#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:05:21 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281397 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/80/1568080.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_1568080
loop_
_publ_author_name
'Zhao, Xue'
'Ratanasak, Manussada'
'Kon, Kazumasa'
'Hasegawa, Jun-Ya'
'Ishihara, Kazuaki'
_publ_section_title
;
 Bulky magnesium(ii) and sodium(i) bisphenoxide catalysts for
 chemoselective transesterification of methyl (meth)acrylates.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              566
_journal_page_last               572
_journal_paper_doi               10.1039/d2sc05413b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C70 H108 Mg2 O6'
_chemical_formula_sum            'C70 H108 Mg2 O6'
_chemical_formula_weight         1094.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-17 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.071(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.2490(5)
_cell_length_b                   10.6440(3)
_cell_length_c                   19.0878(5)
_cell_measurement_reflns_used    10589
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.6970
_cell_measurement_theta_min      2.2780
_cell_volume                     3282.80(16)
_computing_cell_refinement
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_collection
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.796
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32498
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.834
_diffrn_reflns_theta_min         2.146
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_description       Block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         8210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0659
_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)+(0.0757P)²+2.8566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1828
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6084
_reflns_number_total             8210
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc05413b2.cif
_cod_data_source_block           Mg
_cod_depositor_comments
'Adding full bibliography for 1568080--1568081.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568080
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.996
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.93162(4) 0.58883(6) 0.50750(3) 0.02497(17) Uani 1 1 d . . . . .
O1 O 0.94954(9) 0.40124(13) 0.50469(7) 0.0254(3) Uani 1 1 d . . . . .
O2 O 0.84062(9) 0.66423(14) 0.45561(7) 0.0299(3) Uani 1 1 d . . . . .
O3 O 0.90078(9) 0.63556(14) 0.60492(7) 0.0290(3) Uani 1 1 d . . . . .
C1 C 0.87125(13) 0.35298(18) 0.50623(10) 0.0254(4) Uani 1 1 d . . . . .
C2 C 0.80733(13) 0.39177(18) 0.45470(10) 0.0254(4) Uani 1 1 d . . . . .
C3 C 0.72552(13) 0.37675(19) 0.46868(11) 0.0286(4) Uani 1 1 d . . . . .
H1 H 0.682888 0.409674 0.435896 0.034 Uiso 1 1 calc R U . . .
C4 C 0.70328(14) 0.3161(2) 0.52810(11) 0.0313(5) Uani 1 1 d . . . . .
C5 C 0.76727(14) 0.2606(2) 0.57141(11) 0.0321(5) Uani 1 1 d . . . . .
H2 H 0.753354 0.210499 0.609620 0.039 Uiso 1 1 calc R U . . .
C6 C 0.85064(13) 0.27425(19) 0.56201(10) 0.0285(4) Uani 1 1 d . . . . .
C7 C 0.81621(13) 0.43591(19) 0.37810(10) 0.0259(4) Uani 1 1 d . . . . .
C8 C 0.90431(13) 0.4588(2) 0.35863(10) 0.0302(4) Uani 1 1 d . . . . .
H3 H 0.902530 0.472840 0.307751 0.045 Uiso 1 1 calc R U . . .
H4 H 0.938817 0.385302 0.371869 0.045 Uiso 1 1 calc R U . . .
H5 H 0.927799 0.532897 0.383851 0.045 Uiso 1 1 calc R U . . .
C9 C 0.78413(14) 0.3213(2) 0.33275(11) 0.0327(5) Uani 1 1 d . . . . .
H6 H 0.725716 0.306600 0.338623 0.049 Uiso 1 1 calc R U . . .
H7 H 0.816532 0.246640 0.347975 0.049 Uiso 1 1 calc R U . . .
H8 H 0.789913 0.338289 0.283052 0.049 Uiso 1 1 calc R U . . .
C10 C 0.61313(15) 0.3137(2) 0.54496(13) 0.0402(5) Uani 1 1 d . . . . .
C11 C 0.5960(2) 0.4367(4) 0.5805(2) 0.0845(13) Uani 1 1 d . . . . .
H9 H 0.606064 0.506659 0.549169 0.127 Uiso 1 1 calc R U . . .
H10 H 0.632586 0.444449 0.624507 0.127 Uiso 1 1 calc R U . . .
H11 H 0.538188 0.438511 0.590848 0.127 Uiso 1 1 calc R U . . .
C12 C 0.5968(2) 0.2048(4) 0.5937(2) 0.0730(10) Uani 1 1 d . . . . .
H12 H 0.537975 0.203232 0.600864 0.109 Uiso 1 1 calc R U . . .
H13 H 0.630113 0.215746 0.639115 0.109 Uiso 1 1 calc R U . . .
H14 H 0.611792 0.125449 0.572248 0.109 Uiso 1 1 calc R U . . .
C13 C 0.55350(17) 0.2967(4) 0.47888(17) 0.0631(8) Uani 1 1 d . . . . .
H15 H 0.496906 0.289583 0.491827 0.095 Uiso 1 1 calc R U . . .
H16 H 0.567833 0.220206 0.454308 0.095 Uiso 1 1 calc R U . . .
H17 H 0.557246 0.369370 0.447856 0.095 Uiso 1 1 calc R U . . .
C14 C 0.91453(16) 0.2079(2) 0.61511(13) 0.0423(6) Uani 1 1 d . . . . .
C15 C 0.9895(2) 0.1672(4) 0.5827(2) 0.0874(15) Uani 1 1 d . . . . .
H18 H 0.972786 0.121284 0.539036 0.131 Uiso 1 1 calc R U . . .
H19 H 1.023175 0.112454 0.615584 0.131 Uiso 1 1 calc R U . . .
H20 H 1.021925 0.241220 0.572201 0.131 Uiso 1 1 calc R U . . .
C16 C 0.9372(2) 0.2956(3) 0.68002(16) 0.0594(8) Uani 1 1 d . . . . .
H21 H 0.978858 0.254455 0.713169 0.089 Uiso 1 1 calc R U . . .
H22 H 0.887431 0.312211 0.703448 0.089 Uiso 1 1 calc R U . . .
H23 H 0.959341 0.375036 0.664135 0.089 Uiso 1 1 calc R U . . .
C17 C 0.87689(16) 0.0884(2) 0.64404(12) 0.0393(5) Uani 1 1 d . . . . .
H24 H 0.855817 0.034040 0.604748 0.059 Uiso 1 1 calc R U . . .
H25 H 0.831388 0.111630 0.671321 0.059 Uiso 1 1 calc R U . . .
H26 H 0.919495 0.043490 0.674480 0.059 Uiso 1 1 calc R U . . .
C18 C 0.78007(13) 0.66369(19) 0.40303(10) 0.0262(4) Uani 1 1 d . . . . .
C19 C 0.76455(12) 0.55496(19) 0.36051(10) 0.0256(4) Uani 1 1 d . . . . .
C20 C 0.70320(13) 0.5568(2) 0.30412(11) 0.0289(4) Uani 1 1 d . . . . .
H27 H 0.694855 0.483829 0.275585 0.035 Uiso 1 1 calc R U . . .
C21 C 0.65344(13) 0.6613(2) 0.28776(11) 0.0298(4) Uani 1 1 d . . . . .
C22 C 0.66691(13) 0.7651(2) 0.33178(11) 0.0299(4) Uani 1 1 d . . . . .
H28 H 0.632422 0.836486 0.322449 0.036 Uiso 1 1 calc R U . . .
C23 C 0.72784(13) 0.7705(2) 0.38862(10) 0.0288(4) Uani 1 1 d . . . . .
C24 C 0.58586(14) 0.6617(2) 0.22520(13) 0.0377(5) Uani 1 1 d . . . . .
C25 C 0.6202(3) 0.6411(5) 0.1605(2) 0.0360(10) Uani 0.5 1 d . . P A 1
H29 H 0.655791 0.566572 0.164815 0.054 Uiso 0.5 1 calc R U P A 1
H30 H 0.575436 0.628117 0.122585 0.054 Uiso 0.5 1 calc R U P A 1
H31 H 0.653016 0.714436 0.149561 0.054 Uiso 0.5 1 calc R U P A 1
C26 C 0.5292(3) 0.7750(5) 0.2257(2) 0.0426(12) Uani 0.5 1 d . . P A 1
H32 H 0.508465 0.781994 0.271985 0.064 Uiso 0.5 1 calc R U P A 1
H33 H 0.559994 0.851148 0.216296 0.064 Uiso 0.5 1 calc R U P A 1
H34 H 0.482415 0.764830 0.189319 0.064 Uiso 0.5 1 calc R U P A 1
C27 C 0.5267(3) 0.5443(6) 0.2411(3) 0.0491(13) Uani 0.5 1 d . . P A 1
H35 H 0.503213 0.558832 0.285612 0.074 Uiso 0.5 1 calc R U P A 1
H36 H 0.481872 0.536569 0.202766 0.074 Uiso 0.5 1 calc R U P A 1
H37 H 0.559402 0.466780 0.244496 0.074 Uiso 0.5 1 calc R U P A 1
C28 C 0.73548(15) 0.8890(2) 0.43554(12) 0.0363(5) Uani 1 1 d . . . . .
C29 C 0.82035(17) 0.9494(2) 0.43639(15) 0.0475(6) Uani 1 1 d . . . . .
H38 H 0.831759 0.967179 0.387977 0.071 Uiso 1 1 calc R U . . .
H39 H 0.862535 0.892018 0.458526 0.071 Uiso 1 1 calc R U . . .
H40 H 0.821469 1.028005 0.463227 0.071 Uiso 1 1 calc R U . . .
C30 C 0.67165(18) 0.9907(3) 0.41079(15) 0.0518(7) Uani 1 1 d . . . . .
H41 H 0.679585 1.063992 0.441813 0.078 Uiso 1 1 calc R U . . .
H42 H 0.615674 0.957277 0.412369 0.078 Uiso 1 1 calc R U . . .
H43 H 0.679035 1.015488 0.362406 0.078 Uiso 1 1 calc R U . . .
C31 C 0.72009(18) 0.8528(3) 0.51080(12) 0.0491(7) Uani 1 1 d . . . . .
H44 H 0.761343 0.790765 0.529276 0.074 Uiso 1 1 calc R U . . .
H45 H 0.664535 0.816854 0.510457 0.074 Uiso 1 1 calc R U . . .
H46 H 0.724547 0.927805 0.540774 0.074 Uiso 1 1 calc R U . . .
C32 C 0.91483(15) 0.7599(2) 0.63662(13) 0.0397(5) Uani 1 1 d . . . . .
H47 H 0.904913 0.826345 0.600430 0.048 Uiso 1 1 calc R U . . .
H48 H 0.972401 0.767394 0.659054 0.048 Uiso 1 1 calc R U . . .
C33 C 0.85370(15) 0.7717(2) 0.69149(12) 0.0377(5) Uani 1 1 d . . . . .
H49 H 0.880282 0.809744 0.735509 0.045 Uiso 1 1 calc R U . . .
H50 H 0.805292 0.823205 0.673529 0.045 Uiso 1 1 calc R U . . .
C34 C 0.82869(19) 0.6376(3) 0.70341(13) 0.0474(6) Uani 1 1 d . . . . .
H51 H 0.773516 0.633119 0.720869 0.057 Uiso 1 1 calc R U . . .
H52 H 0.869680 0.594393 0.737207 0.057 Uiso 1 1 calc R U . . .
C35 C 0.82711(17) 0.5820(2) 0.63036(13) 0.0411(6) Uani 1 1 d . . . . .
H53 H 0.830214 0.489195 0.632184 0.049 Uiso 1 1 calc R U . . .
H54 H 0.776488 0.607322 0.600210 0.049 Uiso 1 1 calc R U . . .
C36 C 0.5924(3) 0.5521(5) 0.1722(2) 0.0392(10) Uani 0.5 1 d . . P A 2
H55 H 0.649299 0.546448 0.159850 0.059 Uiso 0.5 1 calc R U P A 2
H56 H 0.577243 0.473028 0.193767 0.059 Uiso 0.5 1 calc R U P A 2
H57 H 0.554711 0.567799 0.129509 0.059 Uiso 0.5 1 calc R U P A 2
C37 C 0.6033(3) 0.7841(5) 0.1760(2) 0.0369(10) Uani 0.5 1 d . . P A 2
H58 H 0.659453 0.778988 0.161949 0.055 Uiso 0.5 1 calc R U P A 2
H59 H 0.563180 0.784577 0.133837 0.055 Uiso 0.5 1 calc R U P A 2
H60 H 0.597470 0.861407 0.202888 0.055 Uiso 0.5 1 calc R U P A 2
C38 C 0.5027(3) 0.6730(5) 0.2446(3) 0.0427(11) Uani 0.5 1 d . . P A 2
H61 H 0.463307 0.672571 0.202023 0.064 Uiso 0.5 1 calc R U P A 2
H62 H 0.490910 0.602157 0.274804 0.064 Uiso 0.5 1 calc R U P A 2
H63 H 0.497365 0.751901 0.270213 0.064 Uiso 0.5 1 calc R U P A 2
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'
Mg Mg 0.0486 0.0363 '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'
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
O2 Mg1 O1 130.04(7) . 3_766 ?
O2 Mg1 O1 121.20(7) . . ?
O1 Mg1 O1 84.50(6) 3_766 . ?
O2 Mg1 O3 96.98(7) . . ?
O1 Mg1 O3 115.65(7) 3_766 . ?
O1 Mg1 O3 108.40(6) . . ?
O2 Mg1 C1 97.37(7) . . ?
O1 Mg1 C1 114.14(6) 3_766 . ?
O1 Mg1 C1 29.76(6) . . ?
O3 Mg1 C1 96.39(6) . . ?
O2 Mg1 Mg1 141.58(6) . 3_766 ?
O1 Mg1 Mg1 42.87(4) 3_766 3_766 ?
O1 Mg1 Mg1 41.63(4) . 3_766 ?
O3 Mg1 Mg1 120.31(6) . 3_766 ?
C1 Mg1 Mg1 71.32(5) . 3_766 ?
C1 O1 Mg1 160.41(12) . 3_766 ?
C1 O1 Mg1 103.45(11) . . ?
Mg1 O1 Mg1 95.50(6) 3_766 . ?
C18 O2 Mg1 151.43(14) . . ?
C35 O3 C32 108.30(16) . . ?
C35 O3 Mg1 119.97(13) . . ?
C32 O3 Mg1 123.75(14) . . ?
O1 C1 C2 119.28(17) . . ?
O1 C1 C6 121.85(18) . . ?
C2 C1 C6 118.60(19) . . ?
O1 C1 Mg1 46.79(8) . . ?
C2 C1 Mg1 88.52(12) . . ?
C6 C1 Mg1 131.03(14) . . ?
C3 C2 C1 118.62(17) . . ?
C3 C2 C7 113.56(17) . . ?
C1 C2 C7 127.37(18) . . ?
C4 C3 C2 123.17(19) . . ?
C3 C4 C5 116.2(2) . . ?
C3 C4 C10 121.2(2) . . ?
C5 C4 C10 122.65(19) . . ?
C4 C5 C6 123.77(19) . . ?
C5 C6 C1 117.85(18) . . ?
C5 C6 C14 117.62(18) . . ?
C1 C6 C14 124.47(19) . . ?
C8 C7 C19 108.52(16) . . ?
C8 C7 C9 104.84(16) . . ?
C19 C7 C9 112.48(17) . . ?
C8 C7 C2 117.15(16) . . ?
C19 C7 C2 110.56(15) . . ?
C9 C7 C2 103.14(16) . . ?
C11 C10 C13 110.1(3) . . ?
C11 C10 C12 109.4(3) . . ?
C13 C10 C12 106.2(3) . . ?
C11 C10 C4 107.7(2) . . ?
C13 C10 C4 111.6(2) . . ?
C12 C10 C4 111.9(2) . . ?
C15 C14 C17 106.4(2) . . ?
C15 C14 C6 112.6(2) . . ?
C17 C14 C6 110.4(2) . . ?
C15 C14 C16 111.6(3) . . ?
C17 C14 C16 106.1(2) . . ?
C6 C14 C16 109.4(2) . . ?
O2 C18 C19 120.49(17) . . ?
O2 C18 C23 121.30(18) . . ?
C19 C18 C23 118.20(18) . . ?
C20 C19 C18 120.08(18) . . ?
C20 C19 C7 120.78(18) . . ?
C18 C19 C7 119.14(17) . . ?
C19 C20 C21 122.6(2) . . ?
C22 C21 C20 116.66(19) . . ?
C22 C21 C24 121.44(19) . . ?
C20 C21 C24 121.9(2) . . ?
C23 C22 C21 123.91(19) . . ?
C22 C23 C18 118.48(19) . . ?
C22 C23 C28 119.56(18) . . ?
C18 C23 C28 121.93(18) . . ?
C25 C24 C26 115.0(3) . . ?
C25 C24 C21 111.1(2) . . ?
C38 C24 C21 114.4(3) . . ?
C26 C24 C21 112.5(2) . . ?
C38 C24 C36 111.1(3) . . ?
C21 C24 C36 114.3(2) . . ?
C25 C24 C27 109.7(3) . . ?
C26 C24 C27 103.8(3) . . ?
C21 C24 C27 104.0(2) . . ?
C38 C24 C37 107.6(3) . . ?
C21 C24 C37 107.1(2) . . ?
C36 C24 C37 101.2(3) . . ?
C29 C28 C31 109.5(2) . . ?
C29 C28 C30 106.7(2) . . ?
C31 C28 C30 107.0(2) . . ?
C29 C28 C23 111.65(19) . . ?
C31 C28 C23 109.1(2) . . ?
C30 C28 C23 112.72(19) . . ?
O3 C32 C33 105.93(19) . . ?
C34 C33 C32 103.39(18) . . ?
C33 C34 C35 102.08(19) . . ?
O3 C35 C34 102.7(2) . . ?
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 O2 1.8714(15) . ?
Mg1 O1 1.9721(15) 3_766 ?
Mg1 O1 2.0193(15) . ?
Mg1 O3 2.0379(15) . ?
Mg1 C1 2.694(2) . ?
Mg1 Mg1 2.9546(13) 3_766 ?
O1 C1 1.375(2) . ?
O2 C18 1.329(2) . ?
O3 C35 1.455(3) . ?
O3 C32 1.463(3) . ?
C1 C2 1.414(3) . ?
C1 C6 1.423(3) . ?
C2 C3 1.392(3) . ?
C2 C7 1.557(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.390(3) . ?
C4 C10 1.533(3) . ?
C5 C6 1.393(3) . ?
C6 C14 1.543(3) . ?
C7 C8 1.536(3) . ?
C7 C19 1.537(3) . ?
C7 C9 1.554(3) . ?
C10 C11 1.514(4) . ?
C10 C13 1.518(4) . ?
C10 C12 1.526(4) . ?
C14 C15 1.487(4) . ?
C14 C17 1.538(3) . ?
C14 C16 1.564(4) . ?
C18 C19 1.421(3) . ?
C18 C23 1.428(3) . ?
C19 C20 1.388(3) . ?
C20 C21 1.391(3) . ?
C21 C22 1.391(3) . ?
C21 C24 1.534(3) . ?
C22 C23 1.391(3) . ?
C23 C28 1.544(3) . ?
C24 C25 1.425(5) . ?
C24 C38 1.444(5) . ?
C24 C26 1.517(5) . ?
C24 C36 1.556(6) . ?
C24 C27 1.624(6) . ?
C24 C37 1.647(5) . ?
C28 C29 1.520(4) . ?
C28 C31 1.533(3) . ?
C28 C30 1.538(3) . ?
C32 C33 1.523(3) . ?
C33 C34 1.508(4) . ?
C34 C35 1.512(3) . ?
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
O1 Mg1 O2 C18 90.3(3) 3_766 . . . ?
O1 Mg1 O2 C18 -20.9(3) . . . . ?
O3 Mg1 O2 C18 -137.4(3) . . . . ?
C1 Mg1 O2 C18 -40.0(3) . . . . ?
Mg1 Mg1 O2 C18 29.1(3) 3_766 . . . ?
Mg1 O1 C1 C2 -109.5(4) 3_766 . . . ?
Mg1 O1 C1 C2 55.44(18) . . . . ?
Mg1 O1 C1 C6 76.5(4) 3_766 . . . ?
Mg1 O1 C1 C6 -118.47(17) . . . . ?
Mg1 O1 C1 Mg1 -165.0(4) 3_766 . . . ?
O1 C1 C2 C3 -159.42(18) . . . . ?
C6 C1 C2 C3 14.7(3) . . . . ?
Mg1 C1 C2 C3 -122.51(17) . . . . ?
O1 C1 C2 C7 28.8(3) . . . . ?
C6 C1 C2 C7 -157.08(19) . . . . ?
Mg1 C1 C2 C7 65.7(2) . . . . ?
C1 C2 C3 C4 -5.6(3) . . . . ?
C7 C2 C3 C4 167.32(19) . . . . ?
C2 C3 C4 C5 -5.1(3) . . . . ?
C2 C3 C4 C10 173.7(2) . . . . ?
C3 C4 C5 C6 6.9(3) . . . . ?
C10 C4 C5 C6 -171.9(2) . . . . ?
C4 C5 C6 C1 2.2(3) . . . . ?
C4 C5 C6 C14 179.3(2) . . . . ?
O1 C1 C6 C5 160.92(18) . . . . ?
C2 C1 C6 C5 -13.0(3) . . . . ?
Mg1 C1 C6 C5 102.8(2) . . . . ?
O1 C1 C6 C14 -16.0(3) . . . . ?
C2 C1 C6 C14 170.0(2) . . . . ?
Mg1 C1 C6 C14 -74.2(3) . . . . ?
C3 C2 C7 C8 178.20(18) . . . . ?
C1 C2 C7 C8 -9.7(3) . . . . ?
C3 C2 C7 C19 53.2(2) . . . . ?
C1 C2 C7 C19 -134.7(2) . . . . ?
C3 C2 C7 C9 -67.3(2) . . . . ?
C1 C2 C7 C9 104.9(2) . . . . ?
C3 C4 C10 C11 -81.7(3) . . . . ?
C5 C4 C10 C11 97.0(3) . . . . ?
C3 C4 C10 C13 39.3(3) . . . . ?
C5 C4 C10 C13 -142.0(3) . . . . ?
C3 C4 C10 C12 158.1(3) . . . . ?
C5 C4 C10 C12 -23.2(4) . . . . ?
C5 C6 C14 C15 148.3(3) . . . . ?
C1 C6 C14 C15 -34.8(4) . . . . ?
C5 C6 C14 C17 29.5(3) . . . . ?
C1 C6 C14 C17 -153.6(2) . . . . ?
C5 C6 C14 C16 -87.0(3) . . . . ?
C1 C6 C14 C16 89.9(3) . . . . ?
Mg1 O2 C18 C19 5.7(4) . . . . ?
Mg1 O2 C18 C23 -175.7(2) . . . . ?
O2 C18 C19 C20 -177.62(18) . . . . ?
C23 C18 C19 C20 3.7(3) . . . . ?
O2 C18 C19 C7 2.7(3) . . . . ?
C23 C18 C19 C7 -175.98(17) . . . . ?
C8 C7 C19 C20 108.5(2) . . . . ?
C9 C7 C19 C20 -7.0(3) . . . . ?
C2 C7 C19 C20 -121.7(2) . . . . ?
C8 C7 C19 C18 -71.8(2) . . . . ?
C9 C7 C19 C18 172.72(17) . . . . ?
C2 C7 C19 C18 58.0(2) . . . . ?
C18 C19 C20 C21 -1.7(3) . . . . ?
C7 C19 C20 C21 178.00(18) . . . . ?
C19 C20 C21 C22 -1.1(3) . . . . ?
C19 C20 C21 C24 180.0(2) . . . . ?
C20 C21 C22 C23 2.0(3) . . . . ?
C24 C21 C22 C23 -179.2(2) . . . . ?
C21 C22 C23 C18 0.1(3) . . . . ?
C21 C22 C23 C28 -178.0(2) . . . . ?
O2 C18 C23 C22 178.44(18) . . . . ?
C19 C18 C23 C22 -2.9(3) . . . . ?
O2 C18 C23 C28 -3.5(3) . . . . ?
C19 C18 C23 C28 175.11(19) . . . . ?
C22 C21 C24 C25 120.7(3) . . . . ?
C20 C21 C24 C25 -60.5(4) . . . . ?
C22 C21 C24 C38 -63.7(4) . . . . ?
C20 C21 C24 C38 115.1(3) . . . . ?
C22 C21 C24 C26 -9.7(4) . . . . ?
C20 C21 C24 C26 169.1(3) . . . . ?
C22 C21 C24 C36 166.7(3) . . . . ?
C20 C21 C24 C36 -14.5(4) . . . . ?
C22 C21 C24 C27 -121.3(3) . . . . ?
C20 C21 C24 C27 57.5(3) . . . . ?
C22 C21 C24 C37 55.5(3) . . . . ?
C20 C21 C24 C37 -125.7(3) . . . . ?
C22 C23 C28 C29 -120.8(2) . . . . ?
C18 C23 C28 C29 61.2(3) . . . . ?
C22 C23 C28 C31 118.0(2) . . . . ?
C18 C23 C28 C31 -60.0(3) . . . . ?
C22 C23 C28 C30 -0.7(3) . . . . ?
C18 C23 C28 C30 -178.8(2) . . . . ?
C35 O3 C32 C33 8.4(2) . . . . ?
Mg1 O3 C32 C33 157.06(15) . . . . ?
O3 C32 C33 C34 17.9(3) . . . . ?
C32 C33 C34 C35 -36.4(3) . . . . ?
C32 O3 C35 C34 -31.3(2) . . . . ?
Mg1 O3 C35 C34 178.64(15) . . . . ?
C33 C34 C35 O3 41.7(3) . . . . ?
