#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:29:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180508 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/77/7217782.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7217782
loop_
_publ_author_name
'Wu, Cheng-You'
'Raja, Duraisamy Senthil'
'Yang, Chun-Chuen'
'Yeh, Chun-Ting'
'Chen, Yu-Ru'
'Li, Chen-Yu'
'Ko, Bao-Tsan'
'Lin, Chia-Her'
_publ_section_title
;
 Evaluation of structural transformation in 2D metal--organic frameworks
 based on a 4,4′-sulfonyldibenzoate linker: microwave-assisted
 solvothermal synthesis, characterization and applications
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              9308
_journal_paper_doi               10.1039/C4CE01201A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C60 H74 Mg6 O43 S4'
_chemical_formula_weight         1757.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.445(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   28.1637(9)
_cell_length_b                   6.4411(2)
_cell_length_c                   24.8679(8)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.2676
_cell_measurement_theta_min      2.4025
_cell_volume                     4073.6(2)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            45162
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.9624
_exptl_absorpt_correction_T_min  0.9455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         10210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0688P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1672
_reflns_number_gt                5338
_reflns_number_total             10210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01201a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;Adding full bibliography for 7217780--7217784.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7217782
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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
S1 S 0.42411(3) 0.42022(14) 0.39919(3) 0.0330(2) Uani 1 1 d .
S2 S 1.09333(3) 0.34684(14) 0.62768(3) 0.0331(2) Uani 1 1 d .
Mg1 Mg 0.77774(3) -0.12110(15) 0.43822(4) 0.0205(2) Uani 1 1 d .
Mg2 Mg 0.75701(3) 0.37763(14) 0.48502(4) 0.0183(2) Uani 1 1 d .
Mg3 Mg 0.73607(3) -0.12183(15) 0.53295(4) 0.0214(2) Uani 1 1 d .
O1 O 0.77832(7) 0.0727(3) 0.50411(8) 0.0193(4) Uani 1 1 d .
H1 H 0.8080 0.1001 0.5327 0.023 Uiso 1 1 d R
O2 O 0.73521(7) -0.3162(3) 0.46690(8) 0.0200(4) Uani 1 1 d .
H2 H 0.7011 -0.3366 0.4420 0.024 Uiso 1 1 d R
O3 O 0.77491(8) -0.3294(3) 0.37116(8) 0.0302(5) Uani 1 1 d .
H3B H 0.8060 -0.3574 0.3759 0.045 Uiso 1 1 d R
H3C H 0.7594 -0.4403 0.3733 0.045 Uiso 1 1 d R
O4 O 0.85126(7) -0.2411(3) 0.49582(9) 0.0287(5) Uani 1 1 d .
O5 O 0.70953(8) 0.0034(3) 0.37211(9) 0.0291(5) Uani 1 1 d .
O6 O 0.82269(8) 0.0845(3) 0.41144(10) 0.0370(6) Uani 1 1 d .
H6B H 0.8516 0.0274 0.4170 0.056 Uiso 1 1 d R
H6C H 0.8286 0.1956 0.4317 0.056 Uiso 1 1 d R
O7 O 0.79085(7) 0.4133(3) 0.57837(8) 0.0281(5) Uani 1 1 d .
O8 O 0.83192(7) 0.4206(3) 0.48873(8) 0.0261(5) Uani 1 1 d .
O9 O 0.72324(7) 0.3400(3) 0.39288(8) 0.0282(5) Uani 1 1 d .
O10 O 0.68278(7) 0.3374(3) 0.48434(9) 0.0289(5) Uani 1 1 d .
O11 O 0.80514(8) -0.2487(3) 0.59780(9) 0.0302(5) Uani 1 1 d .
O12 O 0.66260(7) 0.0009(3) 0.47927(10) 0.0327(5) Uani 1 1 d .
O13 O 0.69354(8) -0.3344(3) 0.55992(9) 0.0344(5) Uani 1 1 d .
H13B H 0.6644 -0.2807 0.5552 0.052 Uiso 1 1 d R
H13C H 0.6879 -0.4442 0.5391 0.052 Uiso 1 1 d R
O14 O 0.74205(9) 0.0845(3) 0.60195(9) 0.0371(6) Uani 1 1 d .
H14A H 0.7695 0.1595 0.6157 0.056 Uiso 1 1 d R
O15 O 0.42114(8) 0.6411(4) 0.40289(10) 0.0469(7) Uani 1 1 d .
O16 O 0.40429(8) 0.2906(4) 0.43209(9) 0.0466(7) Uani 1 1 d .
O17 O 1.09685(8) 0.1245(4) 0.62387(10) 0.0470(7) Uani 1 1 d .
O18 O 1.12041(8) 0.4771(4) 0.60281(9) 0.0445(7) Uani 1 1 d .
C1 C 0.65081(10) 0.1896(5) 0.47380(12) 0.0244(7) Uani 1 1 d .
C1S C 0.70737(18) 0.1159(7) 0.6283(2) 0.0737(13) Uani 1 1 d .
H1SA H 0.6981 -0.0189 0.6384 0.088 Uiso 1 1 calc R
H1SB H 0.6754 0.1776 0.5987 0.088 Uiso 1 1 calc R
C2 C 0.59389(10) 0.2453(5) 0.45395(12) 0.0255(7) Uani 1 1 d .
C2S C 0.72572(19) 0.2432(9) 0.6807(2) 0.0948(17) Uani 1 1 d .
H2SA H 0.6989 0.2529 0.6947 0.142 Uiso 1 1 calc R
H2SB H 0.7338 0.3795 0.6714 0.142 Uiso 1 1 calc R
H2SC H 0.7568 0.1824 0.7111 0.142 Uiso 1 1 calc R
C3 C 0.55886(11) 0.1000(5) 0.45668(14) 0.0329(8) Uani 1 1 d .
H3A H 0.5704 -0.0340 0.4697 0.040 Uiso 1 1 calc R
C4 C 0.50685(11) 0.1521(5) 0.44021(14) 0.0352(8) Uani 1 1 d .
H4A H 0.4834 0.0548 0.4425 0.042 Uiso 1 1 calc R
C5 C 0.49045(10) 0.3498(5) 0.42051(12) 0.0275(7) Uani 1 1 d .
C6 C 0.52445(12) 0.4973(5) 0.41739(15) 0.0399(9) Uani 1 1 d .
H6A H 0.5127 0.6309 0.4042 0.048 Uiso 1 1 calc R
C7 C 0.57652(12) 0.4436(5) 0.43421(15) 0.0385(9) Uani 1 1 d .
H7A H 0.5999 0.5417 0.4322 0.046 Uiso 1 1 calc R
C8 C 0.39055(10) 0.3473(5) 0.32322(12) 0.0277(7) Uani 1 1 d .
C9 C 0.37327(12) 0.1469(5) 0.30861(13) 0.0358(8) Uani 1 1 d .
H9A H 0.3808 0.0469 0.3381 0.043 Uiso 1 1 calc R
C10 C 0.65539(12) 0.0965(5) 0.25046(13) 0.0348(8) Uani 1 1 d .
H10A H 0.6668 -0.0393 0.2610 0.042 Uiso 1 1 calc R
C11 C 0.66726(11) 0.2453(5) 0.29417(12) 0.0257(7) Uani 1 1 d .
C12 C 0.64831(13) 0.4422(5) 0.27897(14) 0.0396(9) Uani 1 1 d .
H12A H 0.6554 0.5414 0.3086 0.048 Uiso 1 1 calc R
C13 C 0.38142(13) 0.4961(6) 0.28027(14) 0.0409(9) Uani 1 1 d .
H13A H 0.3948 0.6296 0.2906 0.049 Uiso 1 1 calc R
C14 C 0.70246(10) 0.1910(5) 0.35806(12) 0.0236(7) Uani 1 1 d .
C15 C 0.86343(10) 0.5712(5) 0.50497(11) 0.0230(7) Uani 1 1 d .
C16 C 0.92144(10) 0.5186(5) 0.53769(12) 0.0236(7) Uani 1 1 d .
C17 C 0.95920(11) 0.6655(5) 0.54453(13) 0.0314(8) Uani 1 1 d .
H17B H 0.9490 0.7995 0.5303 0.038 Uiso 1 1 calc R
C18 C 1.01197(11) 0.6159(5) 0.57234(14) 0.0353(8) Uani 1 1 d .
H18B H 1.0374 0.7145 0.5764 0.042 Uiso 1 1 calc R
C19 C 1.02627(10) 0.4160(5) 0.59406(12) 0.0290(8) Uani 1 1 d .
C20 C 0.98903(12) 0.2683(6) 0.58857(16) 0.0452(10) Uani 1 1 d .
H20A H 0.9990 0.1355 0.6040 0.054 Uiso 1 1 calc R
C21 C 0.93647(12) 0.3217(6) 0.55960(15) 0.0423(9) Uani 1 1 d .
H21A H 0.9109 0.2228 0.5549 0.051 Uiso 1 1 calc R
C22 C 1.11678(11) 0.4153(5) 0.70337(12) 0.0292(8) Uani 1 1 d .
C23 C 1.13858(13) 0.6097(5) 0.72103(14) 0.0411(9) Uani 1 1 d .
H23A H 1.1389 0.7055 0.6932 0.049 Uiso 1 1 calc R
C24 C 0.84005(13) 0.6593(5) 0.71914(13) 0.0400(9) Uani 1 1 d .
H24A H 0.8259 0.7906 0.7066 0.048 Uiso 1 1 calc R
C25 C 0.83958(11) 0.5149(5) 0.67764(12) 0.0261(7) Uani 1 1 d .
C26 C 0.86230(13) 0.3229(6) 0.69625(14) 0.0402(9) Uani 1 1 d .
H26A H 0.8625 0.2268 0.6684 0.048 Uiso 1 1 calc R
C27 C 0.88491(13) 0.2723(6) 0.75629(14) 0.0417(9) Uani 1 1 d .
H27A H 0.9009 0.1440 0.7691 0.050 Uiso 1 1 calc R
C28 C 0.81028(10) 0.5655(5) 0.61260(12) 0.0244(7) Uani 1 1 d .
O1W O 0.9031(4) -0.0742(12) 0.6304(5) 0.384(5) Uani 1 1 d .
H1WA H 0.8796 -0.0795 0.6433 0.576 Uiso 1 1 d R
H1WB H 0.9304 -0.1334 0.6561 0.576 Uiso 1 1 d R
O2W O 0.6120(5) -0.1831(16) 0.3613(5) 0.411(6) Uani 1 1 d .
H2WA H 0.6119 -0.1815 0.3955 0.616 Uiso 1 1 d R
H2WB H 0.5836 -0.1273 0.3367 0.616 Uiso 1 1 d R
O3W O 1.0000 0.790(4) 0.7500 0.519(14) Uani 1 2 d S
H3WA H 1.0155 0.7092 0.7358 0.778 Uiso 1 1 d R
O4W O 0.5041(11) 0.008(3) 0.2774(6) 0.713(18) Uani 1 1 d .
H4WA H 0.4802 -0.0774 0.2750 1.070 Uiso 1 1 d R
H4WB H 0.4964 0.1257 0.2868 1.070 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 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'
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
O15 S1 O16 119.53(16) . .
O15 S1 C5 108.62(15) . .
O16 S1 C5 107.38(14) . .
O15 S1 C8 108.21(14) . .
O16 S1 C8 107.01(14) . .
C5 S1 C8 105.20(14) . .
O18 S2 O17 119.11(15) . .
O18 S2 C22 106.77(15) . .
O17 S2 C22 108.30(15) . .
O18 S2 C19 107.84(14) . .
O17 S2 C19 108.05(15) . .
C22 S2 C19 106.07(14) . .
O1 Mg1 O2 84.34(8) . .
O1 Mg1 O5 94.84(8) . .
O2 Mg1 O5 91.82(8) . .
O1 Mg1 O4 90.69(8) . .
O2 Mg1 O4 95.11(8) . .
O5 Mg1 O4 171.53(10) . .
O1 Mg1 O3 177.49(9) . .
O2 Mg1 O3 93.17(8) . .
O5 Mg1 O3 84.96(8) . .
O4 Mg1 O3 89.80(8) . .
O1 Mg1 O6 93.99(9) . .
O2 Mg1 O6 178.15(9) . .
O5 Mg1 O6 89.11(9) . .
O4 Mg1 O6 84.10(9) . .
O3 Mg1 O6 88.51(9) . .
O1 Mg1 Mg3 42.16(6) . .
O2 Mg1 Mg3 42.17(6) . .
O5 Mg1 Mg3 94.58(7) . .
O4 Mg1 Mg3 93.82(7) . .
O3 Mg1 Mg3 135.34(7) . .
O6 Mg1 Mg3 136.15(7) . .
O1 Mg1 Mg2 30.07(5) . .
O2 Mg1 Mg2 103.66(6) . .
O5 Mg1 Mg2 71.58(6) . .
O4 Mg1 Mg2 111.29(7) . .
O3 Mg1 Mg2 151.27(7) . .
O6 Mg1 Mg2 75.12(7) . .
Mg3 Mg1 Mg2 64.92(3) . .
O1 Mg1 Mg2 103.67(6) . 1_545
O2 Mg1 Mg2 30.06(5) . 1_545
O5 Mg1 Mg2 112.47(7) . 1_545
O4 Mg1 Mg2 72.24(6) . 1_545
O3 Mg1 Mg2 74.14(6) . 1_545
O6 Mg1 Mg2 150.37(7) . 1_545
Mg3 Mg1 Mg2 64.85(3) . 1_545
Mg2 Mg1 Mg2 129.77(4) . 1_545
O1 Mg2 O2 179.09(9) . 1_565
O1 Mg2 O9 95.35(8) . .
O2 Mg2 O9 85.31(8) 1_565 .
O1 Mg2 O8 85.82(8) . .
O2 Mg2 O8 94.79(8) 1_565 .
O9 Mg2 O8 92.24(8) . .
O1 Mg2 O10 94.30(8) . .
O2 Mg2 O10 85.08(8) 1_565 .
O9 Mg2 O10 89.67(8) . .
O8 Mg2 O10 178.06(9) . .
O1 Mg2 O7 84.29(8) . .
O2 Mg2 O7 95.04(8) 1_565 .
O9 Mg2 O7 179.49(10) . .
O8 Mg2 O7 88.10(8) . .
O10 Mg2 O7 89.99(8) . .
O1 Mg2 Mg1 30.16(5) . .
O2 Mg2 Mg1 150.64(6) 1_565 .
O9 Mg2 Mg1 66.16(6) . .
O8 Mg2 Mg1 80.16(6) . .
O10 Mg2 Mg1 100.90(7) . .
O7 Mg2 Mg1 113.53(7) . .
O1 Mg2 Mg1 150.60(7) . 1_565
O2 Mg2 Mg1 30.16(5) 1_565 1_565
O9 Mg2 Mg1 78.91(6) . 1_565
O8 Mg2 Mg1 65.84(6) . 1_565
O10 Mg2 Mg1 114.30(7) . 1_565
O7 Mg2 Mg1 101.59(7) . 1_565
Mg1 Mg2 Mg1 129.77(4) . 1_565
O1 Mg2 Mg3 29.78(5) . .
O2 Mg2 Mg3 149.45(7) 1_565 .
O9 Mg2 Mg3 101.53(7) . .
O8 Mg2 Mg3 114.41(7) . .
O10 Mg2 Mg3 65.43(6) . .
O7 Mg2 Mg3 77.98(6) . .
Mg1 Mg2 Mg3 50.76(2) . .
Mg1 Mg2 Mg3 179.47(4) 1_565 .
O1 Mg2 Mg3 149.49(6) . 1_565
O2 Mg2 Mg3 29.71(5) 1_565 1_565
O9 Mg2 Mg3 114.14(7) . 1_565
O8 Mg2 Mg3 100.02(7) . 1_565
O10 Mg2 Mg3 78.91(6) . 1_565
O7 Mg2 Mg3 66.17(6) . 1_565
Mg1 Mg2 Mg3 179.62(4) . 1_565
Mg1 Mg2 Mg3 50.60(2) 1_565 1_565
Mg3 Mg2 Mg3 128.88(4) . 1_565
O1 Mg2 H1 21.8 . .
O2 Mg2 H1 158.0 1_565 .
O9 Mg2 H1 111.6 . .
O8 Mg2 H1 71.5 . .
O10 Mg2 H1 108.0 . .
O7 Mg2 H1 68.1 . .
Mg1 Mg2 H1 46.0 . .
Mg1 Mg2 H1 136.5 1_565 .
Mg3 Mg2 H1 43.7 . .
Mg3 Mg2 H1 133.7 1_565 .
O2 Mg3 O1 84.41(8) . .
O2 Mg3 O12 92.96(8) . .
O1 Mg3 O12 96.31(9) . .
O2 Mg3 O11 93.78(8) . .
O1 Mg3 O11 91.22(8) . .
O12 Mg3 O11 170.35(10) . .
O2 Mg3 O13 92.60(9) . .
O1 Mg3 O13 176.90(9) . .
O12 Mg3 O13 84.63(9) . .
O11 Mg3 O13 88.18(9) . .
O2 Mg3 O14 176.20(9) . .
O1 Mg3 O14 92.50(9) . .
O12 Mg3 O14 89.57(9) . .
O11 Mg3 O14 84.06(9) . .
O13 Mg3 O14 90.46(9) . .
O2 Mg3 Mg1 42.32(6) . .
O1 Mg3 Mg1 42.08(6) . .
O12 Mg3 Mg1 96.35(7) . .
O11 Mg3 Mg1 93.28(7) . .
O13 Mg3 Mg1 134.92(7) . .
O14 Mg3 Mg1 134.54(7) . .
O2 Mg3 Mg2 103.24(6) . .
O1 Mg3 Mg2 29.63(5) . .
O12 Mg3 Mg2 72.79(7) . .
O11 Mg3 Mg2 112.23(7) . .
O13 Mg3 Mg2 152.84(7) . .
O14 Mg3 Mg2 74.81(7) . .
Mg1 Mg3 Mg2 64.33(3) . .
O2 Mg3 Mg2 29.72(5) . 1_545
O1 Mg3 Mg2 103.31(6) . 1_545
O12 Mg3 Mg2 112.99(7) . 1_545
O11 Mg3 Mg2 70.84(6) . 1_545
O13 Mg3 Mg2 73.62(6) . 1_545
O14 Mg3 Mg2 150.33(7) . 1_545
Mg1 Mg3 Mg2 64.55(3) . 1_545
Mg2 Mg3 Mg2 128.88(4) . 1_545
Mg2 O1 Mg1 119.77(9) . .
Mg2 O1 Mg3 120.59(9) . .
Mg1 O1 Mg3 95.75(8) . .
Mg2 O1 H1 94.6 . .
Mg1 O1 H1 117.4 . .
Mg3 O1 H1 110.0 . .
Mg2 O2 Mg3 120.57(9) 1_545 .
Mg2 O2 Mg1 119.78(9) 1_545 .
Mg3 O2 Mg1 95.50(8) . .
Mg2 O2 H2 98.1 1_545 .
Mg3 O2 H2 106.3 . .
Mg1 O2 H2 117.2 . .
Mg1 O3 H3B 109.7 . .
Mg1 O3 H3C 109.3 . .
H3B O3 H3C 109.8 . .
C15 O4 Mg1 126.45(18) 1_545 .
C14 O5 Mg1 125.17(18) . .
Mg1 O6 H6B 109.8 . .
Mg1 O6 H6C 109.2 . .
H6B O6 H6C 109.8 . .
C28 O7 Mg2 133.52(19) . .
C15 O8 Mg2 132.49(19) . .
C14 O9 Mg2 134.75(19) . .
C1 O10 Mg2 135.75(19) . .
C28 O11 Mg3 123.88(18) 1_545 .
C1 O12 Mg3 125.71(18) . .
Mg3 O13 H13B 109.7 . .
Mg3 O13 H13C 109.2 . .
H13B O13 H13C 109.8 . .
C1S O14 Mg3 129.7(2) . .
C1S O14 H14A 115.2 . .
Mg3 O14 H14A 115.1 . .
O12 C1 O10 125.4(3) . .
O12 C1 C2 117.6(3) . .
O10 C1 C2 117.0(3) . .
O14 C1S C2S 117.0(4) . .
O14 C1S H1SA 108.0 . .
C2S C1S H1SA 108.0 . .
O14 C1S H1SB 108.0 . .
C2S C1S H1SB 108.0 . .
H1SA C1S H1SB 107.3 . .
C7 C2 C3 119.5(3) . .
C7 C2 C1 120.2(3) . .
C3 C2 C1 120.3(3) . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
C1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
C4 C3 C2 120.6(3) . .
C4 C3 H3A 119.7 . .
C2 C3 H3A 119.7 . .
C5 C4 C3 118.9(3) . .
C5 C4 H4A 120.6 . .
C3 C4 H4A 120.6 . .
C4 C5 C6 121.7(3) . .
C4 C5 S1 119.7(2) . .
C6 C5 S1 118.5(2) . .
C5 C6 C7 118.9(3) . .
C5 C6 H6A 120.5 . .
C7 C6 H6A 120.5 . .
C2 C7 C6 120.4(3) . .
C2 C7 H7A 119.8 . .
C6 C7 H7A 119.8 . .
C9 C8 C13 121.6(3) . .
C9 C8 S1 119.8(2) . .
C13 C8 S1 118.6(2) . .
C8 C9 C10 118.9(3) . 2_655
C8 C9 H9A 120.6 . .
C10 C9 H9A 120.6 2_655 .
C9 C10 C11 120.6(3) 2_655 .
C9 C10 H10A 119.7 2_655 .
C11 C10 H10A 119.7 . .
C12 C11 C10 119.6(3) . .
C12 C11 C14 120.6(3) . .
C10 C11 C14 119.7(3) . .
C11 C12 C13 120.8(3) . 2_655
C11 C12 H12A 119.6 . .
C13 C12 H12A 119.6 2_655 .
C8 C13 C12 118.4(3) . 2_655
C8 C13 H13A 120.8 . .
C12 C13 H13A 120.8 2_655 .
O5 C14 O9 125.1(3) . .
O5 C14 C11 118.2(3) . .
O9 C14 C11 116.7(3) . .
O4 C15 O8 125.9(2) 1_565 .
O4 C15 C16 117.5(3) 1_565 .
O8 C15 C16 116.6(3) . .
C21 C16 C17 119.7(3) . .
C21 C16 C15 119.7(3) . .
C17 C16 C15 120.6(3) . .
C16 C17 C18 120.7(3) . .
C16 C17 H17B 119.7 . .
C18 C17 H17B 119.7 . .
C17 C18 C19 118.7(3) . .
C17 C18 H18B 120.7 . .
C19 C18 H18B 120.7 . .
C20 C19 C18 121.4(3) . .
C20 C19 S2 119.1(3) . .
C18 C19 S2 119.5(2) . .
C19 C20 C21 118.6(3) . .
C19 C20 H20A 120.7 . .
C21 C20 H20A 120.7 . .
C16 C21 C20 121.0(3) . .
C16 C21 H21A 119.5 . .
C20 C21 H21A 119.5 . .
C27 C22 C23 121.6(3) 2_756 .
C27 C22 S2 119.8(3) 2_756 .
C23 C22 S2 118.6(2) . .
C22 C23 C24 118.7(3) . 2_756
C22 C23 H23A 120.6 . .
C24 C23 H23A 120.6 2_756 .
C23 C24 C25 120.5(3) 2_756 .
C23 C24 H24A 119.8 2_756 .
C25 C24 H24A 119.8 . .
C26 C25 C24 119.9(3) . .
C26 C25 C28 121.1(3) . .
C24 C25 C28 118.8(3) . .
C25 C26 C27 120.3(3) . .
C25 C26 H26A 119.9 . .
C27 C26 H26A 119.9 . .
C22 C27 C26 118.9(3) 2_756 .
C22 C27 H27A 120.5 2_756 .
C26 C27 H27A 120.5 . .
O11 C28 O7 126.0(3) 1_565 .
O11 C28 C25 117.9(3) 1_565 .
O7 C28 C25 115.9(3) . .
H1WA O1W H1WB 107.4 . .
H2WA O2W H2WB 108.1 . .
O4W O4W H4WA 98.7 2_655 .
O4W O4W H4WB 110.1 2_655 .
H4WA O4W H4WB 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O15 1.431(2) .
S1 O16 1.439(3) .
S1 C5 1.768(3) .
S1 C8 1.774(3) .
S2 O18 1.440(2) .
S2 O17 1.442(3) .
S2 C22 1.762(3) .
S2 C19 1.763(3) .
Mg1 O1 2.054(2) .
Mg1 O2 2.063(2) .
Mg1 O5 2.079(2) .
Mg1 O4 2.095(2) .
Mg1 O3 2.115(2) .
Mg1 O6 2.127(2) .
Mg2 O1 2.049(2) .
Mg2 O2 2.057(2) 1_565
Mg2 O9 2.083(2) .
Mg2 O8 2.090(2) .
Mg2 O10 2.099(2) .
Mg2 O7 2.109(2) .
Mg2 H1 2.2805 .
Mg3 O2 2.057(2) .
Mg3 O1 2.058(2) .
Mg3 O12 2.077(2) .
Mg3 O11 2.087(2) .
Mg3 O13 2.109(2) .
Mg3 O14 2.119(2) .
O1 H1 0.8512 .
O2 Mg2 2.057(2) 1_545
O2 H2 0.9013 .
O3 H3B 0.8500 .
O3 H3C 0.8501 .
O4 C15 1.251(3) 1_545
O5 C14 1.250(3) .
O6 H6B 0.8496 .
O6 H6C 0.8501 .
O7 C28 1.259(3) .
O8 C15 1.259(3) .
O9 C14 1.257(3) .
O10 C1 1.258(3) .
O11 C28 1.242(4) 1_545
O12 C1 1.252(3) .
O13 H13B 0.8501 .
O13 H13C 0.8502 .
O14 C1S 1.405(5) .
O14 H14A 0.8501 .
C1 C2 1.504(4) .
C1S C2S 1.434(6) .
C1S H1SA 0.9700 .
C1S H1SB 0.9700 .
C2 C7 1.380(4) .
C2 C3 1.383(4) .
C2S H2SA 0.9600 .
C2S H2SB 0.9600 .
C2S H2SC 0.9600 .
C3 C4 1.382(4) .
C3 H3A 0.9300 .
C4 C5 1.371(4) .
C4 H4A 0.9300 .
C5 C6 1.374(4) .
C6 C7 1.385(4) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C9 1.372(4) .
C8 C13 1.374(4) .
C9 C10 1.377(4) 2_655
C9 H9A 0.9300 .
C10 C9 1.377(4) 2_655
C10 C11 1.378(4) .
C10 H10A 0.9300 .
C11 C12 1.365(4) .
C11 C14 1.509(4) .
C12 C13 1.390(4) 2_655
C12 H12A 0.9300 .
C13 C12 1.390(4) 2_655
C13 H13A 0.9300 .
C15 O4 1.251(3) 1_565
C15 C16 1.518(4) .
C16 C21 1.374(4) .
C16 C17 1.378(4) .
C17 C18 1.381(4) .
C17 H17B 0.9300 .
C18 C19 1.387(4) .
C18 H18B 0.9300 .
C19 C20 1.379(5) .
C20 C21 1.383(4) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C27 1.378(5) 2_756
C22 C23 1.381(4) .
C23 C24 1.382(4) 2_756
C23 H23A 0.9300 .
C24 C23 1.381(4) 2_756
C24 C25 1.385(4) .
C24 H24A 0.9300 .
C25 C26 1.378(4) .
C25 C28 1.502(4) .
C26 C27 1.387(4) .
C26 H26A 0.9300 .
C27 C22 1.378(5) 2_756
C27 H27A 0.9300 .
C28 O11 1.242(4) 1_565
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
O2W H2WA 0.8500 .
O2W H2WB 0.8500 .
O3W H3WA 0.8500 .
O4W O4W 1.28(3) 2_655
O4W H4WA 0.8501 .
O4W H4WB 0.8500 .
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
O3 H3B O18 0.85 2.06 2.894(3) 168.1 3_756
O3 H3C O9 0.85 1.92 2.760(3) 167.1 1_545
O6 H6B O17 0.85 2.32 3.070(3) 148.1 3_756
O6 H6C O8 0.85 2.00 2.832(3) 165.5 .
O13 H13B O16 0.85 2.09 2.860(3) 150.1 3_656
O13 H13C O10 0.85 1.92 2.758(3) 168.3 1_545
O14 H14A O7 0.85 2.09 2.722(3) 130.6 .
O1W H1WA O11 0.85 2.20 2.758(9) 123.5 .
O1W H1WB O3W 0.85 2.37 3.175(13) 158.8 1_545
O2W H2WA O12 0.85 2.28 2.906(11) 130.5 .
O2W H2WB O4W 0.85 2.26 3.11(2) 173.8 .
