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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items 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_1
_database_code_depnum_ccdc_archive 'CCDC 1032293'
_audit_update_record             
;
2014-11-03 deposited with the CCDC.
2014-12-12 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H19 Mg2 O13 S2, 0.5(C2 H6 O2)'
_chemical_formula_sum            'C18 H22 Mg2 O14 S2'
_chemical_formula_weight         575.10

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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   9.6484(6)
_cell_length_b                   11.7939(7)
_cell_length_c                   11.8603(5)
_cell_angle_alpha                73.671(4)
_cell_angle_beta                 67.426(5)
_cell_angle_gamma                74.356(5)
_cell_volume                     1175.85(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3616
_cell_measurement_theta_min      2.4580
_cell_measurement_theta_max      29.4652

_exptl_crystal_description       cone
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             596
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9808
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         26.37
_reflns_number_total             4806
_reflns_number_gt                3974
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2010'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0520P)²+2.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4806
_refine_ls_number_parameters     357
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1320
_refine_ls_wR_factor_gt          0.1238
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.5000 0.5000 0.5000 0.0124(3) Uani 1 2 d S . .
Mg2 Mg 0.63984(10) 0.26049(9) 0.33464(8) 0.0145(2) Uani 1 1 d . . .
Mg3 Mg 0.0000 1.0000 0.0000 0.0243(3) Uani 1 2 d S . .
S1 S 0.37844(9) 0.70370(7) 0.11655(7) 0.02229(19) Uani 1 1 d . . .
S2 S 0.11196(8) 0.29144(7) 0.39480(7) 0.02198(19) Uani 1 1 d . . .
O1 O 0.5051(2) 0.55608(19) 0.31533(18) 0.0203(5) Uani 1 1 d . . .
O2 O 0.6618(2) 0.41880(19) 0.20383(18) 0.0199(4) Uani 1 1 d . . .
O3 O 0.2056(3) 0.8939(2) -0.0203(2) 0.0286(5) Uani 1 1 d . . .
O4 O 0.3056(3) 0.83243(19) -0.19984(19) 0.0234(5) Uani 1 1 d . . .
O5 O 0.4121(2) 0.2965(2) 0.39376(19) 0.0221(5) Uani 1 1 d . . .
O6 O 0.3332(2) 0.40088(19) 0.54544(19) 0.0197(4) Uani 1 1 d . . .
O7 O -0.1367(2) 0.2483(2) 0.33254(19) 0.0222(5) Uani 1 1 d . . .
O8 O -0.3306(2) 0.34340(18) 0.46483(18) 0.0162(4) Uani 1 1 d . . .
O9 O -0.0946(3) 0.8446(2) 0.0698(3) 0.0455(7) Uani 1 1 d . . .
H9 H -0.0486 0.7794 0.0445 0.055 Uiso 1 1 d R . .
O10 O -0.4852(3) 0.8190(3) 0.2747(3) 0.0504(8) Uani 1 1 d . . .
H10 H -0.4731 0.7427 0.2922 0.061 Uiso 1 1 d R . .
O11 O -0.0189(3) 1.0153(3) 0.1779(2) 0.0454(7) Uani 1 1 d D . .
H11 H -0.1016 1.0611 0.2098 0.054 Uiso 1 1 d R A .
C1 C 0.5721(3) 0.5175(3) 0.2157(3) 0.0156(6) Uani 1 1 d . . .
C2 C 0.5394(3) 0.5940(3) 0.1023(3) 0.0173(6) Uani 1 1 d . . .
C3 C 0.6171(3) 0.5866(3) -0.0197(3) 0.0215(6) Uani 1 1 d . . .
H3A H 0.7073 0.5326 -0.0457 0.026 Uiso 1 1 calc R . .
C4 C 0.5468(3) 0.6693(3) -0.1018(3) 0.0209(6) Uani 1 1 d . . .
H4A H 0.5857 0.6764 -0.1879 0.025 Uiso 1 1 calc R . .
C5 C 0.4152(3) 0.7377(3) -0.0410(3) 0.0179(6) Uani 1 1 d . . .
C6 C 0.3018(3) 0.8271(3) -0.0914(3) 0.0183(6) Uani 1 1 d . . .
C7 C 0.3114(3) 0.3450(3) 0.4806(3) 0.0157(6) Uani 1 1 d . . .
C8 C 0.1509(3) 0.3374(3) 0.5026(3) 0.0169(6) Uani 1 1 d . . .
C9 C 0.0196(3) 0.3741(3) 0.5944(3) 0.0190(6) Uani 1 1 d . . .
H9A H 0.0184 0.4007 0.6616 0.023 Uiso 1 1 calc R . .
C10 C -0.1126(3) 0.3670(3) 0.5754(3) 0.0178(6) Uani 1 1 d . . .
H10A H -0.2111 0.3885 0.6286 0.021 Uiso 1 1 calc R . .
C11 C -0.0810(3) 0.3252(3) 0.4706(3) 0.0169(6) Uani 1 1 d . . .
C12 C -0.1877(3) 0.3054(3) 0.4191(3) 0.0162(6) Uani 1 1 d . . .
C13 C -0.2159(5) 0.8127(5) 0.1841(4) 0.0526(11) Uani 1 1 d . . .
H13A H -0.2206 0.8542 0.2458 0.063 Uiso 1 1 calc R . .
H13B H -0.1951 0.7270 0.2162 0.063 Uiso 1 1 calc R . .
C14 C -0.3634(5) 0.8453(5) 0.1627(4) 0.0547(12) Uani 1 1 d . . .
H14A H -0.3818 0.9305 0.1273 0.066 Uiso 1 1 calc R . .
H14B H -0.3595 0.8015 0.1032 0.066 Uiso 1 1 calc R . .
O12 O 0.2424(5) 0.9561(4) 0.3555(4) 0.0884(13) Uani 1 1 d D . .
H12 H 0.3008 0.9004 0.3177 0.106 Uiso 1 1 d R A .
C15A C 0.1159(8) 1.0312(7) 0.2035(6) 0.045(2) Uani 0.537(9) 1 d PDU A 1
H15A H 0.2107 0.9973 0.1458 0.054 Uiso 0.537(9) 1 calc PR A 1
H15B H 0.1148 1.1158 0.1939 0.054 Uiso 0.537(9) 1 calc PR A 1
C16A C 0.1021(9) 0.9678(9) 0.3331(7) 0.051(2) Uani 0.537(9) 1 d PDU A 1
H16A H 0.0190 1.0123 0.3908 0.062 Uiso 0.537(9) 1 calc PR A 1
H16B H 0.0794 0.8887 0.3471 0.062 Uiso 0.537(9) 1 calc PR A 1
C15B C 0.0480(10) 0.9486(8) 0.2725(7) 0.045(3) Uani 0.463(9) 1 d PDU A 2
H15C H 0.0919 0.8668 0.2605 0.054 Uiso 0.463(9) 1 calc PR A 2
H15D H -0.0286 0.9463 0.3547 0.054 Uiso 0.463(9) 1 calc PR A 2
C16B C 0.1676(13) 1.0121(10) 0.2591(11) 0.072(3) Uani 0.463(9) 1 d PDU A 2
H16C H 0.1225 1.0952 0.2656 0.086 Uiso 0.463(9) 1 calc PR A 2
H16D H 0.2441 1.0117 0.1771 0.086 Uiso 0.463(9) 1 calc PR A 2
O13 O 0.6439(3) 0.0931(2) 0.4566(3) 0.0400(7) Uani 1 1 d . . .
H13C H 0.6341 0.0951 0.5278 0.048 Uiso 0.787(16) 1 d PR B 1
H13D H 0.7142 0.0817 0.4852 0.048 Uiso 0.213(16) 1 d PR B 2
C17A C 0.5799(7) -0.0049(5) 0.4585(8) 0.0431(19) Uani 0.787(16) 1 d PU . 1
H17A H 0.6389 -0.0806 0.4871 0.052 Uiso 0.787(16) 1 calc PR B 1
H17B H 0.5850 -0.0035 0.3748 0.052 Uiso 0.787(16) 1 calc PR B 1
C17B C 0.543(3) 0.011(2) 0.531(3) 0.041(5) Uani 0.213(16) 1 d PU . 2
H17C H 0.6019 -0.0648 0.5592 0.050 Uiso 0.213(16) 1 calc PR B 2
H17D H 0.4728 0.0424 0.6039 0.050 Uiso 0.213(16) 1 calc PR B 2
O14 O 0.0679(4) 0.6327(3) -0.0051(3) 0.0606(9) Uani 1 1 d . . .
H14 H 0.1507 0.6235 -0.0656 0.073 Uiso 1 1 d R . .
C18 C -0.0209(6) 0.5661(5) -0.0180(7) 0.0763(17) Uani 1 1 d . . .
H18A H -0.0160 0.5859 -0.1044 0.092 Uiso 1 1 calc R . .
H18B H -0.1261 0.5907 0.0319 0.092 Uiso 1 1 calc R . .


_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
Mg1 O6 2.0593(19) . ?
Mg1 O6 2.0594(19) 2_666 ?
Mg1 O1 2.0874(19) 2_666 ?
Mg1 O1 2.0874(19) . ?
Mg1 O8 2.130(2) 1_655 ?
Mg1 O8 2.130(2) 2_566 ?
Mg1 Mg2 3.5600(9) 2_666 ?
Mg1 Mg2 3.5600(9) . ?
Mg2 O5 1.995(2) . ?
Mg2 O4 2.016(2) 2_665 ?
Mg2 O2 2.066(2) . ?
Mg2 O13 2.095(3) . ?
Mg2 O7 2.113(2) 1_655 ?
Mg2 O8 2.182(2) 1_655 ?
Mg2 C12 2.471(3) 1_655 ?
Mg3 O3 2.006(2) 2_575 ?
Mg3 O3 2.006(2) . ?
Mg3 O9 2.085(3) 2_575 ?
Mg3 O9 2.085(3) . ?
Mg3 O11 2.102(2) 2_575 ?
Mg3 O11 2.102(2) . ?
S1 C5 1.710(3) . ?
S1 C2 1.718(3) . ?
S2 C8 1.714(3) . ?
S2 C11 1.718(3) . ?
O1 C1 1.257(3) . ?
O2 C1 1.256(4) . ?
O3 C6 1.253(4) . ?
O4 C6 1.256(3) . ?
O4 Mg2 2.016(2) 2_665 ?
O5 C7 1.263(3) . ?
O6 C7 1.247(3) . ?
O7 C12 1.254(4) . ?
O7 Mg2 2.113(2) 1_455 ?
O8 C12 1.275(3) . ?
O8 Mg1 2.130(2) 1_455 ?
O8 Mg2 2.182(2) 1_455 ?
O9 C13 1.442(5) . ?
O9 H9 0.8499 . ?
O10 C14 1.417(5) . ?
O10 H10 0.8499 . ?
O11 C15B 1.442(6) . ?
O11 C15A 1.512(6) . ?
O11 H11 0.8500 . ?
C1 C2 1.487(4) . ?
C2 C3 1.366(4) . ?
C3 C4 1.405(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.362(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.481(4) . ?
C7 C8 1.492(4) . ?
C8 C9 1.374(4) . ?
C9 C10 1.406(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.360(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.477(4) . ?
C12 Mg2 2.471(3) 1_455 ?
C13 C14 1.471(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
O12 C16A 1.440(7) . ?
O12 C16B 1.489(8) . ?
O12 H12 0.8500 . ?
C15A C16A 1.481(8) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C15B C16B 1.475(10) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
O13 C17B 1.428(19) . ?
O13 C17A 1.441(6) . ?
O13 H13C 0.8199 . ?
O13 H13D 0.8343 . ?
C17A C17A 1.471(13) 2_656 ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C17B C17B 1.40(4) 2_656 ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
O14 C18 1.381(6) . ?
O14 H14 0.8499 . ?
C18 C18 1.481(11) 2_565 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?

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
O6 Mg1 O6 180.00(9) . 2_666 ?
O6 Mg1 O1 87.97(8) . 2_666 ?
O6 Mg1 O1 92.03(8) 2_666 2_666 ?
O6 Mg1 O1 92.03(8) . . ?
O6 Mg1 O1 87.97(8) 2_666 . ?
O1 Mg1 O1 180.0 2_666 . ?
O6 Mg1 O8 89.43(8) . 1_655 ?
O6 Mg1 O8 90.57(8) 2_666 1_655 ?
O1 Mg1 O8 86.35(8) 2_666 1_655 ?
O1 Mg1 O8 93.65(8) . 1_655 ?
O6 Mg1 O8 90.57(8) . 2_566 ?
O6 Mg1 O8 89.43(8) 2_666 2_566 ?
O1 Mg1 O8 93.65(8) 2_666 2_566 ?
O1 Mg1 O8 86.35(8) . 2_566 ?
O8 Mg1 O8 180.00(10) 1_655 2_566 ?
O6 Mg1 Mg2 110.62(6) . 2_666 ?
O6 Mg1 Mg2 69.38(6) 2_666 2_666 ?
O1 Mg1 Mg2 67.03(6) 2_666 2_666 ?
O1 Mg1 Mg2 112.97(6) . 2_666 ?
O8 Mg1 Mg2 145.18(5) 1_655 2_666 ?
O8 Mg1 Mg2 34.82(5) 2_566 2_666 ?
O6 Mg1 Mg2 69.38(6) . . ?
O6 Mg1 Mg2 110.62(6) 2_666 . ?
O1 Mg1 Mg2 112.97(6) 2_666 . ?
O1 Mg1 Mg2 67.03(6) . . ?
O8 Mg1 Mg2 34.81(5) 1_655 . ?
O8 Mg1 Mg2 145.18(5) 2_566 . ?
Mg2 Mg1 Mg2 179.999(2) 2_666 . ?
O5 Mg2 O4 103.67(10) . 2_665 ?
O5 Mg2 O2 94.10(9) . . ?
O4 Mg2 O2 90.78(9) 2_665 . ?
O5 Mg2 O13 92.21(11) . . ?
O4 Mg2 O13 86.05(11) 2_665 . ?
O2 Mg2 O13 173.46(11) . . ?
O5 Mg2 O7 158.19(9) . 1_655 ?
O4 Mg2 O7 97.85(9) 2_665 1_655 ?
O2 Mg2 O7 89.10(9) . 1_655 ?
O13 Mg2 O7 85.66(10) . 1_655 ?
O5 Mg2 O8 96.92(9) . 1_655 ?
O4 Mg2 O8 159.33(9) 2_665 1_655 ?
O2 Mg2 O8 89.62(9) . 1_655 ?
O13 Mg2 O8 91.33(10) . 1_655 ?
O7 Mg2 O8 61.50(8) 1_655 1_655 ?
O5 Mg2 C12 127.85(10) . 1_655 ?
O4 Mg2 C12 128.32(10) 2_665 1_655 ?
O2 Mg2 C12 89.55(9) . 1_655 ?
O13 Mg2 C12 87.93(10) . 1_655 ?
O7 Mg2 C12 30.49(9) 1_655 1_655 ?
O8 Mg2 C12 31.01(8) 1_655 1_655 ?
O5 Mg2 Mg1 69.53(7) . . ?
O4 Mg2 Mg1 161.18(7) 2_665 . ?
O2 Mg2 Mg1 72.70(6) . . ?
O13 Mg2 Mg1 111.27(9) . . ?
O7 Mg2 Mg1 91.01(6) 1_655 . ?
O8 Mg2 Mg1 33.89(5) 1_655 . ?
C12 Mg2 Mg1 62.14(7) 1_655 . ?
O3 Mg3 O3 179.998(2) 2_575 . ?
O3 Mg3 O9 87.83(11) 2_575 2_575 ?
O3 Mg3 O9 92.17(11) . 2_575 ?
O3 Mg3 O9 92.17(11) 2_575 . ?
O3 Mg3 O9 87.83(11) . . ?
O9 Mg3 O9 180.00(14) 2_575 . ?
O3 Mg3 O11 90.93(9) 2_575 2_575 ?
O3 Mg3 O11 89.07(9) . 2_575 ?
O9 Mg3 O11 92.79(12) 2_575 2_575 ?
O9 Mg3 O11 87.21(12) . 2_575 ?
O3 Mg3 O11 89.07(9) 2_575 . ?
O3 Mg3 O11 90.93(9) . . ?
O9 Mg3 O11 87.21(12) 2_575 . ?
O9 Mg3 O11 92.79(12) . . ?
O11 Mg3 O11 180.0 2_575 . ?
C5 S1 C2 91.65(14) . . ?
C8 S2 C11 91.35(14) . . ?
C1 O1 Mg1 137.15(19) . . ?
C1 O2 Mg2 125.14(18) . . ?
C6 O3 Mg3 139.6(2) . . ?
C6 O4 Mg2 145.6(2) . 2_665 ?
C7 O5 Mg2 134.17(19) . . ?
C7 O6 Mg1 129.44(19) . . ?
C12 O7 Mg2 90.75(17) . 1_455 ?
C12 O8 Mg1 144.00(18) . 1_455 ?
C12 O8 Mg2 87.13(16) . 1_455 ?
Mg1 O8 Mg2 111.30(9) 1_455 1_455 ?
C13 O9 Mg3 129.6(3) . . ?
C13 O9 H9 105.9 . . ?
Mg3 O9 H9 122.3 . . ?
C14 O10 H10 104.7 . . ?
C15B O11 C15A 49.5(5) . . ?
C15B O11 Mg3 136.8(4) . . ?
C15A O11 Mg3 121.2(3) . . ?
C15B O11 H11 109.8 . . ?
C15A O11 H11 113.4 . . ?
Mg3 O11 H11 111.1 . . ?
O2 C1 O1 125.8(3) . . ?
O2 C1 C2 117.0(2) . . ?
O1 C1 C2 117.1(3) . . ?
C3 C2 C1 128.9(3) . . ?
C3 C2 S1 111.0(2) . . ?
C1 C2 S1 120.0(2) . . ?
C2 C3 C4 113.1(3) . . ?
C2 C3 H3A 123.5 . . ?
C4 C3 H3A 123.5 . . ?
C5 C4 C3 112.4(3) . . ?
C5 C4 H4A 123.8 . . ?
C3 C4 H4A 123.8 . . ?
C4 C5 C6 129.3(3) . . ?
C4 C5 S1 111.9(2) . . ?
C6 C5 S1 118.7(2) . . ?
O3 C6 O4 123.9(3) . . ?
O3 C6 C5 116.3(3) . . ?
O4 C6 C5 119.9(3) . . ?
O6 C7 O5 126.4(3) . . ?
O6 C7 C8 117.9(3) . . ?
O5 C7 C8 115.6(2) . . ?
C9 C8 C7 128.9(3) . . ?
C9 C8 S2 111.6(2) . . ?
C7 C8 S2 119.2(2) . . ?
C8 C9 C10 112.4(3) . . ?
C8 C9 H9A 123.8 . . ?
C10 C9 H9A 123.8 . . ?
C11 C10 C9 112.7(3) . . ?
C11 C10 H10A 123.6 . . ?
C9 C10 H10A 123.6 . . ?
C10 C11 C12 129.0(3) . . ?
C10 C11 S2 111.9(2) . . ?
C12 C11 S2 119.1(2) . . ?
O7 C12 O8 120.6(2) . . ?
O7 C12 C11 119.3(3) . . ?
O8 C12 C11 120.0(3) . . ?
O7 C12 Mg2 58.77(14) . 1_455 ?
O8 C12 Mg2 61.86(14) . 1_455 ?
C11 C12 Mg2 176.9(2) . 1_455 ?
O9 C13 C14 110.6(4) . . ?
O9 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
O9 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
O10 C14 C13 111.6(4) . . ?
O10 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
O10 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C16A O12 C16B 38.6(5) . . ?
C16A O12 H12 102.5 . . ?
C16B O12 H12 94.3 . . ?
C16A C15A O11 107.0(6) . . ?
C16A C15A H15A 110.3 . . ?
O11 C15A H15A 110.3 . . ?
C16A C15A H15B 110.3 . . ?
O11 C15A H15B 110.3 . . ?
H15A C15A H15B 108.6 . . ?
O12 C16A C15A 110.1(6) . . ?
O12 C16A H16A 109.6 . . ?
C15A C16A H16A 109.6 . . ?
O12 C16A H16B 109.6 . . ?
C15A C16A H16B 109.6 . . ?
H16A C16A H16B 108.2 . . ?
O11 C15B C16B 106.2(6) . . ?
O11 C15B H15C 110.5 . . ?
C16B C15B H15C 110.5 . . ?
O11 C15B H15D 110.5 . . ?
C16B C15B H15D 110.5 . . ?
H15C C15B H15D 108.7 . . ?
C15B C16B O12 112.2(8) . . ?
C15B C16B H16C 109.2 . . ?
O12 C16B H16C 109.2 . . ?
C15B C16B H16D 109.2 . . ?
O12 C16B H16D 109.2 . . ?
H16C C16B H16D 107.9 . . ?
C17B O13 C17A 34.4(11) . . ?
C17B O13 Mg2 138.7(9) . . ?
C17A O13 Mg2 126.2(4) . . ?
C17B O13 H13C 77.2 . . ?
C17A O13 H13C 109.8 . . ?
Mg2 O13 H13C 114.9 . . ?
C17B O13 H13D 109.6 . . ?
C17A O13 H13D 121.7 . . ?
Mg2 O13 H13D 108.6 . . ?
H13C O13 H13D 53.6 . . ?
O13 C17A C17A 110.3(7) . 2_656 ?
O13 C17A H17A 109.6 . . ?
C17A C17A H17A 109.6 2_656 . ?
O13 C17A H17B 109.6 . . ?
C17A C17A H17B 109.6 2_656 . ?
H17A C17A H17B 108.1 . . ?
C17B C17B O13 114(2) 2_656 . ?
C17B C17B H13C 143.9 2_656 . ?
O13 C17B H13C 32.7 . . ?
C17B C17B H17C 108.7 2_656 . ?
O13 C17B H17C 108.7 . . ?
H13C C17B H17C 99.8 . . ?
C17B C17B H17D 108.7 2_656 . ?
O13 C17B H17D 108.7 . . ?
H13C C17B H17D 82.3 . . ?
H17C C17B H17D 107.6 . . ?
C18 O14 H14 103.8 . . ?
O14 C18 C18 116.0(6) . 2_565 ?
O14 C18 H18A 108.3 . . ?
C18 C18 H18A 108.3 2_565 . ?
O14 C18 H18B 108.3 . . ?
C18 C18 H18B 108.3 2_565 . ?
H18A C18 H18B 107.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9 O14 0.85 1.90 2.750(4) 174.7 .
O10 H10 O1 0.85 2.20 3.022(4) 163.5 1_455
O11 H11 O4 0.85 2.06 2.824(3) 150.0 2_575
O12 H12 O10 0.85 1.96 2.662(5) 139.2 1_655
O13 H13D O12 0.83 1.99 2.705(4) 142.6 2_666
O13 H13D O12 0.83 1.99 2.705(4) 142.6 2_666
O14 H14 O2 0.85 1.98 2.821(4) 172.6 2_665

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.083

_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items 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_2
_database_code_depnum_ccdc_archive 'CCDC 1032294'
_audit_update_record             
;
2014-11-03 deposited with the CCDC.
2014-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H32 Mg4 O20 S8'
_chemical_formula_sum            'C32 H32 Mg4 O20 S8'
_chemical_formula_weight         1090.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   10.6233(3)
_cell_length_b                   14.7624(5)
_cell_length_c                   15.8152(4)
_cell_angle_alpha                76.453(2)
_cell_angle_beta                 74.011(2)
_cell_angle_gamma                70.088(3)
_cell_volume                     2214.52(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11778
_cell_measurement_theta_min      3.2205
_cell_measurement_theta_max      76.1896

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    4.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.49231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23275
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         76.38
_reflns_number_total             9212
_reflns_number_gt                8180
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2010'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0700P)²+6.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9212
_refine_ls_number_parameters     705
_refine_ls_number_restraints     316
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1632
_refine_ls_wR_factor_gt          0.1585
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.28004(12) 0.00508(9) 0.26879(8) 0.0303(3) Uani 1 1 d . . .
Mg2 Mg 0.25273(11) 0.26734(9) 0.24544(8) 0.0286(3) Uani 1 1 d . . .
Mg3 Mg 0.21259(12) 0.52826(9) 0.24503(8) 0.0303(3) Uani 1 1 d . . .
Mg4 Mg 0.25512(11) 0.76886(9) 0.24171(8) 0.0288(3) Uani 1 1 d . . .
S1 S 0.77131(9) -0.03137(7) 0.23968(7) 0.0345(2) Uani 1 1 d . A .
S2 S -0.26540(9) 0.56199(7) 0.25490(7) 0.0376(2) Uani 1 1 d . A .
S3 S 0.50311(10) 0.21201(7) 0.48216(6) 0.0342(2) Uani 1 1 d . A .
S4 S 0.00069(10) 0.70687(7) -0.01001(7) 0.0357(2) Uani 1 1 d . A .
S5 S 0.14318(13) 0.16040(9) 0.42978(7) 0.0383(4) Uani 0.866(4) 1 d PDU A 1
C25 C 0.2445(15) 0.0654(11) 0.4964(7) 0.077(3) Uani 0.866(4) 1 d PDU A 1
H25A H 0.3379 0.0705 0.4813 0.115 Uiso 0.866(4) 1 calc PR A 1
H25B H 0.2468 0.0022 0.4852 0.115 Uiso 0.866(4) 1 calc PR A 1
H25C H 0.2047 0.0708 0.5594 0.115 Uiso 0.866(4) 1 calc PR A 1
C26 C -0.0124(8) 0.1296(8) 0.4578(7) 0.083(3) Uani 0.866(4) 1 d PDU A 1
H26A H -0.0789 0.1793 0.4260 0.124 Uiso 0.866(4) 1 calc PR A 1
H26B H -0.0491 0.1264 0.5221 0.124 Uiso 0.866(4) 1 calc PR A 1
H26C H 0.0050 0.0660 0.4408 0.124 Uiso 0.866(4) 1 calc PR A 1
S5B S 0.1489(12) 0.0722(8) 0.4230(6) 0.073(4) Uani 0.134(4) 1 d PDU A 2
C25B C 0.226(10) 0.068(9) 0.510(5) 0.076(12) Uani 0.134(4) 1 d PDU A 2
H25D H 0.3183 0.0215 0.5023 0.114 Uiso 0.134(4) 1 calc PR A 2
H25E H 0.1705 0.0480 0.5676 0.114 Uiso 0.134(4) 1 calc PR A 2
H25F H 0.2330 0.1331 0.5092 0.114 Uiso 0.134(4) 1 calc PR A 2
C26B C -0.008(4) 0.166(3) 0.444(5) 0.077(11) Uani 0.134(4) 1 d PDU A 2
H26D H -0.0438 0.1910 0.3893 0.115 Uiso 0.134(4) 1 calc PR A 2
H26E H 0.0072 0.2191 0.4632 0.115 Uiso 0.134(4) 1 calc PR A 2
H26F H -0.0747 0.1398 0.4908 0.115 Uiso 0.134(4) 1 calc PR A 2
S6 S 0.35716(18) 0.44258(10) 0.07351(9) 0.0457(5) Uani 0.737(5) 1 d PDU A 1
C27 C 0.4998(13) 0.3435(9) 0.0399(10) 0.122(5) Uani 0.737(5) 1 d PDU A 1
H27A H 0.5692 0.3317 0.0744 0.183 Uiso 0.737(5) 1 calc PR A 1
H27B H 0.5390 0.3588 -0.0236 0.183 Uiso 0.737(5) 1 calc PR A 1
H27C H 0.4704 0.2849 0.0503 0.183 Uiso 0.737(5) 1 calc PR A 1
C28 C 0.2595(12) 0.4341(11) 0.0033(6) 0.086(3) Uani 0.737(5) 1 d PDU A 1
H28A H 0.1649 0.4752 0.0196 0.129 Uiso 0.737(5) 1 calc PR A 1
H28B H 0.2604 0.3662 0.0101 0.129 Uiso 0.737(5) 1 calc PR A 1
H28C H 0.2990 0.4561 -0.0587 0.129 Uiso 0.737(5) 1 calc PR A 1
S6B S 0.3433(6) 0.3647(6) 0.0727(3) 0.075(2) Uani 0.263(5) 1 d PDU A 2
C27B C 0.5158(14) 0.363(2) 0.061(2) 0.064(6) Uani 0.263(5) 1 d PDU A 2
H27D H 0.5759 0.2962 0.0625 0.096 Uiso 0.263(5) 1 calc PR A 2
H27E H 0.5217 0.3912 0.1097 0.096 Uiso 0.263(5) 1 calc PR A 2
H27F H 0.5446 0.4024 0.0039 0.096 Uiso 0.263(5) 1 calc PR A 2
C28B C 0.204(2) 0.446(2) 0.0248(15) 0.059(6) Uani 0.263(5) 1 d PDU A 2
H28D H 0.1496 0.4090 0.0156 0.088 Uiso 0.263(5) 1 calc PR A 2
H28E H 0.2403 0.4813 -0.0325 0.088 Uiso 0.263(5) 1 calc PR A 2
H28F H 0.1465 0.4930 0.0650 0.088 Uiso 0.263(5) 1 calc PR A 2
S7 S 0.03716(12) 0.69799(9) 0.39076(8) 0.0393(4) Uani 0.867(4) 1 d PDU A 1
C29 C 0.0635(12) 0.6021(8) 0.4804(5) 0.109(4) Uani 0.867(4) 1 d PDU A 1
H29A H 0.1370 0.6042 0.5054 0.163 Uiso 0.867(4) 1 calc PR A 1
H29B H 0.0892 0.5396 0.4592 0.163 Uiso 0.867(4) 1 calc PR A 1
H29C H -0.0212 0.6091 0.5264 0.163 Uiso 0.867(4) 1 calc PR A 1
C30 C -0.1155(6) 0.6956(7) 0.3696(7) 0.082(3) Uani 0.867(4) 1 d PDU A 1
H30A H -0.1283 0.7347 0.3116 0.122 Uiso 0.867(4) 1 calc PR A 1
H30B H -0.1930 0.7225 0.4162 0.122 Uiso 0.867(4) 1 calc PR A 1
H30C H -0.1103 0.6281 0.3692 0.122 Uiso 0.867(4) 1 calc PR A 1
S7B S 0.0427(11) 0.6116(10) 0.3863(6) 0.074(4) Uani 0.133(4) 1 d PDU A 2
C29B C 0.105(5) 0.621(4) 0.475(2) 0.050(8) Uani 0.133(4) 1 d PDU A 2
H29D H 0.2017 0.5819 0.4692 0.075 Uiso 0.133(4) 1 calc PR A 2
H29E H 0.0518 0.5959 0.5317 0.075 Uiso 0.133(4) 1 calc PR A 2
H29F H 0.0965 0.6890 0.4745 0.075 Uiso 0.133(4) 1 calc PR A 2
C30B C -0.1335(18) 0.672(4) 0.403(4) 0.061(9) Uani 0.133(4) 1 d PDU A 2
H30D H -0.1802 0.6340 0.3864 0.092 Uiso 0.133(4) 1 calc PR A 2
H30E H -0.1488 0.7366 0.3657 0.092 Uiso 0.133(4) 1 calc PR A 2
H30F H -0.1701 0.6799 0.4656 0.092 Uiso 0.133(4) 1 calc PR A 2
S8 S 0.46173(16) 0.91051(11) 0.10617(9) 0.0452(5) Uani 0.766(5) 1 d PDU . 1
C31 C 0.4463(13) 0.8593(10) 0.0202(6) 0.100(3) Uani 0.766(5) 1 d PDU . 1
H31A H 0.3569 0.8933 0.0046 0.150 Uiso 0.766(5) 1 calc PR . 1
H31B H 0.4541 0.7900 0.0406 0.150 Uiso 0.766(5) 1 calc PR . 1
H31C H 0.5193 0.8663 -0.0323 0.150 Uiso 0.766(5) 1 calc PR . 1
C32 C 0.6204(8) 0.8247(9) 0.1219(8) 0.088(4) Uani 0.766(5) 1 d PDU . 1
H32A H 0.6439 0.8349 0.1740 0.133 Uiso 0.766(5) 1 calc PR . 1
H32B H 0.6920 0.8333 0.0690 0.133 Uiso 0.766(5) 1 calc PR . 1
H32C H 0.6130 0.7585 0.1314 0.133 Uiso 0.766(5) 1 calc PR . 1
S8B S 0.4727(7) 0.8231(7) 0.1139(4) 0.090(3) Uani 0.234(5) 1 d PDU . 2
C31B C 0.401(3) 0.902(2) 0.0237(14) 0.076(7) Uani 0.234(5) 1 d PDU . 2
H31D H 0.3873 0.8632 -0.0135 0.114 Uiso 0.234(5) 1 calc PR . 2
H31E H 0.4635 0.9394 -0.0121 0.114 Uiso 0.234(5) 1 calc PR . 2
H31F H 0.3126 0.9472 0.0473 0.114 Uiso 0.234(5) 1 calc PR . 2
C32B C 0.6128(19) 0.819(3) 0.1578(18) 0.055(6) Uani 0.234(5) 1 d PDU . 2
H32D H 0.6105 0.7765 0.2158 0.083 Uiso 0.234(5) 1 calc PR . 2
H32E H 0.6056 0.8845 0.1649 0.083 Uiso 0.234(5) 1 calc PR . 2
H32F H 0.6992 0.7925 0.1168 0.083 Uiso 0.234(5) 1 calc PR . 2
O1 O 0.4738(3) 0.0187(2) 0.2370(2) 0.0371(6) Uani 1 1 d . A .
O2 O 0.4414(2) 0.17913(19) 0.19959(18) 0.0334(6) Uani 1 1 d . A .
O3 O 1.0649(3) -0.1285(2) 0.2520(2) 0.0395(7) Uani 1 1 d . . .
O4 O 1.0877(3) -0.0063(2) 0.3009(2) 0.0428(7) Uani 1 1 d . . .
O5 O 0.3354(3) 0.2808(2) 0.3437(2) 0.0412(7) Uani 1 1 d . A .
O6 O 0.2664(3) 0.4382(2) 0.35623(19) 0.0426(7) Uani 1 1 d . A .
O7 O 0.6646(3) 0.0956(2) 0.62381(18) 0.0370(6) Uani 1 1 d . . .
O8 O 0.7257(3) 0.2215(2) 0.63728(17) 0.0347(6) Uani 1 1 d . . .
O9 O 0.0604(2) 0.34704(19) 0.29731(19) 0.0346(6) Uani 1 1 d . A .
O10 O 0.0229(3) 0.5089(2) 0.2759(2) 0.0393(6) Uani 1 1 d . A .
O11 O -0.5930(3) 0.5369(2) 0.2078(2) 0.0428(7) Uani 1 1 d . . .
O12 O -0.5538(3) 0.6675(2) 0.2305(2) 0.0443(7) Uani 1 1 d . . .
O13 O 0.1586(3) 0.6204(2) 0.13341(18) 0.0377(6) Uani 1 1 d . A .
O14 O 0.2249(3) 0.7510(2) 0.12637(17) 0.0335(6) Uani 1 1 d . A .
O15 O -0.1712(3) 0.7466(2) -0.1466(2) 0.0424(7) Uani 1 1 d . . .
O16 O -0.2337(3) 0.9079(2) -0.1555(2) 0.0453(7) Uani 1 1 d . . .
O17 O 0.2091(3) 0.1375(2) 0.33399(16) 0.0352(6) Uani 1 1 d D A .
O18 O 0.2899(3) 0.4042(2) 0.16896(17) 0.0395(6) Uani 1 1 d D A .
O19 O 0.1481(3) 0.6595(2) 0.31034(17) 0.0351(6) Uani 1 1 d D A .
O20 O 0.3529(3) 0.8856(2) 0.18755(17) 0.0393(6) Uani 1 1 d D . .
C1 C 0.5113(3) 0.0938(3) 0.2218(2) 0.0276(7) Uani 1 1 d . . .
C2 C 0.6504(3) 0.0808(3) 0.2330(3) 0.0299(7) Uani 1 1 d . A .
C3 C 0.6954(4) 0.1499(3) 0.2474(4) 0.0515(12) Uani 1 1 d . . .
H3A H 0.6426 0.2164 0.2465 0.062 Uiso 1 1 calc R A .
C4 C 0.8290(4) 0.1128(3) 0.2639(4) 0.0506(12) Uani 1 1 d . A .
H4A H 0.8756 0.1516 0.2758 0.061 Uiso 1 1 calc R . .
C5 C 0.8837(3) 0.0157(3) 0.2608(3) 0.0310(7) Uani 1 1 d . . .
C6 C 1.0231(3) -0.0451(3) 0.2723(2) 0.0294(7) Uani 1 1 d . A .
C7 C 0.3330(4) 0.3512(3) 0.3749(2) 0.0297(7) Uani 1 1 d . . .
C8 C 0.4190(4) 0.3292(3) 0.4417(2) 0.0305(7) Uani 1 1 d . A .
C9 C 0.4416(6) 0.3951(3) 0.4782(4) 0.0564(14) Uani 1 1 d . . .
H9A H 0.4015 0.4636 0.4656 0.068 Uiso 1 1 calc R A .
C10 C 0.5316(6) 0.3502(3) 0.5373(4) 0.0571(14) Uani 1 1 d . A .
H10A H 0.5597 0.3856 0.5679 0.068 Uiso 1 1 calc R . .
C11 C 0.5738(4) 0.2516(3) 0.5458(2) 0.0306(7) Uani 1 1 d . . .
C12 C 0.6615(3) 0.1832(3) 0.6075(2) 0.0285(7) Uani 1 1 d . A .
C13 C -0.0106(3) 0.4339(3) 0.2811(2) 0.0295(7) Uani 1 1 d . . .
C14 C -0.1502(3) 0.4486(3) 0.2672(3) 0.0318(8) Uani 1 1 d . A .
C15 C -0.2001(5) 0.3794(3) 0.2580(5) 0.0637(16) Uani 1 1 d . . .
H15A H -0.1502 0.3121 0.2617 0.076 Uiso 1 1 calc R A .
C16 C -0.3346(5) 0.4180(4) 0.2425(5) 0.0656(17) Uani 1 1 d . A .
H16A H -0.3855 0.3794 0.2355 0.079 Uiso 1 1 calc R . .
C17 C -0.3828(3) 0.5160(3) 0.2388(3) 0.0313(8) Uani 1 1 d . . .
C18 C -0.5213(3) 0.5788(3) 0.2248(2) 0.0307(8) Uani 1 1 d . A .
C19 C 0.1596(3) 0.7065(3) 0.1049(2) 0.0273(7) Uani 1 1 d . . .
C20 C 0.0726(4) 0.7630(3) 0.0395(2) 0.0310(8) Uani 1 1 d . A .
C21 C 0.0330(6) 0.8609(3) 0.0150(4) 0.0532(13) Uani 1 1 d . . .
H21A H 0.0626 0.9043 0.0353 0.064 Uiso 1 1 calc R A .
C22 C -0.0572(5) 0.8917(3) -0.0442(3) 0.0515(12) Uani 1 1 d . A .
H22A H -0.0960 0.9580 -0.0672 0.062 Uiso 1 1 calc R . .
C23 C -0.0823(4) 0.8162(3) -0.0646(2) 0.0315(8) Uani 1 1 d . . .
C24 C -0.1691(4) 0.8236(3) -0.1276(2) 0.0312(8) Uani 1 1 d . A .


_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
Mg1 O16 2.020(3) 2_565 ?
Mg1 O4 2.021(3) 1_455 ?
Mg1 O1 2.048(3) . ?
Mg1 O7 2.052(3) 2_656 ?
Mg1 O20 2.223(3) 1_545 ?
Mg1 O17 2.228(3) . ?
Mg1 S5B 2.682(10) . ?
Mg1 S8 3.0660(19) 1_545 ?
Mg2 O2 2.025(3) . ?
Mg2 O9 2.031(3) . ?
Mg2 O5 2.059(3) . ?
Mg2 O15 2.063(3) 2_565 ?
Mg2 O18 2.199(3) . ?
Mg2 O17 2.200(3) . ?
Mg2 S6B 2.848(6) . ?
Mg2 S5 3.0938(17) . ?
Mg3 O11 2.025(3) 1_655 ?
Mg3 O6 2.032(3) . ?
Mg3 O10 2.041(3) . ?
Mg3 O13 2.049(3) . ?
Mg3 O19 2.221(3) . ?
Mg3 O18 2.223(3) . ?
Mg3 S7B 2.704(11) . ?
Mg3 S6 3.0504(19) . ?
Mg4 O8 2.021(3) 2_666 ?
Mg4 O14 2.026(3) . ?
Mg4 O12 2.061(3) 1_655 ?
Mg4 O3 2.063(3) 1_465 ?
Mg4 O20 2.196(3) . ?
Mg4 O19 2.197(3) . ?
Mg4 S8B 2.828(8) . ?
Mg4 S7 3.0823(17) . ?
S1 C5 1.707(4) . ?
S1 C2 1.716(3) . ?
S2 C17 1.706(4) . ?
S2 C14 1.709(4) . ?
S3 C11 1.706(3) . ?
S3 C8 1.716(4) . ?
S4 C23 1.711(4) . ?
S4 C20 1.717(4) . ?
S5 O17 1.547(3) . ?
S5 C25 1.772(9) . ?
S5 C26 1.774(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
S5B O17 1.616(7) . ?
S5B C25B 1.772(12) . ?
S5B C26B 1.775(11) . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
S6 O18 1.546(3) . ?
S6 C28 1.764(9) . ?
S6 C27 1.769(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
S6B O18 1.641(5) . ?
S6B C27B 1.784(10) . ?
S6B C28B 1.784(10) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
S7 O19 1.545(3) . ?
S7 C30 1.757(7) . ?
S7 C29 1.760(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
S7B O19 1.612(7) . ?
S7B C30B 1.753(11) . ?
S7B C29B 1.761(11) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
S8 O20 1.541(3) . ?
S8 C32 1.771(8) . ?
S8 C31 1.771(7) . ?
S8 Mg1 3.0660(19) 1_565 ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
S8B O20 1.647(6) . ?
S8B C32B 1.784(10) . ?
S8B C31B 1.786(10) . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
O1 C1 1.252(5) . ?
O2 C1 1.250(4) . ?
O3 C6 1.245(5) . ?
O3 Mg4 2.063(3) 1_645 ?
O4 C6 1.251(5) . ?
O4 Mg1 2.021(3) 1_655 ?
O5 C7 1.241(5) . ?
O6 C7 1.247(5) . ?
O7 C12 1.248(5) . ?
O7 Mg1 2.052(3) 2_656 ?
O8 C12 1.254(4) . ?
O8 Mg4 2.021(3) 2_666 ?
O9 C13 1.254(4) . ?
O10 C13 1.252(5) . ?
O11 C18 1.244(4) . ?
O11 Mg3 2.025(3) 1_455 ?
O12 C18 1.254(5) . ?
O12 Mg4 2.061(3) 1_455 ?
O13 C19 1.247(5) . ?
O14 C19 1.254(4) . ?
O15 C24 1.251(5) . ?
O15 Mg2 2.063(3) 2_565 ?
O16 C24 1.241(5) . ?
O16 Mg1 2.020(3) 2_565 ?
O20 Mg1 2.223(3) 1_565 ?
C1 C2 1.479(4) . ?
C2 C3 1.349(6) . ?
C3 C4 1.411(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.359(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.482(4) . ?
C7 C8 1.491(4) . ?
C8 C9 1.355(6) . ?
C9 C10 1.413(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.354(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.496(4) . ?
C13 C14 1.495(4) . ?
C14 C15 1.351(6) . ?
C15 C16 1.414(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.353(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.493(4) . ?
C19 C20 1.489(4) . ?
C20 C21 1.353(6) . ?
C21 C22 1.414(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.354(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.497(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O16 Mg1 O4 87.52(14) 2_565 1_455 ?
O16 Mg1 O1 92.36(13) 2_565 . ?
O4 Mg1 O1 179.09(14) 1_455 . ?
O16 Mg1 O7 173.82(14) 2_565 2_656 ?
O4 Mg1 O7 92.83(13) 1_455 2_656 ?
O1 Mg1 O7 87.38(12) . 2_656 ?
O16 Mg1 O20 84.44(12) 2_565 1_545 ?
O4 Mg1 O20 91.06(12) 1_455 1_545 ?
O1 Mg1 O20 89.83(12) . 1_545 ?
O7 Mg1 O20 89.38(12) 2_656 1_545 ?
O16 Mg1 O17 88.73(12) 2_565 . ?
O4 Mg1 O17 90.97(12) 1_455 . ?
O1 Mg1 O17 88.13(12) . . ?
O7 Mg1 O17 97.43(11) 2_656 . ?
O20 Mg1 O17 172.78(12) 1_545 . ?
O16 Mg1 S5B 117.6(2) 2_565 . ?
O4 Mg1 S5B 71.0(3) 1_455 . ?
O1 Mg1 S5B 108.3(3) . . ?
O7 Mg1 S5B 68.2(2) 2_656 . ?
O20 Mg1 S5B 149.8(2) 1_545 . ?
O17 Mg1 S5B 37.0(2) . . ?
O16 Mg1 S8 69.68(11) 2_565 1_545 ?
O4 Mg1 S8 113.82(10) 1_455 1_545 ?
O1 Mg1 S8 66.96(9) . 1_545 ?
O7 Mg1 S8 104.62(10) 2_656 1_545 ?
O20 Mg1 S8 28.62(7) 1_545 1_545 ?
O17 Mg1 S8 145.42(9) . 1_545 ?
S5B Mg1 S8 172.0(3) . 1_545 ?
O2 Mg2 O9 175.80(13) . . ?
O2 Mg2 O5 85.94(12) . . ?
O9 Mg2 O5 93.87(12) . . ?
O2 Mg2 O15 93.69(12) . 2_565 ?
O9 Mg2 O15 86.49(12) . 2_565 ?
O5 Mg2 O15 179.63(14) . 2_565 ?
O2 Mg2 O18 96.18(12) . . ?
O9 Mg2 O18 88.01(12) . . ?
O5 Mg2 O18 89.31(12) . . ?
O15 Mg2 O18 90.70(12) 2_565 . ?
O2 Mg2 O17 87.25(11) . . ?
O9 Mg2 O17 88.55(11) . . ?
O5 Mg2 O17 86.30(12) . . ?
O15 Mg2 O17 93.71(12) 2_565 . ?
O18 Mg2 O17 174.23(11) . . ?
O2 Mg2 S6B 75.12(16) . . ?
O9 Mg2 S6B 108.68(16) . . ?
O5 Mg2 S6B 114.93(16) . . ?
O15 Mg2 S6B 64.93(16) 2_565 . ?
O18 Mg2 S6B 35.05(15) . . ?
O17 Mg2 S6B 150.72(16) . . ?
O2 Mg2 S5 106.04(9) . . ?
O9 Mg2 S5 70.08(9) . . ?
O5 Mg2 S5 67.75(10) . . ?
O15 Mg2 S5 112.40(11) 2_565 . ?
O18 Mg2 S5 146.24(9) . . ?
O17 Mg2 S5 28.02(7) . . ?
S6B Mg2 S5 177.25(13) . . ?
O11 Mg3 O6 87.09(13) 1_655 . ?
O11 Mg3 O10 174.62(14) 1_655 . ?
O6 Mg3 O10 93.11(13) . . ?
O11 Mg3 O13 92.62(13) 1_655 . ?
O6 Mg3 O13 179.32(14) . . ?
O10 Mg3 O13 87.23(12) . . ?
O11 Mg3 O19 89.73(12) 1_655 . ?
O6 Mg3 O19 91.99(12) . . ?
O10 Mg3 O19 95.63(12) . . ?
O13 Mg3 O19 87.39(11) . . ?
O11 Mg3 O18 85.97(12) 1_655 . ?
O6 Mg3 O18 91.40(12) . . ?
O10 Mg3 O18 88.65(12) . . ?
O13 Mg3 O18 89.20(12) . . ?
O19 Mg3 O18 174.39(12) . . ?
O11 Mg3 S7B 118.8(3) 1_655 . ?
O6 Mg3 S7B 73.0(3) . . ?
O10 Mg3 S7B 66.3(2) . . ?
O13 Mg3 S7B 106.6(3) . . ?
O19 Mg3 S7B 36.6(2) . . ?
O18 Mg3 S7B 149.0(2) . . ?
O11 Mg3 S6 70.28(10) 1_655 . ?
O6 Mg3 S6 113.90(10) . . ?
O10 Mg3 S6 104.81(10) . . ?
O13 Mg3 S6 66.56(10) . . ?
O19 Mg3 S6 145.50(9) . . ?
O18 Mg3 S6 29.05(8) . . ?
S7B Mg3 S6 169.7(3) . . ?
O8 Mg4 O14 174.69(13) 2_666 . ?
O8 Mg4 O12 86.72(12) 2_666 1_655 ?
O14 Mg4 O12 94.19(12) . 1_655 ?
O8 Mg4 O3 93.42(12) 2_666 1_465 ?
O14 Mg4 O3 85.72(11) . 1_465 ?
O12 Mg4 O3 179.34(16) 1_655 1_465 ?
O8 Mg4 O20 87.01(11) 2_666 . ?
O14 Mg4 O20 98.22(12) . . ?
O12 Mg4 O20 89.47(13) 1_655 . ?
O3 Mg4 O20 89.89(12) 1_465 . ?
O8 Mg4 O19 87.12(11) 2_666 . ?
O14 Mg4 O19 87.60(11) . . ?
O12 Mg4 O19 93.43(13) 1_655 . ?
O3 Mg4 O19 87.21(12) 1_465 . ?
O20 Mg4 O19 173.29(11) . . ?
O8 Mg4 S8B 107.5(2) 2_666 . ?
O14 Mg4 S8B 77.5(2) . . ?
O12 Mg4 S8B 62.86(19) 1_655 . ?
O3 Mg4 S8B 116.49(19) 1_465 . ?
O20 Mg4 S8B 35.55(18) . . ?
O19 Mg4 S8B 150.4(2) . . ?
O8 Mg4 S7 69.06(9) 2_666 . ?
O14 Mg4 S7 105.82(9) . . ?
O12 Mg4 S7 112.66(11) 1_655 . ?
O3 Mg4 S7 67.98(10) 1_465 . ?
O20 Mg4 S7 145.45(9) . . ?
O19 Mg4 S7 28.15(7) . . ?
S8B Mg4 S7 174.88(16) . . ?
C5 S1 C2 91.76(18) . . ?
C17 S2 C14 91.86(17) . . ?
C11 S3 C8 91.95(17) . . ?
C23 S4 C20 91.67(17) . . ?
O17 S5 C25 103.9(4) . . ?
O17 S5 C26 104.6(4) . . ?
C25 S5 C26 102.0(7) . . ?
O17 S5 Mg2 41.91(11) . . ?
C25 S5 Mg2 125.6(5) . . ?
C26 S5 Mg2 123.9(4) . . ?
O17 S5B C25B 110(4) . . ?
O17 S5B C26B 92(2) . . ?
C25B S5B C26B 103(5) . . ?
O17 S5B Mg1 56.1(3) . . ?
C25B S5B Mg1 126(4) . . ?
C26B S5B Mg1 128(3) . . ?
S5B C25B H25D 109.5 . . ?
S5B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
S5B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
S5B C26B H26D 109.5 . . ?
S5B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
S5B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
O18 S6 C28 105.8(4) . . ?
O18 S6 C27 104.9(5) . . ?
C28 S6 C27 94.8(7) . . ?
O18 S6 Mg3 44.26(12) . . ?
C28 S6 Mg3 119.8(4) . . ?
C27 S6 Mg3 136.8(5) . . ?
O18 S6B C27B 94.0(9) . . ?
O18 S6B C28B 96.2(8) . . ?
C27B S6B C28B 133.3(16) . . ?
O18 S6B Mg2 50.3(2) . . ?
C27B S6B Mg2 109.1(11) . . ?
C28B S6B Mg2 112.4(10) . . ?
S6B C27B H27D 109.5 . . ?
S6B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
S6B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
S6B C28B H28D 109.5 . . ?
S6B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
S6B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
O19 S7 C30 103.9(3) . . ?
O19 S7 C29 104.8(4) . . ?
C30 S7 C29 102.3(5) . . ?
O19 S7 Mg4 42.14(11) . . ?
C30 S7 Mg4 121.5(3) . . ?
C29 S7 Mg4 128.0(4) . . ?
O19 S7B C30B 119.6(18) . . ?
O19 S7B C29B 94.7(16) . . ?
C30B S7B C29B 109(3) . . ?
O19 S7B Mg3 55.2(3) . . ?
C30B S7B Mg3 129(2) . . ?
C29B S7B Mg3 121.5(18) . . ?
S7B C29B H29D 109.5 . . ?
S7B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
S7B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
S7B C30B H30D 109.5 . . ?
S7B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
S7B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
O20 S8 C32 106.2(4) . . ?
O20 S8 C31 104.9(4) . . ?
C32 S8 C31 95.6(7) . . ?
O20 S8 Mg1 43.70(12) . 1_565 ?
C32 S8 Mg1 115.9(4) . 1_565 ?
C31 S8 Mg1 139.2(4) . 1_565 ?
O20 S8B C32B 95.5(10) . . ?
O20 S8B C31B 91.9(10) . . ?
C32B S8B C31B 131.5(19) . . ?
O20 S8B Mg4 50.8(2) . . ?
C32B S8B Mg4 114.8(10) . . ?
C31B S8B Mg4 106.8(12) . . ?
S8B C31B H31D 109.5 . . ?
S8B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
S8B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
S8B C32B H32D 109.5 . . ?
S8B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
S8B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C1 O1 Mg1 129.6(2) . . ?
C1 O2 Mg2 136.6(3) . . ?
C6 O3 Mg4 131.5(2) . 1_645 ?
C6 O4 Mg1 135.9(3) . 1_655 ?
C7 O5 Mg2 133.9(2) . . ?
C7 O6 Mg3 136.2(3) . . ?
C12 O7 Mg1 127.5(2) . 2_656 ?
C12 O8 Mg4 136.8(3) . 2_666 ?
C13 O9 Mg2 134.8(3) . . ?
C13 O10 Mg3 130.0(2) . . ?
C18 O11 Mg3 139.5(3) . 1_455 ?
C18 O12 Mg4 128.7(2) . 1_455 ?
C19 O13 Mg3 130.9(2) . . ?
C19 O14 Mg4 136.0(2) . . ?
C24 O15 Mg2 127.6(2) . 2_565 ?
C24 O16 Mg1 141.5(3) . 2_565 ?
S5 O17 S5B 48.9(4) . . ?
S5 O17 Mg2 110.07(15) . . ?
S5B O17 Mg2 158.7(4) . . ?
S5 O17 Mg1 135.53(17) . . ?
S5B O17 Mg1 87.0(4) . . ?
Mg2 O17 Mg1 114.27(12) . . ?
S6 O18 S6B 44.5(3) . . ?
S6 O18 Mg2 138.42(18) . . ?
S6B O18 Mg2 94.6(3) . . ?
S6 O18 Mg3 106.69(17) . . ?
S6B O18 Mg3 149.2(3) . . ?
Mg2 O18 Mg3 114.89(12) . . ?
S7 O19 S7B 47.6(5) . . ?
S7 O19 Mg4 109.70(15) . . ?
S7B O19 Mg4 157.2(5) . . ?
S7 O19 Mg3 135.58(17) . . ?
S7B O19 Mg3 88.3(5) . . ?
Mg4 O19 Mg3 114.56(12) . . ?
S8 O20 S8B 45.4(3) . . ?
S8 O20 Mg4 137.88(18) . . ?
S8B O20 Mg4 93.7(4) . . ?
S8 O20 Mg1 107.68(17) . 1_565 ?
S8B O20 Mg1 149.7(4) . 1_565 ?
Mg4 O20 Mg1 114.44(12) . 1_565 ?
O2 C1 O1 126.3(3) . . ?
O2 C1 C2 116.7(3) . . ?
O1 C1 C2 117.1(3) . . ?
C3 C2 C1 126.3(3) . . ?
C3 C2 S1 111.3(3) . . ?
C1 C2 S1 122.1(3) . . ?
C2 C3 C4 112.9(4) . . ?
C2 C3 H3A 123.6 . . ?
C4 C3 H3A 123.6 . . ?
C5 C4 C3 112.6(4) . . ?
C5 C4 H4A 123.7 . . ?
C3 C4 H4A 123.7 . . ?
C4 C5 C6 126.4(3) . . ?
C4 C5 S1 111.4(3) . . ?
C6 C5 S1 122.2(3) . . ?
O3 C6 O4 126.5(3) . . ?
O3 C6 C5 117.6(3) . . ?
O4 C6 C5 116.0(3) . . ?
O5 C7 O6 126.8(3) . . ?
O5 C7 C8 116.4(3) . . ?
O6 C7 C8 116.7(3) . . ?
C9 C8 C7 126.5(3) . . ?
C9 C8 S3 111.4(3) . . ?
C7 C8 S3 122.1(3) . . ?
C8 C9 C10 112.2(4) . . ?
C8 C9 H9A 123.9 . . ?
C10 C9 H9A 123.9 . . ?
C11 C10 C9 113.3(4) . . ?
C11 C10 H10A 123.4 . . ?
C9 C10 H10A 123.4 . . ?
C10 C11 C12 126.1(3) . . ?
C10 C11 S3 111.1(3) . . ?
C12 C11 S3 122.6(3) . . ?
O7 C12 O8 126.7(3) . . ?
O7 C12 C11 118.4(3) . . ?
O8 C12 C11 114.9(3) . . ?
O10 C13 O9 127.0(3) . . ?
O10 C13 C14 117.1(3) . . ?
O9 C13 C14 116.0(3) . . ?
C15 C14 C13 126.8(4) . . ?
C15 C14 S2 111.4(3) . . ?
C13 C14 S2 121.7(3) . . ?
C14 C15 C16 112.7(4) . . ?
C14 C15 H15A 123.7 . . ?
C16 C15 H15A 123.7 . . ?
C17 C16 C15 112.6(4) . . ?
C17 C16 H16A 123.7 . . ?
C15 C16 H16A 123.7 . . ?
C16 C17 C18 126.0(4) . . ?
C16 C17 S2 111.5(3) . . ?
C18 C17 S2 122.5(3) . . ?
O11 C18 O12 126.4(3) . . ?
O11 C18 C17 115.8(3) . . ?
O12 C18 C17 117.8(3) . . ?
O13 C19 O14 126.9(3) . . ?
O13 C19 C20 116.7(3) . . ?
O14 C19 C20 116.4(3) . . ?
C21 C20 C19 127.1(3) . . ?
C21 C20 S4 111.4(3) . . ?
C19 C20 S4 121.5(3) . . ?
C20 C21 C22 112.7(4) . . ?
C20 C21 H21A 123.6 . . ?
C22 C21 H21A 123.6 . . ?
C23 C22 C21 112.7(4) . . ?
C23 C22 H22A 123.7 . . ?
C21 C22 H22A 123.7 . . ?
C22 C23 C24 126.0(3) . . ?
C22 C23 S4 111.5(3) . . ?
C24 C23 S4 122.4(3) . . ?
O16 C24 O15 126.3(3) . . ?
O16 C24 C23 115.2(3) . . ?
O15 C24 C23 118.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        76.38
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.423
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.092


_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items 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_3
_database_code_depnum_ccdc_archive 'CCDC 1032295'
_audit_update_record             
;
2014-11-03 deposited with the CCDC.
2014-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C2 H8 N), C14 H7 Mg2 O10 S2, 1.5(C4 H9 N O), 0.5(H2 O)'
_chemical_formula_sum            'C22 H29.50 Mg2 N2.50 O12 S2'
_chemical_formula_weight         633.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n m c'
_symmetry_space_group_name_Hall  '-P 4ac 2a'

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

_cell_length_a                   22.23980(10)
_cell_length_b                   22.23980(10)
_cell_length_c                   12.30100(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6084.18(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11190
_cell_measurement_theta_min      2.7760
_cell_measurement_theta_max      73.7970

_exptl_crystal_description       quadrangular
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2648
_exptl_absorpt_coefficient_mu    2.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66828
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17000
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0126
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         73.79
_reflns_number_total             3179
_reflns_number_gt                3003
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2010'

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+3.9000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3179
_refine_ls_number_parameters     134
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.5000 0.5000 0.5000 0.01325(15) Uani 1 2 d S . .
Mg2 Mg 0.43905(2) 0.56095(2) 0.7500 0.01412(15) Uani 1 2 d S . .
S1 S 0.50433(2) 0.7500 0.64233(4) 0.02175(13) Uani 1 2 d S . .
S2 S 0.2500 0.56239(2) 0.59152(4) 0.01975(13) Uani 1 2 d S . .
O1 O 0.51189(5) 0.59171(4) 0.50830(8) 0.0232(2) Uani 1 1 d . . .
O2 O 0.49632(5) 0.62201(4) 0.68041(8) 0.0217(2) Uani 1 1 d . . .
O3 O 0.40747(4) 0.51181(5) 0.48678(8) 0.0202(2) Uani 1 1 d . . .
O4 O 0.37954(4) 0.57089(5) 0.62695(8) 0.0214(2) Uani 1 1 d . . .
O5 O 0.50849(4) 0.51059(4) 0.83454(8) 0.0160(2) Uani 1 1 d . . .
C1 C 0.50601(6) 0.63092(6) 0.58047(12) 0.0193(3) Uani 1 1 d . . .
C2 C 0.51023(7) 0.69467(6) 0.54616(12) 0.0241(3) Uani 1 1 d . . .
C3 C 0.51608(11) 0.71839(7) 0.44396(14) 0.0438(5) Uani 1 1 d . . .
H3A H 0.5197 0.6947 0.3800 0.053 Uiso 1 1 calc R . .
C4 C 0.36945(6) 0.54034(6) 0.54239(11) 0.0182(3) Uani 1 1 d . . .
C5 C 0.30555(6) 0.53642(7) 0.50675(11) 0.0207(3) Uani 1 1 d . . .
C6 C 0.28167(7) 0.50949(9) 0.41639(13) 0.0310(4) Uani 1 1 d . . .
H6A H 0.3053 0.4926 0.3598 0.037 Uiso 1 1 calc R . .
C7 C 0.51957(6) 0.48043(6) 0.7500 0.0165(4) Uani 1 2 d S . .
C8 C 0.56739(7) 0.43261(7) 0.7500 0.0288(5) Uani 1 2 d S . .
H8A H 0.5484 0.3928 0.7488 0.035 Uiso 0.50 1 calc PR . .
H8B H 0.5921 0.4365 0.8156 0.035 Uiso 0.50 1 calc PR . .
H8C H 0.5929 0.4373 0.6855 0.035 Uiso 0.50 1 calc PR . .


_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
Mg1 O5 2.0576(9) 16 ?
Mg1 O5 2.0576(9) 8_666 ?
Mg1 O1 2.0592(10) 9_666 ?
Mg1 O1 2.0593(10) . ?
Mg1 O3 2.0810(10) . ?
Mg1 O3 2.0810(10) 9_666 ?
Mg1 Mg2 3.6239(3) . ?
Mg1 Mg2 3.6239(3) 9_666 ?
Mg2 O4 2.0227(10) . ?
Mg2 O4 2.0227(10) 8_666 ?
Mg2 O2 2.0491(10) 8_666 ?
Mg2 O2 2.0491(10) . ?
Mg2 O5 2.1728(11) 8_666 ?
Mg2 O5 2.1729(11) . ?
Mg2 C7 2.533(2) . ?
Mg2 Mg1 3.6238(3) 8_666 ?
S1 C2 1.7120(15) 13_575 ?
S1 C2 1.7120(15) . ?
S2 C5 1.7167(14) 14_655 ?
S2 C5 1.7167(14) . ?
O1 C1 1.2513(18) . ?
O2 C1 1.2637(18) . ?
O3 C4 1.2591(17) . ?
O4 C4 1.2625(17) . ?
O5 C7 1.2617(14) . ?
O5 Mg1 2.0576(9) 8_666 ?
C1 C2 1.482(2) . ?
C2 C3 1.370(2) . ?
C3 C3 1.406(3) 13_575 ?
C3 H3A 0.9500 . ?
C4 C5 1.4897(19) . ?
C5 C6 1.370(2) . ?
C6 C6 1.409(3) 14_655 ?
C6 H6A 0.9500 . ?
C7 O5 1.2617(14) 8_666 ?
C7 C8 1.504(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
O5 Mg1 O5 180.0 16 8_666 ?
O5 Mg1 O1 93.24(4) 16 9_666 ?
O5 Mg1 O1 86.76(4) 8_666 9_666 ?
O5 Mg1 O1 86.76(4) 16 . ?
O5 Mg1 O1 93.24(4) 8_666 . ?
O1 Mg1 O1 180.00(6) 9_666 . ?
O5 Mg1 O3 91.39(4) 16 . ?
O5 Mg1 O3 88.61(4) 8_666 . ?
O1 Mg1 O3 89.66(4) 9_666 . ?
O1 Mg1 O3 90.33(4) . . ?
O5 Mg1 O3 88.61(4) 16 9_666 ?
O5 Mg1 O3 91.39(4) 8_666 9_666 ?
O1 Mg1 O3 90.34(4) 9_666 9_666 ?
O1 Mg1 O3 89.67(4) . 9_666 ?
O3 Mg1 O3 180.00(6) . 9_666 ?
O5 Mg1 Mg2 147.98(3) 16 . ?
O5 Mg1 Mg2 32.01(3) 8_666 . ?
O1 Mg1 Mg2 111.38(3) 9_666 . ?
O1 Mg1 Mg2 68.62(3) . . ?
O3 Mg1 Mg2 69.46(3) . . ?
O3 Mg1 Mg2 110.54(3) 9_666 . ?
O5 Mg1 Mg2 32.02(3) 16 9_666 ?
O5 Mg1 Mg2 147.99(3) 8_666 9_666 ?
O1 Mg1 Mg2 68.62(3) 9_666 9_666 ?
O1 Mg1 Mg2 111.38(3) . 9_666 ?
O3 Mg1 Mg2 110.54(3) . 9_666 ?
O3 Mg1 Mg2 69.46(3) 9_666 9_666 ?
Mg2 Mg1 Mg2 180.0 . 9_666 ?
O4 Mg2 O4 114.65(6) . 8_666 ?
O4 Mg2 O2 86.96(4) . 8_666 ?
O4 Mg2 O2 91.24(4) 8_666 8_666 ?
O4 Mg2 O2 91.24(4) . . ?
O4 Mg2 O2 86.96(4) 8_666 . ?
O2 Mg2 O2 176.67(7) 8_666 . ?
O4 Mg2 O5 93.25(4) . 8_666 ?
O4 Mg2 O5 151.58(4) 8_666 8_666 ?
O2 Mg2 O5 95.73(4) 8_666 8_666 ?
O2 Mg2 O5 87.17(4) . 8_666 ?
O4 Mg2 O5 151.58(4) . . ?
O4 Mg2 O5 93.26(4) 8_666 . ?
O2 Mg2 O5 87.17(4) 8_666 . ?
O2 Mg2 O5 95.72(4) . . ?
O5 Mg2 O5 59.75(5) 8_666 . ?
O4 Mg2 C7 122.67(3) . . ?
O4 Mg2 C7 122.68(3) 8_666 . ?
O2 Mg2 C7 91.67(3) 8_666 . ?
O2 Mg2 C7 91.66(3) . . ?
O5 Mg2 C7 29.87(3) 8_666 . ?
O5 Mg2 C7 29.87(3) . . ?
O4 Mg2 Mg1 157.02(3) . 8_666 ?
O4 Mg2 Mg1 69.55(3) 8_666 8_666 ?
O2 Mg2 Mg1 70.18(3) 8_666 8_666 ?
O2 Mg2 Mg1 111.71(3) . 8_666 ?
O5 Mg2 Mg1 86.99(3) 8_666 8_666 ?
O5 Mg2 Mg1 30.13(2) . 8_666 ?
C7 Mg2 Mg1 58.061(8) . 8_666 ?
O4 Mg2 Mg1 69.55(3) . . ?
O4 Mg2 Mg1 157.02(3) 8_666 . ?
O2 Mg2 Mg1 111.71(3) 8_666 . ?
O2 Mg2 Mg1 70.17(3) . . ?
O5 Mg2 Mg1 30.13(2) 8_666 . ?
O5 Mg2 Mg1 86.99(3) . . ?
C7 Mg2 Mg1 58.061(8) . . ?
Mg1 Mg2 Mg1 116.122(16) 8_666 . ?
C2 S1 C2 91.91(10) 13_575 . ?
C5 S2 C5 92.05(10) 14_655 . ?
C1 O1 Mg1 135.40(10) . . ?
C1 O2 Mg2 128.05(9) . . ?
C4 O3 Mg1 133.25(9) . . ?
C4 O4 Mg2 132.38(9) . . ?
C7 O5 Mg1 140.57(9) . 8_666 ?
C7 O5 Mg2 91.05(9) . . ?
Mg1 O5 Mg2 117.85(4) 8_666 . ?
O1 C1 O2 126.77(13) . . ?
O1 C1 C2 117.25(13) . . ?
O2 C1 C2 115.97(12) . . ?
C3 C2 C1 129.49(14) . . ?
C3 C2 S1 111.38(12) . . ?
C1 C2 S1 119.07(11) . . ?
C2 C3 C3 112.66(9) . 13_575 ?
C2 C3 H3A 123.7 . . ?
C3 C3 H3A 123.7 13_575 . ?
O3 C4 O4 126.83(13) . . ?
O3 C4 C5 116.82(12) . . ?
O4 C4 C5 116.33(12) . . ?
C6 C5 C4 129.37(13) . . ?
C6 C5 S2 111.15(11) . . ?
C4 C5 S2 119.21(10) . . ?
C5 C6 C6 112.82(9) . 14_655 ?
C5 C6 H6A 123.6 . . ?
C6 C6 H6A 123.6 14_655 . ?
O5 C7 O5 118.14(17) . 8_666 ?
O5 C7 C8 120.93(9) . . ?
O5 C7 C8 120.93(9) 8_666 . ?
O5 C7 Mg2 59.07(9) . . ?
O5 C7 Mg2 59.07(9) 8_666 . ?
C8 C7 Mg2 180.00(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?


_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        73.79
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.050



# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.250 -0.025 935 303 ' '
2 0.250 0.750 0.030 628 185 ' '
3 0.750 0.750 -0.005 935 303 ' '
4 0.750 0.250 -0.059 628 185 ' '
_platon_squeeze_details          ?
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items 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_4
_database_code_depnum_ccdc_archive 'CCDC 1032296'
_audit_update_record             
;
2014-11-03 deposited with the CCDC.
2014-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H27 Mg2 N2 O13 S2, C3 H7 N O'
_chemical_formula_sum            'C23 H34 Mg2 N3 O14 S2'
_chemical_formula_weight         689.27

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C m'
_symmetry_space_group_name_Hall  'C -2y'

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

_cell_length_a                   12.9363(6)
_cell_length_b                   15.8580(8)
_cell_length_c                   9.0474(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.978(10)
_cell_angle_gamma                90.00
_cell_volume                     1591.28(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1400
_cell_measurement_theta_min      2.5636
_cell_measurement_theta_max      28.8592

_exptl_crystal_description       square
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             722
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89157
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'

_exptl_special_details           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3600
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         26.37
_reflns_number_total             2569
_reflns_number_gt                2338
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2010'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0629P)²+0.8775P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(12)
_refine_ls_number_reflns         2569
_refine_ls_number_parameters     269
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.43960(15) 0.5000 0.2255(2) 0.0196(3) Uani 1 2 d S . .
Mg2 Mg 0.32168(16) 0.5000 0.5151(2) 0.0255(4) Uani 1 2 d S . .
S1 S 0.59797(10) 0.26382(7) 0.80571(13) 0.0377(3) Uani 1 1 d . . .
O1 O 0.4459(3) 0.40537(19) 0.5877(4) 0.0390(7) Uani 1 1 d . . .
O2 O 0.5237(3) 0.40941(18) 0.4146(4) 0.0345(7) Uani 1 1 d . . .
O3 O 0.7060(3) 0.1355(2) 1.0737(5) 0.0571(10) Uani 1 1 d . . .
O4 O 0.8511(2) 0.09235(16) 1.0265(3) 0.0266(6) Uani 1 1 d . . .
O5 O 0.2896(3) 0.5000 0.2614(4) 0.0243(8) Uani 1 2 d S . .
H5 H 0.2504 0.4562 0.2176 0.036 Uiso 1 1 d R . .
O6 O 0.3371(4) 0.5000 0.7534(6) 0.0454(11) Uani 1 2 d S . .
H6 H 0.3406 0.4563 0.8066 0.068 Uiso 1 1 d R . .
O7 O 0.5840(3) 0.5000 0.1904(5) 0.0334(9) Uani 1 2 d SD . .
O8 O 0.1878(3) 0.5900(3) 0.4309(5) 0.0719(13) Uani 1 1 d D . .
C1 C 0.5194(4) 0.3832(2) 0.5422(5) 0.0293(9) Uani 1 1 d . . .
C2 C 0.6097(4) 0.3170(2) 0.6491(5) 0.0307(9) Uani 1 1 d . . .
C3 C 0.7066(4) 0.2892(3) 0.6413(5) 0.0348(10) Uani 1 1 d . . .
H3A H 0.7274 0.3104 0.5643 0.042 Uiso 1 1 calc R . .
C4 C 0.7719(4) 0.2251(3) 0.7618(5) 0.0324(9) Uani 1 1 d . . .
H4A H 0.8407 0.1999 0.7736 0.039 Uiso 1 1 calc R . .
C5 C 0.7235(4) 0.2044(2) 0.8580(5) 0.0297(9) Uani 1 1 d . . .
C6 C 0.7639(4) 0.1390(3) 0.9973(5) 0.0297(8) Uani 1 1 d . . .
C7 C 0.6143(14) 0.5465(7) 0.0984(19) 0.094(4) Uani 0.50 1 d PDU . .
H7A H 0.6746 0.5860 0.1743 0.113 Uiso 0.50 1 d PR . .
H7B H 0.5440 0.5779 0.0181 0.113 Uiso 0.50 1 d PR . .
C8 C 0.6630(10) 0.5000 -0.0051(17) 0.099(3) Uani 1 2 d SDU . .
H8A H 0.6821 0.5385 -0.0695 0.149 Uiso 0.50 1 d PR . .
H8B H 0.7341 0.4694 0.0751 0.149 Uiso 0.50 1 d PR . .
H8C H 0.6022 0.4612 -0.0827 0.149 Uiso 0.50 1 d PR . .
O9 O 0.8030(6) 0.5252(5) 0.4665(9) 0.072(3) Uani 0.50 1 d PDU . .
N2 N 0.9117(5) 0.5000 0.7483(8) 0.0670(17) Uani 1 2 d SDU . .
C12 C 0.8095(6) 0.5000 0.6017(9) 0.065(2) Uani 1 2 d SDU . .
H12A H 0.7379 0.4801 0.5972 0.078 Uiso 0.50 1 d PR . .
C13 C 1.0226(6) 0.4806(10) 0.7486(15) 0.096(4) Uani 0.50 1 d PDU . .
H13A H 1.0036 0.4625 0.6360 0.144 Uiso 0.50 1 d PR . .
H13B H 1.0672 0.5324 0.7774 0.144 Uiso 0.50 1 d PR . .
H13C H 1.0702 0.4381 0.8317 0.144 Uiso 0.50 1 d PR . .
C14 C 0.9202(10) 0.5301(9) 0.9053(11) 0.088(4) Uani 0.50 1 d PDU . .
H14A H 0.8408 0.5362 0.8875 0.132 Uiso 0.50 1 d PR . .
H14B H 0.9644 0.4891 0.9939 0.132 Uiso 0.50 1 d PR . .
H14C H 0.9614 0.5833 0.9396 0.132 Uiso 0.50 1 d PR . .
N1 N 0.0170(6) 0.6691(5) 0.3062(10) 0.054(2) Uani 0.659(9) 1 d PDU A 1
C9 C 0.0934(6) 0.6116(5) 0.4043(9) 0.057(2) Uani 0.659(9) 1 d PDU A 1
H9A H 0.0671 0.5811 0.4667 0.068 Uiso 0.659(9) 1 calc PR A 1
C10 C -0.0985(7) 0.6784(8) 0.2984(15) 0.088(3) Uani 0.659(9) 1 d PDU A 1
H10A H -0.1046 0.6364 0.3700 0.132 Uiso 0.659(9) 1 calc PR A 1
H10B H -0.1634 0.6713 0.1815 0.132 Uiso 0.659(9) 1 calc PR A 1
H10C H -0.1032 0.7335 0.3385 0.132 Uiso 0.659(9) 1 calc PR A 1
C11 C 0.0426(9) 0.7265(6) 0.2044(13) 0.070(3) Uani 0.659(9) 1 d PDU A 1
H11A H 0.0535 0.7825 0.2506 0.104 Uiso 0.659(9) 1 calc PR A 1
H11B H -0.0235 0.7262 0.0872 0.104 Uiso 0.659(9) 1 calc PR A 1
H11C H 0.1148 0.7089 0.2078 0.104 Uiso 0.659(9) 1 calc PR A 1
N1A N 0.0626(11) 0.6880(8) 0.2769(18) 0.053(3) Uani 0.341(9) 1 d PDU A 2
C9A C 0.1675(11) 0.6510(7) 0.3577(15) 0.049(3) Uani 0.341(9) 1 d PDU A 2
H9AA H 0.2307 0.6772 0.3546 0.059 Uiso 0.341(9) 1 calc PR A 2
C10A C -0.0383(13) 0.6568(14) 0.287(3) 0.074(5) Uani 0.341(9) 1 d PDU A 2
H10D H -0.0647 0.6040 0.2270 0.111 Uiso 0.341(9) 1 calc PR A 2
H10E H -0.1032 0.6969 0.2348 0.111 Uiso 0.341(9) 1 calc PR A 2
H10F H -0.0144 0.6489 0.4055 0.111 Uiso 0.341(9) 1 calc PR A 2
C11A C 0.0503(18) 0.7671(10) 0.185(3) 0.080(5) Uani 0.341(9) 1 d PDU A 2
H11D H 0.1245 0.7792 0.1890 0.121 Uiso 0.341(9) 1 calc PR A 2
H11E H 0.0322 0.8123 0.2387 0.121 Uiso 0.341(9) 1 calc PR A 2
H11F H -0.0137 0.7618 0.0671 0.121 Uiso 0.341(9) 1 calc PR A 2


_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
Mg1 O7 2.050(4) . ?
Mg1 O2 2.063(3) 2_565 ?
Mg1 O2 2.063(3) . ?
Mg1 O5 2.126(4) . ?
Mg1 O4 2.139(3) 4_454 ?
Mg1 O4 2.139(3) 3_454 ?
Mg1 Mg2 3.647(3) . ?
Mg2 O1 2.044(3) 2_565 ?
Mg2 O1 2.044(3) . ?
Mg2 O6 2.061(4) . ?
Mg2 O8 2.064(4) . ?
Mg2 O8 2.064(4) 2_565 ?
Mg2 O5 2.111(4) . ?
S1 C5 1.720(4) . ?
S1 C2 1.721(4) . ?
O1 C1 1.264(5) . ?
O2 C1 1.256(5) . ?
O3 C6 1.254(5) . ?
O4 C6 1.258(5) . ?
O4 Mg1 2.139(3) 3_546 ?
O5 H5 0.8308 . ?
O6 H6 0.8318 . ?
O7 C7 1.314(9) . ?
O7 C7 1.314(9) 2_565 ?
O8 C9A 1.124(9) . ?
O8 C9 1.168(7) . ?
C1 C2 1.497(5) . ?
C2 C3 1.364(6) . ?
C3 C4 1.410(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.348(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.503(5) . ?
C7 C7 1.48(2) 2_565 ?
C7 C8 1.557(9) . ?
C7 H7A 0.9598 . ?
C7 H7B 0.9600 . ?
C8 C7 1.557(9) 2_565 ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
O9 O9 0.799(16) 2_565 ?
O9 C12 1.247(8) . ?
N2 C12 1.305(7) . ?
N2 C14 1.448(8) 2_565 ?
N2 C14 1.448(8) . ?
N2 C13 1.466(8) 2_565 ?
N2 C13 1.466(8) . ?
C12 O9 1.247(8) 2_565 ?
C12 H12A 0.9600 . ?
C13 C13 0.62(3) 2_565 ?
C13 H13A 0.9601 . ?
C13 H13B 0.9599 . ?
C13 H13C 0.9600 . ?
C14 C14 0.95(3) 2_565 ?
C14 H14A 0.9600 . ?
C14 H14B 0.9601 . ?
C14 H14C 0.9599 . ?
N1 C9 1.301(7) . ?
N1 C11 1.450(8) . ?
N1 C10 1.467(8) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
N1A C9A 1.303(9) . ?
N1A C10A 1.442(9) . ?
N1A C11A 1.468(9) . ?
C9A H9AA 0.9300 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?

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
O7 Mg1 O2 89.70(12) . 2_565 ?
O7 Mg1 O2 89.70(12) . . ?
O2 Mg1 O2 88.24(18) 2_565 . ?
O7 Mg1 O5 179.89(17) . . ?
O2 Mg1 O5 90.38(12) 2_565 . ?
O2 Mg1 O5 90.38(12) . . ?
O7 Mg1 O4 90.31(12) . 4_454 ?
O2 Mg1 O4 179.08(14) 2_565 4_454 ?
O2 Mg1 O4 92.67(10) . 4_454 ?
O5 Mg1 O4 89.61(11) . 4_454 ?
O7 Mg1 O4 90.31(12) . 3_454 ?
O2 Mg1 O4 92.67(10) 2_565 3_454 ?
O2 Mg1 O4 179.08(14) . 3_454 ?
O5 Mg1 O4 89.61(11) . 3_454 ?
O4 Mg1 O4 86.41(15) 4_454 3_454 ?
O7 Mg1 Mg2 149.62(13) . . ?
O2 Mg1 Mg2 69.00(9) 2_565 . ?
O2 Mg1 Mg2 69.00(9) . . ?
O5 Mg1 Mg2 30.48(10) . . ?
O4 Mg1 Mg2 111.34(9) 4_454 . ?
O4 Mg1 Mg2 111.34(9) 3_454 . ?
O1 Mg2 O1 94.4(2) 2_565 . ?
O1 Mg2 O6 91.56(14) 2_565 . ?
O1 Mg2 O6 91.56(14) . . ?
O1 Mg2 O8 89.00(15) 2_565 . ?
O1 Mg2 O8 176.25(18) . . ?
O6 Mg2 O8 89.82(17) . . ?
O1 Mg2 O8 176.25(18) 2_565 2_565 ?
O1 Mg2 O8 89.00(15) . 2_565 ?
O6 Mg2 O8 89.82(17) . 2_565 ?
O8 Mg2 O8 87.5(3) . 2_565 ?
O1 Mg2 O5 91.81(12) 2_565 . ?
O1 Mg2 O5 91.81(12) . . ?
O6 Mg2 O5 175.0(2) . . ?
O8 Mg2 O5 86.59(15) . . ?
O8 Mg2 O5 86.59(15) 2_565 . ?
O1 Mg2 Mg1 71.37(10) 2_565 . ?
O1 Mg2 Mg1 71.37(10) . . ?
O6 Mg2 Mg1 154.24(16) . . ?
O8 Mg2 Mg1 108.46(14) . . ?
O8 Mg2 Mg1 108.46(14) 2_565 . ?
O5 Mg2 Mg1 30.73(10) . . ?
C5 S1 C2 91.4(2) . . ?
C1 O1 Mg2 134.3(3) . . ?
C1 O2 Mg1 137.6(3) . . ?
C6 O4 Mg1 127.8(3) . 3_546 ?
Mg2 O5 Mg1 118.79(18) . . ?
Mg2 O5 H5 104.5 . . ?
Mg1 O5 H5 107.9 . . ?
Mg2 O6 H6 123.6 . . ?
C7 O7 C7 68.3(10) . 2_565 ?
C7 O7 Mg1 133.7(6) . . ?
C7 O7 Mg1 133.7(6) 2_565 . ?
C9A O8 C9 74.0(8) . . ?
C9A O8 Mg2 135.2(7) . . ?
C9 O8 Mg2 150.3(5) . . ?
O2 C1 O1 127.2(4) . . ?
O2 C1 C2 115.9(4) . . ?
O1 C1 C2 116.9(4) . . ?
C3 C2 C1 128.7(4) . . ?
C3 C2 S1 110.9(3) . . ?
C1 C2 S1 120.3(3) . . ?
C2 C3 C4 113.2(4) . . ?
C2 C3 H3A 123.4 . . ?
C4 C3 H3A 123.4 . . ?
C5 C4 C3 112.5(4) . . ?
C5 C4 H4A 123.8 . . ?
C3 C4 H4A 123.8 . . ?
C4 C5 C6 129.3(4) . . ?
C4 C5 S1 112.0(3) . . ?
C6 C5 S1 118.7(3) . . ?
O3 C6 O4 125.7(3) . . ?
O3 C6 C5 116.4(4) . . ?
O4 C6 C5 117.9(4) . . ?
O7 C7 C7 55.8(5) . 2_565 ?
O7 C7 C8 117.4(9) . . ?
C7 C7 C8 61.7(4) 2_565 . ?
O7 C7 H7A 108.1 . . ?
C7 C7 H7A 130.7 2_565 . ?
C8 C7 H7A 107.9 . . ?
O7 C7 H7B 107.2 . . ?
C7 C7 H7B 121.2 2_565 . ?
C8 C7 H7B 108.0 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 C7 56.6(9) 2_565 . ?
C7 C8 H8A 167.6 2_565 . ?
C7 C8 H8A 112.0 . . ?
C7 C8 H8B 80.4 2_565 . ?
C7 C8 H8B 108.2 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 72.8 2_565 . ?
C7 C8 H8C 108.2 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O9 O9 C12 71.3(4) 2_565 . ?
C12 N2 C14 121.6(6) . 2_565 ?
C12 N2 C14 121.6(6) . . ?
C14 N2 C14 38.5(11) 2_565 . ?
C12 N2 C13 118.7(6) . 2_565 ?
C14 N2 C13 119.2(7) 2_565 2_565 ?
C14 N2 C13 110.4(7) . 2_565 ?
C12 N2 C13 118.7(6) . . ?
C14 N2 C13 110.4(7) 2_565 . ?
C14 N2 C13 119.2(7) . . ?
C13 N2 C13 24.3(13) 2_565 . ?
O9 C12 O9 37.4(8) . 2_565 ?
O9 C12 N2 121.3(6) . . ?
O9 C12 N2 121.3(6) 2_565 . ?
O9 C12 H12A 119.2 . . ?
O9 C12 H12A 106.1 2_565 . ?
N2 C12 H12A 119.6 . . ?
C13 C13 N2 77.9(6) 2_565 . ?
C13 C13 H13A 107.3 2_565 . ?
N2 C13 H13A 110.2 . . ?
C13 C13 H13B 31.1 2_565 . ?
N2 C13 H13B 105.7 . . ?
H13A C13 H13B 109.5 . . ?
C13 C13 H13C 134.5 2_565 . ?
N2 C13 H13C 112.4 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C14 N2 70.7(6) 2_565 . ?
C14 C14 H14A 95.7 2_565 . ?
N2 C14 H14A 109.5 . . ?
C14 C14 H14B 47.3 2_565 . ?
N2 C14 H14B 107.9 . . ?
H14A C14 H14B 109.5 . . ?
C14 C14 H14C 151.5 2_565 . ?
N2 C14 H14C 110.9 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 N1 C11 122.1(7) . . ?
C9 N1 C10 120.0(7) . . ?
C11 N1 C10 117.9(7) . . ?
O8 C9 N1 133.8(7) . . ?
O8 C9 H9A 113.1 . . ?
N1 C9 H9A 113.1 . . ?
C9A N1A C10A 121.7(8) . . ?
C9A N1A C11A 118.7(8) . . ?
C10A N1A C11A 119.4(9) . . ?
O8 C9A N1A 125.3(10) . . ?
O8 C9A H9AA 117.3 . . ?
N1A C9A H9AA 117.3 . . ?
N1A C10A H10D 109.5 . . ?
N1A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
N1A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N1A C11A H11D 109.5 . . ?
N1A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
N1A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O3 0.83 1.84 2.604(3) 153.2 4_454
O6 H6 O4 0.83 2.07 2.797(4) 145.4 4_455

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.057


_chemical_properties_physical    Moisture-sensitive
