#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:01:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180244 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/30/7113012.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7113012
loop_
_publ_author_name
'Chow, Ernest H. H.'
'Strobridge, Fiona C.'
'Friscić, Tomislav'
_publ_section_title
;
 Mechanochemistry of magnesium oxide revisited: facile derivatisation of
 pharmaceuticals using coordination and supramolecular chemistry.
;
_journal_issue                   34
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6368
_journal_page_last               6370
_journal_paper_doi               10.1039/c0cc01337d
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         '2(C13 H34 O2) 8 (H2 O) Mg'
_chemical_formula_sum            'C26 H50 Mg O12'
_chemical_formula_weight         578.97
_chemical_name_common            'magnesium ibuprofenate octahydrate'
_chemical_name_systematic
;
magnesium ibuprofenate octahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.677(2)
_cell_angle_beta                 85.513(2)
_cell_angle_gamma                88.711(2)
_cell_formula_units_Z            2
_cell_length_a                   6.5483(2)
_cell_length_b                   10.7963(3)
_cell_length_c                   23.2598(7)
_cell_measurement_reflns_used    18941
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1617.63(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11796
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7090
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0671P)²+1.1025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                4826
_reflns_number_total             7090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc01337d.txt
_cod_data_source_block           Mg-ibu-LT
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7113012
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_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_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'
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
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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 .
