#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:41:49 +0100 (vie 25 de mar de 2016) $
#$Revision: 179731 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/27/7002751.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_7002751
loop_
_publ_author_name
'Shen, Min-Yi'
'Peng, Ya-Liu'
'Hung, Wen-Chou'
'Lin, Chu-Chieh'
_publ_section_title
;
 Preparation and characterization of bisphenolato magnesium
 derivatives: an efficient catalyst for the ring-opening polymerization
 of ε-caprolactone and L-lactide
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              9906
_journal_page_last               9913
_journal_paper_doi               10.1039/b912443h
_journal_year                    2009
_chemical_formula_moiety         'C76 H108 Mg2 O6, 2(C7 H8)'
_chemical_formula_sum            'C90 H124 Mg2 O6'
_chemical_formula_weight         1350.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.342(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.354(3)
_cell_length_b                   14.909(3)
_cell_length_c                   30.879(5)
_cell_measurement_reflns_used    5860
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.907
_cell_measurement_theta_min      2.256
_cell_volume                     8312(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            21853
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         8057
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.2081
_reflns_number_gt                4816
_reflns_number_total             8057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912443h.txt
_cod_data_source_block           mys1m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8313(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7002751
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.00970(5) 0.43297(6) 0.20456(3) 0.0362(2) Uani 1 1 d . . .
O1 O 0.02591(11) 0.34069(12) 0.16728(5) 0.0431(5) Uani 1 1 d . . .
O2 O 0.01589(10) 0.55709(11) 0.17472(5) 0.0379(4) Uani 1 1 d . . .
O3 O 0.07188(10) 0.43672(12) 0.26314(5) 0.0414(5) Uani 1 1 d . . .
C1 C 0.02040(15) 0.30312(17) 0.12806(8) 0.0367(6) Uani 1 1 d . . .
C2 C 0.02820(16) 0.20818(18) 0.12268(9) 0.0418(7) Uani 1 1 d . . .
C3 C 0.02488(18) 0.17569(18) 0.08059(9) 0.0484(7) Uani 1 1 d . . .
H3A H 0.0308 0.1143 0.0773 0.058 Uiso 1 1 calc R . .
C4 C 0.01342(18) 0.22774(19) 0.04295(9) 0.0481(7) Uani 1 1 d . . .
C5 C 0.00373(16) 0.31863(18) 0.04868(9) 0.0421(7) Uani 1 1 d . . .
H5A H -0.0047 0.3557 0.0241 0.050 Uiso 1 1 calc R . .
C6 C 0.00620(15) 0.35585(16) 0.08975(8) 0.0356(6) Uani 1 1 d . . .
C7 C -0.00985(15) 0.45538(16) 0.09544(8) 0.0342(6) Uani 1 1 d . . .
H7A H -0.0388 0.4595 0.1191 0.041 Uiso 1 1 calc R . .
C8 C 0.06017(15) 0.51053(16) 0.10993(8) 0.0331(6) Uani 1 1 d . . .
C9 C 0.11401(15) 0.51191(17) 0.08387(8) 0.0368(6) Uani 1 1 d . . .
H9A H 0.1086 0.4746 0.0594 0.044 Uiso 1 1 calc R . .
C10 C 0.17598(16) 0.56719(18) 0.09304(8) 0.0407(6) Uani 1 1 d . . .
C11 C 0.18094(16) 0.62236(19) 0.12936(9) 0.0449(7) Uani 1 1 d . . .
H11A H 0.2206 0.6620 0.1350 0.054 Uiso 1 1 calc R . .
C12 C 0.13008(16) 0.62260(18) 0.15827(8) 0.0420(7) Uani 1 1 d . . .
C13 C 0.06958(15) 0.56477(16) 0.14738(8) 0.0347(6) Uani 1 1 d . . .
C14 C 0.03740(18) 0.14557(19) 0.16312(9) 0.0502(8) Uani 1 1 d . . .
C15 C 0.0404(2) 0.0471(2) 0.14972(12) 0.0748(11) Uani 1 1 d . . .
H15A H -0.0044 0.0318 0.1299 0.112 Uiso 1 1 calc R . .
H15B H 0.0452 0.0099 0.1755 0.112 Uiso 1 1 calc R . .
H15C H 0.0821 0.0378 0.1354 0.112 Uiso 1 1 calc R . .
C16 C -0.0277(2) 0.1555(2) 0.18727(10) 0.0622(9) Uani 1 1 d . . .
H16A H -0.0312 0.2167 0.1963 0.093 Uiso 1 1 calc R . .
H16B H -0.0202 0.1173 0.2127 0.093 Uiso 1 1 calc R . .
H16C H -0.0726 0.1387 0.1680 0.093 Uiso 1 1 calc R . .
C17 C 0.1098(2) 0.1676(2) 0.19477(11) 0.0697(10) Uani 1 1 d . . .
H17A H 0.1091 0.2293 0.2037 0.105 Uiso 1 1 calc R . .
H17B H 0.1511 0.1578 0.1802 0.105 Uiso 1 1 calc R . .
H17C H 0.1144 0.1296 0.2202 0.105 Uiso 1 1 calc R . .
C18 C 0.0107(2) 0.1849(2) -0.00283(10) 0.0625(9) Uani 1 1 d . . .
C19 C -0.0573(3) 0.1241(3) -0.01278(12) 0.0974(15) Uani 1 1 d . . .
H19A H -0.0544 0.0789 0.0096 0.146 Uiso 1 1 calc R . .
H19B H -0.0590 0.0959 -0.0409 0.146 Uiso 1 1 calc R . .
H19C H -0.1013 0.1592 -0.0133 0.146 Uiso 1 1 calc R . .
C20 C 0.0025(3) 0.2537(3) -0.03948(11) 0.0924(15) Uani 1 1 d . . .
H20A H 0.0441 0.2938 -0.0345 0.139 Uiso 1 1 calc R . .
H20B H -0.0423 0.2872 -0.0400 0.139 Uiso 1 1 calc R . .
H20C H 0.0006 0.2237 -0.0672 0.139 Uiso 1 1 calc R . .
C21 C 0.0807(3) 0.1290(3) -0.00289(13) 0.0951(15) Uani 1 1 d . . .
H21A H 0.0857 0.0855 0.0204 0.143 Uiso 1 1 calc R . .
H21B H 0.1232 0.1677 0.0016 0.143 Uiso 1 1 calc R . .
H21C H 0.0771 0.0988 -0.0307 0.143 Uiso 1 1 calc R . .
C22 C -0.05638(17) 0.49774(19) 0.05487(9) 0.0453(7) Uani 1 1 d . . .
H22A H -0.0647 0.5598 0.0606 0.068 Uiso 1 1 calc R . .
H22B H -0.1031 0.4672 0.0479 0.068 Uiso 1 1 calc R . .
H22C H -0.0307 0.4929 0.0305 0.068 Uiso 1 1 calc R . .
C23 C 0.23490(16) 0.5715(2) 0.06355(9) 0.0471(7) Uani 1 1 d . . .
C24 C 0.2361(2) 0.4863(2) 0.03600(11) 0.0625(9) Uani 1 1 d . . .
H24A H 0.1883 0.4774 0.0180 0.094 Uiso 1 1 calc R . .
H24B H 0.2481 0.4357 0.0552 0.094 Uiso 1 1 calc R . .
H24C H 0.2726 0.4924 0.0175 0.094 Uiso 1 1 calc R . .
C25 C 0.2174(2) 0.6520(2) 0.03281(11) 0.0652(9) Uani 1 1 d . . .
H25A H 0.2169 0.7056 0.0500 0.098 Uiso 1 1 calc R . .
H25B H 0.1697 0.6437 0.0145 0.098 Uiso 1 1 calc R . .
H25C H 0.2545 0.6571 0.0147 0.098 Uiso 1 1 calc R . .
C26 C 0.31215(19) 0.5827(3) 0.09129(11) 0.0780(12) Uani 1 1 d . . .
H26A H 0.3133 0.6356 0.1091 0.117 Uiso 1 1 calc R . .
H26B H 0.3479 0.5883 0.0722 0.117 Uiso 1 1 calc R . .
H26C H 0.3238 0.5312 0.1099 0.117 Uiso 1 1 calc R . .
C27 C 0.1457(2) 0.6898(2) 0.19764(10) 0.0556(8) Uani 1 1 d . . .
C28 C 0.1292(3) 0.7838(2) 0.17837(14) 0.1022(17) Uani 1 1 d . . .
H28A H 0.1382 0.8274 0.2016 0.153 Uiso 1 1 calc R . .
H28B H 0.0784 0.7871 0.1640 0.153 Uiso 1 1 calc R . .
H28C H 0.1608 0.7959 0.1574 0.153 Uiso 1 1 calc R . .
C29 C 0.2287(2) 0.6844(3) 0.21856(13) 0.0999(15) Uani 1 1 d . . .
H29A H 0.2396 0.6257 0.2308 0.150 Uiso 1 1 calc R . .
H29B H 0.2397 0.7285 0.2415 0.150 Uiso 1 1 calc R . .
H29C H 0.2582 0.6956 0.1964 0.150 Uiso 1 1 calc R . .
C30 C 0.1035(3) 0.6737(3) 0.23388(12) 0.0952(16) Uani 1 1 d . . .
H30A H 0.1150 0.6151 0.2461 0.143 Uiso 1 1 calc R . .
H30B H 0.0513 0.6776 0.2225 0.143 Uiso 1 1 calc R . .
H30C H 0.1169 0.7180 0.2564 0.143 Uiso 1 1 calc R . .
C31 C -0.04817(18) 0.6136(2) 0.16135(10) 0.0515(8) Uani 1 1 d . . .
H31A H -0.0335 0.6675 0.1482 0.077 Uiso 1 1 calc R . .
H31B H -0.0694 0.6287 0.1866 0.077 Uiso 1 1 calc R . .
H31C H -0.0841 0.5822 0.1403 0.077 Uiso 1 1 calc R . .
C32 C 0.14714(18) 0.4131(3) 0.27301(10) 0.0714(11) Uani 1 1 d . . .
H32A H 0.1745 0.4503 0.2557 0.086 Uiso 1 1 calc R . .
H32B H 0.1525 0.3512 0.2644 0.086 Uiso 1 1 calc R . .
C33 C 0.18045(17) 0.4233(2) 0.32066(10) 0.0524(8) Uani 1 1 d . . .
C34 C 0.2286(2) 0.4920(3) 0.33517(13) 0.0766(11) Uani 1 1 d . . .
H34A H 0.2407 0.5332 0.3150 0.092 Uiso 1 1 calc R . .
C35 C 0.2590(3) 0.5011(4) 0.37876(17) 0.1006(15) Uani 1 1 d . . .
H35A H 0.2922 0.5474 0.3879 0.121 Uiso 1 1 calc R . .
C36 C 0.2411(3) 0.4435(5) 0.40817(14) 0.1051(18) Uani 1 1 d . . .
H36A H 0.2610 0.4510 0.4378 0.126 Uiso 1 1 calc R . .
C37 C 0.1936(3) 0.3731(4) 0.39531(14) 0.0907(15) Uani 1 1 d . . .
H37A H 0.1822 0.3324 0.4159 0.109 Uiso 1 1 calc R . .
C38 C 0.16321(19) 0.3639(2) 0.35157(12) 0.0634(9) Uani 1 1 d . . .
H38A H 0.1306 0.3170 0.3426 0.076 Uiso 1 1 calc R . .
C41 C -0.2127(6) 0.7900(4) 0.1171(2) 0.258(7) Uani 1 1 d GD . .
C42 C -0.2707(3) 0.8210(7) 0.1364(4) 0.282(11) Uani 1 1 d G . .
H42A H -0.3191 0.8035 0.1252 0.338 Uiso 1 1 calc R . .
C43 C -0.2564(7) 0.8782(7) 0.1725(4) 0.349(15) Uani 1 1 d G . .
H43A H -0.2952 0.8989 0.1855 0.419 Uiso 1 1 calc R . .
C44 C -0.1842(9) 0.9043(5) 0.1892(2) 0.258(7) Uani 1 1 d G . .
H44A H -0.1746 0.9426 0.2134 0.310 Uiso 1 1 calc R . .
C45 C -0.1262(5) 0.8734(6) 0.1699(4) 0.346(14) Uani 1 1 d G . .
H45A H -0.0779 0.8909 0.1811 0.415 Uiso 1 1 calc R . .
C46 C -0.1405(4) 0.8162(6) 0.1338(4) 0.208(6) Uani 1 1 d G . .
H46A H -0.1017 0.7955 0.1208 0.250 Uiso 1 1 calc R . .
C47 C -0.2395(14) 0.7310(10) 0.0784(4) 0.54(2) Uani 1 1 d D . .
H47A H -0.2922 0.7235 0.0751 0.814 Uiso 1 1 calc R . .
H47B H -0.2158 0.6735 0.0830 0.814 Uiso 1 1 calc R . .
H47C H -0.2278 0.7580 0.0523 0.814 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
O1 Mg1 O3 124.40(9) . 2 ?
O1 Mg1 O3 117.59(9) . . ?
O3 Mg1 O3 84.27(9) 2 . ?
O1 Mg1 O2 110.97(8) . . ?
O3 Mg1 O2 108.08(8) 2 . ?
O3 Mg1 O2 108.35(8) . . ?
O1 Mg1 Mg1 131.67(6) . 2 ?
O3 Mg1 Mg1 42.39(5) 2 2 ?
O3 Mg1 Mg1 41.98(6) . 2 ?
O2 Mg1 Mg1 117.14(5) . 2 ?
C1 O1 Mg1 152.88(17) . . ?
C13 O2 C31 113.64(19) . . ?
C13 O2 Mg1 115.88(14) . . ?
C31 O2 Mg1 122.62(17) . . ?
C32 O3 Mg1 134.40(19) . 2 ?
C32 O3 Mg1 125.48(17) . . ?
Mg1 O3 Mg1 95.64(9) 2 . ?
O1 C1 C6 120.4(2) . . ?
O1 C1 C2 122.1(2) . . ?
C6 C1 C2 117.5(2) . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 C14 122.0(2) . . ?
C1 C2 C14 120.1(2) . . ?
C2 C3 C4 124.8(3) . . ?
C2 C3 H3A 117.6 . . ?
C4 C3 H3A 117.6 . . ?
C3 C4 C5 116.5(3) . . ?
C3 C4 C18 120.9(3) . . ?
C5 C4 C18 122.6(3) . . ?
C6 C5 C4 121.9(2) . . ?
C6 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
C5 C6 C1 121.3(2) . . ?
C5 C6 C7 121.4(2) . . ?
C1 C6 C7 117.2(2) . . ?
C22 C7 C8 109.7(2) . . ?
C22 C7 C6 113.6(2) . . ?
C8 C7 C6 112.8(2) . . ?
C22 C7 H7A 106.8 . . ?
C8 C7 H7A 106.8 . . ?
C6 C7 H7A 106.8 . . ?
C9 C8 C13 118.6(2) . . ?
C9 C8 C7 119.4(2) . . ?
C13 C8 C7 121.9(2) . . ?
C8 C9 C10 122.3(2) . . ?
C8 C9 H9A 118.9 . . ?
C10 C9 H9A 118.9 . . ?
C11 C10 C9 116.8(2) . . ?
C11 C10 C23 120.4(3) . . ?
C9 C10 C23 122.8(2) . . ?
C10 C11 C12 124.3(3) . . ?
C10 C11 H11A 117.8 . . ?
C12 C11 H11A 117.8 . . ?
C13 C12 C11 115.8(2) . . ?
C13 C12 C27 127.6(2) . . ?
C11 C12 C27 116.6(2) . . ?
C8 C13 C12 122.1(2) . . ?
C8 C13 O2 116.9(2) . . ?
C12 C13 O2 121.0(2) . . ?
C16 C14 C15 107.1(3) . . ?
C16 C14 C17 109.4(3) . . ?
C15 C14 C17 108.0(3) . . ?
C16 C14 C2 110.8(2) . . ?
C15 C14 C2 111.4(2) . . ?
C17 C14 C2 110.0(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 106.5(3) . . ?
C20 C18 C21 109.7(3) . . ?
C19 C18 C21 109.4(3) . . ?
C20 C18 C4 112.7(3) . . ?
C19 C18 C4 108.7(3) . . ?
C21 C18 C4 109.7(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C22 H22A 109.5 . . ?
C7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C26 109.5(3) . . ?
C25 C23 C24 109.2(2) . . ?
C26 C23 C24 107.3(3) . . ?
C25 C23 C10 108.0(2) . . ?
C26 C23 C10 110.7(2) . . ?
C24 C23 C10 112.2(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 C28 110.3(3) . . ?
C30 C27 C29 106.5(3) . . ?
C28 C27 C29 108.7(3) . . ?
C30 C27 C12 115.7(3) . . ?
C28 C27 C12 106.8(3) . . ?
C29 C27 C12 108.7(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C31 H31A 109.5 . . ?
O2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O3 C32 C33 113.6(2) . . ?
O3 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
O3 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C38 117.8(3) . . ?
C34 C33 C32 121.4(3) . . ?
C38 C33 C32 120.7(3) . . ?
C35 C34 C33 121.3(4) . . ?
C35 C34 H34A 119.3 . . ?
C33 C34 H34A 119.3 . . ?
C36 C35 C34 119.9(5) . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C37 121.1(4) . . ?
C35 C36 H36A 119.5 . . ?
C37 C36 H36A 119.5 . . ?
C38 C37 C36 119.0(4) . . ?
C38 C37 H37A 120.5 . . ?
C36 C37 H37A 120.5 . . ?
C37 C38 C33 120.9(4) . . ?
C37 C38 H38A 119.5 . . ?
C33 C38 H38A 119.5 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C47 111.8(13) . . ?
C46 C41 C47 128.2(13) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C41 C46 H46A 120.0 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
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 1.8520(19) . ?
Mg1 O3 1.943(2) 2 ?
Mg1 O3 1.9587(19) . ?
Mg1 O2 2.0795(19) . ?
Mg1 Mg1 2.8914(16) 2 ?
O1 C1 1.322(3) . ?
O2 C13 1.413(3) . ?
O2 C31 1.445(3) . ?
O3 C32 1.405(4) . ?
O3 Mg1 1.943(2) 2 ?
C1 C6 1.405(4) . ?
C1 C2 1.435(4) . ?
C2 C3 1.378(4) . ?
C2 C14 1.544(4) . ?
C3 C4 1.382(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.382(4) . ?
C4 C18 1.544(4) . ?
C5 C6 1.378(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.529(3) . ?
C7 C22 1.521(4) . ?
C7 C8 1.524(4) . ?
C7 H7A 0.9800 . ?
C8 C9 1.382(4) . ?
C8 C13 1.396(3) . ?
C9 C10 1.392(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.381(4) . ?
C10 C23 1.535(4) . ?
C11 C12 1.403(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.398(4) . ?
C12 C27 1.562(4) . ?
C14 C16 1.525(4) . ?
C14 C15 1.529(4) . ?
C14 C17 1.537(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C20 1.515(5) . ?
C18 C19 1.528(6) . ?
C18 C21 1.533(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C25 1.528(4) . ?
C23 C26 1.528(4) . ?
C23 C24 1.530(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C30 1.491(5) . ?
C27 C28 1.531(5) . ?
C27 C29 1.546(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.496(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.375(5) . ?
C33 C38 1.379(5) . ?
C34 C35 1.368(6) . ?
C34 H34A 0.9300 . ?
C35 C36 1.334(7) . ?
C35 H35A 0.9300 . ?
C36 C37 1.377(7) . ?
C36 H36A 0.9300 . ?
C37 C38 1.372(5) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 C47 1.494(6) . ?
C42 C43 1.3900 . ?
C42 H42A 0.9300 . ?
C43 C44 1.3900 . ?
C43 H43A 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44A 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
