#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/15/1551559.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_1551559
loop_
_publ_author_name
'SAWADA, Takuya'
'AKASHI, Haruo'
_publ_section_title
;
 Synthesis and Crystal Structure of
 Bis-tetrahydrofuranate-{(5,10,15,20-(tetrakispentafluorophenyl)porphyrinato)magnesium(II)}
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              9
_journal_paper_doi               10.2116/xraystruct.34.9
_journal_volume                  34
_journal_year                    2018
_chemical_formula_moiety         'C40 H28 F10 Mg0.5 N2 O'
_chemical_formula_sum            'C40 H28 F10 Mg0.5 N2 O'
_chemical_formula_weight         754.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.795(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   23.940(6)
_cell_length_b                   12.007(3)
_cell_length_c                   23.882(6)
_cell_measurement_reflns_used    9036
_cell_measurement_temperature    93
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      3.05
_cell_volume                     6864(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, ????)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23286
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         3.065
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3088.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0796P)²+9.8098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                4933
_reflns_number_total             6288
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            34_9_1.txt
_cod_data_source_block           140619b
_cod_database_code               1551559
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 0.5000 0.78220(10) 0.2500 0.0167(3) Uani 1 2 d S
F1 F 0.31356(7) 0.96020(13) 0.13573(7) 0.0307(4) Uani 1 1 d .
F2 F 0.21883(7) 0.94193(15) 0.07326(8) 0.0397(5) Uani 1 1 d .
F3 F 0.18221(7) 0.73845(17) 0.03915(7) 0.0395(5) Uani 1 1 d .
F4 F 0.24171(7) 0.55246(16) 0.06734(9) 0.0458(5) Uani 1 1 d .
F5 F 0.33725(7) 0.57025(14) 0.12678(8) 0.0353(4) Uani 1 1 d .
F6 F 0.39420(7) 0.98834(14) 0.42437(7) 0.0353(4) Uani 1 1 d .
F7 F 0.33494(8) 0.99970(15) 0.51903(7) 0.0399(5) Uani 1 1 d .
F8 F 0.29059(7) 0.81027(18) 0.56357(7) 0.0420(5) Uani 1 1 d .
F9 F 0.30996(8) 0.61078(17) 0.51487(8) 0.0467(5) Uani 1 1 d .
F10 F 0.37227(7) 0.59782(14) 0.42142(7) 0.0366(4) Uani 1 1 d .
O1 O 0.5000 0.9615(2) 0.2500 0.0258(6) Uani 1 2 d S
O2 O 0.5000 0.6030(2) 0.2500 0.0244(6) Uani 1 2 d S
N1 N 0.48320(9) 0.78299(18) 0.16457(9) 0.0176(5) Uani 1 1 d .
N2 N 0.41501(9) 0.78148(18) 0.26548(9) 0.0179(5) Uani 1 1 d .
C1 C 0.52201(11) 0.7829(2) 0.12283(11) 0.0186(6) Uani 1 1 d .
C2 C 0.49378(11) 0.7761(2) 0.06893(11) 0.0228(6) Uani 1 1 d .
H2 H 0.5109 0.7745 0.0333 0.027 Uiso 1 1 calc R
C3 C 0.43829(11) 0.7724(2) 0.07916(11) 0.0218(6) Uani 1 1 d .
H3 H 0.4090 0.7680 0.0520 0.026 Uiso 1 1 calc R
C4 C 0.43208(11) 0.7764(2) 0.13917(11) 0.0191(6) Uani 1 1 d .
C5 C 0.38082(11) 0.7750(2) 0.16771(11) 0.0184(5) Uani 1 1 d .
C6 C 0.37305(10) 0.7794(2) 0.22617(11) 0.0185(6) Uani 1 1 d .
C7 C 0.31974(11) 0.7832(2) 0.25369(11) 0.0211(6) Uani 1 1 d .
H7 H 0.2840 0.7824 0.2360 0.025 Uiso 1 1 calc R
C8 C 0.33031(11) 0.7880(2) 0.30931(11) 0.0214(6) Uani 1 1 d .
H8 H 0.3034 0.7918 0.3381 0.026 Uiso 1 1 calc R
C9 C 0.39027(11) 0.7862(2) 0.31669(11) 0.0180(5) Uani 1 1 d .
C10 C 0.41970(11) 0.7869(2) 0.36824(11) 0.0192(6) Uani 1 1 d .
C11 C 0.32884(10) 0.7657(2) 0.13232(10) 0.0177(5) Uani 1 1 d .
C12 C 0.29726(11) 0.8588(2) 0.11774(11) 0.0209(6) Uani 1 1 d .
C13 C 0.24889(11) 0.8508(3) 0.08594(11) 0.0262(6) Uani 1 1 d .
C14 C 0.23051(11) 0.7481(3) 0.06845(11) 0.0271(7) Uani 1 1 d .
C15 C 0.26037(12) 0.6531(3) 0.08261(12) 0.0282(7) Uani 1 1 d .
C16 C 0.30906(11) 0.6640(2) 0.11364(12) 0.0234(6) Uani 1 1 d .
C17 C 0.38491(10) 0.7927(2) 0.41968(11) 0.0196(6) Uani 1 1 d .
C18 C 0.37411(11) 0.8932(2) 0.44592(11) 0.0230(6) Uani 1 1 d .
C19 C 0.34305(12) 0.9010(3) 0.49406(11) 0.0269(6) Uani 1 1 d .
C20 C 0.32094(11) 0.8052(3) 0.51647(11) 0.0290(7) Uani 1 1 d .
C21 C 0.33063(12) 0.7033(3) 0.49207(12) 0.0307(7) Uani 1 1 d .
C22 C 0.36251(12) 0.6982(2) 0.44417(11) 0.0252(6) Uani 1 1 d .
C23 C 0.54902(12) 1.0282(2) 0.24772(15) 0.0324(7) Uani 1 1 d .
H23A H 0.5705 1.0102 0.2138 0.039 Uiso 1 1 calc R
H23B H 0.5731 1.0144 0.2810 0.039 Uiso 1 1 calc R
C24 C 0.53046(13) 1.1472(3) 0.24631(19) 0.0461(9) Uani 1 1 d .
H24A H 0.5490 1.1898 0.2768 0.055 Uiso 1 1 calc R
H24B H 0.5401 1.1817 0.2101 0.055 Uiso 1 1 calc R
C25 C 0.50066(14) 0.5356(2) 0.29940(12) 0.0323(7) Uani 1 1 d .
H25A H 0.4664 0.5481 0.3212 0.039 Uiso 1 1 calc R
H25B H 0.5334 0.5542 0.3233 0.039 Uiso 1 1 calc R
C26 C 0.50369(19) 0.4173(3) 0.28052(13) 0.0494(10) Uani 1 1 d .
H26A H 0.5403 0.3846 0.2910 0.059 Uiso 1 1 calc R
H26B H 0.4739 0.3727 0.2982 0.059 Uiso 1 1 calc R
C27 C 0.16602(12) 0.8621(3) 0.23561(14) 0.0337(7) Uani 1 1 d .
C28 C 0.17779(12) 0.8141(3) 0.28807(13) 0.0322(7) Uani 1 1 d .
H28 H 0.1813 0.8606 0.3201 0.039 Uiso 1 1 calc R
C29 C 0.18429(12) 0.7012(3) 0.29380(13) 0.0309(7) Uani 1 1 d .
H29 H 0.1922 0.6706 0.3297 0.037 Uiso 1 1 calc R
C30 C 0.17947(12) 0.6309(3) 0.24769(13) 0.0332(7) Uani 1 1 d .
H30 H 0.1852 0.5529 0.2516 0.040 Uiso 1 1 calc R
C31 C 0.16626(12) 0.6764(3) 0.19610(14) 0.0349(7) Uani 1 1 d .
H31 H 0.1617 0.6293 0.1644 0.042 Uiso 1 1 calc R
C32 C 0.15954(12) 0.7912(3) 0.19031(13) 0.0355(8) Uani 1 1 d .
H32 H 0.1503 0.8213 0.1546 0.043 Uiso 1 1 calc R
C33 C 0.16186(15) 0.9864(3) 0.22842(18) 0.0524(10) Uani 1 1 d .
H33A H 0.1248 1.0056 0.2133 0.063 Uiso 1 1 calc R
H33B H 0.1906 1.0117 0.2025 0.063 Uiso 1 1 calc R
H33C H 0.1674 1.0228 0.2648 0.063 Uiso 1 1 calc R
C34 C 0.51885(14) 1.2058(3) 0.41406(13) 0.0381(8) Uani 1 1 d .
C35 C 0.56072(14) 1.2859(3) 0.41196(13) 0.0414(9) Uani 1 1 d .
H35 H 0.5978 1.2642 0.4035 0.050 Uiso 1 1 calc R
C36 C 0.54872(15) 1.3978(3) 0.42215(14) 0.0440(9) Uani 1 1 d .
H36 H 0.5779 1.4513 0.4216 0.053 Uiso 1 1 calc R
C37 C 0.49526(15) 1.4313(3) 0.43290(13) 0.0399(8) Uani 1 1 d .
H37 H 0.4874 1.5075 0.4400 0.048 Uiso 1 1 calc R
C38 C 0.45292(14) 1.3533(3) 0.43339(12) 0.0346(7) Uani 1 1 d .
H38 H 0.4156 1.3763 0.4399 0.041 Uiso 1 1 calc R
C39 C 0.46446(14) 1.2420(3) 0.42446(13) 0.0343(7) Uani 1 1 d .
H39 H 0.4350 1.1891 0.4254 0.041 Uiso 1 1 calc R
C40 C 0.53167(18) 1.0838(3) 0.40801(18) 0.0597(11) Uani 1 1 d .
H40A H 0.5577 1.0607 0.4379 0.072 Uiso 1 1 calc R
H40B H 0.5487 1.0703 0.3715 0.072 Uiso 1 1 calc R
H40C H 0.4970 1.0407 0.4107 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mg Mg 0.0486 0.0363
;
International Tables for Crystallography
(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
N2 Mg1 N2 179.52(13) . 2_655
N2 Mg1 N1 90.11(8) . 2_655
N2 Mg1 N1 89.88(8) 2_655 2_655
N2 Mg1 N1 89.89(8) . .
N2 Mg1 N1 90.12(8) 2_655 .
N1 Mg1 N1 179.48(14) 2_655 .
N2 Mg1 O2 89.76(7) . .
N2 Mg1 O2 89.76(7) 2_655 .
N1 Mg1 O2 90.26(7) 2_655 .
N1 Mg1 O2 90.26(7) . .
N2 Mg1 O1 90.24(7) . .
N2 Mg1 O1 90.24(7) 2_655 .
N1 Mg1 O1 89.74(7) 2_655 .
N1 Mg1 O1 89.74(7) . .
O2 Mg1 O1 180.000(1) . .
C23 O1 C23 111.5(3) 2_655 .
C23 O1 Mg1 124.23(15) 2_655 .
C23 O1 Mg1 124.23(15) . .
C25 O2 C25 111.1(3) 2_655 .
C25 O2 Mg1 124.47(15) 2_655 .
C25 O2 Mg1 124.47(15) . .
C4 N1 C1 106.9(2) . .
C4 N1 Mg1 126.82(16) . .
C1 N1 Mg1 126.19(17) . .
C6 N2 C9 107.0(2) . .
C6 N2 Mg1 126.29(17) . .
C9 N2 Mg1 126.71(17) . .
N1 C1 C10 124.7(2) . 2_655
N1 C1 C2 109.5(2) . .
C10 C1 C2 125.8(2) 2_655 .
C3 C2 C1 106.8(2) . .
C3 C2 H2 126.6 . .
C1 C2 H2 126.6 . .
C2 C3 C4 107.0(2) . .
C2 C3 H3 126.5 . .
C4 C3 H3 126.5 . .
N1 C4 C5 124.6(2) . .
N1 C4 C3 109.9(2) . .
C5 C4 C3 125.5(2) . .
C6 C5 C4 127.2(2) . .
C6 C5 C11 116.1(2) . .
C4 C5 C11 116.7(2) . .
N2 C6 C5 125.1(2) . .
N2 C6 C7 109.4(2) . .
C5 C6 C7 125.5(2) . .
C8 C7 C6 107.1(2) . .
C8 C7 H7 126.4 . .
C6 C7 H7 126.4 . .
C7 C8 C9 107.0(2) . .
C7 C8 H8 126.5 . .
C9 C8 H8 126.5 . .
N2 C9 C10 124.3(2) . .
N2 C9 C8 109.5(2) . .
C10 C9 C8 126.2(2) . .
C1 C10 C9 127.8(2) 2_655 .
C1 C10 C17 116.0(2) 2_655 .
C9 C10 C17 116.1(2) . .
C16 C11 C12 116.5(2) . .
C16 C11 C5 121.7(2) . .
C12 C11 C5 121.7(2) . .
F1 C12 C13 118.4(2) . .
F1 C12 C11 119.5(2) . .
C13 C12 C11 122.1(3) . .
F2 C13 C14 119.7(3) . .
F2 C13 C12 120.8(3) . .
C14 C13 C12 119.5(3) . .
F3 C14 C13 120.3(3) . .
F3 C14 C15 119.4(3) . .
C13 C14 C15 120.2(3) . .
F4 C15 C16 120.6(3) . .
F4 C15 C14 120.5(3) . .
C16 C15 C14 118.8(3) . .
F5 C16 C15 117.6(2) . .
F5 C16 C11 119.7(2) . .
C15 C16 C11 122.7(3) . .
C18 C17 C22 116.5(2) . .
C18 C17 C10 121.5(2) . .
C22 C17 C10 122.1(2) . .
F6 C18 C19 117.5(2) . .
F6 C18 C17 119.8(2) . .
C19 C18 C17 122.8(3) . .
F7 C19 C20 120.4(2) . .
F7 C19 C18 120.8(3) . .
C20 C19 C18 118.8(3) . .
F8 C20 C21 119.3(3) . .
F8 C20 C19 120.1(3) . .
C21 C20 C19 120.6(3) . .
F9 C21 C20 120.1(3) . .
F9 C21 C22 120.7(3) . .
C20 C21 C22 119.2(3) . .
F10 C22 C21 118.4(3) . .
F10 C22 C17 119.5(2) . .
C21 C22 C17 122.1(3) . .
O1 C23 C24 107.0(2) . .
O1 C23 H23A 110.3 . .
C24 C23 H23A 110.3 . .
O1 C23 H23B 110.3 . .
C24 C23 H23B 110.3 . .
H23A C23 H23B 108.6 . .
C24 C24 C23 106.96(16) 2_655 .
C24 C24 H24A 110.3 2_655 .
C23 C24 H24A 110.3 . .
C24 C24 H24B 110.3 2_655 .
C23 C24 H24B 110.3 . .
H24A C24 H24B 108.6 . .
O2 C25 C26 106.8(2) . .
O2 C25 H25A 110.4 . .
C26 C25 H25A 110.4 . .
O2 C25 H25B 110.4 . .
C26 C25 H25B 110.4 . .
H25A C25 H25B 108.6 . .
C26 C26 C25 107.15(17) 2_655 .
C26 C26 H26A 110.3 2_655 .
C25 C26 H26A 110.3 . .
C26 C26 H26B 110.3 2_655 .
C25 C26 H26B 110.3 . .
H26A C26 H26B 108.5 . .
C32 C27 C28 117.7(3) . .
C32 C27 C33 121.0(3) . .
C28 C27 C33 121.4(3) . .
C29 C28 C27 121.1(3) . .
C29 C28 H28 119.5 . .
C27 C28 H28 119.5 . .
C28 C29 C30 120.9(3) . .
C28 C29 H29 119.6 . .
C30 C29 H29 119.6 . .
C31 C30 C29 118.8(3) . .
C31 C30 H30 120.6 . .
C29 C30 H30 120.6 . .
C30 C31 C32 120.3(3) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C27 C32 C31 121.3(3) . .
C27 C32 H32 119.4 . .
C31 C32 H32 119.4 . .
C27 C33 H33A 109.5 . .
C27 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C27 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 C39 117.8(3) . .
C35 C34 C40 121.5(3) . .
C39 C34 C40 120.7(3) . .
C34 C35 C36 120.6(3) . .
C34 C35 H35 119.7 . .
C36 C35 H35 119.7 . .
C37 C36 C35 120.7(3) . .
C37 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C36 C37 C38 119.4(3) . .
C36 C37 H37 120.3 . .
C38 C37 H37 120.3 . .
C37 C38 C39 120.4(3) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
C38 C39 C34 121.1(3) . .
C38 C39 H39 119.5 . .
C34 C39 H39 119.5 . .
C34 C40 H40A 109.5 . .
C34 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C34 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N2 2.073(2) .
Mg1 N2 2.073(2) 2_655
Mg1 N1 2.074(2) 2_655
Mg1 N1 2.074(2) .
Mg1 O2 2.151(3) .
Mg1 O1 2.153(3) .
F1 C12 1.347(3) .
F2 C13 1.341(3) .
F3 C14 1.348(3) .
F4 C15 1.337(3) .
F5 C16 1.347(3) .
F6 C18 1.344(3) .
F7 C19 1.342(3) .
F8 C20 1.349(3) .
F9 C21 1.336(3) .
F10 C22 1.343(3) .
O1 C23 1.422(3) 2_655
O1 C23 1.422(3) .
O2 C25 1.431(3) 2_655
O2 C25 1.431(3) .
N1 C4 1.360(3) .
N1 C1 1.372(3) .
N2 C6 1.366(3) .
N2 C9 1.367(3) .
C1 C10 1.410(4) 2_655
C1 C2 1.448(4) .
C2 C3 1.355(4) .
C2 H2 0.9500 .
C3 C4 1.444(4) .
C3 H3 0.9500 .
C4 C5 1.412(4) .
C5 C6 1.412(4) .
C5 C11 1.499(4) .
C6 C7 1.444(4) .
C7 C8 1.350(4) .
C7 H7 0.9500 .
C8 C9 1.444(4) .
C8 H8 0.9500 .
C9 C10 1.410(4) .
C10 C1 1.410(4) 2_655
C10 C17 1.495(4) .
C11 C16 1.382(4) .
C11 C12 1.391(4) .
C12 C13 1.379(4) .
C13 C14 1.373(4) .
C14 C15 1.386(4) .
C15 C16 1.379(4) .
C17 C18 1.386(4) .
C17 C22 1.388(4) .
C18 C19 1.381(4) .
C19 C20 1.377(4) .
C20 C21 1.376(4) .
C21 C22 1.385(4) .
C23 C24 1.497(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C24 1.471(6) 2_655
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.493(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C26 1.466(6) 2_655
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C32 1.384(5) .
C27 C28 1.404(4) .
C27 C33 1.506(5) .
C28 C29 1.371(4) .
C28 H28 0.9500 .
C29 C30 1.391(4) .
C29 H29 0.9500 .
C30 C31 1.381(5) .
C30 H30 0.9500 .
C31 C32 1.394(5) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.390(5) .
C34 C39 1.398(5) .
C34 C40 1.505(5) .
C35 C36 1.397(5) .
C35 H35 0.9500 .
C36 C37 1.369(5) .
C36 H36 0.9500 .
C37 C38 1.380(5) .
C37 H37 0.9500 .
C38 C39 1.382(5) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 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
N2 Mg1 O1 C23 -7.62(18) . 2_655
N2 Mg1 O1 C23 172.39(18) 2_655 2_655
N1 Mg1 O1 C23 -97.73(18) 2_655 2_655
N1 Mg1 O1 C23 82.27(18) . 2_655
O2 Mg1 O1 C23 -177(100) . 2_655
N2 Mg1 O1 C23 172.39(18) . .
N2 Mg1 O1 C23 -7.61(18) 2_655 .
N1 Mg1 O1 C23 82.27(18) 2_655 .
N1 Mg1 O1 C23 -97.73(18) . .
O2 Mg1 O1 C23 3(100) . .
N2 Mg1 O2 C25 100.30(18) . 2_655
N2 Mg1 O2 C25 -79.70(18) 2_655 2_655
N1 Mg1 O2 C25 -169.59(18) 2_655 2_655
N1 Mg1 O2 C25 10.41(18) . 2_655
O1 Mg1 O2 C25 -90(100) . 2_655
N2 Mg1 O2 C25 -79.70(18) . .
N2 Mg1 O2 C25 100.30(18) 2_655 .
N1 Mg1 O2 C25 10.42(18) 2_655 .
N1 Mg1 O2 C25 -169.58(18) . .
O1 Mg1 O2 C25 90(100) . .
N2 Mg1 N1 C4 -4.1(2) . .
N2 Mg1 N1 C4 175.4(2) 2_655 .
N1 Mg1 N1 C4 -94.4(2) 2_655 .
O2 Mg1 N1 C4 85.6(2) . .
O1 Mg1 N1 C4 -94.4(2) . .
N2 Mg1 N1 C1 -179.5(2) . .
N2 Mg1 N1 C1 0.0(2) 2_655 .
N1 Mg1 N1 C1 90.2(2) 2_655 .
O2 Mg1 N1 C1 -89.8(2) . .
O1 Mg1 N1 C1 90.2(2) . .
N2 Mg1 N2 C6 -89.23(16) 2_655 .
N1 Mg1 N2 C6 -179.2(2) 2_655 .
N1 Mg1 N2 C6 1.4(2) . .
O2 Mg1 N2 C6 -88.9(2) . .
O1 Mg1 N2 C6 91.1(2) . .
N2 Mg1 N2 C9 92.8(3) 2_655 .
N1 Mg1 N2 C9 2.9(2) 2_655 .
N1 Mg1 N2 C9 -176.6(2) . .
O2 Mg1 N2 C9 93.2(2) . .
O1 Mg1 N2 C9 -86.8(2) . .
C4 N1 C1 C10 -178.9(2) . 2_655
Mg1 N1 C1 C10 -2.7(4) . 2_655
C4 N1 C1 C2 0.1(3) . .
Mg1 N1 C1 C2 176.22(17) . .
N1 C1 C2 C3 0.1(3) . .
C10 C1 C2 C3 179.0(3) 2_655 .
C1 C2 C3 C4 -0.3(3) . .
C1 N1 C4 C5 -179.5(2) . .
Mg1 N1 C4 C5 4.3(4) . .
C1 N1 C4 C3 -0.2(3) . .
Mg1 N1 C4 C3 -176.36(18) . .
C2 C3 C4 N1 0.3(3) . .
C2 C3 C4 C5 179.6(3) . .
N1 C4 C5 C6 -0.4(4) . .
C3 C4 C5 C6 -179.6(3) . .
N1 C4 C5 C11 -179.1(2) . .
C3 C4 C5 C11 1.7(4) . .
C9 N2 C6 C5 179.7(2) . .
Mg1 N2 C6 C5 1.4(4) . .
C9 N2 C6 C7 0.1(3) . .
Mg1 N2 C6 C7 -178.20(17) . .
C4 C5 C6 N2 -2.7(4) . .
C11 C5 C6 N2 176.0(2) . .
C4 C5 C6 C7 176.9(3) . .
C11 C5 C6 C7 -4.4(4) . .
N2 C6 C7 C8 0.3(3) . .
C5 C6 C7 C8 -179.4(3) . .
C6 C7 C8 C9 -0.5(3) . .
C6 N2 C9 C10 178.4(2) . .
Mg1 N2 C9 C10 -3.3(4) . .
C6 N2 C9 C8 -0.4(3) . .
Mg1 N2 C9 C8 177.88(17) . .
C7 C8 C9 N2 0.6(3) . .
C7 C8 C9 C10 -178.2(3) . .
N2 C9 C10 C1 0.0(4) . 2_655
C8 C9 C10 C1 178.6(3) . 2_655
N2 C9 C10 C17 179.8(2) . .
C8 C9 C10 C17 -1.5(4) . .
C6 C5 C11 C16 -95.4(3) . .
C4 C5 C11 C16 83.5(3) . .
C6 C5 C11 C12 83.0(3) . .
C4 C5 C11 C12 -98.1(3) . .
C16 C11 C12 F1 178.5(2) . .
C5 C11 C12 F1 0.0(4) . .
C16 C11 C12 C13 -0.5(4) . .
C5 C11 C12 C13 -178.9(2) . .
F1 C12 C13 F2 0.0(4) . .
C11 C12 C13 F2 179.0(2) . .
F1 C12 C13 C14 -178.1(2) . .
C11 C12 C13 C14 0.8(4) . .
F2 C13 C14 F3 -0.7(4) . .
C12 C13 C14 F3 177.5(2) . .
F2 C13 C14 C15 -178.2(2) . .
C12 C13 C14 C15 -0.1(4) . .
F3 C14 C15 F4 0.2(4) . .
C13 C14 C15 F4 177.7(3) . .
F3 C14 C15 C16 -178.6(2) . .
C13 C14 C15 C16 -1.0(4) . .
F4 C15 C16 F5 1.3(4) . .
C14 C15 C16 F5 -180.0(2) . .
F4 C15 C16 C11 -177.3(3) . .
C14 C15 C16 C11 1.4(4) . .
C12 C11 C16 F5 -179.2(2) . .
C5 C11 C16 F5 -0.8(4) . .
C12 C11 C16 C15 -0.7(4) . .
C5 C11 C16 C15 177.8(3) . .
C1 C10 C17 C18 84.2(3) 2_655 .
C9 C10 C17 C18 -95.7(3) . .
C1 C10 C17 C22 -94.8(3) 2_655 .
C9 C10 C17 C22 85.3(3) . .
C22 C17 C18 F6 -179.6(2) . .
C10 C17 C18 F6 1.4(4) . .
C22 C17 C18 C19 0.3(4) . .
C10 C17 C18 C19 -178.7(3) . .
F6 C18 C19 F7 -2.0(4) . .
C17 C18 C19 F7 178.1(2) . .
F6 C18 C19 C20 178.7(2) . .
C17 C18 C19 C20 -1.2(4) . .
F7 C19 C20 F8 0.5(4) . .
C18 C19 C20 F8 179.8(2) . .
F7 C19 C20 C21 -177.9(2) . .
C18 C19 C20 C21 1.4(4) . .
F8 C20 C21 F9 0.2(4) . .
C19 C20 C21 F9 178.6(3) . .
F8 C20 C21 C22 -179.0(3) . .
C19 C20 C21 C22 -0.7(4) . .
F9 C21 C22 F10 -0.3(4) . .
C20 C21 C22 F10 179.0(3) . .
F9 C21 C22 C17 -179.5(3) . .
C20 C21 C22 C17 -0.3(4) . .
C18 C17 C22 F10 -178.8(2) . .
C10 C17 C22 F10 0.2(4) . .
C18 C17 C22 C21 0.5(4) . .
C10 C17 C22 C21 179.5(3) . .
C23 O1 C23 C24 -2.2(2) 2_655 .
Mg1 O1 C23 C24 177.8(2) . .
O1 C23 C24 C24 5.7(5) . 2_655
C25 O2 C25 C26 3.2(2) 2_655 .
Mg1 O2 C25 C26 -176.8(2) . .
O2 C25 C26 C26 -8.3(5) . 2_655
C32 C27 C28 C29 2.0(4) . .
C33 C27 C28 C29 -176.7(3) . .
C27 C28 C29 C30 0.1(4) . .
C28 C29 C30 C31 -2.0(4) . .
C29 C30 C31 C32 1.8(4) . .
C28 C27 C32 C31 -2.1(4) . .
C33 C27 C32 C31 176.6(3) . .
C30 C31 C32 C27 0.2(4) . .
C39 C34 C35 C36 2.4(5) . .
C40 C34 C35 C36 -174.8(3) . .
C34 C35 C36 C37 -1.8(5) . .
C35 C36 C37 C38 -0.3(5) . .
C36 C37 C38 C39 1.6(5) . .
C37 C38 C39 C34 -0.8(5) . .
C35 C34 C39 C38 -1.2(5) . .
C40 C34 C39 C38 176.1(3) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168302938
