#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:33:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178608 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/19/4071948.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_4071948
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            'C47 H57 F Mg O4 S'
_chemical_formula_weight         761.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 115.113(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.988(3)
_cell_length_b                   20.691(2)
_cell_length_c                   20.122(2)
_cell_measurement_reflns_used    4136
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.921
_cell_measurement_theta_min      2.192
_cell_volume                     9420.2(17)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25229
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.363
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2544
_refine_ls_wR_factor_ref         0.2918
_reflns_number_gt                6082
_reflns_number_total             9245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800482j_si_004.cif
_cod_data_source_block           2e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        9420.1(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4071948
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Mg1 Mg 0.06121(4) 0.17848(5) 0.81086(5) 0.0498(3) Uani 1 1 d .
S1 S 0.14139(3) 0.31441(3) 0.81717(4) 0.0465(3) Uani 1 1 d .
F1 F 0.35163(12) 0.15566(17) 0.90475(19) 0.1442(15) Uani 1 1 d .
O1 O 0.02134(9) 0.17524(9) 0.70036(11) 0.0495(5) Uani 1 1 d .
O2 O 0.13594(8) 0.33920(10) 0.74084(11) 0.0502(5) Uani 1 1 d .
O3 O 0.09234(8) 0.27161(10) 0.80447(10) 0.0512(5) Uani 1 1 d .
O4 O 0.14894(10) 0.36618(11) 0.86641(12) 0.0618(6) Uani 1 1 d .
C1 C 0.05233(12) 0.18692(14) 0.65935(15) 0.0484(7) Uani 1 1 d .
C2 C 0.08170(14) 0.13716(15) 0.64019(18) 0.0599(8) Uani 1 1 d .
C3 C 0.11791(15) 0.15593(19) 0.60609(19) 0.0677(9) Uani 1 1 d .
H3B H 0.1387 0.1237 0.5948 0.081 Uiso 1 1 calc R
C4 C 0.12502(15) 0.21854(19) 0.58808(19) 0.0649(9) Uani 1 1 d .
C5 C 0.09099(14) 0.26500(17) 0.60155(17) 0.0576(8) Uani 1 1 d .
H5A H 0.0919 0.3072 0.5863 0.069 Uiso 1 1 calc R
C6 C 0.05553(12) 0.25055(14) 0.63712(15) 0.0473(7) Uani 1 1 d .
C7 C 0.01450(11) 0.30158(14) 0.64476(15) 0.0443(6) Uani 1 1 d .
H7A H 0.0064 0.2892 0.6866 0.053 Uiso 1 1 calc R
C8 C 0.03679(12) 0.37145(14) 0.65718(15) 0.0458(6) Uani 1 1 d .
C9 C -0.00231(13) 0.42166(15) 0.62485(16) 0.0542(7) Uani 1 1 d .
H9A H -0.0418 0.4117 0.5963 0.065 Uiso 1 1 calc R
C10 C 0.01453(16) 0.48614(16) 0.63300(18) 0.0620(8) Uani 1 1 d .
C11 C 0.07363(15) 0.49936(16) 0.6717(2) 0.0649(9) Uani 1 1 d .
H11A H 0.0857 0.5422 0.6747 0.078 Uiso 1 1 calc R
C12 C 0.11674(14) 0.45263(16) 0.70696(18) 0.0591(8) Uani 1 1 d .
C13 C 0.09536(12) 0.38934(14) 0.70249(15) 0.0491(7) Uani 1 1 d .
C14 C 0.20574(13) 0.26880(14) 0.84226(16) 0.0520(7) Uani 1 1 d .
C15 C 0.20821(15) 0.22239(17) 0.79408(19) 0.0680(9) Uani 1 1 d .
H15A H 0.1770 0.2169 0.7481 0.082 Uiso 1 1 calc R
C16 C 0.25847(18) 0.1842(2) 0.8162(3) 0.0883(13) Uani 1 1 d .
H16A H 0.2618 0.1528 0.7851 0.106 Uiso 1 1 calc R
C17 C 0.30294(17) 0.1937(2) 0.8845(3) 0.0904(14) Uani 1 1 d .
C18 C 0.30014(17) 0.2383(2) 0.9326(2) 0.0920(14) Uani 1 1 d .
H18A H 0.3309 0.2424 0.9792 0.110 Uiso 1 1 calc R
C19 C 0.25092(14) 0.27717(17) 0.91098(18) 0.0648(9) Uani 1 1 d .
H19A H 0.2483 0.3087 0.9424 0.078 Uiso 1 1 calc R
C20 C 0.07456(17) 0.06449(17) 0.6515(2) 0.0726(10) Uani 1 1 d .
C21 C 0.0988(8) 0.0456(3) 0.7244(5) 0.378(13) Uani 1 1 d .
H21A H 0.0835 0.0724 0.7513 0.567 Uiso 1 1 calc R
H21B H 0.1410 0.0500 0.7448 0.567 Uiso 1 1 calc R
H21C H 0.0888 0.0013 0.7278 0.567 Uiso 1 1 calc R
C22 C 0.0939(7) 0.0236(3) 0.6047(6) 0.260(7) Uani 1 1 d .
H22A H 0.0886 -0.0212 0.6129 0.391 Uiso 1 1 calc R
H22B H 0.1349 0.0317 0.6171 0.391 Uiso 1 1 calc R
H22C H 0.0707 0.0340 0.5540 0.391 Uiso 1 1 calc R
C23 C 0.0105(4) 0.0457(3) 0.6134(8) 0.265(7) Uani 1 1 d .
H23A H -0.0114 0.0678 0.6357 0.398 Uiso 1 1 calc R
H23B H 0.0068 -0.0002 0.6177 0.398 Uiso 1 1 calc R
H23C H -0.0047 0.0573 0.5625 0.398 Uiso 1 1 calc R
C24 C 0.16799(19) 0.2349(2) 0.5543(2) 0.0823(12) Uani 1 1 d .
C25 C 0.1433(5) 0.2219(11) 0.4803(6) 0.388(14) Uani 1 1 d .
H25A H 0.1710 0.2325 0.4604 0.582 Uiso 1 1 calc R
H25B H 0.1080 0.2472 0.4562 0.582 Uiso 1 1 calc R
H25C H 0.1335 0.1768 0.4725 0.582 Uiso 1 1 calc R
C26 C 0.1814(7) 0.3020(5) 0.5576(11) 0.357(12) Uani 1 1 d .
H26A H 0.2082 0.3096 0.5356 0.535 Uiso 1 1 calc R
H26B H 0.1993 0.3157 0.6079 0.535 Uiso 1 1 calc R
H26C H 0.1456 0.3260 0.5315 0.535 Uiso 1 1 calc R
C27 C 0.2206(5) 0.2013(7) 0.5858(9) 0.321(10) Uani 1 1 d .
H27A H 0.2456 0.2135 0.5626 0.482 Uiso 1 1 calc R
H27B H 0.2127 0.1558 0.5796 0.482 Uiso 1 1 calc R
H27C H 0.2399 0.2113 0.6372 0.482 Uiso 1 1 calc R
C28 C -0.03172(18) 0.54009(18) 0.5992(2) 0.0766(10) Uani 1 1 d .
C29 C -0.0051(3) 0.5993(4) 0.5891(8) 0.308(9) Uani 1 1 d .
H29A H -0.0352 0.6317 0.5680 0.462 Uiso 1 1 calc R
H29B H 0.0135 0.5914 0.5568 0.462 Uiso 1 1 calc R
H29C H 0.0239 0.6141 0.6357 0.462 Uiso 1 1 calc R
C30 C -0.0637(5) 0.5490(5) 0.6434(4) 0.253(7) Uani 1 1 d .
H30A H -0.0927 0.5824 0.6223 0.380 Uiso 1 1 calc R
H30B H -0.0367 0.5611 0.6922 0.380 Uiso 1 1 calc R
H30C H -0.0831 0.5094 0.6450 0.380 Uiso 1 1 calc R
C31 C -0.0732(4) 0.5238(4) 0.5236(4) 0.208(5) Uani 1 1 d .
H31A H -0.1016 0.5580 0.5038 0.312 Uiso 1 1 calc R
H31B H -0.0934 0.4843 0.5238 0.312 Uiso 1 1 calc R
H31C H -0.0519 0.5185 0.4941 0.312 Uiso 1 1 calc R
C32 C 0.18218(16) 0.47398(17) 0.7401(2) 0.0728(10) Uani 1 1 d .
C33 C 0.2282(2) 0.4245(3) 0.7768(4) 0.152(3) Uani 1 1 d .
H33A H 0.2665 0.4443 0.7946 0.228 Uiso 1 1 calc R
H33B H 0.2253 0.3911 0.7424 0.228 Uiso 1 1 calc R
H33C H 0.2226 0.4062 0.8172 0.228 Uiso 1 1 calc R
C34 C 0.1948(2) 0.5008(4) 0.6781(3) 0.142(3) Uani 1 1 d .
H34A H 0.2353 0.5145 0.6970 0.214 Uiso 1 1 calc R
H34B H 0.1694 0.5370 0.6562 0.214 Uiso 1 1 calc R
H34C H 0.1878 0.4679 0.6417 0.214 Uiso 1 1 calc R
C35 C 0.1924(3) 0.5283(4) 0.7955(4) 0.164(3) Uani 1 1 d .
H35A H 0.2331 0.5412 0.8157 0.246 Uiso 1 1 calc R
H35B H 0.1827 0.5134 0.8342 0.246 Uiso 1 1 calc R
H35C H 0.1678 0.5645 0.7714 0.246 Uiso 1 1 calc R
C36 C -0.04398(13) 0.29507(17) 0.57487(17) 0.0567(8) Uani 1 1 d .
H36A H -0.0567 0.2508 0.5688 0.085 Uiso 1 1 calc R
H36B H -0.0379 0.3086 0.5329 0.085 Uiso 1 1 calc R
H36C H -0.0737 0.3218 0.5794 0.085 Uiso 1 1 calc R
C37 C 0.13361(17) 0.13669(18) 0.9002(2) 0.0800(11) Uani 1 1 d .
H37A H 0.1684 0.1556 0.8980 0.096 Uiso 1 1 calc R
H37B H 0.1317 0.1547 0.9436 0.096 Uiso 1 1 calc R
C38 C 0.1485(3) 0.0698(3) 0.9177(4) 0.167(4) Uani 1 1 d .
H38A H 0.1465 0.0497 0.8731 0.201 Uiso 1 1 calc R
H38B H 0.1166 0.0513 0.9268 0.201 Uiso 1 1 calc R
C39 C 0.2045(4) 0.0466(3) 0.9782(4) 0.189(4) Uani 1 1 d .
H39A H 0.2355 0.0765 0.9818 0.227 Uiso 1 1 calc R
H39B H 0.1999 0.0502 1.0236 0.227 Uiso 1 1 calc R
C40 C 0.2243(7) -0.0141(7) 0.9755(8) 0.326(10) Uani 1 1 d .
H40A H 0.2610 -0.0211 1.0176 0.490 Uiso 1 1 calc R
H40B H 0.2301 -0.0189 0.9316 0.490 Uiso 1 1 calc R
H40C H 0.1956 -0.0450 0.9755 0.490 Uiso 1 1 calc R
C41 C 0.3960(18) 0.246(2) 0.741(3) 0.34(3) Uani 0.50 1 d P
C41' C 0.453(2) 0.3807(12) 0.719(3) 0.36(2) Uani 0.50 1 d P
C42 C 0.4120(18) 0.2681(19) 0.7998(16) 0.223(13) Uani 0.50 1 d P
C42' C 0.421(5) 0.3482(13) 0.773(3) 0.60(8) Uani 0.50 1 d P
C43 C 0.3750(12) 0.3211(15) 0.8030(17) 0.279(14) Uani 1 1 d .
C43' C 0.3735(18) 0.336(3) 0.7011(18) 0.39(3) Uani 0.50 1 d P
C44 C 0.3714(12) 0.3402(16) 0.852(3) 0.26(2) Uani 0.50 1 d P
C45 C 0.4213(12) 0.3384(11) 0.9180(17) 0.184(10) Uani 0.50 1 d P
C45' C 0.447(3) 0.311(2) 0.858(2) 0.42(5) Uani 0.50 1 d P
C46 C 0.4688(9) 0.3166(10) 0.9235(9) 0.247(7) Uani 1 1 d .
C47 C 0.4624(12) 0.2679(12) 0.860(2) 0.194(11) Uani 0.50 1 d P
C47' C 0.488(2) 0.3611(13) 0.849(4) 0.40(4) Uani 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'
F F 0.0171 0.0103 '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 O1 82.51(9) 2_556 .
O1 Mg1 O3 114.77(9) 2_556 .
O1 Mg1 O3 89.17(8) . .
O1 Mg1 C37 123.80(15) 2_556 .
O1 Mg1 C37 140.04(15) . .
O3 Mg1 C37 102.77(13) . .
O1 Mg1 Mg1 41.78(6) 2_556 2_556
O1 Mg1 Mg1 40.86(6) . 2_556
O3 Mg1 Mg1 103.04(6) . 2_556
C37 Mg1 Mg1 154.19(11) . 2_556
O4 S1 O3 116.01(14) . .
O4 S1 O2 111.60(13) . .
O3 S1 O2 108.21(11) . .
O4 S1 C14 111.96(14) . .
O3 S1 C14 109.17(13) . .
O2 S1 C14 98.43(13) . .
C1 O1 Mg1 138.83(17) . 2_556
C1 O1 Mg1 121.13(17) . .
Mg1 O1 Mg1 97.36(9) 2_556 .
C13 O2 S1 120.89(18) . .
S1 O3 Mg1 149.25(13) . .
O1 C1 C6 118.7(2) . .
O1 C1 C2 121.9(3) . .
C6 C1 C2 119.4(3) . .
C3 C2 C1 116.8(3) . .
C3 C2 C20 118.8(3) . .
C1 C2 C20 124.4(3) . .
C4 C3 C2 124.8(3) . .
C5 C4 C3 116.3(3) . .
C5 C4 C24 122.5(4) . .
C3 C4 C24 121.2(3) . .
C6 C5 C4 122.1(3) . .
C5 C6 C1 120.1(3) . .
C5 C6 C7 120.4(3) . .
C1 C6 C7 119.1(3) . .
C6 C7 C8 117.2(2) . .
C6 C7 C36 105.4(2) . .
C8 C7 C36 111.6(2) . .
C9 C8 C13 116.1(3) . .
C9 C8 C7 119.8(2) . .
C13 C8 C7 124.1(2) . .
C8 C9 C10 123.2(3) . .
C11 C10 C9 117.2(3) . .
C11 C10 C28 122.0(3) . .
C9 C10 C28 120.7(3) . .
C10 C11 C12 124.2(3) . .
C13 C12 C11 115.0(3) . .
C13 C12 C32 126.8(3) . .
C11 C12 C32 117.9(3) . .
C12 C13 C8 123.4(3) . .
C12 C13 O2 118.7(2) . .
C8 C13 O2 117.7(2) . .
C15 C14 C19 122.0(3) . .
C15 C14 S1 118.8(2) . .
C19 C14 S1 119.0(3) . .
C14 C15 C16 118.3(3) . .
C17 C16 C15 118.7(4) . .
F1 C17 C18 119.3(4) . .
F1 C17 C16 117.5(4) . .
C18 C17 C16 123.2(4) . .
C17 C18 C19 118.7(3) . .
C14 C19 C18 119.1(3) . .
C21 C20 C23 111.1(9) . .
C21 C20 C22 113.3(8) . .
C23 C20 C22 95.2(7) . .
C21 C20 C2 113.9(4) . .
C23 C20 C2 110.0(4) . .
C22 C20 C2 111.7(4) . .
C27 C24 C26 108.1(10) . .
C27 C24 C25 107.6(11) . .
C26 C24 C25 103.4(11) . .
C27 C24 C4 113.2(5) . .
C26 C24 C4 112.9(4) . .
C25 C24 C4 111.1(5) . .
C30 C28 C29 112.8(8) . .
C30 C28 C31 109.6(7) . .
C29 C28 C31 102.3(7) . .
C30 C28 C10 109.2(4) . .
C29 C28 C10 111.8(4) . .
C31 C28 C10 111.0(4) . .
C33 C32 C35 106.9(5) . .
C33 C32 C34 105.9(5) . .
C35 C32 C34 107.6(5) . .
C33 C32 C12 118.3(3) . .
C35 C32 C12 110.2(4) . .
C34 C32 C12 107.5(3) . .
C38 C37 Mg1 129.8(3) . .
C37 C38 C39 124.4(5) . .
C40 C39 C38 119.7(8) . .
C41 C42 C47 135(6) . .
C41 C42 C43 113(4) . .
C47 C42 C43 110(4) . .
C41 C42 C42' 95(3) . .
C47 C42 C42' 95(4) . .
C43 C42 C42' 58(4) . .
C43' C42' C47' 167(8) . .
C43' C42' C41' 81(3) . .
C47' C42' C41' 88(7) . .
C43' C42' C43 84(7) . .
C47' C42' C43 107(4) . .
C41' C42' C43 164(7) . .
C43' C42' C42 89(5) . .
C47' C42' C42 94(4) . .
C41' C42' C42 135(4) . .
C43 C42' C42 50(2) . .
C43' C42' C45' 135(6) . .
C47' C42' C45' 52(4) . .
C41' C42' C45' 136(8) . .
C43 C42' C45' 60(3) . .
C42 C42' C45' 48(2) . .
C44 C43 C42 127(4) . .
C44 C43 C45' 86(4) . .
C42 C43 C45' 54(2) . .
C44 C43 C42' 124(4) . .
C42 C43 C42' 71(3) . .
C45' C43 C42' 64(4) . .
C44 C43 C43' 150(4) . .
C42 C43 C43' 79(2) . .
C45' C43 C43' 104(3) . .
C42' C43 C43' 45(3) . .
C42' C43' C43 51(4) . .
C43 C44 C45 118(4) . .
C46 C45 C44 123(4) . .
C46 C45' C43 125(7) . .
C46 C45' C42' 148(5) . .
C43 C45' C42' 56(4) . .
C45' C46 C45 88(4) . .
C45' C46 C47 37(3) . .
C45 C46 C47 114(2) . .
C45' C46 C47' 50(4) . .
C45 C46 C47' 107(2) . .
C47 C46 C47' 69.9(15) . .
C42 C47 C46 118(3) . .
C42' C47' C46 98(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.979(2) 2_556
Mg1 O1 2.015(2) .
Mg1 O3 2.102(2) .
Mg1 C37 2.119(3) .
Mg1 Mg1 2.9997(18) 2_556
S1 O4 1.416(2) .
S1 O3 1.444(2) .
S1 O2 1.569(2) .
S1 C14 1.744(3) .
F1 C17 1.358(4) .
O1 C1 1.372(4) .
O1 Mg1 1.979(2) 2_556
O2 C13 1.427(3) .
C1 C6 1.403(4) .
C1 C2 1.410(4) .
C2 C3 1.403(5) .
C2 C20 1.543(5) .
C3 C4 1.377(6) .
C4 C5 1.384(5) .
C4 C24 1.533(5) .
C5 C6 1.388(4) .
C6 C7 1.524(4) .
C7 C8 1.531(4) .
C7 C36 1.545(4) .
C8 C9 1.385(4) .
C8 C13 1.406(4) .
C9 C10 1.388(4) .
C10 C11 1.373(5) .
C10 C28 1.542(5) .
C11 C12 1.396(4) .
C12 C13 1.403(4) .
C12 C32 1.545(4) .
C14 C15 1.384(5) .
C14 C19 1.375(4) .
C15 C16 1.387(5) .
C16 C17 1.366(6) .
C17 C18 1.360(6) .
C18 C19 1.377(5) .
C20 C21 1.384(9) .
C20 C23 1.503(9) .
C20 C22 1.492(9) .
C24 C27 1.381(9) .
C24 C26 1.423(11) .
C24 C25 1.375(11) .
C28 C30 1.437(8) .
C28 C29 1.450(8) .
C28 C31 1.470(8) .
C32 C33 1.481(6) .
C32 C35 1.526(7) .
C32 C34 1.517(7) .
C37 C38 1.437(6) .
C38 C39 1.492(8) .
C39 C40 1.359(12) .
C41 C42 1.17(5) .
C41' C42' 1.73(9) .
C42 C47 1.32(4) .
C42 C43 1.45(4) .
C42 C42' 1.79(5) .
C42' C43' 1.45(9) .
C42' C47' 1.74(10) .
C42' C43 1.61(9) .
C42' C45' 1.74(7) .
C43 C44 1.11(6) .
C43 C45' 1.69(6) .
C43 C43' 2.06(5) .
C44 C45 1.38(5) .
C45 C46 1.23(3) .
C45' C46 1.19(4) .
C46 C47 1.58(4) .
C46 C47' 1.98(7) .
