#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/19/4071949.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_4071949
loop_
_publ_author_name
'Wu, Jincai'
'Chen, Yi-Zhen'
'Hung, Wen-Chou'
'Lin, Chu-Chieh'
_publ_section_title
;
 Preparation, Characterization, and Catalytic Studies of Magnesium
 Phenoxides: Highly Active Initiators for Ring-Opening Polymerization
 ofl-Lactide
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4970
_journal_paper_doi               10.1021/om800482j
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C54.5 H58 Mg O5 S'
_chemical_formula_weight         849.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.389(2)
_cell_angle_beta                 116.6980(10)
_cell_angle_gamma                98.7810(10)
_cell_formula_units_Z            2
_cell_length_a                   14.1759(11)
_cell_length_b                   14.8279(12)
_cell_length_c                   15.2796(11)
_cell_measurement_reflns_used    5469
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.588
_cell_measurement_theta_min      2.568
_cell_volume                     2646.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14433
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.480
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         10261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.480
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          1.485
_refine_ls_shift/su_mean         0.057
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2469
_refine_ls_wR_factor_ref         0.2706
_reflns_number_gt                6718
_reflns_number_total             10261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800482j_si_005.cif
_cod_data_source_block           wqy5m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C54.50 H58 Mg O5 S'
_cod_database_code               4071949
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Mg1 Mg 0.39289(7) 0.44522(7) 0.41006(7) 0.0538(3) Uani 1 1 d .
S1 S 0.17331(6) 0.38082(6) 0.44441(6) 0.0599(3) Uani 1 1 d .
O1 O 0.32344(18) 0.39773(16) 0.26659(15) 0.0714(6) Uani 1 1 d .
O2 O 0.12415(17) 0.26722(14) 0.38239(15) 0.0601(5) Uani 1 1 d .
O3 O 0.27326(16) 0.41562(15) 0.44452(17) 0.0665(6) Uani 1 1 d .
O4 O 0.1807(2) 0.39950(19) 0.54308(17) 0.0804(7) Uani 1 1 d .
O5 O 0.48089(16) 0.58169(14) 0.49213(15) 0.0587(5) Uani 1 1 d .
C1 C 0.2769(2) 0.3369(2) 0.1678(2) 0.0530(7) Uani 1 1 d .
C2 C 0.3236(2) 0.3472(2) 0.1052(2) 0.0601(8) Uani 1 1 d .
C3 C 0.2682(3) 0.2805(2) 0.0022(2) 0.0638(8) Uani 1 1 d .
H3A H 0.2986 0.2868 -0.0394 0.077 Uiso 1 1 calc R
C4 C 0.1709(3) 0.2054(2) -0.0419(2) 0.0609(8) Uani 1 1 d .
C5 C 0.1290(2) 0.1981(2) 0.0233(2) 0.0569(7) Uani 1 1 d .
H5A H 0.0649 0.1476 -0.0029 0.068 Uiso 1 1 calc R
C6 C 0.1780(2) 0.2622(2) 0.1251(2) 0.0492(6) Uani 1 1 d .
C7 C 0.1308(2) 0.2513(2) 0.1953(2) 0.0544(7) Uani 1 1 d .
H7A H 0.1430 0.3174 0.2394 0.065 Uiso 1 1 calc R
C8 C 0.1913(2) 0.2000(2) 0.2689(2) 0.0512(6) Uani 1 1 d .
C9 C 0.2472(3) 0.1397(2) 0.2444(2) 0.0573(7) Uani 1 1 d .
H9A H 0.2538 0.1363 0.1859 0.069 Uiso 1 1 calc R
C10 C 0.2937(3) 0.0842(2) 0.3015(2) 0.0592(7) Uani 1 1 d .
C11 C 0.2815(3) 0.0907(2) 0.3885(2) 0.0649(8) Uani 1 1 d .
H11A H 0.3115 0.0528 0.4275 0.078 Uiso 1 1 calc R
C12 C 0.2279(3) 0.1499(2) 0.4205(2) 0.0588(7) Uani 1 1 d .
C13 C 0.1861(2) 0.2060(2) 0.3595(2) 0.0532(7) Uani 1 1 d .
C14 C 0.0695(3) 0.4229(2) 0.3681(2) 0.0611(8) Uani 1 1 d .
C15 C -0.0229(3) 0.4141(3) 0.3774(3) 0.0790(10) Uani 1 1 d .
H15A H -0.0297 0.3850 0.4226 0.095 Uiso 1 1 calc R
C16 C -0.1054(3) 0.4483(3) 0.3197(4) 0.0946(12) Uani 1 1 d .
H16A H -0.1687 0.4409 0.3252 0.113 Uiso 1 1 calc R
C17 C -0.0968(3) 0.4935(3) 0.2538(4) 0.0918(12) Uani 1 1 d .
C18 C -0.0015(4) 0.5036(3) 0.2465(3) 0.0912(11) Uani 1 1 d .
H18A H 0.0057 0.5347 0.2030 0.109 Uiso 1 1 calc R
C19 C 0.0816(3) 0.4689(3) 0.3018(3) 0.0774(10) Uani 1 1 d .
H19A H 0.1445 0.4755 0.2957 0.093 Uiso 1 1 calc R
C20 C 0.4320(3) 0.4260(3) 0.1480(3) 0.0870(12) Uani 1 1 d .
C21 C 0.4198(5) 0.5252(4) 0.1835(4) 0.134(2) Uani 1 1 d .
H21A H 0.3992 0.5297 0.2359 0.200 Uiso 1 1 calc R
H21B H 0.3634 0.5350 0.1246 0.200 Uiso 1 1 calc R
H21C H 0.4890 0.5745 0.2126 0.200 Uiso 1 1 calc R
C22 C 0.4654(4) 0.4240(4) 0.0643(4) 0.1236(19) Uani 1 1 d .
H22A H 0.4743 0.3616 0.0395 0.185 Uiso 1 1 calc R
H22B H 0.5340 0.4746 0.0947 0.185 Uiso 1 1 calc R
H22C H 0.4085 0.4347 0.0066 0.185 Uiso 1 1 calc R
C23 C 0.5266(3) 0.4140(5) 0.2391(4) 0.131(2) Uani 1 1 d .
H23A H 0.5086 0.4150 0.2928 0.197 Uiso 1 1 calc R
H23B H 0.5927 0.4667 0.2670 0.197 Uiso 1 1 calc R
H23C H 0.5385 0.3529 0.2154 0.197 Uiso 1 1 calc R
C24 C 0.1155(3) 0.1329(3) -0.1536(3) 0.0809(10) Uani 1 1 d .
C25 C 0.1296(17) 0.0422(7) -0.1538(7) 0.399(12) Uani 1 1 d .
H25A H 0.0950 -0.0022 -0.2249 0.599 Uiso 1 1 calc R
H25B H 0.0961 0.0173 -0.1187 0.599 Uiso 1 1 calc R
H25C H 0.2073 0.0489 -0.1179 0.599 Uiso 1 1 calc R
C26 C 0.1563(12) 0.1560(9) -0.2131(6) 0.404(12) Uani 1 1 d .
H26A H 0.1165 0.1062 -0.2818 0.606 Uiso 1 1 calc R
H26B H 0.2335 0.1605 -0.1807 0.606 Uiso 1 1 calc R
H26C H 0.1479 0.2177 -0.2188 0.606 Uiso 1 1 calc R
C27 C 0.0039(7) 0.1150(14) -0.2075(6) 0.430(15) Uani 1 1 d .
H27A H -0.0264 0.0707 -0.2779 0.645 Uiso 1 1 calc R
H27B H -0.0125 0.1752 -0.2091 0.645 Uiso 1 1 calc R
H27C H -0.0283 0.0864 -0.1735 0.645 Uiso 1 1 calc R
C28 C 0.3519(3) 0.0162(3) 0.2678(3) 0.0787(10) Uani 1 1 d .
C29 C 0.4188(10) -0.0196(9) 0.3511(8) 0.303(8) Uani 1 1 d .
H29A H 0.4543 -0.0611 0.3267 0.454 Uiso 1 1 calc R
H29B H 0.3711 -0.0560 0.3677 0.454 Uiso 1 1 calc R
H29C H 0.4740 0.0351 0.4128 0.454 Uiso 1 1 calc R
C30 C 0.2721(7) -0.0648(7) 0.1753(9) 0.331(9) Uani 1 1 d .
H30A H 0.2304 -0.0415 0.1209 0.497 Uiso 1 1 calc R
H30B H 0.2228 -0.1017 0.1898 0.497 Uiso 1 1 calc R
H30C H 0.3092 -0.1057 0.1527 0.497 Uiso 1 1 calc R
C31 C 0.4295(11) 0.0662(7) 0.2445(12) 0.309(8) Uani 1 1 d .
H31A H 0.3910 0.0923 0.1916 0.464 Uiso 1 1 calc R
H31B H 0.4612 0.0208 0.2194 0.464 Uiso 1 1 calc R
H31C H 0.4874 0.1186 0.3070 0.464 Uiso 1 1 calc R
C32 C 0.2147(3) 0.1468(3) 0.5154(3) 0.0755(10) Uani 1 1 d .
C33 C 0.2337(5) 0.0543(3) 0.5384(4) 0.1178(17) Uani 1 1 d .
H33A H 0.1774 -0.0023 0.4799 0.177 Uiso 1 1 calc R
H33B H 0.2303 0.0558 0.6001 0.177 Uiso 1 1 calc R
H33C H 0.3053 0.0513 0.5498 0.177 Uiso 1 1 calc R
C34 C 0.3058(4) 0.2366(3) 0.6130(3) 0.1010(13) Uani 1 1 d .
H34A H 0.2992 0.2372 0.6729 0.152 Uiso 1 1 calc R
H34B H 0.2969 0.2956 0.5998 0.152 Uiso 1 1 calc R
H34C H 0.3777 0.2324 0.6265 0.152 Uiso 1 1 calc R
C35 C 0.0997(4) 0.1486(3) 0.4977(3) 0.0999(14) Uani 1 1 d .
H35A H 0.0440 0.0936 0.4367 0.150 Uiso 1 1 calc R
H35B H 0.0876 0.2081 0.4876 0.150 Uiso 1 1 calc R
H35C H 0.0956 0.1452 0.5579 0.150 Uiso 1 1 calc R
C36 C 0.0058(3) 0.1993(3) 0.1343(3) 0.0770(10) Uani 1 1 d .
H36A H -0.0190 0.1955 0.1826 0.115 Uiso 1 1 calc R
H36B H -0.0096 0.1345 0.0888 0.115 Uiso 1 1 calc R
H36C H -0.0323 0.2352 0.0931 0.115 Uiso 1 1 calc R
C37 C -0.1888(5) 0.5321(5) 0.1923(5) 0.144(2) Uani 1 1 d .
H37A H -0.2465 0.5197 0.2084 0.216 Uiso 1 1 calc R
H37B H -0.2184 0.4999 0.1185 0.216 Uiso 1 1 calc R
H37C H -0.1595 0.6012 0.2112 0.216 Uiso 1 1 calc R
C38 C 0.4686(3) 0.6697(2) 0.4762(3) 0.0799(10) Uani 1 1 d .
H38A H 0.4661 0.6669 0.4111 0.096 Uiso 1 1 calc R
H38B H 0.5335 0.7231 0.5326 0.096 Uiso 1 1 calc R
C39 C 0.3678(3) 0.6919(2) 0.4719(3) 0.0710(9) Uani 1 1 d .
C40 C 0.3114(4) 0.7361(4) 0.4045(4) 0.1169(16) Uani 1 1 d .
H40A H 0.3342 0.7491 0.3594 0.140 Uiso 1 1 calc R
C41 C 0.2219(6) 0.7612(6) 0.4030(7) 0.168(3) Uani 1 1 d .
H41A H 0.1845 0.7906 0.3564 0.202 Uiso 1 1 calc R
C42 C 0.1866(5) 0.7442(5) 0.4676(7) 0.145(2) Uani 1 1 d .
H42A H 0.1264 0.7625 0.4667 0.175 Uiso 1 1 calc R
C43 C 0.2404(5) 0.7002(4) 0.5335(5) 0.1289(19) Uani 1 1 d .
H43A H 0.2165 0.6875 0.5780 0.155 Uiso 1 1 calc R
C44 C 0.3309(4) 0.6737(3) 0.5361(4) 0.0976(13) Uani 1 1 d .
H44A H 0.3668 0.6431 0.5820 0.117 Uiso 1 1 calc R
C45 C 0.4272(12) 0.7607(10) 1.0966(11) 0.252(5) Uiso 1 1 d .
C46 C 0.3990(17) 0.7766(14) 1.0067(16) 0.176(5) Uiso 0.50 1 d P
C47 C 0.2876(8) 0.7638(7) 0.9315(7) 0.179(3) Uiso 1 1 d .
C48 C 0.2596(18) 0.8127(15) 0.8475(16) 0.204(7) Uiso 0.50 1 d P
C49 C 0.3395(15) 0.8547(11) 0.8400(12) 0.285(6) Uiso 1 1 d .
C50 C 0.448(2) 0.8597(18) 0.907(2) 0.245(9) Uiso 0.50 1 d P
C51 C 0.4749(11) 0.8482(9) 1.0135(10) 0.227(4) Uiso 1 1 d .
C52 C 0.3640(15) 0.8215(12) 0.9306(13) 0.158(5) Uiso 0.50 1 d P
C53 C 0.3223(13) 0.7250(10) 1.0161(12) 0.144(4) Uiso 0.50 1 d P
C54 C 0.5041(14) 0.8265(12) 1.1064(13) 0.158(5) Uiso 0.50 1 d P
C55 C 0.1042(13) 0.6476(10) 0.0949(11) 0.255(5) Uiso 1 1 d .
C56 C 0.0046(16) 0.6169(13) 0.0352(13) 0.140(4) Uiso 0.50 1 d P
C57 C -0.0568(13) 0.5556(11) -0.0183(11) 0.100(3) Uiso 0.50 1 d P
C58 C 0.0439(13) 0.5607(10) 0.0332(11) 0.136(4) Uiso 0.50 1 d P
C59 C 0.0961(11) 0.4873(12) 0.0486(10) 0.101(3) Uiso 0.50 1 d P
C60 C 0.1376(15) 0.5524(15) 0.0943(14) 0.164(5) Uiso 0.50 1 d P
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
O1 Mg1 O5 127.73(11) . 2_666
O1 Mg1 O5 121.45(10) . .
O5 Mg1 O5 84.65(9) 2_666 .
O1 Mg1 O3 105.91(10) . .
O5 Mg1 O3 106.92(10) 2_666 .
O5 Mg1 O3 107.93(9) . .
O1 Mg1 Mg1 140.03(9) . 2_666
O5 Mg1 Mg1 42.60(6) 2_666 2_666
O5 Mg1 Mg1 42.05(6) . 2_666
O3 Mg1 Mg1 113.90(8) . 2_666
O4 S1 O3 117.26(14) . .
O4 S1 O2 108.29(13) . .
O3 S1 O2 108.46(11) . .
O4 S1 C14 108.70(14) . .
O3 S1 C14 111.06(14) . .
O2 S1 C14 101.94(13) . .
C1 O1 Mg1 161.6(2) . .
C13 O2 S1 124.40(17) . .
S1 O3 Mg1 166.99(15) . .
C38 O5 Mg1 130.5(2) . 2_666
C38 O5 Mg1 133.2(2) . .
Mg1 O5 Mg1 95.35(9) 2_666 .
O1 C1 C6 118.8(2) . .
O1 C1 C2 121.6(3) . .
C6 C1 C2 119.6(3) . .
C3 C2 C1 117.4(3) . .
C3 C2 C20 120.7(3) . .
C1 C2 C20 121.9(3) . .
C4 C3 C2 124.3(3) . .
C3 C4 C5 115.9(3) . .
C3 C4 C24 122.3(3) . .
C5 C4 C24 121.8(3) . .
C6 C5 C4 123.1(3) . .
C5 C6 C1 119.7(3) . .
C5 C6 C7 121.8(3) . .
C1 C6 C7 118.4(2) . .
C6 C7 C8 112.0(2) . .
C6 C7 C36 113.4(2) . .
C8 C7 C36 109.8(2) . .
C9 C8 C13 116.8(3) . .
C9 C8 C7 120.6(2) . .
C13 C8 C7 122.4(2) . .
C8 C9 C10 123.5(3) . .
C9 C10 C11 116.6(3) . .
C9 C10 C28 120.7(3) . .
C11 C10 C28 122.6(3) . .
C12 C11 C10 124.4(3) . .
C11 C12 C13 115.0(3) . .
C11 C12 C32 119.5(3) . .
C13 C12 C32 125.5(3) . .
C12 C13 C8 123.6(3) . .
C12 C13 O2 120.0(2) . .
C8 C13 O2 116.2(2) . .
C15 C14 C19 120.6(3) . .
C15 C14 S1 118.2(3) . .
C19 C14 S1 121.1(2) . .
C16 C15 C14 119.6(4) . .
C15 C16 C17 121.6(4) . .
C16 C17 C18 118.3(4) . .
C16 C17 C37 120.3(4) . .
C18 C17 C37 121.4(5) . .
C19 C18 C17 121.6(4) . .
C18 C19 C14 118.3(3) . .
C21 C20 C23 109.2(4) . .
C21 C20 C2 109.8(4) . .
C23 C20 C2 111.2(3) . .
C21 C20 C22 106.7(4) . .
C23 C20 C22 107.3(4) . .
C2 C20 C22 112.4(3) . .
C27 C24 C26 108.2(9) . .
C27 C24 C25 104.6(11) . .
C26 C24 C25 103.9(9) . .
C27 C24 C4 113.0(4) . .
C26 C24 C4 115.5(4) . .
C25 C24 C4 110.7(4) . .
C30 C28 C31 107.7(8) . .
C30 C28 C29 109.6(8) . .
C31 C28 C29 105.6(7) . .
C30 C28 C10 109.7(4) . .
C31 C28 C10 111.4(4) . .
C29 C28 C10 112.5(4) . .
C35 C32 C33 107.8(3) . .
C35 C32 C12 113.0(3) . .
C33 C32 C12 110.6(3) . .
C35 C32 C34 110.1(3) . .
C33 C32 C34 107.8(3) . .
C12 C32 C34 107.5(3) . .
O5 C38 C39 114.4(3) . .
C44 C39 C40 117.6(4) . .
C44 C39 C38 122.4(3) . .
C40 C39 C38 119.9(4) . .
C41 C40 C39 120.6(5) . .
C42 C41 C40 121.5(6) . .
C41 C42 C43 118.6(5) . .
C42 C43 C44 121.0(5) . .
C39 C44 C43 120.7(4) . .
C54 C45 C53 125.6(15) . .
C54 C45 C46 68.2(12) . .
C53 C45 C46 58.8(11) . .
C53 C46 C51 165.3(18) . .
C53 C46 C45 60.6(11) . .
C51 C46 C45 114.4(17) . .
C53 C46 C52 117.7(17) . .
C51 C46 C52 61.7(12) . .
C45 C46 C52 160.5(17) . .
C53 C46 C47 64.3(12) . .
C51 C46 C47 114.8(16) . .
C45 C46 C47 122.8(17) . .
C52 C46 C47 53.7(10) . .
C53 C46 C54 113.1(16) . .
C51 C46 C54 60.9(12) . .
C45 C46 C54 53.6(10) . .
C52 C46 C54 119.8(18) . .
C47 C46 C54 155.0(16) . .
C52 C47 C46 63.0(11) . .
C52 C47 C53 117.0(12) . .
C46 C47 C53 54.3(10) . .
C52 C47 C48 58.7(10) . .
C46 C47 C48 121.6(13) . .
C53 C47 C48 175.2(13) . .
C49 C48 C52 67.5(14) . .
C49 C48 C47 117.4(17) . .
C52 C48 C47 50.9(10) . .
C48 C49 C50 121.2(19) . .
C48 C49 C52 60.6(12) . .
C50 C49 C52 61.1(13) . .
C49 C50 C52 63.1(14) . .
C49 C50 C51 117.1(19) . .
C52 C50 C51 55.6(12) . .
C46 C51 C52 61.8(12) . .
C46 C51 C54 64.0(11) . .
C52 C51 C54 122.9(13) . .
C46 C51 C50 114.5(16) . .
C52 C51 C50 58.9(12) . .
C54 C51 C50 172.2(15) . .
C47 C52 C51 119.0(14) . .
C47 C52 C46 63.3(11) . .
C51 C52 C46 56.4(11) . .
C47 C52 C48 70.5(13) . .
C51 C52 C48 169.1(17) . .
C46 C52 C48 133.6(18) . .
C47 C52 C50 162.5(17) . .
C51 C52 C50 65.5(14) . .
C46 C52 C50 115.6(18) . .
C48 C52 C50 107.3(17) . .
C47 C52 C49 121.3(16) . .
C51 C52 C49 119.6(15) . .
C46 C52 C49 166.8(16) . .
C48 C52 C49 51.9(11) . .
C50 C52 C49 55.8(12) . .
C45 C53 C46 60.7(11) . .
C45 C53 C47 120.0(13) . .
C46 C53 C47 61.3(10) . .
C45 C54 C51 113.2(14) . .
C45 C54 C46 58.1(11) . .
C51 C54 C46 55.1(10) . .
C56 C55 C58 51.1(10) . .
C56 C55 C60 102.9(14) . .
C58 C55 C60 52.8(10) . .
C56 C55 C57 17.1(9) . .
C58 C55 C57 34.0(8) . .
C60 C55 C57 86.2(10) . .
C57 C56 C55 142.0(19) . .
C57 C56 C58 74.8(15) . .
C55 C56 C58 67.2(13) . .
C57 C56 C59 3.0(10) . 2_565
C55 C56 C59 140.7(15) . 2_565
C58 C56 C59 73.5(14) . 2_565
C59 C57 C56 172(2) 2_565 .
C59 C57 C58 121(2) 2_565 .
C56 C57 C58 55.2(12) . .
C59 C57 C60 8.5(15) 2_565 2_565
C56 C57 C60 169.0(15) . 2_565
C58 C57 C60 114.1(12) . 2_565
C59 C57 C58 51.5(15) 2_565 2_565
C56 C57 C58 123.9(15) . 2_565
C58 C57 C58 70.0(11) . 2_565
C60 C57 C58 45.1(7) 2_565 2_565
C59 C57 C55 155.1(19) 2_565 .
C56 C57 C55 20.9(11) . .
C58 C57 C55 34.3(8) . .
C60 C57 C55 148.4(10) 2_565 .
C58 C57 C55 103.7(10) 2_565 .
C56 C58 C57 50.0(11) . .
C56 C58 C55 61.7(12) . .
C57 C58 C55 111.7(15) . .
C56 C58 C60 134.9(19) . .
C57 C58 C60 166.3(15) . .
C55 C58 C60 75.1(14) . .
C56 C58 C59 169.0(15) . .
C57 C58 C59 131.5(13) . .
C55 C58 C59 115.5(15) . .
C60 C58 C59 40.5(9) . .
C56 C58 C59 69.4(14) . 2_565
C57 C58 C59 19.5(7) . 2_565
C55 C58 C59 131.0(15) . 2_565
C60 C58 C59 150.6(14) . 2_565
C59 C58 C59 112.1(10) . 2_565
C56 C58 C58 116.6(19) . 2_565
C57 C58 C58 67.7(12) . 2_565
C55 C58 C58 169.3(15) . 2_565
C60 C58 C58 103.4(15) . 2_565
C59 C58 C58 63.9(10) . 2_565
C59 C58 C58 48.2(8) 2_565 2_565
C56 C58 C57 157.5(16) . 2_565
C57 C58 C57 110.0(11) . 2_565
C55 C58 C57 136.8(15) . 2_565
C60 C58 C57 61.8(11) . 2_565
C59 C58 C57 21.6(6) . 2_565
C59 C58 C57 90.6(8) 2_565 2_565
C58 C58 C57 42.4(7) 2_565 2_565
C57 C59 C60 165(3) 2_565 .
C57 C59 C58 106.9(18) 2_565 .
C60 C59 C58 62.1(13) . .
C57 C59 C58 39.2(14) 2_565 2_565
C60 C59 C58 128.2(16) . 2_565
C58 C59 C58 67.9(10) . 2_565
C57 C59 C56 4.6(15) 2_565 2_565
C60 C59 C56 165.1(17) . 2_565
C58 C59 C56 104.3(11) . 2_565
C58 C59 C56 37.1(7) 2_565 2_565
C59 C60 C58 77.4(16) . .
C59 C60 C55 129.6(19) . .
C58 C60 C55 52.2(10) . .
C59 C60 C57 6.0(11) . 2_565
C58 C60 C57 73.1(12) . 2_565
C55 C60 C57 125.2(13) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.831(2) .
Mg1 O5 1.925(2) 2_666
Mg1 O5 1.946(2) .
Mg1 O3 2.009(2) .
Mg1 Mg1 2.8619(18) 2_666
S1 O4 1.415(2) .
S1 O3 1.431(2) .
S1 O2 1.573(2) .
S1 C14 1.736(3) .
O1 C1 1.332(3) .
O2 C13 1.441(3) .
O5 C38 1.408(4) .
O5 Mg1 1.925(2) 2_666
C1 C6 1.401(4) .
C1 C2 1.410(4) .
C2 C3 1.396(4) .
C2 C20 1.524(4) .
C3 C4 1.384(4) .
C4 C5 1.387(4) .
C4 C24 1.520(4) .
C5 C6 1.377(4) .
C6 C7 1.525(4) .
C7 C8 1.528(4) .
C7 C36 1.531(4) .
C8 C9 1.373(4) .
C8 C13 1.400(4) .
C9 C10 1.372(4) .
C10 C11 1.398(4) .
C10 C28 1.530(4) .
C11 C12 1.381(4) .
C12 C13 1.398(4) .
C12 C32 1.553(4) .
C14 C15 1.370(4) .
C14 C19 1.410(5) .
C15 C16 1.371(5) .
C16 C17 1.377(6) .
C17 C18 1.393(6) .
C17 C37 1.518(6) .
C18 C19 1.369(5) .
C20 C21 1.502(7) .
C20 C23 1.511(5) .
C20 C22 1.546(5) .
C24 C27 1.357(9) .
C24 C26 1.359(8) .
C24 C25 1.390(10) .
C28 C30 1.423(8) .
C28 C31 1.456(8) .
C28 C29 1.486(8) .
C32 C35 1.533(6) .
C32 C33 1.532(5) .
C32 C34 1.557(5) .
C38 C39 1.491(5) .
C39 C44 1.363(5) .
C39 C40 1.373(5) .
C40 C41 1.368(8) .
C41 C42 1.347(8) .
C42 C43 1.345(8) .
C43 C44 1.385(6) .
C45 C54 1.272(17) .
C45 C53 1.340(16) .
C45 C46 1.342(19) .
C46 C53 1.32(2) .
C46 C51 1.34(2) .
C46 C52 1.42(2) .
C46 C47 1.421(19) .
C46 C54 1.47(2) .
C47 C52 1.282(17) .
C47 C53 1.459(15) .
C47 C48 1.56(2) .
C48 C49 1.27(2) .
C48 C52 1.41(2) .
C49 C50 1.39(2) .
C49 C52 1.50(2) .
C50 C52 1.47(3) .
C50 C51 1.56(3) .
C51 C52 1.416(18) .
C51 C54 1.426(16) .
C55 C56 1.214(18) .
C55 C58 1.271(16) .
C55 C60 1.56(2) .
C55 C57 2.10(2) .
C56 C57 1.001(17) .
C56 C58 1.073(17) .
C56 C59 1.66(2) 2_565
C57 C59 0.666(14) 2_565
C57 C58 1.261(17) .
C57 C60 1.59(2) 2_565
C57 C58 1.731(18) 2_565
C58 C60 1.282(19) .
C58 C59 1.416(16) .
C58 C59 1.705(19) 2_565
C58 C58 1.76(3) 2_565
C58 C57 1.731(18) 2_565
C59 C57 0.666(14) 2_565
C59 C60 0.942(17) .
C59 C58 1.705(19) 2_565
C59 C56 1.66(2) 2_565
C60 C57 1.59(2) 2_565
