#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/23/4502354.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_4502354
loop_
_publ_author_name
'Wang, Jin-Po'
'Lu, Zhe-Jun'
'Zhu, Qin-Yu'
'Zhang, Ya-Ping'
'Qin, Yu-Rong'
'Bian, Guo-Qing'
'Dai, Jie'
_publ_section_title
;
 Calcium and Magnesium Bicarboxylates Combined with Tetrathiafulvalene
 Moiety
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2090
_journal_paper_doi               10.1021/cg901018s
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C22 H40 Mg2 O20 S12'
_chemical_formula_weight         1057.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0264(16)
_cell_length_b                   35.454(4)
_cell_length_c                   9.2864(11)
_cell_measurement_temperature    193(2)
_cell_volume                     4288.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            41018
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.8706
_exptl_absorpt_correction_T_min  0.6995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.18(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         9478
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0646
_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)+(0.0839P)²+9.1060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1708
_reflns_number_gt                8621
_reflns_number_total             9478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901018s_si_002.cif
_cod_data_source_block           4
_cod_original_sg_symbol_Hall     'P 2c -2n '
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_database_code               4502354
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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 0.53184(10) 0.60336(4) 1.00997(18) 0.0345(3) Uani 1 1 d .
S2 S 0.70292(11) 0.59724(4) 1.21298(15) 0.0320(3) Uani 1 1 d .
S3 S 0.51272(11) 0.51103(4) 1.00494(19) 0.0386(4) Uani 1 1 d .
S4 S 0.67677(12) 0.50721(4) 1.22460(19) 0.0405(4) Uani 1 1 d .
S5 S 0.50011(15) 0.42779(5) 0.9667(2) 0.0507(4) Uani 1 1 d .
S6A S 0.6634(2) 0.42290(8) 1.2498(3) 0.0486(6) Uiso 0.65 1 d PD
S6B S 0.6950(4) 0.42175(16) 1.1833(7) 0.0541(13) Uiso 0.35 1 d PD
S7 S 0.80965(9) 0.59647(3) 0.82768(15) 0.0266(3) Uani 1 1 d .
S8 S 0.98397(10) 0.59834(3) 1.03067(14) 0.0285(3) Uani 1 1 d .
S9 S 0.79016(11) 0.50765(4) 0.86130(18) 0.0359(3) Uani 1 1 d .
S10 S 0.96609(11) 0.50562(4) 1.06124(16) 0.0343(3) Uani 1 1 d .
S11 S 0.79759(14) 0.42394(4) 0.8049(2) 0.0530(5) Uani 1 1 d .
S12 S 0.99692(12) 0.42195(4) 1.02744(19) 0.0399(3) Uani 1 1 d .
Mg1 Mg 0.76110(13) 0.72755(5) 0.9224(2) 0.0258(3) Uani 1 1 d .
Mg2 Mg 0.90562(16) 0.69362(5) 0.4117(2) 0.0321(4) Uani 1 1 d .
O1 O 0.6219(3) 0.70347(11) 0.9085(5) 0.0370(9) Uani 1 1 d .
O2 O 0.4705(3) 0.67678(12) 0.9378(7) 0.0573(15) Uani 1 1 d .
O3 O 0.7982(3) 0.69417(11) 1.0873(4) 0.0312(8) Uani 1 1 d .
O4 O 0.8048(4) 0.66280(12) 1.2926(4) 0.0395(10) Uani 1 1 d .
O6 O 0.8131(3) 0.69433(10) 0.7544(4) 0.0288(8) Uani 1 1 d .
O5 O 0.8843(3) 0.65860(10) 0.5854(4) 0.0308(8) Uani 1 1 d .
O7 O 1.0441(3) 0.69387(10) 0.8318(4) 0.0307(8) Uani 1 1 d .
O8 O 1.0949(3) 0.66922(11) 1.0433(4) 0.0375(9) Uani 1 1 d .
O9 O 0.7084(3) 0.76615(12) 1.0777(5) 0.0435(10) Uani 1 1 d .
O10 O 0.9088(3) 0.74948(10) 0.9388(4) 0.0322(8) Uani 1 1 d .
O11 O 0.7195(3) 0.76776(11) 0.7726(4) 0.0325(8) Uani 1 1 d .
O12 O 1.0108(5) 0.72133(16) 0.5461(5) 0.0666(17) Uani 1 1 d .
O13 O 0.7839(5) 0.72696(16) 0.4839(5) 0.0698(18) Uani 1 1 d .
O14 O 1.0289(3) 0.65953(12) 0.3356(5) 0.0424(10) Uani 1 1 d .
O15 O 0.9438(4) 0.73288(12) 0.2584(5) 0.0452(11) Uani 1 1 d .
O16 O 1.0348(7) 0.7905(3) 0.6299(12) 0.121(3) Uiso 1 1 d D
O17 O 0.7188(5) 0.79181(19) 0.3774(8) 0.0823(18) Uiso 1 1 d .
O18 O 0.3901(11) 0.6528(4) 0.3733(14) 0.177(5) Uiso 1 1 d .
O19 O 0.3074(8) 0.6485(3) 0.1101(12) 0.139(4) Uiso 1 1 d .
O20 O 0.0647(7) 0.7941(2) 0.3224(11) 0.114(3) Uiso 1 1 d .
C9 C 0.5655(4) 0.67742(15) 0.9562(7) 0.0343(12) Uani 1 1 d .
C10 C 0.7688(4) 0.66849(14) 1.1686(5) 0.0246(10) Uani 1 1 d .
C1 C 0.6100(4) 0.64363(14) 1.0309(6) 0.0272(10) Uani 1 1 d .
C2 C 0.6903(4) 0.64020(14) 1.1201(5) 0.0254(10) Uani 1 1 d .
C3 C 0.6124(4) 0.57339(15) 1.1082(6) 0.0297(11) Uani 1 1 d .
C4 C 0.6024(4) 0.53545(15) 1.1111(6) 0.0310(11) Uani 1 1 d .
C5 C 0.5590(5) 0.46609(16) 1.0515(8) 0.0398(14) Uani 1 1 d .
C6 C 0.6316(5) 0.46427(15) 1.1524(8) 0.0404(14) Uani 1 1 d D
C7 C 0.3996(6) 0.4167(3) 1.0930(10) 0.069(2) Uani 1 1 d .
H9C H 0.4296 0.4120 1.1881 0.104 Uiso 1 1 calc R
H9D H 0.3630 0.3941 1.0607 0.104 Uiso 1 1 calc R
H9E H 0.3515 0.4379 1.0989 0.104 Uiso 1 1 calc R
C8A C 0.7912(11) 0.4339(5) 1.3055(19) 0.079(4) Uiso 0.65 1 d PD
C8B C 0.8185(18) 0.4201(11) 1.268(4) 0.093(10) Uiso 0.35 1 d PD
C19 C 0.8604(4) 0.66595(13) 0.7113(6) 0.0256(10) Uani 1 1 d .
C20 C 1.0404(4) 0.66896(14) 0.9300(6) 0.0280(10) Uani 1 1 d .
C11 C 0.8894(4) 0.63639(14) 0.8223(6) 0.0258(10) Uani 1 1 d .
C12 C 0.9685(4) 0.63698(12) 0.9135(5) 0.0230(9) Uani 1 1 d .
C13 C 0.8920(4) 0.57085(14) 0.9404(6) 0.0262(10) Uani 1 1 d .
C14 C 0.8851(4) 0.53317(14) 0.9519(6) 0.0285(11) Uani 1 1 d .
C15 C 0.8506(4) 0.46384(14) 0.8861(6) 0.0324(12) Uani 1 1 d .
C16 C 0.9311(5) 0.46286(14) 0.9752(6) 0.0335(12) Uani 1 1 d .
C17 C 0.7192(12) 0.4429(3) 0.6710(16) 0.129(6) Uani 1 1 d .
H19D H 0.6618 0.4564 0.7156 0.193 Uiso 1 1 calc R
H19B H 0.6926 0.4225 0.6104 0.193 Uiso 1 1 calc R
H19C H 0.7592 0.4604 0.6117 0.193 Uiso 1 1 calc R
C18 C 1.1215(6) 0.4316(2) 0.9579(9) 0.057(2) Uani 1 1 d .
H20D H 1.1160 0.4386 0.8561 0.086 Uiso 1 1 calc R
H20E H 1.1646 0.4091 0.9673 0.086 Uiso 1 1 calc R
H20C H 1.1523 0.4525 1.0121 0.086 Uiso 1 1 calc R
C21 C 0.9232(11) 0.7959(5) 0.631(2) 0.163(7) Uiso 1 1 d D
C22 C 0.8407(7) 0.8252(3) 0.6763(11) 0.075(2) Uiso 1 1 d D
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'
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'
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
C3 S1 C1 95.0(2) . .
C3 S2 C2 94.8(3) . .
C4 S3 C5 94.6(3) . .
C4 S4 C6 94.6(3) . .
C5 S5 C7 101.2(4) . .
C6 S6A C8A 100.7(6) . .
C6 S6B C8B 121.7(13) . .
C13 S7 C11 94.2(2) . .
C13 S8 C12 93.4(2) . .
C14 S9 C15 94.5(3) . .
C14 S10 C16 93.5(3) . .
C17 S11 C15 103.2(4) . .
C16 S12 C18 100.7(3) . .
O3 Mg1 O1 90.89(17) . .
O3 Mg1 O11 172.15(18) . .
O1 Mg1 O11 90.78(17) . .
O3 Mg1 O6 99.32(16) . .
O1 Mg1 O6 90.30(18) . .
O11 Mg1 O6 88.34(16) . .
O3 Mg1 O10 86.65(17) . .
O1 Mg1 O10 176.74(18) . .
O11 Mg1 O10 91.95(17) . .
O6 Mg1 O10 87.99(17) . .
O3 Mg1 O9 86.47(18) . .
O1 Mg1 O9 91.5(2) . .
O11 Mg1 O9 85.83(16) . .
O6 Mg1 O9 173.91(18) . .
O10 Mg1 O9 90.48(19) . .
O4 Mg2 O15 98.22(18) 1_554 .
O4 Mg2 O5 90.87(17) 1_554 .
O15 Mg2 O5 170.90(19) . .
O4 Mg2 O13 89.3(3) 1_554 .
O15 Mg2 O13 91.3(2) . .
O5 Mg2 O13 89.28(19) . .
O4 Mg2 O12 175.1(2) 1_554 .
O15 Mg2 O12 86.40(19) . .
O5 Mg2 O12 84.50(18) . .
O13 Mg2 O12 92.3(3) . .
O4 Mg2 O14 90.1(2) 1_554 .
O15 Mg2 O14 88.4(2) . .
O5 Mg2 O14 91.13(17) . .
O13 Mg2 O14 179.3(2) . .
O12 Mg2 O14 88.3(2) . .
C9 O1 Mg1 144.6(4) . .
C10 O3 Mg1 145.7(4) . .
C10 O4 Mg2 130.6(4) . 1_556
C19 O6 Mg1 149.8(4) . .
C19 O5 Mg2 130.4(3) . .
O2 C9 O1 122.9(5) . .
O2 C9 C1 115.6(5) . .
O1 C9 C1 121.4(5) . .
O3 C10 O4 123.9(5) . .
O3 C10 C2 121.1(5) . .
O4 C10 C2 114.9(5) . .
C2 C1 C9 131.3(5) . .
C2 C1 S1 116.4(4) . .
C9 C1 S1 111.8(4) . .
C1 C2 C10 131.0(5) . .
C1 C2 S2 117.1(4) . .
C10 C2 S2 111.6(4) . .
C4 C3 S2 122.4(4) . .
C4 C3 S1 123.9(4) . .
S2 C3 S1 113.6(3) . .
C3 C4 S4 121.9(4) . .
C3 C4 S3 122.9(4) . .
S4 C4 S3 115.2(3) . .
C6 C5 S5 126.2(5) . .
C6 C5 S3 117.4(4) . .
S5 C5 S3 116.3(4) . .
C5 C6 S6B 119.6(5) . .
C5 C6 S4 117.5(4) . .
S6B C6 S4 121.7(4) . .
C5 C6 S6A 124.4(5) . .
S6B C6 S6A 24.4(2) . .
S4 C6 S6A 116.2(4) . .
S5 C7 H9C 109.5 . .
S5 C7 H9D 109.5 . .
H9C C7 H9D 109.5 . .
S5 C7 H9E 109.5 . .
H9C C7 H9E 109.5 . .
H9D C7 H9E 109.5 . .
O5 C19 O6 126.7(5) . .
O5 C19 C11 115.7(4) . .
O6 C19 C11 117.6(4) . .
O8 C20 O7 124.7(5) . .
O8 C20 C12 116.5(5) . .
O7 C20 C12 118.9(5) . .
C12 C11 C19 127.8(4) . .
C12 C11 S7 116.8(4) . .
C19 C11 S7 115.4(4) . .
C11 C12 C20 124.6(4) . .
C11 C12 S8 117.9(4) . .
C20 C12 S8 117.4(4) . .
C14 C13 S7 121.4(4) . .
C14 C13 S8 124.0(4) . .
S7 C13 S8 114.5(3) . .
C13 C14 S9 121.6(4) . .
C13 C14 S10 123.9(4) . .
S9 C14 S10 114.5(3) . .
C16 C15 S11 123.8(4) . .
C16 C15 S9 117.1(4) . .
S11 C15 S9 118.9(3) . .
C15 C16 S12 125.2(4) . .
C15 C16 S10 117.3(4) . .
S12 C16 S10 117.2(3) . .
S11 C17 H19D 109.5 . .
S11 C17 H19B 109.5 . .
H19D C17 H19B 109.5 . .
S11 C17 H19C 109.5 . .
H19D C17 H19C 109.5 . .
H19B C17 H19C 109.5 . .
S12 C18 H20D 109.5 . .
S12 C18 H20E 109.5 . .
H20D C18 H20E 109.5 . .
S12 C18 H20C 109.5 . .
H20D C18 H20C 109.5 . .
H20E C18 H20C 109.5 . .
O16 C21 C22 140.8(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C3 1.750(6) .
S1 C1 1.765(5) .
S2 C3 1.747(6) .
S2 C2 1.758(5) .
S3 C4 1.757(6) .
S3 C5 1.758(6) .
S4 C4 1.747(6) .
S4 C6 1.764(6) .
S5 C5 1.747(6) .
S5 C7 1.802(9) .
S6A C6 1.772(6) .
S6A C8A 1.786(13) .
S6B C6 1.742(8) .
S6B C8B 1.790(18) .
S7 C13 1.753(5) .
S7 C11 1.756(5) .
S8 C13 1.757(5) .
S8 C12 1.761(5) .
S9 C14 1.748(6) .
S9 C15 1.757(5) .
S10 C14 1.760(6) .
S10 C16 1.774(5) .
S11 C17 1.743(10) .
S11 C15 1.745(5) .
S12 C16 1.753(6) .
S12 C18 1.779(8) .
Mg1 O3 1.995(4) .
Mg1 O1 2.008(4) .
Mg1 O11 2.064(4) .
Mg1 O6 2.069(4) .
Mg1 O10 2.081(4) .
Mg1 O9 2.104(4) .
Mg2 O4 2.036(4) 1_554
Mg2 O15 2.053(4) .
Mg2 O5 2.054(4) .
Mg2 O13 2.088(6) .
Mg2 O12 2.097(5) .
Mg2 O14 2.131(5) .
O1 C9 1.261(7) .
O2 C9 1.249(7) .
O3 C10 1.243(6) .
O4 C10 1.260(6) .
O4 Mg2 2.036(4) 1_556
O6 C19 1.245(6) .
O5 C19 1.237(6) .
O7 C20 1.270(6) .
O8 C20 1.269(7) .
O16 C21 1.466(14) .
C9 C1 1.501(8) .
C10 C2 1.501(7) .
C1 C2 1.340(7) .
C3 C4 1.352(7) .
C5 C6 1.333(9) .
C7 H9C 0.9800 .
C7 H9D 0.9800 .
C7 H9E 0.9800 .
C19 C11 1.518(7) .
C20 C12 1.478(7) .
C11 C12 1.334(7) .
C13 C14 1.343(7) .
C15 C16 1.336(8) .
C17 H19D 0.9800 .
C17 H19B 0.9800 .
C17 H19C 0.9800 .
C18 H20D 0.9800 .
C18 H20E 0.9800 .
C18 H20C 0.9800 .
C21 C22 1.553(14) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O3 Mg1 O1 C9 -5.9(7) .
O11 Mg1 O1 C9 -178.2(7) .
O6 Mg1 O1 C9 93.5(7) .
O10 Mg1 O1 C9 35(4) .
O9 Mg1 O1 C9 -92.3(7) .
O1 Mg1 O3 C10 -0.4(7) .
O11 Mg1 O3 C10 101.9(14) .
O6 Mg1 O3 C10 -90.8(7) .
O10 Mg1 O3 C10 -178.2(7) .
O9 Mg1 O3 C10 91.1(7) .
O3 Mg1 O6 C19 -7.9(7) .
O1 Mg1 O6 C19 -98.8(7) .
O11 Mg1 O6 C19 170.4(7) .
O10 Mg1 O6 C19 78.4(7) .
O9 Mg1 O6 C19 153.9(16) .
O4 Mg2 O5 C19 -126.6(5) 1_554
O15 Mg2 O5 C19 56.4(15) .
O13 Mg2 O5 C19 -37.3(5) .
O12 Mg2 O5 C19 55.0(5) .
O14 Mg2 O5 C19 143.3(5) .
Mg1 O1 C9 O2 164.3(6) .
Mg1 O1 C9 C1 -19.9(10) .
Mg1 O3 C10 O4 -155.7(5) .
Mg1 O3 C10 C2 28.0(9) .
Mg2 O4 C10 O3 7.1(8) 1_556
Mg2 O4 C10 C2 -176.4(4) 1_556
O2 C9 C1 C2 -147.4(6) .
O1 C9 C1 C2 36.5(9) .
O2 C9 C1 S1 24.5(7) .
O1 C9 C1 S1 -151.6(5) .
C3 S1 C1 C2 -7.3(5) .
C3 S1 C1 C9 179.4(4) .
C9 C1 C2 C10 -5.0(10) .
S1 C1 C2 C10 -176.7(4) .
C9 C1 C2 S2 167.9(5) .
S1 C1 C2 S2 -3.8(6) .
O3 C10 C2 C1 -33.1(8) .
O4 C10 C2 C1 150.3(6) .
O3 C10 C2 S2 153.7(4) .
O4 C10 C2 S2 -22.9(6) .
C3 S2 C2 C1 12.9(5) .
C3 S2 C2 C10 -172.9(4) .
C2 S2 C3 C4 166.6(5) .
C2 S2 C3 S1 -17.4(3) .
C1 S1 C3 C4 -168.2(5) .
C1 S1 C3 S2 15.9(4) .
S2 C3 C4 S4 2.1(7) .
S1 C3 C4 S4 -173.6(3) .
S2 C3 C4 S3 -179.3(3) .
S1 C3 C4 S3 5.1(8) .
C6 S4 C4 C3 -173.6(5) .
C6 S4 C4 S3 7.6(4) .
C5 S3 C4 C3 172.8(5) .
C5 S3 C4 S4 -8.4(4) .
C7 S5 C5 C6 85.1(7) .
C7 S5 C5 S3 -91.5(5) .
C4 S3 C5 C6 6.2(6) .
C4 S3 C5 S5 -176.8(4) .
S5 C5 C6 S6B 13.5(9) .
S3 C5 C6 S6B -169.9(4) .
S5 C5 C6 S4 -178.6(4) .
S3 C5 C6 S4 -2.0(8) .
S5 C5 C6 S6A -14.8(9) .
S3 C5 C6 S6A 161.8(4) .
C8B S6B C6 C5 158.3(15) .
C8B S6B C6 S4 -9.1(16) .
C8B S6B C6 S6A -93.0(16) .
C4 S4 C6 C5 -3.4(6) .
C4 S4 C6 S6B 164.2(5) .
C4 S4 C6 S6A -168.6(4) .
C8A S6A C6 C5 157.6(8) .
C8A S6A C6 S6B 71.1(8) .
C8A S6A C6 S4 -38.4(8) .
Mg2 O5 C19 O6 24.1(8) .
Mg2 O5 C19 C11 -158.0(3) .
Mg1 O6 C19 O5 -170.5(5) .
Mg1 O6 C19 C11 11.6(9) .
O5 C19 C11 C12 101.6(6) .
O6 C19 C11 C12 -80.3(7) .
O5 C19 C11 S7 -77.3(5) .
O6 C19 C11 S7 100.9(5) .
C13 S7 C11 C12 -9.9(4) .
C13 S7 C11 C19 169.1(4) .
C19 C11 C12 C20 4.6(8) .
S7 C11 C12 C20 -176.5(4) .
C19 C11 C12 S8 -179.6(4) .
S7 C11 C12 S8 -0.8(6) .
O8 C20 C12 C11 163.2(5) .
O7 C20 C12 C11 -17.2(8) .
O8 C20 C12 S8 -12.6(6) .
O7 C20 C12 S8 167.1(4) .
C13 S8 C12 C11 11.0(4) .
C13 S8 C12 C20 -172.9(4) .
C11 S7 C13 C14 -161.2(5) .
C11 S7 C13 S8 17.3(3) .
C12 S8 C13 C14 161.0(5) .
C12 S8 C13 S7 -17.5(3) .
S7 C13 C14 S9 -2.8(7) .
S8 C13 C14 S9 178.9(3) .
S7 C13 C14 S10 179.2(3) .
S8 C13 C14 S10 0.9(7) .
C15 S9 C14 C13 164.7(5) .
C15 S9 C14 S10 -17.1(4) .
C16 S10 C14 C13 -164.4(5) .
C16 S10 C14 S9 17.5(3) .
C17 S11 C15 C16 -165.9(8) .
C17 S11 C15 S9 19.0(7) .
C14 S9 C15 C16 9.5(5) .
C14 S9 C15 S11 -175.0(4) .
S11 C15 C16 S12 -0.5(8) .
S9 C15 C16 S12 174.7(3) .
S11 C15 C16 S10 -173.9(3) .
S9 C15 C16 S10 1.3(6) .
C18 S12 C16 C15 118.1(6) .
C18 S12 C16 S10 -68.5(4) .
C14 S10 C16 C15 -11.3(5) .
C14 S10 C16 S12 174.7(4) .
