Supplementary Material (ESI) for Chemical Communications
This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Friscic, Tomislav'
_publ_contact_author_email       tf253@cam.ac.uk

_publ_section_title              
;
Mechanochemistry of magnesium oxide revisited: facile
derivatisation of pharmaceuticals using coordination
and supramolecular chemistry
;
loop_
_publ_author_name
E.Chow
F.Strobridge
T.Friscic

data_Mg-ibu-LT
_database_code_depnum_ccdc_archive 'CCDC 776184'
#TrackingRef 'deposit-revised.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
magnesium ibuprofenate octahydrate
;
_chemical_name_common            'magnesium ibuprofenate octahydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C13 H34 O2) 8 (H2 O) Mg'
_chemical_formula_sum            'C26 H50 Mg O12'
_chemical_formula_weight         578.97

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.5483(2)
_cell_length_b                   10.7963(3)
_cell_length_c                   23.2598(7)
_cell_angle_alpha                80.677(2)
_cell_angle_beta                 85.513(2)
_cell_angle_gamma                88.711(2)
_cell_volume                     1617.63(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    18941
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_reflns_number            11796
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.53
_diffrn_reflns_theta_max         27.46
_reflns_number_total             7090
_reflns_number_gt                4826
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. Non-hydrogen atoms were
refined using the anisotropic model. Hydrogen atoms of hydrocarbon groups
were placed in positions calculated based on the stereochemical properties
of corresponding carbon atoms. Hydrogen atoms of water molecules were
located from the Fourier electron density difference map and their
coordinates were not refined. One of the two ibuprofenate anions in the
structure is disordered over two sites, with relative occupancies 0.74 and
0.26, determined in the course of refinement. An attempt was made to
make the refinement of the carbon atoms of the disordered molecules as
anisotroic as possible, however, the thermal parameters and coordinates of
atoms C10B and C2B had to be defined as identical to those of their
disordered counterparts C10A and C2A, respectively. Furthermore, the
anisotropical thermal parameters of the minor occupancy atoms C4B and C8B
were constrained using the SHELX command ISOR.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+1.1025P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7090
_refine_ls_number_parameters     418
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1675
_refine_ls_wR_factor_gt          0.1453
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.0000 1.0000 0.0000 0.0222(2) Uani 1 2 d S . .
Mg2 Mg 0.5000 0.5000 0.0000 0.0222(2) Uani 1 2 d S . .
O1 O 0.3199(2) 0.34994(15) 0.04123(7) 0.0345(4) Uani 1 1 d . . .
O2 O 0.7574(2) 0.39080(15) 0.00481(7) 0.0317(4) Uani 1 1 d . . .
O3 O 0.5570(2) 0.54353(14) 0.08058(7) 0.0304(4) Uani 1 1 d . . .
O4 O 0.0255(2) 1.03228(14) 0.08369(7) 0.0298(3) Uani 1 1 d . . .
O5 O -0.1526(2) 0.82835(14) 0.03406(7) 0.0301(4) Uani 1 1 d . . .
O6 O -0.2753(2) 1.09156(14) -0.00335(7) 0.0298(3) Uani 1 1 d . . .
O7 O 0.5225(2) 1.15473(15) 0.09762(7) 0.0368(4) Uani 1 1 d . . .
O8 O 0.0609(2) 0.65717(15) 0.10315(8) 0.0378(4) Uani 1 1 d . . .
O9 O 0.3410(2) 0.93784(14) 0.14887(7) 0.0327(4) Uani 1 1 d . A .
O10 O 0.4463(3) 0.78453(16) 0.10042(7) 0.0380(4) Uani 1 1 d . A .
O11 O 0.8845(3) 0.25827(15) 0.10664(7) 0.0337(4) Uani 1 1 d . . .
O12 O 0.8711(2) 0.43800(14) 0.14181(7) 0.0319(4) Uani 1 1 d . . .
C1 C 0.4837(4) 0.7035(2) 0.23848(10) 0.0338(5) Uani 1 1 d . . .
C11 C 0.5962(3) 0.7949(2) 0.19002(10) 0.0319(5) Uani 1 1 d . A .
H11 H 0.7091 0.7475 0.1714 0.038 Uiso 1 1 calc R . .
C12 C 0.6919(4) 0.9017(3) 0.21355(12) 0.0499(7) Uani 1 1 d . . .
H12A H 0.5848 0.9471 0.2338 0.075 Uiso 1 1 calc R A .
H12B H 0.7595 0.9592 0.1811 0.075 Uiso 1 1 calc R . .
H12C H 0.7930 0.8675 0.2410 0.075 Uiso 1 1 calc R . .
C13 C 0.4496(3) 0.8438(2) 0.14344(9) 0.0271(5) Uani 1 1 d . . .
C14 C 0.9663(3) 0.2005(2) 0.24111(10) 0.0290(5) Uani 1 1 d . . .
C15 C 1.0647(4) 0.1063(3) 0.27737(12) 0.0438(6) Uani 1 1 d . . .
H15 H 1.2015 0.0832 0.2665 0.053 Uiso 1 1 calc R . .
C16 C 0.9675(5) 0.0455(3) 0.32895(12) 0.0486(7) Uani 1 1 d . . .
H16 H 1.0398 -0.0168 0.3533 0.058 Uiso 1 1 calc R . .
C17 C 0.7661(5) 0.0743(2) 0.34558(11) 0.0426(6) Uani 1 1 d . . .
C18 C 0.6657(4) 0.1658(2) 0.30881(12) 0.0455(6) Uani 1 1 d . . .
H18 H 0.5267 0.1860 0.3187 0.055 Uiso 1 1 calc R . .
C19 C 0.7654(4) 0.2287(2) 0.25766(11) 0.0375(6) Uani 1 1 d . . .
H19 H 0.6940 0.2922 0.2337 0.045 Uiso 1 1 calc R . .
C20 C 0.6537(5) 0.0078(3) 0.40084(12) 0.0554(8) Uani 1 1 d . . .
H20A H 0.5594 0.0684 0.4172 0.066 Uiso 1 1 calc R . .
H20B H 0.7546 -0.0205 0.4299 0.066 Uiso 1 1 calc R . .
C21 C 0.5307(5) -0.1056(3) 0.39203(12) 0.0543(8) Uani 1 1 d . . .
H21 H 0.4530 -0.0798 0.3566 0.065 Uiso 1 1 calc R . .
C22 C 0.3736(7) -0.1448(4) 0.44412(15) 0.0826(12) Uani 1 1 d . . .
H22A H 0.2915 -0.2142 0.4363 0.124 Uiso 1 1 calc R . .
H22B H 0.2835 -0.0733 0.4497 0.124 Uiso 1 1 calc R . .
H22C H 0.4455 -0.1718 0.4795 0.124 Uiso 1 1 calc R . .
C23 C 0.6678(7) -0.2146(3) 0.38091(14) 0.0711(10) Uani 1 1 d . . .
H23A H 0.7604 -0.1890 0.3460 0.107 Uiso 1 1 calc R . .
H23B H 0.5838 -0.2846 0.3748 0.107 Uiso 1 1 calc R . .
H23C H 0.7483 -0.2409 0.4146 0.107 Uiso 1 1 calc R . .
C24 C 1.0843(3) 0.2714(2) 0.18719(10) 0.0301(5) Uani 1 1 d . . .
H24 H 1.1755 0.2099 0.1695 0.036 Uiso 1 1 calc R . .
C25 C 1.2194(4) 0.3716(3) 0.20362(12) 0.0468(7) Uani 1 1 d . . .
H25A H 1.1331 0.4340 0.2204 0.070 Uiso 1 1 calc R . .
H25B H 1.2992 0.4128 0.1686 0.070 Uiso 1 1 calc R . .
H25C H 1.3127 0.3322 0.2324 0.070 Uiso 1 1 calc R . .
C26 C 0.9372(3) 0.3283(2) 0.14186(9) 0.0261(4) Uani 1 1 d . . .
C2A C 0.5742(4) 0.5897(2) 0.25944(11) 0.0419(6) Uani 0.74 1 d P A 1
H2A H 0.7099 0.5701 0.2459 0.050 Uiso 0.74 1 calc PR A 1
C3A C 0.4612(10) 0.5035(5) 0.3011(3) 0.0503(14) Uani 0.74 1 d P A 1
H3A H 0.5232 0.4257 0.3159 0.060 Uiso 0.74 1 calc PR A 1
C4A C 0.2604(8) 0.5288(4) 0.32156(19) 0.0611(12) Uani 0.74 1 d P A 1
C5A C 0.1788(8) 0.6449(4) 0.3018(2) 0.0615(12) Uani 0.74 1 d P A 1
H5A H 0.0456 0.6651 0.3171 0.074 Uiso 0.74 1 calc PR A 1
C6A C 0.2799(9) 0.7323(8) 0.2613(4) 0.0447(15) Uani 0.74 1 d P A 1
H6A H 0.2172 0.8110 0.2483 0.054 Uiso 0.74 1 calc PR A 1
C7A C 0.1315(10) 0.4265(6) 0.3629(2) 0.0853(17) Uani 0.74 1 d P A 1
H7A1 H -0.0087 0.4607 0.3690 0.102 Uiso 0.74 1 calc PR A 1
H7A2 H 0.1207 0.3537 0.3424 0.102 Uiso 0.74 1 calc PR A 1
C8A C 0.1989(17) 0.3837(11) 0.4159(3) 0.176(5) Uani 0.74 1 d P A 1
H8A1 H 0.3226 0.3370 0.4025 0.211 Uiso 0.74 1 calc PR A 1
C9A C 0.2944(17) 0.4519(7) 0.4522(3) 0.162(4) Uani 0.74 1 d P A 1
H9A1 H 0.3440 0.3942 0.4853 0.243 Uiso 0.74 1 calc PR A 1
H9A2 H 0.1959 0.5114 0.4668 0.243 Uiso 0.74 1 calc PR A 1
H9A3 H 0.4101 0.4980 0.4301 0.243 Uiso 0.74 1 calc PR A 1
C10A C 0.0804(9) 0.2701(5) 0.45058(18) 0.122(2) Uani 0.74 1 d P A 1
H10A H 0.1482 0.2386 0.4863 0.183 Uiso 0.74 1 calc PR A 1
H10B H 0.0781 0.2037 0.4265 0.183 Uiso 0.74 1 calc PR A 1
H10C H -0.0603 0.2959 0.4610 0.183 Uiso 0.74 1 calc PR A 1
C2B C 0.5742(4) 0.5897(2) 0.25944(11) 0.0419(6) Uani 0.26 1 d P A 2
H2B H 0.6766 0.5569 0.2346 0.050 Uiso 0.26 1 calc PR A 2
C3B C 0.525(2) 0.5192(15) 0.3149(7) 0.037(3) Uani 0.26 1 d P A 2
H3B H 0.6110 0.4521 0.3305 0.044 Uiso 0.26 1 calc PR A 2
C4B C 0.3485(12) 0.5500(7) 0.3462(3) 0.0176(14) Uani 0.26 1 d PU A 2
C5B C 0.2524(15) 0.6595(10) 0.3265(4) 0.030(2) Uani 0.26 1 d P A 2
H5B H 0.1328 0.6863 0.3470 0.036 Uiso 0.26 1 calc PR A 2
C6B C 0.339(2) 0.735(2) 0.2724(11) 0.037(4) Uani 0.26 1 d P A 2
H6B H 0.2811 0.8161 0.2618 0.044 Uiso 0.26 1 calc PR A 2
C7B C 0.2673(14) 0.4666(7) 0.4009(3) 0.0260(18) Uani 0.26 1 d P A 2
H7B1 H 0.1898 0.5196 0.4261 0.031 Uiso 0.26 1 calc PR A 2
H7B2 H 0.3855 0.4300 0.4220 0.031 Uiso 0.26 1 calc PR A 2
C8B C 0.1256(14) 0.3566(7) 0.3929(4) 0.0233(16) Uani 0.26 1 d PU A 2
H8B1 H 0.1945 0.3077 0.3637 0.028 Uiso 0.26 1 calc PR A 2
C9B C -0.0754(14) 0.4061(9) 0.3724(4) 0.040(2) Uani 0.26 1 d P A 2
H9B1 H -0.0525 0.4641 0.3356 0.059 Uiso 0.26 1 calc PR A 2
H9B2 H -0.1460 0.4505 0.4019 0.059 Uiso 0.26 1 calc PR A 2
H9B3 H -0.1598 0.3362 0.3664 0.059 Uiso 0.26 1 calc PR A 2
C10B C 0.0804(9) 0.2701(5) 0.45058(18) 0.122(2) Uani 0.26 1 d P A 2
H10D H 0.2082 0.2309 0.4641 0.183 Uiso 0.26 1 calc PR A 2
H10E H -0.0147 0.2049 0.4452 0.183 Uiso 0.26 1 calc PR A 2
H10F H 0.0187 0.3188 0.4797 0.183 Uiso 0.26 1 calc PR A 2
H1O H 0.2216 0.3223 0.0329 0.050 Uiso 1 1 d . . .
H2O H 0.3699 0.2833 0.0665 0.050 Uiso 1 1 d . . .
H3O H 0.8031 0.3606 0.0386 0.050 Uiso 1 1 d . . .
H4O H 0.8274 0.3770 -0.0270 0.050 Uiso 1 1 d . . .
H5O H 0.5255 0.6127 0.0903 0.050 Uiso 1 1 d . . .
H6O H 0.6588 0.5209 0.1040 0.050 Uiso 1 1 d . . .
H7O H -0.0103 1.1066 0.0943 0.050 Uiso 1 1 d . . .
H8O H 0.1324 1.0026 0.1043 0.050 Uiso 1 1 d . . .
H9O H -0.2817 0.8294 0.0478 0.050 Uiso 1 1 d . . .
H10O H -0.0845 0.7776 0.0582 0.050 Uiso 1 1 d . . .
H11O H -0.3451 1.1143 0.0281 0.050 Uiso 1 1 d . . .
H12O H -0.3168 1.1322 -0.0375 0.050 Uiso 1 1 d . . .
H13O H 0.6351 1.1785 0.1138 0.050 Uiso 1 1 d . . .
H14O H 0.4719 1.0922 0.1227 0.050 Uiso 1 1 d . . .
H15O H 0.1682 0.6768 0.1165 0.050 Uiso 1 1 d . . .
H16O H -0.0030 0.5907 0.1224 0.050 Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mg1 0.0206(5) 0.0189(5) 0.0273(5) -0.0031(4) -0.0045(4) 0.0027(4)
Mg2 0.0203(5) 0.0187(5) 0.0273(5) -0.0017(4) -0.0035(4) 0.0026(4)
O1 0.0281(8) 0.0309(8) 0.0420(9) 0.0041(7) -0.0059(7) -0.0072(7)
O2 0.0313(8) 0.0326(8) 0.0300(8) -0.0026(7) -0.0036(6) 0.0124(7)
O3 0.0331(8) 0.0279(8) 0.0325(8) -0.0081(7) -0.0121(7) 0.0068(7)
O4 0.0323(8) 0.0283(8) 0.0305(8) -0.0079(6) -0.0086(6) 0.0086(7)
O5 0.0252(8) 0.0248(8) 0.0391(9) -0.0009(7) -0.0028(6) -0.0010(6)
O6 0.0253(8) 0.0319(8) 0.0325(8) -0.0061(7) -0.0049(6) 0.0095(6)
O7 0.0320(9) 0.0305(9) 0.0446(10) 0.0019(7) 0.0010(7) -0.0007(7)
O8 0.0300(8) 0.0304(9) 0.0504(10) 0.0019(7) -0.0040(7) -0.0020(7)
O9 0.0328(8) 0.0268(8) 0.0394(9) -0.0069(7) -0.0072(7) 0.0061(7)
O10 0.0430(10) 0.0350(9) 0.0400(9) -0.0142(8) -0.0157(8) 0.0143(8)
O11 0.0389(9) 0.0273(8) 0.0367(9) -0.0080(7) -0.0102(7) 0.0064(7)
O12 0.0319(8) 0.0240(8) 0.0411(9) -0.0053(7) -0.0110(7) 0.0035(7)
C1 0.0377(13) 0.0292(12) 0.0335(12) -0.0033(10) -0.0007(10) 0.0025(10)
C11 0.0267(11) 0.0386(13) 0.0287(11) 0.0012(10) -0.0055(9) 0.0021(10)
C12 0.0496(16) 0.0598(18) 0.0395(14) 0.0034(13) -0.0166(12) -0.0230(14)
C13 0.0241(10) 0.0254(11) 0.0310(11) -0.0010(9) -0.0052(9) -0.0004(9)
C14 0.0294(11) 0.0264(11) 0.0317(12) -0.0032(9) -0.0085(9) -0.0011(9)
C15 0.0340(13) 0.0435(15) 0.0490(15) 0.0103(12) -0.0104(11) 0.0031(11)
C16 0.0543(17) 0.0464(16) 0.0417(15) 0.0098(12) -0.0168(13) -0.0011(13)
C17 0.0605(17) 0.0365(14) 0.0307(13) -0.0051(10) -0.0019(12) -0.0045(13)
C18 0.0482(16) 0.0385(14) 0.0461(15) -0.0032(12) 0.0098(12) 0.0074(12)
C19 0.0371(13) 0.0325(12) 0.0397(13) 0.0016(10) 0.0002(10) 0.0068(10)
C20 0.082(2) 0.0488(17) 0.0326(14) -0.0038(12) 0.0061(14) -0.0052(16)
C21 0.071(2) 0.0527(17) 0.0354(14) 0.0013(13) 0.0038(14) -0.0107(16)
C22 0.100(3) 0.085(3) 0.053(2) 0.0066(19) 0.022(2) -0.025(2)
C23 0.113(3) 0.0494(18) 0.0462(18) -0.0011(14) 0.0096(18) -0.001(2)
C24 0.0221(10) 0.0322(12) 0.0344(12) 0.0012(9) -0.0064(9) 0.0033(9)
C25 0.0368(14) 0.0514(16) 0.0499(16) 0.0077(13) -0.0178(12) -0.0143(12)
C26 0.0200(10) 0.0253(11) 0.0311(11) 0.0012(9) -0.0034(8) 0.0011(8)
C2A 0.0535(16) 0.0311(13) 0.0392(14) -0.0028(11) -0.0001(12) 0.0069(12)
C3A 0.074(4) 0.026(2) 0.048(3) 0.000(2) 0.001(3) 0.007(3)
C4A 0.088(3) 0.046(2) 0.045(2) 0.0039(19) 0.005(2) -0.004(2)
C5A 0.058(3) 0.056(3) 0.060(3) 0.008(2) 0.022(2) 0.006(2)
C6A 0.030(4) 0.039(2) 0.058(4) 0.006(2) 0.006(3) 0.010(3)
C7A 0.104(5) 0.081(4) 0.068(3) -0.002(3) -0.001(3) -0.027(3)
C8A 0.231(11) 0.237(11) 0.052(4) 0.030(5) -0.030(5) -0.143(10)
C9A 0.285(12) 0.124(6) 0.077(5) 0.002(4) -0.024(6) -0.105(7)
C10A 0.171(5) 0.121(4) 0.063(3) 0.032(3) -0.013(3) -0.082(4)
C2B 0.0535(16) 0.0311(13) 0.0392(14) -0.0028(11) -0.0001(12) 0.0069(12)
C3B 0.044(7) 0.027(6) 0.042(8) -0.005(5) -0.020(5) -0.006(5)
C4B 0.020(2) 0.021(2) 0.013(2) -0.0026(19) -0.0098(19) -0.0081(19)
C5B 0.029(5) 0.047(6) 0.018(4) -0.010(4) -0.010(3) -0.013(4)
C6B 0.010(7) 0.037(6) 0.057(9) 0.016(6) -0.013(6) 0.004(6)
C7B 0.045(5) 0.017(4) 0.014(4) 0.008(3) -0.004(3) -0.019(4)
C8B 0.038(4) 0.011(3) 0.017(3) 0.006(3) 0.003(3) -0.008(3)
C9B 0.034(5) 0.036(5) 0.050(6) -0.007(4) -0.009(4) -0.018(4)
C10B 0.171(5) 0.121(4) 0.063(3) 0.032(3) -0.013(3) -0.082(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O6 2.0372(15) . ?
Mg1 O6 2.0372(15) 2_575 ?
Mg1 O4 2.0524(15) 2_575 ?
Mg1 O4 2.0524(15) . ?
Mg1 O5 2.1316(14) 2_575 ?
Mg1 O5 2.1316(14) . ?
Mg2 O2 2.0349(15) . ?
Mg2 O2 2.0349(15) 2_665 ?
Mg2 O3 2.0679(15) 2_665 ?
Mg2 O3 2.0679(15) . ?
Mg2 O1 2.0833(15) 2_665 ?
Mg2 O1 2.0833(15) . ?
O1 H1O 0.7669(15) . ?
O1 H2O 0.9234(16) . ?
O2 H3O 0.8735(15) . ?
O2 H4O 0.8714(15) . ?
O3 H5O 0.8317(15) . ?
O3 H6O 0.8985(15) . ?
O4 H7O 0.8979(15) . ?
O4 H8O 0.9029(15) . ?
O5 H9O 0.8807(15) . ?
O5 H10O 0.8621(15) . ?
O6 H11O 0.8975(15) . ?
O6 H12O 0.9015(15) . ?
O7 H13O 0.9137(17) . ?
O7 H14O 0.8707(15) . ?
O8 H15O 0.8351(16) . ?
O8 H16O 0.8778(15) . ?
O9 C13 1.244(3) . ?
O10 C13 1.274(3) . ?
O11 C26 1.272(3) . ?
O12 C26 1.252(3) . ?
C1 C6B 1.26(3) . ?
C1 C2A 1.385(3) . ?
C1 C6A 1.443(7) . ?
C1 C11 1.526(3) . ?
C11 C12 1.520(3) . ?
C11 C13 1.526(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C19 1.383(3) . ?
C14 C15 1.393(3) . ?
C14 C24 1.523(3) . ?
C15 C16 1.385(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(4) . ?
C17 C20 1.512(4) . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.529(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C23 1.507(5) . ?
C21 C22 1.538(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.526(3) . ?
C24 C26 1.529(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C2A C3A 1.407(7) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.398(8) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.375(6) . ?
C4A C7A 1.558(6) . ?
C5A C6A 1.364(9) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C8A 1.349(9) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A C9A 1.396(10) . ?
C8A C10A 1.543(8) . ?
C8A H8A1 1.0000 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C3B C4B 1.38(2) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.356(13) . ?
C4B C7B 1.502(10) . ?
C5B C6B 1.47(3) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B C8B 1.566(10) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B C9B 1.493(14) . ?
C8B H8B1 1.0000 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?

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
_geom_angle_publ_flag
O6 Mg1 O6 180.0 . 2_575 ?
O6 Mg1 O4 88.81(6) . 2_575 ?
O6 Mg1 O4 91.19(6) 2_575 2_575 ?
O6 Mg1 O4 91.19(6) . . ?
O6 Mg1 O4 88.81(6) 2_575 . ?
O4 Mg1 O4 180.000(16) 2_575 . ?
O6 Mg1 O5 90.07(6) . 2_575 ?
O6 Mg1 O5 89.93(6) 2_575 2_575 ?
O4 Mg1 O5 89.57(6) 2_575 2_575 ?
O4 Mg1 O5 90.43(6) . 2_575 ?
O6 Mg1 O5 89.93(6) . . ?
O6 Mg1 O5 90.07(6) 2_575 . ?
O4 Mg1 O5 90.43(6) 2_575 . ?
O4 Mg1 O5 89.57(6) . . ?
O5 Mg1 O5 180.0 2_575 . ?
O2 Mg2 O2 180.0 . 2_665 ?
O2 Mg2 O3 92.64(6) . 2_665 ?
O2 Mg2 O3 87.36(6) 2_665 2_665 ?
O2 Mg2 O3 87.36(6) . . ?
O2 Mg2 O3 92.64(6) 2_665 . ?
O3 Mg2 O3 180.00(2) 2_665 . ?
O2 Mg2 O1 88.69(6) . 2_665 ?
O2 Mg2 O1 91.31(6) 2_665 2_665 ?
O3 Mg2 O1 89.92(6) 2_665 2_665 ?
O3 Mg2 O1 90.08(6) . 2_665 ?
O2 Mg2 O1 91.31(6) . . ?
O2 Mg2 O1 88.69(6) 2_665 . ?
O3 Mg2 O1 90.08(6) 2_665 . ?
O3 Mg2 O1 89.92(6) . . ?
O1 Mg2 O1 180.00(9) 2_665 . ?
Mg2 O1 H1O 131.67(15) . . ?
Mg2 O1 H2O 123.26(12) . . ?
H1O O1 H2O 101.58(16) . . ?
Mg2 O2 H3O 120.67(13) . . ?
Mg2 O2 H4O 120.23(13) . . ?
H3O O2 H4O 119.01(17) . . ?
Mg2 O3 H5O 122.42(13) . . ?
Mg2 O3 H6O 131.90(13) . . ?
H5O O3 H6O 99.59(15) . . ?
Mg1 O4 H7O 121.27(12) . . ?
Mg1 O4 H8O 121.98(12) . . ?
H7O O4 H8O 106.81(15) . . ?
Mg1 O5 H9O 120.05(12) . . ?
Mg1 O5 H10O 114.22(12) . . ?
H9O O5 H10O 108.94(16) . . ?
Mg1 O6 H11O 123.27(12) . . ?
Mg1 O6 H12O 120.88(12) . . ?
H11O O6 H12O 113.46(16) . . ?
H13O O7 H14O 104.85(17) . . ?
H15O O8 H16O 116.46(19) . . ?
C6B C1 C2A 113.4(10) . . ?
C6B C1 C6A 19.3(9) . . ?
C2A C1 C6A 119.4(4) . . ?
C6B C1 C11 123.8(11) . . ?
C2A C1 C11 119.9(2) . . ?
C6A C1 C11 120.6(4) . . ?
C12 C11 C13 111.6(2) . . ?
C12 C11 C1 112.0(2) . . ?
C13 C11 C1 109.42(18) . . ?
C12 C11 H11 107.9 . . ?
C13 C11 H11 107.9 . . ?
C1 C11 H11 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O9 C13 O10 123.4(2) . . ?
O9 C13 C11 119.5(2) . . ?
O10 C13 C11 117.1(2) . . ?
C19 C14 C15 117.5(2) . . ?
C19 C14 C24 122.9(2) . . ?
C15 C14 C24 119.6(2) . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 121.0(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 117.8(2) . . ?
C18 C17 C20 119.8(3) . . ?
C16 C17 C20 122.4(3) . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C14 C19 C18 121.3(2) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C17 C20 C21 114.0(2) . . ?
C17 C20 H20A 108.7 . . ?
C21 C20 H20A 108.7 . . ?
C17 C20 H20B 108.7 . . ?
C21 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C23 C21 C20 111.9(3) . . ?
C23 C21 C22 110.9(3) . . ?
C20 C21 C22 111.2(3) . . ?
C23 C21 H21 107.6 . . ?
C20 C21 H21 107.6 . . ?
C22 C21 H21 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C24 C25 110.9(2) . . ?
C14 C24 C26 110.56(17) . . ?
C25 C24 C26 111.41(19) . . ?
C14 C24 H24 107.9 . . ?
C25 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 C26 O11 123.4(2) . . ?
O12 C26 C24 119.6(2) . . ?
O11 C26 C24 116.97(19) . . ?
C1 C2A C3A 118.7(3) . . ?
C1 C2A H2A 120.7 . . ?
C3A C2A H2A 120.7 . . ?
C4A C3A C2A 122.2(5) . . ?
C4A C3A H3A 118.9 . . ?
C2A C3A H3A 118.9 . . ?
C5A C4A C3A 117.6(4) . . ?
C5A C4A C7A 121.4(5) . . ?
C3A C4A C7A 120.9(5) . . ?
C6A C5A C4A 123.1(5) . . ?
C6A C5A H5A 118.5 . . ?
C4A C5A H5A 118.5 . . ?
C5A C6A C1 119.0(6) . . ?
C5A C6A H6A 120.5 . . ?
C1 C6A H6A 120.5 . . ?
C8A C7A C4A 117.8(6) . . ?
C8A C7A H7A1 107.9 . . ?
C4A C7A H7A1 107.9 . . ?
C8A C7A H7A2 107.9 . . ?
C4A C7A H7A2 107.9 . . ?
H7A1 C7A H7A2 107.2 . . ?
C7A C8A C9A 127.6(9) . . ?
C7A C8A C10A 114.5(7) . . ?
C9A C8A C10A 112.4(5) . . ?
C7A C8A H8A1 97.8 . . ?
C9A C8A H8A1 97.8 . . ?
C10A C8A H8A1 97.8 . . ?
C8A C9A H9A1 109.5 . . ?
C8A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C8A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C4B C3B H3B 120.8 . . ?
C5B C4B C3B 117.8(10) . . ?
C5B C4B C7B 120.9(8) . . ?
C3B C4B C7B 121.3(10) . . ?
C4B C5B C6B 117.7(12) . . ?
C4B C5B H5B 121.1 . . ?
C6B C5B H5B 121.1 . . ?
C1 C6B C5B 126.6(17) . . ?
C1 C6B H6B 116.7 . . ?
C5B C6B H6B 116.7 . . ?
C4B C7B C8B 116.7(6) . . ?
C4B C7B H7B1 108.1 . . ?
C8B C7B H7B1 108.1 . . ?
C4B C7B H7B2 108.1 . . ?
C8B C7B H7B2 108.1 . . ?
H7B1 C7B H7B2 107.3 . . ?
C9B C8B C7B 110.8(7) . . ?
C9B C8B H8B1 109.5 . . ?
C7B C8B H8B1 109.5 . . ?
C8B C9B H9B1 109.5 . . ?
C8B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C8B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.054

_vrf_PLAT220_Mg-ibu-LT           
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min)... 10.00 Ratio
RESPONSE: Aliphatic part of the molecule is still largely
disordered and exhibits significant thermal motion,
unlike central parts that are rigid, aromatic and included
in extensive hydrogen- and coordination bonding.
;

_vrf_PLAT222_Mg-ibu-LT           
;
PROBLEM: Large Non-Solvent H Ueq(max)/Ueq(min)... 8.68 Ratio
RESPONSE: Aliphatic part of the molecule is still
largely disordered and exhibits significant thermal motion,
unlike central parts that are rigid, aromatic and included
in extensive hydrogen- and coordination bonding.
;

_vrf_PLAT213_Mg-ibu-LT           
;
PROBLEM:
Atom C6B has ADP max/min Ratio ..... 4.10 prola
Atom C7B has ADP max/min Ratio .....3.90 prol
RESPONSE: Atoms C6B and C7B are members of a disordered group
with occupancy 0.24 and are very close to the major occupancy
components. A prolate thermal ellipsoid provides a more
truthful model than isotropic.
;

_vrf_PLAT242_Mg-ibu-LT           
;
PROBLEM:
Check Low Ueq as Compared to Neighbors for C7A
Check Low Ueq as Compared to Neighbors for C8B
RESPONSE: Inspection of the neighbour Ueq values
suggests that this warning results from the listed
atoms C7A and C8B having highly mobile neighbouring
groups.
;

data_Mg-ibu-RT
_database_code_depnum_ccdc_archive 'CCDC 776185'
#TrackingRef 'deposit-revised.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
magnesium ibuprofenate octahydrate
;
_chemical_name_common            'magnesium ibuprofenate octahydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H50 Mg O12'
_chemical_formula_weight         578.97

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.2437(17)
_cell_length_b                   6.461(3)
_cell_length_c                   23.564(5)
_cell_angle_alpha                94.04(3)
_cell_angle_beta                 90.56(2)
_cell_angle_gamma                117.13(4)
_cell_volume                     843.0(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    46
_cell_measurement_theta_min      8
_cell_measurement_theta_max      39

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             314
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.94671
_exptl_absorpt_correction_T_max  0.98912
_exptl_absorpt_process_details   'N.W. Alcock (1970). Cryst. Computing, p271'

_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Oxford Diffraction Xcalibur CCD
diffractometer
;
_diffrn_measurement_method       'omega scan'

_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6647
_diffrn_reflns_av_R_equivalents  0.1436
_diffrn_reflns_av_sigmaI/netI    0.1788
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         4.20
_diffrn_reflns_theta_max         27.22
_reflns_number_total             3563
_reflns_number_gt                1507
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD 170 (Oxford Diffraction, 2003)
;
_computing_cell_refinement       
;
CrysAlis RED 170 (Oxford Diffraction, 2003)
;
_computing_data_reduction        
;
CrysAlis RED 170 (Oxford Diffraction, 2003)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. All non-hydrogen atoms were
refined anisotropically. The atoms C10, C11, C12 and C13 that exhibit
high thermal motion and are likely to be heavily disordered have been
refined using the ISOR 0.05 constraint in SHELX. Attempts to resolve
the disorder were unsuccessful, as the Fourier difference electron density
map never displayed any features significant enough to justify the
modelling of a simple two- or three-component disorder. The molecular
disorder also required the aliphatic C-C distances to be constrained
to 1.55(1) A, and corresponding 1,3 distances to 2.80(5) A. Positions of
hydrogen atoms in hydrocarbon groups have been calculated using standard
rules based on the hybridisation of the parent carbon atom. Hydrogen atoms
of water molecules have been located from the Fourier difference map of
electron density.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1464P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3563
_refine_ls_number_parameters     179
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1616
_refine_ls_R_factor_gt           0.0922
_refine_ls_wR_factor_ref         0.2617
_refine_ls_wR_factor_gt          0.2316
_refine_ls_goodness_of_fit_ref   0.810
_refine_ls_restrained_S_all      0.841
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.0000 0.0000 0.0000 0.0420(5) Uani 1 2 d S . .
O1 O 0.3669(4) 0.1693(5) 0.00380(11) 0.0572(7) Uani 1 1 d . . .
O2 O 0.0120(4) 0.1561(5) 0.07953(12) 0.0579(8) Uani 1 1 d . . .
O3 O 0.0052(5) -0.2866(4) 0.03625(13) 0.0638(8) Uani 1 1 d . . .
O4 O 0.6538(5) 0.2798(6) 0.10059(14) 0.0786(10) Uani 1 1 d . . .
O5 O 0.4336(5) 0.4267(5) 0.14155(12) 0.0622(8) Uani 1 1 d . . .
O1W O 0.3965(5) -0.2107(5) 0.09969(15) 0.0764(10) Uani 1 1 d . . .
C1 C 0.5650(9) 0.2490(8) 0.2542(2) 0.0931(17) Uani 1 1 d D . .
H1 H 0.4279 0.2362 0.2351 0.112 Uiso 1 1 calc R . .
C2 C 0.7858(7) 0.3847(6) 0.23450(18) 0.0588(11) Uani 1 1 d D . .
C3 C 0.9858(10) 0.4016(8) 0.2645(2) 0.0929(17) Uani 1 1 d D . .
H3 H 1.1391 0.4937 0.2522 0.112 Uiso 1 1 calc R . .
C4 C 0.9596(16) 0.2826(13) 0.3128(3) 0.154(3) Uani 1 1 d D . .
H4 H 1.0959 0.2952 0.3322 0.185 Uiso 1 1 calc R . .
C5 C 0.736(2) 0.1465(15) 0.3324(3) 0.182(4) Uani 1 1 d D . .
C6 C 0.5407(14) 0.1285(13) 0.3028(3) 0.147(3) Uani 1 1 d D . .
H6 H 0.3876 0.0342 0.3149 0.176 Uiso 1 1 calc R . .
C7 C 0.6219(6) 0.4082(7) 0.13933(18) 0.0510(10) Uani 1 1 d . . .
C8 C 0.8220(7) 0.5361(7) 0.18485(18) 0.0583(11) Uani 1 1 d . . .
H8 H 0.9735 0.5601 0.1679 0.070 Uiso 1 1 calc R . .
C9 C 0.8450(11) 0.7747(8) 0.2038(2) 0.0956(17) Uani 1 1 d . . .
H9A H 0.8549 0.8582 0.1710 0.143 Uiso 1 1 calc R . .
H9B H 0.9880 0.8600 0.2279 0.143 Uiso 1 1 calc R . .
H9C H 0.7068 0.7569 0.2245 0.143 Uiso 1 1 calc R . .
C10 C 0.687(3) 0.012(2) 0.3862(5) 0.345(13) Uani 1 1 d DU . .
H10A H 0.8223 0.1027 0.4130 0.414 Uiso 1 1 calc R . .
H10B H 0.5469 0.0150 0.4027 0.414 Uiso 1 1 calc R . .
C11 C 0.647(4) -0.236(3) 0.3844(6) 0.307(11) Uani 1 1 d DU . .
H11 H 0.5314 -0.3382 0.3539 0.369 Uiso 1 1 calc R . .
C12 C 0.563(4) -0.307(3) 0.4455(6) 0.371(13) Uani 1 1 d DU . .
H12A H 0.6830 -0.2005 0.4734 0.556 Uiso 1 1 calc R . .
H12B H 0.5393 -0.4623 0.4493 0.556 Uiso 1 1 calc R . .
H12C H 0.4137 -0.3002 0.4514 0.556 Uiso 1 1 calc R . .
C13 C 0.910(4) -0.198(5) 0.3756(11) 0.397(16) Uani 1 1 d DU . .
H13A H 0.9427 -0.1872 0.3359 0.596 Uiso 1 1 calc R . .
H13B H 0.9276 -0.3271 0.3886 0.596 Uiso 1 1 calc R . .
H13C H 1.0220 -0.0562 0.3968 0.596 Uiso 1 1 calc R . .
H2O H 0.1220 -0.2591 0.0666 0.080 Uiso 1 1 d . . .
H4O H 0.1155 0.2298 0.1005 0.080 Uiso 1 1 d . . .
H3O H -0.0987 0.2041 0.0909 0.080 Uiso 1 1 d . . .
H5O H 0.4215 -0.3061 0.1178 0.080 Uiso 1 1 d . . .
H1O H -0.0800 -0.4108 0.0387 0.080 Uiso 1 1 d . . .
H6O H 0.4820 -0.0681 0.1077 0.080 Uiso 1 1 d . . .
H7O H 0.4464 0.1793 -0.0275 0.080 Uiso 1 1 d . . .
H8O H 0.4544 0.2200 0.0317 0.080 Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mg1 0.0292(8) 0.0481(10) 0.0505(11) 0.0044(7) -0.0047(7) 0.0195(7)
O1 0.0332(13) 0.0774(18) 0.0586(17) -0.0017(13) -0.0052(11) 0.0245(13)
O2 0.0392(14) 0.0751(17) 0.0602(18) -0.0108(13) -0.0116(11) 0.0295(13)
O3 0.0556(17) 0.0555(16) 0.079(2) 0.0187(14) -0.0111(14) 0.0228(14)
O4 0.0550(18) 0.117(3) 0.073(2) -0.0256(19) -0.0175(14) 0.0529(18)
O5 0.0454(15) 0.0732(18) 0.073(2) -0.0061(14) -0.0113(13) 0.0330(14)
O1W 0.0576(18) 0.0727(18) 0.104(3) 0.0289(17) -0.0043(16) 0.0313(16)
C1 0.070(3) 0.131(5) 0.092(4) 0.049(4) 0.012(3) 0.052(3)
C2 0.048(2) 0.061(2) 0.067(3) 0.007(2) -0.0073(19) 0.024(2)
C3 0.062(3) 0.094(4) 0.115(5) 0.030(3) -0.026(3) 0.027(3)
C4 0.113(6) 0.170(7) 0.165(8) 0.076(6) -0.053(5) 0.045(6)
C5 0.145(8) 0.250(11) 0.168(9) 0.141(8) 0.000(6) 0.089(8)
C6 0.122(6) 0.205(8) 0.147(7) 0.112(6) 0.040(5) 0.091(6)
C7 0.036(2) 0.056(2) 0.058(3) 0.0099(19) 0.0003(17) 0.0176(18)
C8 0.040(2) 0.060(2) 0.065(3) 0.0002(19) -0.0121(18) 0.0153(19)
C9 0.111(4) 0.061(3) 0.089(4) -0.001(3) -0.043(3) 0.019(3)
C10 0.207(14) 0.44(3) 0.37(2) 0.27(2) -0.026(13) 0.097(16)
C11 0.41(3) 0.33(2) 0.207(14) 0.188(15) 0.046(15) 0.17(2)
C12 0.53(3) 0.343(19) 0.30(2) 0.242(18) 0.074(19) 0.22(2)
C13 0.41(3) 0.35(2) 0.31(2) 0.05(2) 0.07(2) 0.06(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.037(2) 2 ?
Mg1 O1 2.037(2) . ?
Mg1 O2 2.048(3) . ?
Mg1 O2 2.048(3) 2 ?
Mg1 O3 2.107(3) 2 ?
Mg1 O3 2.107(3) . ?
O4 C7 1.268(5) . ?
O5 C7 1.236(4) . ?
C1 C2 1.361(6) . ?
C1 C6 1.400(8) . ?
C2 C3 1.385(6) . ?
C2 C8 1.530(6) . ?
C3 C4 1.387(9) . ?
C4 C5 1.375(12) . ?
C5 C6 1.352(11) . ?
C5 C10 1.540(9) . ?
C7 C8 1.517(6) . ?
C8 C9 1.515(7) . ?
C10 C11 1.500(10) . ?
C11 C13 1.566(10) . ?
C11 C12 1.566(9) . ?

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
_geom_angle_publ_flag
O1 Mg1 O1 180.00(7) 2 . ?
O1 Mg1 O2 92.18(10) 2 . ?
O1 Mg1 O2 87.82(10) . . ?
O1 Mg1 O2 87.82(10) 2 2 ?
O1 Mg1 O2 92.18(10) . 2 ?
O2 Mg1 O2 180.00(7) . 2 ?
O1 Mg1 O3 90.41(11) 2 2 ?
O1 Mg1 O3 89.59(11) . 2 ?
O2 Mg1 O3 89.56(11) . 2 ?
O2 Mg1 O3 90.44(11) 2 2 ?
O1 Mg1 O3 89.59(11) 2 . ?
O1 Mg1 O3 90.41(11) . . ?
O2 Mg1 O3 90.44(11) . . ?
O2 Mg1 O3 89.56(11) 2 . ?
O3 Mg1 O3 180.00(14) 2 . ?
C2 C1 C6 121.1(5) . . ?
C1 C2 C3 117.7(5) . . ?
C1 C2 C8 122.8(4) . . ?
C3 C2 C8 119.1(4) . . ?
C4 C3 C2 120.6(5) . . ?
C3 C4 C5 121.2(7) . . ?
C6 C5 C4 118.0(6) . . ?
C6 C5 C10 116.6(10) . . ?
C4 C5 C10 125.3(9) . . ?
C5 C6 C1 121.2(7) . . ?
O5 C7 O4 122.3(4) . . ?
O5 C7 C8 120.1(4) . . ?
O4 C7 C8 117.6(3) . . ?
C7 C8 C9 111.7(4) . . ?
C7 C8 C2 110.1(3) . . ?
C9 C8 C2 112.6(4) . . ?
C11 C10 C5 122.3(7) . . ?
C10 C11 C13 100.0(16) . . ?
C10 C11 C12 103.1(11) . . ?
C13 C11 C12 112.3(16) . . ?

_diffrn_measured_fraction_theta_max 0.946
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.073

_vrf_PLAT220_Mg-ibu-RT           
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min)... 7.81 Ratio
RESPONSE: Aliphatic part of the molecule is still largely
disordered and exhibits significant thermal motion,
unlike central parts that are rigid, aromatic and included
in extensive hydrogen- and coordination bonding.
;
_vrf_PLAT222_Mg-ibu-RT           
;
PROBLEM: Large Non-Solvent H Ueq(max)/Ueq(min)...8.51 Ratio
RESPONSE:Aliphatic part of the molecule is still
largely disordered and exhibits significant thermal motion,
unlike central parts that are rigid, aromatic and included
in extensive hydrogen- and coordination bonding.
;
_vrf_PLAT241_Mg-ibu-RT           
;
PROBLEM:
Check High Ueq as Compared to Neighbors for C10
Check High Ueq as Compared to Neighbors for C4
RESPONSE:Aliphatic part of the molecule is
partially disordered and exhibits significant thermal motion,
unlike aromatic central parts that are rigid or involved
in extensive hydrogen- and coordination bonding. Atom C10
belongs to aliphatic groups in the vicinity of the rigid
aromatic moiety and its relative Ueq values are,
consequently, higher. Higher thermal parameter of the
atom C4 could indicate disorder of the aromatic ring.
;
_vrf_PLAT242_Mg-ibu-RT           
;
PROBLEM:
Check Low Ueq as Compared to Neighbors for C11
Check Low Ueq as Compared to Neighbors for C5
Check Low Ueq as Compared to Neighbors for C2
RESPONSE:Aliphatic part of the molecule is
partially disordered and exhibits significant thermal motion,
unlike aromatic central parts that are rigid or involved
in extensive hydrogen- and coordination bonding. Atom C11
is attached to two terminal, structurally flexible aliphatic
groups and its relative Ueq values are, consequently, lower.
Similarly, aromatic moiety atom C5 is attached directly to
a flexible aliphatic substituent and its thermal parameters
are, in comparison to the neighbouring functionality, low.
Low thermal parameter of C2 is explained by direct bonding
to the methylenecarboxylic acid moiety that is linked to
the metal site.
;
_vrf_PLAT340_Mg-ibu-RT           
;
PROBLEM: Low Bond Precision on C-C Bonds (x 1000) Ang ..14
RESPONSE: The structure contains a highly mobile and disordered
residue, at room temperature.
;
_vrf_PLAT234_Mg-ibu-RT           
;
PROBLEM: Large Hirshfeld Difference C5 -- C11 .. 0.29 Ang
and Large Hirshfeld Difference C12 -- C14 .. 0.26 Ang
RESPONSE: This error can also be explained by the fact that
the structure contains a highly mobile and disordered
residue, at room temperature, with the heaviest scatterer being
a magnesium ion.
;

data_1
_database_code_depnum_ccdc_archive 'CCDC 776186'
#TrackingRef 'deposit-revised.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Magnesium salicylate 15-crown-5
hydrate acetonitrile solvate
;
_chemical_name_common            
'Magnesium salicylate 15-crown-5 hydrate acetonitrile solvate'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H62 Mg2 N2 O22.5'
_chemical_formula_weight         1063.6

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1527(2)
_cell_length_b                   14.2669(2)
_cell_length_c                   16.2997(2)
_cell_angle_alpha                64.7600(10)
_cell_angle_beta                 88.7220(10)
_cell_angle_gamma                75.2570(10)
_cell_volume                     2662.49(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    22994
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1124
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_reflns_number            37706
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         27.50
_reflns_number_total             12184
_reflns_number_gt                8439
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. All non-hydrogen atoms
were refined using the anisotropic model. Coordinates of hydrogen atoms
bonded to carbons were calculated using standard models for the
hybridisation of the parent carbon atom. The hydrogen atoms of the
water molecules were located from the Fourier difference electron map and
their coordinates and thermal parameters were blocked during the refinement.
The crown ether ring bonded to magnesium ion is in a disorder which is
difficult to fully resolve, and has been refined using a simple model
involving two disordered sites with 50:50 occupancies. The C-C distances
in all crown ether rings were constrained to 1.54(1) A using the SHELX command
DFIX. The oxygen atom O17 in the second crown ether ring was found disordered
over two sites, with relative occupancies 0.77 and 0.23. However,
there appears to be further disorder in this crown ether ring that could
not be satisfactorily modelled. Subsequently, the refinement was aided by
restraining the carbon-carbon distances in this ring to 1.54(1) A. The
phenyl ring of the salicylate ligand containing the atoms C15, C16, C17,
C18, C19 and C20 was also found to be in disorder over two sites, with
relative occupancies 0.74 and 0.26. The non-hydrogen atoms of the minor
occupancy site were refined using a constrained anisotropic model (SHELX
command ISOR 0.01)
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1185P)^2^+1.6340P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12184
_refine_ls_number_parameters     811
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.2169
_refine_ls_wR_factor_gt          0.1844
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 1.22956(6) 0.08656(6) 0.51558(5) 0.03127(19) Uani 1 1 d . . .
Mg2 Mg 1.0000 0.0000 0.5000 0.0314(3) Uani 1 2 d S . .
Mg3 Mg 1.0000 0.0000 0.0000 0.0424(3) Uani 1 2 d S . .
N1 N 1.4221(6) -0.5716(7) 0.7851(8) 0.268(7) Uani 1 1 d . . .
N2 N 1.2964(5) 0.5724(5) 0.1528(7) 0.184(4) Uani 1 1 d . . .
O1 O 1.27560(13) -0.03970(15) 0.47999(13) 0.0414(4) Uani 1 1 d . D .
O2 O 1.13022(13) -0.08687(15) 0.46672(14) 0.0431(4) Uani 1 1 d . . .
O3 O 1.45361(14) -0.14688(19) 0.46701(18) 0.0599(6) Uani 1 1 d . . .
H3O H 1.4091 -0.0972 0.4735 0.090 Uiso 1 1 calc R . .
O4 O 1.32297(13) -0.02089(15) 0.63843(12) 0.0398(4) Uani 1 1 d . D .
O5 O 1.20942(14) -0.10744(16) 0.72069(13) 0.0470(5) Uani 1 1 d . D .
O6 O 1.51961(14) -0.11099(18) 0.67390(13) 0.0503(5) Uani 1 1 d . . .
H6O H 1.4640 -0.0624 0.6469 0.075 Uiso 1 1 calc R . .
O10 O 1.14520(14) 0.18348(15) 0.39182(12) 0.0418(4) Uani 1 1 d . D .
O11 O 0.99751(14) 0.13660(15) 0.38429(12) 0.0427(4) Uani 1 1 d . . .
O12 O 1.17501(17) 0.35278(18) 0.26702(16) 0.0600(6) Uani 1 1 d . . .
H12O H 1.1869 0.2981 0.3174 0.090 Uiso 1 1 calc R . .
O13 O 0.7705(3) -0.0427(4) -0.1518(2) 0.1182(13) Uani 1 1 d . . .
O14 O 0.8087(3) -0.2390(3) 0.0095(3) 0.1040(10) Uani 1 1 d . . .
O15 O 0.7772(3) -0.1936(3) 0.1654(2) 0.1003(10) Uani 1 1 d . . .
O16 O 0.6744(3) 0.0289(3) 0.0997(3) 0.0965(10) Uani 1 1 d . . .
O23 O 0.85422(16) -0.02253(18) 0.00057(15) 0.0547(5) Uani 1 1 d . C .
O24 O 1.09421(12) 0.04074(13) 0.57336(11) 0.0325(4) Uani 1 1 d . D .
O25 O 1.36140(13) 0.13627(16) 0.46218(13) 0.0421(4) Uani 1 1 d . D .
C1 C 1.29232(18) -0.18745(19) 0.44586(17) 0.0336(5) Uani 1 1 d . . .
C2 C 1.40258(19) -0.2084(2) 0.44832(18) 0.0391(6) Uani 1 1 d . D .
C3 C 1.4617(2) -0.2930(2) 0.4319(2) 0.0512(7) Uani 1 1 d . . .
H3A H 1.5365 -0.3079 0.4349 0.061 Uiso 1 1 calc R D .
C4 C 1.4120(3) -0.3554(3) 0.4114(3) 0.0618(9) Uani 1 1 d . D .
H4 H 1.4527 -0.4129 0.3996 0.074 Uiso 1 1 calc R . .
C5 C 1.3032(3) -0.3350(3) 0.4077(3) 0.0650(9) Uani 1 1 d . . .
H5 H 1.2694 -0.3781 0.3931 0.078 Uiso 1 1 calc R D .
C6 C 1.2439(2) -0.2520(2) 0.4253(2) 0.0472(7) Uani 1 1 d . D .
H6A H 1.1693 -0.2387 0.4234 0.057 Uiso 1 1 calc R . .
C7 C 1.22656(18) -0.09844(19) 0.46513(16) 0.0334(5) Uani 1 1 d . D .
C8 C 1.3914(2) -0.1857(2) 0.76923(18) 0.0398(6) Uani 1 1 d . D .
C9 C 1.4961(2) -0.1892(2) 0.74938(19) 0.0430(6) Uani 1 1 d . . .
C10 C 1.5783(2) -0.2746(3) 0.8075(2) 0.0593(8) Uani 1 1 d . . .
H10 H 1.6491 -0.2792 0.7926 0.071 Uiso 1 1 calc R . .
C11 C 1.5568(3) -0.3523(3) 0.8863(3) 0.0728(10) Uani 1 1 d . . .
H11 H 1.6133 -0.4097 0.9261 0.087 Uiso 1 1 calc R . .
C12 C 1.4543(3) -0.3481(3) 0.9085(3) 0.0715(10) Uani 1 1 d . . .
H12A H 1.4404 -0.4014 0.9639 0.086 Uiso 1 1 calc R . .
C13 C 1.3722(2) -0.2662(2) 0.8497(2) 0.0550(7) Uani 1 1 d . . .
H13 H 1.3016 -0.2643 0.8641 0.066 Uiso 1 1 calc R . .
C14 C 1.30080(19) -0.0990(2) 0.70569(17) 0.0368(5) Uani 1 1 d . . .
C22 C 1.0201(2) 0.2944(2) 0.26386(17) 0.0380(5) Uani 1 1 d . . .
C23 C 1.0813(2) 0.3671(2) 0.2267(2) 0.0466(6) Uani 1 1 d . D .
C24 C 1.0438(3) 0.4591(3) 0.1450(2) 0.0658(9) Uani 1 1 d . . .
H24 H 1.0846 0.5091 0.1194 0.079 Uiso 1 1 calc R D .
C25 C 0.9469(4) 0.4769(3) 0.1018(3) 0.0760(11) Uani 1 1 d . D .
H25 H 0.9214 0.5401 0.0466 0.091 Uiso 1 1 calc R . .
C26 C 0.8861(3) 0.4053(3) 0.1369(2) 0.0677(9) Uani 1 1 d . . .
H26 H 0.8203 0.4183 0.1057 0.081 Uiso 1 1 calc R D .
C27 C 0.9224(2) 0.3145(2) 0.2181(2) 0.0500(7) Uani 1 1 d . D .
H27 H 0.8807 0.2652 0.2431 0.060 Uiso 1 1 calc R . .
C28 C 1.05594(19) 0.1972(2) 0.35310(17) 0.0348(5) Uani 1 1 d . D .
C29 C 0.6402(5) 0.1182(6) -0.1742(4) 0.143(3) Uani 1 1 d D . .
H29A H 0.6981 0.1524 -0.1788 0.172 Uiso 1 1 calc R A 1
H29B H 0.5781 0.1732 -0.2152 0.172 Uiso 1 1 calc R A 1
C30 C 0.6744(5) 0.0258(8) -0.1997(3) 0.162(4) Uani 1 1 d D E .
H30A H 0.6202 -0.0146 -0.1857 0.195 Uiso 1 1 calc R . .
H30B H 0.6812 0.0540 -0.2660 0.195 Uiso 1 1 calc R . .
C31 C 0.8042(7) -0.1505(9) -0.1477(6) 0.189(5) Uani 1 1 d D . .
H31A H 0.7819 -0.1474 -0.2066 0.227 Uiso 1 1 calc R . .
H31B H 0.8823 -0.1765 -0.1377 0.227 Uiso 1 1 calc R . .
C32 C 0.7598(6) -0.2250(7) -0.0754(6) 0.169(4) Uani 1 1 d D . .
H32A H 0.7751 -0.2947 -0.0790 0.202 Uiso 1 1 calc R . .
H32B H 0.6822 -0.1959 -0.0800 0.202 Uiso 1 1 calc RD . .
C33 C 0.7390(6) -0.2789(7) 0.0679(6) 0.170(4) Uani 1 1 d D . .
H33A H 0.7329 -0.3469 0.0686 0.204 Uiso 1 1 calc R . .
H33B H 0.6683 -0.2266 0.0506 0.204 Uiso 1 1 calc RD . .
C34 C 0.7828(6) -0.2972(6) 0.1560(5) 0.146(3) Uani 1 1 d D . .
H34A H 0.8575 -0.3398 0.1666 0.176 Uiso 1 1 calc R . .
H34B H 0.7442 -0.3406 0.2039 0.176 Uiso 1 1 calc R . .
C35 C 0.6787(7) -0.1636(6) 0.1906(5) 0.150(3) Uani 1 1 d D . .
H35A H 0.6704 -0.2168 0.2520 0.181 Uiso 1 1 calc R . .
H35B H 0.6231 -0.1561 0.1465 0.181 Uiso 1 1 calc R . .
C36 C 0.6738(6) -0.0606(6) 0.1901(4) 0.154(3) Uani 1 1 d D . .
H36A H 0.7347 -0.0704 0.2304 0.185 Uiso 1 1 calc R . .
H36B H 0.6088 -0.0391 0.2168 0.185 Uiso 1 1 calc R . .
C37 C 0.5772(4) 0.0910(6) 0.0536(5) 0.115(2) Uani 1 1 d D E .
H37A H 0.5448 0.1426 0.0788 0.139 Uiso 1 1 calc R . .
H37B H 0.5297 0.0450 0.0600 0.139 Uiso 1 1 calc R . .
C38 C 0.5925(4) 0.1502(4) -0.0442(5) 0.124(2) Uani 1 1 d D . .
H38A H 0.5281 0.2090 -0.0766 0.148 Uiso 1 1 calc R B 1
H38B H 0.6523 0.1823 -0.0496 0.148 Uiso 1 1 calc R B 1
C49 C 1.3854(5) -0.4849(6) 0.7394(5) 0.138(3) Uani 1 1 d . . .
C50 C 1.3384(6) -0.3748(5) 0.6839(4) 0.1150(18) Uani 1 1 d . . .
H50A H 1.3436 -0.3600 0.6197 0.173 Uiso 1 1 calc R . .
H50B H 1.3750 -0.3314 0.6989 0.173 Uiso 1 1 calc R . .
H50C H 1.2639 -0.3564 0.6946 0.173 Uiso 1 1 calc R . .
C51 C 1.3211(5) 0.5164(6) 0.2286(8) 0.131(3) Uani 1 1 d . . .
C52 C 1.3521(6) 0.4398(6) 0.3212(6) 0.144(3) Uani 1 1 d . . .
H52A H 1.3793 0.3677 0.3242 0.216 Uiso 1 1 calc R . .
H52B H 1.2908 0.4415 0.3565 0.216 Uiso 1 1 calc R . .
H52C H 1.4072 0.4576 0.3467 0.216 Uiso 1 1 calc R . .
O18 O 1.0819(4) -0.1779(4) 0.0616(3) 0.0538(10) Uani 0.50 1 d P C -1
O19 O 1.0061(4) -0.0683(4) 0.1498(3) 0.0561(10) Uani 0.50 1 d P C -1
O20 O 0.9532(4) 0.1311(4) 0.0412(3) 0.0590(11) Uani 0.50 1 d P C -1
O21 O 0.9513(3) 0.1443(3) -0.1231(3) 0.0514(10) Uani 0.50 1 d P C -1
O22 O 1.0315(4) -0.0451(4) -0.1071(3) 0.0644(12) Uani 0.50 1 d P C -1
C39 C 1.0578(11) -0.2392(13) 0.1511(10) 0.093(4) Uani 0.50 1 d PD C -1
H39A H 1.1081 -0.3118 0.1792 0.112 Uiso 0.50 1 calc PR C -1
H39B H 0.9851 -0.2469 0.1502 0.112 Uiso 0.50 1 calc PR C -1
C40 C 1.0685(7) -0.1727(8) 0.2041(6) 0.073(3) Uani 0.50 1 d PD C -1
H40A H 1.0426 -0.2024 0.2650 0.087 Uiso 0.50 1 calc PR C -1
H40B H 1.1431 -0.1730 0.2119 0.087 Uiso 0.50 1 calc PR C -1
C41 C 0.9888(14) -0.0009(11) 0.1963(13) 0.062(3) Uani 0.50 1 d PD C -1
H41A H 1.0568 0.0009 0.2198 0.075 Uiso 0.50 1 calc PR C -1
H41B H 0.9460 -0.0267 0.2479 0.075 Uiso 0.50 1 calc PR C -1
C42 C 0.9292(14) 0.1107(13) 0.1234(12) 0.115(7) Uani 0.50 1 d PD C -1
H42A H 0.8525 0.1174 0.1247 0.138 Uiso 0.50 1 calc PR C -1
H42B H 0.9436 0.1659 0.1395 0.138 Uiso 0.50 1 calc PR C -1
C43 C 0.9052(15) 0.2279(12) -0.0261(9) 0.068(4) Uani 0.50 1 d PD C -1
H43A H 0.9267 0.2840 -0.0158 0.082 Uiso 0.50 1 calc PR C -1
H43B H 0.8279 0.2411 -0.0234 0.082 Uiso 0.50 1 calc PR C -1
C44 C 0.9303(15) 0.2389(9) -0.1209(9) 0.132(8) Uani 0.50 1 d PD C -1
H44A H 0.8693 0.2895 -0.1657 0.158 Uiso 0.50 1 calc PR C -1
H44B H 0.9919 0.2688 -0.1380 0.158 Uiso 0.50 1 calc PR C -1
C45 C 0.9925(11) 0.1445(9) -0.1994(7) 0.086(3) Uani 0.50 1 d PD C -1
H45A H 1.0609 0.1626 -0.2041 0.104 Uiso 0.50 1 calc PR C -1
H45B H 0.9440 0.1991 -0.2537 0.104 Uiso 0.50 1 calc PR C -1
C46 C 1.0085(17) 0.0316(10) -0.1950(10) 0.067(4) Uani 0.50 1 d PD C -1
H46A H 0.9435 0.0281 -0.2218 0.081 Uiso 0.50 1 calc PR C -1
H46B H 1.0670 0.0177 -0.2312 0.081 Uiso 0.50 1 calc PR C -1
C47 C 1.0997(9) -0.1439(12) -0.0941(9) 0.075(4) Uani 0.50 1 d PD C -1
H47A H 1.1740 -0.1405 -0.0953 0.090 Uiso 0.50 1 calc PR C -1
H47B H 1.0833 -0.1638 -0.1426 0.090 Uiso 0.50 1 calc PR C -1
C48 C 1.0820(17) -0.2274(17) 0.0006(9) 0.070(4) Uani 0.50 1 d PD C -1
H48A H 1.0137 -0.2437 -0.0022 0.084 Uiso 0.50 1 calc PR C -1
H48B H 1.1394 -0.2951 0.0213 0.084 Uiso 0.50 1 calc PR C -1
O7 O 1.19258(13) 0.21180(15) 0.55285(13) 0.0423(4) Uani 1 1 d . D 1
O8 O 1.02872(13) 0.21683(15) 0.59296(13) 0.0418(4) Uani 1 1 d . D 1
O9A O 1.2767(2) 0.3550(2) 0.5463(2) 0.0559(8) Uani 0.74 1 d P D 1
H9O H 1.2710 0.3010 0.5402 0.084 Uiso 0.74 1 calc PR D 1
C15A C 1.0987(6) 0.3534(7) 0.5929(7) 0.0287(16) Uani 0.74 1 d PD D 1
C16A C 1.1855(5) 0.3973(6) 0.5768(6) 0.0391(16) Uani 0.74 1 d PD D 1
C17A C 1.1805(7) 0.4865(7) 0.5936(8) 0.057(2) Uani 0.74 1 d PD D 1
H17A H 1.2406 0.5134 0.5882 0.068 Uiso 0.74 1 calc PR D 1
C18A C 1.0888(7) 0.5351(7) 0.6179(7) 0.0553(19) Uani 0.74 1 d PD D 1
H18A H 1.0846 0.5992 0.6241 0.066 Uiso 0.74 1 calc PR D 1
C19A C 1.0024(7) 0.4939(8) 0.6336(8) 0.0487(17) Uani 0.74 1 d PD D 1
H19A H 0.9408 0.5259 0.6538 0.058 Uiso 0.74 1 calc PR D 1
C20A C 1.0088(6) 0.4035(6) 0.6186(6) 0.0344(14) Uani 0.74 1 d PD D 1
H20A H 0.9491 0.3756 0.6265 0.041 Uiso 0.74 1 calc PR D 1
C21 C 1.10708(19) 0.2538(2) 0.57841(17) 0.0358(5) Uani 1 1 d . D 1
O17A O 0.6143(3) 0.0747(3) -0.0841(2) 0.0767(10) Uani 0.77 1 d P E 1
O17B O 0.687(2) 0.141(2) -0.1093(18) 0.167(8) Uani 0.23 1 d PU E 2
O9B O 0.9355(12) 0.3838(11) 0.6185(10) 0.102(4) Uani 0.26 1 d PU F 2
H9B H 0.9357 0.3307 0.6085 0.153 Uiso 0.26 1 calc PR F 2
C15B C 1.121(2) 0.347(2) 0.586(2) 0.039(6) Uani 0.26 1 d PDU F 2
C16B C 1.2092(19) 0.389(2) 0.571(2) 0.070(9) Uani 0.26 1 d PDU F 2
H16B H 1.2739 0.3520 0.5583 0.084 Uiso 0.26 1 calc PR F 2
C17B C 1.199(2) 0.485(2) 0.577(2) 0.061(7) Uani 0.26 1 d PDU F 2
H17B H 1.2502 0.5238 0.5539 0.073 Uiso 0.26 1 calc PR F 2
C18B C 1.116(2) 0.526(3) 0.615(3) 0.084(11) Uani 0.26 1 d PDU F 2
H18B H 1.1204 0.5779 0.6357 0.100 Uiso 0.26 1 calc PR F 2
C19B C 1.025(2) 0.493(3) 0.622(3) 0.063(8) Uani 0.26 1 d PDU F 2
H19B H 0.9601 0.5314 0.6337 0.076 Uiso 0.26 1 calc PR F 2
C20B C 1.033(2) 0.399(3) 0.613(2) 0.060(9) Uani 0.26 1 d PDU F 2
H5W H 1.3866 0.1364 0.4140 0.080 Uiso 1 1 d . . .
H6W H 1.4062 0.1501 0.4864 0.080 Uiso 1 1 d . . .
H3W H 1.1181 -0.0116 0.6290 0.060 Uiso 1 1 d . . .
H4W H 1.0623 0.0877 0.5871 0.060 Uiso 1 1 d . . .
H1W H 0.8232 -0.0386 -0.0382 0.100 Uiso 1 1 d . . .
H2W H 0.8087 -0.0139 0.0267 0.100 Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mg1 0.0232(4) 0.0379(4) 0.0410(4) -0.0226(4) 0.0076(3) -0.0127(3)
Mg2 0.0226(5) 0.0366(6) 0.0398(6) -0.0192(5) 0.0058(4) -0.0115(4)
Mg3 0.0449(7) 0.0456(7) 0.0424(7) -0.0222(6) 0.0191(5) -0.0175(6)
N1 0.149(6) 0.148(6) 0.348(13) 0.060(8) -0.067(7) -0.074(5)
N2 0.100(4) 0.079(4) 0.281(10) -0.013(5) 0.023(5) 0.009(3)
O1 0.0280(8) 0.0485(10) 0.0637(12) -0.0377(10) 0.0080(8) -0.0134(8)
O2 0.0249(8) 0.0529(11) 0.0656(12) -0.0380(10) 0.0097(8) -0.0125(7)
O3 0.0251(9) 0.0761(15) 0.1087(18) -0.0679(15) 0.0071(10) -0.0139(9)
O4 0.0304(8) 0.0485(10) 0.0412(10) -0.0190(8) 0.0037(7) -0.0127(8)
O5 0.0315(9) 0.0567(12) 0.0474(11) -0.0163(9) 0.0047(8) -0.0144(8)
O6 0.0312(9) 0.0704(14) 0.0482(11) -0.0272(10) 0.0083(8) -0.0100(9)
O10 0.0340(9) 0.0463(10) 0.0440(10) -0.0150(8) 0.0040(7) -0.0174(8)
O11 0.0359(9) 0.0449(10) 0.0461(10) -0.0142(8) 0.0016(8) -0.0191(8)
O12 0.0513(12) 0.0546(13) 0.0704(15) -0.0175(11) 0.0147(11) -0.0262(10)
O13 0.105(3) 0.195(4) 0.0704(19) -0.063(2) 0.0166(18) -0.056(3)
O14 0.087(2) 0.105(2) 0.147(3) -0.081(2) 0.020(2) -0.0254(19)
O15 0.086(2) 0.125(3) 0.0626(17) -0.0220(17) 0.0185(15) -0.0176(19)
O16 0.080(2) 0.113(2) 0.135(3) -0.085(2) 0.0288(19) -0.0346(18)
O23 0.0494(11) 0.0673(13) 0.0591(13) -0.0327(11) 0.0220(10) -0.0268(10)
O24 0.0252(8) 0.0386(9) 0.0398(9) -0.0212(8) 0.0062(6) -0.0113(7)
O25 0.0301(8) 0.0627(12) 0.0511(10) -0.0344(10) 0.0145(8) -0.0249(8)
C1 0.0278(11) 0.0354(12) 0.0397(13) -0.0181(10) 0.0053(9) -0.0092(9)
C2 0.0276(11) 0.0453(14) 0.0501(15) -0.0265(12) 0.0039(10) -0.0093(10)
C3 0.0293(12) 0.0572(17) 0.073(2) -0.0379(16) 0.0050(12) -0.0034(12)
C4 0.0479(17) 0.0554(18) 0.098(3) -0.0521(19) 0.0125(17) -0.0071(14)
C5 0.0481(17) 0.065(2) 0.114(3) -0.065(2) 0.0171(18) -0.0203(15)
C6 0.0354(13) 0.0482(15) 0.0714(19) -0.0370(15) 0.0097(13) -0.0143(12)
C7 0.0286(11) 0.0370(12) 0.0378(12) -0.0186(11) 0.0034(9) -0.0099(10)
C8 0.0347(12) 0.0415(14) 0.0477(14) -0.0242(12) 0.0022(11) -0.0088(11)
C9 0.0355(13) 0.0530(16) 0.0469(15) -0.0303(13) 0.0035(11) -0.0072(12)
C10 0.0358(15) 0.065(2) 0.076(2) -0.0369(18) -0.0005(14) -0.0006(14)
C11 0.054(2) 0.0524(19) 0.086(3) -0.0153(19) -0.0099(18) 0.0038(16)
C12 0.062(2) 0.0497(19) 0.074(2) -0.0033(17) -0.0036(18) -0.0094(16)
C13 0.0471(16) 0.0468(16) 0.0616(19) -0.0138(15) 0.0028(14) -0.0144(13)
C14 0.0316(12) 0.0451(14) 0.0423(13) -0.0256(12) 0.0058(10) -0.0128(10)
C22 0.0430(13) 0.0340(12) 0.0387(13) -0.0192(11) 0.0072(11) -0.0076(10)
C23 0.0514(16) 0.0407(14) 0.0489(15) -0.0206(13) 0.0154(13) -0.0134(12)
C24 0.083(3) 0.0461(17) 0.058(2) -0.0134(15) 0.0238(18) -0.0199(17)
C25 0.095(3) 0.056(2) 0.0503(19) -0.0070(16) -0.0011(19) -0.005(2)
C26 0.073(2) 0.060(2) 0.0534(19) -0.0153(16) -0.0145(17) -0.0060(18)
C27 0.0533(17) 0.0483(16) 0.0464(15) -0.0223(13) -0.0016(13) -0.0067(13)
C28 0.0322(12) 0.0371(12) 0.0382(12) -0.0192(11) 0.0067(10) -0.0096(10)
C29 0.088(4) 0.177(7) 0.072(4) 0.028(4) -0.008(3) -0.029(4)
C30 0.098(4) 0.319(12) 0.048(3) -0.055(5) 0.011(3) -0.067(6)
C31 0.164(7) 0.340(13) 0.243(10) -0.255(11) 0.109(7) -0.141(8)
C32 0.123(5) 0.220(9) 0.253(10) -0.190(9) -0.009(6) -0.036(6)
C33 0.097(5) 0.171(7) 0.304(12) -0.157(8) 0.032(7) -0.045(5)
C34 0.163(6) 0.119(5) 0.137(5) -0.003(4) -0.013(5) -0.096(5)
C35 0.166(7) 0.178(7) 0.103(5) -0.040(5) 0.053(4) -0.080(6)
C36 0.257(8) 0.216(7) 0.133(5) -0.144(5) 0.149(6) -0.190(7)
C37 0.070(3) 0.158(5) 0.183(6) -0.128(5) 0.035(4) -0.043(3)
C38 0.051(2) 0.079(3) 0.207(7) -0.037(4) -0.009(3) -0.005(2)
C49 0.109(5) 0.130(5) 0.144(5) -0.007(4) -0.007(4) -0.075(4)
C50 0.163(6) 0.103(4) 0.103(4) -0.052(3) 0.022(4) -0.061(4)
C51 0.080(4) 0.069(4) 0.241(10) -0.066(5) 0.029(5) -0.018(3)
C52 0.149(6) 0.142(6) 0.206(8) -0.120(6) 0.022(6) -0.070(5)
O18 0.066(3) 0.052(3) 0.048(2) -0.024(2) 0.020(2) -0.020(2)
O19 0.068(3) 0.057(3) 0.045(2) -0.025(3) 0.011(2) -0.016(2)
O20 0.079(3) 0.048(3) 0.054(3) -0.024(2) 0.030(2) -0.023(2)
O21 0.057(2) 0.050(2) 0.045(2) -0.018(2) 0.0114(19) -0.016(2)
O22 0.093(4) 0.054(3) 0.041(2) -0.022(2) 0.026(2) -0.011(2)
C39 0.074(6) 0.091(9) 0.097(9) -0.018(7) 0.048(6) -0.036(5)
C40 0.059(5) 0.085(6) 0.038(4) -0.008(4) 0.014(4) 0.005(4)
C41 0.054(5) 0.092(8) 0.066(6) -0.058(7) 0.017(4) -0.019(5)
C42 0.122(14) 0.133(13) 0.116(11) -0.104(11) -0.008(9) 0.012(9)
C43 0.090(8) 0.040(5) 0.072(8) -0.032(6) 0.019(6) 0.000(5)
C44 0.197(16) 0.024(4) 0.117(11) 0.004(5) 0.087(10) -0.004(6)
C45 0.130(10) 0.081(7) 0.046(5) -0.021(5) 0.026(7) -0.040(7)
C46 0.095(8) 0.085(8) 0.033(4) -0.035(6) 0.018(4) -0.029(7)
C47 0.043(4) 0.109(9) 0.119(11) -0.092(8) 0.027(6) -0.022(6)
C48 0.096(8) 0.071(7) 0.070(8) -0.046(7) 0.031(7) -0.041(6)
O7 0.0327(9) 0.0469(10) 0.0632(12) -0.0360(9) 0.0161(8) -0.0165(8)
O8 0.0316(9) 0.0464(10) 0.0577(11) -0.0301(9) 0.0132(8) -0.0154(8)
O9A 0.0284(12) 0.0615(18) 0.112(3) -0.0633(18) 0.0300(14) -0.0238(12)
C15A 0.021(3) 0.032(2) 0.038(3) -0.022(2) 0.009(3) -0.004(2)
C16A 0.029(2) 0.043(3) 0.059(3) -0.034(2) 0.016(2) -0.011(2)
C17A 0.051(4) 0.060(4) 0.091(6) -0.056(4) 0.026(3) -0.028(3)
C18A 0.059(4) 0.046(3) 0.077(4) -0.045(3) 0.008(3) -0.008(3)
C19A 0.049(3) 0.045(3) 0.059(4) -0.034(3) 0.016(3) -0.005(3)
C20A 0.024(2) 0.036(3) 0.043(3) -0.021(2) 0.011(2) -0.0012(19)
C21 0.0349(12) 0.0389(13) 0.0376(13) -0.0196(11) 0.0063(10) -0.0117(10)
O17A 0.0598(19) 0.084(2) 0.072(2) -0.0148(19) 0.0075(16) -0.0300(18)
O17B 0.152(11) 0.163(11) 0.167(12) -0.049(8) -0.003(9) -0.053(9)
O9B 0.107(8) 0.093(7) 0.107(7) -0.050(6) 0.020(6) -0.019(6)
C15B 0.029(9) 0.045(8) 0.029(6) -0.015(5) 0.016(6) 0.009(6)
C16B 0.073(12) 0.064(11) 0.082(12) -0.030(8) -0.014(8) -0.037(9)
C17B 0.068(10) 0.062(10) 0.054(9) -0.029(6) 0.017(7) -0.014(7)
C18B 0.088(14) 0.078(14) 0.097(14) -0.041(9) 0.001(8) -0.037(10)
C19B 0.061(11) 0.064(10) 0.063(10) -0.041(7) 0.022(7) 0.010(7)
C20B 0.058(12) 0.059(11) 0.059(11) -0.017(7) 0.000(8) -0.025(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O10 2.038(2) . ?
Mg1 O7 2.0660(18) . ?
Mg1 O1 2.0660(18) . ?
Mg1 O25 2.0736(17) . ?
Mg1 O4 2.0982(19) . ?
Mg1 O24 2.1157(16) . ?
Mg1 Mg2 3.5924(7) . ?
Mg2 O11 2.0474(18) . ?
Mg2 O11 2.0474(18) 2_756 ?
Mg2 O2 2.0531(17) 2_756 ?
Mg2 O2 2.0531(17) . ?
Mg2 O24 2.0804(15) . ?
Mg2 O24 2.0804(15) 2_756 ?
Mg2 Mg1 3.5924(7) 2_756 ?
Mg3 O23 2.022(2) 2_755 ?
Mg3 O23 2.022(2) . ?
Mg3 O22 2.102(4) 2_755 ?
Mg3 O22 2.102(4) . ?
Mg3 O21 2.130(4) 2_755 ?
Mg3 O21 2.130(4) . ?
Mg3 O20 2.190(4) . ?
Mg3 O20 2.190(4) 2_755 ?
Mg3 O19 2.205(5) . ?
Mg3 O19 2.205(5) 2_755 ?
Mg3 O18 2.257(5) . ?
Mg3 O18 2.257(5) 2_755 ?
N1 C49 1.116(9) . ?
N2 C51 1.147(12) . ?
O1 C7 1.278(3) . ?
O2 C7 1.237(3) . ?
O3 C2 1.361(3) . ?
O3 H3O 0.8400 . ?
O4 C14 1.280(3) . ?
O5 C14 1.247(3) . ?
O6 C9 1.358(3) . ?
O6 H6O 0.8400 . ?
O10 C28 1.275(3) . ?
O11 C28 1.242(3) . ?
O12 C23 1.336(4) . ?
O12 H12O 0.8400 . ?
O13 C30 1.389(8) . ?
O13 C31 1.461(9) . ?
O14 C33 1.355(8) . ?
O14 C32 1.453(7) . ?
O15 C35 1.369(8) . ?
O15 C34 1.534(8) . ?
O16 C37 1.372(7) . ?
O16 C36 1.484(7) . ?
O23 H1W 0.895(2) . ?
O23 H2W 0.7421(19) . ?
O24 H3W 0.8915(17) . ?
O24 H4W 0.8099(16) . ?
O25 H5W 0.8451(17) . ?
O25 H6W 0.8229(16) . ?
C1 C6 1.391(4) . ?
C1 C2 1.402(3) . ?
C1 C7 1.493(3) . ?
C2 C3 1.386(4) . ?
C3 C4 1.375(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9500 . ?
C8 C13 1.396(4) . ?
C8 C9 1.401(4) . ?
C8 C14 1.495(4) . ?
C9 C10 1.394(4) . ?
C10 C11 1.373(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(5) . ?
C12 H12A 0.9500 . ?
C13 H13 0.9500 . ?
C22 C23 1.399(4) . ?
C22 C27 1.401(4) . ?
C22 C28 1.496(4) . ?
C23 C24 1.396(4) . ?
C24 C25 1.381(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C29 O17A 1.402(7) . ?
C29 O17B 1.43(3) . ?
C29 C30 1.507(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.441(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.449(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.450(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.490(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O17A 1.447(8) . ?
C38 O17B 1.63(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C49 C50 1.410(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.426(11) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O18 C39 1.424(14) . ?
O18 C48 1.444(17) . ?
O19 C40 1.400(10) . ?
O19 C41 1.433(16) . ?
O20 C42 1.294(19) . ?
O20 C43 1.343(16) . ?
O21 C44 1.324(14) . ?
O21 C45 1.344(10) . ?
O22 C46 1.363(16) . ?
O22 C47 1.396(15) . ?
C39 C40 1.563(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.534(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.523(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.541(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.553(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O7 C21 1.283(3) . ?
O8 C21 1.247(3) . ?
O9A C16A 1.382(6) . ?
O9A H9O 0.8400 . ?
C15A C20A 1.374(8) . ?
C15A C16A 1.405(7) . ?
C15A C21 1.514(7) . ?
C16A C17A 1.397(7) . ?
C17A C18A 1.372(9) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.379(9) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.393(7) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
O9B C20B 1.34(2) . ?
O9B H9B 0.8400 . ?
C15B C20B 1.379(16) . ?
C15B C16B 1.405(16) . ?
C16B C17B 1.395(16) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.363(17) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.384(17) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.393(16) . ?
C19B H19B 0.9500 . ?

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
_geom_angle_publ_flag
O10 Mg1 O7 90.86(8) . . ?
O10 Mg1 O1 91.03(8) . . ?
O7 Mg1 O1 176.71(8) . . ?
O10 Mg1 O25 89.42(8) . . ?
O7 Mg1 O25 88.00(7) . . ?
O1 Mg1 O25 89.32(7) . . ?
O10 Mg1 O4 175.52(8) . . ?
O7 Mg1 O4 93.29(8) . . ?
O1 Mg1 O4 84.75(8) . . ?
O25 Mg1 O4 89.03(8) . . ?
O10 Mg1 O24 91.27(7) . . ?
O7 Mg1 O24 89.28(7) . . ?
O1 Mg1 O24 93.37(7) . . ?
O25 Mg1 O24 177.21(7) . . ?
O4 Mg1 O24 90.47(7) . . ?
O10 Mg1 Mg2 70.07(5) . . ?
O7 Mg1 Mg2 111.03(5) . . ?
O1 Mg1 Mg2 72.16(5) . . ?
O25 Mg1 Mg2 151.56(6) . . ?
O4 Mg1 Mg2 109.88(5) . . ?
O24 Mg1 Mg2 30.82(4) . . ?
O11 Mg2 O11 180.00(10) . 2_756 ?
O11 Mg2 O2 88.44(8) . 2_756 ?
O11 Mg2 O2 91.56(8) 2_756 2_756 ?
O11 Mg2 O2 91.56(8) . . ?
O11 Mg2 O2 88.44(8) 2_756 . ?
O2 Mg2 O2 180.00(11) 2_756 . ?
O11 Mg2 O24 91.08(7) . . ?
O11 Mg2 O24 88.92(7) 2_756 . ?
O2 Mg2 O24 88.39(6) 2_756 . ?
O2 Mg2 O24 91.61(6) . . ?
O11 Mg2 O24 88.92(7) . 2_756 ?
O11 Mg2 O24 91.08(7) 2_756 2_756 ?
O2 Mg2 O24 91.61(6) 2_756 2_756 ?
O2 Mg2 O24 88.39(6) . 2_756 ?
O24 Mg2 O24 180.00(8) . 2_756 ?
O11 Mg2 Mg1 70.90(5) . . ?
O11 Mg2 Mg1 109.10(5) 2_756 . ?
O2 Mg2 Mg1 110.99(5) 2_756 . ?
O2 Mg2 Mg1 69.01(5) . . ?
O24 Mg2 Mg1 31.41(4) . . ?
O24 Mg2 Mg1 148.59(4) 2_756 . ?
O11 Mg2 Mg1 109.10(5) . 2_756 ?
O11 Mg2 Mg1 70.90(5) 2_756 2_756 ?
O2 Mg2 Mg1 69.01(5) 2_756 2_756 ?
O2 Mg2 Mg1 110.99(5) . 2_756 ?
O24 Mg2 Mg1 148.59(4) . 2_756 ?
O24 Mg2 Mg1 31.41(4) 2_756 2_756 ?
Mg1 Mg2 Mg1 180.00(2) . 2_756 ?
O23 Mg3 O23 180.00(13) 2_755 . ?
O23 Mg3 O22 90.16(16) 2_755 2_755 ?
O23 Mg3 O22 89.84(16) . 2_755 ?
O23 Mg3 O22 89.84(16) 2_755 . ?
O23 Mg3 O22 90.16(16) . . ?
O22 Mg3 O22 180.0(4) 2_755 . ?
O23 Mg3 O21 90.47(13) 2_755 2_755 ?
O23 Mg3 O21 89.53(13) . 2_755 ?
O22 Mg3 O21 73.64(17) 2_755 2_755 ?
O22 Mg3 O21 106.36(17) . 2_755 ?
O23 Mg3 O21 89.53(13) 2_755 . ?
O23 Mg3 O21 90.47(13) . . ?
O22 Mg3 O21 106.36(17) 2_755 . ?
O22 Mg3 O21 73.64(17) . . ?
O21 Mg3 O21 180.0(4) 2_755 . ?
O23 Mg3 O20 84.95(14) 2_755 . ?
O23 Mg3 O20 95.05(14) . . ?
O22 Mg3 O20 32.62(17) 2_755 . ?
O22 Mg3 O20 147.38(17) . . ?
O21 Mg3 O20 105.86(16) 2_755 . ?
O21 Mg3 O20 74.14(16) . . ?
O23 Mg3 O20 95.05(14) 2_755 2_755 ?
O23 Mg3 O20 84.95(14) . 2_755 ?
O22 Mg3 O20 147.38(17) 2_755 2_755 ?
O22 Mg3 O20 32.62(17) . 2_755 ?
O21 Mg3 O20 74.14(16) 2_755 2_755 ?
O21 Mg3 O20 105.86(16) . 2_755 ?
O20 Mg3 O20 180.0(3) . 2_755 ?
O23 Mg3 O19 92.67(14) 2_755 . ?
O23 Mg3 O19 87.33(14) . . ?
O22 Mg3 O19 38.17(18) 2_755 . ?
O22 Mg3 O19 141.83(18) . . ?
O21 Mg3 O19 35.59(17) 2_755 . ?
O21 Mg3 O19 144.41(17) . . ?
O20 Mg3 O19 70.70(17) . . ?
O20 Mg3 O19 109.30(17) 2_755 . ?
O23 Mg3 O19 87.33(14) 2_755 2_755 ?
O23 Mg3 O19 92.67(14) . 2_755 ?
O22 Mg3 O19 141.83(18) 2_755 2_755 ?
O22 Mg3 O19 38.17(18) . 2_755 ?
O21 Mg3 O19 144.41(17) 2_755 2_755 ?
O21 Mg3 O19 35.59(17) . 2_755 ?
O20 Mg3 O19 109.30(17) . 2_755 ?
O20 Mg3 O19 70.70(17) 2_755 2_755 ?
O19 Mg3 O19 180.00(11) . 2_755 ?
O23 Mg3 O18 86.49(13) 2_755 . ?
O23 Mg3 O18 93.51(13) . . ?
O22 Mg3 O18 107.95(17) 2_755 . ?
O22 Mg3 O18 72.05(17) . . ?
O21 Mg3 O18 34.54(16) 2_755 . ?
O21 Mg3 O18 145.46(16) . . ?
O20 Mg3 O18 139.34(17) . . ?
O20 Mg3 O18 40.66(17) 2_755 . ?
O19 Mg3 O18 70.10(17) . . ?
O19 Mg3 O18 109.90(17) 2_755 . ?
O23 Mg3 O18 93.51(13) 2_755 2_755 ?
O23 Mg3 O18 86.49(13) . 2_755 ?
O22 Mg3 O18 72.05(17) 2_755 2_755 ?
O22 Mg3 O18 107.95(17) . 2_755 ?
O21 Mg3 O18 145.46(16) 2_755 2_755 ?
O21 Mg3 O18 34.54(16) . 2_755 ?
O20 Mg3 O18 40.66(17) . 2_755 ?
O20 Mg3 O18 139.34(17) 2_755 2_755 ?
O19 Mg3 O18 109.90(17) . 2_755 ?
O19 Mg3 O18 70.10(17) 2_755 2_755 ?
O18 Mg3 O18 180.0(3) . 2_755 ?
C7 O1 Mg1 133.73(15) . . ?
C7 O2 Mg2 140.28(16) . . ?
C2 O3 H3O 109.5 . . ?
C14 O4 Mg1 128.17(15) . . ?
C9 O6 H6O 109.5 . . ?
C28 O10 Mg1 137.20(16) . . ?
C28 O11 Mg2 136.44(17) . . ?
C23 O12 H12O 109.5 . . ?
C30 O13 C31 118.9(6) . . ?
C33 O14 C32 100.6(5) . . ?
C35 O15 C34 105.9(5) . . ?
C37 O16 C36 116.0(5) . . ?
Mg3 O23 H1W 127.74(16) . . ?
Mg3 O23 H2W 133.1(2) . . ?
H1W O23 H2W 98.7(2) . . ?
Mg2 O24 Mg1 117.77(8) . . ?
Mg2 O24 H3W 113.14(12) . . ?
Mg1 O24 H3W 104.94(12) . . ?
Mg2 O24 H4W 113.75(13) . . ?
Mg1 O24 H4W 106.09(13) . . ?
H3W O24 H4W 99.15(16) . . ?
Mg1 O25 H5W 126.61(14) . . ?
Mg1 O25 H6W 128.45(16) . . ?
H5W O25 H6W 104.20(17) . . ?
C6 C1 C2 118.7(2) . . ?
C6 C1 C7 119.7(2) . . ?
C2 C1 C7 121.6(2) . . ?
O3 C2 C3 118.8(2) . . ?
O3 C2 C1 121.0(2) . . ?
C3 C2 C1 120.3(2) . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 H6A 119.7 . . ?
C1 C6 H6A 119.7 . . ?
O2 C7 O1 124.6(2) . . ?
O2 C7 C1 119.0(2) . . ?
O1 C7 C1 116.5(2) . . ?
C13 C8 C9 118.7(3) . . ?
C13 C8 C14 119.9(2) . . ?
C9 C8 C14 121.4(2) . . ?
O6 C9 C10 118.8(3) . . ?
O6 C9 C8 121.3(2) . . ?
C10 C9 C8 119.9(3) . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C12 C13 C8 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
O5 C14 O4 124.3(2) . . ?
O5 C14 C8 118.6(2) . . ?
O4 C14 C8 117.1(2) . . ?
C23 C22 C27 119.5(3) . . ?
C23 C22 C28 121.0(2) . . ?
C27 C22 C28 119.4(2) . . ?
O12 C23 C24 117.9(3) . . ?
O12 C23 C22 122.5(3) . . ?
C24 C23 C22 119.6(3) . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 C24 121.6(3) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 119.1(3) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C22 120.6(3) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
O11 C28 O10 124.8(2) . . ?
O11 C28 C22 118.5(2) . . ?
O10 C28 C22 116.7(2) . . ?
O17A C29 O17B 61.7(10) . . ?
O17A C29 C30 106.5(5) . . ?
O17B C29 C30 131.1(12) . . ?
O17A C29 H29A 110.4 . . ?
O17B C29 H29A 49.4 . . ?
C30 C29 H29A 110.4 . . ?
O17A C29 H29B 110.4 . . ?
O17B C29 H29B 118.2 . . ?
C30 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
O13 C30 C29 110.3(5) . . ?
O13 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
O13 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 O13 111.5(6) . . ?
C32 C31 H31A 109.3 . . ?
O13 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
O13 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 O14 106.5(6) . . ?
C31 C32 H32A 110.4 . . ?
O14 C32 H32A 110.4 . . ?
C31 C32 H32B 110.4 . . ?
O14 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
O14 C33 C34 104.6(6) . . ?
O14 C33 H33A 110.8 . . ?
C34 C33 H33A 110.8 . . ?
O14 C33 H33B 110.8 . . ?
C34 C33 H33B 110.8 . . ?
H33A C33 H33B 108.9 . . ?
C33 C34 O15 113.9(6) . . ?
C33 C34 H34A 108.8 . . ?
O15 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
O15 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
O15 C35 C36 103.8(6) . . ?
O15 C35 H35A 111.0 . . ?
C36 C35 H35A 111.0 . . ?
O15 C35 H35B 111.0 . . ?
C36 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
C35 C36 O16 116.0(4) . . ?
C35 C36 H36A 108.3 . . ?
O16 C36 H36A 108.3 . . ?
C35 C36 H36B 108.3 . . ?
O16 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
O16 C37 C38 107.9(4) . . ?
O16 C37 H37A 110.1 . . ?
C38 C37 H37A 110.1 . . ?
O16 C37 H37B 110.1 . . ?
C38 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
O17A C38 C37 108.3(4) . . ?
O17A C38 O17B 55.8(10) . . ?
C37 C38 O17B 136.0(10) . . ?
O17A C38 H38A 110.0 . . ?
C37 C38 H38A 110.0 . . ?
O17B C38 H38A 113.9 . . ?
O17A C38 H38B 110.0 . . ?
C37 C38 H38B 110.0 . . ?
O17B C38 H38B 55.7 . . ?
H38A C38 H38B 108.4 . . ?
N1 C49 C50 178.3(12) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N2 C51 C52 175.4(8) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C39 O18 C48 114.1(8) . . ?
C39 O18 Mg3 115.5(7) . . ?
C48 O18 Mg3 114.5(9) . . ?
C40 O19 C41 112.5(8) . . ?
C40 O19 Mg3 120.6(4) . . ?
C41 O19 Mg3 121.4(8) . . ?
C42 O20 C43 118.3(9) . . ?
C42 O20 Mg3 119.7(8) . . ?
C43 O20 Mg3 115.0(6) . . ?
C44 O21 C45 113.6(8) . . ?
C44 O21 Mg3 119.9(7) . . ?
C45 O21 Mg3 117.9(6) . . ?
C46 O22 C47 115.8(9) . . ?
C46 O22 Mg3 119.6(6) . . ?
C47 O22 Mg3 122.4(6) . . ?
O18 C39 C40 104.1(9) . . ?
O18 C39 H39A 110.9 . . ?
C40 C39 H39A 110.9 . . ?
O18 C39 H39B 110.9 . . ?
C40 C39 H39B 110.9 . . ?
H39A C39 H39B 108.9 . . ?
O19 C40 C39 104.8(9) . . ?
O19 C40 H40A 110.8 . . ?
C39 C40 H40A 110.8 . . ?
O19 C40 H40B 110.8 . . ?
C39 C40 H40B 110.8 . . ?
H40A C40 H40B 108.9 . . ?
O19 C41 C42 104.3(13) . . ?
O19 C41 H41A 110.9 . . ?
C42 C41 H41A 110.9 . . ?
O19 C41 H41B 110.9 . . ?
C42 C41 H41B 110.9 . . ?
H41A C41 H41B 108.9 . . ?
O20 C42 C41 115.0(14) . . ?
O20 C42 H42A 108.5 . . ?
C41 C42 H42A 108.5 . . ?
O20 C42 H42B 108.5 . . ?
C41 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
O20 C43 C44 113.8(11) . . ?
O20 C43 H43A 108.8 . . ?
C44 C43 H43A 108.8 . . ?
O20 C43 H43B 108.8 . . ?
C44 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
O21 C44 C43 110.6(10) . . ?
O21 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 . . ?
O21 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
O21 C45 C46 108.2(9) . . ?
O21 C45 H45A 110.1 . . ?
C46 C45 H45A 110.1 . . ?
O21 C45 H45B 110.1 . . ?
C46 C45 H45B 110.1 . . ?
H45A C45 H45B 108.4 . . ?
O22 C46 C45 110.5(10) . . ?
O22 C46 H46A 109.6 . . ?
C45 C46 H46A 109.6 . . ?
O22 C46 H46B 109.6 . . ?
C45 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
O22 C47 C48 106.1(12) . . ?
O22 C47 H47A 110.5 . . ?
C48 C47 H47A 110.5 . . ?
O22 C47 H47B 110.5 . . ?
C48 C47 H47B 110.5 . . ?
H47A C47 H47B 108.7 . . ?
O18 C48 C47 105.7(13) . . ?
O18 C48 H48A 110.6 . . ?
C47 C48 H48A 110.6 . . ?
O18 C48 H48B 110.6 . . ?
C47 C48 H48B 110.6 . . ?
H48A C48 H48B 108.7 . . ?
C21 O7 Mg1 130.97(15) . . ?
C20A C15A C16A 119.2(5) . . ?
C20A C15A C21 122.5(6) . . ?
C16A C15A C21 118.3(6) . . ?
O9A C16A C17A 118.3(6) . . ?
O9A C16A C15A 122.8(6) . . ?
C17A C16A C15A 118.9(6) . . ?
C18A C17A C16A 119.9(6) . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C18A C19A 122.1(6) . . ?
C17A C18A H18A 119.0 . . ?
C19A C18A H18A 119.0 . . ?
C18A C19A C20A 117.5(7) . . ?
C18A C19A H19A 121.3 . . ?
C20A C19A H19A 121.3 . . ?
C15A C20A C19A 122.2(7) . . ?
C15A C20A H20A 118.9 . . ?
C19A C20A H20A 118.9 . . ?
O8 C21 O7 123.7(2) . . ?
O8 C21 C15A 116.9(3) . . ?
O7 C21 C15A 119.5(3) . . ?
C29 O17A C38 114.0(5) . . ?
C29 O17B C38 102.3(15) . . ?
C20B O9B H9B 109.5 . . ?
C20B C15B C16B 118.2(18) . . ?
C17B C16B C15B 117.8(19) . . ?
C17B C16B H16B 121.1 . . ?
C15B C16B H16B 121.1 . . ?
C18B C17B C16B 121(2) . . ?
C18B C17B H17B 119.4 . . ?
C16B C17B H17B 119.4 . . ?
C17B C18B C19B 120(2) . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C18B C19B C20B 116.5(18) . . ?
C18B C19B H19B 121.8 . . ?
C20B C19B H19B 121.8 . . ?
O9B C20B C15B 129(2) . . ?
O9B C20B C19B 106(2) . . ?
C15B C20B C19B 123.5(18) . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 Mg1 Mg2 O11 -3.58(8) . . . . ?
O7 Mg1 Mg2 O11 79.38(9) . . . . ?
O1 Mg1 Mg2 O11 -101.45(8) . . . . ?
O25 Mg1 Mg2 O11 -49.78(15) . . . . ?
O4 Mg1 Mg2 O11 -178.82(8) . . . . ?
O24 Mg1 Mg2 O11 127.26(11) . . . . ?
O10 Mg1 Mg2 O11 176.42(8) . . . 2_756 ?
O7 Mg1 Mg2 O11 -100.62(9) . . . 2_756 ?
O1 Mg1 Mg2 O11 78.55(8) . . . 2_756 ?
O25 Mg1 Mg2 O11 130.22(15) . . . 2_756 ?
O4 Mg1 Mg2 O11 1.18(8) . . . 2_756 ?
O24 Mg1 Mg2 O11 -52.74(11) . . . 2_756 ?
O10 Mg1 Mg2 O2 -84.16(9) . . . 2_756 ?
O7 Mg1 Mg2 O2 -1.20(9) . . . 2_756 ?
O1 Mg1 Mg2 O2 177.97(8) . . . 2_756 ?
O25 Mg1 Mg2 O2 -130.37(14) . . . 2_756 ?
O4 Mg1 Mg2 O2 100.60(8) . . . 2_756 ?
O24 Mg1 Mg2 O2 46.68(11) . . . 2_756 ?
O10 Mg1 Mg2 O2 95.84(9) . . . . ?
O7 Mg1 Mg2 O2 178.80(9) . . . . ?
O1 Mg1 Mg2 O2 -2.03(8) . . . . ?
O25 Mg1 Mg2 O2 49.63(14) . . . . ?
O4 Mg1 Mg2 O2 -79.40(8) . . . . ?
O24 Mg1 Mg2 O2 -133.32(11) . . . . ?
O10 Mg1 Mg2 O24 -130.84(11) . . . . ?
O7 Mg1 Mg2 O24 -47.88(11) . . . . ?
O1 Mg1 Mg2 O24 131.29(11) . . . . ?
O25 Mg1 Mg2 O24 -177.04(17) . . . . ?
O4 Mg1 Mg2 O24 53.92(10) . . . . ?
O10 Mg1 Mg2 O24 49.16(11) . . . 2_756 ?
O7 Mg1 Mg2 O24 132.12(11) . . . 2_756 ?
O1 Mg1 Mg2 O24 -48.71(11) . . . 2_756 ?
O25 Mg1 Mg2 O24 2.96(17) . . . 2_756 ?
O4 Mg1 Mg2 O24 -126.08(10) . . . 2_756 ?
O24 Mg1 Mg2 O24 180.0 . . . 2_756 ?
O10 Mg1 Mg2 Mg1 90(78) . . . 2_756 ?
O7 Mg1 Mg2 Mg1 173(78) . . . 2_756 ?
O1 Mg1 Mg2 Mg1 -7(78) . . . 2_756 ?
O25 Mg1 Mg2 Mg1 44(100) . . . 2_756 ?
O4 Mg1 Mg2 Mg1 -85(78) . . . 2_756 ?
O24 Mg1 Mg2 Mg1 -139(78) . . . 2_756 ?
O10 Mg1 O1 C7 -68.1(2) . . . . ?
O7 Mg1 O1 C7 166.9(14) . . . . ?
O25 Mg1 O1 C7 -157.5(2) . . . . ?
O4 Mg1 O1 C7 113.4(2) . . . . ?
O24 Mg1 O1 C7 23.2(2) . . . . ?
Mg2 Mg1 O1 C7 0.5(2) . . . . ?
O11 Mg2 O2 C7 74.7(3) . . . . ?
O11 Mg2 O2 C7 -105.3(3) 2_756 . . . ?
O2 Mg2 O2 C7 -163(100) 2_756 . . . ?
O24 Mg2 O2 C7 -16.4(3) . . . . ?
O24 Mg2 O2 C7 163.6(3) 2_756 . . . ?
Mg1 Mg2 O2 C7 5.9(3) . . . . ?
Mg1 Mg2 O2 C7 -174.1(3) 2_756 . . . ?
O10 Mg1 O4 C14 -96.8(10) . . . . ?
O7 Mg1 O4 C14 105.5(2) . . . . ?
O1 Mg1 O4 C14 -77.2(2) . . . . ?
O25 Mg1 O4 C14 -166.6(2) . . . . ?
O24 Mg1 O4 C14 16.2(2) . . . . ?
Mg2 Mg1 O4 C14 -8.3(2) . . . . ?
O7 Mg1 O10 C28 -103.9(2) . . . . ?
O1 Mg1 O10 C28 78.8(2) . . . . ?
O25 Mg1 O10 C28 168.1(2) . . . . ?
O4 Mg1 O10 C28 98.4(10) . . . . ?
O24 Mg1 O10 C28 -14.6(3) . . . . ?
Mg2 Mg1 O10 C28 8.2(2) . . . . ?
O11 Mg2 O11 C28 -147(100) 2_756 . . . ?
O2 Mg2 O11 C28 115.1(2) 2_756 . . . ?
O2 Mg2 O11 C28 -64.9(2) . . . . ?
O24 Mg2 O11 C28 26.7(2) . . . . ?
O24 Mg2 O11 C28 -153.3(2) 2_756 . . . ?
Mg1 Mg2 O11 C28 2.2(2) . . . . ?
Mg1 Mg2 O11 C28 -177.8(2) 2_756 . . . ?
O11 Mg2 O24 Mg1 -48.79(9) . . . . ?
O11 Mg2 O24 Mg1 131.21(9) 2_756 . . . ?
O2 Mg2 O24 Mg1 -137.20(9) 2_756 . . . ?
O2 Mg2 O24 Mg1 42.80(9) . . . . ?
O24 Mg2 O24 Mg1 50(100) 2_756 . . . ?
Mg1 Mg2 O24 Mg1 180.0 2_756 . . . ?
O10 Mg1 O24 Mg2 45.35(10) . . . . ?
O7 Mg1 O24 Mg2 136.19(9) . . . . ?
O1 Mg1 O24 Mg2 -45.76(10) . . . . ?
O25 Mg1 O24 Mg2 149.7(17) . . . . ?
O4 Mg1 O24 Mg2 -130.53(9) . . . . ?
C6 C1 C2 O3 179.2(3) . . . . ?
C7 C1 C2 O3 -1.1(4) . . . . ?
C6 C1 C2 C3 -1.0(4) . . . . ?
C7 C1 C2 C3 178.7(3) . . . . ?
O3 C2 C3 C4 -178.9(3) . . . . ?
C1 C2 C3 C4 1.3(5) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C4 C5 C6 C1 0.7(6) . . . . ?
C2 C1 C6 C5 0.0(5) . . . . ?
C7 C1 C6 C5 -179.7(3) . . . . ?
Mg2 O2 C7 O1 -7.7(5) . . . . ?
Mg2 O2 C7 C1 171.44(19) . . . . ?
Mg1 O1 C7 O2 2.7(4) . . . . ?
Mg1 O1 C7 C1 -176.47(17) . . . . ?
C6 C1 C7 O2 3.4(4) . . . . ?
C2 C1 C7 O2 -176.3(2) . . . . ?
C6 C1 C7 O1 -177.4(2) . . . . ?
C2 C1 C7 O1 3.0(4) . . . . ?
C13 C8 C9 O6 -177.5(3) . . . . ?
C14 C8 C9 O6 3.4(4) . . . . ?
C13 C8 C9 C10 2.9(4) . . . . ?
C14 C8 C9 C10 -176.3(3) . . . . ?
O6 C9 C10 C11 177.2(3) . . . . ?
C8 C9 C10 C11 -3.2(5) . . . . ?
C9 C10 C11 C12 1.0(6) . . . . ?
C10 C11 C12 C13 1.5(6) . . . . ?
C11 C12 C13 C8 -1.7(6) . . . . ?
C9 C8 C13 C12 -0.5(5) . . . . ?
C14 C8 C13 C12 178.7(3) . . . . ?
Mg1 O4 C14 O5 -20.5(4) . . . . ?
Mg1 O4 C14 C8 158.86(16) . . . . ?
C13 C8 C14 O5 -8.3(4) . . . . ?
C9 C8 C14 O5 170.8(2) . . . . ?
C13 C8 C14 O4 172.3(2) . . . . ?
C9 C8 C14 O4 -8.6(4) . . . . ?
C27 C22 C23 O12 179.8(3) . . . . ?
C28 C22 C23 O12 1.6(4) . . . . ?
C27 C22 C23 C24 0.6(4) . . . . ?
C28 C22 C23 C24 -177.5(3) . . . . ?
O12 C23 C24 C25 -179.5(3) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C23 C24 C25 C26 -0.6(6) . . . . ?
C24 C25 C26 C27 1.2(6) . . . . ?
C25 C26 C27 C22 -0.8(5) . . . . ?
C23 C22 C27 C26 -0.1(4) . . . . ?
C28 C22 C27 C26 178.1(3) . . . . ?
Mg2 O11 C28 O10 2.1(4) . . . . ?
Mg2 O11 C28 C22 -177.52(17) . . . . ?
Mg1 O10 C28 O11 -10.1(4) . . . . ?
Mg1 O10 C28 C22 169.53(17) . . . . ?
C23 C22 C28 O11 178.2(2) . . . . ?
C27 C22 C28 O11 0.0(3) . . . . ?
C23 C22 C28 O10 -1.4(3) . . . . ?
C27 C22 C28 O10 -179.6(2) . . . . ?
C31 O13 C30 C29 164.0(5) . . . . ?
O17A C29 C30 O13 -69.4(6) . . . . ?
O17B C29 C30 O13 -2.8(16) . . . . ?
C30 O13 C31 C32 -84.6(8) . . . . ?
O13 C31 C32 O14 -68.0(9) . . . . ?
C33 O14 C32 C31 160.9(7) . . . . ?
C32 O14 C33 C34 179.1(6) . . . . ?
O14 C33 C34 O15 70.4(8) . . . . ?
C35 O15 C34 C33 84.8(7) . . . . ?
C34 O15 C35 C36 -174.8(5) . . . . ?
O15 C35 C36 O16 66.7(8) . . . . ?
C37 O16 C36 C35 91.5(7) . . . . ?
C36 O16 C37 C38 -161.4(4) . . . . ?
O16 C37 C38 O17A 73.9(5) . . . . ?
O16 C37 C38 O17B 14.6(16) . . . . ?
O23 Mg3 O18 C39 116.7(6) 2_755 . . . ?
O23 Mg3 O18 C39 -63.3(6) . . . . ?
O22 Mg3 O18 C39 27.7(7) 2_755 . . . ?
O22 Mg3 O18 C39 -152.3(7) . . . . ?
O21 Mg3 O18 C39 20.8(6) 2_755 . . . ?
O21 Mg3 O18 C39 -159.2(6) . . . . ?
O20 Mg3 O18 C39 38.6(7) . . . . ?
O20 Mg3 O18 C39 -141.4(7) 2_755 . . . ?
O19 Mg3 O18 C39 22.6(6) . . . . ?
O19 Mg3 O18 C39 -157.4(6) 2_755 . . . ?
O18 Mg3 O18 C39 0.0(2) 2_755 . . . ?
O23 Mg3 O18 C48 -107.7(8) 2_755 . . . ?
O23 Mg3 O18 C48 72.3(8) . . . . ?
O22 Mg3 O18 C48 163.2(8) 2_755 . . . ?
O22 Mg3 O18 C48 -16.8(8) . . . . ?
O21 Mg3 O18 C48 156.3(9) 2_755 . . . ?
O21 Mg3 O18 C48 -23.7(9) . . . . ?
O20 Mg3 O18 C48 174.2(8) . . . . ?
O20 Mg3 O18 C48 -5.8(8) 2_755 . . . ?
O19 Mg3 O18 C48 158.1(8) . . . . ?
O19 Mg3 O18 C48 -21.9(8) 2_755 . . . ?
O18 Mg3 O18 C48 0.0(3) 2_755 . . . ?
O23 Mg3 O19 C40 -74.3(6) 2_755 . . . ?
O23 Mg3 O19 C40 105.7(6) . . . . ?
O22 Mg3 O19 C40 -161.1(7) 2_755 . . . ?
O22 Mg3 O19 C40 18.9(7) . . . . ?
O21 Mg3 O19 C40 12.8(6) 2_755 . . . ?
O21 Mg3 O19 C40 -167.2(6) . . . . ?
O20 Mg3 O19 C40 -158.0(6) . . . . ?
O20 Mg3 O19 C40 22.0(6) 2_755 . . . ?
O19 Mg3 O19 C40 0.0(3) 2_755 . . . ?
O18 Mg3 O19 C40 11.0(6) . . . . ?
O18 Mg3 O19 C40 -169.0(6) 2_755 . . . ?
O23 Mg3 O19 C41 77.8(9) 2_755 . . . ?
O23 Mg3 O19 C41 -102.2(9) . . . . ?
O22 Mg3 O19 C41 -9.0(9) 2_755 . . . ?
O22 Mg3 O19 C41 171.0(9) . . . . ?
O21 Mg3 O19 C41 164.9(10) 2_755 . . . ?
O21 Mg3 O19 C41 -15.1(10) . . . . ?
O20 Mg3 O19 C41 -5.9(9) . . . . ?
O20 Mg3 O19 C41 174.1(9) 2_755 . . . ?
O19 Mg3 O19 C41 0.0(3) 2_755 . . . ?
O18 Mg3 O19 C41 163.1(9) . . . . ?
O18 Mg3 O19 C41 -16.9(9) 2_755 . . . ?
O23 Mg3 O20 C42 -109.4(10) 2_755 . . . ?
O23 Mg3 O20 C42 70.6(10) . . . . ?
O22 Mg3 O20 C42 -11.1(10) 2_755 . . . ?
O22 Mg3 O20 C42 168.9(10) . . . . ?
O21 Mg3 O20 C42 -20.3(10) 2_755 . . . ?
O21 Mg3 O20 C42 159.7(10) . . . . ?
O20 Mg3 O20 C42 0.0(4) 2_755 . . . ?
O19 Mg3 O20 C42 -14.7(10) . . . . ?
O19 Mg3 O20 C42 165.3(10) 2_755 . . . ?
O18 Mg3 O20 C42 -30.7(11) . . . . ?
O18 Mg3 O20 C42 149.3(11) 2_755 . . . ?
O23 Mg3 O20 C43 100.3(9) 2_755 . . . ?
O23 Mg3 O20 C43 -79.7(9) . . . . ?
O22 Mg3 O20 C43 -161.5(10) 2_755 . . . ?
O22 Mg3 O20 C43 18.5(10) . . . . ?
O21 Mg3 O20 C43 -170.7(9) 2_755 . . . ?
O21 Mg3 O20 C43 9.3(9) . . . . ?
O20 Mg3 O20 C43 0.0(3) 2_755 . . . ?
O19 Mg3 O20 C43 -165.1(9) . . . . ?
O19 Mg3 O20 C43 14.9(9) 2_755 . . . ?
O18 Mg3 O20 C43 178.9(9) . . . . ?
O18 Mg3 O20 C43 -1.1(9) 2_755 . . . ?
O23 Mg3 O21 C44 -76.8(10) 2_755 . . . ?
O23 Mg3 O21 C44 103.2(10) . . . . ?
O22 Mg3 O21 C44 13.2(10) 2_755 . . . ?
O22 Mg3 O21 C44 -166.8(10) . . . . ?
O21 Mg3 O21 C44 0(100) 2_755 . . . ?
O20 Mg3 O21 C44 8.1(10) . . . . ?
O20 Mg3 O21 C44 -171.9(10) 2_755 . . . ?
O19 Mg3 O21 C44 17.2(11) . . . . ?
O19 Mg3 O21 C44 -162.8(11) 2_755 . . . ?
O18 Mg3 O21 C44 -159.9(10) . . . . ?
O18 Mg3 O21 C44 20.1(10) 2_755 . . . ?
O23 Mg3 O21 C45 68.9(7) 2_755 . . . ?
O23 Mg3 O21 C45 -111.1(7) . . . . ?
O22 Mg3 O21 C45 159.0(7) 2_755 . . . ?
O22 Mg3 O21 C45 -21.0(7) . . . . ?
O21 Mg3 O21 C45 0(100) 2_755 . . . ?
O20 Mg3 O21 C45 153.8(7) . . . . ?
O20 Mg3 O21 C45 -26.2(7) 2_755 . . . ?
O19 Mg3 O21 C45 162.9(7) . . . . ?
O19 Mg3 O21 C45 -17.1(7) 2_755 . . . ?
O18 Mg3 O21 C45 -14.2(8) . . . . ?
O18 Mg3 O21 C45 165.8(8) 2_755 . . . ?
O23 Mg3 O22 C46 -89.3(11) 2_755 . . . ?
O23 Mg3 O22 C46 90.7(11) . . . . ?
O22 Mg3 O22 C46 0.0(4) 2_755 . . . ?
O21 Mg3 O22 C46 -179.7(11) 2_755 . . . ?
O21 Mg3 O22 C46 0.3(11) . . . . ?
O20 Mg3 O22 C46 -8.9(12) . . . . ?
O20 Mg3 O22 C46 171.1(12) 2_755 . . . ?
O19 Mg3 O22 C46 176.6(11) . . . . ?
O19 Mg3 O22 C46 -3.4(11) 2_755 . . . ?
O18 Mg3 O22 C46 -175.7(11) . . . . ?
O18 Mg3 O22 C46 4.3(11) 2_755 . . . ?
O23 Mg3 O22 C47 73.2(6) 2_755 . . . ?
O23 Mg3 O22 C47 -106.8(6) . . . . ?
O22 Mg3 O22 C47 0.0(4) 2_755 . . . ?
O21 Mg3 O22 C47 -17.3(7) 2_755 . . . ?
O21 Mg3 O22 C47 162.7(7) . . . . ?
O20 Mg3 O22 C47 153.5(6) . . . . ?
O20 Mg3 O22 C47 -26.5(6) 2_755 . . . ?
O19 Mg3 O22 C47 -20.9(8) . . . . ?
O19 Mg3 O22 C47 159.1(8) 2_755 . . . ?
O18 Mg3 O22 C47 -13.2(6) . . . . ?
O18 Mg3 O22 C47 166.8(6) 2_755 . . . ?
C48 O18 C39 C40 177.1(12) . . . . ?
Mg3 O18 C39 C40 -47.2(10) . . . . ?
C41 O19 C40 C39 168.0(10) . . . . ?
Mg3 O19 C40 C39 -37.7(9) . . . . ?
O18 C39 C40 O19 51.6(10) . . . . ?
C40 O19 C41 C42 174.6(11) . . . . ?
Mg3 O19 C41 C42 20.5(16) . . . . ?
C43 O20 C42 C41 -179.1(14) . . . . ?
Mg3 O20 C42 C41 31.5(19) . . . . ?
O19 C41 C42 O20 -32(2) . . . . ?
C42 O20 C43 C44 -173.8(15) . . . . ?
Mg3 O20 C43 C44 -23.0(18) . . . . ?
C45 O21 C44 C43 -168.6(13) . . . . ?
Mg3 O21 C44 C43 -21.5(19) . . . . ?
O20 C43 C44 O21 29(2) . . . . ?
C44 O21 C45 C46 -177.6(14) . . . . ?
Mg3 O21 C45 C46 34.6(13) . . . . ?
C47 O22 C46 C45 -146.9(12) . . . . ?
Mg3 O22 C46 C45 16.7(18) . . . . ?
O21 C45 C46 O22 -31.9(19) . . . . ?
C46 O22 C47 C48 -159.8(13) . . . . ?
Mg3 O22 C47 C48 37.1(12) . . . . ?
C39 O18 C48 C47 175.1(11) . . . . ?
Mg3 O18 C48 C47 38.9(15) . . . . ?
O22 C47 C48 O18 -46.2(15) . . . . ?
O10 Mg1 O7 C21 76.3(2) . . . . ?
O1 Mg1 O7 C21 -158.7(14) . . . . ?
O25 Mg1 O7 C21 165.7(2) . . . . ?
O4 Mg1 O7 C21 -105.4(2) . . . . ?
O24 Mg1 O7 C21 -14.9(2) . . . . ?
Mg2 Mg1 O7 C21 7.4(2) . . . . ?
C20A C15A C16A O9A -176.6(8) . . . . ?
C21 C15A C16A O9A 1.6(13) . . . . ?
C20A C15A C16A C17A 4.4(15) . . . . ?
C21 C15A C16A C17A -177.4(8) . . . . ?
O9A C16A C17A C18A 175.5(9) . . . . ?
C15A C16A C17A C18A -5.4(16) . . . . ?
C16A C17A C18A C19A 5.2(17) . . . . ?
C17A C18A C19A C20A -3.7(17) . . . . ?
C16A C15A C20A C19A -3.1(16) . . . . ?
C21 C15A C20A C19A 178.7(9) . . . . ?
C18A C19A C20A C15A 2.7(17) . . . . ?
Mg1 O7 C21 O8 6.5(4) . . . . ?
Mg1 O7 C21 C15A -174.0(5) . . . . ?
C20A C15A C21 O8 -1.6(12) . . . . ?
C16A C15A C21 O8 -179.8(7) . . . . ?
C20A C15A C21 O7 178.8(8) . . . . ?
C16A C15A C21 O7 0.6(11) . . . . ?
O17B C29 O17A C38 44.3(13) . . . . ?
C30 C29 O17A C38 172.5(5) . . . . ?
C37 C38 O17A C29 -174.3(4) . . . . ?
O17B C38 O17A C29 -40.5(11) . . . . ?
O17A C29 O17B C38 -35.3(8) . . . . ?
C30 C29 O17B C38 -123.0(13) . . . . ?
O17A C38 O17B C29 36.6(9) . . . . ?
C37 C38 O17B C29 117.5(14) . . . . ?
C20B C15B C16B C17B -6(5) . . . . ?
C15B C16B C17B C18B 14(5) . . . . ?
C16B C17B C18B C19B -20(6) . . . . ?
C17B C18B C19B C20B 16(6) . . . . ?
C16B C15B C20B O9B 170(3) . . . . ?
C16B C15B C20B C19B 2(6) . . . . ?
C18B C19B C20B O9B -177(3) . . . . ?
C18B C19B C20B C15B -8(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.081

_vrf_PLAT242_1                   
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PROBLEM:
Check Low Ueq as Compared to Neighbors for O13,
Check Low Ueq as Compared to Neighbors for O14,
Check Low Ueq as Compared to Neighbors for O17A,
Check Low Ueq as Compared to Neighbors for O21
Check Low Ueq as Compared to Neighbors for O15
Check Low Ueq as Compared to Neighbors for O16
Check Low Ueq as Compared to Neighbors for C15B
Check Low Ueq as Compared to Neighbors for C17B
Check Low Ueq as Compared to Neighbors for O20
Check Low Ueq as Compared to Neighbors for C41
Check Low Ueq as Compared to Neighbors for C43

RESPONSE: The apparent low Ueq values for oxygen atoms
are the result of the flexible nature of the partially
disordered crown ether ring. The oxygen atoms are
interacting with the metal complex through hydrogen
bonding interactions and it is expected they would
exhibit less thermal motion than the neighbouring
methylene groups.
The low thermal factors for C41, C43, C15B and C17B are
related to the fact that these atoms belong to disordered
sites that overlap with their disordered counterparts.
The Ueq will be affected by the extent of overlap
for a particular atom.
;

_vrf_PLAT230_1                   
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PROBLEM: Hirshfeld Test Diff for O14 -- C33..8.60 su
Hirshfeld Test Diff for O15 -- C35..10.26 su
Hirshfeld Test Diff for C33 -- C34..10.47 su
Hirshfeld Test Diff for C35 -- C36..9.50 su
RESPONSE: the crown ether moiety is flexible and
partially disordered
;

_vrf_PLAT241_1                   
;
PROBLEM:
Check High Ueq as Compared to Neighbors for C30
Check High Ueq as Compared to Neighbors for C31
Check High Ueq as Compared to Neighbors for C32
Check High Ueq as Compared to Neighbors for C33
Check High Ueq as Compared to Neighbors for C35
Check High Ueq as Compared to Neighbors for C36
RESPONSE: The methylene groups are located next to oxygen atoms
that are "anchored" to the metal complex through hydrogen
bonding
;

_vrf_PLAT213_1                   
;
PROBLEM:
Atom C15B has ADP max/min Ratio ..... 3.30 prola
Atom C36 has ADP max/min Ratio ..... 3.20 prola
RESPONSE: Atom C15B is in a minor occupancy disordered site which
is heavily overlapping with the major occupancy one.
Atom C36 belongs to a flexible crown ether aliphatic group which
is also partially disordered.
;

_vrf_PLAT215_1                   
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PROBLEM: Disordered C44 has ADP max/min Ratio ..... 3.70
RESPONSE: Atom C44 is overlaping with the disordered C39 and it is
also very likely that it is highly mobile
;

_vrf_PLAT220_1                   
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PROBLEM: Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.14 Ratio
RESPONSE: The structure contains numerous disordered and flexible
fragments
;

_vrf_PLAT245_1                   
;
PROBLEM: U(iso) H38A Smaller than U(eq) O17B by ... 0.02 AngSq
RESPONSE: H38A and O17B are not connected, this alert is an error.
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