# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_SX17098R
_database_code_depnum_ccdc_archive 'CCDC 1857376'
loop_
_audit_author_name
_audit_author_address
'Mikio Yamasaki'
;X-ray Research Laboratory, Rigaku Corporation
Japan
;
_audit_update_record             
;
2018-07-23 deposited with the CCDC.	2019-05-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C60 H76 B2 Mg O6 S6'
_chemical_formula_moiety         'C12 H36 Mg O6 S6, 2(C24 H20 B)'
_chemical_formula_weight         1131.54
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
_space_group_IT_number           86
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2-Y,+Z
3 -Y,1/2+X,1/2+Z
4 1/2+Y,-X,1/2+Z
5 -X,-Y,-Z
6 -1/2+X,-1/2+Y,-Z
7 +Y,-1/2-X,-1/2-Z
8 -1/2-Y,+X,-1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   17.80830(9)
_cell_length_b                   17.80830(9)
_cell_length_c                   19.49485(15)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     6182.51(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    45154
_cell_measurement_theta_min      3.32
_cell_measurement_theta_max      79.16
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2408.00
_exptl_absorpt_coefficient_mu    2.509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_T_max  0.605

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      200
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type  'Rigaku XtaLAB PRO MM007'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            79058
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_theta_max         72.092
_diffrn_reflns_theta_min         3.361
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6091
_reflns_number_gt                5725
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0970
_refine_ls_number_restraints     310
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6091
_refine_ls_number_parameters     406
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0500P)²+1.9406P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0090 0.0039
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mg Mg 0.1719 0.1771
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.53953(2) 0.68543(2) 0.47956(2) 0.04602(11) Uani 1 1 d . . . . .
S2A S 0.31825(3) 0.53755(3) 0.55042(3) 0.05075(17) Uani 0.8689(16) 1 d D U P A
1
C3A C 0.30925(14) 0.62700(15) 0.50858(16) 0.0615(6) Uani 0.8689(16) 1 d D U P A
1
H3A1 H 0.358735 0.650797 0.505234 0.092 Uiso 0.8689(16) 1 calc R U P A 1
H3A2 H 0.275511 0.659237 0.535227 0.092 Uiso 0.8689(16) 1 calc R U P A 1
H3A3 H 0.288596 0.619762 0.462456 0.092 Uiso 0.8689(16) 1 calc R U P A 1
C4A C 0.35551(14) 0.57265(14) 0.62911(11) 0.0680(6) Uani 0.8689(16) 1 d D U P A
1
H4A1 H 0.369408 0.530479 0.658805 0.102 Uiso 0.8689(16) 1 calc R U P A 1
H4A2 H 0.317531 0.603491 0.652123 0.102 Uiso 0.8689(16) 1 calc R U P A 1
H4A3 H 0.400045 0.603251 0.619609 0.102 Uiso 0.8689(16) 1 calc R U P A 1
S2B S 0.36369(18) 0.57067(18) 0.56118(16) 0.0532(11) Uani 0.1311(16) 1 d D U P
A 2
C3B C 0.2887(9) 0.6090(12) 0.5185(10) 0.065(3) Uani 0.1311(16) 1 d D U P A 2
H3B1 H 0.306912 0.642638 0.482416 0.097 Uiso 0.1311(16) 1 calc R U P A 2
H3B2 H 0.257597 0.637418 0.550876 0.097 Uiso 0.1311(16) 1 calc R U P A 2
H3B3 H 0.258631 0.568768 0.497912 0.097 Uiso 0.1311(16) 1 calc R U P A 2
C4B C 0.3229(9) 0.5268(9) 0.6303(7) 0.071(3) Uani 0.1311(16) 1 d D U P A 2
H4B1 H 0.275344 0.503928 0.616118 0.107 Uiso 0.1311(16) 1 calc R U P A 2
H4B2 H 0.313380 0.563798 0.666521 0.107 Uiso 0.1311(16) 1 calc R U P A 2
H4B3 H 0.356727 0.487830 0.647675 0.107 Uiso 0.1311(16) 1 calc R U P A 2
S3A S 0.56898(3) 0.54415(2) 0.64681(2) 0.04915(14) Uani 0.9221(13) 1 d D U P A
3
C5A C 0.53242(16) 0.54399(19) 0.73114(12) 0.0883(8) Uani 0.9221(13) 1 d D U P A
3
H5A1 H 0.485763 0.573149 0.732323 0.132 Uiso 0.9221(13) 1 calc R U P A 3
H5A2 H 0.569088 0.566522 0.762463 0.132 Uiso 0.9221(13) 1 calc R U P A 3
H5A3 H 0.522135 0.492222 0.745358 0.132 Uiso 0.9221(13) 1 calc R U P A 3
C6A C 0.64926(13) 0.48829(16) 0.66328(13) 0.0800(7) Uani 0.9221(13) 1 d D U P A
3
H6A1 H 0.633700 0.440490 0.683739 0.120 Uiso 0.9221(13) 1 calc R U P A 3
H6A2 H 0.682645 0.514831 0.695056 0.120 Uiso 0.9221(13) 1 calc R U P A 3
H6A3 H 0.675871 0.478637 0.620174 0.120 Uiso 0.9221(13) 1 calc R U P A 3
S3B S 0.5769(3) 0.4732(3) 0.6521(3) 0.0592(15) Uani 0.0779(13) 1 d D U P A 4
C5B C 0.5404(13) 0.4923(14) 0.7332(8) 0.059(3) Uani 0.0779(13) 1 d D U P A 4
H5B1 H 0.487077 0.505328 0.729150 0.088 Uiso 0.0779(13) 1 calc R U P A 4
H5B2 H 0.567714 0.534528 0.753673 0.088 Uiso 0.0779(13) 1 calc R U P A 4
H5B3 H 0.545784 0.447919 0.762508 0.088 Uiso 0.0779(13) 1 calc R U P A 4
C6B C 0.6446(9) 0.5437(10) 0.6454(9) 0.049(3) Uani 0.0779(13) 1 d D U P A 4
H6B1 H 0.672661 0.537395 0.602545 0.073 Uiso 0.0779(13) 1 calc R U P A 4
H6B2 H 0.679182 0.540477 0.684370 0.073 Uiso 0.0779(13) 1 calc R U P A 4
H6B3 H 0.619909 0.592920 0.645486 0.073 Uiso 0.0779(13) 1 calc R U P A 4
Mg1 Mg 0.500000 0.500000 0.500000 0.03364(14) Uani 1 2 d S . P A .
O1 O 0.50098(6) 0.61645(5) 0.50842(5) 0.0428(2) Uani 1 1 d . . . . .
O2 O 0.38346(6) 0.49882(6) 0.51458(6) 0.0467(2) Uani 1 1 d D . . . .
O3 O 0.51638(6) 0.49530(5) 0.60494(5) 0.0435(2) Uani 1 1 d D . . . .
C1 C 0.63381(9) 0.68442(9) 0.50991(9) 0.0505(4) Uani 1 1 d . . . . .
H1A H 0.656734 0.635695 0.499563 0.076 Uiso 1 1 calc R U . . .
H1B H 0.634175 0.692661 0.559615 0.076 Uiso 1 1 calc R U . . .
H1C H 0.662423 0.724363 0.487267 0.076 Uiso 1 1 calc R U . . .
C2 C 0.55819(12) 0.66602(11) 0.39160(9) 0.0647(5) Uani 1 1 d . . . . .
H2A H 0.586061 0.618747 0.387840 0.097 Uiso 1 1 calc R U . . .
H2B H 0.588133 0.706894 0.371977 0.097 Uiso 1 1 calc R U . . .
H2C H 0.510662 0.661741 0.366572 0.097 Uiso 1 1 calc R U . . .
C7 C 0.79412(8) 0.31132(9) 0.67222(7) 0.0439(3) Uani 1 1 d . . . . .
C8 C 0.83408(10) 0.28842(11) 0.61374(8) 0.0575(4) Uani 1 1 d . . . . .
H8 H 0.832635 0.237016 0.600772 0.069 Uiso 1 1 calc R U . . .
C9 C 0.87586(10) 0.33850(15) 0.57399(10) 0.0727(6) Uani 1 1 d . . . . .
H9 H 0.903235 0.320498 0.535531 0.087 Uiso 1 1 calc R U . . .
C10 C 0.87770(10) 0.41311(14) 0.58994(11) 0.0741(6) Uani 1 1 d . . . . .
H10 H 0.904925 0.447430 0.562131 0.089 Uiso 1 1 calc R U . . .
C11 C 0.83969(11) 0.43759(11) 0.64663(11) 0.0684(5) Uani 1 1 d . . . . .
H11 H 0.840741 0.489331 0.658470 0.082 Uiso 1 1 calc R U . . .
C12 C 0.79944(9) 0.38728(9) 0.68715(9) 0.0532(4) Uani 1 1 d . . . . .
H12 H 0.774534 0.405830 0.726777 0.064 Uiso 1 1 calc R U . . .
C13 C 0.81319(9) 0.20765(8) 0.76932(7) 0.0427(3) Uani 1 1 d . . . . .
C14 C 0.79283(11) 0.17120(9) 0.83015(8) 0.0536(4) Uani 1 1 d . . . . .
H14 H 0.741447 0.170706 0.843238 0.064 Uiso 1 1 calc R U . . .
C15 C 0.84520(13) 0.13554(10) 0.87230(10) 0.0677(5) Uani 1 1 d . . . . .
H15 H 0.828907 0.111496 0.913176 0.081 Uiso 1 1 calc R U . . .
C16 C 0.91965(13) 0.13486(12) 0.85541(12) 0.0745(6) Uani 1 1 d . . . . .
H16 H 0.955234 0.111113 0.884516 0.089 Uiso 1 1 calc R U . . .
C17 C 0.94229(11) 0.16900(11) 0.79570(12) 0.0692(5) Uani 1 1 d . . . . .
H17 H 0.993762 0.168266 0.782921 0.083 Uiso 1 1 calc R U . . .
C18 C 0.88990(9) 0.20470(9) 0.75390(9) 0.0516(4) Uani 1 1 d . . . . .
H18 H 0.907017 0.228131 0.713008 0.062 Uiso 1 1 calc R U . . .
C19 C 0.68275(9) 0.78087(8) 0.69919(7) 0.0431(3) Uani 1 1 d . . . . .
C20 C 0.69987(10) 0.83404(9) 0.64823(8) 0.0511(4) Uani 1 1 d . . . . .
H20 H 0.750233 0.850959 0.643827 0.061 Uiso 1 1 calc R U . . .
C21 C 0.64559(12) 0.86282(9) 0.60393(8) 0.0590(4) Uani 1 1 d . . . . .
H21 H 0.659296 0.899185 0.570549 0.071 Uiso 1 1 calc R U . . .
C22 C 0.57216(11) 0.83884(10) 0.60825(9) 0.0617(5) Uani 1 1 d . . . . .
H22 H 0.535014 0.858721 0.578352 0.074 Uiso 1 1 calc R U . . .
C23 C 0.55347(10) 0.78565(11) 0.65655(9) 0.0588(4) Uani 1 1 d . . . . .
H23 H 0.503230 0.768039 0.659685 0.071 Uiso 1 1 calc R U . . .
C24 C 0.60825(9) 0.75749(9) 0.70099(8) 0.0480(3) Uani 1 1 d . . . . .
H24 H 0.593979 0.720776 0.733852 0.058 Uiso 1 1 calc R U . . .
C25 C 0.68880(8) 0.79651(7) 0.29729(7) 0.0367(3) Uani 1 1 d . . . . .
C26 C 0.70812(9) 0.82889(8) 0.36054(8) 0.0462(3) Uani 1 1 d . . . . .
H26 H 0.757911 0.822816 0.377121 0.055 Uiso 1 1 calc R U . . .
C27 C 0.65700(11) 0.86964(9) 0.39999(9) 0.0575(4) Uani 1 1 d . . . . .
H27 H 0.672491 0.890729 0.442452 0.069 Uiso 1 1 calc R U . . .
C28 C 0.58449(10) 0.87949(9) 0.37788(10) 0.0597(4) Uani 1 1 d . . . . .
H28 H 0.549372 0.906242 0.405237 0.072 Uiso 1 1 calc R U . . .
C29 C 0.56332(9) 0.84996(9) 0.31532(9) 0.0539(4) Uani 1 1 d . . . . .
H29 H 0.513611 0.857229 0.298936 0.065 Uiso 1 1 calc R U . . .
C30 C 0.61468(8) 0.80961(8) 0.27629(8) 0.0428(3) Uani 1 1 d . . . . .
H30 H 0.598802 0.789995 0.233356 0.051 Uiso 1 1 calc R U . . .
B1 B 0.750000 0.250000 0.72066(11) 0.0398(5) Uani 1 2 d S T P . .
B2 B 0.750000 0.750000 0.750000 0.0416(7) Uani 1 4 d S T P . .
B3 B 0.750000 0.750000 0.250000 0.0344(6) Uani 1 4 d S T P . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.31c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.31c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
S1 O1 1.5155(10) . ?
S1 C1 1.7803(17) . ?
S1 C2 1.7806(18) . ?
S2A O2 1.5206(10) . ?
S2A C4A 1.784(2) . ?
S2A C3A 1.797(2) . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
S2B O2 1.608(3) . ?
S2B C3B 1.715(12) . ?
S2B C4B 1.718(11) . ?
S2B Mg1 2.983(3) . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
S3A O3 1.5168(10) . ?
S3A C5A 1.768(2) . ?
S3A C6A 1.771(2) . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
S3B O3 1.470(5) . ?
S3B C5B 1.744(12) . ?
S3B C6B 1.746(12) . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
C6B H6B1 0.9800 . ?
C6B H6B2 0.9800 . ?
C6B H6B3 0.9800 . ?
Mg1 O3 2.0681(9) 5_666 ?
Mg1 O3 2.0681(9) . ?
Mg1 O1 2.0803(9) . ?
Mg1 O1 2.0803(9) 5_666 ?
Mg1 O2 2.0949(10) . ?
Mg1 O2 2.0950(10) 5_666 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C7 C12 1.387(2) . ?
C7 C8 1.405(2) . ?
C7 B1 1.6436(19) . ?
C8 C9 1.396(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.365(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.400(2) . ?
C13 C18 1.400(2) . ?
C13 B1 1.6538(19) . ?
C14 C15 1.396(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.366(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.391(2) . ?
C19 C20 1.406(2) . ?
C19 B2 1.6484(15) . ?
C20 C21 1.394(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.401(2) . ?
C25 C26 1.404(2) . ?
C25 B3 1.6504(13) . ?
C26 C27 1.395(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.372(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?

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
O1 S1 C1 107.20(7) . . ?
O1 S1 C2 106.54(7) . . ?
C1 S1 C2 98.17(9) . . ?
O2 S2A C4A 105.66(9) . . ?
O2 S2A C3A 105.16(11) . . ?
C4A S2A C3A 96.48(13) . . ?
S2A C3A H3A1 109.5 . . ?
S2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
S2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
S2A C4A H4A1 109.5 . . ?
S2A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
S2A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
O2 S2B C3B 102.3(9) . . ?
O2 S2B C4B 100.0(6) . . ?
C3B S2B C4B 103.4(7) . . ?
O2 S2B Mg1 42.30(8) . . ?
C3B S2B Mg1 127.4(7) . . ?
C4B S2B Mg1 117.8(5) . . ?
S2B C3B H3B1 109.5 . . ?
S2B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
S2B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
S2B C4B H4B1 109.5 . . ?
S2B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
S2B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
O3 S3A C5A 105.79(11) . . ?
O3 S3A C6A 105.90(9) . . ?
C5A S3A C6A 97.34(13) . . ?
S3A C5A H5A1 109.5 . . ?
S3A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
S3A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
S3A C6A H6A1 109.5 . . ?
S3A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
S3A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
O3 S3B C5B 104.0(9) . . ?
O3 S3B C6B 105.4(7) . . ?
C5B S3B C6B 100.6(8) . . ?
S3B C5B H5B1 109.5 . . ?
S3B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
S3B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
S3B C6B H6B1 109.5 . . ?
S3B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
S3B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
O3 Mg1 O3 180.0 5_666 . ?
O3 Mg1 O1 92.23(4) 5_666 . ?
O3 Mg1 O1 87.77(4) . . ?
O3 Mg1 O1 87.77(4) 5_666 5_666 ?
O3 Mg1 O1 92.23(4) . 5_666 ?
O1 Mg1 O1 180.0 . 5_666 ?
O3 Mg1 O2 89.70(4) 5_666 . ?
O3 Mg1 O2 90.30(4) . . ?
O1 Mg1 O2 90.44(4) . . ?
O1 Mg1 O2 89.56(4) 5_666 . ?
O3 Mg1 O2 90.30(4) 5_666 5_666 ?
O3 Mg1 O2 89.70(4) . 5_666 ?
O1 Mg1 O2 89.56(4) . 5_666 ?
O1 Mg1 O2 90.44(4) 5_666 5_666 ?
O2 Mg1 O2 180.0 . 5_666 ?
O3 Mg1 S2B 105.28(7) 5_666 . ?
O3 Mg1 S2B 74.72(7) . . ?
O1 Mg1 S2B 63.56(7) . . ?
O1 Mg1 S2B 116.44(7) 5_666 . ?
O2 Mg1 S2B 31.11(7) . . ?
O2 Mg1 S2B 148.89(7) 5_666 . ?
O3 Mg1 S2B 74.72(7) 5_666 5_666 ?
O3 Mg1 S2B 105.29(7) . 5_666 ?
O1 Mg1 S2B 116.44(7) . 5_666 ?
O1 Mg1 S2B 63.56(7) 5_666 5_666 ?
O2 Mg1 S2B 148.89(7) . 5_666 ?
O2 Mg1 S2B 31.11(7) 5_666 5_666 ?
S1 O1 Mg1 141.50(6) . . ?
S2A O2 Mg1 144.52(7) . . ?
S2B O2 Mg1 106.59(13) . . ?
S3B O3 Mg1 137.1(2) . . ?
S3A O3 Mg1 126.61(6) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C12 C7 C8 114.77(15) . . ?
C12 C7 B1 124.07(13) . . ?
C8 C7 B1 121.04(14) . . ?
C9 C8 C7 122.35(19) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C10 C9 C8 120.54(19) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 118.86(17) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 122.92(18) . . ?
C7 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C14 C13 C18 114.66(15) . . ?
C14 C13 B1 121.41(14) . . ?
C18 C13 B1 123.92(13) . . ?
C15 C14 C13 122.46(18) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C16 C15 C14 120.70(18) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.03(18) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 123.05(17) . . ?
C17 C18 H18 118.5 . . ?
C13 C18 H18 118.5 . . ?
C24 C19 C20 115.23(14) . . ?
C24 C19 B2 125.31(12) . . ?
C20 C19 B2 119.45(13) . . ?
C21 C20 C19 122.35(17) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C22 C21 C20 120.42(17) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 118.97(16) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 120.14(18) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 122.87(16) . . ?
C19 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C30 C25 C26 114.77(13) . . ?
C30 C25 B3 122.84(11) . . ?
C26 C25 B3 122.34(11) . . ?
C27 C26 C25 122.53(15) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C28 C27 C26 120.48(16) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 119.05(15) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C30 120.06(16) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 123.08(15) . . ?
C29 C30 H30 118.5 . . ?
C25 C30 H30 118.5 . . ?
C7 B1 C7 109.87(16) 2_655 . ?
C7 B1 C13 107.89(7) 2_655 2_655 ?
C7 B1 C13 110.60(7) . 2_655 ?
C7 B1 C13 110.60(7) 2_655 . ?
C7 B1 C13 107.89(7) . . ?
C13 B1 C13 110.00(16) 2_655 . ?
C19 B2 C19 106.14(10) 7_577 8_757 ?
C19 B2 C19 111.16(5) 7_577 2_665 ?
C19 B2 C19 111.16(5) 8_757 2_665 ?
C19 B2 C19 111.16(5) 7_577 . ?
C19 B2 C19 111.16(5) 8_757 . ?
C19 B2 C19 106.14(10) 2_665 . ?
C25 B3 C25 108.18(5) . 8_756 ?
C25 B3 C25 112.09(9) . 2_665 ?
C25 B3 C25 108.18(5) 8_756 2_665 ?
C25 B3 C25 108.18(5) . 7_576 ?
C25 B3 C25 112.09(9) 8_756 7_576 ?
C25 B3 C25 108.18(5) 2_665 7_576 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 S1 O1 Mg1 -69.60(12) . . . . ?
C2 S1 O1 Mg1 34.70(13) . . . . ?
C4A S2A O2 Mg1 -31.77(15) . . . . ?
C3A S2A O2 Mg1 69.61(16) . . . . ?
C3B S2B O2 Mg1 133.2(6) . . . . ?
C4B S2B O2 Mg1 -120.6(6) . . . . ?
C5B S3B O3 Mg1 177.6(8) . . . . ?
C6B S3B O3 Mg1 72.1(8) . . . . ?
C5A S3A O3 Mg1 155.97(12) . . . . ?
C6A S3A O3 Mg1 -101.40(12) . . . . ?
C12 C7 C8 C9 0.1(2) . . . . ?
B1 C7 C8 C9 -176.00(14) . . . . ?
C7 C8 C9 C10 -1.7(3) . . . . ?
C8 C9 C10 C11 1.9(3) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C8 C7 C12 C11 1.5(2) . . . . ?
B1 C7 C12 C11 177.39(14) . . . . ?
C10 C11 C12 C7 -1.4(3) . . . . ?
C18 C13 C14 C15 0.7(2) . . . . ?
B1 C13 C14 C15 -179.53(14) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C15 C16 C17 C18 1.0(3) . . . . ?
C16 C17 C18 C13 -0.3(3) . . . . ?
C14 C13 C18 C17 -0.5(2) . . . . ?
B1 C13 C18 C17 179.73(15) . . . . ?
C24 C19 C20 C21 1.7(2) . . . . ?
B2 C19 C20 C21 -179.54(12) . . . . ?
C19 C20 C21 C22 -0.8(2) . . . . ?
C20 C21 C22 C23 -0.5(2) . . . . ?
C21 C22 C23 C24 0.9(2) . . . . ?
C20 C19 C24 C23 -1.3(2) . . . . ?
B2 C19 C24 C23 180.00(12) . . . . ?
C22 C23 C24 C19 0.1(2) . . . . ?
C30 C25 C26 C27 1.2(2) . . . . ?
B3 C25 C26 C27 178.58(12) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C26 C27 C28 C29 -1.5(3) . . . . ?
C27 C28 C29 C30 1.3(2) . . . . ?
C28 C29 C30 C25 0.2(2) . . . . ?
C26 C25 C30 C29 -1.4(2) . . . . ?
B3 C25 C30 C29 -178.75(12) . . . . ?
C12 C7 B1 C7 141.64(16) . . . 2_655 ?
C8 C7 B1 C7 -42.69(11) . . . 2_655 ?
C12 C7 B1 C13 22.64(19) . . . 2_655 ?
C8 C7 B1 C13 -161.69(14) . . . 2_655 ?
C12 C7 B1 C13 -97.71(15) . . . . ?
C8 C7 B1 C13 77.96(17) . . . . ?
C14 C13 B1 C7 -80.74(17) . . . 2_655 ?
C18 C13 B1 C7 99.02(14) . . . 2_655 ?
C14 C13 B1 C7 159.07(13) . . . . ?
C18 C13 B1 C7 -21.17(18) . . . . ?
C14 C13 B1 C13 38.35(11) . . . 2_655 ?
C18 C13 B1 C13 -141.90(15) . . . 2_655 ?
C24 C19 B2 C19 -114.18(16) . . . 7_577 ?
C20 C19 B2 C19 67.21(9) . . . 7_577 ?
C24 C19 B2 C19 3.82(13) . . . 8_757 ?
C20 C19 B2 C19 -174.79(13) . . . 8_757 ?
C24 C19 B2 C19 124.82(15) . . . 2_665 ?
C20 C19 B2 C19 -53.79(10) . . . 2_665 ?
C30 C25 B3 C25 -29.45(13) . . . 8_756 ?
C26 C25 B3 C25 153.41(12) . . . 8_756 ?
C30 C25 B3 C25 -148.63(13) . . . 2_665 ?
C26 C25 B3 C25 34.22(10) . . . 2_665 ?
C30 C25 B3 C25 92.18(15) . . . 7_576 ?
C26 C25 B3 C25 -84.96(9) . . . 7_576 ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


