#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:22:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178506 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/80/4068078.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_4068078
loop_
_publ_author_name
'Blasberg, Florian'
'Bolte, Michael'
'Wagner, Matthias'
'Lerner, Hans-Wolfram'
_publ_section_title
;
 An Approach to Pin Down the Solid-State Structure of the “Turbo
 Grignard”
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              1001
_journal_paper_doi               10.1021/om201080t
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C24 H56 Mg4 O4'
_chemical_formula_sum            'C24 H56 Mg4 O4'
_chemical_formula_weight         505.93
_chemical_name_systematic        ?
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 108.183(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5868(17)
_cell_length_b                   14.893(2)
_cell_length_c                   12.1232(18)
_cell_measurement_reflns_used    3463
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      3.3
_cell_volume                     1644.5(5)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7418
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         3.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.9673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3157
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0559
_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)+(0.0578P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                1717
_reflns_number_total             3157
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om201080t_si_002.cif
_cod_data_source_block           wa1101
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1644.5(4)
_cod_original_sg_symbol_H-M      P21/m
_cod_database_code               4068078
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.30681(16) 0.7500 0.60099(10) 0.0304(4) Uani 1 2 d S . .
Mg2 Mg 0.14381(12) 0.64818(7) 0.73873(8) 0.0350(3) Uani 1 1 d . . .
Mg3 Mg 0.42194(17) 0.7500 0.86437(11) 0.0446(5) Uani 1 2 d S . .
O1 O 0.0999(3) 0.7500 0.61776(19) 0.0290(7) Uani 1 2 d S . .
O2 O 0.3552(2) 0.65690(15) 0.73262(15) 0.0369(5) Uani 1 1 d . . .
O3 O 0.2051(3) 0.7500 0.8577(2) 0.0396(8) Uani 1 2 d S . .
C1 C 0.3943(6) 0.7500 0.4605(4) 0.082(2) Uani 1 2 d S . .
H1 H 0.3789 0.6854 0.4417 0.098 Uiso 0.50 1 d PR A 1
C2 C 0.0038(4) 0.5371(2) 0.7327(3) 0.0473(8) Uani 1 1 d . . .
H2 H -0.0080 0.5083 0.6558 0.057 Uiso 1 1 calc R B 1
C3 C 0.6199(7) 0.7195(4) 1.0042(4) 0.0405(17) Uani 0.50 1 d P . .
H3A H 0.6236 0.6532 1.0097 0.049 Uiso 0.50 1 d PR . .
C4 C -0.0344(5) 0.7500 0.5195(3) 0.0377(11) Uani 1 2 d S . .
H4 H -0.1201 0.7500 0.5499 0.045 Uiso 1 2 calc SR . .
C5 C 0.4437(4) 0.5792(3) 0.7240(3) 0.0613(11) Uani 1 1 d D . .
H5 H 0.5301 0.5996 0.7010 0.074 Uiso 0.489(16) 1 calc PR C 1
H5' H 0.5402 0.6013 0.7192 0.074 Uiso 0.511(16) 1 calc PR C 2
C6 C 0.1590(6) 0.7500 0.9612(4) 0.070(2) Uani 1 2 d S . .
H6 H 0.0493 0.7500 0.9374 0.084 Uiso 1 2 calc SR . .
C11 C 0.3199(11) 0.7853(12) 0.3499(6) 0.128(11) Uani 0.50 1 d P D .
H11A H 0.3223 0.8511 0.3534 0.192 Uiso 0.50 1 calc PR . .
H11B H 0.2177 0.7647 0.3254 0.192 Uiso 0.50 1 calc PR . .
H11C H 0.3680 0.7647 0.2940 0.192 Uiso 0.50 1 calc PR . .
C12 C 0.5535(7) 0.7500 0.4950(5) 0.096(3) Uani 1 2 d S D 1
H12A H 0.5865 0.7947 0.4493 0.143 Uiso 0.50 1 calc PR D 1
H12B H 0.5882 0.6904 0.4813 0.143 Uiso 0.50 1 calc PR D 1
H12C H 0.5932 0.7648 0.5777 0.143 Uiso 0.50 1 calc PR D 1
C21 C -0.1515(5) 0.5632(4) 0.7284(5) 0.0933(17) Uani 1 1 d . E 1
H21A H -0.1876 0.6109 0.6709 0.140 Uiso 1 1 calc R E 1
H21B H -0.1508 0.5847 0.8050 0.140 Uiso 1 1 calc R E 1
H21C H -0.2160 0.5107 0.7067 0.140 Uiso 1 1 calc R E 1
C22 C 0.0564(5) 0.4612(3) 0.8211(4) 0.0714(13) Uani 1 1 d . E 1
H22A H 0.1560 0.4432 0.8244 0.107 Uiso 1 1 calc R E 1
H22B H -0.0098 0.4096 0.7977 0.107 Uiso 1 1 calc R E 1
H22C H 0.0568 0.4820 0.8979 0.107 Uiso 1 1 calc R E 1
C31 C 0.6383(7) 0.7500 1.1214(4) 0.075(2) Uani 1 2 d S . 1
H31A H 0.7334 0.7305 1.1741 0.113 Uiso 0.50 1 d PR . 1
H31B H 0.6326 0.8157 1.1218 0.113 Uiso 0.50 1 d PR . 1
H31C H 0.5592 0.7247 1.1470 0.113 Uiso 0.50 1 d PR . 1
C32 C 0.7547(6) 0.7500 0.9677(5) 0.0721(19) Uani 1 2 d S . .
H32A H 0.8455 0.7361 1.0301 0.108 Uiso 0.50 1 d PR F 1
H32B H 0.7550 0.7189 0.8966 0.108 Uiso 0.50 1 d PR F 1
H32C H 0.7484 0.8149 0.9539 0.108 Uiso 0.50 1 d PR F 1
C41 C -0.0413(5) 0.6667(3) 0.4483(3) 0.0602(12) Uani 1 1 d . . .
H41A H -0.0384 0.6136 0.4968 0.090 Uiso 1 1 calc R . .
H41B H 0.0426 0.6654 0.4184 0.090 Uiso 1 1 calc R . .
H41C H -0.1328 0.6665 0.3831 0.090 Uiso 1 1 calc R . .
C51 C 0.4997(11) 0.5440(8) 0.8565(8) 0.058(3) Uiso 0.489(16) 1 d PD C 1
H51A H 0.5534 0.5922 0.9073 0.088 Uiso 0.489(16) 1 calc PR C 1
H51B H 0.5647 0.4922 0.8624 0.088 Uiso 0.489(16) 1 calc PR C 1
H51C H 0.4150 0.5263 0.8805 0.088 Uiso 0.489(16) 1 calc PR C 1
C52 C 0.3667(12) 0.5141(7) 0.6455(11) 0.071(3) Uiso 0.489(16) 1 d PD C 1
H52A H 0.3366 0.5390 0.5667 0.106 Uiso 0.489(16) 1 calc PR C 1
H52B H 0.2795 0.4959 0.6657 0.106 Uiso 0.489(16) 1 calc PR C 1
H52C H 0.4300 0.4618 0.6491 0.106 Uiso 0.489(16) 1 calc PR C 1
C51' C 0.4721(11) 0.5105(8) 0.8122(9) 0.069(3) Uiso 0.511(16) 1 d PD C 2
H51D H 0.5233 0.5370 0.8880 0.104 Uiso 0.511(16) 1 calc PR C 2
H51E H 0.5334 0.4634 0.7946 0.104 Uiso 0.511(16) 1 calc PR C 2
H51F H 0.3789 0.4845 0.8138 0.104 Uiso 0.511(16) 1 calc PR C 2
C52' C 0.3570(11) 0.5299(7) 0.6012(9) 0.067(3) Uiso 0.511(16) 1 d PD C 2
H52D H 0.3366 0.5738 0.5379 0.100 Uiso 0.511(16) 1 calc PR C 2
H52E H 0.2643 0.5049 0.6056 0.100 Uiso 0.511(16) 1 calc PR C 2
H52F H 0.4181 0.4814 0.5865 0.100 Uiso 0.511(16) 1 calc PR C 2
C61 C 0.2162(6) 0.6657(4) 1.0301(3) 0.0933(19) Uani 1 1 d . . .
H61A H 0.1745 0.6129 0.9832 0.140 Uiso 1 1 calc R . .
H61B H 0.1876 0.6656 1.1010 0.140 Uiso 1 1 calc R . .
H61C H 0.3235 0.6640 1.0508 0.140 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'
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
O2 Mg1 O2 84.87(13) 4_575 .
O2 Mg1 O1 85.08(9) 4_575 .
O2 Mg1 O1 85.08(9) . .
O2 Mg1 C1 125.01(12) 4_575 .
O2 Mg1 C1 125.01(12) . .
O1 Mg1 C1 135.66(18) . .
O2 Mg1 Mg2 42.58(7) 4_575 4_575
O2 Mg1 Mg2 86.56(8) . 4_575
O1 Mg1 Mg2 42.71(5) . 4_575
C1 Mg1 Mg2 147.68(6) . 4_575
O2 Mg1 Mg2 86.56(8) 4_575 .
O2 Mg1 Mg2 42.58(7) . .
O1 Mg1 Mg2 42.71(5) . .
C1 Mg1 Mg2 147.68(6) . .
Mg2 Mg1 Mg2 60.15(5) 4_575 .
O2 Mg1 Mg3 42.54(6) 4_575 .
O2 Mg1 Mg3 42.54(6) . .
O1 Mg1 Mg3 86.63(8) . .
C1 Mg1 Mg3 137.71(17) . .
Mg2 Mg1 Mg3 60.03(4) 4_575 .
Mg2 Mg1 Mg3 60.03(4) . .
O3 Mg2 O2 84.78(11) . .
O3 Mg2 O1 84.61(8) . .
O2 Mg2 O1 84.97(11) . .
O3 Mg2 C2 129.96(14) . .
O2 Mg2 C2 132.07(13) . .
O1 Mg2 C2 124.36(13) . .
O3 Mg2 Mg1 86.17(8) . .
O2 Mg2 Mg1 42.58(6) . .
O1 Mg2 Mg1 42.61(9) . .
C2 Mg2 Mg1 143.47(11) . .
O3 Mg2 Mg3 42.43(9) . .
O2 Mg2 Mg3 42.61(7) . .
O1 Mg2 Mg3 86.65(8) . .
C2 Mg2 Mg3 148.95(10) . .
Mg1 Mg2 Mg3 60.14(4) . .
O3 Mg2 Mg2 42.23(6) . 4_575
O2 Mg2 Mg2 86.38(7) . 4_575
O1 Mg2 Mg2 42.58(6) . 4_575
C2 Mg2 Mg2 141.38(10) . 4_575
Mg1 Mg2 Mg2 59.93(3) . 4_575
Mg3 Mg2 Mg2 59.99(3) . 4_575
O3 Mg3 O2 84.48(9) . 4_575
O3 Mg3 O2 84.48(9) . .
O2 Mg3 O2 84.59(12) 4_575 .
O3 Mg3 C3 131.4(2) . 4_575
O2 Mg3 C3 116.79(18) 4_575 4_575
O2 Mg3 C3 137.2(2) . 4_575
O3 Mg3 C3 131.4(2) . .
O2 Mg3 C3 137.2(2) 4_575 .
O2 Mg3 C3 116.79(18) . .
C3 Mg3 C3 24.3(3) 4_575 .
O3 Mg3 Mg2 42.26(6) . 4_575
O2 Mg3 Mg2 42.47(7) 4_575 4_575
O2 Mg3 Mg2 86.30(8) . 4_575
C3 Mg3 Mg2 135.07(17) 4_575 4_575
C3 Mg3 Mg2 156.65(17) . 4_575
O3 Mg3 Mg2 42.26(6) . .
O2 Mg3 Mg2 86.30(8) 4_575 .
O2 Mg3 Mg2 42.47(7) . .
C3 Mg3 Mg2 156.65(17) 4_575 .
C3 Mg3 Mg2 135.07(17) . .
Mg2 Mg3 Mg2 60.01(5) 4_575 .
O3 Mg3 Mg1 85.81(9) . .
O2 Mg3 Mg1 42.40(6) 4_575 .
O2 Mg3 Mg1 42.40(6) . .
C3 Mg3 Mg1 140.08(19) 4_575 .
C3 Mg3 Mg1 140.08(19) . .
Mg2 Mg3 Mg1 59.83(4) 4_575 .
Mg2 Mg3 Mg1 59.83(4) . .
C4 O1 Mg1 123.6(2) . .
C4 O1 Mg2 120.96(15) . 4_575
Mg1 O1 Mg2 94.68(10) . 4_575
C4 O1 Mg2 120.96(15) . .
Mg1 O1 Mg2 94.68(10) . .
Mg2 O1 Mg2 94.83(11) 4_575 .
C5 O2 Mg1 118.4(2) . .
C5 O2 Mg2 123.7(2) . .
Mg1 O2 Mg2 94.84(10) . .
C5 O2 Mg3 122.9(2) . .
Mg1 O2 Mg3 95.06(10) . .
Mg2 O2 Mg3 94.92(10) . .
C6 O3 Mg2 120.64(16) . 4_575
C6 O3 Mg2 120.64(16) . .
Mg2 O3 Mg2 95.53(12) 4_575 .
C6 O3 Mg3 122.8(3) . .
Mg2 O3 Mg3 95.30(11) 4_575 .
Mg2 O3 Mg3 95.30(11) . .
C11 C1 C11 43.8(14) 4_575 .
C11 C1 C12 116.7(6) 4_575 4_575
C11 C1 C12 116.7(6) . 4_575
C11 C1 C12 116.7(6) 4_575 .
C11 C1 C12 116.7(6) . .
C12 C1 C12 0.0 4_575 .
C11 C1 Mg1 123.7(5) 4_575 .
C11 C1 Mg1 123.7(5) . .
C12 C1 Mg1 114.4(4) 4_575 .
C12 C1 Mg1 114.4(4) . .
C11 C1 H1 54.7 4_575 .
C11 C1 H1 98.5 . .
C12 C1 H1 97.7 4_575 .
C12 C1 H1 97.7 . .
Mg1 C1 H1 96.7 . .
C21 C2 C22 108.5(4) . .
C21 C2 Mg2 113.8(3) . .
C22 C2 Mg2 119.1(3) . .
C21 C2 H2 104.6 . .
C22 C2 H2 104.6 . .
Mg2 C2 H2 104.6 . .
C31 C3 C32 109.2(5) . .
C31 C3 Mg3 120.8(5) . .
C32 C3 Mg3 108.6(3) . .
C31 C3 H3A 104.8 . .
C32 C3 H3A 107.1 . .
Mg3 C3 H3A 105.5 . .
O1 C4 C41 109.9(3) . 4_575
O1 C4 C41 109.9(3) . .
C41 C4 C41 111.5(4) 4_575 .
O1 C4 H4 108.5 . .
C41 C4 H4 108.5 4_575 .
C41 C4 H4 108.5 . .
C52 C5 C51' 87.1(6) . .
C52 C5 O2 113.8(5) . .
C51' C5 O2 119.3(5) . .
C52 C5 C51 113.2(6) . .
C51' C5 C51 26.5(4) . .
O2 C5 C51 101.9(5) . .
C52 C5 C52' 19.6(6) . .
C51' C5 C52' 106.3(6) . .
O2 C5 C52' 106.3(4) . .
C51 C5 C52' 132.6(6) . .
C52 C5 H5 109.2 . .
C51' C5 H5 116.2 . .
O2 C5 H5 109.2 . .
C51 C5 H5 109.2 . .
C52' C5 H5 96.5 . .
C52 C5 H5' 119.4 . .
C51' C5 H5' 108.2 . .
O2 C5 H5' 108.2 . .
C51 C5 H5' 97.9 . .
C52' C5 H5' 108.2 . .
H5 C5 H5' 12.3 . .
O3 C6 C61 108.7(3) . 4_575
O3 C6 C61 108.7(3) . .
C61 C6 C61 112.2(4) 4_575 .
O3 C6 H6 109.1 . .
C61 C6 H6 109.1 4_575 .
C61 C6 H6 109.1 . .
C1 C11 H11A 109.5 . .
C1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C1 C12 H12A 109.5 . .
C1 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C1 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C2 C21 H21A 109.5 . .
C2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C2 C22 H22A 109.5 . .
C2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C3 C31 C3 36.5(5) . 4_575
C3 C31 H31A 110.6 . .
C3 C31 H31A 122.4 4_575 .
C3 C31 H31B 109.2 . .
C3 C31 H31B 72.7 4_575 .
H31A C31 H31B 109.5 . .
C3 C31 H31C 108.7 . .
C3 C31 H31C 124.2 4_575 .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C3 C32 C3 33.9(5) . 4_575
C3 C32 H32A 109.5 . .
C3 C32 H32A 117.2 4_575 .
C3 C32 H32B 110.0 . .
C3 C32 H32B 128.1 4_575 .
H32A C32 H32B 109.5 . .
C3 C32 H32C 108.9 . .
C3 C32 H32C 75.4 4_575 .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C4 C41 H41A 109.5 . .
C4 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C4 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C5 C51 H51A 109.5 . .
C5 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C5 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C5 C52 H52A 109.5 . .
C5 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C5 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C5 C51' H51D 109.5 . .
C5 C51' H51E 109.5 . .
H51D C51' H51E 109.5 . .
C5 C51' H51F 109.5 . .
H51D C51' H51F 109.5 . .
H51E C51' H51F 109.5 . .
C5 C52' H52D 109.5 . .
C5 C52' H52E 109.5 . .
H52D C52' H52E 109.5 . .
C5 C52' H52F 109.5 . .
H52D C52' H52F 109.5 . .
H52E C52' H52F 109.5 . .
C6 C61 H61A 109.5 . .
C6 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C6 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O2 2.055(2) 4_575
Mg1 O2 2.055(2) .
Mg1 O1 2.056(3) .
Mg1 C1 2.121(5) .
Mg1 Mg2 3.0262(16) 4_575
Mg1 Mg2 3.0263(16) .
Mg1 Mg3 3.0355(18) .
Mg2 O3 2.048(2) .
Mg2 O2 2.055(3) .
Mg2 O1 2.0596(18) .
Mg2 C2 2.117(4) .
Mg2 Mg3 3.0323(17) .
Mg2 Mg2 3.033(2) 4_575
Mg3 O3 2.055(4) .
Mg3 O2 2.060(2) 4_575
Mg3 O2 2.060(2) .
Mg3 C3 2.162(6) 4_575
Mg3 C3 2.162(6) .
Mg3 Mg2 3.0323(17) 4_575
O1 C4 1.456(4) .
O1 Mg2 2.0596(18) 4_575
O2 C5 1.458(4) .
O3 C6 1.455(5) .
O3 Mg2 2.048(2) 4_575
C1 C11 1.409(10) 4_575
C1 C11 1.409(10) .
C1 C12 1.451(9) 4_575
C1 C12 1.451(9) .
C1 H1 0.9889 .
C2 C21 1.523(6) .
C2 C22 1.531(5) .
C2 H2 1.0000 .
C3 C31 1.449(7) .
C3 C32 1.559(8) .
C3 H3A 0.9895 .
C4 C41 1.502(4) 4_575
C4 C41 1.502(4) .
C4 H4 1.0000 .
C5 C52 1.397(9) .
C5 C51' 1.443(8) .
C5 C51 1.615(8) .
C5 C52' 1.635(9) .
C5 H5 1.0000 .
C5 H5' 1.0000 .
C6 C61 1.513(6) 4_575
C6 C61 1.513(6) .
C6 H6 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C31 C3 1.449(7) 4_575
C31 H31A 0.9800 .
C31 H31B 0.9801 .
C31 H31C 0.9801 .
C32 C3 1.559(8) 4_575
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C51' H51D 0.9800 .
C51' H51E 0.9800 .
C51' H51F 0.9800 .
C52' H52D 0.9800 .
C52' H52E 0.9800 .
C52' H52F 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
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
O2 Mg1 Mg2 O3 0.28(10) 4_575 .
O2 Mg1 Mg2 O3 86.45(12) . .
O1 Mg1 Mg2 O3 -86.19(11) . .
C1 Mg1 Mg2 O3 168.7(3) . .
Mg2 Mg1 Mg2 O3 -35.04(8) 4_575 .
Mg3 Mg1 Mg2 O3 35.46(8) . .
O2 Mg1 Mg2 O2 -86.17(15) 4_575 .
O1 Mg1 Mg2 O2 -172.64(13) . .
C1 Mg1 Mg2 O2 82.3(3) . .
Mg2 Mg1 Mg2 O2 -121.48(10) 4_575 .
Mg3 Mg1 Mg2 O2 -50.99(9) . .
O2 Mg1 Mg2 O1 86.47(10) 4_575 .
O2 Mg1 Mg2 O1 172.64(13) . .
C1 Mg1 Mg2 O1 -105.1(3) . .
Mg2 Mg1 Mg2 O1 51.15(8) 4_575 .
Mg3 Mg1 Mg2 O1 121.65(8) . .
O2 Mg1 Mg2 C2 172.63(19) 4_575 .
O2 Mg1 Mg2 C2 -101.2(2) . .
O1 Mg1 Mg2 C2 86.2(2) . .
C1 Mg1 Mg2 C2 -18.9(3) . .
Mg2 Mg1 Mg2 C2 137.31(18) 4_575 .
Mg3 Mg1 Mg2 C2 -152.20(19) . .
O2 Mg1 Mg2 Mg3 -35.18(7) 4_575 .
O2 Mg1 Mg2 Mg3 50.99(9) . .
O1 Mg1 Mg2 Mg3 -121.65(8) . .
C1 Mg1 Mg2 Mg3 133.3(3) . .
Mg2 Mg1 Mg2 Mg3 -70.49(3) 4_575 .
O2 Mg1 Mg2 Mg2 35.32(7) 4_575 4_575
O2 Mg1 Mg2 Mg2 121.48(10) . 4_575
O1 Mg1 Mg2 Mg2 -51.15(7) . 4_575
C1 Mg1 Mg2 Mg2 -156.2(3) . 4_575
Mg3 Mg1 Mg2 Mg2 70.49(3) . 4_575
O2 Mg2 Mg3 O3 171.88(13) . .
O1 Mg2 Mg3 O3 85.67(11) . .
C2 Mg2 Mg3 O3 -91.6(2) . .
Mg1 Mg2 Mg3 O3 120.93(9) . .
Mg2 Mg2 Mg3 O3 50.55(8) 4_575 .
O3 Mg2 Mg3 O2 -85.85(10) . 4_575
O2 Mg2 Mg3 O2 86.03(14) . 4_575
O1 Mg2 Mg3 O2 -0.18(10) . 4_575
C2 Mg2 Mg3 O2 -177.5(2) . 4_575
Mg1 Mg2 Mg3 O2 35.08(7) . 4_575
Mg2 Mg2 Mg3 O2 -35.31(6) 4_575 4_575
O3 Mg2 Mg3 O2 -171.88(13) . .
O1 Mg2 Mg3 O2 -86.21(11) . .
C2 Mg2 Mg3 O2 96.5(2) . .
Mg1 Mg2 Mg3 O2 -50.95(9) . .
Mg2 Mg2 Mg3 O2 -121.33(9) 4_575 .
O3 Mg2 Mg3 C3 86.0(5) . 4_575
O2 Mg2 Mg3 C3 -102.1(5) . 4_575
O1 Mg2 Mg3 C3 171.6(5) . 4_575
C2 Mg2 Mg3 C3 -5.7(5) . 4_575
Mg1 Mg2 Mg3 C3 -153.1(5) . 4_575
Mg2 Mg2 Mg3 C3 136.5(5) 4_575 4_575
O3 Mg2 Mg3 C3 106.7(3) . .
O2 Mg2 Mg3 C3 -81.4(3) . .
O1 Mg2 Mg3 C3 -167.6(3) . .
C2 Mg2 Mg3 C3 15.1(4) . .
Mg1 Mg2 Mg3 C3 -132.3(3) . .
Mg2 Mg2 Mg3 C3 157.3(3) 4_575 .
O3 Mg2 Mg3 Mg2 -50.55(8) . 4_575
O2 Mg2 Mg3 Mg2 121.33(9) . 4_575
O1 Mg2 Mg3 Mg2 35.12(8) . 4_575
C2 Mg2 Mg3 Mg2 -142.2(2) . 4_575
Mg1 Mg2 Mg3 Mg2 70.39(3) . 4_575
O3 Mg2 Mg3 Mg1 -120.93(9) . .
O2 Mg2 Mg3 Mg1 50.95(9) . .
O1 Mg2 Mg3 Mg1 -35.26(8) . .
C2 Mg2 Mg3 Mg1 147.4(2) . .
Mg2 Mg2 Mg3 Mg1 -70.39(3) 4_575 .
O2 Mg1 Mg3 O3 86.39(10) 4_575 .
O2 Mg1 Mg3 O3 -86.39(10) . .
O1 Mg1 Mg3 O3 0.0 . .
C1 Mg1 Mg3 O3 180.0 . .
Mg2 Mg1 Mg3 O3 35.34(3) 4_575 .
Mg2 Mg1 Mg3 O3 -35.34(3) . .
O2 Mg1 Mg3 O2 -172.8(2) . 4_575
O1 Mg1 Mg3 O2 -86.39(11) . 4_575
C1 Mg1 Mg3 O2 93.61(11) . 4_575
Mg2 Mg1 Mg3 O2 -51.05(10) 4_575 4_575
Mg2 Mg1 Mg3 O2 -121.73(11) . 4_575
O2 Mg1 Mg3 O2 172.8(2) 4_575 .
O1 Mg1 Mg3 O2 86.39(10) . .
C1 Mg1 Mg3 O2 -93.61(11) . .
Mg2 Mg1 Mg3 O2 121.73(11) 4_575 .
Mg2 Mg1 Mg3 O2 51.05(10) . .
O2 Mg1 Mg3 C3 -74.5(3) 4_575 4_575
O2 Mg1 Mg3 C3 112.7(3) . 4_575
O1 Mg1 Mg3 C3 -160.9(3) . 4_575
C1 Mg1 Mg3 C3 19.1(3) . 4_575
Mg2 Mg1 Mg3 C3 -125.5(3) 4_575 4_575
Mg2 Mg1 Mg3 C3 163.8(3) . 4_575
O2 Mg1 Mg3 C3 -112.7(3) 4_575 .
O2 Mg1 Mg3 C3 74.5(3) . .
O1 Mg1 Mg3 C3 160.9(3) . .
C1 Mg1 Mg3 C3 -19.1(3) . .
Mg2 Mg1 Mg3 C3 -163.8(3) 4_575 .
Mg2 Mg1 Mg3 C3 125.5(3) . .
O2 Mg1 Mg3 Mg2 51.05(10) 4_575 4_575
O2 Mg1 Mg3 Mg2 -121.73(11) . 4_575
O1 Mg1 Mg3 Mg2 -35.34(3) . 4_575
C1 Mg1 Mg3 Mg2 144.66(3) . 4_575
Mg2 Mg1 Mg3 Mg2 -70.68(6) . 4_575
O2 Mg1 Mg3 Mg2 121.73(11) 4_575 .
O2 Mg1 Mg3 Mg2 -51.05(10) . .
O1 Mg1 Mg3 Mg2 35.34(3) . .
C1 Mg1 Mg3 Mg2 -144.66(3) . .
Mg2 Mg1 Mg3 Mg2 70.68(6) 4_575 .
O2 Mg1 O1 C4 137.37(6) 4_575 .
O2 Mg1 O1 C4 -137.37(6) . .
C1 Mg1 O1 C4 0.000(1) . .
Mg2 Mg1 O1 C4 132.38(6) 4_575 .
Mg2 Mg1 O1 C4 -132.38(6) . .
Mg3 Mg1 O1 C4 180.0 . .
O2 Mg1 O1 Mg2 4.99(9) 4_575 4_575
O2 Mg1 O1 Mg2 90.26(9) . 4_575
C1 Mg1 O1 Mg2 -132.38(6) . 4_575
Mg2 Mg1 O1 Mg2 95.25(12) . 4_575
Mg3 Mg1 O1 Mg2 47.62(6) . 4_575
O2 Mg1 O1 Mg2 -90.25(9) 4_575 .
O2 Mg1 O1 Mg2 -4.99(9) . .
C1 Mg1 O1 Mg2 132.38(6) . .
Mg2 Mg1 O1 Mg2 -95.25(12) 4_575 .
Mg3 Mg1 O1 Mg2 -47.62(6) . .
O3 Mg2 O1 C4 -135.6(3) . .
O2 Mg2 O1 C4 139.1(3) . .
C2 Mg2 O1 C4 0.1(3) . .
Mg1 Mg2 O1 C4 134.1(3) . .
Mg3 Mg2 O1 C4 -178.2(2) . .
Mg2 Mg2 O1 C4 -130.8(3) 4_575 .
O3 Mg2 O1 Mg1 90.21(11) . .
O2 Mg2 O1 Mg1 4.99(9) . .
C2 Mg2 O1 Mg1 -134.00(15) . .
Mg3 Mg2 O1 Mg1 47.69(6) . .
Mg2 Mg2 O1 Mg1 95.11(11) 4_575 .
O3 Mg2 O1 Mg2 -4.90(14) . 4_575
O2 Mg2 O1 Mg2 -90.11(12) . 4_575
C2 Mg2 O1 Mg2 130.90(14) . 4_575
Mg1 Mg2 O1 Mg2 -95.11(11) . 4_575
Mg3 Mg2 O1 Mg2 -47.42(10) . 4_575
O2 Mg1 O2 C5 -136.8(2) 4_575 .
O1 Mg1 O2 C5 137.7(2) . .
C1 Mg1 O2 C5 -6.9(3) . .
Mg2 Mg1 O2 C5 -179.4(2) 4_575 .
Mg2 Mg1 O2 C5 132.7(3) . .
Mg3 Mg1 O2 C5 -131.9(3) . .
O2 Mg1 O2 Mg2 90.49(10) 4_575 .
O1 Mg1 O2 Mg2 5.00(8) . .
C1 Mg1 O2 Mg2 -139.69(17) . .
Mg2 Mg1 O2 Mg2 47.81(8) 4_575 .
Mg3 Mg1 O2 Mg2 95.39(11) . .
O2 Mg1 O2 Mg3 -4.90(14) 4_575 .
O1 Mg1 O2 Mg3 -90.38(10) . .
C1 Mg1 O2 Mg3 124.93(18) . .
Mg2 Mg1 O2 Mg3 -47.57(9) 4_575 .
Mg2 Mg1 O2 Mg3 -95.39(11) . .
O3 Mg2 O2 C5 141.0(2) . .
O1 Mg2 O2 C5 -134.0(2) . .
C2 Mg2 O2 C5 -0.9(3) . .
Mg1 Mg2 O2 C5 -129.0(3) . .
Mg3 Mg2 O2 C5 135.5(2) . .
Mg2 Mg2 O2 C5 -176.7(2) 4_575 .
O3 Mg2 O2 Mg1 -90.02(9) . .
O1 Mg2 O2 Mg1 -5.00(9) . .
C2 Mg2 O2 Mg1 128.14(15) . .
Mg3 Mg2 O2 Mg1 -95.52(11) . .
Mg2 Mg2 O2 Mg1 -47.69(7) 4_575 .
O3 Mg2 O2 Mg3 5.49(8) . .
O1 Mg2 O2 Mg3 90.52(9) . .
C2 Mg2 O2 Mg3 -136.34(14) . .
Mg1 Mg2 O2 Mg3 95.52(11) . .
Mg2 Mg2 O2 Mg3 47.83(6) 4_575 .
O3 Mg3 O2 C5 -141.5(2) . .
O2 Mg3 O2 C5 133.6(2) 4_575 .
C3 Mg3 O2 C5 9.3(4) 4_575 .
C3 Mg3 O2 C5 -7.4(3) . .
Mg2 Mg3 O2 C5 176.2(2) 4_575 .
Mg2 Mg3 O2 C5 -136.0(3) . .
Mg1 Mg3 O2 C5 128.7(3) . .
O3 Mg3 O2 Mg1 89.84(10) . .
O2 Mg3 O2 Mg1 4.88(14) 4_575 .
C3 Mg3 O2 Mg1 -119.4(3) 4_575 .
C3 Mg3 O2 Mg1 -136.2(2) . .
Mg2 Mg3 O2 Mg1 47.47(9) 4_575 .
Mg2 Mg3 O2 Mg1 95.31(11) . .
O3 Mg3 O2 Mg2 -5.48(8) . .
O2 Mg3 O2 Mg2 -90.43(10) 4_575 .
C3 Mg3 O2 Mg2 145.2(3) 4_575 .
C3 Mg3 O2 Mg2 128.5(2) . .
Mg2 Mg3 O2 Mg2 -47.85(7) 4_575 .
Mg1 Mg3 O2 Mg2 -95.31(11) . .
O2 Mg2 O3 C6 -138.9(3) . .
O1 Mg2 O3 C6 135.7(3) . .
C2 Mg2 O3 C6 4.3(3) . .
Mg1 Mg2 O3 C6 178.4(3) . .
Mg3 Mg2 O3 C6 -133.4(3) . .
Mg2 Mg2 O3 C6 130.7(3) 4_575 .
O2 Mg2 O3 Mg2 90.35(12) . 4_575
O1 Mg2 O3 Mg2 4.93(14) . 4_575
C2 Mg2 O3 Mg2 -126.40(15) . 4_575
Mg1 Mg2 O3 Mg2 47.66(11) . 4_575
Mg3 Mg2 O3 Mg2 95.87(13) . 4_575
O2 Mg2 O3 Mg3 -5.51(8) . .
O1 Mg2 O3 Mg3 -90.93(11) . .
C2 Mg2 O3 Mg3 137.73(15) . .
Mg1 Mg2 O3 Mg3 -48.21(7) . .
Mg2 Mg2 O3 Mg3 -95.87(13) 4_575 .
O2 Mg3 O3 C6 -137.46(6) 4_575 .
O2 Mg3 O3 C6 137.46(6) . .
C3 Mg3 O3 C6 -16.3(2) 4_575 .
C3 Mg3 O3 C6 16.3(2) . .
Mg2 Mg3 O3 C6 -131.96(6) 4_575 .
Mg2 Mg3 O3 C6 131.96(6) . .
Mg1 Mg3 O3 C6 180.000(2) . .
O2 Mg3 O3 Mg2 -5.50(8) 4_575 4_575
O2 Mg3 O3 Mg2 -90.58(9) . 4_575
C3 Mg3 O3 Mg2 115.7(2) 4_575 4_575
C3 Mg3 O3 Mg2 148.2(2) . 4_575
Mg2 Mg3 O3 Mg2 -96.08(13) . 4_575
Mg1 Mg3 O3 Mg2 -48.04(6) . 4_575
O2 Mg3 O3 Mg2 90.58(9) 4_575 .
O2 Mg3 O3 Mg2 5.50(8) . .
C3 Mg3 O3 Mg2 -148.2(2) 4_575 .
C3 Mg3 O3 Mg2 -115.7(2) . .
Mg2 Mg3 O3 Mg2 96.08(13) 4_575 .
Mg1 Mg3 O3 Mg2 48.04(6) . .
O2 Mg1 C1 C11 -151.2(8) 4_575 4_575
O2 Mg1 C1 C11 97.9(8) . 4_575
O1 Mg1 C1 C11 -26.6(8) . 4_575
Mg2 Mg1 C1 C11 -96.2(8) 4_575 4_575
Mg2 Mg1 C1 C11 42.9(9) . 4_575
Mg3 Mg1 C1 C11 153.4(8) . 4_575
O2 Mg1 C1 C11 -97.9(8) 4_575 .
O2 Mg1 C1 C11 151.2(8) . .
O1 Mg1 C1 C11 26.6(8) . .
Mg2 Mg1 C1 C11 -42.9(9) 4_575 .
Mg2 Mg1 C1 C11 96.2(8) . .
Mg3 Mg1 C1 C11 -153.4(8) . .
O2 Mg1 C1 C12 55.47(13) 4_575 4_575
O2 Mg1 C1 C12 -55.47(13) . 4_575
O1 Mg1 C1 C12 180.000(1) . 4_575
Mg2 Mg1 C1 C12 110.4(2) 4_575 4_575
Mg2 Mg1 C1 C12 -110.4(2) . 4_575
Mg3 Mg1 C1 C12 0.000(1) . 4_575
O2 Mg1 C1 C12 55.47(13) 4_575 .
O2 Mg1 C1 C12 -55.47(13) . .
O1 Mg1 C1 C12 180.000(1) . .
Mg2 Mg1 C1 C12 110.4(2) 4_575 .
Mg2 Mg1 C1 C12 -110.4(2) . .
Mg3 Mg1 C1 C12 0.000(1) . .
O3 Mg2 C2 C21 58.9(4) . .
O2 Mg2 C2 C21 -174.5(3) . .
O1 Mg2 C2 C21 -56.2(4) . .
Mg1 Mg2 C2 C21 -111.1(3) . .
Mg3 Mg2 C2 C21 120.6(3) . .
Mg2 Mg2 C2 C21 -1.1(4) 4_575 .
O3 Mg2 C2 C22 -71.1(3) . .
O2 Mg2 C2 C22 55.5(4) . .
O1 Mg2 C2 C22 173.8(3) . .
Mg1 Mg2 C2 C22 118.9(3) . .
Mg3 Mg2 C2 C22 -9.4(4) . .
Mg2 Mg2 C2 C22 -131.1(3) 4_575 .
O3 Mg3 C3 C31 -41.0(5) . .
O2 Mg3 C3 C31 98.6(5) 4_575 .
O2 Mg3 C3 C31 -148.5(4) . .
C3 Mg3 C3 C31 59.9(5) 4_575 .
Mg2 Mg3 C3 C31 22.4(8) 4_575 .
Mg2 Mg3 C3 C31 -100.1(4) . .
Mg1 Mg3 C3 C31 164.8(3) . .
O3 Mg3 C3 C32 -168.15(19) . .
O2 Mg3 C3 C32 -28.6(5) 4_575 .
O2 Mg3 C3 C32 84.4(3) . .
C3 Mg3 C3 C32 -67.2(3) 4_575 .
Mg2 Mg3 C3 C32 -104.8(5) 4_575 .
Mg2 Mg3 C3 C32 132.8(3) . .
Mg1 Mg3 C3 C32 37.6(5) . .
Mg1 O1 C4 C41 -61.5(3) . 4_575
Mg2 O1 C4 C41 59.3(4) 4_575 4_575
Mg2 O1 C4 C41 177.7(3) . 4_575
Mg1 O1 C4 C41 61.5(3) . .
Mg2 O1 C4 C41 -177.7(3) 4_575 .
Mg2 O1 C4 C41 -59.3(4) . .
Mg1 O2 C5 C52 -75.9(7) . .
Mg2 O2 C5 C52 42.5(7) . .
Mg3 O2 C5 C52 166.1(7) . .
Mg1 O2 C5 C51' -176.6(6) . .
Mg2 O2 C5 C51' -58.2(7) . .
Mg3 O2 C5 C51' 65.5(7) . .
Mg1 O2 C5 C51 161.9(4) . .
Mg2 O2 C5 C51 -79.7(5) . .
Mg3 O2 C5 C51 44.0(5) . .
Mg1 O2 C5 C52' -56.6(5) . .
Mg2 O2 C5 C52' 61.7(5) . .
Mg3 O2 C5 C52' -174.6(5) . .
Mg2 O3 C6 C61 -59.4(4) 4_575 4_575
Mg2 O3 C6 C61 -178.2(3) . 4_575
Mg3 O3 C6 C61 61.2(3) . 4_575
Mg2 O3 C6 C61 178.2(3) 4_575 .
Mg2 O3 C6 C61 59.4(4) . .
Mg3 O3 C6 C61 -61.2(3) . .
C32 C3 C31 C3 63.9(4) . 4_575
Mg3 C3 C31 C3 -63.0(4) . 4_575
C31 C3 C32 C3 -63.1(4) . 4_575
Mg3 C3 C32 C3 70.5(3) . 4_575
