#------------------------------------------------------------------------------
#$Date: 2017-08-30 06:13:31 +0300 (Wed, 30 Aug 2017) $
#$Revision: 199999 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/40/7044044.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_7044044
loop_
_publ_author_name
'Nifant'ev, Ilya E.'
'Shlyahtin, Andrei V.'
'Bagrov, Vladimir V.'
'Minyaev, Mikhail M.'
'Churakov, Andrei'
'Karchevsky, Stanislav G.'
'Birin, Kirill P.'
'Ivchenko, Pavel V.'
_publ_section_title
;
 Mono-BHT heteroleptic magnesium complexes: synthesis, molecular structure
 and catalytic behavior in the ring-opening polymerization of cyclic
 esters
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02469J
_journal_year                    2017
_chemical_formula_moiety         'C42 H70 Mg2 N2 O6, 3(C4 H8 O)'
_chemical_formula_sum            'C54 H94 Mg2 N2 O9'
_chemical_formula_weight         963.93
_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
_audit_update_record
;
2017-04-22 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.1687(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.5726(12)
_cell_length_b                   15.9574(8)
_cell_length_c                   16.2479(8)
_cell_measurement_reflns_used    7577
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.888
_cell_measurement_theta_min      2.299
_cell_volume                     5660.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27031
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_correction_T_min  0.9631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         6804
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1057P)²+4.9642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1837
_reflns_number_gt                5256
_reflns_number_total             6804
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c7dt02469j2.cif
_cod_data_source_block           z_CCDC1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7044044
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
Mg1 Mg 0.22128(3) 0.20165(4) 0.54921(4) 0.02347(16) Uani 1 1 d .
N1 N 0.29503(8) 0.52833(10) 0.57233(10) 0.0305(3) Uani 1 1 d .
O1 O 0.19876(6) 0.21916(8) 0.64526(9) 0.0311(3) Uani 1 1 d .
O2 O 0.19657(6) 0.28206(8) 0.45209(8) 0.0260(3) Uani 1 1 d .
O3 O 0.29252(6) 0.41566(8) 0.48966(9) 0.0301(3) Uani 1 1 d .
C1 C 0.17848(8) 0.24039(10) 0.70810(11) 0.0250(4) Uani 1 1 d .
C2 C 0.21541(9) 0.28997(11) 0.78204(12) 0.0262(4) Uani 1 1 d .
C3 C 0.19161(10) 0.31205(11) 0.84600(13) 0.0311(4) Uani 1 1 d .
H3 H 0.2161 0.3454 0.8949 0.037 Uiso 1 1 calc R
C4 C 0.13429(10) 0.28758(12) 0.84129(13) 0.0335(4) Uani 1 1 d .
C5 C 0.09924(9) 0.23822(12) 0.76973(13) 0.0303(4) Uani 1 1 d .
H5 H 0.0597 0.2210 0.7658 0.036 Uiso 1 1 calc R
C6 C 0.11971(8) 0.21287(11) 0.70325(12) 0.0257(4) Uani 1 1 d .
C7 C 0.28008(9) 0.31774(12) 0.79238(12) 0.0301(4) Uani 1 1 d .
C8 C 0.07916(9) 0.15662(12) 0.62678(12) 0.0295(4) Uani 1 1 d .
C9 C 0.11054(12) 0.31339(16) 0.91207(17) 0.0500(6) Uani 1 1 d .
H9A H 0.1452 0.3240 0.9680 0.075 Uiso 1 1 calc R
H9B H 0.0851 0.2684 0.9209 0.075 Uiso 1 1 calc R
H9C H 0.0860 0.3645 0.8932 0.075 Uiso 1 1 calc R
C11 C 0.31238(11) 0.36859(15) 0.87819(14) 0.0429(5) Uani 1 1 d .
H11A H 0.2896 0.4205 0.8759 0.064 Uiso 1 1 calc R
H11B H 0.3542 0.3822 0.8835 0.064 Uiso 1 1 calc R
H11C H 0.3139 0.3353 0.9297 0.064 Uiso 1 1 calc R
C12 C 0.27741(10) 0.37505(13) 0.71465(14) 0.0381(5) Uani 1 1 d .
H12A H 0.2573 0.3453 0.6583 0.057 Uiso 1 1 calc R
H12B H 0.3191 0.3906 0.7211 0.057 Uiso 1 1 calc R
H12C H 0.2541 0.4258 0.7151 0.057 Uiso 1 1 calc R
C13 C 0.32051(10) 0.24097(14) 0.79747(15) 0.0381(5) Uani 1 1 d .
H13A H 0.3006 0.2052 0.7455 0.057 Uiso 1 1 calc R
H13B H 0.3263 0.2093 0.8517 0.057 Uiso 1 1 calc R
H13C H 0.3604 0.2594 0.7985 0.057 Uiso 1 1 calc R
C14 C 0.06197(12) 0.20376(16) 0.53787(14) 0.0451(5) Uani 1 1 d .
H14A H 0.0394 0.2549 0.5396 0.068 Uiso 1 1 calc R
H14B H 0.0362 0.1678 0.4893 0.068 Uiso 1 1 calc R
H14C H 0.0993 0.2186 0.5282 0.068 Uiso 1 1 calc R
C15 C 0.11229(10) 0.07398(12) 0.62553(15) 0.0362(4) Uani 1 1 d .
H15A H 0.1521 0.0861 0.6220 0.054 Uiso 1 1 calc R
H15B H 0.0874 0.0407 0.5738 0.054 Uiso 1 1 calc R
H15C H 0.1185 0.0424 0.6800 0.054 Uiso 1 1 calc R
C16 C 0.01872(9) 0.13262(14) 0.63574(14) 0.0386(5) Uani 1 1 d .
H16A H -0.0051 0.1834 0.6339 0.058 Uiso 1 1 calc R
H16B H 0.0275 0.1037 0.6924 0.058 Uiso 1 1 calc R
H16C H -0.0048 0.0955 0.5867 0.058 Uiso 1 1 calc R
C21 C 0.14515(9) 0.33281(12) 0.40940(13) 0.0323(4) Uani 1 1 d .
H21A H 0.1196 0.3343 0.4457 0.039 Uiso 1 1 calc R
H21B H 0.1204 0.3076 0.3512 0.039 Uiso 1 1 calc R
C22 C 0.16204(9) 0.42198(12) 0.39474(13) 0.0331(4) Uani 1 1 d .
H22A H 0.1242 0.4523 0.3586 0.040 Uiso 1 1 calc R
H22B H 0.1887 0.4200 0.3601 0.040 Uiso 1 1 calc R
C23 C 0.19504(9) 0.47178(13) 0.48044(14) 0.0353(4) Uani 1 1 d .
H23A H 0.1816 0.5309 0.4697 0.042 Uiso 1 1 calc R
H23B H 0.1818 0.4498 0.5273 0.042 Uiso 1 1 calc R
C24 C 0.26402(9) 0.46983(10) 0.51502(12) 0.0262(4) Uani 1 1 d .
C25 C 0.36163(10) 0.53064(15) 0.60308(16) 0.0429(5) Uani 1 1 d .
H25A H 0.3745 0.5077 0.5569 0.064 Uiso 1 1 calc R
H25B H 0.3794 0.4970 0.6573 0.064 Uiso 1 1 calc R
H25C H 0.3758 0.5887 0.6157 0.064 Uiso 1 1 calc R
C26 C 0.26686(11) 0.59112(13) 0.61053(15) 0.0410(5) Uani 1 1 d .
H26A H 0.2276 0.5699 0.6095 0.061 Uiso 1 1 calc R
H26B H 0.2600 0.6429 0.5756 0.061 Uiso 1 1 calc R
H26C H 0.2941 0.6027 0.6720 0.061 Uiso 1 1 calc R
O4 O 0.09867(16) 0.5227(2) 0.5893(3) 0.1127(10) Uani 1 1 d U
C41 C 0.0592(2) 0.5777(3) 0.6003(4) 0.1107(14) Uani 1 1 d U
H41A H 0.0335 0.6017 0.5420 0.133 Uiso 1 1 calc R
H41B H 0.0822 0.6240 0.6390 0.133 Uiso 1 1 calc R
C42 C 0.0199(2) 0.5382(4) 0.6400(3) 0.1186(16) Uani 1 1 d U
H42A H -0.0223 0.5321 0.5957 0.142 Uiso 1 1 calc R
H42B H 0.0189 0.5718 0.6906 0.142 Uiso 1 1 calc R
C43 C 0.04872(18) 0.4528(3) 0.6712(3) 0.0911(11) Uani 1 1 d U
H43A H 0.0605 0.4461 0.7362 0.109 Uiso 1 1 calc R
H43B H 0.0205 0.4069 0.6401 0.109 Uiso 1 1 calc R
C44 C 0.1024(2) 0.4548(3) 0.6474(3) 0.0898(11) Uani 1 1 d U
H44A H 0.1398 0.4606 0.7019 0.108 Uiso 1 1 calc R
H44B H 0.1053 0.4015 0.6181 0.108 Uiso 1 1 calc R
O5 O 0.5000 0.4507(2) 0.7500 0.0811(10) Uani 1 2 d S
C51 C 0.5127(2) 0.3997(2) 0.6883(2) 0.0879(12) Uani 1 1 d .
H51A H 0.5559 0.4068 0.6949 0.106 Uiso 1 1 calc R
H51B H 0.4860 0.4157 0.6270 0.106 Uiso 1 1 calc R
C52 C 0.5012(2) 0.3118(2) 0.7054(2) 0.0917(12) Uani 1 1 d .
H52A H 0.4619 0.2919 0.6605 0.110 Uiso 1 1 calc R
H52B H 0.5346 0.2750 0.7038 0.110 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'
N N 0.0061 0.0033 '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 O2 119.44(6) . .
O1 Mg1 O2 126.00(6) . 7_556
O2 Mg1 O2 84.17(6) . 7_556
O1 Mg1 O3 110.49(6) . 7_556
O2 Mg1 O3 113.93(6) . 7_556
O2 Mg1 O3 99.63(6) 7_556 7_556
O1 Mg1 Mg1 136.67(6) . 7_556
O2 Mg1 Mg1 42.31(4) . 7_556
O2 Mg1 Mg1 41.86(4) 7_556 7_556
O3 Mg1 Mg1 112.66(5) 7_556 7_556
C24 N1 C25 119.71(16) . .
C24 N1 C26 124.16(18) . .
C25 N1 C26 116.10(17) . .
C1 O1 Mg1 172.38(13) . .
C21 O2 Mg1 136.04(11) . .
C21 O2 Mg1 126.14(11) . 7_556
Mg1 O2 Mg1 95.83(6) . 7_556
C24 O3 Mg1 135.86(12) . 7_556
O1 C1 C6 120.28(16) . .
O1 C1 C2 120.49(16) . .
C6 C1 C2 119.22(15) . .
C3 C2 C1 118.45(17) . .
C3 C2 C7 120.39(17) . .
C1 C2 C7 121.15(15) . .
C4 C3 C2 123.08(18) . .
C4 C3 H3 118.5 . .
C2 C3 H3 118.5 . .
C3 C4 C5 117.85(17) . .
C3 C4 C9 121.05(19) . .
C5 C4 C9 121.10(19) . .
C4 C5 C6 122.74(18) . .
C4 C5 H5 118.6 . .
C6 C5 H5 118.6 . .
C5 C6 C1 118.62(17) . .
C5 C6 C8 120.15(16) . .
C1 C6 C8 121.23(15) . .
C2 C7 C13 110.26(15) . .
C2 C7 C12 110.47(16) . .
C13 C7 C12 110.52(16) . .
C2 C7 C11 112.45(16) . .
C13 C7 C11 106.64(18) . .
C12 C7 C11 106.39(16) . .
C16 C8 C15 106.37(16) . .
C16 C8 C6 112.65(15) . .
C15 C8 C6 110.33(16) . .
C16 C8 C14 106.59(17) . .
C15 C8 C14 111.21(17) . .
C6 C8 C14 109.62(16) . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C11 H11A 109.5 . .
C7 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C7 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C7 C12 H12A 109.5 . .
C7 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C7 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C7 C13 H13A 109.5 . .
C7 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C7 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C8 C14 H14A 109.5 . .
C8 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C8 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C8 C15 H15A 109.5 . .
C8 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C8 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C8 C16 H16A 109.5 . .
C8 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C8 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O2 C21 C22 112.89(15) . .
O2 C21 H21A 109.0 . .
C22 C21 H21A 109.0 . .
O2 C21 H21B 109.0 . .
C22 C21 H21B 109.0 . .
H21A C21 H21B 107.8 . .
C21 C22 C23 114.54(17) . .
C21 C22 H22A 108.6 . .
C23 C22 H22A 108.6 . .
C21 C22 H22B 108.6 . .
C23 C22 H22B 108.6 . .
H22A C22 H22B 107.6 . .
C24 C23 C22 115.69(16) . .
C24 C23 H23A 108.4 . .
C22 C23 H23A 108.4 . .
C24 C23 H23B 108.4 . .
C22 C23 H23B 108.4 . .
H23A C23 H23B 107.4 . .
O3 C24 N1 119.56(17) . .
O3 C24 C23 121.83(16) . .
N1 C24 C23 118.60(16) . .
N1 C25 H25A 109.5 . .
N1 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N1 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N1 C26 H26A 109.5 . .
N1 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N1 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C41 O4 C44 106.4(3) . .
O4 C41 C42 111.5(4) . .
O4 C41 H41A 109.3 . .
C42 C41 H41A 109.3 . .
O4 C41 H41B 109.3 . .
C42 C41 H41B 109.3 . .
H41A C41 H41B 108.0 . .
C41 C42 C43 104.9(3) . .
C41 C42 H42A 110.8 . .
C43 C42 H42A 110.8 . .
C41 C42 H42B 110.8 . .
C43 C42 H42B 110.8 . .
H42A C42 H42B 108.8 . .
C44 C43 C42 102.4(4) . .
C44 C43 H43A 111.3 . .
C42 C43 H43A 111.3 . .
C44 C43 H43B 111.3 . .
C42 C43 H43B 111.3 . .
H43A C43 H43B 109.2 . .
O4 C44 C43 110.6(3) . .
O4 C44 H44A 109.5 . .
C43 C44 H44A 109.5 . .
O4 C44 H44B 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 108.1 . .
C51 O5 C51 109.4(4) 2_656 .
O5 C51 C52 108.2(3) . .
O5 C51 H51A 110.1 . .
C52 C51 H51A 110.1 . .
O5 C51 H51B 110.1 . .
C52 C51 H51B 110.1 . .
H51A C51 H51B 108.4 . .
C52 C52 C51 105.3(2) 2_656 .
C52 C52 H52A 110.7 2_656 .
C51 C52 H52A 110.7 . .
C52 C52 H52B 110.7 2_656 .
C51 C52 H52B 110.7 . .
H52A C52 H52B 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.8494(13) .
Mg1 O2 1.9448(13) .
Mg1 O2 1.9617(13) 7_556
Mg1 O3 1.9630(14) 7_556
Mg1 Mg1 2.8993(11) 7_556
N1 C24 1.326(2) .
N1 C25 1.457(3) .
N1 C26 1.463(2) .
O1 C1 1.324(2) .
O2 C21 1.404(2) .
O2 Mg1 1.9618(13) 7_556
O3 C24 1.256(2) .
O3 Mg1 1.9630(14) 7_556
C1 C6 1.427(2) .
C1 C2 1.428(3) .
C2 C3 1.400(2) .
C2 C7 1.535(3) .
C3 C4 1.381(3) .
C3 H3 0.9500 .
C4 C5 1.389(3) .
C4 C9 1.514(3) .
C5 C6 1.399(2) .
C5 H5 0.9500 .
C6 C8 1.538(3) .
C7 C13 1.535(3) .
C7 C12 1.541(3) .
C7 C11 1.543(3) .
C8 C16 1.534(3) .
C8 C15 1.537(3) .
C8 C14 1.541(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C21 C22 1.520(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.536(3) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.507(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
O4 C41 1.340(5) .
O4 C44 1.419(5) .
C41 C42 1.454(7) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.521(6) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.457(5) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
O5 C51 1.408(4) 2_656
O5 C51 1.408(4) .
C51 C52 1.475(5) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C52 1.470(6) 2_656
C52 H52A 0.9900 .
C52 H52B 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 O2 C21 -35.34(19) . .
O2 Mg1 O2 C21 -163.71(19) 7_556 .
O3 Mg1 O2 C21 98.31(17) 7_556 .
Mg1 Mg1 O2 C21 -163.71(19) 7_556 .
O1 Mg1 O2 Mg1 128.38(7) . 7_556
O2 Mg1 O2 Mg1 0.0 7_556 7_556
O3 Mg1 O2 Mg1 -97.97(7) 7_556 7_556
O1 C1 C2 C3 178.92(16) . .
C6 C1 C2 C3 -2.0(2) . .
O1 C1 C2 C7 -1.9(3) . .
C6 C1 C2 C7 177.22(16) . .
C1 C2 C3 C4 0.5(3) . .
C7 C2 C3 C4 -178.69(18) . .
C2 C3 C4 C5 0.5(3) . .
C2 C3 C4 C9 -179.8(2) . .
C3 C4 C5 C6 0.0(3) . .
C9 C4 C5 C6 -179.8(2) . .
C4 C5 C6 C1 -1.4(3) . .
C4 C5 C6 C8 178.70(18) . .
O1 C1 C6 C5 -178.48(16) . .
C2 C1 C6 C5 2.4(3) . .
O1 C1 C6 C8 1.4(3) . .
C2 C1 C6 C8 -177.71(16) . .
C3 C2 C7 C13 119.65(19) . .
C1 C2 C7 C13 -59.5(2) . .
C3 C2 C7 C12 -117.90(19) . .
C1 C2 C7 C12 62.9(2) . .
C3 C2 C7 C11 0.8(2) . .
C1 C2 C7 C11 -178.40(17) . .
C5 C6 C8 C16 -1.6(2) . .
C1 C6 C8 C16 178.53(17) . .
C5 C6 C8 C15 -120.29(18) . .
C1 C6 C8 C15 59.8(2) . .
C5 C6 C8 C14 116.9(2) . .
C1 C6 C8 C14 -63.0(2) . .
Mg1 O2 C21 C22 134.56(15) . .
Mg1 O2 C21 C22 -25.2(2) 7_556 .
O2 C21 C22 C23 -64.7(2) . .
C21 C22 C23 C24 93.6(2) . .
Mg1 O3 C24 N1 149.78(14) 7_556 .
Mg1 O3 C24 C23 -31.7(3) 7_556 .
C25 N1 C24 O3 1.9(3) . .
C26 N1 C24 O3 -176.01(17) . .
C25 N1 C24 C23 -176.65(18) . .
C26 N1 C24 C23 5.5(3) . .
C22 C23 C24 O3 -17.1(3) . .
C22 C23 C24 N1 161.37(17) . .
C44 O4 C41 C42 -20.0(6) . .
O4 C41 C42 C43 11.6(6) . .
C41 C42 C43 C44 1.4(5) . .
C41 O4 C44 C43 21.0(5) . .
C42 C43 C44 O4 -13.3(5) . .
C51 O5 C51 C52 6.2(2) 2_656 .
O5 C51 C52 C52 -16.0(6) . 2_656
