C36 119.7(3) . . ?
C33 C32 C31 118.5(3) . . ?
C33 C32 C4 120.3(3) . . ?
C31 C32 C4 121.1(3) . . ?
C34 C33 C32 123.1(4) . . ?
C34 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
C33 C34 C35 116.6(4) . . ?
C33 C34 C345 127.8(5) . . ?
C35 C34 C345 112.9(5) . . ?
C33 C34 C341 115.9(4) . . ?
C35 C34 C341 126.2(4) . . ?
C344 C341 C342 106.5(10) . . ?
C344 C341 C343 110.9(9) . . ?
C342 C341 C343 108.7(7) . . ?
C344 C341 C34 110.0(9) . . ?
C342 C341 C34 102.9(7) . . ?
C343 C341 C34 116.9(6) . . ?
C348 C345 C346 107.7(10) . . ?
C348 C345 C34 106.3(8) . . ?
C346 C345 C34 119.4(8) . . ?
C348 C345 C347 107.5(13) . . ?
C346 C345 C347 114.2(11) . . ?
C34 C345 C347 101.1(12) . . ?
C345 C346 H34J 109.5 . . ?
C345 C346 H34K 109.5 . . ?
H34J C346 H34K 109.5 . . ?
C345 C346 H34L 109.5 . . ?
H34J C346 H34L 109.5 . . ?
H34K C346 H34L 109.5 . . ?
C345 C347 H34M 109.5 . . ?
C345 C347 H34N 109.5 . . ?
H34M C347 H34N 109.5 . . ?
C345 C347 H34O 109.5 . . ?
H34M C347 H34O 109.5 . . ?
H34N C347 H34O 109.5 . . ?
C345 C348 H34P 109.5 . . ?
C345 C348 H34Q 109.5 . . ?
H34P C348 H34Q 109.5 . . ?
C345 C348 H34R 109.5 . . ?
H34P C348 H34R 109.5 . . ?
H34Q C348 H34R 109.5 . . ?
C36 C35 C34 123.2(4) . . ?
C36 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
C35 C36 C31 118.8(3) . . ?
C35 C36 C3 120.8(3) . . ?
C31 C36 C3 120.4(3) . . ?
C22 C3 C36 112.7(3) . . ?
C22 C3 H3A 109.1 . . ?
C36 C3 H3A 109.1 . . ?
C22 C3 H3B 109.1 . . ?
C36 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C41 O41 Mn1 118.35(19) . . ?
O41 C41 C42 120.8(3) . . ?
O41 C41 C46 120.3(3) . . ?
C42 C41 C46 118.9(3) . . ?
C43 C42 C41 119.4(3) . . ?
C43 C42 C1 120.5(3) . . ?
C41 C42 C1 120.1(3) . . ?
C42 C43 C44 122.8(3) . . ?
C42 C43 H43 118.6 . . ?
C44 C43 H43 118.6 . . ?
C43 C44 C45 116.5(3) . . ?
C43 C44 C441 123.2(3) . . ?
C45 C44 C441 120.3(3) . . ?
C442 C441 C44 112.2(3) . . ?
C442 C441 C443 108.4(4) . . ?
C44 C441 C443 109.5(3) . . ?
C442 C441 C444 108.0(3) . . ?
C44 C441 C444 108.5(3) . . ?
C443 C441 C444 110.2(4) . . ?
C441 C442 H44A 109.5 . . ?
C441 C442 H44B 109.5 . . ?
H44A C442 H44B 109.5 . . ?
C441 C442 H44C 109.5 . . ?
H44A C442 H44C 109.5 . . ?
H44B C442 H44C 109.5 . . ?
C441 C443 H44D 109.5 . . ?
C441 C443 H44E 109.5 . . ?
H44D C443 H44E 109.5 . . ?
C441 C443 H44F 109.5 . . ?
H44D C443 H44F 109.5 . . ?
H44E C443 H44F 109.5 . . ?
C441 C444 H44G 109.5 . . ?
C441 C444 H44H 109.5 . . ?
H44G C444 H44H 109.5 . . ?
C441 C444 H44I 109.5 . . ?
H44G C444 H44I 109.5 . . ?
H44H C444 H44I 109.5 . . ?
C46 C45 C44 123.3(3) . . ?
C46 C45 H45 118.3 . . ?
C44 C45 H45 118.3 . . ?
C45 C46 C41 119.1(3) . . ?
C45 C46 C4 120.5(3) . . ?
C41 C46 C4 120.3(3) . . ?
C32 C4 C46 111.6(3) . . ?
C32 C4 H4A 109.3 . . ?
C46 C4 H4A 109.3 . . ?
C32 C4 H4B 109.3 . . ?
C46 C4 H4B 109.3 . . ?
H4A C4 H4B 108 . . ?
Mn1 O1 Mn2 99.18(9) . . ?
Mn1 O1 Mn2 99.58(9) . 2_666 ?
Mn2 O1 Mn2 96.43(9) . 2_666 ?
Mn1 O1 H1 109(2) . . ?
Mn2 O1 H1 117(2) . . ?
Mn2 O1 H1 131(2) 2_666 . ?
S2 O2 Mn2 124.20(14) . . ?
O2 S2 C201 104.58(17) . . ?
O2 S2 C202 104.02(19) . . ?
C201 S2 C202 98.22(19) . . ?
S2 C201 H20A 109.5 . . ?
S2 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
S2 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
S2 C202 H20D 109.5 . . ?
S2 C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
S2 C202 H20F 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
S3 O3 Mn2 122.27(13) . . ?
O3 S3 C301 104.74(19) . . ?
O3 S3 C302 104.21(17) . . ?
C301 S3 C302 99.9(2) . . ?
S3 C301 H30A 109.5 . . ?
S3 C301 H30B 109.5 . . ?
H30A C301 H30B 109.5 . . ?
S3 C301 H30C 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
S3 C302 H30D 109.5 . . ?
S3 C302 H30E 109.5 . . ?
H30D C302 H30E 109.5 . . ?
S3 C302 H30F 109.5 . . ?
H30D C302 H30F 109.5 . . ?
H30E C302 H30F 109.5 . . ?
S4 O4 Mn1 150.3(3) . . ?
O4 S4 C402 108.4(4) . . ?
O4 S4 C401 103.8(4) . . ?
C402 S4 C401 95.9(4) . . ?
C404 S4' C403 103.6(7) . . ?
C404 S4' O4' 108.7(5) . . ?
C403 S4' O4' 95.2(6) . . ?
S4' C403 H40G 109.5 . . ?
S4' C403 H40H 109.5 . . ?
H40G C403 H40H 109.5 . . ?
S4' C403 H40I 109.5 . . ?
H40G C403 H40I 109.5 . . ?
H40H C403 H40I 109.5 . . ?
S4' C404 H40J 109.5 . . ?
S4' C404 H40K 109.5 . . ?
H40J C404 H40K 109.5 . . ?
S4' C404 H40L 109.5 . . ?
H40J C404 H40L 109.5 . . ?
H40K C404 H40L 109.5 . . ?
C5 O5 H5 109.5 . . ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 O6 H6 109.5 . . ?
O6 C6 H6A 109.5 . . ?
O6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O6 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 O7 H7 109.5 . . ?
O7 C7 H7A 109.5 . . ?
O7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O7 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O8 C8 H8A 109.5 . . ?
O8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O8 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_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
_geom_hbond_site_symmetry_A
O1 H1 O5 0.982(10) 2.21(3) 2.978(3) 134(3) .
O5 H5 O31 0.84 1.9 2.712(3) 163.4 .
O6 H6 O5 0.84 1.92 2.729(5) 162.5 .
O7 H7 O6 0.84 2.12 2.957(11) 173.5 .

#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gk258g

_database_code_depnum_ccdc_archive 'CCDC 983279'
_audit_update_record             
;
2014-10-28 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

_audit_creation_date             2014-01-14T17:14:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C112 H166 Mn4 N4 O18 S8'
_chemical_formula_moiety         'C96 H130 Mn4 O14 S4, 4(C2 H3 N),4(C2 H6 O S)'
_chemical_formula_weight         2332.73

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-p 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9244(3)
_cell_length_b                   13.7635(4)
_cell_length_c                   20.6536(6)
_cell_angle_alpha                77.570(2)
_cell_angle_beta                 74.825(2)
_cell_angle_gamma                76.351(2)
_cell_volume                     3136.26(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28096
_cell_measurement_theta_min      3.4811
_cell_measurement_theta_max      36.3211

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            dark_purple
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1238
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 1 0.3201
1 0 0 0.141
0 1 0 0.22
0 -1 0 0.2711
-1 0 0 0.3002
0 0 1 0.0709
0 0 -1 0.0108
0 1 1 0.2399

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
  CrysAlisPro, Oxford Diffraction Ltd.
;
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_T_max  0.96

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      -0.0093911671
_diffrn_orient_matrix_ub_12      0.0499375921
_diffrn_orient_matrix_ub_13      -0.0184294975
_diffrn_orient_matrix_ub_21      -0.0224749238
_diffrn_orient_matrix_ub_22      0.0193960418
_diffrn_orient_matrix_ub_23      0.0310440599
_diffrn_orient_matrix_ub_31      0.0579110362
_diffrn_orient_matrix_ub_32      0.0045859011
_diffrn_orient_matrix_ub_33      0.00028553
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_number            93796
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         36.48
_diffrn_reflns_theta_full        30
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.946
_reflns_number_total             29089
_reflns_number_gt                16413
_reflns_threshold_expression     I>2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_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_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_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

One tert-butyl group, one of the two coordinated dmso molecules and 
one of the two solvent dmso molecules were all modelled as being disordered 
over two sets of sites. The occupancies of the disordered tert-butyl group 
and of the coordinated dmso molecule were both refined to 0.568(2) and its 
complement with those of the solvent dmso molecules refined to 0.685(2) 
and its complement.  Geometries of the atoms of the disordered groups were
 restrained to ideal values with isotropic refinement of the atoms of the 
disordered tert-butyl group after anisotropic refinement gave unacceptable
values even with reasonable restraints. The hydroxyl hydrogen atom was 
located and refined with O-H distance restrained to its ideal value. 
Residual electron density that could not be modelled as solvent was 
effectively removed by use of the program Squeeze.
Largest peak in the final difference map is 0.51 Angstroms from C441.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1155P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         29089
_refine_ls_number_parameters     732
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.2055
_refine_ls_wR_factor_gt          0.1908
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.013
_refine_diff_density_min         -1.871
_refine_diff_density_rms         0.097

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Mn Mn 0.3368 0.7283 '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'

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 0.53458(2) 0.14536(2) 0.384077(13) 0.01864(7) Uani 1 1 d . . .
Mn2 Mn 0.64637(2) -0.02574(2) 0.496574(14) 0.02241(7) Uani 1 1 d . . .
O11 O 0.65196(11) 0.01848(10) 0.38461(6) 0.0191(2) Uani 1 1 d . A .
C11 C 0.70980(15) -0.01824(15) 0.32649(8) 0.0198(3) Uani 1 1 d . . .
C12 C 0.66333(15) -0.08560(15) 0.30238(9) 0.0210(3) Uani 1 1 d . A .
C13 C 0.72385(17) -0.12168(18) 0.24217(10) 0.0276(4) Uani 1 1 d . . .
H13 H 0.6919 -0.1672 0.2267 0.033 Uiso 1 1 calc R A .
C14 C 0.83025(18) -0.0934(2) 0.20358(10) 0.0327(5) Uani 1 1 d . A .
C141 C 0.8895(2) -0.1326(3) 0.13536(12) 0.0454(7) Uani 1 1 d . . .
C142 C 0.9099(4) -0.2516(4) 0.1476(2) 0.0834(13) Uani 1 1 d . A .
H14A H 0.9513 -0.2763 0.1049 0.125 Uiso 1 1 calc R . .
H14B H 0.8334 -0.2733 0.1639 0.125 Uiso 1 1 calc R . .
H14C H 0.9579 -0.2793 0.1817 0.125 Uiso 1 1 calc R . .
C143 C 0.8049(3) -0.1003(3) 0.08820(14) 0.0578(9) Uani 1 1 d . A .
H14D H 0.7845 -0.0261 0.0791 0.087 Uiso 1 1 calc R . .
H14E H 0.7328 -0.1279 0.1095 0.087 Uiso 1 1 calc R . .
H14F H 0.8425 -0.1259 0.0454 0.087 Uiso 1 1 calc R . .
C144 C 1.0044(3) -0.1000(5) 0.1012(2) 0.0969(16) Uani 1 1 d U A .
H14G H 1.042 -0.1344 0.0619 0.145 Uiso 1 1 calc R . .
H14H H 1.0566 -0.1176 0.1333 0.145 Uiso 1 1 calc R . .
H14I H 0.9903 -0.0265 0.0861 0.145 Uiso 1 1 calc R . .
C15 C 0.87607(17) -0.02960(19) 0.22920(10) 0.0299(5) Uani 1 1 d . . .
H15 H 0.9497 -0.0115 0.2049 0.036 Uiso 1 1 calc R A .
C16 C 0.81881(16) 0.00899(16) 0.28895(9) 0.0225(4) Uani 1 1 d . A .
C1 C 0.86804(17) 0.08558(16) 0.31098(10) 0.0249(4) Uani 1 1 d . . .
H1A H 0.9556 0.0698 0.2989 0.03 Uiso 1 1 calc R A .
H1B H 0.8424 0.082 0.3609 0.03 Uiso 1 1 calc R . .
O21 O 0.41246(11) 0.06761(10) 0.39103(6) 0.0199(2) Uani 1 1 d . . .
C21 C 0.38755(16) 0.04817(15) 0.33490(9) 0.0208(3) Uani 1 1 d . . .
C22 C 0.30201(16) 0.11645(16) 0.30313(9) 0.0220(4) Uani 1 1 d . . .
C23 C 0.27889(16) 0.09384(17) 0.24524(10) 0.0252(4) Uani 1 1 d . . .
H23 H 0.2213 0.1402 0.2239 0.03 Uiso 1 1 calc R . .
C24 C 0.33652(17) 0.00685(18) 0.21780(10) 0.0260(4) Uani 1 1 d . . .
C241 C 0.31657(19) -0.0178(2) 0.15301(10) 0.0323(5) Uani 1 1 d . . .
C242 C 0.2183(2) 0.0607(2) 0.12559(13) 0.0437(6) Uani 1 1 d . . .
H24A H 0.1439 0.0619 0.16 0.066 Uiso 1 1 calc R . .
H24B H 0.2085 0.0426 0.0843 0.066 Uiso 1 1 calc R . .
H24C H 0.2396 0.1278 0.1149 0.066 Uiso 1 1 calc R . .
C243 C 0.4313(2) -0.0186(2) 0.09765(12) 0.0424(6) Uani 1 1 d . . .
H24D H 0.452 0.0488 0.0867 0.064 Uiso 1 1 calc R . .
H24E H 0.4197 -0.0365 0.0568 0.064 Uiso 1 1 calc R . .
H24F H 0.4954 -0.0685 0.1141 0.064 Uiso 1 1 calc R . .
C244 C 0.2841(3) -0.1226(2) 0.16725(14) 0.0459(7) Uani 1 1 d . . .
H24G H 0.3472 -0.1735 0.1841 0.069 Uiso 1 1 calc R . .
H24H H 0.2746 -0.1386 0.1252 0.069 Uiso 1 1 calc R . .
H24I H 0.2097 -0.1229 0.2016 0.069 Uiso 1 1 calc R . .
C25 C 0.42011(16) -0.06068(16) 0.25090(9) 0.0231(4) Uani 1 1 d . . .
H25 H 0.46 -0.1213 0.2336 0.028 Uiso 1 1 calc R . .
C26 C 0.44657(16) -0.04141(15) 0.30860(9) 0.0209(3) Uani 1 1 d . A .
C2 C 0.54416(16) -0.11333(15) 0.33873(9) 0.0205(3) Uani 1 1 d . . .
H2A H 0.5446 -0.1836 0.3343 0.025 Uiso 1 1 calc R A .
H2B H 0.5295 -0.1099 0.3877 0.025 Uiso 1 1 calc R . .
O31 O 0.42086(13) 0.26666(11) 0.37655(7) 0.0246(3) Uani 1 1 d . . .
C31 C 0.39770(17) 0.31854(15) 0.31675(9) 0.0232(4) Uani 1 1 d . . .
C32 C 0.46126(18) 0.39614(15) 0.27994(10) 0.0247(4) Uani 1 1 d . A .
C33 C 0.43467(19) 0.45091(16) 0.21899(10) 0.0276(4) Uani 1 1 d . . .
H33 H 0.4791 0.5013 0.1942 0.033 Uiso 1 1 calc R . .
C34 C 0.34533(19) 0.43439(16) 0.19308(10) 0.0283(4) Uani 1 1 d . . .
C341 C 0.3156(2) 0.49678(18) 0.12612(12) 0.0352(5) Uani 1 1 d . . .
C342 C 0.3261(3) 0.4236(2) 0.07748(14) 0.0473(7) Uani 1 1 d . . .
H34A H 0.4068 0.3839 0.0689 0.071 Uiso 1 1 calc R . .
H34B H 0.3083 0.4623 0.0344 0.071 Uiso 1 1 calc R . .
H34C H 0.2699 0.3779 0.098 0.071 Uiso 1 1 calc R . .
C343 C 0.3966(4) 0.5719(3) 0.09168(16) 0.0656(10) Uani 1 1 d . . .
H34D H 0.3938 0.6167 0.1233 0.098 Uiso 1 1 calc R . .
H34E H 0.3703 0.6124 0.0512 0.098 Uiso 1 1 calc R . .
H34F H 0.4778 0.5351 0.0783 0.098 Uiso 1 1 calc R . .
C344 C 0.1880(3) 0.5558(3) 0.14120(19) 0.0793(13) Uani 1 1 d . . .
H34G H 0.1342 0.5083 0.1628 0.119 Uiso 1 1 calc R . .
H34H H 0.1672 0.5934 0.0986 0.119 Uiso 1 1 calc R . .
H34I H 0.181 0.6034 0.1718 0.119 Uiso 1 1 calc R . .
C35 C 0.28315(17) 0.35812(17) 0.23013(10) 0.0268(4) Uani 1 1 d . . .
H35 H 0.2224 0.3452 0.213 0.032 Uiso 1 1 calc R . .
C36 C 0.30671(17) 0.30006(16) 0.29129(10) 0.0246(4) Uani 1 1 d . . .
C3 C 0.24065(17) 0.21516(16) 0.32847(10) 0.0262(4) Uani 1 1 d . . .
H3A H 0.2362 0.2067 0.3778 0.031 Uiso 1 1 calc R . .
H3B H 0.1588 0.2332 0.3214 0.031 Uiso 1 1 calc R . .
O41 O 0.65857(13) 0.21836(11) 0.37070(7) 0.0237(3) Uani 1 1 d . A .
C41 C 0.71756(17) 0.25144(16) 0.30749(9) 0.0232(4) Uani 1 1 d . . .
C42 C 0.82384(17) 0.19164(17) 0.27595(10) 0.0250(4) Uani 1 1 d . A .
C43 C 0.88306(18) 0.22717(18) 0.21040(10) 0.0295(4) Uani 1 1 d . . .
H43 H 0.9536 0.1861 0.1896 0.035 Uiso 1 1 calc R A .
C44 C 0.84134(19) 0.3222(2) 0.17414(11) 0.0343(5) Uani 1 1 d . A .
C441 C 0.9052(2) 0.3575(2) 0.10106(15) 0.0429(6) Uiso 1 1 d D . .
C442 C 1.0347(5) 0.3537(5) 0.0995(3) 0.0517(12) Uiso 0.5677(18) 1 d P A 1
H44A H 1.0679 0.2875 0.1229 0.078 Uiso 0.5677(18) 1 calc PR A 1
H44B H 1.0403 0.4071 0.1226 0.078 Uiso 0.5677(18) 1 calc PR A 1
H44C H 1.0792 0.3642 0.0522 0.078 Uiso 0.5677(18) 1 calc PR A 1
C443 C 0.8501(5) 0.4520(4) 0.0674(3) 0.0500(12) Uiso 0.5677(18) 1 d P A 1
H44D H 0.8977 0.4674 0.0213 0.075 Uiso 0.5677(18) 1 calc PR A 1
H44E H 0.8441 0.506 0.0929 0.075 Uiso 0.5677(18) 1 calc PR A 1
H44F H 0.7706 0.4471 0.0649 0.075 Uiso 0.5677(18) 1 calc PR A 1
C444 C 0.9115(7) 0.2726(6) 0.0563(4) 0.0745(19) Uiso 0.5677(18) 1 d P A 1
H44G H 0.9497 0.2064 0.0773 0.112 Uiso 0.5677(18) 1 calc PR A 1
H44H H 0.9574 0.2904 0.0101 0.112 Uiso 0.5677(18) 1 calc PR A 1
H44I H 0.8312 0.2693 0.0546 0.112 Uiso 0.5677(18) 1 calc PR A 1
C445 C 0.9098(10) 0.4775(7) 0.0986(6) 0.089(3) Uiso 0.4323(18) 1 d PD A 2
H44J H 0.8292 0.5157 0.1118 0.134 Uiso 0.4323(18) 1 calc PR A 2
H44K H 0.9464 0.5064 0.0524 0.134 Uiso 0.4323(18) 1 calc PR A 2
H44L H 0.9566 0.4816 0.1302 0.134 Uiso 0.4323(18) 1 calc PR A 2
C446 C 0.8283(9) 0.3612(8) 0.0542(6) 0.085(3) Uiso 0.4323(18) 1 d PD A 2
H44M H 0.7477 0.3953 0.0725 0.128 Uiso 0.4323(18) 1 calc PR A 2
H44N H 0.8273 0.2921 0.0495 0.128 Uiso 0.4323(18) 1 calc PR A 2
H44O H 0.8592 0.3988 0.0095 0.128 Uiso 0.4323(18) 1 calc PR A 2
C447 C 1.0286(5) 0.3091(5) 0.0813(3) 0.0389(12) Uiso 0.4323(18) 1 d PD A 2
H44P H 1.0696 0.308 0.1169 0.058 Uiso 0.4323(18) 1 calc PR A 2
H44Q H 1.0662 0.3472 0.0386 0.058 Uiso 0.4323(18) 1 calc PR A 2
H44R H 1.0331 0.2396 0.0752 0.058 Uiso 0.4323(18) 1 calc PR A 2
C45 C 0.73927(19) 0.38043(18) 0.20654(11) 0.0319(5) Uani 1 1 d . . .
H45 H 0.71 0.445 0.1831 0.038 Uiso 1 1 calc R A .
C46 C 0.67696(18) 0.34818(16) 0.27272(10) 0.0262(4) Uani 1 1 d . A .
C4 C 0.5630(2) 0.41389(16) 0.30413(11) 0.0286(4) Uani 1 1 d . . .
H4A H 0.5483 0.3969 0.3543 0.034 Uiso 1 1 calc R A .
H4B H 0.5697 0.4862 0.2908 0.034 Uiso 1 1 calc R . .
O1 O 0.50201(12) 0.10506(10) 0.48896(6) 0.0208(3) Uani 1 1 d D . .
H1 H 0.508(2) 0.1575(15) 0.5069(8) 0.031 Uiso 1 1 d D . .
O2 O 0.7629(4) 0.0663(3) 0.5123(3) 0.0294(8) Uani 0.5677(18) 1 d P A 1
S2 S 0.76529(12) 0.13280(8) 0.53372(6) 0.0404(3) Uani 0.5677(18) 1 d P A 1
C201 C 0.8492(6) 0.1043(6) 0.5977(4) 0.0437(14) Uani 0.5677(18) 1 d P A 1
H20A H 0.8177 0.0532 0.6346 0.066 Uiso 0.5677(18) 1 calc PR A 1
H20B H 0.8436 0.166 0.6157 0.066 Uiso 0.5677(18) 1 calc PR A 1
H20C H 0.9322 0.078 0.5779 0.066 Uiso 0.5677(18) 1 calc PR A 1
C202 C 0.8510(6) 0.2106(4) 0.4682(3) 0.0552(15) Uani 0.5677(18) 1 d P A 1
H20D H 0.9349 0.1785 0.4618 0.083 Uiso 0.5677(18) 1 calc PR A 1
H20E H 0.8399 0.2772 0.4812 0.083 Uiso 0.5677(18) 1 calc PR A 1
H20F H 0.8253 0.2187 0.4257 0.083 Uiso 0.5677(18) 1 calc PR A 1
O2' O 0.7901(5) 0.0314(4) 0.5058(4) 0.0294(8) Uani 0.4323(18) 1 d P A 2
S2' S 0.88741(10) 0.04121(9) 0.52166(7) 0.0255(3) Uani 0.4323(18) 1 d PD A 2
C203 C 0.9617(5) 0.1390(5) 0.4682(3) 0.0334(11) Uani 0.4323(18) 1 d PD A 2
H20G H 0.9777 0.1301 0.4206 0.05 Uiso 0.4323(18) 1 calc PR A 2
H20H H 1.0365 0.1348 0.4809 0.05 Uiso 0.4323(18) 1 calc PR A 2
H20I H 0.9114 0.2054 0.4739 0.05 Uiso 0.4323(18) 1 calc PR A 2
C204 C 0.8899(7) 0.0723(7) 0.5998(5) 0.0375(18) Uani 0.4323(18) 1 d P A 2
H20J H 0.8582 0.1447 0.6 0.056 Uiso 0.4323(18) 1 calc PR A 2
H20K H 0.9716 0.0566 0.6057 0.056 Uiso 0.4323(18) 1 calc PR A 2
H20L H 0.8414 0.0327 0.6372 0.056 Uiso 0.4323(18) 1 calc PR A 2
O3 O 0.78911(14) -0.15047(13) 0.47837(8) 0.0348(4) Uani 1 1 d D A .
S3 S 0.78133(6) -0.24340(5) 0.45254(3) 0.04075(15) Uani 1 1 d D . .
C301 C 0.8364(4) -0.3481(2) 0.51092(16) 0.0697(11) Uani 1 1 d D A .
H30A H 0.9131 -0.3404 0.5161 0.105 Uiso 1 1 calc R . .
H30B H 0.8461 -0.4112 0.4936 0.105 Uiso 1 1 calc R . .
H30C H 0.7804 -0.3502 0.5552 0.105 Uiso 1 1 calc R . .
C302 C 0.9034(3) -0.2569(2) 0.38134(14) 0.0456(6) Uani 1 1 d D A .
H30D H 0.8925 -0.1988 0.3451 0.068 Uiso 1 1 calc R . .
H30E H 0.908 -0.3195 0.3646 0.068 Uiso 1 1 calc R . .
H30F H 0.9769 -0.2599 0.3952 0.068 Uiso 1 1 calc R . .
N401 N 0.6045(3) 0.2012(2) 0.05021(14) 0.0697(9) Uani 1 1 d . . .
C402 C 0.6015(2) 0.1873(2) 0.10689(13) 0.0407(6) Uani 1 1 d . . .
C403 C 0.5951(2) 0.1682(2) 0.17956(12) 0.0412(6) Uani 1 1 d . . .
H40A H 0.6166 0.2248 0.1923 0.062 Uiso 1 1 calc R . .
H40B H 0.6501 0.1054 0.1912 0.062 Uiso 1 1 calc R . .
H40C H 0.5143 0.1615 0.2042 0.062 Uiso 1 1 calc R . .
N501 N 0.5967(3) 0.6771(2) 0.17157(16) 0.0656(8) Uani 1 1 d . . .
C502 C 0.6077(3) 0.7048(2) 0.11401(15) 0.0430(6) Uani 1 1 d . . .
C503 C 0.6211(3) 0.7415(3) 0.04113(16) 0.0560(8) Uani 1 1 d . . .
H50A H 0.5494 0.739 0.0273 0.084 Uiso 1 1 calc R . .
H50B H 0.6894 0.6987 0.0161 0.084 Uiso 1 1 calc R . .
H50C H 0.6337 0.8116 0.031 0.084 Uiso 1 1 calc R . .
O6 O 0.8660(5) 0.5143(4) 0.4004(2) 0.0839(13) Uani 0.685(2) 1 d P B 1
S6 S 0.82210(12) 0.47174(9) 0.35313(7) 0.0578(4) Uani 0.685(2) 1 d P B 1
C601 C 0.9425(11) 0.4144(13) 0.3077(6) 0.137(6) Uani 0.685(2) 1 d P B 1
H60A H 0.9751 0.3521 0.3354 0.206 Uiso 0.685(2) 1 calc PR B 1
H60B H 1.0006 0.459 0.292 0.206 Uiso 0.685(2) 1 calc PR B 1
H60C H 0.9243 0.3974 0.2683 0.206 Uiso 0.685(2) 1 calc PR B 1
C602 C 0.8074(7) 0.5675(4) 0.2831(4) 0.092(2) Uani 0.685(2) 1 d P B 1
H60D H 0.7353 0.6177 0.2953 0.138 Uiso 0.685(2) 1 calc PR B 1
H60E H 0.8024 0.538 0.2451 0.138 Uiso 0.685(2) 1 calc PR B 1
H60F H 0.8762 0.6006 0.2699 0.138 Uiso 0.685(2) 1 calc PR B 1
O6' O 0.9636(8) 0.4828(8) 0.4077(5) 0.087(3) Uani 0.315(2) 1 d PD B 2
S6' S 0.9143(3) 0.4143(2) 0.38166(16) 0.0632(9) Uani 0.315(2) 1 d PD B 2
C603 C 0.9452(18) 0.3890(19) 0.3045(8) 0.068(3) Uani 0.315(2) 1 d PD B 2
H60G H 1.0289 0.3574 0.2921 0.102 Uiso 0.315(2) 1 calc PR B 2
H60H H 0.9292 0.4519 0.2727 0.102 Uiso 0.315(2) 1 calc PR B 2
H60I H 0.8958 0.3425 0.3023 0.102 Uiso 0.315(2) 1 calc PR B 2
C604 C 0.7542(8) 0.4576(11) 0.4009(7) 0.068(3) Uani 0.315(2) 1 d PDU B 2
H60J H 0.7286 0.4779 0.4459 0.102 Uiso 0.315(2) 1 calc PR B 2
H60K H 0.7154 0.4025 0.4004 0.102 Uiso 0.315(2) 1 calc PR B 2
H60L H 0.7326 0.5156 0.3666 0.102 Uiso 0.315(2) 1 calc PR B 2
O7 O 0.8288(4) 0.3348(3) 0.56988(17) 0.1002(10) Uani 1 1 d . . .
S7 S 0.74171(12) 0.40808(8) 0.61528(8) 0.0933(4) Uani 1 1 d . . .
C701 C 0.8276(4) 0.4387(3) 0.6614(2) 0.0917(15) Uani 1 1 d . . .
H70A H 0.882 0.4808 0.6309 0.138 Uiso 1 1 calc R . .
H70B H 0.873 0.3765 0.6824 0.138 Uiso 1 1 calc R . .
H70C H 0.776 0.4763 0.6969 0.138 Uiso 1 1 calc R . .
C702 C 0.6525(5) 0.3344(3) 0.6813(4) 0.149(3) Uani 1 1 d . . .
H70D H 0.5981 0.3113 0.6623 0.223 Uiso 1 1 calc R . .
H70E H 0.6069 0.3758 0.716 0.223 Uiso 1 1 calc R . .
H70F H 0.7034 0.2755 0.7019 0.223 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O31 1.8922(14) . ?
Mn1 O41 1.9078(14) . ?
Mn1 O21 1.9611(13) . ?
Mn1 O11 1.9635(13) . ?
Mn1 O1 2.0725(12) . ?
Mn2 O2' 2.113(7) . ?
Mn2 O3 2.1330(16) . ?
Mn2 O1 2.1878(14) . ?
Mn2 O2 2.211(5) . ?
Mn2 O1 2.2150(14) 2_656 ?
Mn2 O21 2.2305(12) 2_656 ?
Mn2 O11 2.2482(12) . ?
O11 C11 1.355(2) . ?
C11 C12 1.414(3) . ?
C11 C16 1.417(3) . ?
C12 C13 1.393(3) . ?
C12 C2 1.517(3) . ?
C13 C14 1.403(3) . ?
C13 H13 0.95 . ?
C14 C15 1.388(3) . ?
C14 C141 1.550(3) . ?
C141 C144 1.492(4) . ?
C141 C143 1.510(4) . ?
C141 C142 1.572(6) . ?
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 1.393(3) . ?
C15 H15 0.95 . ?
C16 C1 1.517(3) . ?
C1 C42 1.521(3) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
O21 C21 1.362(2) . ?
O21 Mn2 2.2305(12) 2_656 ?
C21 C22 1.409(3) . ?
C21 C26 1.410(3) . ?
C22 C23 1.406(3) . ?
C22 C3 1.514(3) . ?
C23 C24 1.388(3) . ?
C23 H23 0.95 . ?
C24 C25 1.404(3) . ?
C24 C241 1.537(3) . ?
C241 C244 1.530(4) . ?
C241 C242 1.533(3) . ?
C241 C243 1.536(3) . ?
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 1.401(3) . ?
C25 H25 0.95 . ?
C26 C2 1.514(3) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
O31 C31 1.348(2) . ?
C31 C36 1.416(3) . ?
C31 C32 1.423(3) . ?
C32 C33 1.393(3) . ?
C32 C4 1.513(3) . ?
C33 C34 1.392(3) . ?
C33 H33 0.95 . ?
C34 C35 1.401(3) . ?
C34 C341 1.542(3) . ?
C341 C343 1.517(4) . ?
C341 C344 1.533(4) . ?
C341 C342 1.533(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 1.399(3) . ?
C35 H35 0.95 . ?
C36 C3 1.519(3) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
O41 C41 1.349(2) . ?
C41 C46 1.410(3) . ?
C41 C42 1.419(3) . ?
C42 C43 1.396(3) . ?
C43 C44 1.409(3) . ?
C43 H43 0.95 . ?
C44 C45 1.384(4) . ?
C44 C441 1.534(3) . ?
C441 C443 1.433(6) . ?
C441 C447 1.454(6) . ?
C441 C446 1.485(10) . ?
C441 C442 1.525(6) . ?
C441 C444 1.617(8) . ?
C441 C445 1.655(10) . ?
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 . ?
C445 H44J 0.98 . ?
C445 H44K 0.98 . ?
C445 H44L 0.98 . ?
C446 H44M 0.98 . ?
C446 H44N 0.98 . ?
C446 H44O 0.98 . ?
C447 H44P 0.98 . ?
C447 H44Q 0.98 . ?
C447 H44R 0.98 . ?
C45 C46 1.407(3) . ?
C45 H45 0.95 . ?
C46 C4 1.516(3) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
O1 Mn2 2.2150(14) 2_656 ?
O1 H1 0.906(16) . ?
O2 S2 1.107(5) . ?
S2 C201 1.784(6) . ?
S2 C202 1.786(5) . ?
C201 H20A 0.98 . ?
C201 H20B 0.98 . ?
C201 H20C 0.98 . ?
C202 H20D 0.98 . ?
C202 H20E 0.98 . ?
C202 H20F 0.98 . ?
O2' S2' 1.328(7) . ?
S2' C204 1.766(9) . ?
S2' C203 1.796(5) . ?
C203 H20G 0.98 . ?
C203 H20H 0.98 . ?
C203 H20I 0.98 . ?
C204 H20J 0.98 . ?
C204 H20K 0.98 . ?
C204 H20L 0.98 . ?
O3 S3 1.518(2) . ?
S3 C302 1.785(3) . ?
S3 C301 1.784(3) . ?
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 C402 1.137(4) . ?
C402 C403 1.452(4) . ?
C403 H40A 0.98 . ?
C403 H40B 0.98 . ?
C403 H40C 0.98 . ?
N501 C502 1.150(4) . ?
C502 C503 1.460(4) . ?
C503 H50A 0.98 . ?
C503 H50B 0.98 . ?
C503 H50C 0.98 . ?
O6 S6 1.493(4) . ?
S6 C601 1.626(12) . ?
S6 C602 1.750(6) . ?
C601 H60A 0.98 . ?
C601 H60B 0.98 . ?
C601 H60C 0.98 . ?
C602 H60D 0.98 . ?
C602 H60E 0.98 . ?
C602 H60F 0.98 . ?
O6' S6' 1.473(8) . ?
S6' C603 1.634(14) . ?
S6' C604 1.824(9) . ?
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 1.542(4) . ?
S7 C701 1.738(5) . ?
S7 C702 1.782(5) . ?
C701 H70A 0.98 . ?
C701 H70B 0.98 . ?
C701 H70C 0.98 . ?
C702 H70D 0.98 . ?
C702 H70E 0.98 . ?
C702 H70F 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O31 Mn1 O41 91.88(6) . . ?
O31 Mn1 O21 89.54(6) . . ?
O41 Mn1 O21 175.70(6) . . ?
O31 Mn1 O11 175.45(6) . . ?
O41 Mn1 O11 89.33(6) . . ?
O21 Mn1 O11 88.95(6) . . ?
O31 Mn1 O1 99.80(6) . . ?
O41 Mn1 O1 99.43(6) . . ?
O21 Mn1 O1 84.32(5) . . ?
O11 Mn1 O1 84.32(5) . . ?
O2' Mn2 O3 78.48(14) . . ?
O2' Mn2 O1 105.90(14) . . ?
O3 Mn2 O1 166.08(6) . . ?
O2' Mn2 O2 13.98(15) . . ?
O3 Mn2 O2 92.44(10) . . ?
O1 Mn2 O2 92.45(10) . . ?
O2' Mn2 O1 166.6(2) . 2_656 ?
O3 Mn2 O1 98.35(6) . 2_656 ?
O1 Mn2 O1 80.31(6) . 2_656 ?
O2 Mn2 O1 162.45(13) . 2_656 ?
O2' Mn2 O21 92.4(2) . 2_656 ?
O3 Mn2 O21 98.86(6) . 2_656 ?
O1 Mn2 O21 94.19(5) . 2_656 ?
O2 Mn2 O21 89.67(14) . 2_656 ?
O1 Mn2 O21 75.07(5) 2_656 2_656 ?
O2' Mn2 O11 102.0(2) . . ?
O3 Mn2 O11 90.91(6) . . ?
O1 Mn2 O11 75.30(5) . . ?
O2 Mn2 O11 102.70(14) . . ?
O1 Mn2 O11 90.99(5) 2_656 . ?
O21 Mn2 O11 163.94(5) 2_656 . ?
C11 O11 Mn1 121.64(10) . . ?
C11 O11 Mn2 137.94(11) . . ?
Mn1 O11 Mn2 100.41(6) . . ?
O11 C11 C12 120.67(16) . . ?
O11 C11 C16 120.79(17) . . ?
C12 C11 C16 118.54(17) . . ?
C13 C12 C11 119.64(17) . . ?
C13 C12 C2 119.53(18) . . ?
C11 C12 C2 120.69(16) . . ?
C12 C13 C14 122.4(2) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C15 C14 C13 116.95(19) . . ?
C15 C14 C141 123.5(2) . . ?
C13 C14 C141 119.5(2) . . ?
C144 C141 C143 110.4(3) . . ?
C144 C141 C14 113.7(2) . . ?
C143 C141 C14 109.8(2) . . ?
C144 C141 C142 109.0(3) . . ?
C143 C141 C142 103.8(3) . . ?
C14 C141 C142 109.7(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 122.84(18) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C11 119.53(18) . . ?
C15 C16 C1 120.25(17) . . ?
C11 C16 C1 120.07(17) . . ?
C16 C1 C42 109.66(15) . . ?
C16 C1 H1A 109.7 . . ?
C42 C1 H1A 109.7 . . ?
C16 C1 H1B 109.7 . . ?
C42 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C21 O21 Mn1 121.83(11) . . ?
C21 O21 Mn2 136.44(11) . 2_656 ?
Mn1 O21 Mn2 101.65(5) . 2_656 ?
O21 C21 C22 120.51(18) . . ?
O21 C21 C26 119.98(16) . . ?
C22 C21 C26 119.50(17) . . ?
C23 C22 C21 118.84(19) . . ?
C23 C22 C3 120.34(17) . . ?
C21 C22 C3 120.74(17) . . ?
C24 C23 C22 122.91(17) . . ?
C24 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C23 C24 C25 117.19(18) . . ?
C23 C24 C241 124.03(18) . . ?
C25 C24 C241 118.8(2) . . ?
C244 C241 C242 108.92(19) . . ?
C244 C241 C243 108.4(2) . . ?
C242 C241 C243 108.13(19) . . ?
C244 C241 C24 110.19(18) . . ?
C242 C241 C24 111.9(2) . . ?
C243 C241 C24 109.24(17) . . ?
C241 C242 H24A 109.5 . . ?
C241 C242 H24B 109.5 . . ?
H24A C242 H24B 109.5 . . ?
C241 C242 H24C 109.5 . . ?
H24A C242 H24C 109.5 . . ?
H24B C242 H24C 109.5 . . ?
C241 C243 H24D 109.5 . . ?
C241 C243 H24E 109.5 . . ?
H24D C243 H24E 109.5 . . ?
C241 C243 H24F 109.5 . . ?
H24D C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
C241 C244 H24G 109.5 . . ?
C241 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C241 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C26 C25 C24 122.1(2) . . ?
C26 C25 H25 119 . . ?
C24 C25 H25 119 . . ?
C25 C26 C21 119.49(17) . . ?
C25 C26 C2 119.41(18) . . ?
C21 C26 C2 120.96(16) . . ?
C26 C2 C12 110.25(14) . . ?
C26 C2 H2A 109.6 . . ?
C12 C2 H2A 109.6 . . ?
C26 C2 H2B 109.6 . . ?
C12 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C31 O31 Mn1 123.37(13) . . ?
O31 C31 C36 120.78(18) . . ?
O31 C31 C32 120.02(18) . . ?
C36 C31 C32 119.14(17) . . ?
C33 C32 C31 119.55(19) . . ?
C33 C32 C4 120.12(18) . . ?
C31 C32 C4 120.19(16) . . ?
C34 C33 C32 122.3(2) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C33 C34 C35 117.37(17) . . ?
C33 C34 C341 121.8(2) . . ?
C35 C34 C341 120.9(2) . . ?
C343 C341 C344 108.3(3) . . ?
C343 C341 C342 108.8(2) . . ?
C344 C341 C342 109.1(3) . . ?
C343 C341 C34 113.1(2) . . ?
C344 C341 C34 108.9(2) . . ?
C342 C341 C34 108.55(19) . . ?
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(2) . . ?
C36 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C35 C36 C31 118.79(19) . . ?
C35 C36 C3 121.15(18) . . ?
C31 C36 C3 120.00(16) . . ?
C22 C3 C36 110.95(16) . . ?
C22 C3 H3A 109.4 . . ?
C36 C3 H3A 109.4 . . ?
C22 C3 H3B 109.4 . . ?
C36 C3 H3B 109.4 . . ?
H3A C3 H3B 108 . . ?
C41 O41 Mn1 120.81(12) . . ?
O41 C41 C46 120.32(19) . . ?
O41 C41 C42 120.82(17) . . ?
C46 C41 C42 118.80(17) . . ?
C43 C42 C41 119.82(18) . . ?
C43 C42 C1 119.8(2) . . ?
C41 C42 C1 120.20(16) . . ?
C42 C43 C44 122.0(2) . . ?
C42 C43 H43 119 . . ?
C44 C43 H43 119 . . ?
C45 C44 C43 117.28(18) . . ?
C45 C44 C441 121.8(2) . . ?
C43 C44 C441 120.9(2) . . ?
C447 C441 C446 116.6(5) . . ?
C443 C441 C442 113.1(4) . . ?
C443 C441 C44 116.0(3) . . ?
C447 C441 C44 115.9(3) . . ?
C446 C441 C44 109.0(5) . . ?
C442 C441 C44 109.1(3) . . ?
C443 C441 C444 106.6(4) . . ?
C442 C441 C444 103.6(4) . . ?
C44 C441 C444 107.6(3) . . ?
C447 C441 C445 104.4(5) . . ?
C446 C441 C445 104.6(6) . . ?
C44 C441 C445 104.9(5) . . ?
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 . . ?
C441 C445 H44J 109.5 . . ?
C441 C445 H44K 109.5 . . ?
H44J C445 H44K 109.5 . . ?
C441 C445 H44L 109.5 . . ?
H44J C445 H44L 109.5 . . ?
H44K C445 H44L 109.5 . . ?
C441 C446 H44M 109.5 . . ?
C441 C446 H44N 109.5 . . ?
H44M C446 H44N 109.5 . . ?
C441 C446 H44O 109.5 . . ?
H44M C446 H44O 109.5 . . ?
H44N C446 H44O 109.5 . . ?
C441 C447 H44P 109.5 . . ?
C441 C447 H44Q 109.5 . . ?
H44P C447 H44Q 109.5 . . ?
C441 C447 H44R 109.5 . . ?
H44P C447 H44R 109.5 . . ?
H44Q C447 H44R 109.5 . . ?
C44 C45 C46 122.84(19) . . ?
C44 C45 H45 118.6 . . ?
C46 C45 H45 118.6 . . ?
C45 C46 C41 119.2(2) . . ?
C45 C46 C4 120.13(18) . . ?
C41 C46 C4 120.51(18) . . ?
C32 C4 C46 109.44(18) . . ?
C32 C4 H4A 109.8 . . ?
C46 C4 H4A 109.8 . . ?
C32 C4 H4B 109.8 . . ?
C46 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
Mn1 O1 Mn2 99.04(6) . . ?
Mn1 O1 Mn2 98.68(6) . 2_656 ?
Mn2 O1 Mn2 99.69(6) . 2_656 ?
Mn1 O1 H1 108.4(11) . . ?
Mn2 O1 H1 113.8(16) . . ?
Mn2 O1 H1 131.9(15) 2_656 . ?
S2 O2 Mn2 144.7(3) . . ?
O2 S2 C201 114.4(3) . . ?
O2 S2 C202 107.1(3) . . ?
C201 S2 C202 101.0(3) . . ?
S2' O2' Mn2 163.7(4) . . ?
O2' S2' C204 123.9(4) . . ?
O2' S2' C203 116.1(4) . . ?
C204 S2' C203 96.3(4) . . ?
S2' C203 H20G 109.5 . . ?
S2' C203 H20H 109.5 . . ?
H20G C203 H20H 109.5 . . ?
S2' C203 H20I 109.5 . . ?
H20G C203 H20I 109.5 . . ?
H20H C203 H20I 109.5 . . ?
S2' C204 H20J 109.5 . . ?
S2' C204 H20K 109.5 . . ?
H20J C204 H20K 109.5 . . ?
S2' C204 H20L 109.5 . . ?
H20J C204 H20L 109.5 . . ?
H20K C204 H20L 109.5 . . ?
S3 O3 Mn2 124.50(10) . . ?
O3 S3 C302 105.21(13) . . ?
O3 S3 C301 104.65(15) . . ?
C302 S3 C301 98.26(16) . . ?
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 C402 C403 178.5(3) . . ?
C402 C403 H40A 109.5 . . ?
C402 C403 H40B 109.5 . . ?
H40A C403 H40B 109.5 . . ?
C402 C403 H40C 109.5 . . ?
H40A C403 H40C 109.5 . . ?
H40B C403 H40C 109.5 . . ?
N501 C502 C503 179.1(3) . . ?
C502 C503 H50A 109.5 . . ?
C502 C503 H50B 109.5 . . ?
H50A C503 H50B 109.5 . . ?
C502 C503 H50C 109.5 . . ?
H50A C503 H50C 109.5 . . ?
H50B C503 H50C 109.5 . . ?
O6 S6 C601 103.6(4) . . ?
O6 S6 C602 106.4(3) . . ?
C601 S6 C602 89.6(7) . . ?
S6 C601 H60A 109.5 . . ?
S6 C601 H60B 109.5 . . ?
H60A C601 H60B 109.5 . . ?
S6 C601 H60C 109.5 . . ?
H60A C601 H60C 109.5 . . ?
H60B C601 H60C 109.5 . . ?
S6 C602 H60D 109.5 . . ?
S6 C602 H60E 109.5 . . ?
H60D C602 H60E 109.5 . . ?
S6 C602 H60F 109.5 . . ?
H60D C602 H60F 109.5 . . ?
H60E C602 H60F 109.5 . . ?
O6' S6' C603 128.4(8) . . ?
O6' S6' C604 106.1(6) . . ?
C603 S6' C604 104.2(9) . . ?
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 . . ?
O7 S7 C701 104.71(19) . . ?
O7 S7 C702 107.3(2) . . ?
C701 S7 C702 100.3(3) . . ?
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 . . ?


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.500 0.500 109.5 8.9
_platon_squeeze_details          
;
;


#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gk258i

_database_code_depnum_ccdc_archive 'CCDC 983280'
_audit_update_record             
;
2014-10-28 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

_audit_creation_date             2009-12-06T11:17:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C101 H137.50 Mn4 N2.50 O14 S4'
_chemical_formula_moiety         'C96 H130 Mn4 O14 S4, 2.5(C2 H3 N)'
_chemical_formula_weight         1958.61

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-p 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7551(4)
_cell_length_b                   20.5583(7)
_cell_length_c                   21.0755(7)
_cell_angle_alpha                88.406(3)
_cell_angle_beta                 86.173(3)
_cell_angle_gamma                86.900(3)
_cell_volume                     5072.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12110
_cell_measurement_theta_min      3.4742
_cell_measurement_theta_max      29.1543

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       long_plates
_exptl_crystal_colour            dark_purple
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2074
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.628
_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_absorpt_correction_T_min  0.98134
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4738
_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_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.2203
_diffrn_reflns_number            55451
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.48
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_full        27
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.866
_reflns_number_total             23826
_reflns_number_gt                10987
_reflns_threshold_expression     I>2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_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_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_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'



#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.


A tert-butyl group and one of the two coordinated dmso molecules of molecule 2 
were modelled as being disordered over two sets of sites. The occupancies of 
these disordered atoms and of the atom of the solvent CH3CN (9) molecule 
were set at 0.5 after trial refinement.  The methyl carbon atoms of this 
tert-butyl group were refined with isotropic displacement parameters.
 Anisotropic displacement parameters were employed for the remaining 
non-hydrogen atoms. Geometries of the atoms of the disordered CH3CN 
were restrained to ideal values. The O-H distances of the hydroxyl hydrogen
 atoms in both molecules were also restrained to ideal values. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0322P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         23826
_refine_ls_number_parameters     1200
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.0939
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   0.784
_refine_ls_restrained_S_all      0.784
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.075

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 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 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
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 . . ?

#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gk279

_database_code_depnum_ccdc_archive 'CCDC 983281'
_audit_update_record             
;
2014-10-28 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;


_audit_creation_date             2014-01-17T15:43:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C101 H137.78 Ca2 Mn2 N7 O15.39 S8'
_chemical_formula_moiety         
;
C92 H116 Ca2 Mn2 N4 O12 S8, 3(C3 H7 N O), 0.39(H2 O)
;

_chemical_formula_weight         2142.72
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   25.2966(3)
_cell_length_b                   12.60940(10)
_cell_length_c                   34.4646(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10993.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    73566
_cell_measurement_theta_min      2.886
_cell_measurement_theta_max      32.7978

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.21
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4536
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.4387
-2 -7 45 0.108
0 1 -1 0.1081
0 -1 0 0.0742
1 0 0 0.1692
-1 0 0 0.2154
-24 12 -10 0.0876
0 1 2 0.2505
-34 6 5 0.1878

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
  CrysAlisPro, Oxford Diffraction Ltd.,
 Analytical numeric absorption correction using a multifaceted crystal model
        
;
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.934

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.0009
_diffrn_orient_matrix_ub_11      0.0091574086
_diffrn_orient_matrix_ub_12      0.0195921148
_diffrn_orient_matrix_ub_13      0.0143869035
_diffrn_orient_matrix_ub_21      0.0075009395
_diffrn_orient_matrix_ub_22      -0.020120451
_diffrn_orient_matrix_ub_23      0.0141151643
_diffrn_orient_matrix_ub_31      0.0550217087
_diffrn_orient_matrix_ub_32      -0.0005140373
_diffrn_orient_matrix_ub_33      -0.0043245733
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_number            155571
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         32.89
_diffrn_reflns_theta_full        32
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.964
_reflns_number_total             38737
_reflns_number_gt                32117
_reflns_threshold_expression     I>2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_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_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_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'



#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 Tertiary butyl groups 14n, 54n, 74n and the solvent dmf were all modelled
 as being disordered over two sets of sites with occupancies refined 
to 0.600(3) and its complement after trial refinement found the values 
not to be significantly different. Displacement parameters of the 
disordered atoms were restrained to reasonable values
except for those  of 54n where reasonable restraints were not
 successful. These atoms subsequently refined as isotropic.
A relatively large peak was modelled as being a water molecule 
associated with one of the disordered dmf molecules. No water molecule 
associated with the other component of the disordered dmf could be 
located.  Water molecule hydrogen atoms were not located.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0894P)²+0.5516P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         38737
_refine_ls_number_parameters     1359
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1409
_refine_ls_wR_factor_gt          0.1372
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.250(10)
_refine_diff_density_max         1.353
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.097

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.245470(14) 0.04808(3) 0.499986(12) 0.01600(7) Uani 1 1 d . A .
Mn2 Mn 0.359966(14) -0.07941(3) 0.500370(12) 0.01632(7) Uani 1 1 d . A .
Ca1 Ca 0.430646(18) 0.16234(4) 0.505955(15) 0.01520(8) Uani 1 1 d . A .
Ca2 Ca 0.300118(18) 0.30713(4) 0.505772(15) 0.01540(9) Uani 1 1 d . A .
O11 O 0.28592(7) -0.07234(16) 0.53009(6) 0.0206(4) Uani 1 1 d . . .
C11 C 0.27259(10) -0.1199(2) 0.56247(7) 0.0158(4) Uani 1 1 d . . .
C12 C 0.30711(10) -0.1923(2) 0.58131(7) 0.0169(5) Uani 1 1 d . . .
C13 C 0.29267(11) -0.2450(2) 0.61461(8) 0.0209(5) Uani 1 1 d . . .
H13 H 0.3173 -0.2913 0.6267 0.025 Uiso 1 1 calc R . .
C14 C 0.24238(11) -0.2322(2) 0.63129(8) 0.0207(5) Uani 1 1 d . A .
C141 C 0.22424(14) -0.2960(3) 0.66694(9) 0.0335(7) Uani 1 1 d D . .
C142 C 0.2704(6) -0.3436(10) 0.6881(5) 0.046(3) Uani 0.600(3) 1 d PDU A 1
H14A H 0.2575 -0.3874 0.7096 0.069 Uiso 0.600(3) 1 calc PR A 1
H14B H 0.2928 -0.2868 0.6984 0.069 Uiso 0.600(3) 1 calc PR A 1
H14C H 0.291 -0.3877 0.6703 0.069 Uiso 0.600(3) 1 calc PR A 1
C143 C 0.1893(4) -0.2322(8) 0.6946(3) 0.054(3) Uani 0.600(3) 1 d PDU A 1
H14D H 0.1817 -0.2748 0.7178 0.08 Uiso 0.600(3) 1 calc PR A 1
H14E H 0.1561 -0.214 0.6816 0.08 Uiso 0.600(3) 1 calc PR A 1
H14F H 0.2077 -0.1671 0.7023 0.08 Uiso 0.600(3) 1 calc PR A 1
C144 C 0.1859(5) -0.3838(9) 0.6523(3) 0.046(2) Uani 0.600(3) 1 d PDU A 1
H14G H 0.2059 -0.4375 0.6379 0.07 Uiso 0.600(3) 1 calc PR A 1
H14H H 0.1592 -0.3521 0.6352 0.07 Uiso 0.600(3) 1 calc PR A 1
H14I H 0.1684 -0.4172 0.6745 0.07 Uiso 0.600(3) 1 calc PR A 1
C145 C 0.2656(8) -0.3682(12) 0.6841(7) 0.028(3) Uani 0.400(3) 1 d PDU A 2
H14J H 0.2963 -0.3262 0.692 0.042 Uiso 0.400(3) 1 calc PR A 2
H14K H 0.2764 -0.4207 0.6647 0.042 Uiso 0.400(3) 1 calc PR A 2
H14L H 0.2509 -0.4047 0.7068 0.042 Uiso 0.400(3) 1 calc PR A 2
C146 C 0.2101(6) -0.2096(12) 0.6990(4) 0.048(3) Uani 0.400(3) 1 d PDU A 2
H14M H 0.2003 -0.2453 0.7232 0.072 Uiso 0.400(3) 1 calc PR A 2
H14N H 0.1804 -0.1661 0.69 0.072 Uiso 0.400(3) 1 calc PR A 2
H14O H 0.2409 -0.1641 0.7036 0.072 Uiso 0.400(3) 1 calc PR A 2
C147 C 0.1759(9) -0.364(2) 0.6569(8) 0.085(9) Uani 0.400(3) 1 d PDU A 2
H14P H 0.185 -0.4134 0.6361 0.128 Uiso 0.400(3) 1 calc PR A 2
H14Q H 0.147 -0.3176 0.6483 0.128 Uiso 0.400(3) 1 calc PR A 2
H14R H 0.1647 -0.4035 0.6799 0.128 Uiso 0.400(3) 1 calc PR A 2
C15 C 0.20786(11) -0.1617(2) 0.61277(8) 0.0204(5) Uani 1 1 d . . .
H15 H 0.1735 -0.1512 0.6232 0.025 Uiso 1 1 calc R A .
C16 C 0.22258(10) -0.1064(2) 0.57944(7) 0.0173(5) Uani 1 1 d . A .
S1 S 0.17717(2) -0.01483(5) 0.557903(19) 0.01759(12) Uani 1 1 d . . .
O21 O 0.40053(8) 0.01103(15) 0.54292(5) 0.0180(3) Uani 1 1 d . . .
C21 C 0.42127(10) -0.0284(2) 0.57478(7) 0.0157(4) Uani 1 1 d . . .
C22 C 0.45509(10) 0.0320(2) 0.59900(7) 0.0163(4) Uani 1 1 d . . .
C23 C 0.47875(11) -0.0124(2) 0.63190(8) 0.0226(5) Uani 1 1 d . . .
H23 H 0.501 0.031 0.6474 0.027 Uiso 1 1 calc R . .
C24 C 0.47108(11) -0.1181(2) 0.64296(8) 0.0245(6) Uani 1 1 d . . .
C241 C 0.49695(15) -0.1690(3) 0.67864(11) 0.0376(8) Uani 1 1 d . . .
C242 C 0.53752(19) -0.0935(4) 0.69766(13) 0.0574(13) Uani 1 1 d U . .
H24A H 0.5538 -0.1288 0.72 0.086 Uiso 1 1 calc R . .
H24B H 0.5196 -0.0289 0.7063 0.086 Uiso 1 1 calc R . .
H24C H 0.5649 -0.0751 0.6787 0.086 Uiso 1 1 calc R . .
C243 C 0.45432(17) -0.1959(3) 0.70882(11) 0.0441(9) Uani 1 1 d . . .
H24D H 0.4276 -0.242 0.697 0.066 Uiso 1 1 calc R . .
H24E H 0.4375 -0.1304 0.7179 0.066 Uiso 1 1 calc R . .
H24F H 0.4706 -0.2326 0.7309 0.066 Uiso 1 1 calc R . .
C244 C 0.52587(16) -0.2700(3) 0.66639(12) 0.0457(9) Uani 1 1 d . . .
H24G H 0.5001 -0.3232 0.658 0.068 Uiso 1 1 calc R . .
H24H H 0.5462 -0.2976 0.6884 0.068 Uiso 1 1 calc R . .
H24I H 0.5499 -0.2539 0.6449 0.068 Uiso 1 1 calc R . .
C25 C 0.43631(11) -0.1765(2) 0.62001(8) 0.0216(5) Uani 1 1 d . . .
H25 H 0.4287 -0.2477 0.6271 0.026 Uiso 1 1 calc R . .
C26 C 0.41222(10) -0.1346(2) 0.58707(8) 0.0176(5) Uani 1 1 d . . .
S2 S 0.36989(2) -0.21812(5) 0.559233(19) 0.01657(11) Uani 1 1 d . . .
O31 O 0.36962(7) 0.25444(15) 0.54848(5) 0.0172(3) Uani 1 1 d . . .
C31 C 0.37480(10) 0.27311(19) 0.58546(7) 0.0154(4) Uani 1 1 d . . .
C32 C 0.33608(10) 0.3302(2) 0.60766(7) 0.0176(5) Uani 1 1 d . A .
C33 C 0.34532(11) 0.3617(2) 0.64554(8) 0.0203(5) Uani 1 1 d . . .
H33 H 0.3188 0.402 0.6583 0.024 Uiso 1 1 calc R . .
C34 C 0.39101(12) 0.3380(2) 0.66578(8) 0.0228(5) Uani 1 1 d . . .
C341 C 0.40252(13) 0.3835(2) 0.70657(8) 0.0280(6) Uani 1 1 d . . .
C342 C 0.41931(16) 0.5008(3) 0.70143(11) 0.0412(8) Uani 1 1 d . . .
H34A H 0.4267 0.532 0.7269 0.062 Uiso 1 1 calc R . .
H34B H 0.3907 0.5403 0.6888 0.062 Uiso 1 1 calc R . .
H34C H 0.4512 0.5043 0.6853 0.062 Uiso 1 1 calc R . .
C343 C 0.35198(16) 0.3801(4) 0.73160(10) 0.0432(9) Uani 1 1 d . . .
H34D H 0.3395 0.3067 0.7336 0.065 Uiso 1 1 calc R . .
H34E H 0.3245 0.4239 0.7195 0.065 Uiso 1 1 calc R . .
H34F H 0.3598 0.4075 0.7576 0.065 Uiso 1 1 calc R . .
C344 C 0.4457(2) 0.3235(4) 0.72702(11) 0.0598(14) Uani 1 1 d . . .
H34G H 0.4523 0.3558 0.7524 0.09 Uiso 1 1 calc R . .
H34H H 0.4781 0.3261 0.7114 0.09 Uiso 1 1 calc R . .
H34I H 0.4348 0.2495 0.7305 0.09 Uiso 1 1 calc R . .
C35 C 0.42790(11) 0.2742(2) 0.64591(8) 0.0217(5) Uani 1 1 d . . .
H35 H 0.4592 0.2524 0.6589 0.026 Uiso 1 1 calc R . .
C36 C 0.41977(10) 0.2421(2) 0.60770(7) 0.0169(5) Uani 1 1 d . . .
S3 S 0.47077(2) 0.16510(5) 0.586008(18) 0.01589(11) Uani 1 1 d . . .
O41 O 0.25398(7) 0.16658(15) 0.54271(5) 0.0179(4) Uani 1 1 d . . .
C41 C 0.22642(10) 0.1762(2) 0.57457(7) 0.0172(5) Uani 1 1 d . A .
C42 C 0.18824(10) 0.1012(2) 0.58655(8) 0.0193(5) Uani 1 1 d . A .
C43 C 0.15812(10) 0.1137(2) 0.62055(8) 0.0201(5) Uani 1 1 d . . .
H43 H 0.1333 0.0603 0.6274 0.024 Uiso 1 1 calc R A .
C44 C 0.16372(11) 0.2022(2) 0.64443(8) 0.0232(5) Uani 1 1 d . A .
C441 C 0.12999(13) 0.2213(3) 0.68066(9) 0.0315(7) Uani 1 1 d . . .
C442 C 0.08896(16) 0.3069(3) 0.67077(12) 0.0458(9) Uani 1 1 d . A .
H44A H 0.067 0.3211 0.6936 0.069 Uiso 1 1 calc R . .
H44B H 0.0665 0.2821 0.6494 0.069 Uiso 1 1 calc R . .
H44C H 0.1071 0.3721 0.6629 0.069 Uiso 1 1 calc R . .
C443 C 0.1002(2) 0.1200(3) 0.69226(12) 0.0538(12) Uani 1 1 d . A .
H44D H 0.1245 0.0595 0.6916 0.081 Uiso 1 1 calc R . .
H44E H 0.0711 0.1076 0.674 0.081 Uiso 1 1 calc R . .
H44F H 0.086 0.1281 0.7185 0.081 Uiso 1 1 calc R . .
C444 C 0.16312(18) 0.2581(5) 0.71473(12) 0.0696(15) Uani 1 1 d U A .
H44G H 0.1841 0.1986 0.7246 0.104 Uiso 1 1 calc R . .
H44H H 0.1399 0.2844 0.7353 0.104 Uiso 1 1 calc R . .
H44I H 0.1868 0.3152 0.7063 0.104 Uiso 1 1 calc R . .
C45 C 0.20110(11) 0.2789(2) 0.63271(8) 0.0207(5) Uani 1 1 d . . .
H45 H 0.2056 0.3409 0.648 0.025 Uiso 1 1 calc R A .
C46 C 0.23160(10) 0.2662(2) 0.59922(7) 0.0174(5) Uani 1 1 d . A .
S4 S 0.27578(3) 0.36949(5) 0.585698(19) 0.01788(12) Uani 1 1 d . . .
O51 O 0.25197(8) 0.18530(15) 0.46607(5) 0.0188(4) Uani 1 1 d . . .
C51 C 0.23200(10) 0.19493(19) 0.43107(7) 0.0157(4) Uani 1 1 d . A .
C52 C 0.24209(10) 0.2849(2) 0.40726(7) 0.0163(4) Uani 1 1 d . . .
C53 C 0.21957(11) 0.2957(2) 0.37069(8) 0.0213(5) Uani 1 1 d . A .
H53 H 0.2275 0.3571 0.3558 0.026 Uiso 1 1 calc R . .
C54 C 0.18549(11) 0.2190(2) 0.35497(8) 0.0221(5) Uani 1 1 d . . .
C541 C 0.15858(15) 0.2346(3) 0.31536(9) 0.0326(7) Uani 1 1 d . A .
C542 C 0.1017(3) 0.2483(7) 0.3223(2) 0.0548(18) Uiso 0.600(3) 1 d P A 1
H54A H 0.0963 0.3015 0.3427 0.082 Uiso 0.600(3) 1 calc PR A 1
H54B H 0.0863 0.1806 0.3305 0.082 Uiso 0.600(3) 1 calc PR A 1
H54C H 0.0845 0.2721 0.2984 0.082 Uiso 0.600(3) 1 calc PR A 1
C543 C 0.1771(3) 0.3301(5) 0.29277(18) 0.0347(12) Uiso 0.600(3) 1 d P A 1
H54D H 0.2158 0.3337 0.2935 0.052 Uiso 0.600(3) 1 calc PR A 1
H54E H 0.1622 0.3945 0.3043 0.052 Uiso 0.600(3) 1 calc PR A 1
H54F H 0.1653 0.324 0.2658 0.052 Uiso 0.600(3) 1 calc PR A 1
C544 C 0.1685(3) 0.1353(6) 0.2907(2) 0.0504(17) Uiso 0.600(3) 1 d P A 1
H54G H 0.1532 0.1452 0.2649 0.076 Uiso 0.600(3) 1 calc PR A 1
H54H H 0.1521 0.0737 0.3032 0.076 Uiso 0.600(3) 1 calc PR A 1
H54I H 0.2067 0.1234 0.2883 0.076 Uiso 0.600(3) 1 calc PR A 1
C545 C 0.1119(5) 0.3132(10) 0.3217(4) 0.052(3) Uiso 0.400(3) 1 d P A 2
H54J H 0.1219 0.366 0.3413 0.078 Uiso 0.400(3) 1 calc PR A 2
H54K H 0.0807 0.274 0.3307 0.078 Uiso 0.400(3) 1 calc PR A 2
H54L H 0.1036 0.349 0.2972 0.078 Uiso 0.400(3) 1 calc PR A 2
C546 C 0.1963(5) 0.2992(11) 0.2875(4) 0.056(3) Uiso 0.400(3) 1 d P A 2
H54M H 0.1791 0.3082 0.2622 0.084 Uiso 0.400(3) 1 calc PR A 2
H54N H 0.2296 0.2606 0.2841 0.084 Uiso 0.400(3) 1 calc PR A 2
H54O H 0.2035 0.369 0.2988 0.084 Uiso 0.400(3) 1 calc PR A 2
C547 C 0.1381(4) 0.1344(8) 0.2980(3) 0.043(2) Uiso 0.400(3) 1 d P A 2
H54P H 0.1225 0.1496 0.2726 0.065 Uiso 0.400(3) 1 calc PR A 2
H54Q H 0.1111 0.104 0.3151 0.065 Uiso 0.400(3) 1 calc PR A 2
H54R H 0.1672 0.0838 0.295 0.065 Uiso 0.400(3) 1 calc PR A 2
C55 C 0.17564(10) 0.1310(2) 0.37755(8) 0.0185(5) Uani 1 1 d . A .
H55 H 0.153 0.0773 0.3677 0.022 Uiso 1 1 calc R . .
C56 C 0.19793(10) 0.1178(2) 0.41459(7) 0.0177(5) Uani 1 1 d . . .
S5 S 0.18238(2) 0.00140(5) 0.441218(18) 0.01678(11) Uani 1 1 d . A .
O61 O 0.37294(7) 0.26177(15) 0.46395(5) 0.0176(4) Uani 1 1 d . . .
C61 C 0.38189(9) 0.29062(19) 0.42787(7) 0.0150(4) Uani 1 1 d . A .
C62 C 0.42901(10) 0.2639(2) 0.40702(8) 0.0185(5) Uani 1 1 d . . .
C63 C 0.43933(12) 0.3009(2) 0.36961(9) 0.0252(6) Uani 1 1 d . A .
H63 H 0.4717 0.2813 0.3576 0.03 Uiso 1 1 calc R . .
C64 C 0.40453(12) 0.3648(2) 0.34929(8) 0.0261(6) Uani 1 1 d . . .
C641 C 0.41626(15) 0.4135(3) 0.30933(9) 0.0365(8) Uani 1 1 d . A .
C642 C 0.4276(3) 0.5348(4) 0.31443(14) 0.0679(15) Uani 1 1 d . . .
H64A H 0.4613 0.5443 0.3281 0.102 Uiso 1 1 calc R A .
H64B H 0.3991 0.5674 0.3295 0.102 Uiso 1 1 calc R . .
H64C H 0.4297 0.5686 0.2889 0.102 Uiso 1 1 calc R . .
C643 C 0.4627(2) 0.3587(5) 0.28964(14) 0.0736(17) Uani 1 1 d U . .
H64D H 0.4689 0.3909 0.2642 0.11 Uiso 1 1 calc R A .
H64E H 0.4548 0.2832 0.2864 0.11 Uiso 1 1 calc R . .
H64F H 0.4945 0.3668 0.3057 0.11 Uiso 1 1 calc R . .
C644 C 0.3683(2) 0.4043(4) 0.28186(12) 0.0609(13) Uani 1 1 d . . .
H64G H 0.3757 0.4426 0.2577 0.091 Uiso 1 1 calc R A .
H64H H 0.3371 0.4351 0.2944 0.091 Uiso 1 1 calc R . .
H64I H 0.3616 0.3294 0.276 0.091 Uiso 1 1 calc R . .
C65 C 0.35676(11) 0.3885(2) 0.36871(8) 0.0233(5) Uani 1 1 d . A .
H65 H 0.3311 0.4306 0.3557 0.028 Uiso 1 1 calc R . .
C66 C 0.34565(10) 0.3531(2) 0.40588(8) 0.0175(5) Uani 1 1 d . . .
S6 S 0.28333(2) 0.38767(5) 0.425674(18) 0.01661(11) Uani 1 1 d . A .
O71 O 0.41178(8) 0.01157(15) 0.46684(5) 0.0185(4) Uani 1 1 d . . .
C71 C 0.42791(10) -0.0140(2) 0.43219(7) 0.0164(4) Uani 1 1 d . A .
C72 C 0.41484(10) -0.1120(2) 0.41395(7) 0.0182(5) Uani 1 1 d . . .
C73 C 0.43427(11) -0.1394(2) 0.37726(8) 0.0226(5) Uani 1 1 d . A .
H73 H 0.4248 -0.206 0.3664 0.027 Uiso 1 1 calc R . .
C74 C 0.46689(11) -0.0721(2) 0.35618(8) 0.0239(5) Uani 1 1 d . . .
C741 C 0.49055(13) -0.1050(3) 0.31694(9) 0.0326(7) Uani 1 1 d . A .
C742 C 0.5316(2) -0.2065(6) 0.32714(18) 0.0407(15) Uani 0.600(3) 1 d P A 1
H74A H 0.5514 -0.226 0.3038 0.061 Uiso 0.600(3) 1 calc PR A 1
H74B H 0.5109 -0.2676 0.336 0.061 Uiso 0.600(3) 1 calc PR A 1
H74C H 0.5563 -0.185 0.3476 0.061 Uiso 0.600(3) 1 calc PR A 1
C743 C 0.4502(3) -0.1515(7) 0.29009(19) 0.0314(15) Uani 0.600(3) 1 d P A 1
H74D H 0.4679 -0.1802 0.2671 0.047 Uiso 0.600(3) 1 calc PR A 1
H74E H 0.4251 -0.0963 0.2822 0.047 Uiso 0.600(3) 1 calc PR A 1
H74F H 0.4311 -0.2085 0.3034 0.047 Uiso 0.600(3) 1 calc PR A 1
C744 C 0.5253(3) -0.0266(6) 0.29882(19) 0.0506(19) Uani 0.600(3) 1 d P A 1
H74G H 0.5562 -0.0147 0.3154 0.076 Uiso 0.600(3) 1 calc PR A 1
H74H H 0.5061 0.0402 0.2954 0.076 Uiso 0.600(3) 1 calc PR A 1
H74I H 0.537 -0.0529 0.2735 0.076 Uiso 0.600(3) 1 calc PR A 1
C745 C 0.5456(3) -0.1181(8) 0.3201(2) 0.035(2) Uani 0.400(3) 1 d P A 2
H74J H 0.5532 -0.1778 0.3374 0.053 Uiso 0.400(3) 1 calc PR A 2
H74K H 0.5613 -0.0533 0.3307 0.053 Uiso 0.400(3) 1 calc PR A 2
H74L H 0.5605 -0.1322 0.2944 0.053 Uiso 0.400(3) 1 calc PR A 2
C746 C 0.4614(5) -0.1909(12) 0.2995(3) 0.042(3) Uani 0.400(3) 1 d P A 2
H74M H 0.4766 -0.2075 0.274 0.063 Uiso 0.400(3) 1 calc PR A 2
H74N H 0.4244 -0.1699 0.2963 0.063 Uiso 0.400(3) 1 calc PR A 2
H74O H 0.4634 -0.2536 0.3162 0.063 Uiso 0.400(3) 1 calc PR A 2
C747 C 0.4821(5) -0.0025(9) 0.2884(3) 0.047(3) Uani 0.400(3) 1 d P A 2
H74P H 0.4886 0.0628 0.3031 0.07 Uiso 0.400(3) 1 calc PR A 2
H74Q H 0.4458 -0.0024 0.2785 0.07 Uiso 0.400(3) 1 calc PR A 2
H74R H 0.507 -0.0068 0.2667 0.07 Uiso 0.400(3) 1 calc PR A 2
C75 C 0.47957(11) 0.0255(2) 0.37339(8) 0.0224(5) Uani 1 1 d . A .
H75 H 0.5019 0.0734 0.3598 0.027 Uiso 1 1 calc R . .
C76 C 0.46030(10) 0.0544(2) 0.40994(8) 0.0184(5) Uani 1 1 d . . .
S7 S 0.47760(2) 0.18074(5) 0.428941(18) 0.01741(12) Uani 1 1 d . A .
O81 O 0.29776(7) -0.02992(15) 0.45849(5) 0.0181(4) Uani 1 1 d . . .
C81 C 0.27924(10) -0.0984(2) 0.43351(7) 0.0158(4) Uani 1 1 d . A .
C82 C 0.22568(10) -0.0937(2) 0.42057(7) 0.0162(5) Uani 1 1 d . . .
C83 C 0.20595(11) -0.1664(2) 0.39350(8) 0.0180(5) Uani 1 1 d . A .
H83 H 0.17 -0.161 0.3857 0.022 Uiso 1 1 calc R . .
C84 C 0.23730(11) -0.2470(2) 0.37749(8) 0.0191(5) Uani 1 1 d . . .
C841 C 0.21354(12) -0.3245(2) 0.34850(8) 0.0231(5) Uani 1 1 d . A .
C842 C 0.17609(14) -0.3990(3) 0.37027(10) 0.0336(7) Uani 1 1 d . . .
H84A H 0.1605 -0.4495 0.352 0.05 Uiso 1 1 calc R A .
H84B H 0.148 -0.3575 0.3826 0.05 Uiso 1 1 calc R . .
H84C H 0.1959 -0.4378 0.3902 0.05 Uiso 1 1 calc R . .
C843 C 0.18299(13) -0.2639(3) 0.31653(9) 0.0293(6) Uani 1 1 d . . .
H84D H 0.2077 -0.2199 0.3017 0.044 Uiso 1 1 calc R A .
H84E H 0.1561 -0.2187 0.3285 0.044 Uiso 1 1 calc R . .
H84F H 0.1659 -0.3149 0.2991 0.044 Uiso 1 1 calc R . .
C844 C 0.25607(13) -0.3933(3) 0.32880(10) 0.0330(7) Uani 1 1 d . . .
H84G H 0.282 -0.3475 0.316 0.049 Uiso 1 1 calc R A .
H84H H 0.2394 -0.4394 0.3094 0.049 Uiso 1 1 calc R . .
H84I H 0.2738 -0.437 0.3484 0.049 Uiso 1 1 calc R . .
C85 C 0.28936(11) -0.2538(2) 0.39109(8) 0.0179(5) Uani 1 1 d . A .
H85 H 0.3116 -0.3087 0.3816 0.021 Uiso 1 1 calc R . .
C86 C 0.30944(10) -0.1828(2) 0.41809(7) 0.0168(5) Uani 1 1 d . . .
S8 S 0.37348(2) -0.20476(5) 0.438651(19) 0.01715(11) Uani 1 1 d . A .
O10 O 0.3766(2) 0.0674(5) 0.73747(14) 0.1156(19) Uani 1 1 d . . .
C10 C 0.3686(2) 0.0540(5) 0.70274(16) 0.0761(17) Uani 1 1 d . . .
H10 H 0.3987 0.045 0.6866 0.091 Uiso 1 1 calc R . .
N10 N 0.32255(11) 0.0511(2) 0.68605(8) 0.0313(6) Uani 1 1 d . . .
C101 C 0.31594(16) 0.0461(3) 0.64428(10) 0.0410(8) Uani 1 1 d . . .
H10A H 0.3252 0.1148 0.6328 0.061 Uiso 1 1 calc R . .
H10B H 0.2791 0.0291 0.6381 0.061 Uiso 1 1 calc R . .
H10C H 0.3391 -0.009 0.6336 0.061 Uiso 1 1 calc R . .
C102 C 0.2765(3) 0.0845(8) 0.7070(2) 0.123(3) Uani 1 1 d . . .
H10D H 0.2773 0.0544 0.7332 0.185 Uiso 1 1 calc R . .
H10E H 0.2447 0.0598 0.6934 0.185 Uiso 1 1 calc R . .
H10F H 0.276 0.1621 0.7086 0.185 Uiso 1 1 calc R . .
O20 O 0.3428(3) 0.0605(5) 0.25426(13) 0.126(2) Uani 1 1 d . . .
C20 C 0.3471(3) 0.0901(5) 0.28832(18) 0.0810(18) Uani 1 1 d . . .
H20 H 0.3695 0.1491 0.2932 0.097 Uiso 1 1 calc R . .
N20 N 0.32309(12) 0.0465(2) 0.31877(9) 0.0318(6) Uani 1 1 d . . .
C201 C 0.32936(15) 0.0823(3) 0.35826(12) 0.0427(9) Uani 1 1 d . . .
H20A H 0.346 0.0261 0.3737 0.064 Uiso 1 1 calc R . .
H20B H 0.2946 0.0993 0.3692 0.064 Uiso 1 1 calc R . .
H20C H 0.3518 0.1457 0.3587 0.064 Uiso 1 1 calc R . .
C202 C 0.2933(3) -0.0476(4) 0.31269(16) 0.0724(16) Uani 1 1 d . . .
H20D H 0.2934 -0.0655 0.285 0.109 Uiso 1 1 calc R . .
H20E H 0.2568 -0.0363 0.3213 0.109 Uiso 1 1 calc R . .
H20F H 0.309 -0.1059 0.3275 0.109 Uiso 1 1 calc R . .
O30 O 0.51769(8) 0.07531(17) 0.50969(6) 0.0271(4) Uani 1 1 d . . .
C30 C 0.52720(13) -0.0131(3) 0.52192(12) 0.0405(8) Uani 1 1 d . A .
H30 H 0.5057 -0.0699 0.5131 0.049 Uiso 1 1 calc R . .
N30 N 0.56686(12) -0.0363(3) 0.54764(10) 0.0512(9) Uani 1 1 d . . .
C301 C 0.59617(16) 0.0490(4) 0.56518(12) 0.0547(12) Uani 1 1 d . A .
H30A H 0.5863 0.1162 0.5529 0.082 Uiso 1 1 calc R . .
H30B H 0.6341 0.0367 0.5616 0.082 Uiso 1 1 calc R . .
H30C H 0.5881 0.0522 0.593 0.082 Uiso 1 1 calc R . .
C302 C 0.57257(19) -0.1438(5) 0.56119(19) 0.0761(17) Uani 1 1 d . A .
H30D H 0.5491 -0.1904 0.5463 0.114 Uiso 1 1 calc R . .
H30E H 0.5632 -0.1473 0.5887 0.114 Uiso 1 1 calc R . .
H30F H 0.6093 -0.1667 0.5577 0.114 Uiso 1 1 calc R . .
O40 O 0.47897(8) 0.32792(16) 0.51112(6) 0.0251(4) Uani 1 1 d . . .
C40 C 0.45578(11) 0.4027(2) 0.52742(9) 0.0248(6) Uani 1 1 d . A .
H40 H 0.4221 0.4225 0.5176 0.03 Uiso 1 1 calc R . .
N40 N 0.47432(10) 0.4568(2) 0.55721(8) 0.0285(5) Uani 1 1 d . . .
C401 C 0.52509(15) 0.4315(3) 0.57447(12) 0.0407(8) Uani 1 1 d . A .
H40A H 0.5195 0.3986 0.5999 0.061 Uiso 1 1 calc R . .
H40B H 0.5458 0.4966 0.5776 0.061 Uiso 1 1 calc R . .
H40C H 0.5442 0.3821 0.5576 0.061 Uiso 1 1 calc R . .
C402 C 0.44212(16) 0.5357(3) 0.57697(13) 0.0433(9) Uani 1 1 d . A .
H40D H 0.408 0.5421 0.5638 0.065 Uiso 1 1 calc R . .
H40E H 0.4603 0.6043 0.5765 0.065 Uiso 1 1 calc R . .
H40F H 0.4364 0.5138 0.6039 0.065 Uiso 1 1 calc R . .
O50 O 0.32285(8) 0.49815(15) 0.50872(6) 0.0250(4) Uani 1 1 d . . .
C50 C 0.29696(11) 0.5677(2) 0.49181(8) 0.0238(5) Uani 1 1 d . A .
H50 H 0.3066 0.5836 0.4658 0.029 Uiso 1 1 calc R . .
N50 N 0.25687(9) 0.62190(17) 0.50687(7) 0.0213(4) Uani 1 1 d . . .
C501 C 0.23841(12) 0.6011(2) 0.54599(8) 0.0249(6) Uani 1 1 d . A .
H50A H 0.2136 0.5414 0.5456 0.037 Uiso 1 1 calc R . .
H50B H 0.2205 0.6643 0.5561 0.037 Uiso 1 1 calc R . .
H50C H 0.2686 0.5837 0.5626 0.037 Uiso 1 1 calc R . .
C502 C 0.22382(14) 0.6897(3) 0.48316(10) 0.0327(7) Uani 1 1 d . A .
H50D H 0.2346 0.6838 0.4559 0.049 Uiso 1 1 calc R . .
H50E H 0.2276 0.7634 0.4917 0.049 Uiso 1 1 calc R . .
H50F H 0.1868 0.6679 0.4858 0.049 Uiso 1 1 calc R . .
O60 O 0.20975(7) 0.38514(15) 0.50245(7) 0.0259(4) Uani 1 1 d . . .
C60 C 0.17431(11) 0.3171(2) 0.49999(11) 0.0303(6) Uani 1 1 d . A .
H60 H 0.1764 0.2591 0.5175 0.036 Uiso 1 1 calc R . .
N60 N 0.13379(10) 0.3171(3) 0.47539(8) 0.0332(6) Uani 1 1 d . . .
C601 C 0.12486(16) 0.3977(4) 0.44665(12) 0.0463(10) Uani 1 1 d . A .
H60A H 0.0905 0.4313 0.4513 0.069 Uiso 1 1 calc R . .
H60B H 0.1251 0.3655 0.4208 0.069 Uiso 1 1 calc R . .
H60C H 0.1528 0.4513 0.4483 0.069 Uiso 1 1 calc R . .
C602 C 0.09703(14) 0.2277(3) 0.47602(14) 0.0452(9) Uani 1 1 d . A .
H60D H 0.11 0.1736 0.4941 0.068 Uiso 1 1 calc R . .
H60E H 0.0943 0.1972 0.4499 0.068 Uiso 1 1 calc R . .
H60F H 0.0621 0.2523 0.4845 0.068 Uiso 1 1 calc R . .
C701 C 0.5367(4) 0.6687(12) 0.4446(5) 0.121(5) Uani 0.600(3) 1 d P A 1
H70A H 0.5512 0.6299 0.4224 0.182 Uiso 0.600(3) 1 calc PR A 1
H70B H 0.5627 0.669 0.4658 0.182 Uiso 0.600(3) 1 calc PR A 1
H70C H 0.5289 0.7418 0.4369 0.182 Uiso 0.600(3) 1 calc PR A 1
C702 C 0.4550(3) 0.5443(5) 0.4304(3) 0.112(3) Uani 0.600(3) 1 d P A 1
H70D H 0.4794 0.5173 0.4106 0.168 Uiso 0.600(3) 1 calc PR A 1
H70E H 0.4271 0.5861 0.4179 0.168 Uiso 0.600(3) 1 calc PR A 1
H70F H 0.439 0.4845 0.4443 0.168 Uiso 0.600(3) 1 calc PR A 1
N70 N 0.4848(3) 0.6133(6) 0.4587(2) 0.0607(18) Uani 0.600(3) 1 d P A 1
C70 C 0.4615(3) 0.6644(6) 0.4906(2) 0.057(2) Uani 0.600(3) 1 d P A 1
H70 H 0.4303 0.6319 0.5002 0.068 Uiso 0.600(3) 1 calc PR A 1
O70 O 0.47437(17) 0.7386(4) 0.50672(14) 0.0523(13) Uani 0.600(3) 1 d P A 1
O80 O 0.5761(3) 0.6113(8) 0.3757(3) 0.080(3) Uani 0.400(3) 1 d P A 2
C80 C 0.5299(4) 0.6157(9) 0.3878(3) 0.050(3) Uani 0.400(3) 1 d P A 2
H80 H 0.5092 0.6757 0.3809 0.061 Uiso 0.400(3) 1 calc PR A 2
N80 N 0.5084(2) 0.5430(5) 0.4091(2) 0.0323(16) Uani 0.400(3) 1 d P A 2
C801 C 0.5364(3) 0.4500(7) 0.4211(3) 0.039(2) Uani 0.400(3) 1 d P A 2
H80A H 0.5132 0.4056 0.4371 0.059 Uiso 0.400(3) 1 calc PR A 2
H80B H 0.5675 0.4708 0.4364 0.059 Uiso 0.400(3) 1 calc PR A 2
H80C H 0.5478 0.41 0.3982 0.059 Uiso 0.400(3) 1 calc PR A 2
C802 C 0.4550(3) 0.5443(5) 0.4304(3) 0.112(3) Uani 0.400(3) 1 d P A 2
H80D H 0.4503 0.4774 0.4445 0.168 Uiso 0.400(3) 1 calc PR A 2
H80E H 0.4263 0.5526 0.4115 0.168 Uiso 0.400(3) 1 calc PR A 2
H80F H 0.4542 0.6035 0.4488 0.168 Uiso 0.400(3) 1 calc PR A 2
O1 O 0.5454(3) 0.7458(8) 0.4743(3) 0.064(2) Uani 0.400(3) 1 d P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O51 2.095(2) . ?
Mn1 O11 2.1045(19) . ?
Mn1 O41 2.1089(19) . ?
Mn1 O81 2.1824(18) . ?
Mn1 S5 2.6450(7) . ?
Mn1 S1 2.7565(7) . ?
Mn2 O71 2.0903(19) . ?
Mn2 O21 2.1223(19) . ?
Mn2 O11 2.1368(19) . ?
Mn2 O81 2.2246(18) . ?
Mn2 S8 2.6720(8) . ?
Mn2 S2 2.6903(8) . ?
Ca1 O71 2.3789(19) . ?
Ca1 O61 2.4079(19) . ?
Ca1 O21 2.4174(19) . ?
Ca1 O31 2.4249(19) . ?
Ca1 O40 2.426(2) . ?
Ca1 O30 2.4635(19) . ?
Ca1 S7 2.9171(8) . ?
Ca1 S3 2.9400(8) . ?
Ca2 O31 2.3874(19) . ?
Ca2 O51 2.3908(19) . ?
Ca2 O61 2.4079(19) . ?
Ca2 O41 2.4747(19) . ?
Ca2 O50 2.478(2) . ?
Ca2 O60 2.4913(18) . ?
Ca2 S4 2.9300(8) . ?
Ca2 S6 2.9719(8) . ?
O11 C11 1.311(3) . ?
C11 C16 1.404(4) . ?
C11 C12 1.420(4) . ?
C12 C13 1.376(4) . ?
C12 S2 1.791(3) . ?
C13 C14 1.405(4) . ?
C13 H13 0.95 . ?
C14 C15 1.400(4) . ?
C14 C141 1.539(4) . ?
C141 C142 1.503(12) . ?
C141 C145 1.507(14) . ?
C141 C143 1.530(9) . ?
C141 C147 1.532(16) . ?
C141 C144 1.556(10) . ?
C141 C146 1.593(13) . ?
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 . ?
C145 H14J 0.98 . ?
C145 H14K 0.98 . ?
C145 H14L 0.98 . ?
C146 H14M 0.98 . ?
C146 H14N 0.98 . ?
C146 H14O 0.98 . ?
C147 H14P 0.98 . ?
C147 H14Q 0.98 . ?
C147 H14R 0.98 . ?
C15 C16 1.394(4) . ?
C15 H15 0.95 . ?
C16 S1 1.790(3) . ?
S1 C42 1.787(3) . ?
O21 C21 1.315(3) . ?
C21 C22 1.417(4) . ?
C21 C26 1.423(4) . ?
C22 C23 1.399(4) . ?
C22 S3 1.782(3) . ?
C23 C24 1.399(4) . ?
C23 H23 0.95 . ?
C24 C25 1.394(4) . ?
C24 C241 1.534(4) . ?
C241 C244 1.528(6) . ?
C241 C243 1.536(6) . ?
C241 C242 1.545(5) . ?
C242 H24A 0.98 . ?
C242 H24B 0.98 . ?
C242 H24C 0.98 . ?
C243 H24D 0.98 . ?
C243 H24E 0.98 . ?
C243 H24F 0.98 . ?
C244 H24G 0.98 . ?
C244 H24H 0.98 . ?
C244 H24I 0.98 . ?
C25 C26 1.392(4) . ?
C25 H25 0.95 . ?
C26 S2 1.782(3) . ?
O31 C31 1.302(3) . ?
C31 C36 1.426(3) . ?
C31 C32 1.436(4) . ?
C32 C33 1.385(4) . ?
C32 S4 1.774(3) . ?
C33 C34 1.383(4) . ?
C33 H33 0.95 . ?
C34 C35 1.409(4) . ?
C34 C341 1.547(4) . ?
C341 C344 1.504(5) . ?
C341 C343 1.543(5) . ?
C341 C342 1.549(5) . ?
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 1.393(4) . ?
C35 H35 0.95 . ?
C36 S3 1.780(3) . ?
O41 C41 1.306(3) . ?
C41 C42 1.413(4) . ?
C41 C46 1.423(4) . ?
C42 C43 1.407(4) . ?
C43 C44 1.394(4) . ?
C43 H43 0.95 . ?
C44 C45 1.412(4) . ?
C44 C441 1.531(4) . ?
C441 C444 1.516(6) . ?
C441 C442 1.535(5) . ?
C441 C443 1.536(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 1.398(4) . ?
C45 H45 0.95 . ?
C46 S4 1.778(3) . ?
O51 C51 1.313(3) . ?
C51 C56 1.418(4) . ?
C51 C52 1.423(4) . ?
C52 C53 1.390(4) . ?
C52 S6 1.780(3) . ?
C53 C54 1.404(4) . ?
C53 H53 0.95 . ?
C54 C55 1.378(4) . ?
C54 C541 1.538(4) . ?
C541 C542 1.469(9) . ?
C541 C547 1.491(11) . ?
C541 C543 1.508(7) . ?
C541 C544 1.534(9) . ?
C541 C545 1.558(12) . ?
C541 C546 1.580(13) . ?
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 . ?
C545 H54J 0.98 . ?
C545 H54K 0.98 . ?
C545 H54L 0.98 . ?
C546 H54M 0.98 . ?
C546 H54N 0.98 . ?
C546 H54O 0.98 . ?
C547 H54P 0.98 . ?
C547 H54Q 0.98 . ?
C547 H54R 0.98 . ?
C55 C56 1.406(4) . ?
C55 H55 0.95 . ?
C56 S5 1.775(3) . ?
S5 C82 1.773(3) . ?
O61 C61 1.315(3) . ?
C61 C66 1.427(3) . ?
C61 C62 1.432(3) . ?
C62 C63 1.396(4) . ?
C62 S7 1.784(3) . ?
C63 C64 1.384(4) . ?
C63 H63 0.95 . ?
C64 C65 1.413(4) . ?
C64 C641 1.537(4) . ?
C641 C643 1.523(6) . ?
C641 C644 1.543(6) . ?
C641 C642 1.566(6) . ?
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 1.385(4) . ?
C65 H65 0.95 . ?
C66 S6 1.772(3) . ?
O71 C71 1.302(3) . ?
C71 C76 1.415(4) . ?
C71 C72 1.426(4) . ?
C72 C73 1.400(4) . ?
C72 S8 1.785(3) . ?
C73 C74 1.389(4) . ?
C73 H73 0.95 . ?
C74 C75 1.404(4) . ?
C74 C741 1.536(4) . ?
C741 C745 1.405(8) . ?
C741 C746 1.442(14) . ?
C741 C744 1.463(7) . ?
C741 C743 1.498(8) . ?
C741 C747 1.637(10) . ?
C741 C742 1.685(7) . ?
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 1.399(4) . ?
C75 H75 0.95 . ?
C76 S7 1.777(3) . ?
O81 C81 1.306(3) . ?
C81 C86 1.414(4) . ?
C81 C82 1.428(3) . ?
C82 C83 1.400(4) . ?
C83 C84 1.402(4) . ?
C83 H83 0.95 . ?
C84 C85 1.401(4) . ?
C84 C841 1.521(4) . ?
C841 C842 1.531(5) . ?
C841 C844 1.541(4) . ?
C841 C843 1.547(4) . ?
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 . ?
C85 C86 1.388(4) . ?
C85 H85 0.95 . ?
C86 S8 1.790(3) . ?
O10 C10 1.226(7) . ?
C10 N10 1.299(5) . ?
C10 H10 0.95 . ?
N10 C102 1.434(6) . ?
N10 C101 1.451(4) . ?
C101 H10A 0.98 . ?
C101 H10B 0.98 . ?
C101 H10C 0.98 . ?
C102 H10D 0.98 . ?
C102 H10E 0.98 . ?
C102 H10F 0.98 . ?
O20 C20 1.236(8) . ?
C20 N20 1.331(5) . ?
C20 H20 0.95 . ?
N20 C202 1.422(5) . ?
N20 C201 1.443(5) . ?
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 1.215(4) . ?
C30 N30 1.370(5) . ?
C30 H30 0.95 . ?
N30 C301 1.439(6) . ?
N30 C302 1.441(6) . ?
C301 H30A 0.98 . ?
C301 H30B 0.98 . ?
C301 H30C 0.98 . ?
C302 H30D 0.98 . ?
C302 H30E 0.98 . ?
C302 H30F 0.98 . ?
O40 C40 1.245(4) . ?
C40 N40 1.318(4) . ?
C40 H40 0.95 . ?
N40 C401 1.451(4) . ?
N40 C402 1.455(4) . ?
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 1.240(3) . ?
C50 N50 1.328(4) . ?
C50 H50 0.95 . ?
N50 C502 1.448(4) . ?
N50 C501 1.451(4) . ?
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 1.244(3) . ?
C60 N60 1.330(4) . ?
C60 H60 0.95 . ?
N60 C601 1.437(5) . ?
N60 C602 1.462(5) . ?
C601 H60A 0.98 . ?
C601 H60B 0.98 . ?
C601 H60C 0.98 . ?
C602 H60D 0.98 . ?
C602 H60E 0.98 . ?
C602 H60F 0.98 . ?
C701 N70 1.565(15) . ?
C701 H70A 0.98 . ?
C701 H70B 0.98 . ?
C701 H70C 0.98 . ?
C702 N70 1.510(9) . ?
C702 H70D 0.98 . ?
C702 H70E 0.98 . ?
C702 H70F 0.98 . ?
N70 C70 1.404(10) . ?
C70 O70 1.136(9) . ?
C70 H70 0.95 . ?
O80 C80 1.242(13) . ?
C80 N80 1.294(11) . ?
C80 H80 0.95 . ?
N80 C801 1.433(11) . ?
C801 H80A 0.98 . ?
C801 H80B 0.98 . ?
C801 H80C 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O51 Mn1 O11 146.41(8) . . ?
O51 Mn1 O41 78.25(7) . . ?
O11 Mn1 O41 96.74(8) . . ?
O51 Mn1 O81 87.65(8) . . ?
O11 Mn1 O81 72.73(7) . . ?
O41 Mn1 O81 135.65(7) . . ?
O51 Mn1 S5 78.69(5) . . ?
O11 Mn1 S5 120.69(6) . . ?
O41 Mn1 S5 138.93(6) . . ?
O81 Mn1 S5 76.33(5) . . ?
O51 Mn1 S1 133.72(6) . . ?
O11 Mn1 S1 74.93(5) . . ?
O41 Mn1 S1 76.25(5) . . ?
O81 Mn1 S1 136.45(6) . . ?
S5 Mn1 S1 96.45(2) . . ?
O71 Mn2 O21 77.52(7) . . ?
O71 Mn2 O11 142.35(8) . . ?
O21 Mn2 O11 94.02(8) . . ?
O71 Mn2 O81 86.04(7) . . ?
O21 Mn2 O81 129.76(7) . . ?
O11 Mn2 O81 71.29(7) . . ?
O71 Mn2 S8 78.72(5) . . ?
O21 Mn2 S8 143.72(6) . . ?
O11 Mn2 S8 121.22(6) . . ?
O81 Mn2 S8 74.92(5) . . ?
O71 Mn2 S2 135.66(6) . . ?
O21 Mn2 S2 77.47(5) . . ?
O11 Mn2 S2 75.37(5) . . ?
O81 Mn2 S2 137.53(5) . . ?
S8 Mn2 S2 101.76(2) . . ?
O71 Ca1 O61 87.35(7) . . ?
O71 Ca1 O21 66.72(6) . . ?
O61 Ca1 O21 122.46(7) . . ?
O71 Ca1 O31 126.70(7) . . ?
O61 Ca1 O31 74.22(6) . . ?
O21 Ca1 O31 81.88(7) . . ?
O71 Ca1 O40 146.14(7) . . ?
O61 Ca1 O40 84.35(7) . . ?
O21 Ca1 O40 143.07(7) . . ?
O31 Ca1 O40 82.20(7) . . ?
O71 Ca1 O30 81.55(7) . . ?
O61 Ca1 O30 143.63(7) . . ?
O21 Ca1 O30 84.41(7) . . ?
O31 Ca1 O30 138.65(7) . . ?
O40 Ca1 O30 85.94(7) . . ?
O71 Ca1 S7 68.26(5) . . ?
O61 Ca1 S7 70.03(5) . . ?
O21 Ca1 S7 132.12(5) . . ?
O31 Ca1 S7 140.45(5) . . ?
O40 Ca1 S7 78.06(5) . . ?
O30 Ca1 S7 73.69(5) . . ?
O71 Ca1 S3 127.63(5) . . ?
O61 Ca1 S3 140.11(5) . . ?
O21 Ca1 S3 67.89(5) . . ?
O31 Ca1 S3 69.32(5) . . ?
O40 Ca1 S3 75.34(5) . . ?
O30 Ca1 S3 69.37(5) . . ?
S7 Ca1 S3 135.43(2) . . ?
O31 Ca2 O51 123.32(7) . . ?
O31 Ca2 O61 74.90(6) . . ?
O51 Ca2 O61 83.94(7) . . ?
O31 Ca2 O41 80.26(7) . . ?
O51 Ca2 O41 66.05(6) . . ?
O61 Ca2 O41 119.91(7) . . ?
O31 Ca2 O50 94.26(7) . . ?
O51 Ca2 O50 140.00(7) . . ?
O61 Ca2 O50 94.47(7) . . ?
O41 Ca2 O50 141.66(7) . . ?
O31 Ca2 O60 144.49(7) . . ?
O51 Ca2 O60 76.11(7) . . ?
O61 Ca2 O60 140.20(7) . . ?
O41 Ca2 O60 82.74(7) . . ?
O50 Ca2 O60 80.27(6) . . ?
O31 Ca2 S4 69.50(5) . . ?
O51 Ca2 S4 127.12(5) . . ?
O61 Ca2 S4 141.92(5) . . ?
O41 Ca2 S4 67.01(5) . . ?
O50 Ca2 S4 75.49(5) . . ?
O60 Ca2 S4 75.20(6) . . ?
O31 Ca2 S6 140.63(5) . . ?
O51 Ca2 S6 67.36(5) . . ?
O61 Ca2 S6 68.56(5) . . ?
O41 Ca2 S6 130.93(5) . . ?
O50 Ca2 S6 74.88(5) . . ?
O60 Ca2 S6 72.02(6) . . ?
S4 Ca2 S6 138.72(2) . . ?
C11 O11 Mn1 128.67(16) . . ?
C11 O11 Mn2 127.90(16) . . ?
Mn1 O11 Mn2 102.71(8) . . ?
O11 C11 C16 122.1(2) . . ?
O11 C11 C12 121.7(2) . . ?
C16 C11 C12 116.2(2) . . ?
C13 C12 C11 121.9(2) . . ?
C13 C12 S2 120.1(2) . . ?
C11 C12 S2 117.91(19) . . ?
C12 C13 C14 121.7(2) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 116.8(2) . . ?
C15 C14 C141 120.7(2) . . ?
C13 C14 C141 122.4(2) . . ?
C142 C141 C143 110.8(9) . . ?
C145 C141 C147 107.8(13) . . ?
C142 C141 C14 111.4(7) . . ?
C145 C141 C14 115.0(10) . . ?
C143 C141 C14 113.3(5) . . ?
C147 C141 C14 110.5(11) . . ?
C142 C141 C144 111.0(8) . . ?
C143 C141 C144 102.5(7) . . ?
C14 C141 C144 107.4(4) . . ?
C145 C141 C146 107.3(10) . . ?
C147 C141 C146 111.0(13) . . ?
C14 C141 C146 105.2(6) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
C141 C145 H14J 109.5 . . ?
C141 C145 H14K 109.5 . . ?
H14J C145 H14K 109.5 . . ?
C141 C145 H14L 109.5 . . ?
H14J C145 H14L 109.5 . . ?
H14K C145 H14L 109.5 . . ?
C141 C146 H14M 109.5 . . ?
C141 C146 H14N 109.5 . . ?
H14M C146 H14N 109.5 . . ?
C141 C146 H14O 109.5 . . ?
H14M C146 H14O 109.5 . . ?
H14N C146 H14O 109.5 . . ?
C141 C147 H14P 109.5 . . ?
C141 C147 H14Q 109.5 . . ?
H14P C147 H14Q 109.5 . . ?
C141 C147 H14R 109.5 . . ?
H14P C147 H14R 109.5 . . ?
H14Q C147 H14R 109.5 . . ?
C16 C15 C14 121.7(2) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C11 121.6(2) . . ?
C15 C16 S1 119.5(2) . . ?
C11 C16 S1 118.92(19) . . ?
C42 S1 C16 101.46(12) . . ?
C42 S1 Mn1 93.79(9) . . ?
C16 S1 Mn1 94.81(9) . . ?
C21 O21 Mn2 124.52(17) . . ?
C21 O21 Ca1 127.81(16) . . ?
Mn2 O21 Ca1 102.25(7) . . ?
O21 C21 C22 122.0(2) . . ?
O21 C21 C26 122.7(2) . . ?
C22 C21 C26 115.3(2) . . ?
C23 C22 C21 121.4(2) . . ?
C23 C22 S3 119.0(2) . . ?
C21 C22 S3 119.52(19) . . ?
C22 C23 C24 122.9(3) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C25 C24 C23 115.9(2) . . ?
C25 C24 C241 120.2(3) . . ?
C23 C24 C241 123.9(3) . . ?
C244 C241 C24 109.4(3) . . ?
C244 C241 C243 109.8(3) . . ?
C24 C241 C243 109.6(3) . . ?
C244 C241 C242 108.2(3) . . ?
C24 C241 C242 111.5(3) . . ?
C243 C241 C242 108.4(3) . . ?
C241 C242 H24A 109.5 . . ?
C241 C242 H24B 109.5 . . ?
H24A C242 H24B 109.5 . . ?
C241 C242 H24C 109.5 . . ?
H24A C242 H24C 109.5 . . ?
H24B C242 H24C 109.5 . . ?
C241 C243 H24D 109.5 . . ?
C241 C243 H24E 109.5 . . ?
H24D C243 H24E 109.5 . . ?
C241 C243 H24F 109.5 . . ?
H24D C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
C241 C244 H24G 109.5 . . ?
C241 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C241 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C26 C25 C24 122.6(3) . . ?
C26 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C25 C26 C21 122.0(2) . . ?
C25 C26 S2 118.5(2) . . ?
C21 C26 S2 119.49(19) . . ?
C26 S2 C12 101.34(12) . . ?
C26 S2 Mn2 94.47(9) . . ?
C12 S2 Mn2 96.84(9) . . ?
C31 O31 Ca2 128.83(16) . . ?
C31 O31 Ca1 127.88(16) . . ?
Ca2 O31 Ca1 103.26(7) . . ?
O31 C31 C36 123.8(2) . . ?
O31 C31 C32 122.9(2) . . ?
C36 C31 C32 113.2(2) . . ?
C33 C32 C31 122.1(2) . . ?
C33 C32 S4 117.9(2) . . ?
C31 C32 S4 119.95(19) . . ?
C34 C33 C32 123.7(2) . . ?
C34 C33 H33 118.2 . . ?
C32 C33 H33 118.2 . . ?
C33 C34 C35 115.6(2) . . ?
C33 C34 C341 122.4(3) . . ?
C35 C34 C341 121.9(3) . . ?
C344 C341 C343 109.0(3) . . ?
C344 C341 C34 112.1(3) . . ?
C343 C341 C34 110.0(3) . . ?
C344 C341 C342 109.6(3) . . ?
C343 C341 C342 108.5(3) . . ?
C34 C341 C342 107.6(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 121.8(2) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 C36 C31 123.1(2) . . ?
C35 C36 S3 116.65(19) . . ?
C31 C36 S3 120.12(19) . . ?
C36 S3 C22 104.31(12) . . ?
C36 S3 Ca1 98.65(8) . . ?
C22 S3 Ca1 98.50(9) . . ?
C41 O41 Mn1 126.75(17) . . ?
C41 O41 Ca2 128.14(17) . . ?
Mn1 O41 Ca2 101.32(7) . . ?
O41 C41 C42 123.2(2) . . ?
O41 C41 C46 121.8(2) . . ?
C42 C41 C46 114.9(2) . . ?
C43 C42 C41 122.6(3) . . ?
C43 C42 S1 117.8(2) . . ?
C41 C42 S1 119.6(2) . . ?
C44 C43 C42 121.7(3) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 C45 116.6(2) . . ?
C43 C44 C441 123.4(3) . . ?
C45 C44 C441 119.9(3) . . ?
C444 C441 C44 111.8(3) . . ?
C444 C441 C442 109.3(4) . . ?
C44 C441 C442 107.8(3) . . ?
C444 C441 C443 108.9(4) . . ?
C44 C441 C443 110.8(3) . . ?
C442 C441 C443 108.1(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 121.8(3) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C45 C46 C41 122.3(2) . . ?
C45 C46 S4 118.6(2) . . ?
C41 C46 S4 119.02(19) . . ?
C32 S4 C46 102.93(12) . . ?
C32 S4 Ca2 98.37(9) . . ?
C46 S4 Ca2 100.48(9) . . ?
C51 O51 Mn1 123.96(17) . . ?
C51 O51 Ca2 131.48(16) . . ?
Mn1 O51 Ca2 104.56(8) . . ?
O51 C51 C56 122.6(2) . . ?
O51 C51 C52 122.3(2) . . ?
C56 C51 C52 115.1(2) . . ?
C53 C52 C51 121.8(2) . . ?
C53 C52 S6 119.5(2) . . ?
C51 C52 S6 118.67(19) . . ?
C52 C53 C54 122.3(3) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 H53 118.9 . . ?
C55 C54 C53 116.6(2) . . ?
C55 C54 C541 121.6(2) . . ?
C53 C54 C541 121.8(3) . . ?
C542 C541 C543 107.1(5) . . ?
C542 C541 C544 110.3(5) . . ?
C543 C541 C544 108.4(5) . . ?
C542 C541 C54 107.7(4) . . ?
C547 C541 C54 113.7(5) . . ?
C543 C541 C54 115.0(3) . . ?
C544 C541 C54 108.3(4) . . ?
C547 C541 C545 109.4(7) . . ?
C54 C541 C545 107.0(5) . . ?
C547 C541 C546 113.8(7) . . ?
C54 C541 C546 109.8(5) . . ?
C545 C541 C546 102.4(7) . . ?
C541 C542 H54A 109.5 . . ?
C541 C542 H54B 109.5 . . ?
C541 C542 H54C 109.5 . . ?
C541 C543 H54D 109.5 . . ?
C541 C543 H54E 109.5 . . ?
C541 C543 H54F 109.5 . . ?
C541 C544 H54G 109.5 . . ?
C541 C544 H54H 109.5 . . ?
C541 C544 H54I 109.5 . . ?
C541 C545 H54J 109.5 . . ?
C541 C545 H54K 109.5 . . ?
H54J C545 H54K 109.5 . . ?
C541 C545 H54L 109.5 . . ?
H54J C545 H54L 109.5 . . ?
H54K C545 H54L 109.5 . . ?
C541 C546 H54M 109.5 . . ?
C541 C546 H54N 109.5 . . ?
H54M C546 H54N 109.5 . . ?
C541 C546 H54O 109.5 . . ?
H54M C546 H54O 109.5 . . ?
H54N C546 H54O 109.5 . . ?
C541 C547 H54P 109.5 . . ?
C541 C547 H54Q 109.5 . . ?
H54P C547 H54Q 109.5 . . ?
C541 C547 H54R 109.5 . . ?
H54P C547 H54R 109.5 . . ?
H54Q C547 H54R 109.5 . . ?
C54 C55 C56 122.4(2) . . ?
C54 C55 H55 118.8 . . ?
C56 C55 H55 118.8 . . ?
C55 C56 C51 121.8(2) . . ?
C55 C56 S5 118.6(2) . . ?
C51 C56 S5 119.65(19) . . ?
C82 S5 C56 102.39(12) . . ?
C82 S5 Mn1 94.88(9) . . ?
C56 S5 Mn1 94.48(9) . . ?
C61 O61 Ca1 127.45(15) . . ?
C61 O61 Ca2 129.19(15) . . ?
Ca1 O61 Ca2 103.16(7) . . ?
O61 C61 C66 123.0(2) . . ?
O61 C61 C62 123.6(2) . . ?
C66 C61 C62 113.5(2) . . ?
C63 C62 C61 122.7(2) . . ?
C63 C62 S7 117.3(2) . . ?
C61 C62 S7 119.95(19) . . ?
C64 C63 C62 122.9(3) . . ?
C64 C63 H63 118.6 . . ?
C62 C63 H63 118.6 . . ?
C63 C64 C65 115.3(3) . . ?
C63 C64 C641 124.3(3) . . ?
C65 C64 C641 120.3(3) . . ?
C643 C641 C64 111.5(3) . . ?
C643 C641 C644 107.4(4) . . ?
C64 C641 C644 111.6(3) . . ?
C643 C641 C642 110.6(4) . . ?
C64 C641 C642 109.0(3) . . ?
C644 C641 C642 106.7(4) . . ?
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 122.9(3) . . ?
C66 C65 H65 118.6 . . ?
C64 C65 H65 118.6 . . ?
C65 C66 C61 122.6(2) . . ?
C65 C66 S6 117.2(2) . . ?
C61 C66 S6 120.18(19) . . ?
C66 S6 C52 101.84(12) . . ?
C66 S6 Ca2 98.43(9) . . ?
C52 S6 Ca2 99.56(9) . . ?
C71 O71 Mn2 124.58(17) . . ?
C71 O71 Ca1 130.88(17) . . ?
Mn2 O71 Ca1 104.54(7) . . ?
O71 C71 C76 121.8(2) . . ?
O71 C71 C72 123.1(2) . . ?
C76 C71 C72 115.1(2) . . ?
C73 C72 C71 122.0(2) . . ?
C73 C72 S8 118.4(2) . . ?
C71 C72 S8 119.59(19) . . ?
C74 C73 C72 122.1(3) . . ?
C74 C73 H73 119 . . ?
C72 C73 H73 119 . . ?
C73 C74 C75 116.8(2) . . ?
C73 C74 C741 121.8(3) . . ?
C75 C74 C741 121.3(3) . . ?
C745 C741 C746 116.8(7) . . ?
C744 C741 C743 114.2(5) . . ?
C745 C741 C74 110.4(4) . . ?
C746 C741 C74 111.8(5) . . ?
C744 C741 C74 115.3(3) . . ?
C743 C741 C74 112.6(4) . . ?
C745 C741 C747 105.5(7) . . ?
C746 C741 C747 106.0(7) . . ?
C74 C741 C747 105.3(4) . . ?
C744 C741 C742 103.4(5) . . ?
C743 C741 C742 104.6(4) . . ?
C74 C741 C742 105.2(3) . . ?
C741 C742 H74A 109.5 . . ?
C741 C742 H74B 109.5 . . ?
C741 C742 H74C 109.5 . . ?
C741 C743 H74D 109.5 . . ?
C741 C743 H74E 109.5 . . ?
C741 C743 H74F 109.5 . . ?
C741 C744 H74G 109.5 . . ?
C741 C744 H74H 109.5 . . ?
C741 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 109.5 . . ?
H74P C747 H74Q 109.5 . . ?
C741 C747 H74R 109.5 . . ?
H74P C747 H74R 109.5 . . ?
H74Q C747 H74R 109.5 . . ?
C76 C75 C74 122.0(3) . . ?
C76 C75 H75 119 . . ?
C74 C75 H75 119 . . ?
C75 C76 C71 122.1(2) . . ?
C75 C76 S7 118.7(2) . . ?
C71 C76 S7 119.28(19) . . ?
C76 S7 C62 101.61(13) . . ?
C76 S7 Ca1 99.43(9) . . ?
C62 S7 Ca1 98.72(9) . . ?
C81 O81 Mn1 120.82(16) . . ?
C81 O81 Mn2 119.73(16) . . ?
Mn1 O81 Mn2 97.47(7) . . ?
O81 C81 C86 123.5(2) . . ?
O81 C81 C82 121.2(2) . . ?
C86 C81 C82 115.3(2) . . ?
C83 C82 C81 121.3(2) . . ?
C83 C82 S5 119.3(2) . . ?
C81 C82 S5 119.29(19) . . ?
C82 C83 C84 122.4(2) . . ?
C82 C83 H83 118.8 . . ?
C84 C83 H83 118.8 . . ?
C85 C84 C83 116.4(2) . . ?
C85 C84 C841 123.5(2) . . ?
C83 C84 C841 120.0(2) . . ?
C84 C841 C842 108.5(2) . . ?
C84 C841 C844 112.1(2) . . ?
C842 C841 C844 107.6(3) . . ?
C84 C841 C843 110.4(2) . . ?
C842 C841 C843 110.0(3) . . ?
C844 C841 C843 108.2(3) . . ?
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 . . ?
C86 C85 C84 121.9(2) . . ?
C86 C85 H85 119 . . ?
C84 C85 H85 119 . . ?
C85 C86 C81 122.7(2) . . ?
C85 C86 S8 119.8(2) . . ?
C81 C86 S8 117.18(18) . . ?
C72 S8 C86 103.90(12) . . ?
C72 S8 Mn2 93.84(9) . . ?
C86 S8 Mn2 96.19(9) . . ?
O10 C10 N10 125.8(6) . . ?
O10 C10 H10 117.1 . . ?
N10 C10 H10 117.1 . . ?
C10 N10 C102 119.8(5) . . ?
C10 N10 C101 123.0(4) . . ?
C102 N10 C101 114.7(4) . . ?
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 . . ?
H10D C102 H10E 109.5 . . ?
N10 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
O20 C20 N20 125.8(7) . . ?
O20 C20 H20 117.1 . . ?
N20 C20 H20 117.1 . . ?
C20 N20 C202 118.1(5) . . ?
C20 N20 C201 124.4(4) . . ?
C202 N20 C201 117.3(3) . . ?
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 127.1(2) . . ?
O30 C30 N30 124.4(4) . . ?
O30 C30 H30 117.8 . . ?
N30 C30 H30 117.8 . . ?
C30 N30 C301 119.3(4) . . ?
C30 N30 C302 119.0(4) . . ?
C301 N30 C302 121.0(4) . . ?
N30 C301 H30A 109.5 . . ?
N30 C301 H30B 109.5 . . ?
H30A C301 H30B 109.5 . . ?
N30 C301 H30C 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
N30 C302 H30D 109.5 . . ?
N30 C302 H30E 109.5 . . ?
H30D C302 H30E 109.5 . . ?
N30 C302 H30F 109.5 . . ?
H30D C302 H30F 109.5 . . ?
H30E C302 H30F 109.5 . . ?
C40 O40 Ca1 116.61(17) . . ?
O40 C40 N40 125.1(3) . . ?
O40 C40 H40 117.4 . . ?
N40 C40 H40 117.4 . . ?
C40 N40 C401 121.4(3) . . ?
C40 N40 C402 121.2(3) . . ?
C401 N40 C402 117.0(3) . . ?
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 123.07(18) . . ?
O50 C50 N50 125.7(3) . . ?
O50 C50 H50 117.2 . . ?
N50 C50 H50 117.2 . . ?
C50 N50 C502 121.6(3) . . ?
C50 N50 C501 121.1(2) . . ?
C502 N50 C501 116.4(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 113.09(17) . . ?
O60 C60 N60 126.8(3) . . ?
O60 C60 H60 116.6 . . ?
N60 C60 H60 116.6 . . ?
C60 N60 C601 124.1(3) . . ?
C60 N60 C602 118.7(3) . . ?
C601 N60 C602 117.1(3) . . ?
N60 C601 H60A 109.5 . . ?
N60 C601 H60B 109.5 . . ?
H60A C601 H60B 109.5 . . ?
N60 C601 H60C 109.5 . . ?
H60A C601 H60C 109.5 . . ?
H60B C601 H60C 109.5 . . ?
N60 C602 H60D 109.5 . . ?
N60 C602 H60E 109.5 . . ?
H60D C602 H60E 109.5 . . ?
N60 C602 H60F 109.5 . . ?
H60D C602 H60F 109.5 . . ?
H60E C602 H60F 109.5 . . ?
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 . . ?
C70 N70 C702 124.1(7) . . ?
C70 N70 C701 112.9(8) . . ?
C702 N70 C701 118.5(8) . . ?
O70 C70 N70 129.9(8) . . ?
O70 C70 H70 115 . . ?
N70 C70 H70 115.1 . . ?
O80 C80 N80 123.6(10) . . ?
O80 C80 H80 118.2 . . ?
N80 C80 H80 118.2 . . ?
C80 N80 C801 122.4(8) . . ?
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 . . ?

#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gk288

_database_code_depnum_ccdc_archive 'CCDC 983283'
_audit_update_record             
;
2014-10-28 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;


_audit_creation_date             2014-01-21T09:25:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C98 H130 Ca2 Mn2 N6 O14 S8'
_chemical_formula_moiety         'C92 H116 Ca2 Mn2 N4 O12 S8, 2(C3 H7 N O)'
_chemical_formula_weight         2062.6

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-p 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.5399(16)
_cell_length_b                   17.1006(16)
_cell_length_c                   22.1927(19)
_cell_angle_alpha                72.088(8)
_cell_angle_beta                 82.292(8)
_cell_angle_gamma                85.576(8)
_cell_volume                     5914.5(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8156
_cell_measurement_theta_min      2.8853
_cell_measurement_theta_max      67.2287

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2180
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.0908
1 0 1 0.0526
-1 0 0 0.07
1 0 0 0.0936
0 0 1 0.0482
0 0 -1 0.1426
0 1 1 0.0481
0 1 0 0.0616
0 1 -1 0.0986
0 -1 0 0.0539
0 -1 -1 0.1274

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.252
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
  CrysAlisPro, Oxford Diffraction Ltd.,
Analytical numeric absorption correction using a multifaceted crystal

;
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_T_max  0.669

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      0.0755683297
_diffrn_orient_matrix_ub_12      -0.0528857588
_diffrn_orient_matrix_ub_13      0.0238255082
_diffrn_orient_matrix_ub_21      0.0436171037
_diffrn_orient_matrix_ub_22      0.0785445013
_diffrn_orient_matrix_ub_23      -0.0047201696
_diffrn_orient_matrix_ub_31      -0.0347495594
_diffrn_orient_matrix_ub_32      -0.0069892206
_diffrn_orient_matrix_ub_33      0.0693645925
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_number            60835
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         67.58
_diffrn_reflns_theta_full        67
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.978
_reflns_number_total             20874
_reflns_number_gt                10724
_reflns_threshold_expression     I>2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_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_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_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'



#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.


Tertiary butyl groups 14n and 74n and the solvent dmf 30n were all modelled
 as being disordered over two sets of sites with occupancies constrained 
to 0.5 for the tert-butyl groups and refined to  0.666(12) and its 
complement for the two components of the dmf molecule. The geometries of
 the disordered groups were refined with restrained geometries. Since
 attempts to model the solvent were not successful, the program 
Platon/Squeeze was used to effectively eliminate this electron density.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1789P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         20874
_refine_ls_number_parameters     1249
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.0976
_refine_ls_wR_factor_ref         0.2758
_refine_ls_wR_factor_gt          0.2536
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_restrained_S_all      0.928
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.799
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.122

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.77142(8) 0.40462(7) 0.22722(5) 0.0460(3) Uani 1 1 d . A .
Mn2 Mn 0.65878(7) 0.32033(6) 0.15323(5) 0.0442(3) Uani 1 1 d . A .
Ca1 Ca 0.56568(9) 0.18825(8) 0.29628(6) 0.0440(4) Uani 1 1 d . A .
Ca2 Ca 0.69277(9) 0.28484(8) 0.38178(6) 0.0461(4) Uani 1 1 d . A .
O11 O 0.6692(3) 0.4349(3) 0.1729(2) 0.0509(12) Uani 1 1 d . . .
C11 C 0.6555(4) 0.5073(4) 0.1320(3) 0.0442(16) Uani 1 1 d . . .
C12 C 0.6082(5) 0.5175(4) 0.0816(3) 0.0472(17) Uani 1 1 d . . .
C13 C 0.5956(5) 0.5931(5) 0.0380(3) 0.0546(19) Uani 1 1 d . . .
H13 H 0.5633 0.5967 0.0048 0.066 Uiso 1 1 calc R . .
C14 C 0.6283(6) 0.6647(5) 0.0407(4) 0.066(2) Uani 1 1 d . A .
C141 C 0.6176(7) 0.7468(5) -0.0090(4) 0.083(3) Uani 1 1 d D . .
C142 C 0.5586(18) 0.7553(15) -0.0542(12) 0.110(8) Uani 0.5 1 d PDU A 1
H14A H 0.5584 0.8117 -0.0832 0.164 Uiso 0.5 1 calc PR A 1
H14B H 0.5041 0.7434 -0.031 0.164 Uiso 0.5 1 calc PR A 1
H14C H 0.5739 0.7167 -0.0789 0.164 Uiso 0.5 1 calc PR A 1
C143 C 0.5829(15) 0.8136(12) 0.0251(11) 0.087(6) Uani 0.5 1 d PDU A 1
H14D H 0.6178 0.8136 0.0575 0.13 Uiso 0.5 1 calc PR A 1
H14E H 0.5272 0.8004 0.0455 0.13 Uiso 0.5 1 calc PR A 1
H14F H 0.5822 0.8681 -0.0066 0.13 Uiso 0.5 1 calc PR A 1
C144 C 0.7010(13) 0.7777(18) -0.0424(13) 0.133(10) Uani 0.5 1 d PDU A 1
H14G H 0.7383 0.7724 -0.0104 0.199 Uiso 0.5 1 calc PR A 1
H14H H 0.6953 0.8356 -0.0675 0.199 Uiso 0.5 1 calc PR A 1
H14I H 0.723 0.745 -0.0706 0.199 Uiso 0.5 1 calc PR A 1
C145 C 0.5247(11) 0.7590(14) -0.0144(11) 0.098(7) Uani 0.5 1 d PDU A 2
H14J H 0.5052 0.7119 -0.024 0.147 Uiso 0.5 1 calc PR A 2
H14K H 0.5144 0.8095 -0.0486 0.147 Uiso 0.5 1 calc PR A 2
H14L H 0.4957 0.7633 0.0261 0.147 Uiso 0.5 1 calc PR A 2
C146 C 0.6421(18) 0.8194(11) 0.0064(11) 0.094(7) Uani 0.5 1 d PDU A 2
H14M H 0.6323 0.8693 -0.0286 0.141 Uiso 0.5 1 calc PR A 2
H14N H 0.7002 0.8135 0.012 0.141 Uiso 0.5 1 calc PR A 2
H14O H 0.6099 0.8235 0.0458 0.141 Uiso 0.5 1 calc PR A 2
C147 C 0.6590(14) 0.7396(12) -0.0740(7) 0.085(6) Uani 0.5 1 d PDU A 2
H14P H 0.639 0.6916 -0.082 0.127 Uiso 0.5 1 calc PR A 2
H14Q H 0.7183 0.7333 -0.0733 0.127 Uiso 0.5 1 calc PR A 2
H14R H 0.646 0.7894 -0.108 0.127 Uiso 0.5 1 calc PR A 2
C15 C 0.6762(5) 0.6548(4) 0.0907(3) 0.057(2) Uani 1 1 d . . .
H15 H 0.7002 0.7017 0.0942 0.069 Uiso 1 1 calc R A .
C16 C 0.6895(5) 0.5792(4) 0.1348(3) 0.0479(18) Uani 1 1 d . A .
S1 S 0.75551(12) 0.57002(10) 0.19426(7) 0.0479(4) Uani 1 1 d . . .
O21 O 0.5446(3) 0.3069(3) 0.2083(2) 0.0451(11) Uani 1 1 d . . .
C21 C 0.4798(4) 0.3493(4) 0.1924(3) 0.0389(16) Uani 1 1 d . . .
C22 C 0.4039(5) 0.3411(4) 0.2324(3) 0.0455(17) Uani 1 1 d . . .
C23 C 0.3352(5) 0.3868(5) 0.2150(3) 0.0507(19) Uani 1 1 d . . .
H23 H 0.2866 0.3767 0.2439 0.061 Uiso 1 1 calc R . .
C24 C 0.3332(5) 0.4507(5) 0.1540(3) 0.0532(19) Uani 1 1 d . . .
C241 C 0.2552(5) 0.4987(5) 0.1347(4) 0.060(2) Uani 1 1 d . . .
C242 C 0.1894(10) 0.4970(11) 0.1888(6) 0.156(7) Uani 1 1 d . . .
H24A H 0.1374 0.5165 0.1718 0.233 Uiso 1 1 calc R . .
H24B H 0.2035 0.5329 0.2125 0.233 Uiso 1 1 calc R . .
H24C H 0.1845 0.4407 0.2174 0.233 Uiso 1 1 calc R . .
C243 C 0.2701(9) 0.5893(9) 0.1010(9) 0.165(8) Uani 1 1 d . . .
H24D H 0.2934 0.5963 0.0568 0.247 Uiso 1 1 calc R . .
H24E H 0.3082 0.6088 0.123 0.247 Uiso 1 1 calc R . .
H24F H 0.2183 0.6211 0.1016 0.247 Uiso 1 1 calc R . .
C244 C 0.2198(11) 0.4636(14) 0.0893(10) 0.210(11) Uani 1 1 d . . .
H24G H 0.2486 0.485 0.0464 0.315 Uiso 1 1 calc R . .
H24H H 0.1617 0.4796 0.0886 0.315 Uiso 1 1 calc R . .
H24I H 0.2263 0.4035 0.1037 0.315 Uiso 1 1 calc R . .
C25 C 0.4069(5) 0.4572(4) 0.1146(3) 0.0494(19) Uani 1 1 d . . .
H25 H 0.4088 0.496 0.0733 0.059 Uiso 1 1 calc R . .
C26 C 0.4764(4) 0.4120(4) 0.1308(3) 0.0426(16) Uani 1 1 d . . .
S2 S 0.56611(12) 0.42770(10) 0.07420(7) 0.0464(4) Uani 1 1 d . . .
O31 O 0.5565(3) 0.2877(3) 0.3578(2) 0.0463(11) Uani 1 1 d . . .
C31 C 0.4924(4) 0.3286(4) 0.3749(3) 0.0407(15) Uani 1 1 d . . .
C32 C 0.4943(5) 0.3837(4) 0.4124(3) 0.0499(19) Uani 1 1 d . A .
C33 C 0.4247(5) 0.4226(4) 0.4347(3) 0.0527(19) Uani 1 1 d . . .
H33 H 0.4306 0.4564 0.4606 0.063 Uiso 1 1 calc R . .
C34 C 0.3480(5) 0.4143(5) 0.4206(3) 0.0546(19) Uani 1 1 d . . .
C341 C 0.2717(5) 0.4569(5) 0.4471(4) 0.065(2) Uani 1 1 d . . .
C342 C 0.2854(7) 0.5434(6) 0.4416(5) 0.090(3) Uani 1 1 d . . .
H34A H 0.3049 0.5728 0.3973 0.135 Uiso 1 1 calc R . .
H34B H 0.3263 0.545 0.4692 0.135 Uiso 1 1 calc R . .
H34C H 0.234 0.5695 0.4546 0.135 Uiso 1 1 calc R . .
C343 C 0.1972(7) 0.4503(10) 0.4180(7) 0.128(6) Uani 1 1 d . . .
H34D H 0.1492 0.4698 0.4411 0.192 Uiso 1 1 calc R . .
H34E H 0.191 0.3928 0.4206 0.192 Uiso 1 1 calc R . .
H34F H 0.2026 0.4841 0.3732 0.192 Uiso 1 1 calc R . .
C344 C 0.2567(8) 0.4118(7) 0.5227(5) 0.101(4) Uani 1 1 d . . .
H34G H 0.2085 0.437 0.5412 0.151 Uiso 1 1 calc R . .
H34H H 0.3045 0.4176 0.5425 0.151 Uiso 1 1 calc R . .
H34I H 0.248 0.3533 0.5304 0.151 Uiso 1 1 calc R . .
C35 C 0.3434(5) 0.3643(4) 0.3819(3) 0.0524(18) Uani 1 1 d . . .
H35 H 0.2917 0.3576 0.3703 0.063 Uiso 1 1 calc R . .
C36 C 0.4124(5) 0.3237(4) 0.3596(3) 0.0461(17) Uani 1 1 d . . .
S3 S 0.39958(11) 0.26445(10) 0.30816(7) 0.0446(4) Uani 1 1 d . . .
O41 O 0.6989(3) 0.4213(3) 0.30700(19) 0.0457(11) Uani 1 1 d . . .
C41 C 0.6689(4) 0.4926(4) 0.3125(3) 0.0444(17) Uani 1 1 d . A .
C42 C 0.6874(5) 0.5687(4) 0.2641(3) 0.0454(17) Uani 1 1 d . A .
C43 C 0.6545(5) 0.6431(4) 0.2704(3) 0.055(2) Uani 1 1 d . . .
H43 H 0.6684 0.6922 0.2372 0.065 Uiso 1 1 calc R A .
C44 C 0.6013(5) 0.6490(5) 0.3241(3) 0.059(2) Uani 1 1 d . A .
C441 C 0.5708(7) 0.7322(5) 0.3296(4) 0.072(3) Uani 1 1 d . . .
C442 C 0.6429(7) 0.7773(6) 0.3387(5) 0.096(4) Uani 1 1 d U A .
H44A H 0.667 0.7445 0.3771 0.144 Uiso 1 1 calc R . .
H44B H 0.6235 0.831 0.3434 0.144 Uiso 1 1 calc R . .
H44C H 0.6841 0.7852 0.3015 0.144 Uiso 1 1 calc R . .
C443 C 0.5332(12) 0.7831(9) 0.2671(7) 0.161(8) Uani 1 1 d . A .
H44D H 0.5577 0.763 0.2316 0.241 Uiso 1 1 calc R . .
H44E H 0.5445 0.8413 0.2574 0.241 Uiso 1 1 calc R . .
H44F H 0.4741 0.7765 0.2733 0.241 Uiso 1 1 calc R . .
C444 C 0.5044(6) 0.7254(6) 0.3862(5) 0.088(3) Uani 1 1 d . A .
H44G H 0.4539 0.7076 0.3767 0.132 Uiso 1 1 calc R . .
H44H H 0.4944 0.7791 0.3936 0.132 Uiso 1 1 calc R . .
H44I H 0.5224 0.6851 0.4244 0.132 Uiso 1 1 calc R . .
C45 C 0.5836(5) 0.5747(4) 0.3713(3) 0.0512(19) Uani 1 1 d . . .
H45 H 0.5481 0.576 0.4084 0.061 Uiso 1 1 calc R A .
C46 C 0.6155(5) 0.4989(4) 0.3665(3) 0.0492(18) Uani 1 1 d . A .
S4 S 0.59048(12) 0.40688(10) 0.43048(7) 0.0475(4) Uani 1 1 d . . .
O51 O 0.8108(3) 0.3080(3) 0.3035(2) 0.0514(12) Uani 1 1 d . . .
C51 C 0.8840(5) 0.2798(4) 0.3052(3) 0.0466(17) Uani 1 1 d . A .
C52 C 0.9079(5) 0.2130(5) 0.3576(4) 0.059(2) Uani 1 1 d . . .
C53 C 0.9876(6) 0.1826(5) 0.3621(5) 0.070(2) Uani 1 1 d . A .
H53 H 0.9994 0.1379 0.3981 0.084 Uiso 1 1 calc R . .
C54 C 1.0511(6) 0.2159(6) 0.3151(6) 0.086(3) Uani 1 1 d . . .
C541 C 1.1382(6) 0.1920(7) 0.3263(6) 0.097(4) Uani 1 1 d . A .
C542 C 1.1520(8) 0.1070(10) 0.3711(8) 0.143(6) Uani 1 1 d . . .
H54A H 1.1171 0.1009 0.4115 0.214 Uiso 1 1 calc R A .
H54B H 1.2094 0.099 0.379 0.214 Uiso 1 1 calc R . .
H54C H 1.1384 0.0659 0.3519 0.214 Uiso 1 1 calc R . .
C543 C 1.1952(6) 0.2045(8) 0.2568(7) 0.109(4) Uani 1 1 d . . .
H54D H 1.1644 0.1892 0.2276 0.164 Uiso 1 1 calc R A .
H54E H 1.245 0.1695 0.2631 0.164 Uiso 1 1 calc R . .
H54F H 1.2098 0.2622 0.2385 0.164 Uiso 1 1 calc R . .
C544 C 1.1706(7) 0.2533(9) 0.3599(6) 0.113(4) Uani 1 1 d . . .
H54G H 1.1669 0.31 0.332 0.169 Uiso 1 1 calc R A .
H54H H 1.2276 0.2383 0.3675 0.169 Uiso 1 1 calc R . .
H54I H 1.137 0.2487 0.4007 0.169 Uiso 1 1 calc R . .
C55 C 1.0283(6) 0.2794(5) 0.2609(4) 0.065(2) Uani 1 1 d . A .
H55 H 1.0689 0.3005 0.2262 0.079 Uiso 1 1 calc R . .
C56 C 0.9502(5) 0.3109(4) 0.2567(4) 0.0520(18) Uani 1 1 d . . .
S5 S 0.93112(12) 0.39873(11) 0.19106(8) 0.0510(5) Uani 1 1 d . A .
O61 O 0.6851(3) 0.1606(3) 0.3528(2) 0.0497(12) Uani 1 1 d . . .
C61 C 0.7341(5) 0.0969(4) 0.3639(3) 0.0440(17) Uani 1 1 d . A .
C62 C 0.7232(5) 0.0251(4) 0.3441(3) 0.0477(17) Uani 1 1 d . . .
C63 C 0.7751(5) -0.0444(4) 0.3585(3) 0.053(2) Uani 1 1 d . A .
H63 H 0.7641 -0.089 0.3442 0.064 Uiso 1 1 calc R . .
C64 C 0.8416(5) -0.0533(5) 0.3920(4) 0.060(2) Uani 1 1 d . . .
C641 C 0.8953(7) -0.1328(6) 0.4080(5) 0.081(3) Uani 1 1 d . A .
C642 C 0.9228(10) -0.1564(11) 0.3451(9) 0.158(7) Uani 1 1 d . . .
H64A H 0.9459 -0.1085 0.3119 0.237 Uiso 1 1 calc R A .
H64B H 0.8754 -0.1738 0.3309 0.237 Uiso 1 1 calc R . .
H64C H 0.9641 -0.2014 0.3532 0.237 Uiso 1 1 calc R . .
C643 C 0.9719(8) -0.1233(7) 0.4326(8) 0.127(5) Uani 1 1 d . . .
H64D H 0.9969 -0.0719 0.4061 0.19 Uiso 1 1 calc R A .
H64E H 1.0098 -0.1698 0.4312 0.19 Uiso 1 1 calc R . .
H64F H 0.9596 -0.1218 0.4766 0.19 Uiso 1 1 calc R . .
C644 C 0.8466(9) -0.2013(7) 0.4557(8) 0.142(6) Uani 1 1 d U . .
H64G H 0.8142 -0.2261 0.433 0.212 Uiso 1 1 calc R A .
H64H H 0.8102 -0.1788 0.4854 0.212 Uiso 1 1 calc R . .
H64I H 0.884 -0.2432 0.4794 0.212 Uiso 1 1 calc R . .
C65 C 0.8533(5) 0.0151(5) 0.4111(3) 0.0560(19) Uani 1 1 d . A .
H65 H 0.8983 0.0133 0.434 0.067 Uiso 1 1 calc R . .
C66 C 0.8036(5) 0.0849(4) 0.3986(3) 0.0488(18) Uani 1 1 d . . .
S6 S 0.83158(13) 0.16875(11) 0.42222(8) 0.0529(5) Uani 1 1 d . A .
O71 O 0.6596(3) 0.1946(3) 0.2027(2) 0.0482(12) Uani 1 1 d . . .
C71 C 0.7010(5) 0.1380(4) 0.1809(3) 0.0476(18) Uani 1 1 d . A .
C72 C 0.7449(5) 0.1537(4) 0.1203(3) 0.0459(17) Uani 1 1 d . . .
C73 C 0.7881(6) 0.0927(5) 0.0982(3) 0.062(2) Uani 1 1 d . A .
H73 H 0.8189 0.1074 0.0573 0.074 Uiso 1 1 calc R . .
C74 C 0.7866(6) 0.0096(5) 0.1357(4) 0.064(2) Uani 1 1 d D . .
C741 C 0.8309(6) -0.0597(5) 0.1110(4) 0.076(3) Uani 1 1 d DU A .
C742 C 0.8731(17) -0.0305(15) 0.0455(9) 0.102(8) Uani 0.5 1 d PDU A 1
H74A H 0.9151 0.0076 0.0442 0.153 Uiso 0.5 1 calc PR A 1
H74B H 0.8335 -0.0023 0.0162 0.153 Uiso 0.5 1 calc PR A 1
H74C H 0.8988 -0.0776 0.0329 0.153 Uiso 0.5 1 calc PR A 1
C743 C 0.8913(15) -0.1064(17) 0.1599(11) 0.112(8) Uani 0.5 1 d PDU A 1
H74D H 0.8603 -0.1341 0.2008 0.169 Uiso 0.5 1 calc PR A 1
H74E H 0.9273 -0.0671 0.1658 0.169 Uiso 0.5 1 calc PR A 1
H74F H 0.9243 -0.1473 0.1436 0.169 Uiso 0.5 1 calc PR A 1
C744 C 0.7712(12) -0.1228(12) 0.1162(11) 0.089(6) Uani 0.5 1 d PDU A 1
H74G H 0.7349 -0.1313 0.1562 0.133 Uiso 0.5 1 calc PR A 1
H74H H 0.8005 -0.1747 0.1157 0.133 Uiso 0.5 1 calc PR A 1
H74I H 0.7388 -0.1041 0.0802 0.133 Uiso 0.5 1 calc PR A 1
C745 C 0.9116(11) -0.0360(13) 0.0727(11) 0.089(6) Uani 0.5 1 d PDU A 2
H74J H 0.9507 -0.0315 0.1009 0.133 Uiso 0.5 1 calc PR A 2
H74K H 0.9053 0.017 0.0401 0.133 Uiso 0.5 1 calc PR A 2
H74L H 0.9317 -0.0781 0.0522 0.133 Uiso 0.5 1 calc PR A 2
C746 C 0.829(2) -0.1440(13) 0.1609(11) 0.122(9) Uani 0.5 1 d PDU A 2
H74M H 0.7757 -0.1674 0.1654 0.184 Uiso 0.5 1 calc PR A 2
H74N H 0.8393 -0.1385 0.2019 0.184 Uiso 0.5 1 calc PR A 2
H74O H 0.8718 -0.1805 0.1475 0.184 Uiso 0.5 1 calc PR A 2
C747 C 0.7840(15) -0.0624(15) 0.0560(10) 0.102(7) Uani 0.5 1 d PDU A 2
H74P H 0.7251 -0.0581 0.0688 0.152 Uiso 0.5 1 calc PR A 2
H74Q H 0.7975 -0.1143 0.0463 0.152 Uiso 0.5 1 calc PR A 2
H74R H 0.7995 -0.0163 0.0181 0.152 Uiso 0.5 1 calc PR A 2
C75 C 0.7410(5) -0.0077(4) 0.1958(3) 0.056(2) Uani 1 1 d . A .
H75 H 0.738 -0.0632 0.2221 0.067 Uiso 1 1 calc R . .
C76 C 0.7003(5) 0.0532(4) 0.2180(3) 0.0504(19) Uani 1 1 d . . .
S7 S 0.64399(12) 0.02701(10) 0.29659(7) 0.0472(4) Uani 1 1 d . A .
O81 O 0.7835(3) 0.3219(3) 0.1708(2) 0.0477(12) Uani 1 1 d . . .
C81 C 0.8453(4) 0.3252(4) 0.1268(3) 0.0393(15) Uani 1 1 d . A .
C82 C 0.9214(5) 0.3574(4) 0.1270(3) 0.0493(18) Uani 1 1 d . . .
C83 C 0.9852(5) 0.3638(4) 0.0788(3) 0.0500(18) Uani 1 1 d . A .
H83 H 1.0347 0.3864 0.0816 0.06 Uiso 1 1 calc R . .
C84 C 0.9781(5) 0.3378(5) 0.0259(3) 0.055(2) Uani 1 1 d . . .
C841 C 1.0470(5) 0.3467(5) -0.0287(3) 0.060(2) Uani 1 1 d . A .
C842 C 1.1125(6) 0.4052(6) -0.0271(6) 0.097(4) Uani 1 1 d . . .
H84A H 1.1436 0.3791 0.009 0.146 Uiso 1 1 calc R A .
H84B H 1.086 0.4566 -0.0223 0.146 Uiso 1 1 calc R . .
H84C H 1.1495 0.4171 -0.0669 0.146 Uiso 1 1 calc R . .
C843 C 1.0845(8) 0.2671(7) -0.0282(6) 0.118(5) Uani 1 1 d . . .
H84D H 1.1209 0.2726 -0.0678 0.177 Uiso 1 1 calc R A .
H84E H 1.042 0.2285 -0.0245 0.177 Uiso 1 1 calc R . .
H84F H 1.1162 0.2465 0.0083 0.177 Uiso 1 1 calc R . .
C844 C 1.0106(8) 0.3904(11) -0.0914(5) 0.133(6) Uani 1 1 d . . .
H84G H 1.0547 0.4035 -0.1267 0.2 Uiso 1 1 calc R A .
H84H H 0.9815 0.4414 -0.0881 0.2 Uiso 1 1 calc R . .
H84I H 0.9726 0.3544 -0.0991 0.2 Uiso 1 1 calc R . .
C85 C 0.9053(5) 0.3024(4) 0.0256(3) 0.0501(18) Uani 1 1 d . A .
H85 H 0.8994 0.2826 -0.0091 0.06 Uiso 1 1 calc R . .
C86 C 0.8413(5) 0.2947(4) 0.0736(3) 0.0491(18) Uani 1 1 d . . .
S8 S 0.74601(12) 0.25787(10) 0.06688(7) 0.0478(4) Uani 1 1 d . A .
C101 C 0.4681(7) 0.5310(6) 0.2484(4) 0.082(3) Uani 1 1 d . . .
H10A H 0.4288 0.4908 0.2749 0.123 Uiso 1 1 calc R . .
H10B H 0.5113 0.5347 0.2736 0.123 Uiso 1 1 calc R . .
H10C H 0.4922 0.5137 0.2115 0.123 Uiso 1 1 calc R . .
C102 C 0.4601(9) 0.6656(7) 0.1663(5) 0.109(4) Uani 1 1 d . . .
H10D H 0.4628 0.6393 0.1325 0.164 Uiso 1 1 calc R . .
H10E H 0.5148 0.6813 0.1692 0.164 Uiso 1 1 calc R . .
H10F H 0.4237 0.7148 0.1563 0.164 Uiso 1 1 calc R . .
N10 N 0.4283(6) 0.6078(6) 0.2274(4) 0.093(3) Uani 1 1 d . . .
C10 C 0.3649(14) 0.6230(18) 0.2613(10) 0.241(15) Uani 1 1 d . . .
H10 H 0.348 0.5816 0.2997 0.289 Uiso 1 1 calc R . .
O10 O 0.3233(15) 0.6882(17) 0.2479(9) 0.372(19) Uani 1 1 d . . .
C201 C 0.9073(6) 0.1174(6) 0.2277(4) 0.072(2) Uani 1 1 d . . .
H20A H 0.8918 0.0849 0.272 0.108 Uiso 1 1 calc R . .
H20B H 0.8681 0.1098 0.2007 0.108 Uiso 1 1 calc R . .
H20C H 0.9074 0.1757 0.2249 0.108 Uiso 1 1 calc R . .
C202 C 1.0178(9) 0.1248(8) 0.1392(6) 0.127(5) Uani 1 1 d . . .
H20D H 1.0274 0.1835 0.1295 0.191 Uiso 1 1 calc R . .
H20E H 0.9783 0.1177 0.1124 0.191 Uiso 1 1 calc R . .
H20F H 1.0694 0.0956 0.1307 0.191 Uiso 1 1 calc R . .
N20 N 0.9856(7) 0.0914(7) 0.2067(5) 0.113(4) Uani 1 1 d . . .
C20 C 1.0314(10) 0.0482(12) 0.2549(10) 0.148(6) Uani 1 1 d . . .
H20 H 1.0075 0.0315 0.298 0.177 Uiso 1 1 calc R . .
O20 O 1.1108(8) 0.0301(8) 0.2395(7) 0.183(5) Uani 1 1 d . . .
C301 C 0.3182(10) 0.0283(12) 0.2130(9) 0.113(6) Uiso 0.666(12) 1 d PDU A 1
H30A H 0.3202 -0.0215 0.1998 0.17 Uiso 0.666(12) 1 calc PR A 1
H30B H 0.2942 0.0743 0.1812 0.17 Uiso 0.666(12) 1 calc PR A 1
H30C H 0.2848 0.0192 0.2544 0.17 Uiso 0.666(12) 1 calc PR A 1
C302 C 0.4746(14) 0.0114(17) 0.1882(14) 0.164(7) Uiso 0.666(12) 1 d PDU A 1
H30D H 0.4598 -0.0351 0.1754 0.245 Uiso 0.666(12) 1 calc PR A 1
H30E H 0.5145 -0.0074 0.219 0.245 Uiso 0.666(12) 1 calc PR A 1
H30F H 0.4984 0.0538 0.1506 0.245 Uiso 0.666(12) 1 calc PR A 1
N30 N 0.3987(9) 0.0470(10) 0.2185(8) 0.113(5) Uiso 0.666(12) 1 d PDU A 1
C30 C 0.4200(8) 0.1087(9) 0.2340(6) 0.072(4) Uiso 0.666(12) 1 d PDU A 1
H30 H 0.3771 0.1482 0.2367 0.086 Uiso 0.666(12) 1 calc PR A 1
O30 O 0.4831(4) 0.1247(3) 0.2452(3) 0.0666(15) Uani 1 1 d D . .
C303 C 0.501(2) 0.011(2) 0.1382(16) 0.114(11) Uiso 0.334(12) 1 d PDU A 2
H30G H 0.4723 -0.0354 0.1348 0.171 Uiso 0.334(12) 1 calc PR A 2
H30H H 0.5551 -0.0093 0.152 0.171 Uiso 0.334(12) 1 calc PR A 2
H30I H 0.5082 0.0527 0.0966 0.171 Uiso 0.334(12) 1 calc PR A 2
C304 C 0.413(3) -0.015(3) 0.2446(17) 0.134(13) Uiso 0.334(12) 1 d PDU A 2
H30J H 0.3936 -0.06 0.2324 0.201 Uiso 0.334(12) 1 calc PR A 2
H30K H 0.3665 0.0119 0.2639 0.201 Uiso 0.334(12) 1 calc PR A 2
H30L H 0.4525 -0.0366 0.2754 0.201 Uiso 0.334(12) 1 calc PR A 2
N30' N 0.453(2) 0.047(2) 0.1863(15) 0.164(7) Uiso 0.334(12) 1 d PDU A 2
C30' C 0.4911(19) 0.1021(17) 0.2020(14) 0.080(8) Uiso 0.334(12) 1 d PDU A 2
H30' H 0.5336 0.1278 0.1705 0.096 Uiso 0.334(12) 1 calc PR A 2
C401 C 0.3575(8) 0.0701(11) 0.4749(6) 0.137(6) Uani 1 1 d . . .
H40A H 0.345 0.099 0.4315 0.205 Uiso 1 1 calc R . .
H40B H 0.3129 0.0805 0.5056 0.205 Uiso 1 1 calc R . .
H40C H 0.3638 0.0109 0.4806 0.205 Uiso 1 1 calc R . .
C402 C 0.4363(9) 0.1235(8) 0.5426(5) 0.120(5) Uani 1 1 d U . .
H40D H 0.4899 0.1444 0.5423 0.181 Uiso 1 1 calc R . .
H40E H 0.426 0.0753 0.5801 0.181 Uiso 1 1 calc R . .
H40F H 0.3939 0.1663 0.5443 0.181 Uiso 1 1 calc R . .
N40 N 0.4348(5) 0.1004(5) 0.4856(3) 0.075(2) Uani 1 1 d . A .
C40 C 0.4971(6) 0.1109(5) 0.4424(3) 0.065(2) Uani 1 1 d . . .
H40 H 0.5447 0.132 0.4505 0.078 Uiso 1 1 calc R A .
O40 O 0.4992(4) 0.0954(3) 0.3913(2) 0.0618(15) Uani 1 1 d . A .
C501 C 0.7408(12) 0.2007(10) 0.6341(6) 0.167(8) Uani 1 1 d D . .
H50A H 0.738 0.2609 0.6226 0.251 Uiso 1 1 calc R . .
H50B H 0.7976 0.1807 0.6379 0.251 Uiso 1 1 calc R . .
H50C H 0.7073 0.1778 0.6748 0.251 Uiso 1 1 calc R . .
C502 C 0.7183(14) 0.0870(10) 0.5885(8) 0.184(7) Uani 1 1 d DU . .
H50D H 0.6665 0.0607 0.6077 0.276 Uiso 1 1 calc R . .
H50E H 0.7616 0.0604 0.6149 0.276 Uiso 1 1 calc R . .
H50F H 0.7321 0.0815 0.5456 0.276 Uiso 1 1 calc R . .
N50 N 0.7102(8) 0.1749(6) 0.5844(4) 0.123(4) Uani 1 1 d D . .
C50 C 0.6785(6) 0.2247(6) 0.5369(4) 0.078(3) Uani 1 1 d D A .
H50 H 0.674 0.2809 0.5357 0.093 Uiso 1 1 calc R . .
O50 O 0.6531(4) 0.2088(3) 0.4928(2) 0.0657(15) Uani 1 1 d D . .
C601 C 0.9414(15) 0.3391(12) 0.4704(9) 0.201(10) Uani 1 1 d . . .
H60A H 0.8967 0.3101 0.5005 0.302 Uiso 1 1 calc R . .
H60B H 0.9686 0.3721 0.4902 0.302 Uiso 1 1 calc R . .
H60C H 0.9808 0.2989 0.4586 0.302 Uiso 1 1 calc R . .
C602 C 0.9801(10) 0.4254(12) 0.3767(11) 0.181(9) Uani 1 1 d . . .
H60D H 1.0186 0.3823 0.3686 0.271 Uiso 1 1 calc R . .
H60E H 1.0065 0.4584 0.397 0.271 Uiso 1 1 calc R . .
H60F H 0.963 0.4609 0.3362 0.271 Uiso 1 1 calc R . .
N60 N 0.9111(6) 0.3891(6) 0.4172(6) 0.104(3) Uani 1 1 d D . .
C60 C 0.8401(7) 0.3907(7) 0.4010(5) 0.084(3) Uani 1 1 d D A .
H60 H 0.8307 0.4267 0.3602 0.1 Uiso 1 1 calc R . .
O60 O 0.7810(4) 0.3494(4) 0.4334(2) 0.0655(15) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O41 2.084(4) . ?
Mn1 O51 2.105(5) . ?
Mn1 O81 2.143(4) . ?
Mn1 O11 2.146(5) . ?
Mn1 S5 2.659(2) . ?
Mn1 S1 2.696(2) . ?
Mn2 O71 2.092(5) . ?
Mn2 O21 2.095(5) . ?
Mn2 O81 2.154(5) . ?
Mn2 O11 2.157(4) . ?
Mn2 S2 2.665(2) . ?
Mn2 S8 2.6785(19) . ?
Ca1 O21 2.385(5) . ?
Ca1 O30 2.395(5) . ?
Ca1 O71 2.400(4) . ?
Ca1 O40 2.402(5) . ?
Ca1 O61 2.419(5) . ?
Ca1 O31 2.472(4) . ?
Ca1 S7 2.953(2) . ?
Ca1 S3 2.963(2) . ?
Ca2 O31 2.378(5) . ?
Ca2 O51 2.402(5) . ?
Ca2 O41 2.412(5) . ?
Ca2 O61 2.418(4) . ?
Ca2 O50 2.433(5) . ?
Ca2 O60 2.478(5) . ?
Ca2 S4 2.956(2) . ?
Ca2 S6 2.962(3) . ?
O11 C11 1.314(8) . ?
C11 C12 1.410(10) . ?
C11 C16 1.412(9) . ?
C12 C13 1.376(10) . ?
C12 S2 1.796(7) . ?
C13 C14 1.397(11) . ?
C13 H13 0.95 . ?
C14 C15 1.410(12) . ?
C14 C141 1.509(12) . ?
C141 C142 1.460(16) . ?
C141 C146 1.483(15) . ?
C141 C144 1.526(17) . ?
C141 C147 1.549(15) . ?
C141 C145 1.550(17) . ?
C141 C143 1.589(16) . ?
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 . ?
C145 H14J 0.98 . ?
C145 H14K 0.98 . ?
C145 H14L 0.98 . ?
C146 H14M 0.98 . ?
C146 H14N 0.98 . ?
C146 H14O 0.98 . ?
C147 H14P 0.98 . ?
C147 H14Q 0.98 . ?
C147 H14R 0.98 . ?
C15 C16 1.385(10) . ?
C15 H15 0.95 . ?
C16 S1 1.785(7) . ?
S1 C42 1.784(6) . ?
O21 C21 1.275(8) . ?
C21 C22 1.426(10) . ?
C21 C26 1.460(9) . ?
C22 C23 1.358(11) . ?
C22 S3 1.783(7) . ?
C23 C24 1.459(10) . ?
C23 H23 0.95 . ?
C24 C25 1.392(11) . ?
C24 C241 1.513(12) . ?
C241 C242 1.503(15) . ?
C241 C244 1.517(17) . ?
C241 C243 1.522(16) . ?
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 1.360(10) . ?
C25 H25 0.95 . ?
C26 S2 1.790(7) . ?
O31 C31 1.304(8) . ?
C31 C36 1.423(10) . ?
C31 C32 1.440(8) . ?
C32 C33 1.394(11) . ?
C32 S4 1.794(7) . ?
C33 C34 1.375(11) . ?
C33 H33 0.95 . ?
C34 C35 1.398(10) . ?
C34 C341 1.546(11) . ?
C341 C342 1.479(12) . ?
C341 C343 1.491(14) . ?
C341 C344 1.611(14) . ?
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 1.403(11) . ?
C35 H35 0.95 . ?
C36 S3 1.784(6) . ?
O41 C41 1.315(8) . ?
C41 C46 1.418(9) . ?
C41 C42 1.433(9) . ?
C42 C43 1.385(10) . ?
C43 C44 1.409(10) . ?
C43 H43 0.95 . ?
C44 C45 1.398(10) . ?
C44 C441 1.509(11) . ?
C441 C444 1.535(12) . ?
C441 C442 1.536(14) . ?
C441 C443 1.573(16) . ?
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 1.389(10) . ?
C45 H45 0.95 . ?
C46 S4 1.799(7) . ?
O51 C51 1.269(9) . ?
C51 C52 1.431(11) . ?
C51 C56 1.437(11) . ?
C52 C53 1.384(12) . ?
C52 S6 1.794(8) . ?
C53 C54 1.397(13) . ?
C53 H53 0.95 . ?
C54 C55 1.422(13) . ?
C54 C541 1.499(14) . ?
C541 C542 1.508(18) . ?
C541 C544 1.617(18) . ?
C541 C543 1.659(17) . ?
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 1.364(12) . ?
C55 H55 0.95 . ?
C56 S5 1.784(8) . ?
S5 C82 1.800(6) . ?
O61 C61 1.287(9) . ?
C61 C66 1.435(11) . ?
C61 C62 1.457(9) . ?
C62 C63 1.391(11) . ?
C62 S7 1.780(8) . ?
C63 C64 1.381(12) . ?
C63 H63 0.95 . ?
C64 C65 1.397(11) . ?
C64 C641 1.537(13) . ?
C641 C643 1.482(16) . ?
C641 C644 1.515(15) . ?
C641 C642 1.571(17) . ?
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 1.372(11) . ?
C65 H65 0.95 . ?
C66 S6 1.782(7) . ?
O71 C71 1.318(8) . ?
C71 C72 1.398(9) . ?
C71 C76 1.430(10) . ?
C72 C73 1.395(10) . ?
C72 S8 1.811(7) . ?
C73 C74 1.409(11) . ?
C73 H73 0.95 . ?
C74 C75 1.398(10) . ?
C74 C741 1.549(10) . ?
C741 C742 1.478(16) . ?
C741 C744 1.488(15) . ?
C741 C745 1.495(15) . ?
C741 C746 1.524(17) . ?
C741 C747 1.546(15) . ?
C741 C743 1.564(17) . ?
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 1.379(10) . ?
C75 H75 0.95 . ?
C76 S7 1.805(6) . ?
O81 C81 1.306(7) . ?
C81 C82 1.413(10) . ?
C81 C86 1.442(9) . ?
C82 C83 1.384(10) . ?
C83 C84 1.397(10) . ?
C83 H83 0.95 . ?
C84 C85 1.391(11) . ?
C84 C841 1.528(10) . ?
C841 C843 1.448(14) . ?
C841 C844 1.539(15) . ?
C841 C842 1.542(12) . ?
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 . ?
C85 C86 1.380(10) . ?
C85 H85 0.95 . ?
C86 S8 1.783(8) . ?
C101 N10 1.395(13) . ?
C101 H10A 0.98 . ?
C101 H10B 0.98 . ?
C101 H10C 0.98 . ?
C102 N10 1.470(14) . ?
C102 H10D 0.98 . ?
C102 H10E 0.98 . ?
C102 H10F 0.98 . ?
N10 C10 1.264(18) . ?
C10 O10 1.24(3) . ?
C10 H10 0.95 . ?
C201 N20 1.403(13) . ?
C201 H20A 0.98 . ?
C201 H20B 0.98 . ?
C201 H20C 0.98 . ?
C202 N20 1.469(14) . ?
C202 H20D 0.98 . ?
C202 H20E 0.98 . ?
C202 H20F 0.98 . ?
N20 C20 1.38(2) . ?
C20 O20 1.348(17) . ?
C20 H20 0.95 . ?
C301 N30 1.423(16) . ?
C301 H30A 0.98 . ?
C301 H30B 0.98 . ?
C301 H30C 0.98 . ?
C302 N30 1.519(18) . ?
C302 H30D 0.98 . ?
C302 H30E 0.98 . ?
C302 H30F 0.98 . ?
N30 C30 1.291(15) . ?
C30 O30 1.175(12) . ?
C30 H30 0.95 . ?
O30 C30' 1.13(3) . ?
C303 N30' 1.51(2) . ?
C303 H30G 0.98 . ?
C303 H30H 0.98 . ?
C303 H30I 0.98 . ?
C304 N30' 1.50(2) . ?
C304 H30J 0.98 . ?
C304 H30K 0.98 . ?
C304 H30L 0.98 . ?
N30' C30' 1.33(2) . ?
C30' H30' 0.95 . ?
C401 N40 1.489(14) . ?
C401 H40A 0.98 . ?
C401 H40B 0.98 . ?
C401 H40C 0.98 . ?
C402 N40 1.439(11) . ?
C402 H40D 0.98 . ?
C402 H40E 0.98 . ?
C402 H40F 0.98 . ?
N40 C40 1.293(10) . ?
C40 O40 1.238(9) . ?
C40 H40 0.95 . ?
C501 N50 1.466(13) . ?
C501 H50A 0.98 . ?
C501 H50B 0.98 . ?
C501 H50C 0.98 . ?
C502 N50 1.475(16) . ?
C502 H50D 0.98 . ?
C502 H50E 0.98 . ?
C502 H50F 0.98 . ?
N50 C50 1.280(12) . ?
C50 O50 1.225(10) . ?
C50 H50 0.95 . ?
C601 N60 1.359(18) . ?
C601 H60A 0.98 . ?
C601 H60B 0.98 . ?
C601 H60C 0.98 . ?
C602 N60 1.410(19) . ?
C602 H60D 0.98 . ?
C602 H60E 0.98 . ?
C602 H60F 0.98 . ?
N60 C60 1.269(11) . ?
C60 O60 1.255(12) . ?
C60 H60 0.95 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O41 Mn1 O51 76.21(19) . . ?
O41 Mn1 O81 138.78(17) . . ?
O51 Mn1 O81 88.92(19) . . ?
O41 Mn1 O11 91.00(19) . . ?
O51 Mn1 O11 138.10(19) . . ?
O81 Mn1 O11 74.73(19) . . ?
O41 Mn1 S5 135.00(14) . . ?
O51 Mn1 S5 78.98(15) . . ?
O81 Mn1 S5 76.71(14) . . ?
O11 Mn1 S5 131.28(14) . . ?
O41 Mn1 S1 78.80(13) . . ?
O51 Mn1 S1 137.54(13) . . ?
O81 Mn1 S1 131.30(14) . . ?
O11 Mn1 S1 75.45(13) . . ?
S5 Mn1 S1 95.77(6) . . ?
O71 Mn2 O21 77.32(19) . . ?
O71 Mn2 O81 88.6(2) . . ?
O21 Mn2 O81 136.02(17) . . ?
O71 Mn2 O11 138.10(17) . . ?
O21 Mn2 O11 88.85(19) . . ?
O81 Mn2 O11 74.29(19) . . ?
O71 Mn2 S2 137.12(15) . . ?
O21 Mn2 S2 78.67(15) . . ?
O81 Mn2 S2 132.34(14) . . ?
O11 Mn2 S2 75.71(14) . . ?
O71 Mn2 S8 78.81(12) . . ?
O21 Mn2 S8 139.01(13) . . ?
O81 Mn2 S8 75.57(12) . . ?
O11 Mn2 S8 130.22(14) . . ?
S2 Mn2 S8 97.50(6) . . ?
O21 Ca1 O30 83.41(18) . . ?
O21 Ca1 O71 66.28(17) . . ?
O30 Ca1 O71 82.25(18) . . ?
O21 Ca1 O40 143.9(2) . . ?
O30 Ca1 O40 82.72(18) . . ?
O71 Ca1 O40 143.45(18) . . ?
O21 Ca1 O61 124.72(17) . . ?
O30 Ca1 O61 141.06(19) . . ?
O71 Ca1 O61 85.82(17) . . ?
O40 Ca1 O61 85.29(18) . . ?
O21 Ca1 O31 84.41(16) . . ?
O30 Ca1 O31 141.5(2) . . ?
O71 Ca1 O31 124.97(15) . . ?
O40 Ca1 O31 86.01(16) . . ?
O61 Ca1 O31 73.81(16) . . ?
O21 Ca1 S7 129.32(12) . . ?
O30 Ca1 S7 72.18(16) . . ?
O71 Ca1 S7 66.90(12) . . ?
O40 Ca1 S7 76.82(14) . . ?
O61 Ca1 S7 69.03(12) . . ?
O31 Ca1 S7 139.99(13) . . ?
O21 Ca1 S3 67.42(13) . . ?
O30 Ca1 S3 73.99(15) . . ?
O71 Ca1 S3 129.70(14) . . ?
O40 Ca1 S3 76.72(16) . . ?
O61 Ca1 S3 138.14(12) . . ?
O31 Ca1 S3 67.57(12) . . ?
S7 Ca1 S3 139.09(6) . . ?
O31 Ca2 O51 124.35(16) . . ?
O31 Ca2 O41 85.52(17) . . ?
O51 Ca2 O41 64.95(17) . . ?
O31 Ca2 O61 75.53(17) . . ?
O51 Ca2 O61 83.87(16) . . ?
O41 Ca2 O61 124.46(15) . . ?
O31 Ca2 O50 91.19(18) . . ?
O51 Ca2 O50 140.3(2) . . ?
O41 Ca2 O50 143.34(17) . . ?
O61 Ca2 O50 89.55(17) . . ?
O31 Ca2 O60 142.06(18) . . ?
O51 Ca2 O60 80.16(18) . . ?
O41 Ca2 O60 79.94(18) . . ?
O61 Ca2 O60 140.6(2) . . ?
O50 Ca2 O60 80.57(19) . . ?
O31 Ca2 S4 69.70(11) . . ?
O51 Ca2 S4 128.25(13) . . ?
O41 Ca2 S4 67.60(11) . . ?
O61 Ca2 S4 142.20(14) . . ?
O50 Ca2 S4 77.01(14) . . ?
O60 Ca2 S4 72.36(15) . . ?
O31 Ca2 S6 141.23(13) . . ?
O51 Ca2 S6 67.02(14) . . ?
O41 Ca2 S6 127.33(14) . . ?
O61 Ca2 S6 68.84(14) . . ?
O50 Ca2 S6 74.10(15) . . ?
O60 Ca2 S6 71.79(15) . . ?
S4 Ca2 S6 136.82(6) . . ?
C11 O11 Mn1 124.2(4) . . ?
C11 O11 Mn2 123.4(4) . . ?
Mn1 O11 Mn2 100.4(2) . . ?
O11 C11 C12 122.1(6) . . ?
O11 C11 C16 121.9(6) . . ?
C12 C11 C16 115.9(6) . . ?
C13 C12 C11 122.0(6) . . ?
C13 C12 S2 120.1(5) . . ?
C11 C12 S2 117.9(5) . . ?
C12 C13 C14 122.5(7) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C13 C14 C15 115.8(7) . . ?
C13 C14 C141 122.4(7) . . ?
C15 C14 C141 121.8(7) . . ?
C142 C141 C146 120.9(15) . . ?
C142 C141 C14 118.9(12) . . ?
C146 C141 C14 116.0(11) . . ?
C142 C141 C144 112.0(18) . . ?
C14 C141 C144 109.5(12) . . ?
C146 C141 C147 113.5(14) . . ?
C14 C141 C147 108.1(10) . . ?
C146 C141 C145 106.3(16) . . ?
C14 C141 C145 105.8(11) . . ?
C147 C141 C145 106.5(13) . . ?
C142 C141 C143 101.6(16) . . ?
C14 C141 C143 109.5(11) . . ?
C144 C141 C143 104.1(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 . . ?
C141 C145 H14J 109.5 . . ?
C141 C145 H14K 109.5 . . ?
H14J C145 H14K 109.5 . . ?
C141 C145 H14L 109.5 . . ?
H14J C145 H14L 109.5 . . ?
H14K C145 H14L 109.5 . . ?
C141 C146 H14M 109.5 . . ?
C141 C146 H14N 109.5 . . ?
H14M C146 H14N 109.5 . . ?
C141 C146 H14O 109.5 . . ?
H14M C146 H14O 109.5 . . ?
H14N C146 H14O 109.5 . . ?
C141 C147 H14P 109.5 . . ?
C141 C147 H14Q 109.5 . . ?
H14P C147 H14Q 109.5 . . ?
C141 C147 H14R 109.5 . . ?
H14P C147 H14R 109.5 . . ?
H14Q C147 H14R 109.5 . . ?
C16 C15 C14 122.3(7) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C11 121.4(7) . . ?
C15 C16 S1 120.0(5) . . ?
C11 C16 S1 118.6(6) . . ?
C42 S1 C16 104.1(3) . . ?
C42 S1 Mn1 93.1(2) . . ?
C16 S1 Mn1 95.1(2) . . ?
C21 O21 Mn2 125.5(4) . . ?
C21 O21 Ca1 130.9(4) . . ?
Mn2 O21 Ca1 103.2(2) . . ?
O21 C21 C22 123.9(6) . . ?
O21 C21 C26 122.8(6) . . ?
C22 C21 C26 113.3(7) . . ?
C23 C22 C21 123.5(6) . . ?
C23 C22 S3 119.0(5) . . ?
C21 C22 S3 117.5(6) . . ?
C22 C23 C24 122.6(7) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C25 C24 C23 113.5(7) . . ?
C25 C24 C241 124.6(7) . . ?
C23 C24 C241 121.7(7) . . ?
C242 C241 C24 115.1(8) . . ?
C242 C241 C244 106.9(12) . . ?
C24 C241 C244 109.0(9) . . ?
C242 C241 C243 105.6(11) . . ?
C24 C241 C243 111.9(8) . . ?
C244 C241 C243 108.1(13) . . ?
C241 C242 H24A 109.5 . . ?
C241 C242 H24B 109.5 . . ?
H24A C242 H24B 109.5 . . ?
C241 C242 H24C 109.5 . . ?
H24A C242 H24C 109.5 . . ?
H24B C242 H24C 109.5 . . ?
C241 C243 H24D 109.5 . . ?
C241 C243 H24E 109.5 . . ?
H24D C243 H24E 109.5 . . ?
C241 C243 H24F 109.5 . . ?
H24D C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
C241 C244 H24G 109.5 . . ?
C241 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C241 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C26 C25 C24 124.9(6) . . ?
C26 C25 H25 117.6 . . ?
C24 C25 H25 117.6 . . ?
C25 C26 C21 122.1(6) . . ?
C25 C26 S2 119.2(5) . . ?
C21 C26 S2 118.6(6) . . ?
C26 S2 C12 103.8(3) . . ?
C26 S2 Mn2 94.2(3) . . ?
C12 S2 Mn2 95.4(3) . . ?
C31 O31 Ca2 128.9(4) . . ?
C31 O31 Ca1 128.7(4) . . ?
Ca2 O31 Ca1 102.35(18) . . ?
O31 C31 C36 124.4(5) . . ?
O31 C31 C32 123.6(7) . . ?
C36 C31 C32 112.0(6) . . ?
C33 C32 C31 123.5(7) . . ?
C33 C32 S4 117.0(5) . . ?
C31 C32 S4 119.5(6) . . ?
C34 C33 C32 122.7(6) . . ?
C34 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C33 C34 C35 115.9(7) . . ?
C33 C34 C341 121.6(6) . . ?
C35 C34 C341 122.4(7) . . ?
C342 C341 C343 111.2(10) . . ?
C342 C341 C34 112.3(7) . . ?
C343 C341 C34 112.5(7) . . ?
C342 C341 C344 104.5(7) . . ?
C343 C341 C344 108.9(9) . . ?
C34 C341 C344 107.1(8) . . ?
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 . . ?
C34 C35 C36 122.3(8) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C31 123.3(6) . . ?
C35 C36 S3 118.3(6) . . ?
C31 C36 S3 118.3(5) . . ?
C22 S3 C36 101.8(3) . . ?
C22 S3 Ca1 99.3(3) . . ?
C36 S3 Ca1 100.6(3) . . ?
C41 O41 Mn1 125.0(4) . . ?
C41 O41 Ca2 131.2(4) . . ?
Mn1 O41 Ca2 103.72(18) . . ?
O41 C41 C46 122.0(6) . . ?
O41 C41 C42 122.3(6) . . ?
C46 C41 C42 115.7(6) . . ?
C43 C42 C41 121.4(6) . . ?
C43 C42 S1 118.0(5) . . ?
C41 C42 S1 120.5(5) . . ?
C42 C43 C44 122.5(6) . . ?
C42 C43 H43 118.7 . . ?
C44 C43 H43 118.7 . . ?
C45 C44 C43 115.8(7) . . ?
C45 C44 C441 124.1(7) . . ?
C43 C44 C441 120.0(7) . . ?
C44 C441 C444 112.0(7) . . ?
C44 C441 C442 108.7(8) . . ?
C444 C441 C442 108.9(7) . . ?
C44 C441 C443 109.4(7) . . ?
C444 C441 C443 108.0(10) . . ?
C442 C441 C443 109.9(10) . . ?
C441 C442 H44A 109.5 . . ?
C441 C442 H44B 109.5 . . ?
H44A C442 H44B 109.5 . . ?
C441 C442 H44C 109.5 . . ?
H44A C442 H44C 109.5 . . ?
H44B C442 H44C 109.5 . . ?
C441 C443 H44D 109.5 . . ?
C441 C443 H44E 109.5 . . ?
H44D C443 H44E 109.5 . . ?
C441 C443 H44F 109.5 . . ?
H44D C443 H44F 109.5 . . ?
H44E C443 H44F 109.5 . . ?
C441 C444 H44G 109.5 . . ?
C441 C444 H44H 109.5 . . ?
H44G C444 H44H 109.5 . . ?
C441 C444 H44I 109.5 . . ?
H44G C444 H44I 109.5 . . ?
H44H C444 H44I 109.5 . . ?
C46 C45 C44 123.1(6) . . ?
C46 C45 H45 118.5 . . ?
C44 C45 H45 118.5 . . ?
C45 C46 C41 121.4(6) . . ?
C45 C46 S4 119.7(5) . . ?
C41 C46 S4 118.9(5) . . ?
C32 S4 C46 101.8(3) . . ?
C32 S4 Ca2 97.5(2) . . ?
C46 S4 Ca2 99.8(2) . . ?
C51 O51 Mn1 123.6(4) . . ?
C51 O51 Ca2 132.5(4) . . ?
Mn1 O51 Ca2 103.4(2) . . ?
O51 C51 C52 121.9(7) . . ?
O51 C51 C56 124.5(7) . . ?
C52 C51 C56 113.6(7) . . ?
C53 C52 C51 123.4(8) . . ?
C53 C52 S6 118.1(6) . . ?
C51 C52 S6 118.4(7) . . ?
C52 C53 C54 121.6(9) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C53 C54 C55 116.1(9) . . ?
C53 C54 C541 120.3(10) . . ?
C55 C54 C541 123.2(9) . . ?
C54 C541 C542 115.3(10) . . ?
C54 C541 C544 108.7(10) . . ?
C542 C541 C544 104.8(11) . . ?
C54 C541 C543 109.3(10) . . ?
C542 C541 C543 111.0(10) . . ?
C544 C541 C543 107.4(9) . . ?
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 122.5(8) . . ?
C56 C55 H55 118.7 . . ?
C54 C55 H55 118.7 . . ?
C55 C56 C51 122.6(7) . . ?
C55 C56 S5 118.5(6) . . ?
C51 C56 S5 118.7(6) . . ?
C56 S5 C82 104.6(3) . . ?
C56 S5 Mn1 93.8(3) . . ?
C82 S5 Mn1 94.5(3) . . ?
C61 O61 Ca2 127.9(4) . . ?
C61 O61 Ca1 129.4(4) . . ?
Ca2 O61 Ca1 102.8(2) . . ?
O61 C61 C66 126.0(6) . . ?
O61 C61 C62 123.0(7) . . ?
C66 C61 C62 111.0(6) . . ?
C63 C62 C61 122.2(7) . . ?
C63 C62 S7 118.1(5) . . ?
C61 C62 S7 119.6(6) . . ?
C64 C63 C62 124.9(7) . . ?
C64 C63 H63 117.6 . . ?
C62 C63 H63 117.6 . . ?
C63 C64 C65 113.7(8) . . ?
C63 C64 C641 122.4(7) . . ?
C65 C64 C641 123.9(8) . . ?
C643 C641 C644 110.3(11) . . ?
C643 C641 C64 113.1(8) . . ?
C644 C641 C64 109.4(9) . . ?
C643 C641 C642 105.6(11) . . ?
C644 C641 C642 109.6(12) . . ?
C64 C641 C642 108.7(9) . . ?
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 123.8(8) . . ?
C66 C65 H65 118.1 . . ?
C64 C65 H65 118.1 . . ?
C65 C66 C61 124.4(6) . . ?
C65 C66 S6 117.5(6) . . ?
C61 C66 S6 117.9(5) . . ?
C66 S6 C52 100.4(3) . . ?
C66 S6 Ca2 99.1(3) . . ?
C52 S6 Ca2 99.2(3) . . ?
C71 O71 Mn2 123.9(4) . . ?
C71 O71 Ca1 133.1(4) . . ?
Mn2 O71 Ca1 102.83(18) . . ?
O71 C71 C72 124.2(6) . . ?
O71 C71 C76 120.9(6) . . ?
C72 C71 C76 114.8(6) . . ?
C73 C72 C71 123.2(7) . . ?
C73 C72 S8 117.6(5) . . ?
C71 C72 S8 119.2(5) . . ?
C72 C73 C74 120.9(7) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C75 C74 C73 116.7(7) . . ?
C75 C74 C741 121.4(7) . . ?
C73 C74 C741 121.8(7) . . ?
C742 C741 C744 111.0(15) . . ?
C742 C741 C746 131.9(15) . . ?
C745 C741 C746 115.9(16) . . ?
C745 C741 C747 97.9(14) . . ?
C746 C741 C747 108.9(16) . . ?
C742 C741 C74 114.0(11) . . ?
C744 C741 C74 108.8(10) . . ?
C745 C741 C74 113.6(10) . . ?
C746 C741 C74 113.8(12) . . ?
C747 C741 C74 104.8(10) . . ?
C742 C741 C743 111.6(16) . . ?
C744 C741 C743 103.4(16) . . ?
C74 C741 C743 107.3(11) . . ?
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 109.5 . . ?
H74P C747 H74Q 109.5 . . ?
C741 C747 H74R 109.5 . . ?
H74P C747 H74R 109.5 . . ?
H74Q C747 H74R 109.5 . . ?
C76 C75 C74 122.0(7) . . ?
C76 C75 H75 119 . . ?
C74 C75 H75 119 . . ?
C75 C76 C71 122.3(6) . . ?
C75 C76 S7 119.9(5) . . ?
C71 C76 S7 117.8(5) . . ?
C62 S7 C76 100.8(3) . . ?
C62 S7 Ca1 98.8(2) . . ?
C76 S7 Ca1 100.6(2) . . ?
C81 O81 Mn1 120.9(4) . . ?
C81 O81 Mn2 122.8(4) . . ?
Mn1 O81 Mn2 100.6(2) . . ?
O81 C81 C82 124.1(6) . . ?
O81 C81 C86 121.9(6) . . ?
C82 C81 C86 114.0(6) . . ?
C83 C82 C81 123.4(6) . . ?
C83 C82 S5 119.4(5) . . ?
C81 C82 S5 117.0(5) . . ?
C82 C83 C84 121.4(7) . . ?
C82 C83 H83 119.3 . . ?
C84 C83 H83 119.3 . . ?
C85 C84 C83 116.7(6) . . ?
C85 C84 C841 121.2(6) . . ?
C83 C84 C841 122.1(7) . . ?
C843 C841 C84 110.8(7) . . ?
C843 C841 C844 112.2(10) . . ?
C84 C841 C844 107.7(8) . . ?
C843 C841 C842 109.9(9) . . ?
C84 C841 C842 112.4(6) . . ?
C844 C841 C842 103.7(9) . . ?
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 . . ?
C86 C85 C84 122.8(6) . . ?
C86 C85 H85 118.6 . . ?
C84 C85 H85 118.6 . . ?
C85 C86 C81 121.5(6) . . ?
C85 C86 S8 120.7(5) . . ?
C81 C86 S8 117.3(5) . . ?
C86 S8 C72 104.2(3) . . ?
C86 S8 Mn2 95.5(2) . . ?
C72 S8 Mn2 93.5(2) . . ?
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 . . ?
H10D C102 H10E 109.5 . . ?
N10 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C10 N10 C101 118.0(14) . . ?
C10 N10 C102 123.3(15) . . ?
C101 N10 C102 118.7(9) . . ?
O10 C10 N10 125(2) . . ?
O10 C10 H10 117.7 . . ?
N10 C10 H10 117.7 . . ?
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 . . ?
C20 N20 C201 114.7(11) . . ?
C20 N20 C202 125.0(12) . . ?
C201 N20 C202 119.1(10) . . ?
O20 C20 N20 118.6(18) . . ?
O20 C20 H20 120.7 . . ?
N20 C20 H20 120.7 . . ?
N30 C301 H30A 109.5 . . ?
N30 C301 H30B 109.5 . . ?
H30A C301 H30B 109.5 . . ?
N30 C301 H30C 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
N30 C302 H30D 109.5 . . ?
N30 C302 H30E 109.5 . . ?
H30D C302 H30E 109.5 . . ?
N30 C302 H30F 109.5 . . ?
H30D C302 H30F 109.5 . . ?
H30E C302 H30F 109.5 . . ?
C30 N30 C301 127.0(15) . . ?
C30 N30 C302 107.9(15) . . ?
C301 N30 C302 122.9(16) . . ?
O30 C30 N30 131.3(14) . . ?
O30 C30 H30 114.3 . . ?
N30 C30 H30 114.3 . . ?
C30' O30 Ca1 136.7(16) . . ?
C30 O30 Ca1 152.8(8) . . ?
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 . . ?
C30' N30' C304 111(2) . . ?
C30' N30' C303 115(2) . . ?
C304 N30' C303 115(2) . . ?
O30 C30' N30' 133(3) . . ?
O30 C30' H30' 113.6 . . ?
N30' C30' H30' 113.6 . . ?
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 . . ?
C40 N40 C402 121.0(8) . . ?
C40 N40 C401 120.3(7) . . ?
C402 N40 C401 118.5(9) . . ?
O40 C40 N40 124.5(8) . . ?
O40 C40 H40 117.7 . . ?
N40 C40 H40 117.7 . . ?
C40 O40 Ca1 118.8(5) . . ?
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 . . ?
C50 N50 C501 123.7(10) . . ?
C50 N50 C502 118.1(10) . . ?
C501 N50 C502 118.2(11) . . ?
O50 C50 N50 127.9(9) . . ?
O50 C50 H50 116 . . ?
N50 C50 H50 116 . . ?
C50 O50 Ca2 122.3(6) . . ?
N60 C601 H60A 109.5 . . ?
N60 C601 H60B 109.5 . . ?
H60A C601 H60B 109.5 . . ?
N60 C601 H60C 109.5 . . ?
H60A C601 H60C 109.5 . . ?
H60B C601 H60C 109.5 . . ?
N60 C602 H60D 109.5 . . ?
N60 C602 H60E 109.5 . . ?
H60D C602 H60E 109.5 . . ?
N60 C602 H60F 109.5 . . ?
H60D C602 H60F 109.5 . . ?
H60E C602 H60F 109.5 . . ?
C60 N60 C601 128.1(16) . . ?
C60 N60 C602 125.6(15) . . ?
C601 N60 C602 104.8(14) . . ?
O60 C60 N60 126.5(12) . . ?
O60 C60 H60 116.7 . . ?
N60 C60 H60 116.7 . . ?
C60 O60 Ca2 120.0(5) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.182 0.318 0.682 814.5 166.7
2 0.143 0.274 0.130 6.9 -0.7
3 0.857 0.726 0.870 6.9 -0.4



#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gk289

_database_code_depnum_ccdc_archive 'CCDC 983284'
_audit_update_record             
;
2014-10-28 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

_audit_creation_date             2014-01-22T10:32:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C104 H146 Ca2 Mn N8 O16 S8'
_chemical_formula_moiety         'C92 H118 Ca2 Mn N4 O12 S8,4(C3 H7 N O)'
_chemical_formula_weight         2155.87
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_symmetry_space_group_name_Hall  'c 2y'

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'

_cell_length_a                   34.7547(4)
_cell_length_b                   17.0086(2)
_cell_length_c                   19.4792(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.0440(10)
_cell_angle_gamma                90
_cell_volume                     11371.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    53668
_cell_measurement_theta_min      3.5661
_cell_measurement_theta_max      34.8501

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4588
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

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
      CrysAlisPro, Oxford Diffraction Ltd.,
Analytical numeric absorption correction using a multifaceted crystal.
                       

;
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_T_max  0.963

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4738
_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_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_number            135950
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.57
_diffrn_reflns_theta_max         34.92
_diffrn_reflns_theta_full        34
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.956
_reflns_number_total             46615
_reflns_number_gt                34351
_reflns_threshold_expression     I>2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_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_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_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'



#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

Tertiary butyl groups 24n, 74n, 84n and the solvent dmf molecules 10n 
and 30n were all modelled as being disordered over two sets of sites. 
The two components of dmf 10n were assigned equal occupancies after 
trial refinement. The occupancies of the remaining disordered atoms 
were refined to 0.703(2) and its complement after trial refinement 
found the values not to be significantly different. The carbon atoms
 of the disordered tert-butyl groups, 24n and 74n, were 
refined with isotropic displacement parameters after anisotropic refinement 
resulted in unacceptable ADP values even with reasonable restraints. 
All remaining non-hydrogen atoms were refined with anisotropic displacement 
parameters. Geometries of the disordered tert-butyl groups were 
restrained to ideal values. The hydrogen atoms involved in hydrogen bonding
between adjacent phenoxy groups were refined with O-H distances restrained 
to ideal values. 

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         46615
_refine_ls_number_parameters     1401
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0921
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_restrained_S_all      0.935
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.349(8)
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.07

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
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_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
_geom_hbond_site_symmetry_A
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) .

#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gk302

_database_code_depnum_ccdc_archive 'CCDC 983286'
_audit_update_record             
;
2014-10-28 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;


_audit_creation_date             2010-09-14T18:17:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C102.65 H142.85 Ca2 Mn N7.55 O15.55 S8'
_chemical_formula_moiety         'C92 H118 Ca2 Mn N4 O12 S8, 3.55(C3 H7 N O)'
_chemical_formula_weight         2122.97
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   16.8316(5)
_cell_length_b                   19.3323(4)
_cell_length_c                   34.4393(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11206.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22648
_cell_measurement_theta_min      2.9169
_cell_measurement_theta_max      67.1295

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4516
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0375
-1 1 0 0.1011
0 0 -1 0.0097
0 0 1 0.0863
-1 -1 0 0.184
1 1 0 0.1549

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.652
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_T_max  0.723

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      0.0773593784
_diffrn_orient_matrix_ub_12      0.0391290311
_diffrn_orient_matrix_ub_13      0.0092530372
_diffrn_orient_matrix_ub_21      0.0283110914
_diffrn_orient_matrix_ub_22      -0.0615490945
_diffrn_orient_matrix_ub_23      0.0248741903
_diffrn_orient_matrix_ub_31      0.0397374297
_diffrn_orient_matrix_ub_32      -0.0323461461
_diffrn_orient_matrix_ub_33      -0.0359738638
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_number            117067
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         67.34
_diffrn_reflns_theta_full        67.34
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             19960
_reflns_number_gt                15058
_reflns_threshold_expression     I>2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_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_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_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'



#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

Tertiary butyl groups 14n and 64n and the coordinated dmf molecule 50n were
 all modelled as being disordered over two sets of sites. The occupancies 
of the two components of each of the disordered tert-butyl atoms were 
constrained to 0.5 after trial refinement with those of the disordered 
dmf refined to 0.63(2) and its complement. Two solvent dmf molecules were
 refined with identical site occupancies after trial refinement found 
these to be similar. All non-hydrogen atoms were refined with anisotropic
 displacement parameters. Geometries of the disordered tert-butyl groups
 were restrained to ideal values. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1531P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         19960
_refine_ls_number_parameters     1391
_refine_ls_number_restraints     228
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0745
_refine_ls_wR_factor_ref         0.2044
_refine_ls_wR_factor_gt          0.1841
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.004
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(7)
_refine_diff_density_max         1.241
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.13

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.19779(5) 0.18378(4) 0.25002(2) 0.0266(2) Uani 1 1 d . A .
Ca1 Ca 0.39980(7) 0.08838(5) 0.24358(3) 0.0257(2) Uani 1 1 d . A .
Ca2 Ca 0.39775(7) 0.27637(6) 0.26030(3) 0.0266(2) Uani 1 1 d . A .
O11 O 0.1791(2) 0.1238(2) 0.20088(11) 0.0306(9) Uani 1 1 d . . .
C11 C 0.1160(3) 0.1242(3) 0.17790(15) 0.0269(11) Uani 1 1 d . . .
C12 C 0.0650(3) 0.1820(3) 0.17629(16) 0.0288(12) Uani 1 1 d . . .
C13 C -0.0016(3) 0.1829(3) 0.15258(18) 0.0341(13) Uani 1 1 d . . .
H13 H -0.0353 0.2223 0.1527 0.041 Uiso 1 1 calc R . .
C14 C -0.0203(4) 0.1270(3) 0.12842(18) 0.0370(14) Uani 1 1 d . A .
C141 C -0.0947(4) 0.1293(3) 0.10085(18) 0.0484(17) Uani 1 1 d D . .
C142 C -0.0809(9) 0.1923(5) 0.0741(3) 0.047(4) Uani 0.5 1 d PDU A 1
H14A H -0.0303 0.1868 0.0604 0.07 Uiso 0.5 1 calc PR A 1
H14B H -0.0793 0.2346 0.0898 0.07 Uiso 0.5 1 calc PR A 1
H14C H -0.1243 0.1956 0.0553 0.07 Uiso 0.5 1 calc PR A 1
C143 C -0.1063(10) 0.0636(5) 0.0784(4) 0.066(5) Uani 0.5 1 d PDU A 1
H14D H -0.114 0.025 0.0965 0.099 Uiso 0.5 1 calc PR A 1
H14E H -0.0594 0.0548 0.0623 0.099 Uiso 0.5 1 calc PR A 1
H14F H -0.1532 0.068 0.0617 0.099 Uiso 0.5 1 calc PR A 1
C144 C -0.1668(7) 0.1463(8) 0.1272(3) 0.056(4) Uani 0.5 1 d PDU A 1
H14G H -0.2065 0.1095 0.1249 0.084 Uiso 0.5 1 calc PR A 1
H14H H -0.1902 0.1904 0.1191 0.084 Uiso 0.5 1 calc PR A 1
H14I H -0.1491 0.1498 0.1543 0.084 Uiso 0.5 1 calc PR A 1
C145 C -0.1152(11) 0.2016(5) 0.0878(5) 0.067(5) Uani 0.5 1 d PDU A 2
H14J H -0.1366 0.2001 0.0614 0.1 Uiso 0.5 1 calc PR A 2
H14K H -0.0673 0.2304 0.0883 0.1 Uiso 0.5 1 calc PR A 2
H14L H -0.1551 0.2213 0.1054 0.1 Uiso 0.5 1 calc PR A 2
C146 C -0.0750(8) 0.0837(7) 0.0641(3) 0.051(4) Uani 0.5 1 d PDU A 2
H14M H -0.0574 0.0378 0.0724 0.077 Uiso 0.5 1 calc PR A 2
H14N H -0.0326 0.1059 0.049 0.077 Uiso 0.5 1 calc PR A 2
H14O H -0.1226 0.0793 0.0479 0.077 Uiso 0.5 1 calc PR A 2
C147 C -0.1606(8) 0.0936(8) 0.1235(4) 0.070(5) Uani 0.5 1 d PDU A 2
H14P H -0.2082 0.0902 0.1073 0.105 Uiso 0.5 1 calc PR A 2
H14Q H -0.1727 0.1205 0.1469 0.105 Uiso 0.5 1 calc PR A 2
H14R H -0.1432 0.0471 0.131 0.105 Uiso 0.5 1 calc PR A 2
C15 C 0.0299(4) 0.0700(3) 0.12993(16) 0.0339(13) Uani 1 1 d . . .
H15 H 0.019 0.0316 0.1136 0.041 Uiso 1 1 calc R A .
C16 C 0.0959(3) 0.0667(3) 0.15452(15) 0.0292(11) Uani 1 1 d . A .
S1 S 0.14779(8) -0.01255(7) 0.16009(4) 0.0298(3) Uani 1 1 d . . .
O21 O 0.2660(2) 0.2672(2) 0.22803(10) 0.0279(8) Uani 1 1 d . . .
C21 C 0.2439(3) 0.2962(3) 0.19528(15) 0.0255(11) Uani 1 1 d . . .
C22 C 0.2987(3) 0.3332(3) 0.17121(15) 0.0262(11) Uani 1 1 d . . .
C23 C 0.2761(4) 0.3623(3) 0.13552(15) 0.0294(12) Uani 1 1 d . . .
H23 H 0.3152 0.3856 0.1205 0.035 Uiso 1 1 calc R . .
C24 C 0.1997(4) 0.3587(3) 0.12134(17) 0.0341(13) Uani 1 1 d . . .
C241 C 0.1786(5) 0.3926(4) 0.08227(18) 0.0453(15) Uani 1 1 d U . .
C242 C 0.2417(5) 0.3759(5) 0.0513(2) 0.067(2) Uani 1 1 d U . .
H24A H 0.2269 0.398 0.0267 0.101 Uiso 1 1 calc R . .
H24B H 0.2449 0.3258 0.0476 0.101 Uiso 1 1 calc R . .
H24C H 0.2935 0.3935 0.0598 0.101 Uiso 1 1 calc R . .
C243 C 0.0993(6) 0.3651(5) 0.0668(2) 0.072(2) Uani 1 1 d U . .
H24D H 0.0562 0.3796 0.0841 0.108 Uiso 1 1 calc R . .
H24E H 0.1011 0.3145 0.0656 0.108 Uiso 1 1 calc R . .
H24F H 0.09 0.3837 0.0407 0.108 Uiso 1 1 calc R . .
C244 C 0.1744(7) 0.4693(4) 0.0873(2) 0.074(2) Uani 1 1 d U . .
H24G H 0.1384 0.4804 0.1088 0.112 Uiso 1 1 calc R . .
H24H H 0.1544 0.4905 0.0633 0.112 Uiso 1 1 calc R . .
H24I H 0.2275 0.4874 0.093 0.112 Uiso 1 1 calc R . .
C25 C 0.1445(4) 0.3256(3) 0.14496(17) 0.0339(13) Uani 1 1 d . . .
H25 H 0.0908 0.3232 0.1366 0.041 Uiso 1 1 calc R . .
C26 C 0.1650(3) 0.2959(3) 0.18056(16) 0.0284(12) Uani 1 1 d . . .
S2 S 0.08748(8) 0.25326(7) 0.20749(4) 0.0304(3) Uani 1 1 d . . .
O31 O 0.4145(2) 0.18905(19) 0.20872(10) 0.0258(8) Uani 1 1 d . . .
C31 C 0.4387(3) 0.2013(3) 0.17323(15) 0.0273(12) Uani 1 1 d . . .
C32 C 0.4672(4) 0.1487(3) 0.14800(16) 0.0297(12) Uani 1 1 d . A .
C33 C 0.4971(4) 0.1634(3) 0.11065(16) 0.0350(13) Uani 1 1 d . . .
H33 H 0.5155 0.1263 0.0949 0.042 Uiso 1 1 calc R . .
C34 C 0.5005(4) 0.2309(4) 0.09606(18) 0.0396(15) Uani 1 1 d . . .
C341 C 0.5343(6) 0.2467(5) 0.0556(2) 0.0614(19) Uani 1 1 d U . .
C342 C 0.6228(6) 0.2186(5) 0.0535(3) 0.076(2) Uani 1 1 d U . .
H34A H 0.6458 0.2301 0.0282 0.114 Uiso 1 1 calc R . .
H34B H 0.6228 0.1683 0.057 0.114 Uiso 1 1 calc R . .
H34C H 0.6545 0.2402 0.0741 0.114 Uiso 1 1 calc R . .
C343 C 0.4883(7) 0.2095(6) 0.0254(2) 0.084(3) Uani 1 1 d U . .
H34D H 0.4342 0.2282 0.0243 0.125 Uiso 1 1 calc R . .
H34E H 0.4861 0.1601 0.0319 0.125 Uiso 1 1 calc R . .
H34F H 0.5141 0.2154 0.0002 0.125 Uiso 1 1 calc R . .
C344 C 0.5420(7) 0.3213(5) 0.0480(3) 0.085(3) Uani 1 1 d U . .
H34G H 0.568 0.3284 0.0229 0.128 Uiso 1 1 calc R . .
H34H H 0.5741 0.3426 0.0686 0.128 Uiso 1 1 calc R . .
H34I H 0.4892 0.3425 0.0476 0.128 Uiso 1 1 calc R . .
C35 C 0.4701(4) 0.2820(3) 0.12057(17) 0.0370(14) Uani 1 1 d . . .
H35 H 0.4706 0.3285 0.1117 0.044 Uiso 1 1 calc R . .
C36 C 0.4395(3) 0.2688(3) 0.15677(16) 0.0285(12) Uani 1 1 d . . .
S3 S 0.40076(8) 0.33874(7) 0.18399(3) 0.0267(3) Uani 1 1 d . . .
O41 O 0.3010(2) 0.0568(2) 0.19321(11) 0.0314(9) Uani 1 1 d D A .
H41 H 0.267(4) 0.087(4) 0.194(3) 0.08(3) Uiso 1 1 d D . .
C41 C 0.3081(3) 0.0271(3) 0.15791(15) 0.0271(11) Uani 1 1 d . . .
C42 C 0.2437(3) -0.0021(3) 0.13798(15) 0.0280(12) Uani 1 1 d . A .
C43 C 0.2544(4) -0.0327(3) 0.10211(16) 0.0293(12) Uani 1 1 d . . .
H43 H 0.2094 -0.0509 0.0889 0.035 Uiso 1 1 calc R A .
C44 C 0.3291(4) -0.0376(3) 0.08455(16) 0.0313(12) Uani 1 1 d . A .
C441 C 0.3421(4) -0.0764(4) 0.04630(18) 0.0393(14) Uani 1 1 d . . .
C442 C 0.2640(4) -0.0828(4) 0.0235(2) 0.0509(18) Uani 1 1 d . A .
H44A H 0.2278 -0.1139 0.0373 0.076 Uiso 1 1 calc R . .
H44B H 0.2751 -0.1017 -0.0024 0.076 Uiso 1 1 calc R . .
H44C H 0.2395 -0.0371 0.0209 0.076 Uiso 1 1 calc R . .
C443 C 0.4025(5) -0.0382(4) 0.02122(18) 0.0535(19) Uani 1 1 d . A .
H44D H 0.3801 0.0061 0.0128 0.08 Uiso 1 1 calc R . .
H44E H 0.4155 -0.0663 -0.0016 0.08 Uiso 1 1 calc RD . .
H44F H 0.4509 -0.0298 0.0363 0.08 Uiso 1 1 calc R . .
C444 C 0.3735(5) -0.1481(4) 0.0555(2) 0.060(2) Uani 1 1 d . A .
H44G H 0.4244 -0.1441 0.0691 0.091 Uiso 1 1 calc R . .
H44H H 0.3811 -0.1739 0.0313 0.091 Uiso 1 1 calc R . .
H44I H 0.3353 -0.1725 0.072 0.091 Uiso 1 1 calc R . .
C45 C 0.3927(3) -0.0088(3) 0.10484(15) 0.0278(11) Uani 1 1 d . . .
H45 H 0.4444 -0.0119 0.0939 0.033 Uiso 1 1 calc R A .
C46 C 0.3836(3) 0.0244(3) 0.14049(15) 0.0287(12) Uani 1 1 d . A .
S4 S 0.46779(8) 0.06124(7) 0.16394(4) 0.0280(3) Uani 1 1 d . . .
O51 O 0.1754(2) 0.2433(2) 0.29926(11) 0.0316(9) Uani 1 1 d . . .
C51 C 0.1119(3) 0.2395(3) 0.32153(16) 0.0304(12) Uani 1 1 d . . .
C52 C 0.0627(3) 0.1815(3) 0.32211(16) 0.0285(12) Uani 1 1 d . . .
C53 C -0.0053(3) 0.1787(3) 0.34476(16) 0.0294(12) Uani 1 1 d . . .
H53 H -0.0382 0.1388 0.3434 0.035 Uiso 1 1 calc R . .
C54 C -0.0270(4) 0.2327(3) 0.36953(17) 0.0330(13) Uani 1 1 d . . .
C541 C -0.1024(4) 0.2300(3) 0.39418(18) 0.0380(14) Uani 1 1 d . . .
C542 C -0.1316(5) 0.1563(4) 0.4005(2) 0.064(2) Uani 1 1 d . . .
H54A H -0.1747 0.1564 0.4196 0.096 Uiso 1 1 calc R . .
H54B H -0.0878 0.1276 0.41 0.096 Uiso 1 1 calc R . .
H54C H -0.1513 0.1375 0.3758 0.096 Uiso 1 1 calc R . .
C543 C -0.0888(5) 0.2613(5) 0.4342(2) 0.065(2) Uani 1 1 d . . .
H54D H -0.0777 0.3108 0.4317 0.097 Uiso 1 1 calc R . .
H54E H -0.0435 0.2383 0.4467 0.097 Uiso 1 1 calc R . .
H54F H -0.1364 0.2547 0.4502 0.097 Uiso 1 1 calc R . .
C544 C -0.1671(5) 0.2709(6) 0.3737(3) 0.077(3) Uani 1 1 d . . .
H54G H -0.1523 0.3199 0.3729 0.116 Uiso 1 1 calc R . .
H54H H -0.2173 0.2655 0.3877 0.116 Uiso 1 1 calc R . .
H54I H -0.1733 0.2536 0.3471 0.116 Uiso 1 1 calc R . .
C55 C 0.0220(4) 0.2912(3) 0.36921(16) 0.0332(13) Uani 1 1 d . . .
H55 H 0.0083 0.3294 0.3852 0.04 Uiso 1 1 calc R . .
C56 C 0.0897(3) 0.2955(3) 0.34643(15) 0.0292(11) Uani 1 1 d . . .
S5 S 0.14193(8) 0.37571(7) 0.34293(4) 0.0289(3) Uani 1 1 d . A .
O61 O 0.2671(2) 0.1018(2) 0.27340(10) 0.0279(8) Uani 1 1 d . . .
C61 C 0.2408(4) 0.0676(3) 0.30390(15) 0.0279(12) Uani 1 1 d . A .
C62 C 0.2924(4) 0.0273(3) 0.32735(16) 0.0310(12) Uani 1 1 d . . .
C63 C 0.2646(4) -0.0116(4) 0.35882(18) 0.0429(16) Uani 1 1 d . A .
H63 H 0.3016 -0.0374 0.3738 0.052 Uiso 1 1 calc R . .
C64 C 0.1853(5) -0.0137(4) 0.3688(2) 0.0521(18) Uani 1 1 d . . .
C641 C 0.1555(5) -0.0590(5) 0.4038(2) 0.087(2) Uani 1 1 d DU A .
C642 C 0.2167(9) -0.1010(9) 0.4246(5) 0.090(3) Uani 0.5 1 d PDU A 1
H64A H 0.2431 -0.1319 0.4061 0.136 Uiso 0.5 1 calc PR A 1
H64B H 0.1911 -0.1285 0.4449 0.136 Uiso 0.5 1 calc PR A 1
H64C H 0.2562 -0.0701 0.4363 0.136 Uiso 0.5 1 calc PR A 1
C643 C 0.0969(9) -0.0189(8) 0.4279(5) 0.075(4) Uani 0.5 1 d PDU A 1
H64D H 0.0611 0.007 0.4108 0.112 Uiso 0.5 1 calc PR A 1
H64E H 0.1254 0.0134 0.4448 0.112 Uiso 0.5 1 calc PR A 1
H64F H 0.0658 -0.051 0.4439 0.112 Uiso 0.5 1 calc PR A 1
C644 C 0.1023(10) -0.1150(8) 0.3799(5) 0.090(4) Uani 0.5 1 d PDU A 1
H64G H 0.1368 -0.142 0.3627 0.135 Uiso 0.5 1 calc PR A 1
H64H H 0.0623 -0.0907 0.3644 0.135 Uiso 0.5 1 calc PR A 1
H64I H 0.0757 -0.1462 0.3982 0.135 Uiso 0.5 1 calc PR A 1
C645 C 0.2140(8) -0.0360(8) 0.4386(4) 0.066(3) Uani 0.5 1 d PDU A 2
H64J H 0.2203 0.0144 0.4384 0.098 Uiso 0.5 1 calc PR A 2
H64K H 0.266 -0.0579 0.4351 0.098 Uiso 0.5 1 calc PR A 2
H64L H 0.1913 -0.0505 0.4635 0.098 Uiso 0.5 1 calc PR A 2
C646 C 0.0736(7) -0.0363(10) 0.4168(5) 0.079(4) Uani 0.5 1 d PDU A 2
H64M H 0.0741 0.0135 0.4222 0.118 Uiso 0.5 1 calc PR A 2
H64N H 0.0588 -0.0615 0.4404 0.118 Uiso 0.5 1 calc PR A 2
H64O H 0.035 -0.0461 0.3962 0.118 Uiso 0.5 1 calc PR A 2
C647 C 0.1669(11) -0.1345(6) 0.3974(5) 0.094(4) Uani 0.5 1 d PDU A 2
H64P H 0.2227 -0.1437 0.3911 0.141 Uiso 0.5 1 calc PR A 2
H64Q H 0.1331 -0.1499 0.3759 0.141 Uiso 0.5 1 calc PR A 2
H64R H 0.1524 -0.1598 0.4211 0.141 Uiso 0.5 1 calc PR A 2
C65 C 0.1344(4) 0.0263(4) 0.34676(18) 0.0422(15) Uani 1 1 d . A .
H65 H 0.0797 0.0275 0.3534 0.051 Uiso 1 1 calc R . .
C66 C 0.1607(4) 0.0651(3) 0.31515(16) 0.0314(12) Uani 1 1 d . . .
S6 S 0.08614(9) 0.11274(7) 0.28926(4) 0.0301(3) Uani 1 1 d . A .
O71 O 0.4151(2) 0.17490(19) 0.29502(10) 0.0295(8) Uani 1 1 d . . .
C71 C 0.4335(3) 0.1624(3) 0.33162(15) 0.0275(11) Uani 1 1 d . A .
C72 C 0.4590(3) 0.2150(3) 0.35785(16) 0.0306(12) Uani 1 1 d . . .
C73 C 0.4833(4) 0.1995(3) 0.39629(16) 0.0346(13) Uani 1 1 d . A .
H73 H 0.5008 0.236 0.4127 0.041 Uiso 1 1 calc R . .
C74 C 0.4823(4) 0.1326(3) 0.41063(16) 0.0334(13) Uani 1 1 d . . .
C741 C 0.5078(4) 0.1143(4) 0.45293(19) 0.0486(18) Uani 1 1 d . A .
C742 C 0.5350(6) 0.1753(4) 0.4749(2) 0.065(2) Uani 1 1 d . . .
H74A H 0.5505 0.1612 0.5012 0.098 Uiso 1 1 calc R A .
H74B H 0.4919 0.2093 0.4765 0.098 Uiso 1 1 calc R . .
H74C H 0.5808 0.1961 0.4617 0.098 Uiso 1 1 calc R . .
C743 C 0.4328(5) 0.0837(5) 0.4746(2) 0.067(2) Uani 1 1 d . . .
H74D H 0.4469 0.0728 0.5015 0.101 Uiso 1 1 calc R A .
H74E H 0.4151 0.0416 0.4614 0.101 Uiso 1 1 calc R . .
H74F H 0.3898 0.1179 0.4744 0.101 Uiso 1 1 calc R . .
C744 C 0.5685(5) 0.0567(4) 0.4518(2) 0.056(2) Uani 1 1 d . . .
H74G H 0.6176 0.0737 0.4398 0.084 Uiso 1 1 calc R A .
H74H H 0.5476 0.0179 0.4366 0.084 Uiso 1 1 calc R . .
H74I H 0.5797 0.0411 0.4784 0.084 Uiso 1 1 calc R . .
C75 C 0.4550(4) 0.0809(3) 0.38536(16) 0.0345(13) Uani 1 1 d . A .
H75 H 0.4527 0.0344 0.3943 0.041 Uiso 1 1 calc R . .
C76 C 0.4314(3) 0.0955(3) 0.34793(16) 0.0313(12) Uani 1 1 d . . .
S7 S 0.39719(9) 0.02502(7) 0.31892(4) 0.0293(3) Uani 1 1 d . A .
O81 O 0.2974(2) 0.3078(2) 0.31068(11) 0.0305(8) Uani 1 1 d D . .
H81 H 0.2512(18) 0.302(5) 0.306(3) 0.07(3) Uiso 1 1 d D . .
C81 C 0.3024(3) 0.3359(3) 0.34653(15) 0.0262(11) Uani 1 1 d . A .
C82 C 0.2371(3) 0.3637(3) 0.36579(15) 0.0281(12) Uani 1 1 d . . .
C83 C 0.2447(4) 0.3933(3) 0.40278(16) 0.0293(12) Uani 1 1 d . A .
H83 H 0.199 0.4115 0.4154 0.035 Uiso 1 1 calc R . .
C84 C 0.3187(4) 0.3964(3) 0.42133(16) 0.0300(12) Uani 1 1 d . . .
C841 C 0.3289(4) 0.4326(3) 0.46119(17) 0.0373(14) Uani 1 1 d . A .
C842 C 0.2495(4) 0.4412(4) 0.48233(18) 0.0467(17) Uani 1 1 d . . .
H84A H 0.2589 0.4608 0.5082 0.07 Uiso 1 1 calc R A .
H84B H 0.2237 0.396 0.4849 0.07 Uiso 1 1 calc R . .
H84C H 0.2152 0.4724 0.4674 0.07 Uiso 1 1 calc R . .
C843 C 0.3835(4) 0.3894(4) 0.48746(18) 0.0440(16) Uani 1 1 d . . .
H84D H 0.4351 0.3832 0.4748 0.066 Uiso 1 1 calc R A .
H84E H 0.3592 0.3441 0.4921 0.066 Uiso 1 1 calc R . .
H84F H 0.3909 0.4134 0.5123 0.066 Uiso 1 1 calc R . .
C844 C 0.3645(4) 0.5044(3) 0.4537(2) 0.0427(15) Uani 1 1 d . . .
H84G H 0.3754 0.5272 0.4786 0.064 Uiso 1 1 calc R A .
H84H H 0.3268 0.5322 0.4387 0.064 Uiso 1 1 calc R . .
H84I H 0.4142 0.4995 0.4391 0.064 Uiso 1 1 calc R . .
C85 C 0.3834(4) 0.3699(3) 0.40166(16) 0.0302(12) Uani 1 1 d . A .
H85 H 0.4345 0.3733 0.4132 0.036 Uiso 1 1 calc R . .
C86 C 0.3764(3) 0.3380(3) 0.36516(15) 0.0276(12) Uani 1 1 d . . .
S8 S 0.46217(8) 0.30254(7) 0.34203(4) 0.0294(3) Uani 1 1 d . A .
C101 C 0.2762(5) 0.1812(4) 0.1018(2) 0.0540(19) Uani 1 1 d . . .
H10A H 0.2437 0.1935 0.1244 0.081 Uiso 1 1 calc R . .
H10B H 0.3125 0.2193 0.0957 0.081 Uiso 1 1 calc R . .
H10C H 0.3069 0.1394 0.1076 0.081 Uiso 1 1 calc R . .
C102 C 0.2611(7) 0.1471(7) 0.0329(3) 0.097(4) Uani 1 1 d . . .
H10D H 0.2209 0.1248 0.0165 0.146 Uiso 1 1 calc R . .
H10E H 0.3042 0.1143 0.0382 0.146 Uiso 1 1 calc R . .
H10F H 0.2825 0.1876 0.0194 0.146 Uiso 1 1 calc R . .
N10 N 0.2253(3) 0.1684(3) 0.06895(15) 0.0393(12) Uani 1 1 d . . .
C10 C 0.1476(5) 0.1741(5) 0.0715(2) 0.057(2) Uani 1 1 d . . .
H10 H 0.1259 0.1846 0.0963 0.068 Uiso 1 1 calc R . .
O10 O 0.1016(5) 0.1668(6) 0.04466(18) 0.134(4) Uani 1 1 d . . .
C201 C 0.2583(5) 0.1711(4) 0.39554(19) 0.0476(17) Uani 1 1 d . . .
H20A H 0.3156 0.1797 0.3965 0.071 Uiso 1 1 calc R . .
H20B H 0.2355 0.1943 0.3728 0.071 Uiso 1 1 calc R . .
H20C H 0.2486 0.1212 0.3936 0.071 Uiso 1 1 calc R . .
C202 C 0.1379(5) 0.1893(5) 0.4349(2) 0.063(2) Uani 1 1 d . . .
H20D H 0.1234 0.1948 0.4623 0.094 Uiso 1 1 calc R . .
H20E H 0.1225 0.1431 0.426 0.094 Uiso 1 1 calc R . .
H20F H 0.1103 0.2243 0.4194 0.094 Uiso 1 1 calc R . .
N20 N 0.2213(3) 0.1977(3) 0.43065(15) 0.0416(13) Uani 1 1 d . . .
C20 C 0.2635(5) 0.2339(4) 0.45634(19) 0.0510(18) Uani 1 1 d . . .
H20 H 0.3178 0.2415 0.4501 0.061 Uiso 1 1 calc R . .
O20 O 0.2402(5) 0.2582(3) 0.48688(18) 0.083(2) Uani 1 1 d . . .
C301 C 0.3139(6) -0.1676(5) 0.1884(3) 0.077(3) Uani 1 1 d . . .
H30A H 0.3652 -0.1831 0.1782 0.116 Uiso 1 1 calc R . .
H30B H 0.2804 -0.1516 0.1669 0.116 Uiso 1 1 calc R . .
H30C H 0.2876 -0.2061 0.2018 0.116 Uiso 1 1 calc R . .
C302 C 0.2633(5) -0.0930(5) 0.2407(2) 0.066(2) Uani 1 1 d . . .
H30D H 0.2839 -0.0614 0.2606 0.098 Uiso 1 1 calc R . .
H30E H 0.2418 -0.1344 0.2533 0.098 Uiso 1 1 calc RD . .
H30F H 0.2212 -0.0699 0.226 0.098 Uiso 1 1 calc R . .
N30 N 0.3262(4) -0.1124(3) 0.21504(18) 0.0526(16) Uani 1 1 d . . .
C30 C 0.3981(4) -0.0800(3) 0.21542(19) 0.0417(15) Uani 1 1 d . A .
H30 H 0.438 -0.0961 0.1982 0.05 Uiso 1 1 calc R . .
O30 O 0.4135(3) -0.0330(2) 0.23606(12) 0.0415(10) Uani 1 1 d . . .
C401 C 0.6382(6) 0.1515(5) 0.3100(3) 0.069(2) Uani 1 1 d . . .
H40A H 0.6908 0.16 0.2987 0.104 Uiso 1 1 calc R . .
H40B H 0.6376 0.1673 0.337 0.104 Uiso 1 1 calc R . .
H40C H 0.5979 0.1767 0.2951 0.104 Uiso 1 1 calc R . .
C402 C 0.6607(5) 0.0349(5) 0.3376(2) 0.066(2) Uani 1 1 d . . .
H40D H 0.6432 -0.0129 0.3336 0.099 Uiso 1 1 calc R . .
H40E H 0.6463 0.0499 0.3638 0.099 Uiso 1 1 calc R . .
H40F H 0.7184 0.0376 0.3344 0.099 Uiso 1 1 calc R . .
N40 N 0.6216(3) 0.0805(3) 0.30874(15) 0.0420(13) Uani 1 1 d . . .
C40 C 0.5745(4) 0.0503(4) 0.2825(2) 0.0424(15) Uani 1 1 d . A .
H40 H 0.5679 0.0015 0.2836 0.051 Uiso 1 1 calc R . .
O40 O 0.5393(2) 0.0825(2) 0.25712(11) 0.0362(9) Uani 1 1 d . . .
C501 C 0.6651(8) 0.3203(7) 0.1684(4) 0.051(3) Uani 0.625(18) 1 d P B 1
H50A H 0.6547 0.3009 0.1426 0.076 Uiso 0.625(18) 1 calc PR B 1
H50B H 0.7225 0.3214 0.173 0.076 Uiso 0.625(18) 1 calc PR B 1
H50C H 0.6437 0.3674 0.1697 0.076 Uiso 0.625(18) 1 calc PR B 1
C502 C 0.6423(9) 0.2082(7) 0.2007(5) 0.053(4) Uani 0.625(18) 1 d P B 1
H50D H 0.6051 0.1861 0.2187 0.08 Uiso 0.625(18) 1 calc PR B 1
H50E H 0.6968 0.2018 0.21 0.08 Uiso 0.625(18) 1 calc PR B 1
H50F H 0.6368 0.1872 0.1749 0.08 Uiso 0.625(18) 1 calc PR B 1
N50 N 0.6260(3) 0.2764(3) 0.19841(16) 0.0413(13) Uani 1 1 d . . .
C50 C 0.5738(5) 0.3087(5) 0.2219(3) 0.030(3) Uani 0.625(18) 1 d P A 1
H50 H 0.5662 0.3569 0.218 0.036 Uiso 0.625(18) 1 calc PR B 1
O50 O 0.5366(3) 0.2821(3) 0.24713(13) 0.0398(10) Uani 1 1 d . . .
C503 C 0.6272(16) 0.3404(10) 0.1843(6) 0.050(6) Uani 0.375(18) 1 d P B 2
H50G H 0.5783 0.3645 0.1918 0.075 Uiso 0.375(18) 1 calc PR B 2
H50H H 0.6308 0.3386 0.1559 0.075 Uiso 0.375(18) 1 calc PR B 2
H50I H 0.6732 0.3652 0.1947 0.075 Uiso 0.375(18) 1 calc PR B 2
C504 C 0.665(2) 0.2136(16) 0.1792(9) 0.081(10) Uani 0.375(18) 1 d P B 2
H50J H 0.6553 0.1725 0.1952 0.122 Uiso 0.375(18) 1 calc PR B 2
H50K H 0.7218 0.2215 0.1766 0.122 Uiso 0.375(18) 1 calc PR B 2
H50L H 0.6413 0.2066 0.1534 0.122 Uiso 0.375(18) 1 calc PR B 2
C50' C 0.5761(12) 0.2506(11) 0.2266(5) 0.047(7) Uani 0.375(18) 1 d P A 2
H50' H 0.5741 0.2017 0.2292 0.056 Uiso 0.375(18) 1 calc PR B 2
C601 C 0.2612(5) 0.4499(4) 0.2567(2) 0.0561(18) Uani 1 1 d U . .
H60A H 0.2675 0.4 0.2528 0.084 Uiso 1 1 calc R . .
H60B H 0.2702 0.4741 0.2321 0.084 Uiso 1 1 calc R . .
H60C H 0.2073 0.4596 0.266 0.084 Uiso 1 1 calc R . .
C602 C 0.2946(6) 0.5288(5) 0.3109(3) 0.076(2) Uani 1 1 d U . .
H60D H 0.3351 0.5353 0.331 0.114 Uiso 1 1 calc R . .
H60E H 0.2438 0.517 0.3231 0.114 Uiso 1 1 calc R . .
H60F H 0.2888 0.5717 0.296 0.114 Uiso 1 1 calc R . .
N60 N 0.3185(4) 0.4737(3) 0.28537(18) 0.0489(13) Uani 1 1 d U . .
C60 C 0.3916(4) 0.4447(3) 0.28859(18) 0.0391(14) Uani 1 1 d . A .
H60 H 0.4274 0.4624 0.3074 0.047 Uiso 1 1 calc R . .
O60 O 0.4127(3) 0.3973(2) 0.26847(12) 0.0378(10) Uani 1 1 d . . .
C701 C 0.0892(5) 0.4991(7) 0.2080(2) 0.065(3) Uani 0.775(7) 1 d P . .
H70A H 0.1143 0.4542 0.2131 0.098 Uiso 0.775(7) 1 calc PR . .
H70B H 0.1167 0.5221 0.1865 0.098 Uiso 0.775(7) 1 calc PR . .
H70C H 0.0333 0.4921 0.2011 0.098 Uiso 0.775(7) 1 calc PR . .
C702 C 0.0496(6) 0.5256(5) 0.2742(3) 0.053(3) Uani 0.775(7) 1 d P . .
H70D H -0.007 0.5241 0.2678 0.08 Uiso 0.775(7) 1 calc PR . .
H70E H 0.0592 0.5622 0.2934 0.08 Uiso 0.775(7) 1 calc PR . .
H70F H 0.0659 0.4809 0.2851 0.08 Uiso 0.775(7) 1 calc PR . .
N70 N 0.0940(6) 0.5393(6) 0.2404(2) 0.067(3) Uani 0.775(7) 1 d P . .
C70 C 0.1355(7) 0.5985(7) 0.2372(4) 0.069(3) Uani 0.775(7) 1 d P . .
H70 H 0.1364 0.6287 0.259 0.083 Uiso 0.775(7) 1 calc PR . .
O70 O 0.1716(6) 0.6160(7) 0.2085(3) 0.109(4) Uani 0.775(7) 1 d P . .
C801 C 0.0899(7) 0.8760(9) 0.2873(4) 0.099(6) Uani 0.775(7) 1 d P . .
H80A H 0.1216 0.9166 0.2803 0.148 Uiso 0.775(7) 1 calc PR . .
H80B H 0.1134 0.8535 0.3101 0.148 Uiso 0.775(7) 1 calc PR . .
H80C H 0.0355 0.8905 0.2934 0.148 Uiso 0.775(7) 1 calc PR . .
C802 C 0.0396(8) 0.8449(7) 0.2235(3) 0.068(3) Uani 0.775(7) 1 d P . .
H80D H -0.0161 0.8455 0.2319 0.102 Uiso 0.775(7) 1 calc PR . .
H80E H 0.0465 0.8102 0.203 0.102 Uiso 0.775(7) 1 calc PR . .
H80F H 0.0542 0.8906 0.2135 0.102 Uiso 0.775(7) 1 calc PR . .
N80 N 0.0886(6) 0.8282(6) 0.2553(2) 0.070(3) Uani 0.775(7) 1 d P . .
C80 C 0.1254(9) 0.7683(8) 0.2570(4) 0.082(4) Uani 0.775(7) 1 d P . .
H80 H 0.123 0.7387 0.235 0.098 Uiso 0.775(7) 1 calc PR . .
O80 O 0.1642(7) 0.7480(7) 0.2865(4) 0.122(4) Uani 0.775(7) 1 d P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O11 2.076(4) . ?
Mn1 O51 2.083(4) . ?
Mn1 O21 2.120(4) . ?
Mn1 O61 2.127(4) . ?
Mn1 S6 2.6916(16) . ?
Mn1 S2 2.7199(17) . ?
Ca1 O31 2.300(4) . ?
Ca1 O30 2.373(5) . ?
Ca1 O40 2.396(4) . ?
Ca1 O71 2.450(4) . ?
Ca1 O61 2.472(4) . ?
Ca1 O41 2.479(4) . ?
Ca1 S7 2.8696(16) . ?
Ca1 S4 3.0177(16) . ?
Ca2 O71 2.316(4) . ?
Ca2 O60 2.369(4) . ?
Ca2 O50 2.383(5) . ?
Ca2 O31 2.467(4) . ?
Ca2 O21 2.487(4) . ?
Ca2 O81 2.497(4) . ?
Ca2 S3 2.8918(16) . ?
Ca2 S8 3.0586(17) . ?
O11 C11 1.325(7) . ?
C11 C12 1.409(8) . ?
C11 C16 1.414(8) . ?
C12 C13 1.388(8) . ?
C12 S2 1.788(6) . ?
C13 C14 1.399(9) . ?
C13 H13 0.95 . ?
C14 C15 1.391(9) . ?
C14 C141 1.572(8) . ?
C141 C143 1.500(8) . ?
C141 C145 1.508(8) . ?
C141 C147 1.521(8) . ?
C141 C142 1.545(8) . ?
C141 C144 1.551(8) . ?
C141 C146 1.578(8) . ?
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 . ?
C145 H14J 0.98 . ?
C145 H14K 0.98 . ?
C145 H14L 0.98 . ?
C146 H14M 0.98 . ?
C146 H14N 0.98 . ?
C146 H14O 0.98 . ?
C147 H14P 0.98 . ?
C147 H14Q 0.98 . ?
C147 H14R 0.98 . ?
C15 C16 1.398(8) . ?
C15 H15 0.95 . ?
C16 S1 1.774(6) . ?
S1 C42 1.797(6) . ?
O21 C21 1.314(7) . ?
C21 C26 1.422(8) . ?
C21 C22 1.431(8) . ?
C22 C23 1.405(8) . ?
C22 S3 1.777(6) . ?
C23 C24 1.376(9) . ?
C23 H23 0.95 . ?
C24 C25 1.391(9) . ?
C24 C241 1.539(8) . ?
C241 C244 1.495(11) . ?
C241 C243 1.532(11) . ?
C241 C242 1.541(11) . ?
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 1.398(8) . ?
C25 H25 0.95 . ?
C26 S2 1.800(6) . ?
O31 C31 1.310(6) . ?
C31 C32 1.421(8) . ?
C31 C36 1.423(8) . ?
C32 C33 1.410(8) . ?
C32 S4 1.778(6) . ?
C33 C34 1.400(10) . ?
C33 H33 0.95 . ?
C34 C35 1.396(9) . ?
C34 C341 1.537(9) . ?
C341 C344 1.471(13) . ?
C341 C343 1.481(13) . ?
C341 C342 1.588(14) . ?
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 1.372(8) . ?
C35 H35 0.95 . ?
C36 S3 1.769(6) . ?
O41 C41 1.349(6) . ?
O41 H41 0.82(4) . ?
C41 C42 1.402(8) . ?
C41 C46 1.405(8) . ?
C42 C43 1.381(8) . ?
C43 C44 1.399(8) . ?
C43 H43 0.95 . ?
C44 C45 1.395(8) . ?
C44 C441 1.531(8) . ?
C441 C444 1.516(11) . ?
C441 C443 1.525(10) . ?
C441 C442 1.536(9) . ?
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(8) . ?
C45 H45 0.95 . ?
C46 S4 1.781(6) . ?
O51 C51 1.316(7) . ?
C51 C52 1.395(8) . ?
C51 C56 1.431(8) . ?
C52 C53 1.387(8) . ?
C52 S6 1.789(6) . ?
C53 C54 1.397(8) . ?
C53 H53 0.95 . ?
C54 C55 1.400(9) . ?
C54 C541 1.527(8) . ?
C541 C544 1.520(11) . ?
C541 C543 1.524(10) . ?
C541 C542 1.523(10) . ?
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 1.386(8) . ?
C55 H55 0.95 . ?
C56 S5 1.786(6) . ?
S5 C82 1.799(6) . ?
O61 C61 1.317(6) . ?
C61 C66 1.404(8) . ?
C61 C62 1.419(8) . ?
C62 C63 1.400(8) . ?
C62 S7 1.788(6) . ?
C63 C64 1.379(11) . ?
C63 H63 0.95 . ?
C64 C65 1.382(10) . ?
C64 C641 1.570(10) . ?
C641 C647 1.490(9) . ?
C641 C642 1.494(9) . ?
C641 C643 1.505(9) . ?
C641 C646 1.514(9) . ?
C641 C645 1.614(9) . ?
C641 C644 1.630(9) . ?
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 . ?
C645 H64J 0.98 . ?
C645 H64K 0.98 . ?
C645 H64L 0.98 . ?
C646 H64M 0.98 . ?
C646 H64N 0.98 . ?
C646 H64O 0.98 . ?
C647 H64P 0.98 . ?
C647 H64Q 0.98 . ?
C647 H64R 0.98 . ?
C65 C66 1.394(8) . ?
C65 H65 0.95 . ?
C66 S6 1.793(6) . ?
O71 C71 1.320(7) . ?
C71 C76 1.410(8) . ?
C71 C72 1.426(8) . ?
C72 C73 1.417(8) . ?
C72 S8 1.779(6) . ?
C73 C74 1.385(9) . ?
C73 H73 0.95 . ?
C74 C75 1.402(9) . ?
C74 C741 1.560(8) . ?
C741 C742 1.475(11) . ?
C741 C744 1.512(11) . ?
C741 C743 1.582(11) . ?
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 1.378(8) . ?
C75 H75 0.95 . ?
C76 S7 1.786(6) . ?
O81 C81 1.351(7) . ?
O81 H81 0.80(4) . ?
C81 C82 1.391(8) . ?
C81 C86 1.403(8) . ?
C82 C83 1.403(8) . ?
C83 C84 1.401(8) . ?
C83 H83 0.95 . ?
C84 C85 1.383(8) . ?
C84 C841 1.550(8) . ?
C841 C842 1.531(9) . ?
C841 C844 1.533(9) . ?
C841 C843 1.535(9) . ?
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 . ?
C85 C86 1.405(8) . ?
C85 H85 0.95 . ?
C86 S8 1.785(6) . ?
C101 N10 1.439(9) . ?
C101 H10A 0.98 . ?
C101 H10B 0.98 . ?
C101 H10C 0.98 . ?
C102 N10 1.440(10) . ?
C102 H10D 0.98 . ?
C102 H10E 0.98 . ?
C102 H10F 0.98 . ?
N10 C10 1.315(10) . ?
C10 O10 1.216(9) . ?
C10 H10 0.95 . ?
C201 N20 1.454(9) . ?
C201 H20A 0.98 . ?
C201 H20B 0.98 . ?
C201 H20C 0.98 . ?
C202 N20 1.420(10) . ?
C202 H20D 0.98 . ?
C202 H20E 0.98 . ?
C202 H20F 0.98 . ?
N20 C20 1.333(9) . ?
C20 O20 1.217(9) . ?
C20 H20 0.95 . ?
C301 N30 1.422(11) . ?
C301 H30A 0.98 . ?
C301 H30B 0.98 . ?
C301 H30C 0.98 . ?
C302 N30 1.429(10) . ?
C302 H30D 0.98 . ?
C302 H30E 0.98 . ?
C302 H30F 0.98 . ?
N30 C30 1.362(10) . ?
C30 O30 1.183(8) . ?
C30 H30 0.95 . ?
C401 N40 1.402(10) . ?
C401 H40A 0.98 . ?
C401 H40B 0.98 . ?
C401 H40C 0.98 . ?
C402 N40 1.481(9) . ?
C402 H40D 0.98 . ?
C402 H40E 0.98 . ?
C402 H40F 0.98 . ?
N40 C40 1.335(9) . ?
C40 O40 1.227(8) . ?
C40 H40 0.95 . ?
C501 N50 1.491(13) . ?
C501 H50A 0.98 . ?
C501 H50B 0.98 . ?
C501 H50C 0.98 . ?
C502 N50 1.348(15) . ?
C502 H50D 0.98 . ?
C502 H50E 0.98 . ?
C502 H50F 0.98 . ?
N50 C503 1.329(19) . ?
N50 C50 1.349(11) . ?
N50 C50' 1.377(19) . ?
N50 C504 1.53(3) . ?
C50 O50 1.187(11) . ?
C50 H50 0.95 . ?
O50 C50' 1.15(2) . ?
C503 H50G 0.98 . ?
C503 H50H 0.98 . ?
C503 H50I 0.98 . ?
C504 H50J 0.98 . ?
C504 H50K 0.98 . ?
C504 H50L 0.98 . ?
C50' H50' 0.95 . ?
C601 N60 1.454(10) . ?
C601 H60A 0.98 . ?
C601 H60B 0.98 . ?
C601 H60C 0.98 . ?
C602 N60 1.438(10) . ?
C602 H60D 0.98 . ?
C602 H60E 0.98 . ?
C602 H60F 0.98 . ?
N60 C60 1.357(9) . ?
C60 O60 1.202(8) . ?
C60 H60 0.95 . ?
C701 N70 1.362(13) . ?
C701 H70A 0.98 . ?
C701 H70B 0.98 . ?
C701 H70C 0.98 . ?
C702 N70 1.410(13) . ?
C702 H70D 0.98 . ?
C702 H70E 0.98 . ?
C702 H70F 0.98 . ?
N70 C70 1.345(16) . ?
C70 O70 1.208(15) . ?
C70 H70 0.95 . ?
C801 N80 1.440(15) . ?
C801 H80A 0.98 . ?
C801 H80B 0.98 . ?
C801 H80C 0.98 . ?
C802 N80 1.408(14) . ?
C802 H80D 0.98 . ?
C802 H80E 0.98 . ?
C802 H80F 0.98 . ?
N80 C80 1.315(17) . ?
C80 O80 1.270(18) . ?
C80 H80 0.95 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Mn1 O51 160.83(17) . . ?
O11 Mn1 O21 102.48(16) . . ?
O51 Mn1 O21 88.22(15) . . ?
O11 Mn1 O61 88.59(15) . . ?
O51 Mn1 O61 101.69(16) . . ?
O21 Mn1 O61 113.92(16) . . ?
O11 Mn1 S6 91.05(12) . . ?
O51 Mn1 S6 75.31(11) . . ?
O21 Mn1 S6 161.05(12) . . ?
O61 Mn1 S6 79.20(11) . . ?
O11 Mn1 S2 74.53(11) . . ?
O51 Mn1 S2 92.41(13) . . ?
O21 Mn1 S2 78.54(11) . . ?
O61 Mn1 S2 161.19(12) . . ?
S6 Mn1 S2 92.62(5) . . ?
O31 Ca1 O30 140.32(15) . . ?
O31 Ca1 O40 92.09(14) . . ?
O30 Ca1 O40 83.05(16) . . ?
O31 Ca1 O71 77.79(13) . . ?
O30 Ca1 O71 138.09(14) . . ?
O40 Ca1 O71 77.82(14) . . ?
O31 Ca1 O61 103.02(14) . . ?
O30 Ca1 O61 103.70(15) . . ?
O40 Ca1 O61 144.03(14) . . ?
O71 Ca1 O61 73.90(13) . . ?
O31 Ca1 O41 85.14(14) . . ?
O30 Ca1 O41 75.22(15) . . ?
O40 Ca1 O41 141.38(14) . . ?
O71 Ca1 O41 138.12(14) . . ?
O61 Ca1 O41 73.19(13) . . ?
O31 Ca1 S7 146.59(10) . . ?
O30 Ca1 S7 71.21(11) . . ?
O40 Ca1 S7 79.55(10) . . ?
O71 Ca1 S7 68.85(9) . . ?
O61 Ca1 S7 69.83(9) . . ?
O41 Ca1 S7 121.15(11) . . ?
O31 Ca1 S4 68.40(10) . . ?
O30 Ca1 S4 72.06(11) . . ?
O40 Ca1 S4 78.29(10) . . ?
O71 Ca1 S4 137.40(10) . . ?
O61 Ca1 S4 137.61(10) . . ?
O41 Ca1 S4 64.88(10) . . ?
S7 Ca1 S4 138.88(5) . . ?
O71 Ca2 O60 139.60(14) . . ?
O71 Ca2 O50 90.80(16) . . ?
O60 Ca2 O50 82.71(17) . . ?
O71 Ca2 O31 77.16(12) . . ?
O60 Ca2 O31 138.52(13) . . ?
O50 Ca2 O31 77.44(15) . . ?
O71 Ca2 O21 106.43(14) . . ?
O60 Ca2 O21 102.57(15) . . ?
O50 Ca2 O21 142.45(14) . . ?
O31 Ca2 O21 74.43(13) . . ?
O71 Ca2 O81 86.15(14) . . ?
O60 Ca2 O81 75.43(14) . . ?
O50 Ca2 O81 141.67(15) . . ?
O31 Ca2 O81 138.11(14) . . ?
O21 Ca2 O81 74.00(13) . . ?
O71 Ca2 S3 145.11(10) . . ?
O60 Ca2 S3 72.21(10) . . ?
O50 Ca2 S3 77.91(11) . . ?
O31 Ca2 S3 68.22(9) . . ?
O21 Ca2 S3 68.85(9) . . ?
O81 Ca2 S3 122.79(11) . . ?
O71 Ca2 S8 67.69(10) . . ?
O60 Ca2 S8 71.92(11) . . ?
O50 Ca2 S8 79.62(11) . . ?
O31 Ca2 S8 137.35(10) . . ?
O21 Ca2 S8 137.65(10) . . ?
O81 Ca2 S8 63.90(10) . . ?
S3 Ca2 S8 139.56(6) . . ?
C11 O11 Mn1 127.2(3) . . ?
O11 C11 C12 121.1(5) . . ?
O11 C11 C16 121.8(5) . . ?
C12 C11 C16 117.1(5) . . ?
C13 C12 C11 121.7(5) . . ?
C13 C12 S2 121.0(5) . . ?
C11 C12 S2 117.3(4) . . ?
C12 C13 C14 121.5(6) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 116.9(5) . . ?
C15 C14 C141 122.0(5) . . ?
C13 C14 C141 121.2(6) . . ?
C145 C141 C147 113.9(7) . . ?
C143 C141 C142 112.4(7) . . ?
C143 C141 C144 112.3(7) . . ?
C142 C141 C144 107.4(6) . . ?
C143 C141 C14 113.1(8) . . ?
C145 C141 C14 112.8(8) . . ?
C147 C141 C14 104.9(8) . . ?
C142 C141 C14 105.2(7) . . ?
C144 C141 C14 106.0(6) . . ?
C145 C141 C146 109.1(7) . . ?
C147 C141 C146 108.2(7) . . ?
C14 C141 C146 107.6(7) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
C141 C145 H14J 109.5 . . ?
C141 C145 H14K 109.5 . . ?
H14J C145 H14K 109.5 . . ?
C141 C145 H14L 109.5 . . ?
H14J C145 H14L 109.5 . . ?
H14K C145 H14L 109.5 . . ?
C141 C146 H14M 109.5 . . ?
C141 C146 H14N 109.5 . . ?
H14M C146 H14N 109.5 . . ?
C141 C146 H14O 109.5 . . ?
H14M C146 H14O 109.5 . . ?
H14N C146 H14O 109.5 . . ?
C141 C147 H14P 109.5 . . ?
C141 C147 H14Q 109.5 . . ?
H14P C147 H14Q 109.5 . . ?
C141 C147 H14R 109.5 . . ?
H14P C147 H14R 109.5 . . ?
H14Q C147 H14R 109.5 . . ?
C14 C15 C16 122.8(6) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C11 119.9(5) . . ?
C15 C16 S1 119.7(4) . . ?
C11 C16 S1 120.0(4) . . ?
C16 S1 C42 107.4(3) . . ?
C21 O21 Mn1 118.6(3) . . ?
C21 O21 Ca2 127.3(3) . . ?
Mn1 O21 Ca2 112.16(16) . . ?
O21 C21 C26 124.7(5) . . ?
O21 C21 C22 121.9(5) . . ?
C26 C21 C22 113.5(5) . . ?
C23 C22 C21 122.2(5) . . ?
C23 C22 S3 117.0(4) . . ?
C21 C22 S3 120.6(4) . . ?
C24 C23 C22 122.8(5) . . ?
C24 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C23 C24 C25 116.1(5) . . ?
C23 C24 C241 120.3(6) . . ?
C25 C24 C241 123.5(6) . . ?
C244 C241 C243 110.1(7) . . ?
C244 C241 C24 109.5(6) . . ?
C243 C241 C24 111.0(6) . . ?
C244 C241 C242 108.7(7) . . ?
C243 C241 C242 106.6(7) . . ?
C24 C241 C242 111.0(6) . . ?
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 122.5(6) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C21 122.8(5) . . ?
C25 C26 S2 117.5(5) . . ?
C21 C26 S2 119.7(4) . . ?
C12 S2 C26 101.3(3) . . ?
C12 S2 Mn1 95.00(19) . . ?
C26 S2 Mn1 90.50(19) . . ?
C31 O31 Ca1 132.4(4) . . ?
C31 O31 Ca2 125.7(3) . . ?
Ca1 O31 Ca2 101.01(13) . . ?
O31 C31 C32 123.1(5) . . ?
O31 C31 C36 122.7(5) . . ?
C32 C31 C36 114.2(5) . . ?
C33 C32 C31 122.3(5) . . ?
C33 C32 S4 118.0(5) . . ?
C31 C32 S4 119.6(4) . . ?
C34 C33 C32 121.9(6) . . ?
C34 C33 H33 119 . . ?
C32 C33 H33 119 . . ?
C35 C34 C33 115.3(5) . . ?
C35 C34 C341 122.9(6) . . ?
C33 C34 C341 121.8(6) . . ?
C344 C341 C343 113.5(9) . . ?
C344 C341 C34 112.8(7) . . ?
C343 C341 C34 110.2(7) . . ?
C344 C341 C342 104.1(8) . . ?
C343 C341 C342 107.1(8) . . ?
C34 C341 C342 108.7(7) . . ?
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 123.8(6) . . ?
C36 C35 H35 118.1 . . ?
C34 C35 H35 118.1 . . ?
C35 C36 C31 122.3(5) . . ?
C35 C36 S3 118.6(5) . . ?
C31 C36 S3 119.1(4) . . ?
C36 S3 C22 100.3(3) . . ?
C36 S3 Ca2 99.76(19) . . ?
C22 S3 Ca2 100.55(18) . . ?
C41 O41 Ca1 132.5(3) . . ?
C41 O41 H41 113(7) . . ?
Ca1 O41 H41 106(7) . . ?
O41 C41 C42 123.0(5) . . ?
O41 C41 C46 118.7(5) . . ?
C42 C41 C46 118.3(5) . . ?
C43 C42 C41 120.7(5) . . ?
C43 C42 S1 116.6(4) . . ?
C41 C42 S1 122.2(4) . . ?
C42 C43 C44 122.2(5) . . ?
C42 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
C45 C44 C43 116.5(5) . . ?
C45 C44 C441 121.1(5) . . ?
C43 C44 C441 122.3(5) . . ?
C444 C441 C443 109.1(6) . . ?
C444 C441 C44 108.5(5) . . ?
C443 C441 C44 110.2(5) . . ?
C444 C441 C442 109.3(6) . . ?
C443 C441 C442 108.7(6) . . ?
C44 C441 C442 111.0(5) . . ?
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 122.7(5) . . ?
C46 C45 H45 118.7 . . ?
C44 C45 H45 118.7 . . ?
C45 C46 C41 119.6(5) . . ?
C45 C46 S4 119.7(4) . . ?
C41 C46 S4 120.7(4) . . ?
C32 S4 C46 103.7(3) . . ?
C32 S4 Ca1 96.49(19) . . ?
C46 S4 Ca1 100.37(19) . . ?
C51 O51 Mn1 126.2(4) . . ?
O51 C51 C52 122.3(5) . . ?
O51 C51 C56 121.3(5) . . ?
C52 C51 C56 116.4(5) . . ?
C53 C52 C51 122.0(5) . . ?
C53 C52 S6 120.6(4) . . ?
C51 C52 S6 117.2(4) . . ?
C52 C53 C54 122.0(5) . . ?
C52 C53 H53 119 . . ?
C54 C53 H53 119 . . ?
C53 C54 C55 116.4(5) . . ?
C53 C54 C541 122.1(6) . . ?
C55 C54 C541 121.4(5) . . ?
C544 C541 C543 108.8(7) . . ?
C544 C541 C542 108.7(7) . . ?
C543 C541 C542 106.9(6) . . ?
C544 C541 C54 108.6(5) . . ?
C543 C541 C54 111.5(6) . . ?
C542 C541 C54 112.3(5) . . ?
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 122.5(5) . . ?
C56 C55 H55 118.7 . . ?
C54 C55 H55 118.7 . . ?
C55 C56 C51 120.6(5) . . ?
C55 C56 S5 119.7(4) . . ?
C51 C56 S5 119.2(4) . . ?
C56 S5 C82 107.2(3) . . ?
C61 O61 Mn1 119.4(4) . . ?
C61 O61 Ca1 125.6(4) . . ?
Mn1 O61 Ca1 114.62(16) . . ?
O61 C61 C66 124.0(5) . . ?
O61 C61 C62 121.6(5) . . ?
C66 C61 C62 114.3(5) . . ?
C63 C62 C61 122.1(6) . . ?
C63 C62 S7 116.3(5) . . ?
C61 C62 S7 121.6(4) . . ?
C64 C63 C62 122.2(6) . . ?
C64 C63 H63 118.9 . . ?
C62 C63 H63 118.9 . . ?
C63 C64 C65 116.4(6) . . ?
C63 C64 C641 121.1(7) . . ?
C65 C64 C641 122.4(7) . . ?
C642 C641 C643 117.9(8) . . ?
C647 C641 C646 116.4(8) . . ?
C647 C641 C64 113.1(9) . . ?
C642 C641 C64 116.7(9) . . ?
C643 C641 C64 110.2(9) . . ?
C646 C641 C64 110.8(9) . . ?
C647 C641 C645 107.5(7) . . ?
C646 C641 C645 104.8(7) . . ?
C64 C641 C645 102.9(7) . . ?
C642 C641 C644 105.1(7) . . ?
C643 C641 C644 105.1(7) . . ?
C64 C641 C644 99.1(8) . . ?
C641 C642 H64A 109.4 . . ?
C641 C642 H64B 109.5 . . ?
C641 C642 H64C 109.5 . . ?
C641 C643 H64D 109.5 . . ?
C641 C643 H64E 109.5 . . ?
C641 C643 H64F 109.4 . . ?
C641 C644 H64G 109.5 . . ?
C641 C644 H64H 109.5 . . ?
C641 C644 H64I 109.5 . . ?
C641 C645 H64J 109.5 . . ?
C641 C645 H64K 109.4 . . ?
H64J C645 H64K 109.5 . . ?
C641 C645 H64L 109.5 . . ?
H64J C645 H64L 109.5 . . ?
H64K C645 H64L 109.5 . . ?
C641 C646 H64M 109.4 . . ?
C641 C646 H64N 109.5 . . ?
H64M C646 H64N 109.5 . . ?
C641 C646 H64O 109.5 . . ?
H64M C646 H64O 109.5 . . ?
H64N C646 H64O 109.5 . . ?
C641 C647 H64P 109.5 . . ?
C641 C647 H64Q 109.4 . . ?
H64P C647 H64Q 109.5 . . ?
C641 C647 H64R 109.5 . . ?
H64P C647 H64R 109.5 . . ?
H64Q C647 H64R 109.5 . . ?
C64 C65 C66 122.3(6) . . ?
C64 C65 H65 118.8 . . ?
C66 C65 H65 118.8 . . ?
C65 C66 C61 122.6(6) . . ?
C65 C66 S6 116.3(5) . . ?
C61 C66 S6 121.2(4) . . ?
C52 S6 C66 102.8(3) . . ?
C52 S6 Mn1 95.29(19) . . ?
C66 S6 Mn1 91.32(19) . . ?
C71 O71 Ca2 132.6(3) . . ?
C71 O71 Ca1 126.2(3) . . ?
Ca2 O71 Ca1 101.05(13) . . ?
O71 C71 C76 122.8(5) . . ?
O71 C71 C72 123.1(5) . . ?
C76 C71 C72 114.1(5) . . ?
C73 C72 C71 121.9(5) . . ?
C73 C72 S8 118.6(5) . . ?
C71 C72 S8 119.5(4) . . ?
C74 C73 C72 121.8(6) . . ?
C74 C73 H73 119.1 . . ?
C72 C73 H73 119.1 . . ?
C73 C74 C75 116.7(5) . . ?
C73 C74 C741 122.8(6) . . ?
C75 C74 C741 120.5(6) . . ?
C742 C741 C744 113.1(7) . . ?
C742 C741 C74 112.6(6) . . ?
C744 C741 C74 109.3(6) . . ?
C742 C741 C743 107.7(7) . . ?
C744 C741 C743 106.1(7) . . ?
C74 C741 C743 107.8(6) . . ?
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 121.9(6) . . ?
C76 C75 H75 119.1 . . ?
C74 C75 H75 119.1 . . ?
C75 C76 C71 123.6(6) . . ?
C75 C76 S7 117.3(5) . . ?
C71 C76 S7 119.0(4) . . ?
C76 S7 C62 102.1(3) . . ?
C76 S7 Ca1 100.1(2) . . ?
C62 S7 Ca1 98.72(19) . . ?
C81 O81 Ca2 133.7(3) . . ?
C81 O81 H81 108(6) . . ?
Ca2 O81 H81 119(6) . . ?
O81 C81 C82 122.8(5) . . ?
O81 C81 C86 119.0(5) . . ?
C82 C81 C86 118.2(5) . . ?
C81 C82 C83 121.2(5) . . ?
C81 C82 S5 123.0(4) . . ?
C83 C82 S5 115.2(4) . . ?
C84 C83 C82 120.9(5) . . ?
C84 C83 H83 119.6 . . ?
C82 C83 H83 119.6 . . ?
C85 C84 C83 117.5(5) . . ?
C85 C84 C841 120.9(5) . . ?
C83 C84 C841 121.5(5) . . ?
C842 C841 C844 108.8(6) . . ?
C842 C841 C843 107.5(5) . . ?
C844 C841 C843 110.9(5) . . ?
C842 C841 C84 111.9(5) . . ?
C844 C841 C84 107.6(5) . . ?
C843 C841 C84 110.1(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 . . ?
C84 C85 C86 122.4(5) . . ?
C84 C85 H85 118.8 . . ?
C86 C85 H85 118.8 . . ?
C81 C86 C85 119.8(5) . . ?
C81 C86 S8 120.2(4) . . ?
C85 C86 S8 120.0(4) . . ?
C72 S8 C86 101.8(3) . . ?
C72 S8 Ca2 96.54(18) . . ?
C86 S8 Ca2 100.82(19) . . ?
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 . . ?
H10D C102 H10E 109.5 . . ?
N10 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C10 N10 C101 121.6(6) . . ?
C10 N10 C102 119.9(7) . . ?
C101 N10 C102 118.6(7) . . ?
O10 C10 N10 124.9(8) . . ?
O10 C10 H10 117.5 . . ?
N10 C10 H10 117.5 . . ?
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 . . ?
C20 N20 C202 121.2(7) . . ?
C20 N20 C201 120.7(6) . . ?
C202 N20 C201 117.9(6) . . ?
O20 C20 N20 127.1(8) . . ?
O20 C20 H20 116.4 . . ?
N20 C20 H20 116.4 . . ?
N30 C301 H30A 109.5 . . ?
N30 C301 H30B 109.5 . . ?
H30A C301 H30B 109.5 . . ?
N30 C301 H30C 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
N30 C302 H30D 109.5 . . ?
N30 C302 H30E 109.5 . . ?
H30D C302 H30E 109.5 . . ?
N30 C302 H30F 109.5 . . ?
H30D C302 H30F 109.5 . . ?
H30E C302 H30F 109.5 . . ?
C30 N30 C301 118.7(7) . . ?
C30 N30 C302 122.1(7) . . ?
C301 N30 C302 119.3(8) . . ?
O30 C30 N30 123.6(7) . . ?
O30 C30 H30 118.2 . . ?
N30 C30 H30 118.2 . . ?
C30 O30 Ca1 143.6(4) . . ?
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 . . ?
C40 N40 C401 124.6(6) . . ?
C40 N40 C402 117.2(6) . . ?
C401 N40 C402 118.2(7) . . ?
O40 C40 N40 123.2(6) . . ?
O40 C40 H40 118.4 . . ?
N40 C40 H40 118.4 . . ?
C40 O40 Ca1 129.5(4) . . ?
N50 C501 H50A 109.5 . . ?
N50 C501 H50B 109.5 . . ?
N50 C501 H50C 109.5 . . ?
N50 C502 H50D 109.5 . . ?
N50 C502 H50E 109.5 . . ?
N50 C502 H50F 109.5 . . ?
C502 N50 C50 123.4(9) . . ?
C503 N50 C50' 127.1(16) . . ?
C502 N50 C501 120.5(10) . . ?
C50 N50 C501 116.1(8) . . ?
C503 N50 C504 125.1(17) . . ?
C50' N50 C504 106.1(18) . . ?
O50 C50 N50 125.6(9) . . ?
O50 C50 H50 117.2 . . ?
N50 C50 H50 117.2 . . ?
C50' O50 Ca2 131.4(9) . . ?
C50 O50 Ca2 132.6(5) . . ?
N50 C503 H50G 109.5 . . ?
N50 C503 H50H 109.5 . . ?
H50G C503 H50H 109.5 . . ?
N50 C503 H50I 109.5 . . ?
H50G C503 H50I 109.5 . . ?
H50H C503 H50I 109.5 . . ?
N50 C504 H50J 109.5 . . ?
N50 C504 H50K 109.5 . . ?
H50J C504 H50K 109.5 . . ?
N50 C504 H50L 109.5 . . ?
H50J C504 H50L 109.5 . . ?
H50K C504 H50L 109.5 . . ?
O50 C50' N50 126.6(18) . . ?
O50 C50' H50' 116.7 . . ?
N50 C50' H50' 116.7 . . ?
N60 C601 H60A 109.5 . . ?
N60 C601 H60B 109.5 . . ?
H60A C601 H60B 109.5 . . ?
N60 C601 H60C 109.5 . . ?
H60A C601 H60C 109.5 . . ?
H60B C601 H60C 109.5 . . ?
N60 C602 H60D 109.5 . . ?
N60 C602 H60E 109.5 . . ?
H60D C602 H60E 109.5 . . ?
N60 C602 H60F 109.5 . . ?
H60D C602 H60F 109.5 . . ?
H60E C602 H60F 109.5 . . ?
C60 N60 C602 120.6(7) . . ?
C60 N60 C601 121.7(6) . . ?
C602 N60 C601 117.7(7) . . ?
O60 C60 N60 122.4(6) . . ?
O60 C60 H60 118.8 . . ?
N60 C60 H60 118.8 . . ?
C60 O60 Ca2 142.1(4) . . ?
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 . . ?
C70 N70 C701 116.7(10) . . ?
C70 N70 C702 120.2(10) . . ?
C701 N70 C702 122.6(11) . . ?
O70 C70 N70 124.4(13) . . ?
O70 C70 H70 117.8 . . ?
N70 C70 H70 117.8 . . ?
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 . . ?
C80 N80 C802 120.8(12) . . ?
C80 N80 C801 121.7(12) . . ?
C802 N80 C801 117.2(12) . . ?
O80 C80 N80 123.2(15) . . ?
O80 C80 H80 118.4 . . ?
N80 C80 H80 118.4 . . ?

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
_geom_hbond_site_symmetry_A
O41 H41 O11 0.82(4) 1.66(4) 2.441(6) 160(10) .
O81 H81 O51 0.80(4) 1.72(5) 2.435(6) 148(9) .


#===END
