#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/71/4337165.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_4337165
loop_
_publ_author_name
'Gao, Yuan'
'Dai, Zhongran'
'Zhang, Jinjin'
'Ma, Xinxian'
'Tang, Ning'
'Wu, Jincai'
_publ_section_title
;
 Trinuclear and Tetranuclear Magnesium Alkoxide Clusters as Highly Active
 Initiators for Ring-Opening Polymerization of l-Lactide.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              716
_journal_page_last               726
_journal_paper_doi               10.1021/ic401459a
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C42 H76 Mg4 O14 C4 O'
_chemical_formula_sum            'C23 H38 Mg2 O7.5'
_chemical_formula_weight         483.15
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                109.035(13)
_cell_angle_beta                 104.169(12)
_cell_angle_gamma                105.590(14)
_cell_formula_units_Z            2
_cell_length_a                   10.4677(16)
_cell_length_b                   10.9528(18)
_cell_length_c                   13.4461(17)
_cell_measurement_reflns_used    4229
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      27.5170
_cell_measurement_theta_min      3.4330
_cell_volume                     1306.8(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9790
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.565
_diffrn_reflns_theta_min         3.005
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.2300
_exptl_crystal_size_min          0.2100
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         5892
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0709P)²+1.1474P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1645
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4512
_reflns_number_total             5892
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic401459a_si_001.cif
_cod_data_source_block           gaoyuan0506_1
_cod_original_formula_sum        'C23 H38 Mg2 O7.50'
_cod_database_code               4337165
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mg1 Mg 0.68718(8) 0.72176(7) 0.18468(6) 0.02349(19) Uani 1 1 d . . .
Mg2 Mg 0.37994(7) 0.55311(7) 0.01633(6) 0.02054(18) Uani 1 1 d . . .
O1 O 0.78747(19) 0.91150(17) 0.22555(15) 0.0357(4) Uani 1 1 d . . .
O2 O 0.75544(17) 0.56750(16) 0.14076(13) 0.0279(4) Uani 1 1 d . . .
O3 O 0.7965(3) 0.7281(2) 0.34746(15) 0.0552(6) Uani 1 1 d . . .
O4 O 0.58090(15) 0.62735(14) 0.00766(12) 0.0203(3) Uani 1 1 d . . .
O5 O 0.37932(17) 0.73309(16) -0.01853(15) 0.0309(4) Uani 1 1 d . . .
O6 O 0.49312(17) 0.66582(17) 0.18321(13) 0.0283(4) Uani 1 1 d . . .
O7 O 0.21630(17) 0.52828(17) 0.08649(14) 0.0300(4) Uani 1 1 d . . .
O8 O 0.4420(9) 0.4096(9) 0.3750(7) 0.112(2) Uani 0.5 1 d . U P
C1 C 0.8536(2) 1.0476(2) 0.26664(18) 0.0244(5) Uani 1 1 d . . .
C2 C 0.9776(2) 1.1047(2) 0.24523(18) 0.0240(4) Uani 1 1 d . . .
C3 C 1.0433(3) 1.2484(2) 0.2851(2) 0.0300(5) Uani 1 1 d . . .
H3 H 1.1229 1.2849 0.2691 0.036 Uiso 1 1 calc R U .
C4 C 0.9934(3) 1.3389(2) 0.3483(2) 0.0358(6) Uani 1 1 d . . .
H4 H 1.0386 1.4350 0.3744 0.043 Uiso 1 1 calc R U .
C5 C 0.8749(3) 1.2833(3) 0.3718(2) 0.0350(6) Uani 1 1 d . . .
H5 H 0.8413 1.3436 0.4144 0.042 Uiso 1 1 calc R U .
C6 C 0.8049(3) 1.1405(3) 0.33390(19) 0.0293(5) Uani 1 1 d . . .
C7 C 1.0345(3) 1.0052(2) 0.18040(19) 0.0269(5) Uani 1 1 d . . .
H7 H 0.9529 0.9277 0.1169 0.032 Uiso 1 1 calc R U .
C8 C 1.1066(3) 0.9437(3) 0.2545(2) 0.0369(6) Uani 1 1 d . . .
H8A H 1.1909 1.0163 0.3149 0.055 Uiso 1 1 calc R U .
H8B H 1.1320 0.8729 0.2094 0.055 Uiso 1 1 calc R U .
H8C H 1.0420 0.9033 0.2854 0.055 Uiso 1 1 calc R U .
C9 C 1.1371(3) 1.0700(3) 0.1314(2) 0.0378(6) Uani 1 1 d . . .
H9A H 1.0961 1.1178 0.0925 0.057 Uiso 1 1 calc R U .
H9B H 1.1541 0.9978 0.0795 0.057 Uiso 1 1 calc R U .
H9C H 1.2255 1.1352 0.1915 0.057 Uiso 1 1 calc R U .
C10 C 0.6767(3) 1.0831(3) 0.3626(2) 0.0381(6) Uani 1 1 d . . .
H10 H 0.6546 0.9829 0.3398 0.046 Uiso 1 1 calc R U .
C11 C 0.7061(4) 1.1486(4) 0.4887(3) 0.0594(9) Uani 1 1 d . . .
H11A H 0.7920 1.1432 0.5296 0.089 Uiso 1 1 calc R U .
H11B H 0.6279 1.0993 0.5040 0.089 Uiso 1 1 calc R U .
H11C H 0.7170 1.2447 0.5120 0.089 Uiso 1 1 calc R U .
C12 C 0.5459(3) 1.0989(4) 0.2966(3) 0.0593(9) Uani 1 1 d . . .
H12A H 0.5658 1.1960 0.3144 0.089 Uiso 1 1 calc R U .
H12B H 0.4670 1.0619 0.3168 0.089 Uiso 1 1 calc R U .
H12C H 0.5226 1.0488 0.2171 0.089 Uiso 1 1 calc R U .
C13 C 0.8273(4) 0.5386(4) 0.2266(2) 0.0622(10) Uani 1 1 d . . .
H13A H 0.7692 0.4476 0.2180 0.075 Uiso 1 1 calc R U .
H13B H 0.9150 0.5332 0.2175 0.075 Uiso 1 1 calc R U .
C14 C 0.8604(6) 0.6353(4) 0.3352(3) 0.0811(14) Uani 1 1 d . . .
H14A H 0.8374 0.5844 0.3796 0.097 Uiso 1 1 calc R U .
H14B H 0.9626 0.6872 0.3678 0.097 Uiso 1 1 calc R U .
C15 C 0.8295(5) 0.8335(4) 0.4520(2) 0.0652(10) Uani 1 1 d . . .
H15A H 0.8759 0.8108 0.5105 0.098 Uiso 1 1 calc R U .
H15B H 0.7436 0.8428 0.4601 0.098 Uiso 1 1 calc R U .
H15C H 0.8918 0.9198 0.4578 0.098 Uiso 1 1 calc R U .
C16 C 0.5799(3) 0.7040(3) -0.0586(2) 0.0309(5) Uani 1 1 d . . .
H16A H 0.5276 0.6406 -0.1376 0.037 Uiso 1 1 calc R U .
H16B H 0.6768 0.7533 -0.0499 0.037 Uiso 1 1 calc R U .
C17 C 0.5111(3) 0.8076(3) -0.0230(2) 0.0333(5) Uani 1 1 d . . .
H17A H 0.5726 0.8825 0.0506 0.040 Uiso 1 1 calc R U .
H17B H 0.4944 0.8477 -0.0771 0.040 Uiso 1 1 calc R U .
C18 C 0.2869(3) 0.8074(3) -0.0147(3) 0.0468(7) Uani 1 1 d . . .
H18A H 0.3356 0.8978 0.0477 0.070 Uiso 1 1 calc R U .
H18B H 0.2039 0.7565 -0.0053 0.070 Uiso 1 1 calc R U .
H18C H 0.2588 0.8181 -0.0839 0.070 Uiso 1 1 calc R U .
C19 C 0.4124(3) 0.7021(3) 0.2473(2) 0.0373(6) Uani 1 1 d . . .
H19A H 0.3911 0.7803 0.2396 0.045 Uiso 1 1 calc R U .
H19B H 0.4655 0.7301 0.3264 0.045 Uiso 1 1 calc R U .
C20 C 0.2758(3) 0.5786(3) 0.2071(2) 0.0414(6) Uani 1 1 d . . .
H20A H 0.2947 0.5064 0.2276 0.050 Uiso 1 1 calc R U .
H20B H 0.2104 0.6065 0.2407 0.050 Uiso 1 1 calc R U .
C21 C 0.0913(3) 0.4026(3) 0.0356(3) 0.0437(7) Uani 1 1 d . . .
H21A H 0.1128 0.3335 0.0580 0.066 Uiso 1 1 calc R U .
H21B H 0.0603 0.3683 -0.0452 0.066 Uiso 1 1 calc R U .
H21C H 0.0170 0.4218 0.0599 0.066 Uiso 1 1 calc R U .
C22 C 0.5704(10) 0.4946(8) 0.4436(12) 0.269(7) Uani 1 1 d . U .
C23 C 0.5710(9) 0.6188(8) 0.5270(7) 0.147(3) Uani 1 1 d . U .
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
O1 Mg1 O6 117.80(8) . .
O1 Mg1 O2 127.26(8) . .
O6 Mg1 O2 114.94(8) . .
O1 Mg1 O4 106.91(8) . .
O6 Mg1 O4 82.72(7) . .
O2 Mg1 O4 79.01(6) . .
O1 Mg1 O3 94.54(9) . .
O6 Mg1 O3 98.85(9) . .
O2 Mg1 O3 77.70(7) . .
O4 Mg1 O3 154.95(8) . .
O1 Mg1 Mg2 124.54(7) . .
O6 Mg1 Mg2 40.21(5) . .
O2 Mg1 Mg2 95.85(6) . .
O4 Mg1 Mg2 42.84(4) . .
O3 Mg1 Mg2 131.36(8) . .
O1 Mg1 Mg2 134.84(6) . 2_665
O6 Mg1 Mg2 93.25(6) . 2_665
O2 Mg1 Mg2 38.96(5) . 2_665
O4 Mg1 Mg2 41.89(4) . 2_665
O3 Mg1 Mg2 113.23(6) . 2_665
Mg2 Mg1 Mg2 60.70(3) . 2_665
O2 Mg2 O6 171.44(8) 2_665 .
O2 Mg2 O4 80.09(7) 2_665 2_665
O6 Mg2 O4 100.24(7) . 2_665
O2 Mg2 O4 106.79(7) 2_665 .
O6 Mg2 O4 81.71(7) . .
O4 Mg2 O4 83.23(6) 2_665 .
O2 Mg2 O7 93.47(7) 2_665 .
O6 Mg2 O7 78.09(7) . .
O4 Mg2 O7 103.03(7) 2_665 .
O4 Mg2 O7 159.61(7) . .
O2 Mg2 O5 88.22(7) 2_665 .
O6 Mg2 O5 94.79(7) . .
O4 Mg2 O5 153.64(7) 2_665 .
O4 Mg2 O5 77.63(6) . .
O7 Mg2 O5 101.18(7) . .
O2 Mg2 Mg1 149.63(6) 2_665 .
O6 Mg2 Mg1 38.64(5) . .
O4 Mg2 Mg1 88.89(5) 2_665 .
O4 Mg2 Mg1 43.39(4) . .
O7 Mg2 Mg1 116.66(6) . .
O5 Mg2 Mg1 89.50(5) . .
O2 Mg2 Mg1 38.92(5) 2_665 2_665
O6 Mg2 Mg1 142.99(6) . 2_665
O4 Mg2 Mg1 43.02(4) 2_665 2_665
O4 Mg2 Mg1 88.05(5) . 2_665
O7 Mg2 Mg1 109.89(6) . 2_665
O5 Mg2 Mg1 117.65(6) . 2_665
Mg1 Mg2 Mg1 119.30(3) . 2_665
O2 Mg2 Mg2 94.58(6) 2_665 2_665
O6 Mg2 Mg2 91.21(6) . 2_665
O4 Mg2 Mg2 41.90(4) 2_665 2_665
O4 Mg2 Mg2 41.32(4) . 2_665
O7 Mg2 Mg2 141.29(6) . 2_665
O5 Mg2 Mg2 116.85(6) . 2_665
Mg1 Mg2 Mg2 59.89(3) . 2_665
Mg1 Mg2 Mg2 59.41(3) 2_665 2_665
C1 O1 Mg1 172.23(16) . .
C13 O2 Mg1 117.54(16) . .
C13 O2 Mg2 132.72(18) . 2_665
Mg1 O2 Mg2 102.12(7) . 2_665
C14 O3 C15 121.5(3) . .
C14 O3 Mg1 111.03(17) . .
C15 O3 Mg1 125.60(19) . .
C16 O4 Mg2 130.04(13) . 2_665
C16 O4 Mg2 110.24(13) . .
Mg2 O4 Mg2 96.77(6) 2_665 .
C16 O4 Mg1 122.88(14) . .
Mg2 O4 Mg1 95.09(7) 2_665 .
Mg2 O4 Mg1 93.77(6) . .
C18 O5 C17 112.99(19) . .
C18 O5 Mg2 132.40(17) . .
C17 O5 Mg2 113.14(13) . .
C19 O6 Mg1 141.95(15) . .
C19 O6 Mg2 114.31(15) . .
Mg1 O6 Mg2 101.14(7) . .
C21 O7 C20 112.4(2) . .
C21 O7 Mg2 121.76(15) . .
C20 O7 Mg2 111.38(14) . .
C22 O8 C23 84.5(9) . 2_666
O1 C1 C6 121.4(2) . .
O1 C1 C2 120.1(2) . .
C6 C1 C2 118.6(2) . .
C3 C2 C1 119.6(2) . .
C3 C2 C7 122.2(2) . .
C1 C2 C7 118.23(19) . .
C2 C3 C4 121.7(2) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C5 C4 C3 118.7(2) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
C4 C5 C6 122.1(2) . .
C4 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
C5 C6 C1 119.3(2) . .
C5 C6 C10 120.7(2) . .
C1 C6 C10 119.9(2) . .
C2 C7 C9 113.9(2) . .
C2 C7 C8 110.75(19) . .
C9 C7 C8 109.6(2) . .
C2 C7 H7 107.4 . .
C9 C7 H7 107.4 . .
C8 C7 H7 107.4 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C10 C11 112.6(2) . .
C6 C10 C12 111.6(2) . .
C11 C10 C12 110.3(3) . .
C6 C10 H10 107.4 . .
C11 C10 H10 107.4 . .
C12 C10 H10 107.4 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 O2 114.9(3) . .
C14 C13 H13A 108.5 . .
O2 C13 H13A 108.5 . .
C14 C13 H13B 108.5 . .
O2 C13 H13B 108.5 . .
H13A C13 H13B 107.5 . .
O3 C14 C13 117.6(3) . .
O3 C14 H14A 107.9 . .
C13 C14 H14A 107.9 . .
O3 C14 H14B 107.9 . .
C13 C14 H14B 107.9 . .
H14A C14 H14B 107.2 . .
O3 C15 H15A 109.5 . .
O3 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O3 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O4 C16 C17 110.39(18) . .
O4 C16 H16A 109.6 . .
C17 C16 H16A 109.6 . .
O4 C16 H16B 109.6 . .
C17 C16 H16B 109.6 . .
H16A C16 H16B 108.1 . .
O5 C17 C16 107.14(18) . .
O5 C17 H17A 110.3 . .
C16 C17 H17A 110.3 . .
O5 C17 H17B 110.3 . .
C16 C17 H17B 110.3 . .
H17A C17 H17B 108.5 . .
O5 C18 H18A 109.5 . .
O5 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O5 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O6 C19 C20 109.2(2) . .
O6 C19 H19A 109.8 . .
C20 C19 H19A 109.8 . .
O6 C19 H19B 109.8 . .
C20 C19 H19B 109.8 . .
H19A C19 H19B 108.3 . .
O7 C20 C19 106.4(2) . .
O7 C20 H20A 110.4 . .
C19 C20 H20A 110.4 . .
O7 C20 H20B 110.4 . .
C19 C20 H20B 110.4 . .
H20A C20 H20B 108.6 . .
O7 C21 H21A 109.5 . .
O7 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O7 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O8 C22 C23 111.7(8) . .
O8 C22 C23 51.8(5) . 2_666
C23 C22 C23 90.6(7) . 2_666
C22 C23 O8 108.1(9) . 2_666
C22 C23 C22 89.4(7) . 2_666
O8 C23 C22 43.6(6) 2_666 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.8769(19) .
Mg1 O6 1.9508(17) .
Mg1 O2 1.9795(17) .
Mg1 O4 2.1101(17) .
Mg1 O3 2.177(2) .
Mg1 Mg2 3.0650(13) .
Mg1 Mg2 3.0803(12) 2_665
Mg2 O2 1.9808(17) 2_665
Mg2 O6 2.0170(18) .
Mg2 O4 2.0648(16) 2_665
Mg2 O4 2.0886(16) .
Mg2 O7 2.1462(17) .
Mg2 O5 2.1711(17) .
Mg2 Mg1 3.0803(12) 2_665
Mg2 Mg2 3.1052(14) 2_665
O1 C1 1.314(3) .
O2 C13 1.393(3) .
O2 Mg2 1.9807(17) 2_665
O3 C14 1.348(4) .
O3 C15 1.385(3) .
O4 C16 1.409(3) .
O4 Mg2 2.0647(16) 2_665
O5 C18 1.422(3) .
O5 C17 1.428(3) .
O6 C19 1.389(3) .
O7 C21 1.434(3) .
O7 C20 1.435(3) .
O8 C22 1.298(11) .
O8 C23 1.478(10) 2_666
C1 C6 1.421(3) .
C1 C2 1.422(3) .
C2 C3 1.387(3) .
C2 C7 1.511(3) .
C3 C4 1.387(3) .
C3 H3 0.9300 .
C4 C5 1.386(4) .
C4 H4 0.9300 .
C5 C6 1.387(4) .
C5 H5 0.9300 .
C6 C10 1.518(4) .
C7 C9 1.527(3) .
C7 C8 1.536(3) .
C7 H7 0.9800 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.522(4) .
C10 C12 1.525(4) .
C10 H10 0.9800 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.386(4) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.512(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.507(4) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.451(9) .
C22 C23 1.872(13) 2_666
C23 O8 1.478(10) 2_666
C23 C22 1.872(13) 2_666
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_4
O1 C1 C2 C3 177.4(2) . .
C6 C1 C2 C3 -3.3(3) . .
O1 C1 C2 C7 -3.4(3) . .
C6 C1 C2 C7 175.9(2) . .
C1 C2 C3 C4 1.7(3) . .
C7 C2 C3 C4 -177.5(2) . .
C2 C3 C4 C5 0.1(4) . .
C3 C4 C5 C6 -0.2(4) . .
C4 C5 C6 C1 -1.5(4) . .
C4 C5 C6 C10 179.1(2) . .
O1 C1 C6 C5 -177.5(2) . .
C2 C1 C6 C5 3.2(3) . .
O1 C1 C6 C10 1.9(3) . .
C2 C1 C6 C10 -177.4(2) . .
C3 C2 C7 C9 -18.3(3) . .
C1 C2 C7 C9 162.6(2) . .
C3 C2 C7 C8 105.8(3) . .
C1 C2 C7 C8 -73.3(3) . .
C5 C6 C10 C11 -52.1(3) . .
C1 C6 C10 C11 128.5(3) . .
C5 C6 C10 C12 72.5(3) . .
C1 C6 C10 C12 -106.9(3) . .
Mg1 O2 C13 C14 -8.8(5) . .
Mg2 O2 C13 C14 -152.3(3) 2_665 .
C15 O3 C14 C13 -176.1(4) . .
Mg1 O3 C14 C13 -10.9(6) . .
O2 C13 C14 O3 13.2(7) . .
Mg2 O4 C16 C17 166.19(15) 2_665 .
Mg2 O4 C16 C17 47.9(2) . .
Mg1 O4 C16 C17 -60.9(2) . .
C18 O5 C17 C16 -164.8(2) . .
Mg2 O5 C17 C16 27.3(2) . .
O4 C16 C17 O5 -49.3(3) . .
Mg1 O6 C19 C20 -160.6(2) . .
Mg2 O6 C19 C20 42.3(3) . .
C21 O7 C20 C19 175.0(2) . .
Mg2 O7 C20 C19 34.3(3) . .
O6 C19 C20 O7 -49.4(3) . .
C23 O8 C22 C23 -72.7(11) 2_666 .
O8 C22 C23 O8 88.7(13) . 2_666
C23 C22 C23 O8 40.1(7) 2_666 2_666
O8 C22 C23 C22 48.6(8) . 2_666
C23 C22 C23 C22 0.000(1) 2_666 2_666
