#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/19/4071951.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_4071951
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            'C52.5 H58.5 Cl Mg O5 S'
_chemical_formula_weight         861.31
_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                103.167(2)
_cell_angle_beta                 116.353(2)
_cell_angle_gamma                100.663(2)
_cell_formula_units_Z            2
_cell_length_a                   13.9706(11)
_cell_length_b                   14.9301(12)
_cell_length_c                   15.4703(13)
_cell_measurement_reflns_used    3832
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.799
_cell_measurement_theta_min      2.508
_cell_volume                     2659.8(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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14602
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.0613
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             917
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1932
_reflns_number_gt                5431
_reflns_number_total             10328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800482j_si_007.cif
_cod_data_source_block           wqy10m
_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        'C52.50 H58.50 Cl Mg O5 S'
_cod_database_code               4071951
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 0.88990(7) 0.94709(6) 0.41099(6) 0.0510(3) Uani 1 1 d .
Cl1 Cl 0.30175(12) 1.03999(12) 0.16362(14) 0.1690(6) Uani 1 1 d .
S1 S 0.65708(6) 0.87832(5) 0.43320(5) 0.0616(2) Uani 1 1 d .
O1 O 0.81835(16) 0.90079(14) 0.27047(13) 0.0654(5) Uani 1 1 d .
O2 O 0.60611(15) 0.76529(13) 0.37171(14) 0.0594(5) Uani 1 1 d .
O3 O 0.76393(15) 0.91460(13) 0.44032(14) 0.0638(5) Uani 1 1 d .
O4 O 0.6559(2) 0.89548(17) 0.52625(15) 0.0850(7) Uani 1 1 d .
O5 O 0.98416(15) 1.08185(12) 0.49331(13) 0.0550(5) Uani 1 1 d .
C1 C 0.7760(2) 0.84355(18) 0.17346(18) 0.0486(6) Uani 1 1 d .
C2 C 0.8291(2) 0.8586(2) 0.11684(19) 0.0536(7) Uani 1 1 d .
C3 C 0.7780(2) 0.7944(2) 0.0154(2) 0.0571(7) Uani 1 1 d .
H3A H 0.8132 0.8040 -0.0220 0.068 Uiso 1 1 calc R
C4 C 0.6779(2) 0.71741(19) -0.03262(19) 0.0537(7) Uani 1 1 d .
C5 C 0.6273(2) 0.70517(19) 0.02526(19) 0.0523(7) Uani 1 1 d .
H5A H 0.5599 0.6544 -0.0046 0.063 Uiso 1 1 calc R
C6 C 0.6741(2) 0.76638(18) 0.12647(18) 0.0469(6) Uani 1 1 d .
C7 C 0.6201(2) 0.7508(2) 0.19075(19) 0.0519(7) Uani 1 1 d .
H7A H 0.6306 0.8156 0.2333 0.062 Uiso 1 1 calc R
C8 C 0.6779(2) 0.70076(19) 0.26414(19) 0.0495(6) Uani 1 1 d .
C9 C 0.7362(2) 0.6414(2) 0.2425(2) 0.0570(7) Uani 1 1 d .
H9A H 0.7444 0.6375 0.1855 0.068 Uiso 1 1 calc R
C10 C 0.7822(2) 0.5881(2) 0.3019(2) 0.0604(7) Uani 1 1 d .
C11 C 0.7660(3) 0.5925(2) 0.3846(2) 0.0637(8) Uani 1 1 d .
H11A H 0.7948 0.5549 0.4237 0.076 Uiso 1 1 calc R
C12 C 0.7095(2) 0.6496(2) 0.4126(2) 0.0608(8) Uani 1 1 d .
C13 C 0.6697(2) 0.70551(19) 0.35181(19) 0.0532(7) Uani 1 1 d .
C14 C 0.5584(2) 0.9229(2) 0.3541(2) 0.0622(8) Uani 1 1 d .
C15 C 0.5763(3) 0.9646(2) 0.2894(3) 0.0727(9) Uani 1 1 d .
H15A H 0.6414 0.9684 0.2856 0.087 Uiso 1 1 calc R
C16 C 0.4968(3) 1.0005(3) 0.2306(3) 0.0888(10) Uani 1 1 d .
H16A H 0.5077 1.0286 0.1865 0.107 Uiso 1 1 calc R
C17 C 0.4015(3) 0.9946(3) 0.2375(4) 0.0982(12) Uani 1 1 d .
C18 C 0.3848(4) 0.9550(3) 0.3043(4) 0.1085(14) Uani 1 1 d .
H18A H 0.3207 0.9533 0.3094 0.130 Uiso 1 1 calc R
C19 C 0.4632(3) 0.9182(3) 0.3633(3) 0.0881(11) Uani 1 1 d .
H19A H 0.4527 0.8910 0.4082 0.106 Uiso 1 1 calc R
C20 C 0.9416(3) 0.9417(3) 0.1654(2) 0.0761(9) Uani 1 1 d .
C21 C 0.9277(4) 1.0399(3) 0.2026(3) 0.1129(14) Uani 1 1 d .
H21A H 0.9033 1.0396 0.2516 0.169 Uiso 1 1 calc R
H21B H 0.8724 1.0508 0.1449 0.169 Uiso 1 1 calc R
H21C H 0.9988 1.0908 0.2346 0.169 Uiso 1 1 calc R
C22 C 1.0344(3) 0.9263(3) 0.2551(3) 0.1099(14) Uani 1 1 d .
H22A H 1.0433 0.8649 0.2310 0.165 Uiso 1 1 calc R
H22B H 1.0142 0.9264 0.3069 0.165 Uiso 1 1 calc R
H22C H 1.1042 0.9778 0.2840 0.165 Uiso 1 1 calc R
C23 C 0.9818(3) 0.9471(3) 0.0879(3) 0.1227(17) Uani 1 1 d .
H23A H 0.9924 0.8867 0.0632 0.184 Uiso 1 1 calc R
H23B H 1.0520 0.9994 0.1213 0.184 Uiso 1 1 calc R
H23C H 0.9259 0.9584 0.0308 0.184 Uiso 1 1 calc R
C24 C 0.6245(3) 0.6489(2) -0.1443(2) 0.0761(9) Uani 1 1 d .
C25 C 0.5211(5) 0.6716(5) -0.2112(3) 0.192(3) Uani 1 1 d .
H25A H 0.4868 0.6293 -0.2815 0.288 Uiso 1 1 calc R
H25B H 0.5428 0.7381 -0.2067 0.288 Uiso 1 1 calc R
H25C H 0.4679 0.6616 -0.1881 0.288 Uiso 1 1 calc R
C26 C 0.5845(7) 0.5461(3) -0.1544(4) 0.197(3) Uani 1 1 d .
H26A H 0.6479 0.5278 -0.1143 0.295 Uiso 1 1 calc R
H26B H 0.5475 0.5052 -0.2254 0.295 Uiso 1 1 calc R
H26C H 0.5323 0.5385 -0.1299 0.295 Uiso 1 1 calc R
C27 C 0.6988(5) 0.6622(4) -0.1878(3) 0.171(3) Uani 1 1 d .
H27A H 0.7649 0.6460 -0.1499 0.257 Uiso 1 1 calc R
H27B H 0.7210 0.7288 -0.1829 0.257 Uiso 1 1 calc R
H27C H 0.6590 0.6205 -0.2588 0.257 Uiso 1 1 calc R
C28 C 0.8459(3) 0.5242(2) 0.2739(3) 0.0799(10) Uani 1 1 d .
C29 C 0.9225(6) 0.5753(5) 0.2469(7) 0.220(4) Uani 1 1 d .
H29A H 0.9612 0.5336 0.2302 0.330 Uiso 1 1 calc R
H29B H 0.9768 0.6332 0.3043 0.330 Uiso 1 1 calc R
H29C H 0.8799 0.5925 0.1885 0.330 Uiso 1 1 calc R
C30 C 0.7641(5) 0.4359(4) 0.1858(7) 0.262(5) Uani 1 1 d .
H30A H 0.8036 0.3955 0.1684 0.393 Uiso 1 1 calc R
H30B H 0.7205 0.4534 0.1279 0.393 Uiso 1 1 calc R
H30C H 0.7146 0.4009 0.2033 0.393 Uiso 1 1 calc R
C31 C 0.9160(8) 0.4948(7) 0.3595(6) 0.278(6) Uani 1 1 d .
H31A H 0.9539 0.4551 0.3383 0.417 Uiso 1 1 calc R
H31B H 0.8686 0.4583 0.3780 0.417 Uiso 1 1 calc R
H31C H 0.9710 0.5517 0.4179 0.417 Uiso 1 1 calc R
C32 C 0.6935(3) 0.6467(2) 0.5053(2) 0.0745(9) Uani 1 1 d .
C33 C 0.7102(4) 0.5550(3) 0.5303(3) 0.1138(15) Uani 1 1 d .
H33A H 0.6540 0.4982 0.4724 0.171 Uiso 1 1 calc R
H33B H 0.7029 0.5559 0.5894 0.171 Uiso 1 1 calc R
H33C H 0.7841 0.5536 0.5448 0.171 Uiso 1 1 calc R
C34 C 0.5758(3) 0.6439(3) 0.4846(3) 0.1003(13) Uani 1 1 d .
H34A H 0.5611 0.7002 0.4688 0.150 Uiso 1 1 calc R
H34B H 0.5710 0.6436 0.5445 0.150 Uiso 1 1 calc R
H34C H 0.5208 0.5861 0.4272 0.150 Uiso 1 1 calc R
C35 C 0.7832(3) 0.7359(3) 0.6003(2) 0.1003(12) Uani 1 1 d .
H35A H 0.7737 0.7942 0.5866 0.150 Uiso 1 1 calc R
H35B H 0.8572 0.7345 0.6152 0.150 Uiso 1 1 calc R
H35C H 0.7746 0.7348 0.6583 0.150 Uiso 1 1 calc R
C36 C 0.4917(2) 0.6962(3) 0.1262(2) 0.0773(9) Uani 1 1 d .
H36A H 0.4630 0.6901 0.1713 0.116 Uiso 1 1 calc R
H36B H 0.4776 0.6325 0.0822 0.116 Uiso 1 1 calc R
H36C H 0.4548 0.7318 0.0849 0.116 Uiso 1 1 calc R
C37 C 0.9770(3) 1.1712(2) 0.4813(3) 0.0782(9) Uani 1 1 d .
H37A H 0.9856 1.1746 0.4232 0.094 Uiso 1 1 calc R
H37B H 1.0392 1.2235 0.5424 0.094 Uiso 1 1 calc R
C38 C 0.8680(3) 1.1874(2) 0.4644(3) 0.0704(9) Uani 1 1 d .
C39 C 0.8227(3) 1.1682(3) 0.5227(3) 0.0941(11) Uani 1 1 d .
H39A H 0.8575 1.1412 0.5721 0.113 Uiso 1 1 calc R
C40 C 0.7261(5) 1.1883(4) 0.5094(5) 0.1315(17) Uani 1 1 d .
H40A H 0.6967 1.1750 0.5503 0.158 Uiso 1 1 calc R
C41 C 0.6724(5) 1.2277(4) 0.4371(7) 0.159(3) Uani 1 1 d .
H41A H 0.6076 1.2422 0.4289 0.191 Uiso 1 1 calc R
C42 C 0.7158(5) 1.2445(5) 0.3788(6) 0.169(3) Uani 1 1 d .
H42A H 0.6796 1.2698 0.3282 0.202 Uiso 1 1 calc R
C43 C 0.8122(4) 1.2254(3) 0.3917(4) 0.1195(15) Uani 1 1 d .
H43A H 0.8406 1.2386 0.3502 0.143 Uiso 1 1 calc R
C44 C 0.348(3) 0.850(2) -0.089(2) 0.337(18) Uani 0.50 1 d P
H44A H 0.2684 0.8398 -0.1208 0.506 Uiso 0.50 1 calc PR
H44B H 0.3703 0.8225 -0.0354 0.506 Uiso 0.50 1 calc PR
H44C H 0.3644 0.8183 -0.1399 0.506 Uiso 0.50 1 calc PR
C45 C 0.3982(19) 0.9334(16) -0.0539(10) 0.214(4) Uani 1 1 d .
C46 C 0.4119(13) 1.0269(19) -0.0316(10) 0.170(5) Uani 1 1 d .
H46A H 0.3472 1.0449 -0.0552 0.204 Uiso 1 1 calc R
C47 C 0.490(3) 0.9035(11) -0.0211(15) 0.219(6) Uani 1 1 d .
H47A H 0.4842 0.8381 -0.0352 0.263 Uiso 1 1 calc R
C48 C 0.2406(11) 0.6081(10) 0.2641(10) 0.282(6) Uani 1 1 d .
C49 C 0.212(4) 0.632(3) 0.180(4) 0.274(18) Uani 0.50 1 d P
C49' C 0.151(3) 0.656(4) 0.185(4) 0.34(3) Uani 0.50 1 d P
C50' C 0.202(3) 0.698(3) 0.127(8) 0.65(10) Uani 0.50 1 d P
C50 C 0.152(4) 0.646(3) 0.122(2) 0.267(18) Uani 0.50 1 d P
C51 C 0.1282(18) 0.6983(16) 0.052(2) 0.330(11) Uani 1 1 d .
C52' C 0.111(4) 0.713(4) -0.029(3) 0.31(2) Uani 0.50 1 d P
C52 C 0.037(2) 0.677(2) -0.027(5) 0.36(3) Uani 0.50 1 d P
C53 C 0.0469(17) 0.7332(13) -0.1091(15) 0.277(6) Uani 1 1 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'
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'
Cl Cl 0.1484 0.1585 '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 127.74(9) . 2_776
O1 Mg1 O5 122.46(9) . .
O5 Mg1 O5 84.34(8) 2_776 .
O1 Mg1 O3 103.77(9) . .
O5 Mg1 O3 107.82(9) 2_776 .
O5 Mg1 O3 109.18(8) . .
O1 Mg1 Mg1 140.80(8) . 2_776
O5 Mg1 Mg1 42.28(6) 2_776 2_776
O5 Mg1 Mg1 42.05(6) . 2_776
O3 Mg1 Mg1 115.35(7) . 2_776
O4 S1 O3 117.43(13) . .
O4 S1 O2 108.47(12) . .
O3 S1 O2 108.54(11) . .
O4 S1 C14 108.33(14) . .
O3 S1 C14 110.17(13) . .
O2 S1 C14 102.90(12) . .
C1 O1 Mg1 162.19(19) . .
C13 O2 S1 124.55(15) . .
S1 O3 Mg1 165.25(13) . .
C37 O5 Mg1 129.56(18) . 2_776
C37 O5 Mg1 133.97(19) . .
Mg1 O5 Mg1 95.66(8) 2_776 .
O1 C1 C2 122.2(2) . .
O1 C1 C6 118.4(2) . .
C2 C1 C6 119.4(2) . .
C3 C2 C1 117.9(2) . .
C3 C2 C20 120.9(2) . .
C1 C2 C20 121.2(2) . .
C4 C3 C2 124.0(2) . .
C3 C4 C5 116.6(2) . .
C3 C4 C24 122.3(2) . .
C5 C4 C24 121.1(2) . .
C4 C5 C6 122.1(2) . .
C5 C6 C1 120.0(2) . .
C5 C6 C7 121.9(2) . .
C1 C6 C7 118.0(2) . .
C8 C7 C6 112.3(2) . .
C8 C7 C36 109.9(2) . .
C6 C7 C36 113.8(2) . .
C9 C8 C13 116.5(2) . .
C9 C8 C7 120.4(2) . .
C13 C8 C7 123.0(2) . .
C10 C9 C8 122.8(2) . .
C9 C10 C11 117.7(3) . .
C9 C10 C28 120.1(3) . .
C11 C10 C28 122.2(3) . .
C10 C11 C12 124.0(3) . .
C11 C12 C13 115.3(2) . .
C11 C12 C32 119.6(3) . .
C13 C12 C32 125.1(3) . .
C8 C13 C12 123.7(3) . .
C8 C13 O2 115.9(2) . .
C12 C13 O2 120.1(2) . .
C15 C14 C19 121.7(3) . .
C15 C14 S1 121.8(2) . .
C19 C14 S1 116.4(3) . .
C16 C15 C14 119.3(3) . .
C17 C16 C15 119.7(4) . .
C16 C17 C18 121.1(4) . .
C16 C17 Cl1 119.5(4) . .
C18 C17 Cl1 119.4(4) . .
C19 C18 C17 120.1(4) . .
C18 C19 C14 118.2(4) . .
C22 C20 C21 110.0(3) . .
C22 C20 C2 110.2(3) . .
C21 C20 C2 110.2(3) . .
C22 C20 C23 107.2(3) . .
C21 C20 C23 106.9(3) . .
C2 C20 C23 112.3(3) . .
C27 C24 C26 111.1(4) . .
C27 C24 C25 105.7(4) . .
C26 C24 C25 106.5(5) . .
C27 C24 C4 113.5(3) . .
C26 C24 C4 111.1(3) . .
C25 C24 C4 108.5(3) . .
C30 C28 C29 108.8(5) . .
C30 C28 C31 108.1(6) . .
C29 C28 C31 106.4(5) . .
C30 C28 C10 109.2(3) . .
C29 C28 C10 111.5(3) . .
C31 C28 C10 112.6(3) . .
C34 C32 C33 106.1(3) . .
C34 C32 C35 110.3(3) . .
C33 C32 C35 108.0(3) . .
C34 C32 C12 112.9(3) . .
C33 C32 C12 110.8(3) . .
C35 C32 C12 108.6(2) . .
O5 C37 C38 114.0(3) . .
C39 C38 C43 117.2(4) . .
C39 C38 C37 121.7(3) . .
C43 C38 C37 121.0(4) . .
C38 C39 C40 120.7(4) . .
C41 C40 C39 121.2(5) . .
C42 C41 C40 117.9(6) . .
C41 C42 C43 121.5(6) . .
C42 C43 C38 121.5(5) . .
C44 C45 C46 157(4) . .
C44 C45 C47 84(3) . .
C46 C45 C47 119.7(14) . .
C47 C46 C45 124.9(11) 2_675 .
C46 C47 C45 115.4(13) 2_675 .
C49 C48 C49' 35.9(17) . .
C49' C49 C50 56(4) . .
C49' C49 C48 94(5) . .
C50 C49 C48 147(6) . .
C49' C49 C50' 77(5) . .
C50 C49 C50' 40(3) . .
C48 C49 C50' 154(6) . .
C50 C49' C49 62(4) . .
C50 C49' C50' 34(3) . .
C49 C49' C50' 63(3) . .
C50 C49' C48 111(6) . .
C49 C49' C48 51(4) . .
C50' C49' C48 110(3) . .
C50 C50' C51 87(4) . .
C50 C50' C49 46(7) . .
C51 C50' C49 133(5) . .
C50 C50' C49' 35(6) . .
C51 C50' C49' 108(3) . .
C49 C50' C49' 40(5) . .
C50' C50 C49' 111(8) . .
C50' C50 C49 94(8) . .
C49' C50 C49 62(3) . .
C50' C50 C51 54(7) . .
C49' C50 C51 132(7) . .
C49 C50 C51 146(6) . .
C50' C51 C52 164(6) . .
C50' C51 C52' 140(6) . .
C52 C51 C52' 52(4) . .
C50' C51 C50 39(4) . .
C52 C51 C50 125(4) . .
C52' C51 C50 157(3) . .
C52 C52' C51 64(6) . .
C52 C52' C53 90(4) . .
C51 C52' C53 150(4) . .
C52' C52 C51 64(3) . .
C52' C52 C53 50(4) . .
C51 C52 C53 113(3) . .
C52' C53 C52 39(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.8257(19) .
Mg1 O5 1.932(2) 2_776
Mg1 O5 1.9410(19) .
Mg1 O3 2.0079(19) .
Mg1 Mg1 2.8709(16) 2_776
Cl1 C17 1.730(4) .
S1 O4 1.4116(19) .
S1 O3 1.4358(18) .
S1 O2 1.5756(19) .
S1 C14 1.748(3) .
O1 C1 1.332(3) .
O2 C13 1.446(3) .
O5 C37 1.404(3) .
O5 Mg1 1.9325(19) 2_776
C1 C2 1.404(3) .
C1 C6 1.406(3) .
C2 C3 1.399(4) .
C2 C20 1.542(4) .
C3 C4 1.386(4) .
C4 C5 1.387(3) .
C4 C24 1.534(4) .
C5 C6 1.390(3) .
C6 C7 1.523(3) .
C7 C8 1.515(4) .
C7 C36 1.541(4) .
C8 C9 1.392(4) .
C8 C13 1.398(3) .
C9 C10 1.373(4) .
C10 C11 1.383(4) .
C10 C28 1.535(4) .
C11 C12 1.387(4) .
C12 C13 1.399(4) .
C12 C32 1.555(4) .
C14 C15 1.378(4) .
C14 C19 1.391(4) .
C15 C16 1.376(5) .
C16 C17 1.372(5) .
C17 C18 1.382(6) .
C18 C19 1.377(5) .
C20 C22 1.523(5) .
C20 C21 1.529(5) .
C20 C23 1.544(4) .
C24 C27 1.475(5) .
C24 C26 1.479(5) .
C24 C25 1.512(6) .
C28 C30 1.463(6) .
C28 C29 1.464(6) .
C28 C31 1.477(7) .
C32 C34 1.519(5) .
C32 C33 1.534(5) .
C32 C35 1.536(4) .
C37 C38 1.502(4) .
C38 C39 1.363(5) .
C38 C43 1.367(5) .
C39 C40 1.372(6) .
C40 C41 1.371(8) .
C41 C42 1.332(8) .
C42 C43 1.366(7) .
C44 C45 1.17(3) .
C45 C46 1.314(14) .
C45 C47 1.359(17) .
C46 C47 1.307(14) 2_675
C47 C46 1.307(14) 2_675
C48 C49 1.33(4) .
C48 C49' 1.72(6) .
C49 C49' 1.01(5) .
C49 C50 1.01(5) .
C49 C50' 1.40(12) .
C49' C50 0.95(4) .
C49' C50' 1.54(13) .
C50' C50 0.91(8) .
C50' C51 1.17(10) .
C50 C51 1.44(4) .
C51 C52 1.23(5) .
C51 C52' 1.23(5) .
C52' C52 1.08(8) .
C52' C53 1.31(4) .
C52 C53 1.71(7) .
