# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_[Mg(DMSO)6][TFSA]2
_database_code_depnum_ccdc_archive 'CCDC 1900780'
loop_
_audit_author_name
_audit_author_address
'Toshihiko Mandai'
;National Institute for Materials Science
Japan
;
_audit_update_record             
;
2019-04-10 deposited with the CCDC.	2019-04-11 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H36 F12 Mg N2 O14 S10'
_chemical_formula_iupac          ?
_chemical_formula_weight         1053.38

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3553(3)
_cell_length_b                   11.6440(4)
_cell_length_c                   12.2554(4)
_cell_angle_alpha                111.290(3)
_cell_angle_beta                 98.550(3)
_cell_angle_gamma                100.341(3)
_cell_volume                     1062.74(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11640
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      29.43
_cell_measurement_temperature    123

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             538

_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.94

_diffrn_ambient_temperature      123

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Rigaku XtaLAB PRO'
_diffrn_measurement_method       ω

_diffrn_detector_area_resol_mean 5.811

_diffrn_reflns_number            15050
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_theta_min         2.548
_diffrn_reflns_theta_max         29.170
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             4901
_reflns_number_gt                4260
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1213
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_number_reflns         4901
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+1.4721P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.465
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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 0.0060 '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'

#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
#==============================================================================

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 -0.08861(7) 0.51421(6) 0.24300(5) 0.01559(14) Uani d . . . 1 . .
S S2 0.31017(7) 0.43104(6) 0.11466(5) 0.01815(15) Uani d . . . 1 . .
S S3 0.22455(9) 0.78740(6) 0.09248(6) 0.02560(17) Uani d . . . 1 . .
S S4 0.71869(9) 0.06116(6) 0.28504(6) 0.02210(16) Uani d . . . 1 . .
S S5 0.58476(8) 0.26572(6) 0.37894(6) 0.01861(15) Uani d . . . 1 . .
Mg Mg1 0 0.5 0 0.0138(2) Uani d . P S 1 . .
F F1 0.8315(4) -0.0805(2) 0.3831(3) 0.0662(7) Uani d . . . 1 . .
F F2 0.5674(3) -0.1019(2) 0.3610(2) 0.0617(7) Uani d . . . 1 . .
F F3 0.7371(3) 0.0630(2) 0.50105(17) 0.0508(6) Uani d . . . 1 . .
F F4 0.2721(2) 0.21335(19) 0.26462(17) 0.0374(4) Uani d . . . 1 . .
F F5 0.3491(2) 0.37277(17) 0.43735(18) 0.0366(4) Uani d . . . 1 . .
F F6 0.3027(2) 0.18118(18) 0.42745(18) 0.0385(4) Uani d . . . 1 . .
O O1 0.0333(2) 0.57249(16) 0.18473(15) 0.0172(4) Uani d . . . 1 . .
O O2 0.2429(2) 0.47923(19) 0.02163(16) 0.0206(4) Uani d . . . 1 . .
O O3 0.0839(2) 0.67877(17) 0.00115(16) 0.0203(4) Uani d . . . 1 . .
O O4 0.6836(3) -0.0423(2) 0.1702(2) 0.0398(6) Uani d . . . 1 . .
O O5 0.8782(3) 0.1506(2) 0.3297(2) 0.0330(5) Uani d . . . 1 . .
O O6 0.6299(3) 0.3523(2) 0.3238(2) 0.0343(5) Uani d . . . 1 . .
O O7 0.6641(3) 0.3043(2) 0.50271(18) 0.0335(5) Uani d . . . 1 . .
N N1 0.5642(3) 0.1216(2) 0.2949(2) 0.0249(5) Uani d . . . 1 . .
C C1 -0.0820(4) 0.6432(3) 0.3795(2) 0.0251(6) Uani d . . . 1 . .
H H1A -0.157827 0.613457 0.422888 0.03 Uiso calc U . R 1 . .
H H1B 0.032325 0.675807 0.429663 0.03 Uiso calc U . R 1 . .
H H1C -0.116808 0.711356 0.360867 0.03 Uiso calc U . R 1 . .
C C2 0.0211(3) 0.4275(3) 0.3070(2) 0.0225(5) Uani d . . . 1 . .
H H2A -0.050803 0.387253 0.346285 0.027 Uiso calc U . R 1 . .
H H2B 0.052204 0.361649 0.243406 0.027 Uiso calc U . R 1 . .
H H2C 0.122409 0.485757 0.366656 0.027 Uiso calc U . R 1 . .
C C3 0.4617(4) 0.5651(3) 0.2292(2) 0.0294(6) Uani d . . . 1 . .
H H3A 0.510367 0.540408 0.292522 0.035 Uiso calc U . R 1 . .
H H3B 0.550185 0.594883 0.194266 0.035 Uiso calc U . R 1 . .
H H3C 0.407736 0.633666 0.263766 0.035 Uiso calc U . R 1 . .
C C4 0.4481(3) 0.3404(3) 0.0503(3) 0.0250(6) Uani d . . . 1 . .
H H4A 0.496283 0.306261 0.106017 0.03 Uiso calc U . R 1 . .
H H4B 0.385898 0.269938 -0.025833 0.03 Uiso calc U . R 1 . .
H H4C 0.537992 0.395184 0.035158 0.03 Uiso calc U . R 1 . .
C C5 0.1304(7) 0.8765(3) 0.2029(4) 0.0637(14) Uani d . . . 1 . .
H H5A 0.216031 0.949034 0.265296 0.076 Uiso calc U . R 1 . .
H H5B 0.045849 0.90777 0.165421 0.076 Uiso calc U . R 1 . .
H H5C 0.077199 0.82226 0.239417 0.076 Uiso calc U . R 1 . .
C C6 0.2662(4) 0.8953(3) 0.0220(3) 0.0359(7) Uani d . . . 1 . .
H H6A 0.35711 0.969363 0.076151 0.043 Uiso calc U . R 1 . .
H H6B 0.299021 0.852636 -0.053015 0.043 Uiso calc U . R 1 . .
H H6C 0.165324 0.923344 0.004186 0.043 Uiso calc U . R 1 . .
C C7 0.7114(4) -0.0190(3) 0.3886(3) 0.0348(7) Uani d . . . 1 . .
C C8 0.3630(3) 0.2559(3) 0.3762(2) 0.0236(5) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O1 . 1.5261(18) ?
S1 C2 . 1.781(3) ?
S1 C1 . 1.782(3) ?
S2 O2 . 1.5227(18) ?
S2 C4 . 1.779(3) ?
S2 C3 . 1.783(3) ?
S3 O3 . 1.5103(19) ?
S3 C5 . 1.766(4) ?
S3 C6 . 1.779(3) ?
S4 O5 . 1.425(2) ?
S4 O4 . 1.427(2) ?
S4 N1 . 1.577(2) ?
S4 C7 . 1.830(3) ?
S5 O7 . 1.429(2) ?
S5 O6 . 1.431(2) ?
S5 N1 . 1.580(2) ?
S5 C8 . 1.830(3) ?
Mg1 O1 2_565 2.0629(16) ?
Mg1 O1 . 2.0629(16) ?
Mg1 O3 2_565 2.0679(18) ?
Mg1 O3 . 2.0679(18) ?
Mg1 O2 2_565 2.0758(17) ?
Mg1 O2 . 2.0759(17) ?
F1 C7 . 1.330(4) ?
F2 C7 . 1.311(4) ?
F3 C7 . 1.319(4) ?
F4 C8 . 1.325(3) ?
F5 C8 . 1.330(3) ?
F6 C8 . 1.319(3) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 S1 C2 . . 105.26(11) ?
O1 S1 C1 . . 104.26(12) ?
C2 S1 C1 . . 97.98(13) ?
O2 S2 C4 . . 105.18(12) ?
O2 S2 C3 . . 105.25(13) ?
C4 S2 C3 . . 98.81(14) ?
O3 S3 C5 . . 105.54(19) ?
O3 S3 C6 . . 104.37(13) ?
C5 S3 C6 . . 98.95(18) ?
O5 S4 O4 . . 119.37(14) ?
O5 S4 N1 . . 115.10(13) ?
O4 S4 N1 . . 109.02(14) ?
O5 S4 C7 . . 104.77(15) ?
O4 S4 C7 . . 102.96(15) ?
N1 S4 C7 . . 103.48(14) ?
O7 S5 O6 . . 117.26(14) ?
O7 S5 N1 . . 115.84(13) ?
O6 S5 N1 . . 113.71(13) ?
O7 S5 C8 . . 105.03(13) ?
O6 S5 C8 . . 104.30(13) ?
N1 S5 C8 . . 97.27(13) ?
O1 Mg1 O1 2_565 . 180.00(10) ?
O1 Mg1 O3 2_565 2_565 92.39(7) ?
O1 Mg1 O3 . 2_565 87.61(7) ?
O1 Mg1 O3 2_565 . 87.61(7) ?
O1 Mg1 O3 . . 92.39(7) ?
O3 Mg1 O3 2_565 . 180.0 ?
O1 Mg1 O2 2_565 2_565 88.80(7) ?
O1 Mg1 O2 . 2_565 91.20(7) ?
O3 Mg1 O2 2_565 2_565 90.48(7) ?
O3 Mg1 O2 . 2_565 89.52(7) ?
O1 Mg1 O2 2_565 . 91.20(7) ?
O1 Mg1 O2 . . 88.80(7) ?
O3 Mg1 O2 2_565 . 89.52(7) ?
O3 Mg1 O2 . . 90.48(7) ?
O2 Mg1 O2 2_565 . 180.0 ?
S1 O1 Mg1 . . 120.56(10) ?
S2 O2 Mg1 . . 120.33(10) ?
S3 O3 Mg1 . . 127.54(11) ?
S4 N1 S5 . . 121.70(15) ?
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 ?
S2 C3 H3A . . 109.5 ?
S2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
S2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
S2 C4 H4A . . 109.5 ?
S2 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
S2 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
S3 C5 H5A . . 109.5 ?
S3 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
S3 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
S3 C6 H6A . . 109.5 ?
S3 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
S3 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
F2 C7 F3 . . 108.4(3) ?
F2 C7 F1 . . 108.3(3) ?
F3 C7 F1 . . 107.5(3) ?
F2 C7 S4 . . 111.7(2) ?
F3 C7 S4 . . 111.6(2) ?
F1 C7 S4 . . 109.2(2) ?
F6 C8 F4 . . 108.6(2) ?
F6 C8 F5 . . 108.5(2) ?
F4 C8 F5 . . 108.7(2) ?
F6 C8 S5 . . 111.81(19) ?
F4 C8 S5 . . 111.48(18) ?
F5 C8 S5 . . 107.69(19) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 S1 O1 Mg1 . . . . 106.13(13) ?
C1 S1 O1 Mg1 . . . . -151.28(12) ?
C4 S2 O2 Mg1 . . . . 146.14(13) ?
C3 S2 O2 Mg1 . . . . -110.06(14) ?
C5 S3 O3 Mg1 . . . . -90.6(2) ?
C6 S3 O3 Mg1 . . . . 165.67(16) ?
O5 S4 N1 S5 . . . . -16.1(2) ?
O4 S4 N1 S5 . . . . -153.39(18) ?
C7 S4 N1 S5 . . . . 97.6(2) ?
O7 S5 N1 S4 . . . . -55.4(2) ?
O6 S5 N1 S4 . . . . 84.9(2) ?
C8 S5 N1 S4 . . . . -165.99(18) ?
O5 S4 C7 F2 . . . . 177.7(2) ?
O4 S4 C7 F2 . . . . -56.8(3) ?
N1 S4 C7 F2 . . . . 56.7(3) ?
O5 S4 C7 F3 . . . . 56.2(3) ?
O4 S4 C7 F3 . . . . -178.3(2) ?
N1 S4 C7 F3 . . . . -64.8(3) ?
O5 S4 C7 F1 . . . . -62.6(3) ?
O4 S4 C7 F1 . . . . 62.9(3) ?
N1 S4 C7 F1 . . . . 176.5(2) ?
O7 S5 C8 F6 . . . . -54.4(2) ?
O6 S5 C8 F6 . . . . -178.33(19) ?
N1 S5 C8 F6 . . . . 64.9(2) ?
O7 S5 C8 F4 . . . . -176.23(19) ?
O6 S5 C8 F4 . . . . 59.9(2) ?
N1 S5 C8 F4 . . . . -56.9(2) ?
O7 S5 C8 F5 . . . . 64.6(2) ?
O6 S5 C8 F5 . . . . -59.3(2) ?
N1 S5 C8 F5 . . . . -176.08(19) ?

####################################################################### 
# 
# 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_[Mg(G4)(MIm)2][TFSA]2
_database_code_depnum_ccdc_archive 'CCDC 1900781'
loop_
_audit_author_name
_audit_author_address
'Toshihiko Mandai'
;National Institute for Materials Science
Japan
;
_audit_update_record             
;
2019-04-10 deposited with the CCDC.	2019-04-11 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H68 F24 Mg2 N12 O26 S8'
_chemical_formula_iupac          ?
_chemical_formula_weight         1942.20

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2221(4)
_cell_length_b                   16.1560(4)
_cell_length_c                   20.0391(6)
_cell_angle_alpha                96.153(2)
_cell_angle_beta                 109.150(2)
_cell_angle_gamma                109.657(2)
_cell_volume                     3971.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38347
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      29.35
_cell_measurement_temperature    123

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1984

_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.98

_diffrn_ambient_temperature      123


_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Rigaku XtaLAB PRO'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811

_diffrn_reflns_number            81029
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_theta_min         2.176
_diffrn_reflns_theta_max         29.380
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
;

_reflns_number_total             19017
_reflns_number_gt                15322
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1842
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.066
_refine_ls_number_reflns         19017
_refine_ls_number_parameters     1228
_refine_ls_number_restraints     189
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0991P)²+2.4057P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.635
_refine_diff_density_min         -1.174
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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 0.0060 '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'

#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
#==============================================================================

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C21A 0.1538(6) 0.5550(7) 0.3670(5) 0.039(2) Uani d . P D 0.777(7) A 1
H H21A 0.220248 0.582655 0.408368 0.047 Uiso calc U P R 0.777(7) A 1
C C22A 0.0384(6) 0.5043(7) 0.2581(4) 0.0280(14) Uani d . P D 0.777(7) A 1
H H22A 0.008226 0.486886 0.206381 0.034 Uiso calc U P R 0.777(7) A 1
C C23A -0.0180(6) 0.5040(8) 0.2993(4) 0.0325(17) Uani d . P D 0.777(7) A 1
H H23A -0.094161 0.486644 0.282647 0.039 Uiso calc U P R 0.777(7) A 1
C C24A 0.0356(4) 0.5554(5) 0.4359(2) 0.0721(18) Uani d . P D 0.777(7) A 1
H H24A 0.084484 0.542104 0.476564 0.108 Uiso calc U P R 0.777(7) A 1
H H24B -0.039688 0.518973 0.427639 0.108 Uiso calc U P R 0.777(7) A 1
H H24C 0.04923 0.619939 0.447519 0.108 Uiso calc U P R 0.777(7) A 1
N N2A 0.0547(4) 0.5337(4) 0.3706(3) 0.0313(10) Uani d . P D 0.777(7) A 1
C C21B 0.044(2) 0.495(2) 0.2682(13) 0.028(6) Uani d U P D 0.223(7) A 2
H H21B 0.007782 0.462152 0.218574 0.034 Uiso calc U P R 0.223(7) A 2
C C22B 0.1620(17) 0.5493(18) 0.3758(15) 0.026(5) Uani d U P D 0.223(7) A 2
H H22B 0.222468 0.552479 0.416168 0.031 Uiso calc U P R 0.223(7) A 2
C C23B 0.0727(15) 0.5588(12) 0.3775(11) 0.025(4) Uani d U P D 0.223(7) A 2
H H23B 0.067006 0.594292 0.41585 0.031 Uiso calc U P R 0.223(7) A 2
C C24B -0.1261(8) 0.4828(10) 0.2809(7) 0.046(3) Uani d U P D 0.223(7) A 2
H H24D -0.157295 0.462095 0.315974 0.069 Uiso calc U P R 0.223(7) A 2
H H24E -0.159641 0.434397 0.236158 0.069 Uiso calc U P R 0.223(7) A 2
H H24F -0.139509 0.536326 0.269464 0.069 Uiso calc U P R 0.223(7) A 2
N N2B -0.0085(14) 0.506(2) 0.3123(11) 0.023(5) Uani d U P D 0.223(7) A 2
O O19A 0.7110(4) 0.3856(2) 0.3031(2) 0.0923(13) Uani d . P D 0.889(2) B 3
O O20A 0.5717(3) 0.4220(2) 0.32781(15) 0.0727(10) Uani d . P D 0.889(2) B 3
S S5A 0.67012(8) 0.41036(5) 0.35436(4) 0.0446(2) Uani d . P D 0.889(2) B 3
C C41A 0.6412(4) 0.3158(3) 0.3978(2) 0.0610(10) Uani d . P D 0.889(2) B 3
F F13A 0.7317(3) 0.2998(2) 0.4222(2) 0.1143(13) Uani d . P D 0.889(2) B 3
F F14A 0.5682(3) 0.24198(18) 0.35212(18) 0.0897(11) Uani d . P D 0.889(2) B 3
F F15A 0.6161(3) 0.3350(3) 0.45316(17) 0.0922(12) Uani d . P D 0.889(2) B 3
O O19B 0.7763(16) 0.3946(17) 0.3835(12) 0.073(5) Uani d U P D 0.111(2) B 4
O O20B 0.6619(18) 0.3528(18) 0.4656(10) 0.042(5) Uani d U P D 0.111(2) B 4
S S5B 0.6974(7) 0.3706(6) 0.4113(4) 0.055(2) Uani d U P D 0.111(2) B 4
C C41B 0.5731(14) 0.3302(14) 0.3284(9) 0.061(4) Uani d U P D 0.111(2) B 4
F F13B 0.6084(13) 0.3562(10) 0.2772(7) 0.043(3) Uani d U P D 0.111(2) B 4
F F14B 0.5345(18) 0.2436(12) 0.3170(13) 0.069(6) Uani d U P D 0.111(2) B 4
F F15B 0.5064(13) 0.3659(12) 0.3348(10) 0.055(4) Uani d U P D 0.111(2) B 4
S S7A 0.83030(6) 0.09264(5) 0.64998(4) 0.0309(2) Uani d . P D 0.792(2) C 5
O O23A 0.7828(3) 0.11555(18) 0.69738(18) 0.0575(8) Uani d . P D 0.792(2) C 5
O O24A 0.9299(2) 0.0829(2) 0.68040(13) 0.0461(7) Uani d . P D 0.792(2) C 5
C C44A 0.8615(4) 0.1887(3) 0.6093(2) 0.0469(9) Uani d . P D 0.792(2) C 5
F F19A 0.8964(4) 0.1726(2) 0.55791(18) 0.0798(11) Uani d . P D 0.792(2) C 5
F F20A 0.7751(3) 0.2067(2) 0.5804(2) 0.0942(13) Uani d . P D 0.792(2) C 5
F F21A 0.9371(4) 0.2621(2) 0.6591(2) 0.0635(11) Uani d . P D 0.792(2) C 5
S S7B 0.7988(3) 0.1287(2) 0.59348(15) 0.0346(9) Uani d . P D 0.208(2) C 6
O O23B 0.7338(9) 0.1717(10) 0.6086(8) 0.068(4) Uani d . P D 0.208(2) C 6
O O24B 0.8283(12) 0.1464(8) 0.5346(5) 0.050(3) Uani d . P D 0.208(2) C 6
C C44B 0.9270(9) 0.1783(8) 0.6743(6) 0.044(3) Uani d . P D 0.208(2) C 6
F F19B 0.9049(11) 0.1618(7) 0.7332(4) 0.081(4) Uani d . P D 0.208(2) C 6
F F20B 0.9935(8) 0.1423(8) 0.6694(7) 0.085(4) Uani d . P D 0.208(2) C 6
F F21B 0.9689(14) 0.2665(9) 0.6861(9) 0.065(5) Uani d . P D 0.208(2) C 6
C C1 0.1579(2) 0.68945(19) 0.20987(15) 0.0398(6) Uani d . . . 1.0 . .
H H1A 0.170327 0.736538 0.182975 0.06 Uiso calc U . R 1.0 . .
H H1B 0.200718 0.716357 0.262064 0.06 Uiso calc U . R 1.0 . .
H H1C 0.080763 0.66261 0.201294 0.06 Uiso calc U . R 1.0 . .
C C2 0.1169(2) 0.57216(18) 0.11185(12) 0.0348(5) Uani d . . . 1.0 . .
H H2A 0.127782 0.611569 0.078143 0.042 Uiso calc U . R 1.0 . .
H H2B 0.040828 0.552851 0.107424 0.042 Uiso calc U . R 1.0 . .
C C3 0.14027(19) 0.49131(17) 0.09319(12) 0.0335(5) Uani d . . . 1.0 . .
H H3A 0.081332 0.448068 0.048134 0.04 Uiso calc U . R 1.0 . .
H H3B 0.20936 0.509515 0.086015 0.04 Uiso calc U . R 1.0 . .
C C4 0.1508(2) 0.36412(16) 0.14136(15) 0.0383(6) Uani d . . . 1.0 . .
H H4A 0.211709 0.36698 0.126764 0.046 Uiso calc U . R 1.0 . .
H H4B 0.082337 0.320118 0.102363 0.046 Uiso calc U . R 1.0 . .
C C5 0.1663(2) 0.33724(16) 0.21197(16) 0.0404(6) Uani d . . . 1.0 . .
H H5A 0.102457 0.329245 0.224412 0.048 Uiso calc U . R 1.0 . .
H H5B 0.177035 0.279716 0.209159 0.048 Uiso calc U . R 1.0 . .
C C6 0.2878(2) 0.39677(19) 0.33738(15) 0.0412(6) Uani d . . . 1.0 . .
H H6A 0.298066 0.339251 0.338833 0.049 Uiso calc U . R 1.0 . .
H H6B 0.229489 0.394879 0.354583 0.049 Uiso calc U . R 1.0 . .
C C7 0.3909(2) 0.4759(2) 0.38375(15) 0.0411(6) Uani d . . . 1.0 . .
H H7A 0.409376 0.47584 0.435874 0.049 Uiso calc U . R 1.0 . .
H H7B 0.451294 0.473207 0.370577 0.049 Uiso calc U . R 1.0 . .
C C8 0.4666(2) 0.6369(2) 0.40919(14) 0.0423(6) Uani d . . . 1.0 . .
H H8A 0.523906 0.640954 0.390419 0.051 Uiso calc U . R 1.0 . .
H H8B 0.495517 0.638921 0.461787 0.051 Uiso calc U . R 1.0 . .
C C9 0.4301(2) 0.71266(19) 0.39689(14) 0.0439(6) Uani d . . . 1.0 . .
H H9A 0.378917 0.712303 0.420594 0.053 Uiso calc U . R 1.0 . .
H H9B 0.493019 0.771694 0.417734 0.053 Uiso calc U . R 1.0 . .
C C10 0.4151(3) 0.7781(2) 0.29532(18) 0.0593(9) Uani d . . . 1.0 . .
H H10A 0.406591 0.827745 0.322093 0.089 Uiso calc U . R 1.0 . .
H H10B 0.372728 0.766416 0.243117 0.089 Uiso calc U . R 1.0 . .
H H10C 0.491764 0.795035 0.303814 0.089 Uiso calc U . R 1.0 . .
C C11 0.6651(2) 0.20224(17) 0.21733(14) 0.0351(5) Uani d . . . 1.0 . .
H H11A 0.678581 0.250508 0.19163 0.053 Uiso calc U . R 1.0 . .
H H11B 0.71166 0.226564 0.269239 0.053 Uiso calc U . R 1.0 . .
H H11C 0.588931 0.178741 0.211368 0.053 Uiso calc U . R 1.0 . .
C C12 0.61165(17) 0.08699(15) 0.11415(11) 0.0262(4) Uani d . . . 1.0 . .
H H12A 0.622221 0.128853 0.082122 0.031 Uiso calc U . R 1.0 . .
H H12B 0.536808 0.069161 0.112101 0.031 Uiso calc U . R 1.0 . .
C C13 0.62980(18) 0.00468(16) 0.08954(11) 0.0277(4) Uani d . . . 1.0 . .
H H13A 0.568353 -0.035642 0.044317 0.033 Uiso calc U . R 1.0 . .
H H13B 0.697298 0.02228 0.080334 0.033 Uiso calc U . R 1.0 . .
C C14 0.6373(2) -0.12799(15) 0.12929(13) 0.0310(5) Uani d . . . 1.0 . .
H H14A 0.697808 -0.124535 0.114126 0.037 Uiso calc U . R 1.0 . .
H H14B 0.568152 -0.168512 0.088963 0.037 Uiso calc U . R 1.0 . .
C C15 0.6499(2) -0.16203(15) 0.19695(13) 0.0324(5) Uani d . . . 1.0 . .
H H15A 0.586105 -0.170716 0.209564 0.039 Uiso calc U . R 1.0 . .
H H15B 0.657913 -0.220554 0.190146 0.039 Uiso calc U . R 1.0 . .
C C16 0.7706(2) -0.11564(16) 0.32226(14) 0.0337(5) Uani d . . . 1.0 . .
H H16A 0.779286 -0.174045 0.318778 0.04 Uiso calc U . R 1.0 . .
H H16B 0.711973 -0.120457 0.339802 0.04 Uiso calc U . R 1.0 . .
C C17 0.8743(2) -0.04019(17) 0.37282(13) 0.0323(5) Uani d . . . 1.0 . .
H H17A 0.890936 -0.046289 0.423598 0.039 Uiso calc U . R 1.0 . .
H H17B 0.935 -0.040505 0.359116 0.039 Uiso calc U . R 1.0 . .
C C18 0.95082(19) 0.12144(17) 0.41124(13) 0.0337(5) Uani d . . . 1.0 . .
H H18A 1.011507 0.129544 0.395207 0.04 Uiso calc U . R 1.0 . .
H H18B 0.974675 0.117411 0.462636 0.04 Uiso calc U . R 1.0 . .
C C19 0.9153(2) 0.19834(16) 0.40313(12) 0.0339(5) Uani d . . . 1.0 . .
H H19A 0.860438 0.193423 0.424399 0.041 Uiso calc U . R 1.0 . .
H H19B 0.977902 0.256844 0.428812 0.041 Uiso calc U . R 1.0 . .
C C20 0.9287(3) 0.2703(2) 0.30837(16) 0.0602(10) Uani d . . . 1.0 . .
H H20A 0.933023 0.325126 0.337627 0.09 Uiso calc U . R 1.0 . .
H H20B 0.892227 0.266201 0.256547 0.09 Uiso calc U . R 1.0 . .
H H20C 1.001957 0.27299 0.318072 0.09 Uiso calc U . R 1.0 . .
C C25 0.43982(17) 0.50501(15) 0.20970(11) 0.0253(4) Uani d . . . 1.0 . .
H H25 0.43587 0.457958 0.234665 0.03 Uiso calc U . R 1.0 . .
C C26 0.41607(18) 0.61645(14) 0.16809(12) 0.0260(4) Uani d . . . 1.0 . .
H H26 0.391833 0.663676 0.158532 0.031 Uiso calc U . R 1.0 . .
C C27 0.48336(18) 0.59493(15) 0.14130(12) 0.0274(4) Uani d . . . 1.0 . .
H H27 0.513906 0.623246 0.10986 0.033 Uiso calc U . R 1.0 . .
C C28 0.5628(2) 0.47719(19) 0.15321(15) 0.0367(5) Uani d . . . 1.0 . .
H H28A 0.555778 0.426418 0.176599 0.055 Uiso calc U . R 1.0 . .
H H28B 0.639 0.519268 0.172206 0.055 Uiso calc U . R 1.0 . .
H H28C 0.536899 0.45417 0.100441 0.055 Uiso calc U . R 1.0 . .
C C29 0.64018(17) 0.04316(16) 0.36190(12) 0.0272(4) Uani d . . . 1.0 . .
H H29 0.70558 0.061096 0.403515 0.033 Uiso calc U . R 1.0 . .
C C30 0.52514(17) 0.00341(16) 0.25208(12) 0.0272(4) Uani d . . . 1.0 . .
H H30 0.494209 -0.01232 0.20033 0.033 Uiso calc U . R 1.0 . .
C C31 0.46997(18) 0.00502(17) 0.29490(12) 0.0292(5) Uani d . . . 1.0 . .
H H31 0.394575 -0.008695 0.279485 0.035 Uiso calc U . R 1.0 . .
C C32 0.5235(3) 0.0418(3) 0.43078(16) 0.0602(10) Uani d . . . 1.0 . .
H H32A 0.57464 0.027683 0.469385 0.09 Uiso calc U . R 1.0 . .
H H32B 0.449203 0.000853 0.421322 0.09 Uiso calc U . R 1.0 . .
H H32C 0.532582 0.104627 0.446178 0.09 Uiso calc U . R 1.0 . .
C C33 0.93351(17) 0.01082(15) 0.20735(12) 0.0247(4) Uani d . . . 1.0 . .
H H33 0.930747 -0.036546 0.231898 0.03 Uiso calc U . R 1.0 . .
C C34 0.90577(18) 0.12116(15) 0.16587(12) 0.0271(4) Uani d . . . 1.0 . .
H H34 0.879207 0.167066 0.156039 0.033 Uiso calc U . R 1.0 . .
C C35 0.97526(18) 0.10300(16) 0.13995(13) 0.0288(4) Uani d . . . 1.0 . .
H H35 1.005781 0.13287 0.1091 0.035 Uiso calc U . R 1.0 . .
C C36 1.0593(2) -0.01192(18) 0.15174(15) 0.0371(5) Uani d . . . 1.0 . .
H H36A 1.065446 -0.054699 0.182449 0.056 Uiso calc U . R 1.0 . .
H H36B 1.131684 0.03355 0.162055 0.056 Uiso calc U . R 1.0 . .
H H36C 1.025698 -0.044758 0.100324 0.056 Uiso calc U . R 1.0 . .
C C37 0.6458(3) 0.8031(2) -0.1003(2) 0.0628(10) Uani d . . . 1.0 . .
C C38 0.8389(3) 0.6868(3) 0.1039(2) 0.0740(13) Uani d . . . 1.0 . .
C C39 0.7231(3) 0.37081(19) 0.06349(15) 0.0440(6) Uani d . . . 1.0 . .
C C40 0.8069(2) 0.13547(18) -0.06406(14) 0.0383(6) Uani d . . . 1.0 . .
C C42 0.7776(3) 0.6519(2) 0.40420(19) 0.0560(8) Uani d . . . 1.0 . .
C C43 0.7336(3) -0.1474(2) 0.5917(2) 0.0553(8) Uani d . . . 1.0 . .
F F1 0.65766(19) 0.88260(15) -0.11554(16) 0.0910(9) Uani d . . . 1.0 . .
F F2 0.6155(3) 0.74382(18) -0.16111(13) 0.1099(11) Uani d . . . 1.0 . .
F F3 0.56671(16) 0.77826(19) -0.07663(19) 0.1018(10) Uani d . . . 1.0 . .
F F4 0.8943(2) 0.6490(3) 0.0793(2) 0.1261(13) Uani d . . . 1.0 . .
F F5 0.8213(2) 0.64945(16) 0.15632(12) 0.1020(10) Uani d . . . 1.0 . .
F F6 0.8957(3) 0.77335(17) 0.13125(16) 0.1415(17) Uani d . . . 1.0 . .
F F7 0.7766(2) 0.45482(14) 0.10447(12) 0.0837(8) Uani d . . . 1.0 . .
F F8 0.67543(19) 0.37415(15) -0.00315(10) 0.0703(6) Uani d . . . 1.0 . .
F F9 0.6496(2) 0.32769(18) 0.08783(15) 0.0835(7) Uani d . . . 1.0 . .
F F10 0.77724(17) 0.09662(14) -0.13389(9) 0.0615(5) Uani d . . . 1.0 . .
F F11 0.81822(18) 0.07548(13) -0.02634(10) 0.0641(5) Uani d . . . 1.0 . .
F F12 0.90245(14) 0.20308(15) -0.04340(13) 0.0680(6) Uani d . . . 1.0 . .
F F16 0.6999(2) 0.62414(19) 0.34067(12) 0.0906(8) Uani d . . . 1.0 . .
F F17 0.7771(3) 0.72855(17) 0.43584(17) 0.1144(11) Uani d . . . 1.0 . .
F F18 0.8702(2) 0.6745(3) 0.3998(2) 0.1263(13) Uani d . . . 1.0 . .
F F22 0.7412(3) -0.21974(15) 0.56078(16) 0.0938(9) Uani d . . . 1.0 . .
F F23 0.6366(2) -0.17376(19) 0.5925(2) 0.1001(9) Uani d . . . 1.0 . .
F F24 0.8072(2) -0.11933(17) 0.65825(12) 0.0812(7) Uani d . . . 1.0 . .
Mg Mg1 0.26977(5) 0.55048(5) 0.25723(4) 0.01973(15) Uani d . . . 1.0 . .
Mg Mg2 0.75983(5) 0.04967(4) 0.25400(3) 0.01871(14) Uani d . . . 1.0 . .
N N1 0.14792(14) 0.53356(12) 0.30126(10) 0.0240(4) Uani d U . . 1.0 . .
N N3 0.38820(14) 0.55939(12) 0.21128(9) 0.0225(3) Uani d . . . 1.0 . .
N N4 0.49823(14) 0.52437(12) 0.16868(10) 0.0246(4) Uani d . . . 1.0 . .
N N5 0.63372(13) 0.02804(12) 0.29440(9) 0.0216(3) Uani d . . . 1.0 . .
N N6 0.54397(15) 0.03033(15) 0.36516(10) 0.0302(4) Uani d . . . 1.0 . .
N N7 0.87914(13) 0.06302(12) 0.20878(9) 0.0214(3) Uani d . . . 1.0 . .
N N8 0.99270(14) 0.03289(12) 0.16717(10) 0.0240(4) Uani d . . . 1.0 . .
N N9 0.7447(2) 0.70823(15) -0.02749(12) 0.0395(5) Uani d . . . 1.0 . .
N N10 0.74776(15) 0.21597(12) 0.02909(9) 0.0268(4) Uani d . . . 1.0 . .
N N11 0.7669(2) 0.4893(2) 0.41856(17) 0.0568(7) Uani d . . . 1.0 . .
N N12 0.74006(18) 0.01700(16) 0.58401(15) 0.0436(5) Uani d . . . 1.0 . .
O O1 0.18958(12) 0.62079(10) 0.18552(8) 0.0263(3) Uani d . . . 1.0 . .
O O2 0.14731(12) 0.45158(10) 0.15422(8) 0.0278(3) Uani d . . . 1.0 . .
O O3 0.26109(13) 0.40995(10) 0.26534(9) 0.0310(3) Uani d . . . 1.0 . .
O O4 0.37275(12) 0.55534(12) 0.37042(8) 0.0305(3) Uani d . . . 1.0 . .
O O5 0.37790(13) 0.69914(11) 0.31974(9) 0.0323(4) Uani d . . . 1.0 . .
O O6 0.68859(12) 0.13062(10) 0.18779(7) 0.0233(3) Uani d . . . 1.0 . .
O O7 0.63798(12) -0.03952(10) 0.14807(8) 0.0233(3) Uani d . . . 1.0 . .
O O8 0.74579(12) -0.09389(10) 0.25304(8) 0.0257(3) Uani d . . . 1.0 . .
O O9 0.85784(12) 0.04175(10) 0.36587(8) 0.0255(3) Uani d . . . 1.0 . .
O O10 0.86981(13) 0.19387(10) 0.32675(8) 0.0276(3) Uani d . . . 1.0 . .
O O11 0.79238(18) 0.87283(12) 0.02980(11) 0.0490(5) Uani d . . . 1.0 . .
O O12 0.8444(2) 0.83091(18) -0.06876(15) 0.0651(7) Uani d . . . 1.0 . .
O O13 0.6572(2) 0.70768(14) 0.06370(15) 0.0620(7) Uani d . . . 1.0 . .
O O14 0.66061(18) 0.56988(12) 0.00567(12) 0.0531(5) Uani d . . . 1.0 . .
O O15 0.88950(14) 0.36850(12) 0.03864(10) 0.0410(4) Uani d . . . 1.0 . .
O O16 0.86520(16) 0.32080(12) 0.14585(9) 0.0407(4) Uani d . . . 1.0 . .
O O17 0.70176(15) 0.23679(12) -0.10054(9) 0.0367(4) Uani d . . . 1.0 . .
O O18 0.61207(15) 0.09337(13) -0.07376(11) 0.0468(5) Uani d . . . 1.0 . .
O O21 0.8499(2) 0.6105(2) 0.52693(15) 0.0763(8) Uani d . . . 1.0 . .
O O22 0.65582(17) 0.55840(16) 0.46434(12) 0.0503(5) Uani d . . . 1.0 . .
O O25 0.86172(15) -0.04110(14) 0.54149(11) 0.0448(5) Uani d . . . 1.0 . .
O O26 0.66670(18) -0.09997(16) 0.47194(13) 0.0608(6) Uani d . . . 1.0 . .
S S1 0.77218(5) 0.80980(4) -0.03274(3) 0.03310(14) Uani d . . . 1.0 . .
S S2 0.70924(5) 0.66585(4) 0.03119(3) 0.03152(14) Uani d . . . 1.0 . .
S S3 0.81977(4) 0.31768(3) 0.06990(3) 0.02545(13) Uani d . . . 1.0 . .
S S4 0.70474(4) 0.17487(3) -0.05555(3) 0.02460(12) Uani d . . . 1.0 . .
S S6 0.75707(5) 0.57056(5) 0.46011(3) 0.03730(15) Uani d . . . 1.0 . .
S S8 0.75599(5) -0.06059(4) 0.54075(3) 0.03441(14) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C21A N1 . 1.292(9) ?
C21A N2A . 1.362(8) ?
C21A H21A . 0.95 ?
C22A C23A . 1.325(9) ?
C22A N1 . 1.389(8) ?
C22A H22A . 0.95 ?
C23A N2A . 1.375(7) ?
C23A H23A . 0.95 ?
C24A N2A . 1.453(7) ?
C24A H24A . 0.98 ?
C24A H24B . 0.98 ?
C24A H24C . 0.98 ?
C21B N1 . 1.29(3) ?
C21B N2B . 1.37(2) ?
C21B H21B . 0.95 ?
C22B C23B . 1.34(2) ?
C22B N1 . 1.42(3) ?
C22B H22B . 0.95 ?
C23B N2B . 1.369(15) ?
C23B H23B . 0.95 ?
C24B N2B . 1.471(17) ?
C24B H24D . 0.98 ?
C24B H24E . 0.98 ?
C24B H24F . 0.98 ?
O19A S5A . 1.419(3) ?
O20A S5A . 1.411(3) ?
S5A N11 . 1.575(3) ?
S5A C41A . 1.832(4) ?
C41A F14A . 1.284(5) ?
C41A F15A . 1.309(5) ?
C41A F13A . 1.344(5) ?
O19B S5B . 1.373(16) ?
O19B N11 . 1.68(2) ?
O20B S5B . 1.360(15) ?
S5B N11 . 1.802(10) ?
S5B C41B . 1.838(16) ?
C41B F14B . 1.281(17) ?
C41B F15B . 1.297(17) ?
C41B F13B . 1.330(17) ?
S7A O24A . 1.417(3) ?
S7A O23A . 1.417(3) ?
S7A N12 . 1.541(3) ?
S7A C44A . 1.822(4) ?
C44A F19A . 1.318(5) ?
C44A F20A . 1.319(5) ?
C44A F21A . 1.320(5) ?
S7B O24B . 1.402(10) ?
S7B O23B . 1.414(9) ?
S7B N12 . 1.673(4) ?
S7B C44B . 1.842(10) ?
C44B F20B . 1.289(12) ?
C44B F21B . 1.305(15) ?
C44B F19B . 1.349(13) ?
C1 O1 . 1.427(3) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 O1 . 1.438(3) ?
C2 C3 . 1.492(4) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 O2 . 1.432(3) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 O2 . 1.429(3) ?
C4 C5 . 1.493(4) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 O3 . 1.435(3) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 O3 . 1.426(3) ?
C6 C7 . 1.496(4) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 O4 . 1.428(3) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 O4 . 1.427(3) ?
C8 C9 . 1.496(4) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 O5 . 1.434(3) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 O5 . 1.413(4) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 O6 . 1.430(3) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 O6 . 1.439(2) ?
C12 C13 . 1.501(3) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 O7 . 1.430(3) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 O7 . 1.434(3) ?
C14 C15 . 1.496(3) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 O8 . 1.433(3) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 O8 . 1.428(3) ?
C16 C17 . 1.494(4) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 O9 . 1.433(3) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 O9 . 1.431(3) ?
C18 C19 . 1.496(3) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 O10 . 1.436(3) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 O10 . 1.402(3) ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C25 N3 . 1.325(3) ?
C25 N4 . 1.339(3) ?
C25 H25 . 0.95 ?
C26 C27 . 1.359(3) ?
C26 N3 . 1.381(3) ?
C26 H26 . 0.95 ?
C27 N4 . 1.366(3) ?
C27 H27 . 0.95 ?
C28 N4 . 1.458(3) ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 N5 . 1.315(3) ?
C29 N6 . 1.338(3) ?
C29 H29 . 0.95 ?
C30 C31 . 1.343(3) ?
C30 N5 . 1.385(3) ?
C30 H30 . 0.95 ?
C31 N6 . 1.368(3) ?
C31 H31 . 0.95 ?
C32 N6 . 1.444(3) ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 N7 . 1.326(3) ?
C33 N8 . 1.337(3) ?
C33 H33 . 0.95 ?
C34 C35 . 1.353(3) ?
C34 N7 . 1.383(3) ?
C34 H34 . 0.95 ?
C35 N8 . 1.369(3) ?
C35 H35 . 0.95 ?
C36 N8 . 1.457(3) ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 F2 . 1.310(5) ?
C37 F3 . 1.318(5) ?
C37 F1 . 1.320(4) ?
C37 S1 . 1.821(3) ?
C38 F6 . 1.301(4) ?
C38 F5 . 1.318(5) ?
C38 F4 . 1.323(6) ?
C38 S2 . 1.830(4) ?
C39 F8 . 1.301(3) ?
C39 F9 . 1.316(4) ?
C39 F7 . 1.324(3) ?
C39 S3 . 1.829(3) ?
C40 F11 . 1.311(3) ?
C40 F12 . 1.321(3) ?
C40 F10 . 1.333(3) ?
C40 S4 . 1.819(3) ?
C42 F18 . 1.279(4) ?
C42 F16 . 1.290(4) ?
C42 F17 . 1.332(5) ?
C42 S6 . 1.828(3) ?
C43 F23 . 1.305(4) ?
C43 F24 . 1.309(4) ?
C43 F22 . 1.317(4) ?
C43 S8 . 1.825(3) ?
Mg1 N3 . 2.1420(19) ?
Mg1 N1 . 2.1431(19) ?
Mg1 O1 . 2.1915(16) ?
Mg1 O2 . 2.2157(16) ?
Mg1 O4 . 2.2362(16) ?
Mg1 O3 . 2.2583(17) ?
Mg1 O5 . 2.3041(17) ?
Mg2 N7 . 2.1335(19) ?
Mg2 N5 . 2.1415(19) ?
Mg2 O7 . 2.1991(15) ?
Mg2 O6 . 2.2088(15) ?
Mg2 O8 . 2.2576(16) ?
Mg2 O9 . 2.2620(15) ?
Mg2 O10 . 2.3072(16) ?
N9 S2 . 1.560(2) ?
N9 S1 . 1.578(2) ?
N10 S3 . 1.5645(18) ?
N10 S4 . 1.5800(18) ?
N11 S6 . 1.549(3) ?
N12 S8 . 1.569(2) ?
O11 S1 . 1.408(2) ?
O12 S1 . 1.413(2) ?
O13 S2 . 1.409(2) ?
O14 S2 . 1.4214(19) ?
O15 S3 . 1.4214(18) ?
O16 S3 . 1.4326(17) ?
O17 S4 . 1.4185(17) ?
O18 S4 . 1.4205(18) ?
O21 S6 . 1.426(2) ?
O22 S6 . 1.419(2) ?
O25 S8 . 1.423(2) ?
O26 S8 . 1.428(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C21A N2A . . 112.8(6) ?
N1 C21A H21A . . 123.6 ?
N2A C21A H21A . . 123.6 ?
C23A C22A N1 . . 110.5(6) ?
C23A C22A H22A . . 124.8 ?
N1 C22A H22A . . 124.8 ?
C22A C23A N2A . . 107.0(6) ?
C22A C23A H23A . . 126.5 ?
N2A C23A H23A . . 126.5 ?
N2A C24A H24A . . 109.5 ?
N2A C24A H24B . . 109.5 ?
H24A C24A H24B . . 109.5 ?
N2A C24A H24C . . 109.5 ?
H24A C24A H24C . . 109.5 ?
H24B C24A H24C . . 109.5 ?
C21A N2A C23A . . 105.1(6) ?
C21A N2A C24A . . 125.5(5) ?
C23A N2A C24A . . 128.4(6) ?
N1 C21B N2B . . 112.6(18) ?
N1 C21B H21B . . 123.7 ?
N2B C21B H21B . . 123.7 ?
C23B C22B N1 . . 106.2(18) ?
C23B C22B H22B . . 126.9 ?
N1 C22B H22B . . 126.9 ?
C22B C23B N2B . . 105.3(19) ?
C22B C23B H23B . . 127.4 ?
N2B C23B H23B . . 127.4 ?
N2B C24B H24D . . 109.5 ?
N2B C24B H24E . . 109.5 ?
H24D C24B H24E . . 109.5 ?
N2B C24B H24F . . 109.5 ?
H24D C24B H24F . . 109.5 ?
H24E C24B H24F . . 109.5 ?
C21B N2B C23B . . 104.5(19) ?
C21B N2B C24B . . 120.1(18) ?
C23B N2B C24B . . 134.(2) ?
O20A S5A O19A . . 118.0(2) ?
O20A S5A N11 . . 116.14(15) ?
O19A S5A N11 . . 107.8(2) ?
O20A S5A C41A . . 104.4(2) ?
O19A S5A C41A . . 106.0(2) ?
N11 S5A C41A . . 102.79(18) ?
F14A C41A F15A . . 111.2(4) ?
F14A C41A F13A . . 105.4(4) ?
F15A C41A F13A . . 108.5(4) ?
F14A C41A S5A . . 112.2(3) ?
F15A C41A S5A . . 112.2(3) ?
F13A C41A S5A . . 107.0(3) ?
S5B O19B N11 . . 71.6(10) ?
O20B S5B O19B . . 153.2(15) ?
O20B S5B N11 . . 114.6(12) ?
O19B S5B N11 . . 62.2(11) ?
O20B S5B C41B . . 104.5(11) ?
O19B S5B C41B . . 101.8(12) ?
N11 S5B C41B . . 105.9(7) ?
F14B C41B F15B . . 113.8(18) ?
F14B C41B F13B . . 110.8(18) ?
F15B C41B F13B . . 110.8(17) ?
F14B C41B S5B . . 105.1(15) ?
F15B C41B S5B . . 111.9(14) ?
F13B C41B S5B . . 103.8(12) ?
O24A S7A O23A . . 118.63(19) ?
O24A S7A N12 . . 116.95(14) ?
O23A S7A N12 . . 108.03(17) ?
O24A S7A C44A . . 104.6(2) ?
O23A S7A C44A . . 104.53(18) ?
N12 S7A C44A . . 101.79(17) ?
F19A C44A F20A . . 108.5(4) ?
F19A C44A F21A . . 108.3(4) ?
F20A C44A F21A . . 107.4(4) ?
F19A C44A S7A . . 111.1(3) ?
F20A C44A S7A . . 110.8(3) ?
F21A C44A S7A . . 110.5(3) ?
O24B S7B O23B . . 116.2(9) ?
O24B S7B N12 . . 110.7(5) ?
O23B S7B N12 . . 110.0(7) ?
O24B S7B C44B . . 105.0(7) ?
O23B S7B C44B . . 104.5(6) ?
N12 S7B C44B . . 110.1(4) ?
F20B C44B F21B . . 112.7(14) ?
F20B C44B F19B . . 108.1(12) ?
F21B C44B F19B . . 105.3(12) ?
F20B C44B S7B . . 111.4(8) ?
F21B C44B S7B . . 110.8(9) ?
F19B C44B S7B . . 108.2(8) ?
O1 C1 H1A . . 109.5 ?
O1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
O1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
O1 C2 C3 . . 108.05(18) ?
O1 C2 H2A . . 110.1 ?
C3 C2 H2A . . 110.1 ?
O1 C2 H2B . . 110.1 ?
C3 C2 H2B . . 110.1 ?
H2A C2 H2B . . 108.4 ?
O2 C3 C2 . . 105.06(18) ?
O2 C3 H3A . . 110.7 ?
C2 C3 H3A . . 110.7 ?
O2 C3 H3B . . 110.7 ?
C2 C3 H3B . . 110.7 ?
H3A C3 H3B . . 108.8 ?
O2 C4 C5 . . 105.48(19) ?
O2 C4 H4A . . 110.6 ?
C5 C4 H4A . . 110.6 ?
O2 C4 H4B . . 110.6 ?
C5 C4 H4B . . 110.6 ?
H4A C4 H4B . . 108.8 ?
O3 C5 C4 . . 105.7(2) ?
O3 C5 H5A . . 110.6 ?
C4 C5 H5A . . 110.6 ?
O3 C5 H5B . . 110.6 ?
C4 C5 H5B . . 110.6 ?
H5A C5 H5B . . 108.7 ?
O3 C6 C7 . . 105.81(19) ?
O3 C6 H6A . . 110.6 ?
C7 C6 H6A . . 110.6 ?
O3 C6 H6B . . 110.6 ?
C7 C6 H6B . . 110.6 ?
H6A C6 H6B . . 108.7 ?
O4 C7 C6 . . 106.52(19) ?
O4 C7 H7A . . 110.4 ?
C6 C7 H7A . . 110.4 ?
O4 C7 H7B . . 110.4 ?
C6 C7 H7B . . 110.4 ?
H7A C7 H7B . . 108.6 ?
O4 C8 C9 . . 105.80(19) ?
O4 C8 H8A . . 110.6 ?
C9 C8 H8A . . 110.6 ?
O4 C8 H8B . . 110.6 ?
C9 C8 H8B . . 110.6 ?
H8A C8 H8B . . 108.7 ?
O5 C9 C8 . . 107.4(2) ?
O5 C9 H9A . . 110.2 ?
C8 C9 H9A . . 110.2 ?
O5 C9 H9B . . 110.2 ?
C8 C9 H9B . . 110.2 ?
H9A C9 H9B . . 108.5 ?
O5 C10 H10A . . 109.5 ?
O5 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
O5 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
O6 C11 H11A . . 109.5 ?
O6 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
O6 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
O6 C12 C13 . . 107.66(16) ?
O6 C12 H12A . . 110.2 ?
C13 C12 H12A . . 110.2 ?
O6 C12 H12B . . 110.2 ?
C13 C12 H12B . . 110.2 ?
H12A C12 H12B . . 108.5 ?
O7 C13 C12 . . 105.23(17) ?
O7 C13 H13A . . 110.7 ?
C12 C13 H13A . . 110.7 ?
O7 C13 H13B . . 110.7 ?
C12 C13 H13B . . 110.7 ?
H13A C13 H13B . . 108.8 ?
O7 C14 C15 . . 105.43(18) ?
O7 C14 H14A . . 110.7 ?
C15 C14 H14A . . 110.7 ?
O7 C14 H14B . . 110.7 ?
C15 C14 H14B . . 110.7 ?
H14A C14 H14B . . 108.8 ?
O8 C15 C14 . . 105.78(18) ?
O8 C15 H15A . . 110.6 ?
C14 C15 H15A . . 110.6 ?
O8 C15 H15B . . 110.6 ?
C14 C15 H15B . . 110.6 ?
H15A C15 H15B . . 108.7 ?
O8 C16 C17 . . 106.23(18) ?
O8 C16 H16A . . 110.5 ?
C17 C16 H16A . . 110.5 ?
O8 C16 H16B . . 110.5 ?
C17 C16 H16B . . 110.5 ?
H16A C16 H16B . . 108.7 ?
O9 C17 C16 . . 105.93(17) ?
O9 C17 H17A . . 110.6 ?
C16 C17 H17A . . 110.6 ?
O9 C17 H17B . . 110.6 ?
C16 C17 H17B . . 110.6 ?
H17A C17 H17B . . 108.7 ?
O9 C18 C19 . . 105.50(17) ?
O9 C18 H18A . . 110.6 ?
C19 C18 H18A . . 110.6 ?
O9 C18 H18B . . 110.6 ?
C19 C18 H18B . . 110.6 ?
H18A C18 H18B . . 108.8 ?
O10 C19 C18 . . 107.85(19) ?
O10 C19 H19A . . 110.1 ?
C18 C19 H19A . . 110.1 ?
O10 C19 H19B . . 110.1 ?
C18 C19 H19B . . 110.1 ?
H19A C19 H19B . . 108.5 ?
O10 C20 H20A . . 109.5 ?
O10 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
O10 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
N3 C25 N4 . . 111.83(19) ?
N3 C25 H25 . . 124.1 ?
N4 C25 H25 . . 124.1 ?
C27 C26 N3 . . 109.79(19) ?
C27 C26 H26 . . 125.1 ?
N3 C26 H26 . . 125.1 ?
C26 C27 N4 . . 106.1(2) ?
C26 C27 H27 . . 126.9 ?
N4 C27 H27 . . 126.9 ?
N4 C28 H28A . . 109.5 ?
N4 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
N4 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
N5 C29 N6 . . 112.18(18) ?
N5 C29 H29 . . 123.9 ?
N6 C29 H29 . . 123.9 ?
C31 C30 N5 . . 110.05(19) ?
C31 C30 H30 . . 125.0 ?
N5 C30 H30 . . 125.0 ?
C30 C31 N6 . . 106.32(19) ?
C30 C31 H31 . . 126.8 ?
N6 C31 H31 . . 126.8 ?
N6 C32 H32A . . 109.5 ?
N6 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
N6 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
N7 C33 N8 . . 111.85(19) ?
N7 C33 H33 . . 124.1 ?
N8 C33 H33 . . 124.1 ?
C35 C34 N7 . . 109.96(19) ?
C35 C34 H34 . . 125.0 ?
N7 C34 H34 . . 125.0 ?
C34 C35 N8 . . 106.12(19) ?
C34 C35 H35 . . 126.9 ?
N8 C35 H35 . . 126.9 ?
N8 C36 H36A . . 109.5 ?
N8 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
N8 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
F2 C37 F3 . . 107.4(3) ?
F2 C37 F1 . . 107.8(3) ?
F3 C37 F1 . . 108.7(3) ?
F2 C37 S1 . . 111.4(3) ?
F3 C37 S1 . . 111.2(3) ?
F1 C37 S1 . . 110.2(2) ?
F6 C38 F5 . . 108.5(4) ?
F6 C38 F4 . . 110.2(4) ?
F5 C38 F4 . . 107.0(4) ?
F6 C38 S2 . . 110.8(3) ?
F5 C38 S2 . . 109.6(3) ?
F4 C38 S2 . . 110.6(3) ?
F8 C39 F9 . . 109.5(3) ?
F8 C39 F7 . . 108.2(2) ?
F9 C39 F7 . . 107.9(3) ?
F8 C39 S3 . . 111.3(2) ?
F9 C39 S3 . . 111.37(19) ?
F7 C39 S3 . . 108.5(2) ?
F11 C40 F12 . . 108.5(2) ?
F11 C40 F10 . . 107.9(2) ?
F12 C40 F10 . . 107.3(3) ?
F11 C40 S4 . . 112.5(2) ?
F12 C40 S4 . . 111.78(18) ?
F10 C40 S4 . . 108.70(17) ?
F18 C42 F16 . . 111.7(4) ?
F18 C42 F17 . . 105.3(3) ?
F16 C42 F17 . . 105.9(3) ?
F18 C42 S6 . . 112.4(3) ?
F16 C42 S6 . . 112.1(2) ?
F17 C42 S6 . . 109.0(3) ?
F23 C43 F24 . . 110.4(3) ?
F23 C43 F22 . . 106.7(3) ?
F24 C43 F22 . . 106.4(3) ?
F23 C43 S8 . . 111.4(2) ?
F24 C43 S8 . . 111.4(2) ?
F22 C43 S8 . . 110.2(3) ?
N3 Mg1 N1 . . 176.83(8) ?
N3 Mg1 O1 . . 95.37(7) ?
N1 Mg1 O1 . . 86.11(7) ?
N3 Mg1 O2 . . 87.40(7) ?
N1 Mg1 O2 . . 90.44(7) ?
O1 Mg1 O2 . . 70.74(6) ?
N3 Mg1 O4 . . 96.76(7) ?
N1 Mg1 O4 . . 83.45(7) ?
O1 Mg1 O4 . . 146.68(7) ?
O2 Mg1 O4 . . 140.65(7) ?
N3 Mg1 O3 . . 86.98(7) ?
N1 Mg1 O3 . . 90.11(7) ?
O1 Mg1 O3 . . 141.30(7) ?
O2 Mg1 O3 . . 70.80(6) ?
O4 Mg1 O3 . . 70.38(6) ?
N3 Mg1 O5 . . 86.08(7) ?
N1 Mg1 O5 . . 96.96(7) ?
O1 Mg1 O5 . . 79.51(6) ?
O2 Mg1 O5 . . 148.76(7) ?
O4 Mg1 O5 . . 70.53(6) ?
O3 Mg1 O5 . . 139.11(7) ?
N7 Mg2 N5 . . 176.31(7) ?
N7 Mg2 O7 . . 87.61(6) ?
N5 Mg2 O7 . . 89.06(6) ?
N7 Mg2 O6 . . 93.81(6) ?
N5 Mg2 O6 . . 86.59(6) ?
O7 Mg2 O6 . . 70.87(6) ?
N7 Mg2 O8 . . 87.10(6) ?
N5 Mg2 O8 . . 90.33(7) ?
O7 Mg2 O8 . . 71.20(6) ?
O6 Mg2 O8 . . 141.99(6) ?
N7 Mg2 O9 . . 97.38(6) ?
N5 Mg2 O9 . . 84.19(6) ?
O7 Mg2 O9 . . 140.29(6) ?
O6 Mg2 O9 . . 147.03(6) ?
O8 Mg2 O9 . . 69.75(6) ?
N7 Mg2 O10 . . 87.23(7) ?
N5 Mg2 O10 . . 96.45(7) ?
O7 Mg2 O10 . . 149.52(6) ?
O6 Mg2 O10 . . 79.53(6) ?
O8 Mg2 O10 . . 138.39(6) ?
O9 Mg2 O10 . . 70.19(6) ?
C21A N1 C22A . . 104.3(4) ?
C21B N1 C22B . . 102.3(12) ?
C21B N1 Mg1 . . 129.0(10) ?
C21A N1 Mg1 . . 132.2(4) ?
C22A N1 Mg1 . . 123.1(3) ?
C22B N1 Mg1 . . 128.1(9) ?
C25 N3 C26 . . 104.82(18) ?
C25 N3 Mg1 . . 128.20(15) ?
C26 N3 Mg1 . . 126.47(14) ?
C25 N4 C27 . . 107.41(18) ?
C25 N4 C28 . . 126.8(2) ?
C27 N4 C28 . . 125.7(2) ?
C29 N5 C30 . . 104.51(17) ?
C29 N5 Mg2 . . 129.82(14) ?
C30 N5 Mg2 . . 125.32(14) ?
C29 N6 C31 . . 106.94(19) ?
C29 N6 C32 . . 126.0(2) ?
C31 N6 C32 . . 127.0(2) ?
C33 N7 C34 . . 104.68(18) ?
C33 N7 Mg2 . . 128.12(15) ?
C34 N7 Mg2 . . 126.69(14) ?
C33 N8 C35 . . 107.38(18) ?
C33 N8 C36 . . 126.71(19) ?
C35 N8 C36 . . 125.8(2) ?
S2 N9 S1 . . 126.32(13) ?
S3 N10 S4 . . 125.83(12) ?
S6 N11 S5A . . 124.85(17) ?
S6 N11 O19B . . 171.8(8) ?
S6 N11 S5B . . 127.5(3) ?
O19B N11 S5B . . 46.3(6) ?
S7A N12 S8 . . 124.86(14) ?
S8 N12 S7B . . 127.73(19) ?
C1 O1 C2 . . 109.81(18) ?
C1 O1 Mg1 . . 124.08(14) ?
C2 O1 Mg1 . . 118.84(14) ?
C4 O2 C3 . . 113.36(19) ?
C4 O2 Mg1 . . 116.88(14) ?
C3 O2 Mg1 . . 111.48(13) ?
C6 O3 C5 . . 113.71(19) ?
C6 O3 Mg1 . . 114.69(15) ?
C5 O3 Mg1 . . 115.00(14) ?
C8 O4 C7 . . 112.81(18) ?
C8 O4 Mg1 . . 116.88(15) ?
C7 O4 Mg1 . . 118.00(15) ?
C10 O5 C9 . . 113.0(2) ?
C10 O5 Mg1 . . 131.61(16) ?
C9 O5 Mg1 . . 114.65(15) ?
C11 O6 C12 . . 109.85(16) ?
C11 O6 Mg2 . . 123.45(13) ?
C12 O6 Mg2 . . 118.69(12) ?
C13 O7 C14 . . 112.97(16) ?
C13 O7 Mg2 . . 113.54(12) ?
C14 O7 Mg2 . . 117.04(13) ?
C16 O8 C15 . . 113.39(17) ?
C16 O8 Mg2 . . 115.88(13) ?
C15 O8 Mg2 . . 114.58(13) ?
C18 O9 C17 . . 113.01(16) ?
C18 O9 Mg2 . . 117.30(13) ?
C17 O9 Mg2 . . 118.02(13) ?
C20 O10 C19 . . 112.30(19) ?
C20 O10 Mg2 . . 128.89(16) ?
C19 O10 Mg2 . . 114.59(13) ?
O11 S1 O12 . . 119.12(15) ?
O11 S1 N9 . . 116.73(12) ?
O12 S1 N9 . . 107.87(14) ?
O11 S1 C37 . . 105.10(17) ?
O12 S1 C37 . . 103.27(18) ?
N9 S1 C37 . . 102.41(14) ?
O13 S2 O14 . . 117.62(14) ?
O13 S2 N9 . . 116.36(12) ?
O14 S2 N9 . . 109.13(13) ?
O13 S2 C38 . . 105.5(2) ?
O14 S2 C38 . . 103.43(16) ?
N9 S2 C38 . . 102.69(17) ?
O15 S3 O16 . . 118.10(11) ?
O15 S3 N10 . . 116.84(11) ?
O16 S3 N10 . . 107.06(10) ?
O15 S3 C39 . . 104.63(13) ?
O16 S3 C39 . . 103.90(12) ?
N10 S3 C39 . . 104.59(12) ?
O17 S4 O18 . . 119.45(12) ?
O17 S4 N10 . . 116.51(10) ?
O18 S4 N10 . . 107.17(11) ?
O17 S4 C40 . . 104.79(12) ?
O18 S4 C40 . . 103.48(13) ?
N10 S4 C40 . . 103.33(11) ?
O22 S6 O21 . . 116.30(17) ?
O22 S6 N11 . . 118.32(15) ?
O21 S6 N11 . . 107.92(17) ?
O22 S6 C42 . . 105.45(15) ?
O21 S6 C42 . . 104.83(17) ?
N11 S6 C42 . . 102.11(17) ?
O25 S8 O26 . . 117.56(15) ?
O25 S8 N12 . . 116.63(12) ?
O26 S8 N12 . . 108.62(14) ?
O25 S8 C43 . . 105.55(15) ?
O26 S8 C43 . . 104.11(16) ?
N12 S8 C43 . . 102.38(16) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C22A C23A N2A . . . . 0.2(12) ?
N1 C21A N2A C23A . . . . -5.9(10) ?
N1 C21A N2A C24A . . . . -175.2(6) ?
C22A C23A N2A C21A . . . . 3.3(12) ?
C22A C23A N2A C24A . . . . 172.1(8) ?
N1 C22B C23B N2B . . . . 30.(3) ?
N1 C21B N2B C23B . . . . 1.(4) ?
N1 C21B N2B C24B . . . . 168.(2) ?
C22B C23B N2B C21B . . . . -20.(3) ?
C22B C23B N2B C24B . . . . 176.(3) ?
O20A S5A C41A F14A . . . . 63.0(4) ?
O19A S5A C41A F14A . . . . -62.3(4) ?
N11 S5A C41A F14A . . . . -175.4(3) ?
O20A S5A C41A F15A . . . . -63.0(4) ?
O19A S5A C41A F15A . . . . 171.7(4) ?
N11 S5A C41A F15A . . . . 58.7(4) ?
O20A S5A C41A F13A . . . . 178.1(3) ?
O19A S5A C41A F13A . . . . 52.8(4) ?
N11 S5A C41A F13A . . . . -60.2(3) ?
N11 O19B S5B O20B . . . . -90.(4) ?
N11 O19B S5B C41B . . . . 101.9(9) ?
O20B S5B C41B F14B . . . . -70.(2) ?
O19B S5B C41B F14B . . . . 105.0(18) ?
N11 S5B C41B F14B . . . . 169.1(14) ?
O20B S5B C41B F15B . . . . 54.(2) ?
O19B S5B C41B F15B . . . . -131.0(18) ?
N11 S5B C41B F15B . . . . -66.9(16) ?
O20B S5B C41B F13B . . . . 174.0(17) ?
O19B S5B C41B F13B . . . . -11.5(18) ?
N11 S5B C41B F13B . . . . 52.6(13) ?
O24A S7A C44A F19A . . . . 61.0(4) ?
O23A S7A C44A F19A . . . . -173.6(3) ?
N12 S7A C44A F19A . . . . -61.2(3) ?
O24A S7A C44A F20A . . . . -178.3(3) ?
O23A S7A C44A F20A . . . . -52.9(4) ?
N12 S7A C44A F20A . . . . 59.5(3) ?
O24A S7A C44A F21A . . . . -59.3(4) ?
O23A S7A C44A F21A . . . . 66.1(4) ?
N12 S7A C44A F21A . . . . 178.5(4) ?
O24B S7B C44B F20B . . . . -59.9(13) ?
O23B S7B C44B F20B . . . . 177.3(13) ?
N12 S7B C44B F20B . . . . 59.3(12) ?
O24B S7B C44B F21B . . . . 66.5(13) ?
O23B S7B C44B F21B . . . . -56.3(15) ?
N12 S7B C44B F21B . . . . -174.3(12) ?
O24B S7B C44B F19B . . . . -178.6(9) ?
O23B S7B C44B F19B . . . . 58.6(11) ?
N12 S7B C44B F19B . . . . -59.4(8) ?
O1 C2 C3 O2 . . . . 46.5(2) ?
O2 C4 C5 O3 . . . . -54.5(2) ?
O3 C6 C7 O4 . . . . 52.4(3) ?
O4 C8 C9 O5 . . . . -53.5(3) ?
O6 C12 C13 O7 . . . . 46.6(2) ?
O7 C14 C15 O8 . . . . -54.3(2) ?
O8 C16 C17 O9 . . . . 52.0(2) ?
O9 C18 C19 O10 . . . . -53.5(3) ?
N3 C26 C27 N4 . . . . -0.6(2) ?
N5 C30 C31 N6 . . . . -0.4(3) ?
N7 C34 C35 N8 . . . . -0.2(3) ?
N2B C21B N1 C22B . . . . 16.(3) ?
N2B C21B N1 Mg1 . . . . -172.7(19) ?
N2A C21A N1 C22A . . . . 5.9(9) ?
N2A C21A N1 Mg1 . . . . 178.4(4) ?
C23A C22A N1 C21A . . . . -3.7(11) ?
C23A C22A N1 Mg1 . . . . -177.0(7) ?
C23B C22B N1 C21B . . . . -29.(3) ?
C23B C22B N1 Mg1 . . . . 160.2(11) ?
N4 C25 N3 C26 . . . . 0.2(2) ?
N4 C25 N3 Mg1 . . . . 172.26(14) ?
C27 C26 N3 C25 . . . . 0.2(2) ?
C27 C26 N3 Mg1 . . . . -172.01(15) ?
N3 C25 N4 C27 . . . . -0.5(2) ?
N3 C25 N4 C28 . . . . -178.3(2) ?
C26 C27 N4 C25 . . . . 0.7(2) ?
C26 C27 N4 C28 . . . . 178.5(2) ?
N6 C29 N5 C30 . . . . -0.3(3) ?
N6 C29 N5 Mg2 . . . . 173.11(15) ?
C31 C30 N5 C29 . . . . 0.4(3) ?
C31 C30 N5 Mg2 . . . . -173.38(16) ?
N5 C29 N6 C31 . . . . 0.1(3) ?
N5 C29 N6 C32 . . . . -179.6(3) ?
C30 C31 N6 C29 . . . . 0.2(3) ?
C30 C31 N6 C32 . . . . 179.9(3) ?
N8 C33 N7 C34 . . . . 0.6(2) ?
N8 C33 N7 Mg2 . . . . 172.73(14) ?
C35 C34 N7 C33 . . . . -0.2(2) ?
C35 C34 N7 Mg2 . . . . -172.51(15) ?
N7 C33 N8 C35 . . . . -0.7(2) ?
N7 C33 N8 C36 . . . . -177.8(2) ?
C34 C35 N8 C33 . . . . 0.6(2) ?
C34 C35 N8 C36 . . . . 177.7(2) ?
O20A S5A N11 S6 . . . . 8.4(3) ?
O19A S5A N11 S6 . . . . 143.4(2) ?
C41A S5A N11 S6 . . . . -105.0(3) ?
O20B S5B N11 S6 . . . . -22.8(13) ?
O19B S5B N11 S6 . . . . -173.0(11) ?
C41B S5B N11 S6 . . . . 91.9(7) ?
O20B S5B N11 O19B . . . . 150.2(17) ?
C41B S5B N11 O19B . . . . -95.1(13) ?
O24A S7A N12 S8 . . . . -10.4(3) ?
O23A S7A N12 S8 . . . . -147.3(2) ?
C44A S7A N12 S8 . . . . 102.9(2) ?
O24B S7B N12 S8 . . . . 25.9(7) ?
O23B S7B N12 S8 . . . . 155.7(6) ?
C44B S7B N12 S8 . . . . -89.7(5) ?
C3 C2 O1 C1 . . . . -170.0(2) ?
C3 C2 O1 Mg1 . . . . -18.6(2) ?
C5 C4 O2 C3 . . . . 175.89(19) ?
C5 C4 O2 Mg1 . . . . 44.1(2) ?
C2 C3 O2 C4 . . . . 169.77(18) ?
C2 C3 O2 Mg1 . . . . -55.86(19) ?
C7 C6 O3 C5 . . . . 176.9(2) ?
C7 C6 O3 Mg1 . . . . -47.9(2) ?
C4 C5 O3 C6 . . . . 179.0(2) ?
C4 C5 O3 Mg1 . . . . 43.9(2) ?
C9 C8 O4 C7 . . . . -172.9(2) ?
C9 C8 O4 Mg1 . . . . 45.4(3) ?
C6 C7 O4 C8 . . . . -177.6(2) ?
C6 C7 O4 Mg1 . . . . -36.4(2) ?
C8 C9 O5 C10 . . . . -131.2(3) ?
C8 C9 O5 Mg1 . . . . 40.1(3) ?
C13 C12 O6 C11 . . . . -172.06(19) ?
C13 C12 O6 Mg2 . . . . -22.1(2) ?
C12 C13 O7 C14 . . . . 170.09(17) ?
C12 C13 O7 Mg2 . . . . -53.59(18) ?
C15 C14 O7 C13 . . . . 178.22(18) ?
C15 C14 O7 Mg2 . . . . 43.5(2) ?
C17 C16 O8 C15 . . . . 177.58(18) ?
C17 C16 O8 Mg2 . . . . -46.9(2) ?
C14 C15 O8 C16 . . . . -179.85(19) ?
C14 C15 O8 Mg2 . . . . 44.0(2) ?
C19 C18 O9 C17 . . . . -173.98(19) ?
C19 C18 O9 Mg2 . . . . 43.5(2) ?
C16 C17 O9 C18 . . . . -179.88(19) ?
C16 C17 O9 Mg2 . . . . -37.6(2) ?
C18 C19 O10 C20 . . . . -117.1(3) ?
C18 C19 O10 Mg2 . . . . 42.0(2) ?
S2 N9 S1 O11 . . . . 16.5(2) ?
S2 N9 S1 O12 . . . . 153.81(19) ?
S2 N9 S1 C37 . . . . -97.7(2) ?
F2 C37 S1 O11 . . . . -177.9(3) ?
F3 C37 S1 O11 . . . . -58.2(3) ?
F1 C37 S1 O11 . . . . 62.4(3) ?
F2 C37 S1 O12 . . . . 56.5(3) ?
F3 C37 S1 O12 . . . . 176.3(3) ?
F1 C37 S1 O12 . . . . -63.1(4) ?
F2 C37 S1 N9 . . . . -55.5(3) ?
F3 C37 S1 N9 . . . . 64.2(3) ?
F1 C37 S1 N9 . . . . -175.1(3) ?
S1 N9 S2 O13 . . . . 26.2(3) ?
S1 N9 S2 O14 . . . . 162.25(18) ?
S1 N9 S2 C38 . . . . -88.5(2) ?
F6 C38 S2 O13 . . . . -58.3(4) ?
F5 C38 S2 O13 . . . . 61.3(3) ?
F4 C38 S2 O13 . . . . 179.1(3) ?
F6 C38 S2 O14 . . . . 177.5(4) ?
F5 C38 S2 O14 . . . . -62.8(4) ?
F4 C38 S2 O14 . . . . 55.0(3) ?
F6 C38 S2 N9 . . . . 64.0(4) ?
F5 C38 S2 N9 . . . . -176.3(3) ?
F4 C38 S2 N9 . . . . -58.6(3) ?
S4 N10 S3 O15 . . . . -28.7(2) ?
S4 N10 S3 O16 . . . . -163.71(15) ?
S4 N10 S3 C39 . . . . 86.43(17) ?
F8 C39 S3 O15 . . . . 54.7(3) ?
F9 C39 S3 O15 . . . . 177.2(2) ?
F7 C39 S3 O15 . . . . -64.2(2) ?
F8 C39 S3 O16 . . . . 179.2(2) ?
F9 C39 S3 O16 . . . . -58.3(2) ?
F7 C39 S3 O16 . . . . 60.2(2) ?
F8 C39 S3 N10 . . . . -68.7(2) ?
F9 C39 S3 N10 . . . . 53.8(2) ?
F7 C39 S3 N10 . . . . 172.4(2) ?
S3 N10 S4 O17 . . . . -20.6(2) ?
S3 N10 S4 O18 . . . . -157.43(15) ?
S3 N10 S4 C40 . . . . 93.67(17) ?
F11 C40 S4 O17 . . . . -178.71(18) ?
F12 C40 S4 O17 . . . . 59.0(2) ?
F10 C40 S4 O17 . . . . -59.3(2) ?
F11 C40 S4 O18 . . . . -52.8(2) ?
F12 C40 S4 O18 . . . . -175.1(2) ?
F10 C40 S4 O18 . . . . 66.6(2) ?
F11 C40 S4 N10 . . . . 58.8(2) ?
F12 C40 S4 N10 . . . . -63.5(2) ?
F10 C40 S4 N10 . . . . 178.25(19) ?
S5A N11 S6 O22 . . . . 27.3(3) ?
S5B N11 S6 O22 . . . . -32.6(4) ?
S5A N11 S6 O21 . . . . 162.0(2) ?
S5B N11 S6 O21 . . . . 102.1(4) ?
S5A N11 S6 C42 . . . . -87.8(3) ?
S5B N11 S6 C42 . . . . -147.8(4) ?
F18 C42 S6 O22 . . . . 175.4(3) ?
F16 C42 S6 O22 . . . . -57.8(3) ?
F17 C42 S6 O22 . . . . 59.1(3) ?
F18 C42 S6 O21 . . . . 52.1(4) ?
F16 C42 S6 O21 . . . . 178.9(3) ?
F17 C42 S6 O21 . . . . -64.2(3) ?
F18 C42 S6 N11 . . . . -60.4(3) ?
F16 C42 S6 N11 . . . . 66.5(3) ?
F17 C42 S6 N11 . . . . -176.7(3) ?
S7A N12 S8 O25 . . . . -26.7(3) ?
S7B N12 S8 O25 . . . . 35.4(3) ?
S7A N12 S8 O26 . . . . -162.4(2) ?
S7B N12 S8 O26 . . . . -100.2(2) ?
S7A N12 S8 C43 . . . . 87.9(2) ?
S7B N12 S8 C43 . . . . 150.1(2) ?
F23 C43 S8 O25 . . . . -177.5(3) ?
F24 C43 S8 O25 . . . . 58.6(3) ?
F22 C43 S8 O25 . . . . -59.2(3) ?
F23 C43 S8 O26 . . . . -53.1(3) ?
F24 C43 S8 O26 . . . . -177.0(3) ?
F22 C43 S8 O26 . . . . 65.2(3) ?
F23 C43 S8 N12 . . . . 59.9(3) ?
F24 C43 S8 N12 . . . . -63.9(3) ?
F22 C43 S8 N12 . . . . 178.2(3) ?


####################################################################### 
# 
# 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_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 1900782'
loop_
_audit_author_name
_audit_author_address
'Toshihiko Mandai'
;Iwate University
Japan
;
_audit_update_record             
;
2019-03-04 deposited with the CCDC.	2019-04-11 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C34 H48 F12 Mg N14 O8 S4'
_chemical_formula_moiety         'C34 H48 F12 Mg N14 O8 S4'
_chemical_formula_weight         1161.37
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.0919(5)
_cell_length_b                   11.1816(6)
_cell_length_c                   20.2849(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.442(5)
_cell_angle_gamma                90.0000
_cell_volume                     2488.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8048
_cell_measurement_theta_min      2.03
_cell_measurement_theta_max      30.12
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1196.00
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.254
_exptl_absorpt_correction_T_max  0.985

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            31278
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_theta_max         30.215
_diffrn_reflns_theta_min         2.030
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6609
_reflns_number_gt                4978
_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          0.0695
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1251
_refine_ls_wR_factor_gt          0.1151
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6609
_refine_ls_number_parameters     331
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0706P)²+0.6071P] 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          0.000
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.59
_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 0.0033 0.0016
;
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)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mg Mg 0.0486 0.0363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
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 0.21260(4) 0.61424(4) 0.10846(2) 0.01851(12) Uani 1 1 d . . . . .
S2 S 0.18628(4) 0.74828(4) 0.22191(2) 0.02030(12) Uani 1 1 d . . . . .
Mg1 Mg 0.5000 0.5000 0.5000 0.01304(17) Uani 1 2 d S . P . .
F1 F 0.18068(12) 0.38638(10) 0.13265(7) 0.0407(3) Uani 1 1 d . . . . .
F2 F 0.01465(10) 0.48831(12) 0.11271(7) 0.0420(3) Uani 1 1 d . . . . .
F3 F 0.11369(11) 0.44234(11) 0.03255(6) 0.0371(3) Uani 1 1 d . . . . .
F4 F -0.01766(12) 0.64778(17) 0.24349(8) 0.0593(5) Uani 1 1 d . . . . .
F5 F -0.03691(11) 0.75987(13) 0.15660(7) 0.0456(4) Uani 1 1 d . . . . .
F6 F -0.01257(15) 0.83899(19) 0.25418(9) 0.0730(5) Uani 1 1 d . . . . .
O1 O 0.33049(11) 0.58132(12) 0.09348(7) 0.0276(3) Uani 1 1 d . . . . .
O2 O 0.14463(12) 0.70000(12) 0.06584(7) 0.0278(3) Uani 1 1 d . . . . .
O3 O 0.23006(13) 0.73554(12) 0.29131(7) 0.0291(3) Uani 1 1 d . . . . .
O4 O 0.21265(14) 0.85555(12) 0.18858(7) 0.0332(3) Uani 1 1 d . . . . .
N1 N 0.46631(12) 0.68193(12) 0.46091(7) 0.0155(3) Uani 1 1 d . . . . .
N2 N 0.37018(12) 0.84790(12) 0.42444(8) 0.0175(3) Uani 1 1 d . . . . .
N3 N 0.69470(12) 0.53148(12) 0.49415(7) 0.0157(3) Uani 1 1 d . . . . .
N4 N 0.85668(12) 0.57563(13) 0.44663(7) 0.0171(3) Uani 1 1 d . . . . .
N5 N 0.46848(12) 0.43404(12) 0.39637(7) 0.0158(3) Uani 1 1 d . . . . .
N6 N 0.45062(12) 0.31316(13) 0.30911(7) 0.0186(3) Uani 1 1 d . . . . .
N7 N 0.21455(14) 0.62947(13) 0.18571(8) 0.0227(3) Uani 1 1 d . . . . .
C1 C 0.36504(15) 0.74574(14) 0.45873(9) 0.0169(3) Uani 1 1 d . . . . .
H1 H 0.2969 0.7220 0.4790 0.020 Uiso 1 1 calc R U . . .
C2 C 0.53983(16) 0.74843(15) 0.42557(9) 0.0203(4) Uani 1 1 d . . . . .
H2 H 0.6196 0.7263 0.4185 0.024 Uiso 1 1 calc R U . . .
C3 C 0.48135(16) 0.85025(16) 0.40231(9) 0.0222(4) Uani 1 1 d . . . . .
H3 H 0.5113 0.9107 0.3761 0.027 Uiso 1 1 calc R U . . .
C4 C 0.27263(17) 0.93722(16) 0.41075(10) 0.0246(4) Uani 1 1 d . . . . .
H4A H 0.2049 0.9154 0.4353 0.030 Uiso 1 1 calc R U . . .
H4B H 0.2407 0.9368 0.3625 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3171(2) 1.06180(17) 0.43117(11) 0.0324(5) Uani 1 1 d . . . . .
H5A H 0.2497 1.1187 0.4213 0.039 Uiso 1 1 calc R U . . .
H5B H 0.3473 1.0630 0.4791 0.039 Uiso 1 1 calc R U . . .
H5C H 0.3831 1.0843 0.4064 0.039 Uiso 1 1 calc R U . . .
C6 C 0.75148(14) 0.51316(14) 0.44203(9) 0.0163(3) Uani 1 1 d . . . . .
H6 H 0.7219 0.4622 0.4058 0.020 Uiso 1 1 calc R U . . .
C7 C 0.76879(15) 0.60960(15) 0.53444(9) 0.0187(3) Uani 1 1 d . . . . .
H7 H 0.7525 0.6393 0.5761 0.022 Uiso 1 1 calc R U . . .
C8 C 0.86870(15) 0.63780(16) 0.50555(9) 0.0197(4) Uani 1 1 d . . . . .
H8 H 0.9334 0.6899 0.5227 0.024 Uiso 1 1 calc R U . . .
C9 C 0.93923(16) 0.5754(2) 0.39580(10) 0.0272(4) Uani 1 1 d . . . . .
H9A H 0.8949 0.6068 0.3534 0.033 Uiso 1 1 calc R U . . .
H9B H 0.9636 0.4921 0.3879 0.033 Uiso 1 1 calc R U . . .
C10 C 1.05260(15) 0.64987(17) 0.41591(10) 0.0252(4) Uani 1 1 d . . . . .
H10A H 1.1041 0.6467 0.3806 0.030 Uiso 1 1 calc R U . . .
H10B H 1.0292 0.7329 0.4228 0.030 Uiso 1 1 calc R U . . .
H10C H 1.0979 0.6182 0.4573 0.030 Uiso 1 1 calc R U . . .
C11 C 0.49448(14) 0.32757(15) 0.37399(9) 0.0167(3) Uani 1 1 d . . . . .
H11 H 0.5391 0.2680 0.4007 0.020 Uiso 1 1 calc R U . . .
C12 C 0.40377(16) 0.49141(15) 0.34203(9) 0.0206(4) Uani 1 1 d . . . . .
H12 H 0.3722 0.5704 0.3424 0.025 Uiso 1 1 calc R U . . .
C13 C 0.39197(16) 0.41831(16) 0.28821(9) 0.0230(4) Uani 1 1 d . . . . .
H13 H 0.3514 0.4359 0.2447 0.028 Uiso 1 1 calc R U . . .
C14 C 0.46339(17) 0.20621(17) 0.26847(10) 0.0249(4) Uani 1 1 d . . . . .
H14A H 0.5139 0.1463 0.2959 0.030 Uiso 1 1 calc R U . . .
H14B H 0.5061 0.2282 0.2306 0.030 Uiso 1 1 calc R U . . .
C15 C 0.34118(19) 0.15113(19) 0.24179(11) 0.0339(5) Uani 1 1 d . . . . .
H15A H 0.3537 0.0804 0.2151 0.041 Uiso 1 1 calc R U . . .
H15B H 0.2993 0.1277 0.2791 0.041 Uiso 1 1 calc R U . . .
H15C H 0.2914 0.2096 0.2139 0.041 Uiso 1 1 calc R U . . .
C16 C 0.12493(17) 0.47489(18) 0.09614(10) 0.0268(4) Uani 1 1 d . . . . .
C17 C 0.02003(19) 0.7494(2) 0.21859(11) 0.0374(5) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (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 O2 1.4297(13) . ?
S1 O1 1.4333(13) . ?
S1 N7 1.5732(16) . ?
S1 C16 1.8344(19) . ?
S2 O3 1.4274(15) . ?
S2 O4 1.4281(15) . ?
S2 N7 1.5716(16) . ?
S2 C17 1.835(2) . ?
Mg1 N1 2.1953(13) . ?
Mg1 N1 2.1954(13) 3_666 ?
Mg1 N5 2.2067(14) . ?
Mg1 N5 2.2067(14) 3_666 ?
Mg1 N3 2.2085(13) . ?
Mg1 N3 2.2085(13) 3_666 ?
F1 C16 1.333(2) . ?
F2 C16 1.324(2) . ?
F3 C16 1.328(2) . ?
F4 C17 1.335(3) . ?
F5 C17 1.327(3) . ?
F6 C17 1.316(3) . ?
N1 C1 1.326(2) . ?
N1 C2 1.380(2) . ?
N2 C1 1.343(2) . ?
N2 C3 1.373(2) . ?
N2 C4 1.469(2) . ?
N3 C6 1.324(2) . ?
N3 C7 1.382(2) . ?
N4 C6 1.351(2) . ?
N4 C8 1.372(2) . ?
N4 C9 1.476(2) . ?
N5 C11 1.321(2) . ?
N5 C12 1.382(2) . ?
N6 C11 1.344(2) . ?
N6 C13 1.380(2) . ?
N6 C14 1.471(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.360(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.515(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 0.9500 . ?
C7 C8 1.364(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.513(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C12 C13 1.355(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.515(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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
O2 S1 O1 117.43(9) . . ?
O2 S1 N7 117.30(8) . . ?
O1 S1 N7 111.06(8) . . ?
O2 S1 C16 105.39(8) . . ?
O1 S1 C16 103.58(9) . . ?
N7 S1 C16 99.04(9) . . ?
O3 S2 O4 119.14(9) . . ?
O3 S2 N7 108.31(8) . . ?
O4 S2 N7 114.83(9) . . ?
O3 S2 C17 103.38(10) . . ?
O4 S2 C17 104.57(10) . . ?
N7 S2 C17 104.88(10) . . ?
N1 Mg1 N1 180.0 . 3_666 ?
N1 Mg1 N5 88.33(5) . . ?
N1 Mg1 N5 91.67(5) 3_666 . ?
N1 Mg1 N5 91.67(5) . 3_666 ?
N1 Mg1 N5 88.33(5) 3_666 3_666 ?
N5 Mg1 N5 180.0 . 3_666 ?
N1 Mg1 N3 87.07(5) . . ?
N1 Mg1 N3 92.93(5) 3_666 . ?
N5 Mg1 N3 91.23(5) . . ?
N5 Mg1 N3 88.77(5) 3_666 . ?
N1 Mg1 N3 92.93(5) . 3_666 ?
N1 Mg1 N3 87.07(5) 3_666 3_666 ?
N5 Mg1 N3 88.77(5) . 3_666 ?
N5 Mg1 N3 91.23(5) 3_666 3_666 ?
N3 Mg1 N3 180.0 . 3_666 ?
C1 N1 C2 104.78(14) . . ?
C1 N1 Mg1 127.53(11) . . ?
C2 N1 Mg1 127.21(11) . . ?
C1 N2 C3 107.10(14) . . ?
C1 N2 C4 126.17(15) . . ?
C3 N2 C4 126.68(15) . . ?
C6 N3 C7 105.01(14) . . ?
C6 N3 Mg1 127.02(11) . . ?
C7 N3 Mg1 124.77(11) . . ?
C6 N4 C8 107.13(14) . . ?
C6 N4 C9 124.67(15) . . ?
C8 N4 C9 128.19(14) . . ?
C11 N5 C12 104.97(14) . . ?
C11 N5 Mg1 128.07(11) . . ?
C12 N5 Mg1 126.57(11) . . ?
C11 N6 C13 106.57(14) . . ?
C11 N6 C14 126.53(15) . . ?
C13 N6 C14 126.90(15) . . ?
S2 N7 S1 125.62(10) . . ?
N1 C1 N2 112.02(15) . . ?
N1 C1 H1 124.0 . . ?
N2 C1 H1 124.0 . . ?
C3 C2 N1 110.07(15) . . ?
C3 C2 H2 125.0 . . ?
N1 C2 H2 125.0 . . ?
C2 C3 N2 106.03(15) . . ?
C2 C3 H3 127.0 . . ?
N2 C3 H3 127.0 . . ?
N2 C4 C5 111.86(15) . . ?
N2 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 N4 111.85(15) . . ?
N3 C6 H6 124.1 . . ?
N4 C6 H6 124.1 . . ?
C8 C7 N3 110.00(16) . . ?
C8 C7 H7 125.0 . . ?
N3 C7 H7 125.0 . . ?
C7 C8 N4 106.02(14) . . ?
C7 C8 H8 127.0 . . ?
N4 C8 H8 127.0 . . ?
N4 C9 C10 112.77(16) . . ?
N4 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N4 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 N6 112.25(15) . . ?
N5 C11 H11 123.9 . . ?
N6 C11 H11 123.9 . . ?
C13 C12 N5 109.88(15) . . ?
C13 C12 H12 125.1 . . ?
N5 C12 H12 125.1 . . ?
C12 C13 N6 106.33(15) . . ?
C12 C13 H13 126.8 . . ?
N6 C13 H13 126.8 . . ?
N6 C14 C15 112.09(15) . . ?
N6 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
N6 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F2 C16 F3 108.61(15) . . ?
F2 C16 F1 108.29(16) . . ?
F3 C16 F1 107.81(16) . . ?
F2 C16 S1 111.12(14) . . ?
F3 C16 S1 109.71(13) . . ?
F1 C16 S1 111.20(12) . . ?
F6 C17 F5 108.75(18) . . ?
F6 C17 F4 108.3(2) . . ?
F5 C17 F4 107.57(19) . . ?
F6 C17 S2 109.90(17) . . ?
F5 C17 S2 111.79(15) . . ?
F4 C17 S2 110.44(15) . . ?

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
O3 S2 N7 S1 -163.92(11) . . . . ?
O4 S2 N7 S1 -28.00(16) . . . . ?
C17 S2 N7 S1 86.19(14) . . . . ?
O2 S1 N7 S2 -20.83(16) . . . . ?
O1 S1 N7 S2 118.13(12) . . . . ?
C16 S1 N7 S2 -133.44(12) . . . . ?
C2 N1 C1 N2 -0.07(19) . . . . ?
Mg1 N1 C1 N2 -172.52(11) . . . . ?
C3 N2 C1 N1 0.6(2) . . . . ?
C4 N2 C1 N1 178.07(16) . . . . ?
C1 N1 C2 C3 -0.5(2) . . . . ?
Mg1 N1 C2 C3 171.95(12) . . . . ?
N1 C2 C3 N2 0.9(2) . . . . ?
C1 N2 C3 C2 -0.9(2) . . . . ?
C4 N2 C3 C2 -178.34(17) . . . . ?
C1 N2 C4 C5 127.65(19) . . . . ?
C3 N2 C4 C5 -55.4(3) . . . . ?
C7 N3 C6 N4 -0.44(18) . . . . ?
Mg1 N3 C6 N4 159.88(11) . . . . ?
C8 N4 C6 N3 0.24(19) . . . . ?
C9 N4 C6 N3 -178.92(16) . . . . ?
C6 N3 C7 C8 0.48(19) . . . . ?
Mg1 N3 C7 C8 -160.41(12) . . . . ?
N3 C7 C8 N4 -0.35(19) . . . . ?
C6 N4 C8 C7 0.08(18) . . . . ?
C9 N4 C8 C7 179.19(17) . . . . ?
C6 N4 C9 C10 -177.65(16) . . . . ?
C8 N4 C9 C10 3.4(3) . . . . ?
C12 N5 C11 N6 -0.07(19) . . . . ?
Mg1 N5 C11 N6 173.03(11) . . . . ?
C13 N6 C11 N5 -0.02(19) . . . . ?
C14 N6 C11 N5 179.73(15) . . . . ?
C11 N5 C12 C13 0.13(19) . . . . ?
Mg1 N5 C12 C13 -173.11(12) . . . . ?
N5 C12 C13 N6 -0.1(2) . . . . ?
C11 N6 C13 C12 0.09(19) . . . . ?
C14 N6 C13 C12 -179.65(16) . . . . ?
C11 N6 C14 C15 118.13(19) . . . . ?
C13 N6 C14 C15 -62.2(2) . . . . ?
O2 S1 C16 F2 -60.49(15) . . . . ?
O1 S1 C16 F2 175.59(13) . . . . ?
N7 S1 C16 F2 61.21(14) . . . . ?
O2 S1 C16 F3 59.63(15) . . . . ?
O1 S1 C16 F3 -64.29(15) . . . . ?
N7 S1 C16 F3 -178.67(13) . . . . ?
O2 S1 C16 F1 178.80(14) . . . . ?
O1 S1 C16 F1 54.88(16) . . . . ?
N7 S1 C16 F1 -59.50(16) . . . . ?
O3 S2 C17 F6 59.63(18) . . . . ?
O4 S2 C17 F6 -65.76(18) . . . . ?
N7 S2 C17 F6 173.04(16) . . . . ?
O3 S2 C17 F5 -179.52(16) . . . . ?
O4 S2 C17 F5 55.10(19) . . . . ?
N7 S2 C17 F5 -66.11(19) . . . . ?
O3 S2 C17 F4 -59.79(17) . . . . ?
O4 S2 C17 F4 174.82(15) . . . . ?
N7 S2 C17 F4 53.62(17) . . . . ?

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

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


####################################################################### 
# 
# 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_[Mg(G4)(DPSO2)2][TFSA]2
_database_code_depnum_ccdc_archive 'CCDC 1909206'
loop_
_audit_author_name
_audit_author_address
'Toshihiko Mandai'
;National Institute for Materials Science
Japan
;
_audit_update_record             
;
2019-04-10 deposited with the CCDC.	2019-04-11 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H50 F12 Mg N2 O17 S6'
_chemical_formula_iupac          ?
_chemical_formula_weight         1107.35

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.5803(8)
_cell_length_b                   16.0637(7)
_cell_length_c                   18.4302(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.544(5)
_cell_angle_gamma                90
_cell_volume                     4680.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20676
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      30.27
_cell_measurement_temperature    123

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288

_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.96

_diffrn_ambient_temperature      123

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Rigaku XtaLAB PRO'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811

_diffrn_reflns_number            64072
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_theta_min         2.318
_diffrn_reflns_theta_max         30.127
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             12438
_reflns_number_gt                8697
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1972
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.058
_refine_ls_number_reflns         12438
_refine_ls_number_parameters     921
_refine_ls_number_restraints     255
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0566P)²+12.4068P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.446
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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 0.0060 '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'

#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

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

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1A 0.7771(15) 0.1635(17) 0.4554(17) 0.042(5) Uani d . P . 0.53(3) A 1
S S3A 0.7096(4) 0.1565(7) 0.3764(5) 0.0415(18) Uani d . P . 0.53(3) A 1
O O10A 0.6593(16) 0.2229(14) 0.3494(13) 0.087(8) Uani d . P . 0.53(3) A 1
O O11A 0.7398(15) 0.1100(15) 0.3246(11) 0.058(5) Uani d . P . 0.53(3) A 1
C C23A 0.6447(15) 0.0813(18) 0.3997(14) 0.062(6) Uani d . P . 0.53(3) A 1
F F1A 0.5611(13) 0.0771(17) 0.3390(14) 0.087(6) Uani d . P . 0.53(3) A 1
F F2A 0.6554(14) 0.0171(15) 0.4319(13) 0.092(6) Uani d . P . 0.53(3) A 1
F F3A 0.5924(12) 0.1264(15) 0.4482(13) 0.100(6) Uani d . P . 0.53(3) A 1
S S4A 0.7843(8) 0.2395(6) 0.5071(6) 0.051(3) Uani d . P . 0.53(3) A 1
O O12A 0.7047(16) 0.281(2) 0.4956(15) 0.061(6) Uani d . P . 0.53(3) A 1
O O13A 0.8280(13) 0.2150(15) 0.5868(10) 0.049(4) Uani d . P . 0.53(3) A 1
C C24A 0.8545(17) 0.318(2) 0.4805(13) 0.058(8) Uani d . P . 0.53(3) A 1
F F4A 0.8199(6) 0.3521(8) 0.4224(7) 0.058(3) Uani d . P . 0.53(3) A 1
F F5A 0.9259(12) 0.2802(13) 0.4686(11) 0.062(4) Uani d . P . 0.53(3) A 1
F F6A 0.8891(6) 0.3703(6) 0.5388(6) 0.047(2) Uani d . P . 0.53(3) A 1
N N1B 0.7921(17) 0.1588(16) 0.4569(16) 0.031(4) Uani d U P . 0.47(3) A 2
S S3B 0.7135(5) 0.1449(6) 0.3801(5) 0.0338(15) Uani d U P . 0.47(3) A 2
O O10B 0.6717(15) 0.2260(10) 0.3469(11) 0.039(3) Uani d U P . 0.47(3) A 2
O O11B 0.7440(14) 0.0897(16) 0.3325(13) 0.050(5) Uani d U P . 0.47(3) A 2
C C23B 0.6277(13) 0.0893(13) 0.4057(12) 0.037(4) Uani d U P . 0.47(3) A 2
F F1B 0.5794(12) 0.0615(15) 0.3430(12) 0.056(3) Uani d U P . 0.47(3) A 2
F F2B 0.6806(12) 0.0081(11) 0.4308(10) 0.054(3) Uani d U P . 0.47(3) A 2
F F3B 0.6186(12) 0.1132(11) 0.4604(10) 0.063(3) Uani d U P . 0.47(3) A 2
S S4B 0.7950(7) 0.2361(4) 0.5152(5) 0.0243(12) Uani d . P . 0.47(3) A 2
O O12B 0.7204(14) 0.2815(19) 0.5115(14) 0.037(3) Uani d . P . 0.47(3) A 2
O O13B 0.8551(11) 0.2132(17) 0.5840(13) 0.042(3) Uani d . P . 0.47(3) A 2
C C24B 0.8582(15) 0.3077(18) 0.4815(10) 0.040(6) Uani d . P . 0.47(3) A 2
F F4B 0.8126(11) 0.3268(14) 0.4017(9) 0.097(5) Uani d . P . 0.47(3) A 2
F F5B 0.9268(13) 0.2722(17) 0.4885(13) 0.070(6) Uani d . P . 0.47(3) A 2
F F6B 0.8593(17) 0.3780(9) 0.5131(12) 0.098(5) Uani d . P . 0.47(3) A 2
N N2A 0.2153(4) 0.3317(4) 0.4687(3) 0.0333(12) Uani d . P . 0.726(5) B 3
S S5A 0.19313(13) 0.40259(15) 0.40637(11) 0.0348(4) Uani d . P . 0.726(5) B 3
O O14A 0.2072(3) 0.3845(5) 0.3350(3) 0.0666(18) Uani d . P . 0.726(5) B 3
O O15A 0.2228(4) 0.4800(3) 0.4424(4) 0.074(2) Uani d . P . 0.726(5) B 3
C C25A 0.0788(7) 0.4110(7) 0.3839(9) 0.043(2) Uani d . P . 0.726(5) B 3
F F7A 0.0427(3) 0.3378(4) 0.3552(4) 0.0729(18) Uani d . P . 0.726(5) B 3
F F8A 0.0553(4) 0.4298(4) 0.4421(3) 0.0710(16) Uani d . P . 0.726(5) B 3
F F9A 0.0484(4) 0.4676(4) 0.3296(5) 0.0535(14) Uani d . P . 0.726(5) B 3
S S6A 0.22555(9) 0.23674(9) 0.45027(11) 0.0328(5) Uani d . P D 0.726(5) B 3
O O16A 0.1915(3) 0.2119(3) 0.3728(3) 0.0646(15) Uani d . P D 0.726(5) B 3
O O17A 0.2064(4) 0.1863(3) 0.5058(4) 0.0599(15) Uani d . P D 0.726(5) B 3
C C26A 0.3384(5) 0.2242(8) 0.4738(4) 0.062(2) Uani d . P D 0.726(5) B 3
F F10A 0.3686(3) 0.2752(6) 0.4314(4) 0.122(3) Uani d . P D 0.726(5) B 3
F F11A 0.3575(4) 0.1473(6) 0.4581(4) 0.100(3) Uani d . P D 0.726(5) B 3
F F12A 0.3781(3) 0.2399(4) 0.5457(3) 0.0821(16) Uani d . P D 0.726(5) B 3
N N2B 0.2540(12) 0.3278(13) 0.4739(10) 0.044(4) Uani d U P . 0.274(5) B 4
S S5B 0.2124(4) 0.3707(5) 0.3962(3) 0.0463(14) Uani d . P . 0.274(5) B 4
O O14B 0.2030(10) 0.3243(13) 0.3326(7) 0.065(4) Uani d . P . 0.274(5) B 4
O O15B 0.2527(11) 0.4504(11) 0.3995(12) 0.085(6) Uani d . P . 0.274(5) B 4
C C25B 0.109(2) 0.392(2) 0.391(2) 0.058(9) Uani d . P . 0.274(5) B 4
F F7B 0.0614(10) 0.3270(13) 0.4017(11) 0.088(5) Uani d . P . 0.274(5) B 4
F F8B 0.1052(11) 0.4398(12) 0.4598(10) 0.087(5) Uani d . P . 0.274(5) B 4
F F9B 0.0642(15) 0.4349(16) 0.3342(16) 0.088(7) Uani d . P . 0.274(5) B 4
S S6B 0.2576(5) 0.2353(3) 0.4933(4) 0.0700(19) Uani d U P D 0.274(5) B 4
O O16B 0.1892(11) 0.1889(12) 0.4448(13) 0.110(7) Uani d U P D 0.274(5) B 4
O O17B 0.2774(16) 0.2239(14) 0.5720(8) 0.130(7) Uani d U P D 0.274(5) B 4
C C26B 0.3495(12) 0.1987(14) 0.4710(11) 0.079(8) Uani d U P D 0.274(5) B 4
F F10B 0.3395(9) 0.2001(13) 0.3974(7) 0.098(5) Uani d U P D 0.274(5) B 4
F F11B 0.4174(11) 0.2433(12) 0.5020(13) 0.135(7) Uani d U P D 0.274(5) B 4
F F12B 0.3650(14) 0.1212(9) 0.4912(10) 0.087(5) Uani d U P D 0.274(5) B 4
S S2A 0.5853(3) 0.3660(2) 0.14713(18) 0.0231(5) Uani d . P . 0.774(8) C 5
C C17A 0.5763(4) 0.2571(3) 0.1600(3) 0.0245(11) Uani d . P . 0.774(8) C 5
H H17A 0.605174 0.243342 0.213942 0.029 Uiso calc U P R 0.774(8) C 5
H H17B 0.515714 0.243042 0.149361 0.029 Uiso calc U P R 0.774(8) C 5
C C18A 0.6134(3) 0.2029(3) 0.1098(3) 0.0274(10) Uani d . P . 0.774(8) C 5
H H18A 0.5832 0.214039 0.055551 0.033 Uiso calc U P R 0.774(8) C 5
H H18B 0.673798 0.217038 0.11911 0.033 Uiso calc U P R 0.774(8) C 5
C C19A 0.6051(4) 0.1112(3) 0.1271(3) 0.0390(13) Uani d . P . 0.774(8) C 5
H H19A 0.639555 0.099208 0.179361 0.058 Uiso calc U P R 0.774(8) C 5
H H19B 0.624722 0.077069 0.091639 0.058 Uiso calc U P R 0.774(8) C 5
H H19C 0.545746 0.098273 0.1213 0.058 Uiso calc U P R 0.774(8) C 5
C C20A 0.6920(3) 0.3900(3) 0.1636(3) 0.0281(11) Uani d . P . 0.774(8) C 5
H H20A 0.710295 0.367182 0.121203 0.034 Uiso calc U P R 0.774(8) C 5
H H20B 0.697861 0.45129 0.162722 0.034 Uiso calc U P R 0.774(8) C 5
C C21A 0.7517(3) 0.3574(3) 0.2383(3) 0.0316(11) Uani d . P . 0.774(8) C 5
H H21A 0.733386 0.378468 0.281318 0.038 Uiso calc U P R 0.774(8) C 5
H H21B 0.749243 0.295878 0.238797 0.038 Uiso calc U P R 0.774(8) C 5
C C22A 0.8421(5) 0.3851(5) 0.2483(5) 0.0499(19) Uani d . P . 0.774(8) C 5
H H22A 0.85954 0.366112 0.204715 0.075 Uiso calc U P R 0.774(8) C 5
H H22B 0.879736 0.361103 0.295166 0.075 Uiso calc U P R 0.774(8) C 5
H H22C 0.845328 0.445999 0.251289 0.075 Uiso calc U P R 0.774(8) C 5
S S2B 0.5893(11) 0.3532(10) 0.1660(7) 0.040(3) Uani d . P . 0.226(8) C 6
C C17B 0.5484(16) 0.2538(17) 0.1738(14) 0.043(5) Uani d U P . 0.226(8) C 6
H H17C 0.563408 0.238023 0.228146 0.052 Uiso calc U P R 0.226(8) C 6
H H17D 0.485948 0.255438 0.153293 0.052 Uiso calc U P R 0.226(8) C 6
C C18B 0.5834(16) 0.1862(16) 0.1296(14) 0.052(5) Uani d U P . 0.226(8) C 6
H H18C 0.568065 0.201687 0.075176 0.063 Uiso calc U P R 0.226(8) C 6
H H18D 0.645859 0.184662 0.149905 0.063 Uiso calc U P R 0.226(8) C 6
C C19B 0.5487(19) 0.1019(16) 0.1369(16) 0.070(7) Uani d U P . 0.226(8) C 6
H H19D 0.571274 0.082561 0.189611 0.105 Uiso calc U P R 0.226(8) C 6
H H19E 0.565179 0.062884 0.102998 0.105 Uiso calc U P R 0.226(8) C 6
H H19F 0.486851 0.104778 0.122892 0.105 Uiso calc U P R 0.226(8) C 6
C C20B 0.7036(11) 0.3456(13) 0.2034(10) 0.038(4) Uani d U P . 0.226(8) C 6
H H20C 0.718754 0.330009 0.257777 0.045 Uiso calc U P R 0.226(8) C 6
H H20D 0.722916 0.300236 0.176288 0.045 Uiso calc U P R 0.226(8) C 6
C C21B 0.7501(11) 0.4234(13) 0.1964(11) 0.043(5) Uani d U P . 0.226(8) C 6
H H21C 0.730656 0.469311 0.222899 0.052 Uiso calc U P R 0.226(8) C 6
H H21D 0.73637 0.438687 0.141974 0.052 Uiso calc U P R 0.226(8) C 6
C C22B 0.848(2) 0.4139(19) 0.2305(18) 0.059(8) Uani d U P . 0.226(8) C 6
H H22D 0.867644 0.447996 0.276573 0.088 Uiso calc U P R 0.226(8) C 6
H H22E 0.875189 0.432291 0.193117 0.088 Uiso calc U P R 0.226(8) C 6
H H22F 0.861654 0.35537 0.243393 0.088 Uiso calc U P R 0.226(8) C 6
C C1 0.3026(3) 0.4240(3) 0.2238(3) 0.0529(12) Uani d . . . 1.0 . .
H H1A 0.263623 0.470057 0.223353 0.079 Uiso calc U . R 1.0 . .
H H1B 0.331737 0.408049 0.276541 0.079 Uiso calc U . R 1.0 . .
H H1C 0.270689 0.376325 0.19648 0.079 Uiso calc U . R 1.0 . .
C C2 0.3218(3) 0.4856(3) 0.1143(2) 0.0401(9) Uani d . . . 1.0 . .
H H2A 0.290164 0.536083 0.120315 0.048 Uiso calc U . R 1.0 . .
H H2B 0.281347 0.44515 0.082399 0.048 Uiso calc U . R 1.0 . .
C C3 0.3881(3) 0.5073(3) 0.0779(2) 0.0399(9) Uani d . . . 1.0 . .
H H3A 0.412338 0.456457 0.062391 0.048 Uiso calc U . R 1.0 . .
H H3B 0.364366 0.542764 0.032546 0.048 Uiso calc U . R 1.0 . .
C C4 0.5062(3) 0.5992(3) 0.1065(2) 0.0472(10) Uani d . . . 1.0 . .
H H4A 0.473956 0.637445 0.06594 0.057 Uiso calc U . R 1.0 . .
H H4B 0.541883 0.562713 0.085523 0.057 Uiso calc U . R 1.0 . .
C C5 0.5598(3) 0.6475(3) 0.1744(3) 0.0465(10) Uani d . . . 1.0 . .
H H5A 0.60799 0.674394 0.162446 0.056 Uiso calc U . R 1.0 . .
H H5B 0.525704 0.691045 0.189428 0.056 Uiso calc U . R 1.0 . .
C C6 0.6462(3) 0.6201(3) 0.2998(3) 0.0516(11) Uani d . . . 1.0 . .
H H6A 0.618642 0.663316 0.322502 0.062 Uiso calc U . R 1.0 . .
H H6B 0.695531 0.645183 0.288348 0.062 Uiso calc U . R 1.0 . .
C C7 0.6732(3) 0.5472(3) 0.3532(3) 0.0534(12) Uani d . . . 1.0 . .
H H7A 0.709496 0.50898 0.33459 0.064 Uiso calc U . R 1.0 . .
H H7B 0.705654 0.566764 0.404672 0.064 Uiso calc U . R 1.0 . .
C C8 0.6082(3) 0.4379(3) 0.4068(3) 0.0619(15) Uani d . . . 1.0 . .
H H8A 0.637351 0.456637 0.45937 0.074 Uiso calc U . R 1.0 . .
H H8B 0.642347 0.393473 0.393165 0.074 Uiso calc U . R 1.0 . .
C C9 0.5229(3) 0.4071(3) 0.4010(2) 0.0502(11) Uani d . . . 1.0 . .
H H9A 0.527205 0.352117 0.426172 0.06 Uiso calc U . R 1.0 . .
H H9B 0.49485 0.445993 0.427344 0.06 Uiso calc U . R 1.0 . .
C C10 0.4648(4) 0.3114(3) 0.3003(3) 0.0589(13) Uani d . . . 1.0 . .
H H10A 0.437278 0.307363 0.245343 0.088 Uiso calc U . R 1.0 . .
H H10B 0.430334 0.282518 0.327338 0.088 Uiso calc U . R 1.0 . .
H H10C 0.520883 0.285658 0.313169 0.088 Uiso calc U . R 1.0 . .
C C11 0.4269(2) 0.7423(2) 0.3247(2) 0.0315(7) Uani d . . . 1.0 . .
H H11A 0.485177 0.750798 0.322396 0.038 Uiso calc U . R 1.0 . .
H H11B 0.387558 0.754099 0.273497 0.038 Uiso calc U . R 1.0 . .
C C12 0.4099(3) 0.8042(2) 0.3812(2) 0.0385(9) Uani d . . . 1.0 . .
H H12A 0.349254 0.802628 0.377891 0.046 Uiso calc U . R 1.0 . .
H H12B 0.443182 0.788269 0.433554 0.046 Uiso calc U . R 1.0 . .
C C13 0.4337(3) 0.8915(3) 0.3648(3) 0.0527(11) Uani d . . . 1.0 . .
H H13A 0.494193 0.893488 0.369739 0.079 Uiso calc U . R 1.0 . .
H H13B 0.421384 0.930298 0.401083 0.079 Uiso calc U . R 1.0 . .
H H13C 0.400913 0.907213 0.312908 0.079 Uiso calc U . R 1.0 . .
C C14 0.3083(2) 0.6221(2) 0.3430(2) 0.0330(8) Uani d . . . 1.0 . .
H H14A 0.299657 0.562502 0.352312 0.04 Uiso calc U . R 1.0 . .
H H14B 0.296778 0.654378 0.384507 0.04 Uiso calc U . R 1.0 . .
C C15 0.2441(2) 0.6474(2) 0.2679(2) 0.0369(8) Uani d . . . 1.0 . .
H H15A 0.25956 0.621723 0.225047 0.044 Uiso calc U . R 1.0 . .
H H15B 0.244925 0.708592 0.26201 0.044 Uiso calc U . R 1.0 . .
C C16 0.1552(3) 0.6192(3) 0.2658(3) 0.0474(10) Uani d . . . 1.0 . .
H H16A 0.153135 0.558279 0.26663 0.071 Uiso calc U . R 1.0 . .
H H16B 0.114069 0.639851 0.219131 0.071 Uiso calc U . R 1.0 . .
H H16C 0.141599 0.64154 0.310143 0.071 Uiso calc U . R 1.0 . .
Mg Mg1 0.49368(7) 0.49675(7) 0.24715(6) 0.0253(2) Uani d . . . 1.0 . .
O O1 0.36365(18) 0.44993(17) 0.18737(14) 0.0387(6) Uani d . . . 1.0 . .
O O2 0.45105(18) 0.55154(16) 0.13528(14) 0.0365(6) Uani d . . . 1.0 . .
O O3 0.58933(17) 0.58793(17) 0.23396(18) 0.0420(7) Uani d . . . 1.0 . .
O O4 0.59752(16) 0.50506(17) 0.35566(15) 0.0376(6) Uani d . . . 1.0 . .
O O5 0.47344(18) 0.39955(17) 0.32304(14) 0.0392(6) Uani d . . . 1.0 . .
O O6 0.43102(16) 0.58757(16) 0.28663(14) 0.0317(5) Uani d . . . 1.0 . .
O O7 0.46694(18) 0.61936(18) 0.42397(14) 0.0384(6) Uani d . . . 1.0 . .
O O8 0.55812(17) 0.40626(16) 0.20876(15) 0.0347(6) Uani d . . . 1.0 . .
O O9 0.5444(2) 0.38710(18) 0.07272(16) 0.0455(7) Uani d . . . 1.0 . .
S S1 0.41497(5) 0.63671(5) 0.34774(5) 0.02801(19) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1A S4A . 1.53(3) ?
N1A S3A . 1.55(3) ?
S3A O10A . 1.35(2) ?
S3A O11A . 1.42(2) ?
S3A C23A . 1.76(3) ?
C23A F2A . 1.18(3) ?
C23A F1A . 1.50(3) ?
C23A F3A . 1.59(3) ?
S4A O12A . 1.43(3) ?
S4A O13A . 1.48(2) ?
S4A C24A . 1.87(2) ?
C24A F4A . 1.19(3) ?
C24A F6A . 1.35(3) ?
C24A F5A . 1.40(4) ?
N1B S3B . 1.62(3) ?
N1B S4B . 1.63(3) ?
S3B O11B . 1.44(3) ?
S3B O10B . 1.516(19) ?
S3B C23B . 1.86(2) ?
C23B F3B . 1.13(3) ?
C23B F1B . 1.27(3) ?
C23B F2B . 1.56(3) ?
S4B O13B . 1.40(2) ?
S4B O12B . 1.42(3) ?
S4B C24B . 1.79(3) ?
C24B F5B . 1.24(4) ?
C24B F6B . 1.27(3) ?
C24B F4B . 1.47(2) ?
N2A S5A . 1.580(6) ?
N2A S6A . 1.583(6) ?
S5A O15A . 1.425(5) ?
S5A O14A . 1.432(6) ?
S5A C25A . 1.819(10) ?
C25A F8A . 1.283(15) ?
C25A F9A . 1.333(14) ?
C25A F7A . 1.353(13) ?
S6A O17A . 1.414(5) ?
S6A O16A . 1.424(5) ?
S6A C26A . 1.800(8) ?
C26A F12A . 1.314(9) ?
C26A F11A . 1.328(14) ?
C26A F10A . 1.330(10) ?
N2B S6B . 1.53(2) ?
N2B S5B . 1.551(18) ?
S5B O14B . 1.359(16) ?
S5B O15B . 1.436(16) ?
S5B C25B . 1.73(3) ?
C25B F9B . 1.29(4) ?
C25B F7B . 1.35(4) ?
C25B F8B . 1.49(4) ?
S6B O17B . 1.400(13) ?
S6B O16B . 1.424(15) ?
S6B C26B . 1.791(16) ?
C26B F12B . 1.30(2) ?
C26B F11B . 1.31(2) ?
C26B F10B . 1.318(18) ?
S2A O9 . 1.376(4) ?
S2A O8 . 1.490(4) ?
S2A C20A . 1.746(6) ?
S2A C17A . 1.777(6) ?
C17A C18A . 1.528(7) ?
C17A H17A . 0.99 ?
C17A H17B . 0.99 ?
C18A C19A . 1.523(7) ?
C18A H18A . 0.99 ?
C18A H18B . 0.99 ?
C19A H19A . 0.98 ?
C19A H19B . 0.98 ?
C19A H19C . 0.98 ?
C20A C21A . 1.525(6) ?
C20A H20A . 0.99 ?
C20A H20B . 0.99 ?
C21A C22A . 1.520(9) ?
C21A H21A . 0.99 ?
C21A H21B . 0.99 ?
C22A H22A . 0.98 ?
C22A H22B . 0.98 ?
C22A H22C . 0.98 ?
S2B O8 . 1.363(16) ?
S2B O9 . 1.742(13) ?
S2B C17B . 1.76(3) ?
S2B C20B . 1.81(2) ?
C17B C18B . 1.57(3) ?
C17B H17C . 0.99 ?
C17B H17D . 0.99 ?
C18B C19B . 1.49(4) ?
C18B H18C . 0.99 ?
C18B H18D . 0.99 ?
C19B H19D . 0.98 ?
C19B H19E . 0.98 ?
C19B H19F . 0.98 ?
C20B C21B . 1.49(3) ?
C20B H20C . 0.99 ?
C20B H20D . 0.99 ?
C21B C22B . 1.56(4) ?
C21B H21C . 0.99 ?
C21B H21D . 0.99 ?
C22B H22D . 0.98 ?
C22B H22E . 0.98 ?
C22B H22F . 0.98 ?
C1 O1 . 1.435(5) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 O1 . 1.435(4) ?
C2 C3 . 1.492(6) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 O2 . 1.430(5) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 O2 . 1.414(5) ?
C4 C5 . 1.513(7) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 O3 . 1.427(5) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 O3 . 1.392(5) ?
C6 C7 . 1.510(7) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 O4 . 1.438(5) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 O4 . 1.408(5) ?
C8 C9 . 1.471(7) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 O5 . 1.428(5) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 O5 . 1.471(5) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C12 . 1.526(5) ?
C11 S1 . 1.774(4) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 C13 . 1.510(6) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 C15 . 1.525(5) ?
C14 S1 . 1.760(4) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 C16 . 1.531(5) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
Mg1 O6 . 2.048(3) ?
Mg1 O8 . 2.052(3) ?
Mg1 O2 . 2.156(3) ?
Mg1 O5 . 2.189(3) ?
Mg1 O4 . 2.215(3) ?
Mg1 O3 . 2.225(3) ?
Mg1 O1 . 2.235(3) ?
O6 S1 . 1.464(2) ?
O7 S1 . 1.437(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S4A N1A S3A . . 122.7(17) ?
O10A S3A O11A . . 118.1(15) ?
O10A S3A N1A . . 118.6(15) ?
O11A S3A N1A . . 111.7(14) ?
O10A S3A C23A . . 106.1(14) ?
O11A S3A C23A . . 99.7(13) ?
N1A S3A C23A . . 98.1(15) ?
F2A C23A F1A . . 108.(2) ?
F2A C23A F3A . . 98.(2) ?
F1A C23A F3A . . 84.(2) ?
F2A C23A S3A . . 136.(3) ?
F1A C23A S3A . . 110.(2) ?
F3A C23A S3A . . 107.5(18) ?
O12A S4A O13A . . 115.0(13) ?
O12A S4A N1A . . 112.4(15) ?
O13A S4A N1A . . 109.1(14) ?
O12A S4A C24A . . 105.7(16) ?
O13A S4A C24A . . 106.2(12) ?
N1A S4A C24A . . 108.0(15) ?
F4A C24A F6A . . 113.(3) ?
F4A C24A F5A . . 105.(2) ?
F6A C24A F5A . . 102.6(19) ?
F4A C24A S4A . . 112.2(17) ?
F6A C24A S4A . . 111.1(15) ?
F5A C24A S4A . . 112.(2) ?
S3B N1B S4B . . 122.3(17) ?
O11B S3B O10B . . 119.1(14) ?
O11B S3B N1B . . 106.2(15) ?
O10B S3B N1B . . 112.5(13) ?
O11B S3B C23B . . 107.1(13) ?
O10B S3B C23B . . 102.9(12) ?
N1B S3B C23B . . 108.6(12) ?
F3B C23B F1B . . 135.(3) ?
F3B C23B F2B . . 103.5(19) ?
F1B C23B F2B . . 96.9(19) ?
F3B C23B S3B . . 112.5(16) ?
F1B C23B S3B . . 105.0(17) ?
F2B C23B S3B . . 94.1(15) ?
O13B S4B O12B . . 123.3(14) ?
O13B S4B N1B . . 105.5(15) ?
O12B S4B N1B . . 120.4(16) ?
O13B S4B C24B . . 98.7(11) ?
O12B S4B C24B . . 104.3(14) ?
N1B S4B C24B . . 99.4(13) ?
F5B C24B F6B . . 118.(2) ?
F5B C24B F4B . . 112.(2) ?
F6B C24B F4B . . 102.(2) ?
F5B C24B S4B . . 106.(2) ?
F6B C24B S4B . . 110.(2) ?
F4B C24B S4B . . 107.7(14) ?
S5A N2A S6A . . 123.7(4) ?
O15A S5A O14A . . 118.4(4) ?
O15A S5A N2A . . 108.5(3) ?
O14A S5A N2A . . 117.1(4) ?
O15A S5A C25A . . 103.3(5) ?
O14A S5A C25A . . 104.6(5) ?
N2A S5A C25A . . 102.5(5) ?
F8A C25A F9A . . 109.0(8) ?
F8A C25A F7A . . 108.7(10) ?
F9A C25A F7A . . 106.1(11) ?
F8A C25A S5A . . 112.7(10) ?
F9A C25A S5A . . 110.8(8) ?
F7A C25A S5A . . 109.4(6) ?
O17A S6A O16A . . 117.2(4) ?
O17A S6A N2A . . 109.5(3) ?
O16A S6A N2A . . 116.7(3) ?
O17A S6A C26A . . 101.9(4) ?
O16A S6A C26A . . 106.2(4) ?
N2A S6A C26A . . 103.1(5) ?
F12A C26A F11A . . 108.5(8) ?
F12A C26A F10A . . 108.2(8) ?
F11A C26A F10A . . 106.7(8) ?
F12A C26A S6A . . 112.9(6) ?
F11A C26A S6A . . 110.5(7) ?
F10A C26A S6A . . 109.8(6) ?
S6B N2B S5B . . 128.6(13) ?
O14B S5B O15B . . 117.1(13) ?
O14B S5B N2B . . 117.2(11) ?
O15B S5B N2B . . 106.6(11) ?
O14B S5B C25B . . 102.2(15) ?
O15B S5B C25B . . 105.6(15) ?
N2B S5B C25B . . 107.1(16) ?
F9B C25B F7B . . 108.(3) ?
F9B C25B F8B . . 105.(3) ?
F7B C25B F8B . . 96.(3) ?
F9B C25B S5B . . 118.(3) ?
F7B C25B S5B . . 117.(2) ?
F8B C25B S5B . . 110.(2) ?
O17B S6B O16B . . 118.4(14) ?
O17B S6B N2B . . 110.4(12) ?
O16B S6B N2B . . 113.3(12) ?
O17B S6B C26B . . 104.2(12) ?
O16B S6B C26B . . 104.9(12) ?
N2B S6B C26B . . 104.0(10) ?
F12B C26B F11B . . 109.2(18) ?
F12B C26B F10B . . 105.2(19) ?
F11B C26B F10B . . 105.3(17) ?
F12B C26B S6B . . 110.8(15) ?
F11B C26B S6B . . 113.5(18) ?
F10B C26B S6B . . 112.3(13) ?
O9 S2A O8 . . 118.8(3) ?
O9 S2A C20A . . 106.7(3) ?
O8 S2A C20A . . 107.1(3) ?
O9 S2A C17A . . 109.9(3) ?
O8 S2A C17A . . 105.6(3) ?
C20A S2A C17A . . 108.4(3) ?
C18A C17A S2A . . 114.5(4) ?
C18A C17A H17A . . 108.6 ?
S2A C17A H17A . . 108.6 ?
C18A C17A H17B . . 108.6 ?
S2A C17A H17B . . 108.6 ?
H17A C17A H17B . . 107.6 ?
C19A C18A C17A . . 110.3(4) ?
C19A C18A H18A . . 109.6 ?
C17A C18A H18A . . 109.6 ?
C19A C18A H18B . . 109.6 ?
C17A C18A H18B . . 109.6 ?
H18A C18A H18B . . 108.1 ?
C18A C19A H19A . . 109.5 ?
C18A C19A H19B . . 109.5 ?
H19A C19A H19B . . 109.5 ?
C18A C19A H19C . . 109.5 ?
H19A C19A H19C . . 109.5 ?
H19B C19A H19C . . 109.5 ?
C21A C20A S2A . . 115.4(3) ?
C21A C20A H20A . . 108.4 ?
S2A C20A H20A . . 108.4 ?
C21A C20A H20B . . 108.4 ?
S2A C20A H20B . . 108.4 ?
H20A C20A H20B . . 107.5 ?
C22A C21A C20A . . 110.9(5) ?
C22A C21A H21A . . 109.5 ?
C20A C21A H21A . . 109.5 ?
C22A C21A H21B . . 109.5 ?
C20A C21A H21B . . 109.5 ?
H21A C21A H21B . . 108.1 ?
C21A C22A H22A . . 109.5 ?
C21A C22A H22B . . 109.5 ?
H22A C22A H22B . . 109.5 ?
C21A C22A H22C . . 109.5 ?
H22A C22A H22C . . 109.5 ?
H22B C22A H22C . . 109.5 ?
O8 S2B O9 . . 104.6(9) ?
O8 S2B C17B . . 107.4(12) ?
O9 S2B C17B . . 107.7(12) ?
O8 S2B C20B . . 110.9(12) ?
O9 S2B C20B . . 118.8(10) ?
C17B S2B C20B . . 107.0(13) ?
C18B C17B S2B . . 112.0(17) ?
C18B C17B H17C . . 109.2 ?
S2B C17B H17C . . 109.2 ?
C18B C17B H17D . . 109.2 ?
S2B C17B H17D . . 109.2 ?
H17C C17B H17D . . 107.9 ?
C19B C18B C17B . . 112.(2) ?
C19B C18B H18C . . 109.3 ?
C17B C18B H18C . . 109.3 ?
C19B C18B H18D . . 109.3 ?
C17B C18B H18D . . 109.3 ?
H18C C18B H18D . . 108.0 ?
C18B C19B H19D . . 109.5 ?
C18B C19B H19E . . 109.5 ?
H19D C19B H19E . . 109.5 ?
C18B C19B H19F . . 109.5 ?
H19D C19B H19F . . 109.5 ?
H19E C19B H19F . . 109.5 ?
C21B C20B S2B . . 114.7(14) ?
C21B C20B H20C . . 108.6 ?
S2B C20B H20C . . 108.6 ?
C21B C20B H20D . . 108.6 ?
S2B C20B H20D . . 108.6 ?
H20C C20B H20D . . 107.6 ?
C20B C21B C22B . . 112.5(18) ?
C20B C21B H21C . . 109.1 ?
C22B C21B H21C . . 109.1 ?
C20B C21B H21D . . 109.1 ?
C22B C21B H21D . . 109.1 ?
H21C C21B H21D . . 107.8 ?
C21B C22B H22D . . 109.5 ?
C21B C22B H22E . . 109.5 ?
H22D C22B H22E . . 109.5 ?
C21B C22B H22F . . 109.5 ?
H22D C22B H22F . . 109.5 ?
H22E C22B H22F . . 109.5 ?
O1 C1 H1A . . 109.5 ?
O1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
O1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
O1 C2 C3 . . 107.6(3) ?
O1 C2 H2A . . 110.2 ?
C3 C2 H2A . . 110.2 ?
O1 C2 H2B . . 110.2 ?
C3 C2 H2B . . 110.2 ?
H2A C2 H2B . . 108.5 ?
O2 C3 C2 . . 104.8(3) ?
O2 C3 H3A . . 110.8 ?
C2 C3 H3A . . 110.8 ?
O2 C3 H3B . . 110.8 ?
C2 C3 H3B . . 110.8 ?
H3A C3 H3B . . 108.9 ?
O2 C4 C5 . . 104.6(3) ?
O2 C4 H4A . . 110.8 ?
C5 C4 H4A . . 110.8 ?
O2 C4 H4B . . 110.8 ?
C5 C4 H4B . . 110.8 ?
H4A C4 H4B . . 108.9 ?
O3 C5 C4 . . 105.8(3) ?
O3 C5 H5A . . 110.6 ?
C4 C5 H5A . . 110.6 ?
O3 C5 H5B . . 110.6 ?
C4 C5 H5B . . 110.6 ?
H5A C5 H5B . . 108.7 ?
O3 C6 C7 . . 105.7(4) ?
O3 C6 H6A . . 110.6 ?
C7 C6 H6A . . 110.6 ?
O3 C6 H6B . . 110.6 ?
C7 C6 H6B . . 110.6 ?
H6A C6 H6B . . 108.7 ?
O4 C7 C6 . . 107.1(3) ?
O4 C7 H7A . . 110.3 ?
C6 C7 H7A . . 110.3 ?
O4 C7 H7B . . 110.3 ?
C6 C7 H7B . . 110.3 ?
H7A C7 H7B . . 108.5 ?
O4 C8 C9 . . 106.6(4) ?
O4 C8 H8A . . 110.4 ?
C9 C8 H8A . . 110.4 ?
O4 C8 H8B . . 110.4 ?
C9 C8 H8B . . 110.4 ?
H8A C8 H8B . . 108.6 ?
O5 C9 C8 . . 110.5(3) ?
O5 C9 H9A . . 109.6 ?
C8 C9 H9A . . 109.6 ?
O5 C9 H9B . . 109.6 ?
C8 C9 H9B . . 109.6 ?
H9A C9 H9B . . 108.1 ?
O5 C10 H10A . . 109.5 ?
O5 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
O5 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C12 C11 S1 . . 113.8(3) ?
C12 C11 H11A . . 108.8 ?
S1 C11 H11A . . 108.8 ?
C12 C11 H11B . . 108.8 ?
S1 C11 H11B . . 108.8 ?
H11A C11 H11B . . 107.7 ?
C13 C12 C11 . . 110.8(3) ?
C13 C12 H12A . . 109.5 ?
C11 C12 H12A . . 109.5 ?
C13 C12 H12B . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 108.1 ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C15 C14 S1 . . 115.2(3) ?
C15 C14 H14A . . 108.5 ?
S1 C14 H14A . . 108.5 ?
C15 C14 H14B . . 108.5 ?
S1 C14 H14B . . 108.5 ?
H14A C14 H14B . . 107.5 ?
C14 C15 C16 . . 110.3(3) ?
C14 C15 H15A . . 109.6 ?
C16 C15 H15A . . 109.6 ?
C14 C15 H15B . . 109.6 ?
C16 C15 H15B . . 109.6 ?
H15A C15 H15B . . 108.1 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
O6 Mg1 O8 . . 179.15(13) ?
O6 Mg1 O2 . . 89.63(11) ?
O8 Mg1 O2 . . 90.81(11) ?
O6 Mg1 O5 . . 95.12(12) ?
O8 Mg1 O5 . . 84.90(11) ?
O2 Mg1 O5 . . 146.44(12) ?
O6 Mg1 O4 . . 88.61(11) ?
O8 Mg1 O4 . . 90.59(11) ?
O2 Mg1 O4 . . 141.31(12) ?
O5 Mg1 O4 . . 72.13(10) ?
O6 Mg1 O3 . . 91.40(11) ?
O8 Mg1 O3 . . 88.07(11) ?
O2 Mg1 O3 . . 70.47(11) ?
O5 Mg1 O3 . . 142.29(12) ?
O4 Mg1 O3 . . 70.94(11) ?
O6 Mg1 O1 . . 84.12(11) ?
O8 Mg1 O1 . . 96.71(12) ?
O2 Mg1 O1 . . 71.12(11) ?
O5 Mg1 O1 . . 76.35(10) ?
O4 Mg1 O1 . . 146.84(11) ?
O3 Mg1 O1 . . 141.34(11) ?
C2 O1 C1 . . 110.2(3) ?
C2 O1 Mg1 . . 116.8(2) ?
C1 O1 Mg1 . . 125.3(2) ?
C4 O2 C3 . . 113.7(3) ?
C4 O2 Mg1 . . 121.2(3) ?
C3 O2 Mg1 . . 117.4(2) ?
C6 O3 C5 . . 114.0(3) ?
C6 O3 Mg1 . . 117.8(3) ?
C5 O3 Mg1 . . 115.8(2) ?
C8 O4 C7 . . 116.5(3) ?
C8 O4 Mg1 . . 117.7(2) ?
C7 O4 Mg1 . . 116.6(2) ?
C9 O5 C10 . . 110.2(3) ?
C9 O5 Mg1 . . 115.5(2) ?
C10 O5 Mg1 . . 121.7(2) ?
S1 O6 Mg1 . . 152.48(16) ?
S2B O8 Mg1 . . 165.8(6) ?
S2A O8 Mg1 . . 151.5(2) ?
O7 S1 O6 . . 116.95(16) ?
O7 S1 C14 . . 108.67(17) ?
O6 S1 C14 . . 107.62(16) ?
O7 S1 C11 . . 110.02(17) ?
O6 S1 C11 . . 105.80(16) ?
C14 S1 C11 . . 107.37(18) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
S4A N1A S3A O10A . . . . 5.(3) ?
S4A N1A S3A O11A . . . . 148.(2) ?
S4A N1A S3A C23A . . . . -108.(2) ?
O10A S3A C23A F2A . . . . -170.(3) ?
O11A S3A C23A F2A . . . . 67.(3) ?
N1A S3A C23A F2A . . . . -47.(3) ?
O10A S3A C23A F1A . . . . 43.(2) ?
O11A S3A C23A F1A . . . . -81.(2) ?
N1A S3A C23A F1A . . . . 165.5(19) ?
O10A S3A C23A F3A . . . . -48.(2) ?
O11A S3A C23A F3A . . . . -171.0(19) ?
N1A S3A C23A F3A . . . . 75.(2) ?
S3A N1A S4A O12A . . . . 29.(3) ?
S3A N1A S4A O13A . . . . 157.4(18) ?
S3A N1A S4A C24A . . . . -88.(2) ?
O12A S4A C24A F4A . . . . -46.(3) ?
O13A S4A C24A F4A . . . . -168.(2) ?
N1A S4A C24A F4A . . . . 75.(3) ?
O12A S4A C24A F6A . . . . 82.(2) ?
O13A S4A C24A F6A . . . . -40.(3) ?
N1A S4A C24A F6A . . . . -157.(2) ?
O12A S4A C24A F5A . . . . -163.5(19) ?
O13A S4A C24A F5A . . . . 74.(2) ?
N1A S4A C24A F5A . . . . -43.(2) ?
S4B N1B S3B O11B . . . . 162.3(18) ?
S4B N1B S3B O10B . . . . 30.(2) ?
S4B N1B S3B C23B . . . . -82.8(19) ?
O11B S3B C23B F3B . . . . 156.(2) ?
O10B S3B C23B F3B . . . . -78.(2) ?
N1B S3B C23B F3B . . . . 41.(2) ?
O11B S3B C23B F1B . . . . -49.(2) ?
O10B S3B C23B F1B . . . . 77.(2) ?
N1B S3B C23B F1B . . . . -163.3(19) ?
O11B S3B C23B F2B . . . . 49.2(16) ?
O10B S3B C23B F2B . . . . 175.5(12) ?
N1B S3B C23B F2B . . . . -65.1(16) ?
S3B N1B S4B O13B . . . . 161.4(16) ?
S3B N1B S4B O12B . . . . 16.(2) ?
S3B N1B S4B C24B . . . . -96.8(18) ?
O13B S4B C24B F5B . . . . 48.(2) ?
O12B S4B C24B F5B . . . . 175.7(19) ?
N1B S4B C24B F5B . . . . -59.4(18) ?
O13B S4B C24B F6B . . . . -81.(2) ?
O12B S4B C24B F6B . . . . 46.(2) ?
N1B S4B C24B F6B . . . . 171.3(19) ?
O13B S4B C24B F4B . . . . 168.(2) ?
O12B S4B C24B F4B . . . . -64.(2) ?
N1B S4B C24B F4B . . . . 61.(2) ?
S6A N2A S5A O15A . . . . -155.9(5) ?
S6A N2A S5A O14A . . . . -18.6(6) ?
S6A N2A S5A C25A . . . . 95.3(6) ?
O15A S5A C25A F8A . . . . -53.5(9) ?
O14A S5A C25A F8A . . . . -178.0(8) ?
N2A S5A C25A F8A . . . . 59.3(9) ?
O15A S5A C25A F9A . . . . 68.9(9) ?
O14A S5A C25A F9A . . . . -55.6(9) ?
N2A S5A C25A F9A . . . . -178.3(8) ?
O15A S5A C25A F7A . . . . -174.5(8) ?
O14A S5A C25A F7A . . . . 60.9(10) ?
N2A S5A C25A F7A . . . . -61.7(10) ?
S5A N2A S6A O17A . . . . -153.2(5) ?
S5A N2A S6A O16A . . . . -17.0(6) ?
S5A N2A S6A C26A . . . . 99.0(5) ?
O17A S6A C26A F12A . . . . -52.6(9) ?
O16A S6A C26A F12A . . . . -175.9(7) ?
N2A S6A C26A F12A . . . . 60.9(8) ?
O17A S6A C26A F11A . . . . 69.2(7) ?
O16A S6A C26A F11A . . . . -54.1(7) ?
N2A S6A C26A F11A . . . . -177.3(6) ?
O17A S6A C26A F10A . . . . -173.4(8) ?
O16A S6A C26A F10A . . . . 63.4(9) ?
N2A S6A C26A F10A . . . . -59.9(8) ?
S6B N2B S5B O14B . . . . -25.(2) ?
S6B N2B S5B O15B . . . . -158.1(16) ?
S6B N2B S5B C25B . . . . 89.(2) ?
O14B S5B C25B F9B . . . . -63.(3) ?
O15B S5B C25B F9B . . . . 60.(3) ?
N2B S5B C25B F9B . . . . 174.(3) ?
O14B S5B C25B F7B . . . . 69.(3) ?
O15B S5B C25B F7B . . . . -168.(3) ?
N2B S5B C25B F7B . . . . -55.(3) ?
O14B S5B C25B F8B . . . . 177.(2) ?
O15B S5B C25B F8B . . . . -60.(3) ?
N2B S5B C25B F8B . . . . 53.(3) ?
S5B N2B S6B O17B . . . . -162.1(17) ?
S5B N2B S6B O16B . . . . -27.(2) ?
S5B N2B S6B C26B . . . . 86.7(17) ?
O17B S6B C26B F12B . . . . 59.(2) ?
O16B S6B C26B F12B . . . . -66.4(19) ?
N2B S6B C26B F12B . . . . 174.4(17) ?
O17B S6B C26B F11B . . . . -65.(2) ?
O16B S6B C26B F11B . . . . 170.3(18) ?
N2B S6B C26B F11B . . . . 51.1(18) ?
O17B S6B C26B F10B . . . . 176.0(19) ?
O16B S6B C26B F10B . . . . 51.(2) ?
N2B S6B C26B F10B . . . . -68.3(19) ?
O9 S2A C17A C18A . . . . 59.4(5) ?
O8 S2A C17A C18A . . . . -171.5(3) ?
C20A S2A C17A C18A . . . . -56.9(4) ?
S2A C17A C18A C19A . . . . 178.1(4) ?
O9 S2A C20A C21A . . . . -169.6(4) ?
O8 S2A C20A C21A . . . . 62.2(4) ?
C17A S2A C20A C21A . . . . -51.3(4) ?
S2A C20A C21A C22A . . . . -177.5(5) ?
O8 S2B C17B C18B . . . . -177.4(15) ?
O9 S2B C17B C18B . . . . 70.5(19) ?
C20B S2B C17B C18B . . . . -58.(2) ?
S2B C17B C18B C19B . . . . 179.7(17) ?
O8 S2B C20B C21B . . . . -67.3(17) ?
O9 S2B C20B C21B . . . . 53.9(19) ?
C17B S2B C20B C21B . . . . 175.9(15) ?
S2B C20B C21B C22B . . . . 179.0(18) ?
O1 C2 C3 O2 . . . . -48.5(4) ?
O2 C4 C5 O3 . . . . 49.1(4) ?
O3 C6 C7 O4 . . . . -49.7(5) ?
O4 C8 C9 O5 . . . . 45.7(5) ?
S1 C11 C12 C13 . . . . 171.6(3) ?
S1 C14 C15 C16 . . . . 171.0(3) ?
C3 C2 O1 C1 . . . . -177.3(3) ?
C3 C2 O1 Mg1 . . . . 31.6(4) ?
C5 C4 O2 C3 . . . . 173.7(3) ?
C5 C4 O2 Mg1 . . . . -37.8(4) ?
C2 C3 O2 C4 . . . . -161.8(3) ?
C2 C3 O2 Mg1 . . . . 48.4(3) ?
C7 C6 O3 C5 . . . . -176.8(4) ?
C7 C6 O3 Mg1 . . . . 42.6(4) ?
C4 C5 O3 C6 . . . . 174.8(4) ?
C4 C5 O3 Mg1 . . . . -43.8(4) ?
C9 C8 O4 C7 . . . . 178.2(4) ?
C9 C8 O4 Mg1 . . . . -35.9(5) ?
C6 C7 O4 C8 . . . . -175.6(4) ?
C6 C7 O4 Mg1 . . . . 38.1(4) ?
C8 C9 O5 C10 . . . . 105.4(5) ?
C8 C9 O5 Mg1 . . . . -37.2(5) ?
O9 S2B O8 Mg1 . . . . 6.(4) ?
C17B S2B O8 Mg1 . . . . -108.(3) ?
C20B S2B O8 Mg1 . . . . 135.(3) ?
O9 S2A O8 Mg1 . . . . -14.3(7) ?
C20A S2A O8 Mg1 . . . . 106.6(5) ?
C17A S2A O8 Mg1 . . . . -138.0(4) ?
Mg1 O6 S1 O7 . . . . 1.3(5) ?
Mg1 O6 S1 C14 . . . . -121.3(4) ?
Mg1 O6 S1 C11 . . . . 124.2(4) ?
C15 C14 S1 O7 . . . . 173.5(3) ?
C15 C14 S1 O6 . . . . -59.0(3) ?
C15 C14 S1 C11 . . . . 54.5(3) ?
C12 C11 S1 O7 . . . . -54.5(3) ?
C12 C11 S1 O6 . . . . 178.3(3) ?
C12 C11 S1 C14 . . . . 63.6(3) ?

