#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:48:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178702 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/13/4081399.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_4081399
loop_
_publ_author_name
'Arrowsmith, Merle'
'Crimmin, Mark R.'
'Hill, Michael S.'
'Lomas, Sarah L.'
'MacDougall, Dugald J.'
'Mahon, Mary F.'
_publ_section_title
;
 Catalytic and Stoichiometric Cumulene Formation within Dimeric Group 2
 Acetylides
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4961
_journal_paper_doi               10.1021/om400678d
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C56 H46 Mg3 O2'
_chemical_formula_weight         823.86
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                96.909(2)
_cell_angle_beta                 98.009(2)
_cell_angle_gamma                95.833(2)
_cell_formula_units_Z            1
_cell_length_a                   9.1863(3)
_cell_length_b                   9.6764(4)
_cell_length_c                   13.1755(5)
_cell_measurement_reflns_used    11494
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      2.910
_cell_volume                     1142.95(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_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  0.1033
_diffrn_reflns_av_sigmaI/netI    0.1034
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19956
_diffrn_reflns_theta_full        26.77
_diffrn_reflns_theta_max         26.77
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       plate
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0583
_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)+(0.0520P)²+0.3050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                2701
_reflns_number_total             4817
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400678d_si_002.cif
_cod_data_source_block           k13msh23-Cpd-12
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081399
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mg1 Mg 0.5000 0.5000 0.0000 0.0300(3) Uani 1 2 d S
O1 O 0.4295(2) 0.65526(18) -0.08610(13) 0.0373(5) Uani 1 1 d .
C1 C 0.3650(3) 0.5716(3) 0.12426(19) 0.0309(6) Uani 1 1 d .
Mg2 Mg 0.16810(9) 0.48166(9) 0.01200(7) 0.0331(2) Uani 1 1 d .
C2 C 0.3038(3) 0.5888(3) 0.2006(2) 0.0309(6) Uani 1 1 d .
C3 C 0.2451(3) 0.6062(3) 0.2977(2) 0.0323(6) Uani 1 1 d .
C4 C 0.3314(3) 0.5841(3) 0.3886(2) 0.0428(7) Uani 1 1 d .
H4 H 0.4292 0.5610 0.3870 0.051 Uiso 1 1 calc R
C5 C 0.2764(4) 0.5953(3) 0.4807(2) 0.0504(8) Uani 1 1 d .
H5 H 0.3365 0.5805 0.5423 0.060 Uiso 1 1 calc R
C6 C 0.1341(4) 0.6280(3) 0.4840(2) 0.0474(8) Uani 1 1 d .
H6 H 0.0958 0.6348 0.5475 0.057 Uiso 1 1 calc R
C7 C 0.0483(3) 0.6508(3) 0.3949(2) 0.0445(7) Uani 1 1 d .
H7 H -0.0493 0.6740 0.3973 0.053 Uiso 1 1 calc R
C8 C 0.1024(3) 0.6403(3) 0.3023(2) 0.0373(6) Uani 1 1 d .
H8 H 0.0420 0.6564 0.2412 0.045 Uiso 1 1 calc R
C9 C 0.2745(3) 0.3512(3) -0.0891(2) 0.0357(6) Uani 1 1 d .
C10 C 0.2649(3) 0.2639(3) -0.1651(2) 0.0325(6) Uani 1 1 d .
C11 C 0.2566(3) 0.1674(3) -0.25940(19) 0.0331(6) Uani 1 1 d .
C12 C 0.3708(3) 0.1763(3) -0.3183(2) 0.0411(7) Uani 1 1 d .
H12 H 0.4553 0.2435 -0.2952 0.049 Uiso 1 1 calc R
C13 C 0.3622(3) 0.0880(3) -0.4101(2) 0.0474(8) Uani 1 1 d .
H13 H 0.4412 0.0947 -0.4494 0.057 Uiso 1 1 calc R
C14 C 0.2408(3) -0.0089(3) -0.4449(2) 0.0457(7) Uani 1 1 d .
H14 H 0.2348 -0.0683 -0.5086 0.055 Uiso 1 1 calc R
C15 C 0.1274(3) -0.0197(3) -0.3869(2) 0.0421(7) Uani 1 1 d .
H15 H 0.0436 -0.0876 -0.4106 0.051 Uiso 1 1 calc R
C16 C 0.1343(3) 0.0669(3) -0.2948(2) 0.0369(6) Uani 1 1 d .
H16 H 0.0556 0.0581 -0.2554 0.044 Uiso 1 1 calc R
C17 C -0.0407(3) 0.3695(3) 0.0570(2) 0.0388(7) Uani 1 1 d .
C18 C 0.0359(3) 0.2914(3) 0.1004(2) 0.0373(7) Uani 1 1 d .
C19 C 0.1193(3) 0.1976(3) 0.1561(2) 0.0435(7) Uani 1 1 d .
C20 C 0.1635(3) 0.2313(4) 0.2624(3) 0.0571(9) Uani 1 1 d .
H20 H 0.1396 0.3155 0.2976 0.068 Uiso 1 1 calc R
C21 C 0.2424(4) 0.1420(5) 0.3167(4) 0.0827(13) Uani 1 1 d .
H21 H 0.2736 0.1657 0.3891 0.099 Uiso 1 1 calc R
C22 C 0.2757(4) 0.0193(6) 0.2664(5) 0.0953(17) Uani 1 1 d .
H22 H 0.3299 -0.0414 0.3042 0.114 Uiso 1 1 calc R
C23 C 0.2314(5) -0.0162(5) 0.1617(4) 0.0885(14) Uani 1 1 d .
H23 H 0.2530 -0.1022 0.1276 0.106 Uiso 1 1 calc R
C24 C 0.1548(4) 0.0739(4) 0.1061(3) 0.0664(10) Uani 1 1 d .
H24 H 0.1266 0.0507 0.0334 0.080 Uiso 1 1 calc R
C25 C 0.4473(4) 0.8020(3) -0.0472(2) 0.0492(8) Uani 1 1 d .
H25A H 0.5532 0.8406 -0.0363 0.059 Uiso 1 1 calc R
H25B H 0.4093 0.8173 0.0194 0.059 Uiso 1 1 calc R
C26 C 0.3601(4) 0.8719(3) -0.1276(2) 0.0550(8) Uani 1 1 d .
H26A H 0.2675 0.8983 -0.1044 0.066 Uiso 1 1 calc R
H26B H 0.4190 0.9573 -0.1413 0.066 Uiso 1 1 calc R
C27 C 0.3264(4) 0.7650(4) -0.2229(3) 0.0669(10) Uani 1 1 d .
H27A H 0.2182 0.7373 -0.2411 0.080 Uiso 1 1 calc R
H27B H 0.3633 0.8036 -0.2820 0.080 Uiso 1 1 calc R
C28 C 0.4021(4) 0.6437(3) -0.1979(2) 0.0600(9) Uani 1 1 d .
H28A H 0.3390 0.5551 -0.2277 0.072 Uiso 1 1 calc R
H28B H 0.4965 0.6452 -0.2262 0.072 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
O1 Mg1 O1 180.0 2_665 .
O1 Mg1 C1 90.34(8) 2_665 2_665
O1 Mg1 C1 89.66(8) . 2_665
O1 Mg1 C1 89.66(8) 2_665 .
O1 Mg1 C1 90.34(8) . .
C1 Mg1 C1 180.00(9) 2_665 .
O1 Mg1 C9 93.50(8) 2_665 .
O1 Mg1 C9 86.50(8) . .
C1 Mg1 C9 92.70(9) 2_665 .
C1 Mg1 C9 87.30(9) . .
O1 Mg1 C9 86.50(8) 2_665 2_665
O1 Mg1 C9 93.50(8) . 2_665
C1 Mg1 C9 87.30(9) 2_665 2_665
C1 Mg1 C9 92.70(9) . 2_665
C9 Mg1 C9 180.0 . 2_665
O1 Mg1 Mg2 76.80(5) 2_665 2_665
O1 Mg1 Mg2 103.20(5) . 2_665
C1 Mg1 Mg2 45.80(6) 2_665 2_665
C1 Mg1 Mg2 134.20(6) . 2_665
C9 Mg1 Mg2 136.32(6) . 2_665
C9 Mg1 Mg2 43.68(6) 2_665 2_665
O1 Mg1 Mg2 103.20(5) 2_665 .
O1 Mg1 Mg2 76.80(5) . .
C1 Mg1 Mg2 134.20(6) 2_665 .
C1 Mg1 Mg2 45.80(6) . .
C9 Mg1 Mg2 43.68(6) . .
C9 Mg1 Mg2 136.32(6) 2_665 .
Mg2 Mg1 Mg2 180.0 2_665 .
C25 O1 C28 107.0(2) . .
C25 O1 Mg1 124.25(16) . .
C28 O1 Mg1 125.93(16) . .
C2 C1 Mg2 97.72(18) . .
C2 C1 Mg1 167.0(2) . .
Mg2 C1 Mg1 86.43(9) . .
C9 Mg2 C17 116.52(11) . 2_565
C9 Mg2 C1 98.06(10) . .
C17 Mg2 C1 115.79(11) 2_565 .
C9 Mg2 C17 113.59(11) . .
C17 Mg2 C17 90.83(11) 2_565 .
C1 Mg2 C17 123.60(10) . .
C9 Mg2 C18 99.31(10) . .
C17 Mg2 C18 119.00(10) 2_565 .
C1 Mg2 C18 104.96(9) . .
C17 Mg2 C18 28.23(9) . .
C9 Mg2 C2 120.93(9) . .
C17 Mg2 C2 110.88(10) 2_565 .
C1 Mg2 C2 27.11(8) . .
C17 Mg2 C2 98.42(9) . .
C18 Mg2 C2 86.18(8) . .
C9 Mg2 Mg1 52.92(7) . .
C17 Mg2 Mg1 118.92(8) 2_565 .
C1 Mg2 Mg1 47.78(7) . .
C17 Mg2 Mg1 150.14(8) . .
C18 Mg2 Mg1 122.07(7) . .
C2 Mg2 Mg1 74.42(6) . .
C9 Mg2 Mg2 126.99(9) . 2_565
C17 Mg2 Mg2 47.25(7) 2_565 2_565
C1 Mg2 Mg2 134.94(8) . 2_565
C17 Mg2 Mg2 43.58(8) . 2_565
C18 Mg2 Mg2 71.77(7) . 2_565
C2 Mg2 Mg2 110.69(7) . 2_565
Mg1 Mg2 Mg2 166.02(5) . 2_565
C1 C2 C3 174.0(3) . .
C1 C2 Mg2 55.17(15) . .
C3 C2 Mg2 129.78(17) . .
C8 C3 C4 118.6(2) . .
C8 C3 C2 121.8(2) . .
C4 C3 C2 119.6(2) . .
C5 C4 C3 120.7(3) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 120.2(3) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C7 C6 C5 119.7(3) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C6 C7 C8 120.7(3) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C7 C8 C3 120.3(3) . .
C7 C8 H8 119.9 . .
C3 C8 H8 119.9 . .
C10 C9 Mg2 148.9(2) . .
C10 C9 Mg1 126.7(2) . .
Mg2 C9 Mg1 83.40(9) . .
C9 C10 C11 176.2(3) . .
C12 C11 C16 118.5(2) . .
C12 C11 C10 119.8(2) . .
C16 C11 C10 121.7(2) . .
C13 C12 C11 120.5(3) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C14 C13 C12 120.5(3) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C13 C14 C15 119.6(3) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
C14 C15 C16 120.7(3) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C15 C16 C11 120.2(3) . .
C15 C16 H16 119.9 . .
C11 C16 H16 119.9 . .
C18 C17 Mg2 176.2(2) . 2_565
C18 C17 Mg2 89.28(18) . .
Mg2 C17 Mg2 89.17(11) 2_565 .
C17 C18 C19 176.3(3) . .
C17 C18 Mg2 62.50(17) . .
C19 C18 Mg2 120.82(17) . .
C24 C19 C20 119.2(3) . .
C24 C19 C18 121.4(3) . .
C20 C19 C18 119.4(3) . .
C21 C20 C19 120.0(4) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C22 C21 C20 120.2(4) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C21 C22 C23 120.5(4) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C22 C23 C24 119.8(4) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C19 C24 C23 120.3(4) . .
C19 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
O1 C25 C26 106.4(2) . .
O1 C25 H25A 110.4 . .
C26 C25 H25A 110.4 . .
O1 C25 H25B 110.4 . .
C26 C25 H25B 110.4 . .
H25A C25 H25B 108.6 . .
C27 C26 C25 105.4(3) . .
C27 C26 H26A 110.7 . .
C25 C26 H26A 110.7 . .
C27 C26 H26B 110.7 . .
C25 C26 H26B 110.7 . .
H26A C26 H26B 108.8 . .
C28 C27 C26 106.3(3) . .
C28 C27 H27A 110.5 . .
C26 C27 H27A 110.5 . .
C28 C27 H27B 110.5 . .
C26 C27 H27B 110.5 . .
H27A C27 H27B 108.7 . .
O1 C28 C27 106.3(2) . .
O1 C28 H28A 110.5 . .
C27 C28 H28A 110.5 . .
O1 C28 H28B 110.5 . .
C27 C28 H28B 110.5 . .
H28A C28 H28B 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 2.0896(17) 2_665
Mg1 O1 2.0896(17) .
Mg1 C1 2.273(3) 2_665
Mg1 C1 2.273(2) .
Mg1 C9 2.460(3) .
Mg1 C9 2.460(3) 2_665
Mg1 Mg2 3.0632(8) 2_665
Mg1 Mg2 3.0633(8) .
O1 C25 1.435(3) .
O1 C28 1.448(3) .
C1 C2 1.221(3) .
C1 Mg2 2.200(3) .
Mg2 C9 2.130(3) .
Mg2 C17 2.152(3) 2_565
Mg2 C17 2.292(3) .
Mg2 C18 2.584(3) .
Mg2 C2 2.656(3) .
Mg2 Mg2 3.1212(16) 2_565
C2 C3 1.454(3) .
C3 C8 1.391(3) .
C3 C4 1.393(4) .
C4 C5 1.374(4) .
C4 H4 0.9500 .
C5 C6 1.381(4) .
C5 H5 0.9500 .
C6 C7 1.373(4) .
C6 H6 0.9500 .
C7 C8 1.377(4) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.216(3) .
C10 C11 1.450(4) .
C11 C12 1.391(4) .
C11 C16 1.396(4) .
C12 C13 1.382(4) .
C12 H12 0.9500 .
C13 C14 1.370(4) .
C13 H13 0.9500 .
C14 C15 1.377(4) .
C14 H14 0.9500 .
C15 C16 1.379(4) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.222(4) .
C17 Mg2 2.152(3) 2_565
C18 C19 1.447(4) .
C19 C24 1.386(4) .
C19 C20 1.392(4) .
C20 C21 1.384(5) .
C20 H20 0.9500 .
C21 C22 1.372(6) .
C21 H21 0.9500 .
C22 C23 1.373(6) .
C22 H22 0.9500 .
C23 C24 1.389(5) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.505(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.502(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.472(4) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
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 Mg1 O1 C25 -144(27) 2_665 .
C1 Mg1 O1 C25 -124.5(2) 2_665 .
C1 Mg1 O1 C25 55.5(2) . .
C9 Mg1 O1 C25 142.8(2) . .
C9 Mg1 O1 C25 -37.2(2) 2_665 .
Mg2 Mg1 O1 C25 -80.3(2) 2_665 .
Mg2 Mg1 O1 C25 99.7(2) . .
O1 Mg1 O1 C28 14(27) 2_665 .
C1 Mg1 O1 C28 33.8(2) 2_665 .
C1 Mg1 O1 C28 -146.2(2) . .
C9 Mg1 O1 C28 -58.9(2) . .
C9 Mg1 O1 C28 121.1(2) 2_665 .
Mg2 Mg1 O1 C28 78.0(2) 2_665 .
Mg2 Mg1 O1 C28 -102.0(2) . .
O1 Mg1 C1 C2 0.3(9) 2_665 .
O1 Mg1 C1 C2 -179.7(9) . .
C1 Mg1 C1 C2 -161(28) 2_665 .
C9 Mg1 C1 C2 93.8(9) . .
C9 Mg1 C1 C2 -86.2(9) 2_665 .
Mg2 Mg1 C1 C2 -70.8(10) 2_665 .
Mg2 Mg1 C1 C2 109.2(10) . .
O1 Mg1 C1 Mg2 -108.92(8) 2_665 .
O1 Mg1 C1 Mg2 71.08(8) . .
C1 Mg1 C1 Mg2 90(28) 2_665 .
C9 Mg1 C1 Mg2 -15.40(9) . .
C9 Mg1 C1 Mg2 164.60(9) 2_665 .
Mg2 Mg1 C1 Mg2 180.0 2_665 .
C2 C1 Mg2 C9 -149.62(19) . .
Mg1 C1 Mg2 C9 18.03(10) . .
C2 C1 Mg2 C17 85.7(2) . 2_565
Mg1 C1 Mg2 C17 -106.67(10) . 2_565
C2 C1 Mg2 C17 -24.2(2) . .
Mg1 C1 Mg2 C17 143.43(10) . .
C2 C1 Mg2 C18 -47.7(2) . .
Mg1 C1 Mg2 C18 119.97(9) . .
Mg1 C1 Mg2 C2 167.6(2) . .
C2 C1 Mg2 Mg1 -167.6(2) . .
C2 C1 Mg2 Mg2 31.3(2) . 2_565
Mg1 C1 Mg2 Mg2 -161.02(7) . 2_565
O1 Mg1 Mg2 C9 -81.09(10) 2_665 .
O1 Mg1 Mg2 C9 98.91(10) . .
C1 Mg1 Mg2 C9 22.59(13) 2_665 .
C1 Mg1 Mg2 C9 -157.41(13) . .
C9 Mg1 Mg2 C9 180.0 2_665 .
Mg2 Mg1 Mg2 C9 -9(3) 2_665 .
O1 Mg1 Mg2 C17 176.09(10) 2_665 2_565
O1 Mg1 Mg2 C17 -3.91(10) . 2_565
C1 Mg1 Mg2 C17 -80.22(13) 2_665 2_565
C1 Mg1 Mg2 C17 99.78(13) . 2_565
C9 Mg1 Mg2 C17 -102.82(13) . 2_565
C9 Mg1 Mg2 C17 77.18(13) 2_665 2_565
Mg2 Mg1 Mg2 C17 -111(3) 2_665 2_565
O1 Mg1 Mg2 C1 76.32(10) 2_665 .
O1 Mg1 Mg2 C1 -103.68(10) . .
C1 Mg1 Mg2 C1 180.0 2_665 .
C9 Mg1 Mg2 C1 157.41(13) . .
C9 Mg1 Mg2 C1 -22.59(13) 2_665 .
Mg2 Mg1 Mg2 C1 149(3) 2_665 .
O1 Mg1 Mg2 C17 -9.09(16) 2_665 .
O1 Mg1 Mg2 C17 170.90(16) . .
C1 Mg1 Mg2 C17 94.59(18) 2_665 .
C1 Mg1 Mg2 C17 -85.41(18) . .
C9 Mg1 Mg2 C17 72.00(18) . .
C9 Mg1 Mg2 C17 -108.00(18) 2_665 .
Mg2 Mg1 Mg2 C17 63(3) 2_665 .
O1 Mg1 Mg2 C18 -4.64(9) 2_665 .
O1 Mg1 Mg2 C18 175.36(9) . .
C1 Mg1 Mg2 C18 99.04(12) 2_665 .
C1 Mg1 Mg2 C18 -80.96(12) . .
C9 Mg1 Mg2 C18 76.45(12) . .
C9 Mg1 Mg2 C18 -103.55(12) 2_665 .
Mg2 Mg1 Mg2 C18 68(3) 2_665 .
O1 Mg1 Mg2 C2 70.51(8) 2_665 .
O1 Mg1 Mg2 C2 -109.49(8) . .
C1 Mg1 Mg2 C2 174.19(10) 2_665 .
C1 Mg1 Mg2 C2 -5.81(10) . .
C9 Mg1 Mg2 C2 151.60(11) . .
C9 Mg1 Mg2 C2 -28.40(11) 2_665 .
Mg2 Mg1 Mg2 C2 143(3) 2_665 .
O1 Mg1 Mg2 Mg2 -176.0(2) 2_665 2_565
O1 Mg1 Mg2 Mg2 4.0(2) . 2_565
C1 Mg1 Mg2 Mg2 -72.4(2) 2_665 2_565
C1 Mg1 Mg2 Mg2 107.6(2) . 2_565
C9 Mg1 Mg2 Mg2 -94.9(2) . 2_565
C9 Mg1 Mg2 Mg2 85.1(2) 2_665 2_565
Mg2 Mg1 Mg2 Mg2 -103(3) 2_665 2_565
Mg2 C1 C2 C3 147(3) . .
Mg1 C1 C2 C3 39(3) . .
Mg1 C1 C2 Mg2 -108.0(10) . .
C9 Mg2 C2 C1 35.7(2) . .
C17 Mg2 C2 C1 -106.07(19) 2_565 .
C17 Mg2 C2 C1 159.79(19) . .
C18 Mg2 C2 C1 134.29(19) . .
Mg1 Mg2 C2 C1 9.47(17) . .
Mg2 Mg2 C2 C1 -156.83(18) 2_565 .
C9 Mg2 C2 C3 -140.1(2) . .
C17 Mg2 C2 C3 78.2(2) 2_565 .
C1 Mg2 C2 C3 -175.8(3) . .
C17 Mg2 C2 C3 -16.0(2) . .
C18 Mg2 C2 C3 -41.5(2) . .
Mg1 Mg2 C2 C3 -166.3(2) . .
Mg2 Mg2 C2 C3 27.4(2) 2_565 .
C1 C2 C3 C8 180(100) . .
Mg2 C2 C3 C8 -36.0(4) . .
C1 C2 C3 C4 -2(3) . .
Mg2 C2 C3 C4 142.0(2) . .
C8 C3 C4 C5 0.2(4) . .
C2 C3 C4 C5 -177.8(3) . .
C3 C4 C5 C6 0.3(5) . .
C4 C5 C6 C7 -0.7(5) . .
C5 C6 C7 C8 0.5(4) . .
C6 C7 C8 C3 0.1(4) . .
C4 C3 C8 C7 -0.4(4) . .
C2 C3 C8 C7 177.6(2) . .
C17 Mg2 C9 C10 -59.3(5) 2_565 .
C1 Mg2 C9 C10 176.5(4) . .
C17 Mg2 C9 C10 44.3(5) . .
C18 Mg2 C9 C10 69.8(4) . .
C2 Mg2 C9 C10 161.0(4) . .
Mg1 Mg2 C9 C10 -166.8(5) . .
Mg2 Mg2 C9 C10 -4.3(5) 2_565 .
C17 Mg2 C9 Mg1 107.48(10) 2_565 .
C1 Mg2 C9 Mg1 -16.70(9) . .
C17 Mg2 C9 Mg1 -148.89(9) . .
C18 Mg2 C9 Mg1 -123.40(8) . .
C2 Mg2 C9 Mg1 -32.28(12) . .
Mg2 Mg2 C9 Mg1 162.46(6) 2_565 .
O1 Mg1 C9 C10 -83.0(3) 2_665 .
O1 Mg1 C9 C10 97.0(3) . .
C1 Mg1 C9 C10 7.5(3) 2_665 .
C1 Mg1 C9 C10 -172.5(3) . .
C9 Mg1 C9 C10 -101(35) 2_665 .
Mg2 Mg1 C9 C10 -8.5(3) 2_665 .
Mg2 Mg1 C9 C10 171.5(3) . .
O1 Mg1 C9 Mg2 105.50(8) 2_665 .
O1 Mg1 C9 Mg2 -74.50(8) . .
C1 Mg1 C9 Mg2 -163.99(9) 2_665 .
C1 Mg1 C9 Mg2 16.01(9) . .
C9 Mg1 C9 Mg2 87(35) 2_665 .
Mg2 Mg1 C9 Mg2 180.0 2_665 .
Mg2 C9 C10 C11 102(4) . .
Mg1 C9 C10 C11 -61(4) . .
C9 C10 C11 C12 44(4) . .
C9 C10 C11 C16 -134(4) . .
C16 C11 C12 C13 0.5(4) . .
C10 C11 C12 C13 -177.8(3) . .
C11 C12 C13 C14 0.4(4) . .
C12 C13 C14 C15 -1.0(5) . .
C13 C14 C15 C16 0.6(4) . .
C14 C15 C16 C11 0.3(4) . .
C12 C11 C16 C15 -0.8(4) . .
C10 C11 C16 C15 177.5(2) . .
C9 Mg2 C17 C18 63.9(2) . .
C17 Mg2 C17 C18 -176.5(2) 2_565 .
C1 Mg2 C17 C18 -54.4(2) . .
C2 Mg2 C17 C18 -65.3(2) . .
Mg1 Mg2 C17 C18 8.0(3) . .
Mg2 Mg2 C17 C18 -176.5(2) 2_565 .
C9 Mg2 C17 Mg2 -119.58(11) . 2_565
C17 Mg2 C17 Mg2 0.0 2_565 2_565
C1 Mg2 C17 Mg2 122.15(12) . 2_565
C18 Mg2 C17 Mg2 176.5(2) . 2_565
C2 Mg2 C17 Mg2 111.25(10) . 2_565
Mg1 Mg2 C17 Mg2 -175.46(10) . 2_565
Mg2 C17 C18 C19 88(6) 2_565 .
Mg2 C17 C18 C19 154(5) . .
Mg2 C17 C18 Mg2 -66(4) 2_565 .
C9 Mg2 C18 C17 -123.5(2) . .
C17 Mg2 C18 C17 4.0(3) 2_565 .
C1 Mg2 C18 C17 135.5(2) . .
C2 Mg2 C18 C17 115.8(2) . .
Mg1 Mg2 C18 C17 -175.31(17) . .
Mg2 Mg2 C18 C17 2.51(18) 2_565 .
C9 Mg2 C18 C19 58.4(2) . .
C17 Mg2 C18 C19 -174.2(2) 2_565 .
C1 Mg2 C18 C19 -42.6(2) . .
C17 Mg2 C18 C19 -178.1(4) . .
C2 Mg2 C18 C19 -62.4(2) . .
Mg1 Mg2 C18 C19 6.6(3) . .
Mg2 Mg2 C18 C19 -175.6(2) 2_565 .
C17 C18 C19 C24 120(5) . .
Mg2 C18 C19 C24 -86.8(3) . .
C17 C18 C19 C20 -59(5) . .
Mg2 C18 C19 C20 94.0(3) . .
C24 C19 C20 C21 0.3(4) . .
C18 C19 C20 C21 179.5(3) . .
C19 C20 C21 C22 -0.8(5) . .
C20 C21 C22 C23 0.0(6) . .
C21 C22 C23 C24 1.3(6) . .
C20 C19 C24 C23 1.0(5) . .
C18 C19 C24 C23 -178.2(3) . .
C22 C23 C24 C19 -1.8(6) . .
C28 O1 C25 C26 27.2(3) . .
Mg1 O1 C25 C26 -171.00(18) . .
O1 C25 C26 C27 -14.1(4) . .
C25 C26 C27 C28 -3.9(4) . .
C25 O1 C28 C27 -29.9(3) . .
Mg1 O1 C28 C27 168.7(2) . .
C26 C27 C28 O1 20.4(4) . .
