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#$Date: 2022-09-24 00:55:49 +0300 (Sat, 24 Sep 2022) $
#$Revision: 278132 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/07/7130766.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_7130766
loop_
_publ_author_name
'Kumar, Rohit'
'Pahar, Sanjukta'
'Chatterjee, Joy'
'Dash, Soumya Ranjan'
'Gonnade, Rajesh G.'
'Vanka, Kumar'
'Sen, Sakya Singha'
_publ_section_title
;
 Luminescent magnesium complexes with intra- and inter-ligand charge
 transfer
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04142A
_journal_year                    2022
_chemical_formula_moiety         'C26 H30 Mg N4 O'
_chemical_formula_sum            'C26 H30 Mg N4 O'
_chemical_formula_weight         438.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-07-12 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.752(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1371(8)
_cell_length_b                   16.8002(17)
_cell_length_c                   8.3053(8)
_cell_measurement_reflns_used    9464
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.42
_cell_volume                     1138.44(19)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1075
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            57854
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.104
_diffrn_reflns_theta_min         2.496
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.0926
_exptl_absorpt_correction_T_min  0.0663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 1392 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         4503
_refine_ls_number_restraints     369
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0824
_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)+(0.0371P)²+2.2251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1662
_reflns_Friedel_coverage         0.976
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                3863
_reflns_number_total             4503
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04142a2.cif
_cod_data_source_block           Py2Mga
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7130766
_shelx_shelxl_version_number     2014/7
_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   0.966
_shelx_estimated_absorpt_t_max   0.988
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, 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
N1 N 0.2659(18) 0.7455(11) 0.2698(19) 0.020(3) Uani 0.5 1 d . U P A 1
N2 N 0.451(2) 0.8686(12) 0.473(2) 0.017(2) Uani 0.5 1 d . U P A 1
C1 C 0.1912(19) 0.6837(10) 0.168(2) 0.028(4) Uani 0.5 1 d . U P A 1
H1 H 0.2444 0.6334 0.1993 0.034 Uiso 0.5 1 calc R U P A 1
C2 C 0.038(2) 0.6880(10) 0.018(2) 0.034(3) Uani 0.5 1 d . U P A 1
H2 H -0.0140 0.6419 -0.0506 0.040 Uiso 0.5 1 calc R U P A 1
C3 C -0.0371(18) 0.7643(9) -0.029(2) 0.036(4) Uani 0.5 1 d . U P A 1
H3 H -0.1394 0.7700 -0.1329 0.043 Uiso 0.5 1 calc R U P A 1
C4 C 0.0345(18) 0.8280(9) 0.072(2) 0.030(3) Uani 0.5 1 d . U P A 1
H4 H -0.0184 0.8783 0.0418 0.036 Uiso 0.5 1 calc R U P A 1
C5 C 0.1931(19) 0.8203(10) 0.227(2) 0.022(4) Uani 0.5 1 d . U P A 1
C6 C 0.286(2) 0.8852(12) 0.339(3) 0.019(4) Uani 0.5 1 d . U P A 1
C7 C 0.236(2) 0.9641(11) 0.349(3) 0.024(4) Uani 0.5 1 d . U P A 1
C8 C 0.384(2) 0.9964(10) 0.492(2) 0.022(4) Uani 0.5 1 d D U P A 1
H8 H 0.3983 1.0500 0.5323 0.027 Uiso 0.5 1 calc R U P A 1
C9 C 0.501(2) 0.9386(12) 0.559(3) 0.023(2) Uani 0.5 1 d D U P A 1
C10 C 0.076(2) 1.0036(11) 0.240(3) 0.046(5) Uani 0.5 1 d . U P A 1
H10A H 0.0774 1.0282 0.1332 0.070 Uiso 0.5 1 calc R U P A 1
H10B H 0.0574 1.0446 0.3122 0.070 Uiso 0.5 1 calc R U P A 1
H10C H -0.0117 0.9639 0.2013 0.070 Uiso 0.5 1 calc R U P A 1
C11 C 0.663(2) 0.9473(12) 0.695(2) 0.032(5) Uani 0.5 1 d . U P A 1
H11A H 0.7175 0.8953 0.7212 0.048 Uiso 0.5 1 calc R U P A 1
H11B H 0.6615 0.9685 0.8039 0.048 Uiso 0.5 1 calc R U P A 1
H11C H 0.7222 0.9841 0.6534 0.048 Uiso 0.5 1 calc R U P A 1
N1' N 0.285(2) 0.7457(12) 0.226(2) 0.027(4) Uani 0.5 1 d . U P A 2
N2' N 0.419(2) 0.8720(12) 0.434(2) 0.017(2) Uani 0.5 1 d . U P A 2
C1' C 0.2280(19) 0.6799(9) 0.117(2) 0.028(3) Uani 0.5 1 d . U P A 2
H1' H 0.2863 0.6312 0.1555 0.033 Uiso 0.5 1 calc R U P A 2
C2' C 0.0935(17) 0.6816(8) -0.0414(19) 0.024(3) Uani 0.5 1 d . U P A 2
H2' H 0.0540 0.6350 -0.1129 0.029 Uiso 0.5 1 calc R U P A 2
C3' C 0.0108(19) 0.7566(10) -0.099(2) 0.034(3) Uani 0.5 1 d . U P A 2
H3' H -0.0855 0.7601 -0.2110 0.041 Uiso 0.5 1 calc R U P A 2
C4' C 0.0705(17) 0.8229(9) 0.006(2) 0.027(3) Uani 0.5 1 d . U P A 2
H4' H 0.0179 0.8729 -0.0340 0.033 Uiso 0.5 1 calc R U P A 2
C5' C 0.2083(19) 0.8166(10) 0.171(2) 0.024(4) Uani 0.5 1 d . U P A 2
C6' C 0.277(2) 0.8806(13) 0.288(3) 0.025(5) Uani 0.5 1 d . U P A 2
C7' C 0.230(2) 0.9616(12) 0.284(3) 0.034(5) Uani 0.5 1 d . U P A 2
C8' C 0.337(2) 0.9960(11) 0.442(3) 0.024(4) Uani 0.5 1 d . U P A 2
H8' H 0.3288 1.0475 0.4838 0.028 Uiso 0.5 1 calc R U P A 2
C9' C 0.461(2) 0.9411(13) 0.528(3) 0.023(2) Uani 0.5 1 d . U P A 2
C10' C 0.077(2) 1.0022(10) 0.144(2) 0.036(4) Uani 0.5 1 d . U P A 2
H10D H 0.0843 1.0077 0.0309 0.054 Uiso 0.5 1 calc R U P A 2
H10E H 0.0663 1.0551 0.1882 0.054 Uiso 0.5 1 calc R U P A 2
H10F H -0.0197 0.9701 0.1241 0.054 Uiso 0.5 1 calc R U P A 2
C11' C 0.622(2) 0.9519(10) 0.715(2) 0.025(4) Uani 0.5 1 d . U P A 2
H11D H 0.6784 0.9007 0.7521 0.037 Uiso 0.5 1 calc R U P A 2
H11E H 0.5917 0.9711 0.8069 0.037 Uiso 0.5 1 calc R U P A 2
H11F H 0.6947 0.9906 0.6989 0.037 Uiso 0.5 1 calc R U P A 2
Mg1 Mg 0.4955(3) 0.75027(14) 0.4927(3) 0.0224(5) Uani 1 1 d . . . . .
N3 N 0.7304(17) 0.7530(9) 0.5034(18) 0.019(3) Uani 0.5 1 d . U P A 1
N4 N 0.556(6) 0.630(3) 0.534(6) 0.021(2) Uani 0.3 1 d D U P A 1
C12 C 0.812(2) 0.8149(10) 0.482(2) 0.018(4) Uani 0.4 1 d . U P A 1
H12 H 0.7653 0.8662 0.4745 0.021 Uiso 0.4 1 calc R U P A 1
C13 C 0.9542(17) 0.8110(8) 0.471(2) 0.031(3) Uani 0.55 1 d . U P A 1
H13 H 1.0012 0.8565 0.4450 0.037 Uiso 0.55 1 calc R U P A 1
C14 C 1.0293(17) 0.7364(8) 0.501(2) 0.036(3) Uani 0.55 1 d . U P A 1
H14 H 1.1296 0.7304 0.4939 0.044 Uiso 0.55 1 calc R U P A 1
C15 C 0.9598(19) 0.6719(9) 0.540(2) 0.022(3) Uani 0.45 1 d . U P A 1
H15 H 1.0181 0.6230 0.5752 0.026 Uiso 0.45 1 calc R U P A 1
C16 C 0.8023(19) 0.6779(9) 0.529(2) 0.023(4) Uani 0.5 1 d . U P A 1
C17 C 0.710(2) 0.6149(13) 0.556(3) 0.025(5) Uani 0.5 1 d . U P A 1
C18 C 0.757(3) 0.5342(15) 0.626(4) 0.038(6) Uani 0.4 1 d . U P A 1
C19 C 0.610(3) 0.5039(18) 0.618(4) 0.031(8) Uani 0.4 1 d D U P A 1
H19 H 0.5966 0.4524 0.6569 0.037 Uiso 0.4 1 calc R U P A 1
C20 C 0.486(3) 0.5610(18) 0.545(5) 0.030(2) Uani 0.4 1 d D U P A 1
C21 C 0.919(2) 0.4958(11) 0.671(3) 0.040(4) Uani 0.45 1 d . U P A 1
H21A H 0.9083 0.4378 0.6747 0.060 Uiso 0.45 1 calc R U P A 1
H21B H 1.0010 0.5146 0.7892 0.060 Uiso 0.45 1 calc R U P A 1
H21C H 0.9543 0.5097 0.5792 0.060 Uiso 0.45 1 calc R U P A 1
C22 C 0.3167(19) 0.5532(9) 0.524(2) 0.025(4) Uani 0.5 1 d D U P A 1
H22A H 0.2595 0.6042 0.4841 0.037 Uiso 0.5 1 calc R U P A 1
H22B H 0.3205 0.5380 0.6393 0.037 Uiso 0.5 1 calc R U P A 1
H22C H 0.2581 0.5122 0.4333 0.037 Uiso 0.5 1 calc R U P A 1
N3' N 0.7063(18) 0.7542(10) 0.438(2) 0.024(3) Uani 0.5 1 d . U P A 2
N4' N 0.556(2) 0.6293(11) 0.505(2) 0.021(2) Uani 0.7 1 d . U P A 2
C12' C 0.7708(18) 0.8206(8) 0.398(2) 0.037(3) Uani 0.6 1 d . U P A 2
H12' H 0.7228 0.8710 0.3963 0.045 Uiso 0.6 1 calc R U P A 2
C13' C 0.9011(19) 0.8169(9) 0.361(2) 0.025(3) Uani 0.45 1 d . U P A 2
H13' H 0.9372 0.8626 0.3224 0.030 Uiso 0.45 1 calc R U P A 2
C14' C 0.981(2) 0.7434(11) 0.383(2) 0.031(3) Uani 0.45 1 d . U P A 2
H14' H 1.0739 0.7395 0.3602 0.037 Uiso 0.45 1 calc R U P A 2
C15' C 0.9247(17) 0.6752(9) 0.438(2) 0.031(3) Uani 0.55 1 d . U P A 2
H15' H 0.9809 0.6258 0.4598 0.037 Uiso 0.55 1 calc R U P A 2
C16' C 0.782(2) 0.6843(10) 0.459(2) 0.024(4) Uani 0.5 1 d . U P A 2
C17' C 0.709(2) 0.6176(12) 0.505(2) 0.017(4) Uani 0.5 1 d . U P A 2
C18' C 0.7545(16) 0.5368(8) 0.5572(19) 0.024(3) Uani 0.6 1 d . U P A 2
C19' C 0.636(2) 0.5032(10) 0.589(2) 0.019(4) Uani 0.6 1 d . U P A 2
H19' H 0.6333 0.4493 0.6219 0.023 Uiso 0.6 1 calc R U P A 2
C20' C 0.520(2) 0.5587(12) 0.566(3) 0.030(2) Uani 0.6 1 d . U P A 2
C21' C 0.9084(19) 0.4941(9) 0.566(2) 0.035(3) Uani 0.55 1 d . U P A 2
H21D H 0.9028 0.4373 0.5897 0.052 Uiso 0.55 1 calc R U P A 2
H21E H 1.0069 0.5172 0.6636 0.052 Uiso 0.55 1 calc R U P A 2
H21F H 0.9126 0.5007 0.4512 0.052 Uiso 0.55 1 calc R U P A 2
C22' C 0.3682(19) 0.5499(9) 0.585(2) 0.025(4) Uani 0.5 1 d . U P A 2
H22D H 0.3199 0.6025 0.5803 0.037 Uiso 0.5 1 calc R U P A 2
H22E H 0.3934 0.5246 0.7011 0.037 Uiso 0.5 1 calc R U P A 2
H22F H 0.2903 0.5167 0.4869 0.037 Uiso 0.5 1 calc R U P A 2
O1 O 0.4957(6) 0.7499(3) 0.7429(7) 0.0341(11) Uani 1 1 d . . . . .
C23 C 0.400(4) 0.7966(18) 0.817(4) 0.027(8) Uani 0.35 1 d . U P B 1
H23A H 0.3043 0.7666 0.8113 0.032 Uiso 0.35 1 calc R U P B 1
H23B H 0.3635 0.8488 0.7566 0.032 Uiso 0.35 1 calc R U P B 1
C24 C 0.5418(18) 0.8052(8) 1.018(2) 0.028(3) Uani 0.5 1 d D U P B 1
H24A H 0.6227 0.8461 1.0256 0.033 Uiso 0.5 1 calc R U P B 1
H24B H 0.4964 0.8194 1.1025 0.033 Uiso 0.5 1 calc R U P B 1
C25 C 0.6182(19) 0.7235(8) 1.0588(19) 0.029(3) Uani 0.5 1 d D U P B 1
H25A H 0.5572 0.6867 1.1000 0.035 Uiso 0.5 1 calc R U P B 1
H25B H 0.7345 0.7254 1.1500 0.035 Uiso 0.5 1 calc R U P B 1
C26 C 0.600(7) 0.701(3) 0.875(5) 0.037(15) Uani 0.2 1 d D U P B 1
H26A H 0.7094 0.7029 0.8762 0.045 Uiso 0.2 1 calc R U P B 1
H26B H 0.5598 0.6454 0.8471 0.045 Uiso 0.2 1 calc R U P B 1
C23' C 0.431(2) 0.8118(10) 0.814(2) 0.034(5) Uani 0.65 1 d . U P B 2
H23C H 0.5157 0.8528 0.8750 0.040 Uiso 0.65 1 calc R U P B 2
H23D H 0.3359 0.8377 0.7141 0.040 Uiso 0.65 1 calc R U P B 2
C24' C 0.381(2) 0.7785(9) 0.938(2) 0.034(4) Uani 0.5 1 d . U P B 2
H24C H 0.2599 0.7755 0.8855 0.041 Uiso 0.5 1 calc R U P B 2
H24D H 0.4226 0.8104 1.0505 0.041 Uiso 0.5 1 calc R U P B 2
C25' C 0.458(2) 0.6944(10) 0.976(3) 0.042(4) Uani 0.5 1 d . U P B 2
H25C H 0.5200 0.6853 1.1076 0.051 Uiso 0.5 1 calc R U P B 2
H25D H 0.3711 0.6533 0.9246 0.051 Uiso 0.5 1 calc R U P B 2
C26' C 0.5657(16) 0.6909(7) 0.8916(16) 0.037(3) Uani 0.8 1 d . U P B 2
H26C H 0.5662 0.6369 0.8441 0.044 Uiso 0.8 1 calc R U P B 2
H26D H 0.6792 0.7054 0.9782 0.044 Uiso 0.8 1 calc R U P B 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'
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
_geom_angle_publ_flag
C1 N1 C5 119.9(14) . . ?
C1 N1 Mg1 128.6(13) . . ?
C5 N1 Mg1 111.5(12) . . ?
C9 N2 C6 103.3(16) . . ?
C9 N2 Mg1 144.0(13) . . ?
C6 N2 Mg1 110.8(13) . . ?
N1 C1 C2 123.6(16) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 117.1(15) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 H2 121.5 . . ?
C4 C3 C2 120.8(14) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.9(14) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C6 116.4(14) . . ?
N1 C5 C4 118.6(14) . . ?
C6 C5 C4 124.9(15) . . ?
C7 C6 C5 129.5(17) . . ?
C7 C6 N2 112.7(17) . . ?
C5 C6 N2 117.6(16) . . ?
C7 C6 Mg1 151.7(13) . . ?
C5 C6 Mg1 76.7(10) . . ?
N2 C6 Mg1 41.2(10) . . ?
C6 C7 C8 101.1(14) . . ?
C6 C7 C10 129.4(17) . . ?
C8 C7 C10 129.5(16) . . ?
C9 C8 C7 109.9(16) . . ?
C9 C8 H8 125.1 . . ?
C7 C8 H8 125.1 . . ?
N2 C9 C8 112.9(16) . . ?
N2 C9 C11 120.0(17) . . ?
C8 C9 C11 126.9(19) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5' N1' C1' 120.0(15) . . ?
C5' N1' Mg1 113.5(12) . . ?
C1' N1' Mg1 126.6(13) . . ?
C6' N2' C9' 109.9(18) . . ?
C6' N2' Mg1 113.4(15) . . ?
C9' N2' Mg1 135.0(13) . . ?
C2' C1' N1' 122.6(15) . . ?
C2' C1' H1' 118.7 . . ?
N1' C1' H1' 118.7 . . ?
C1' C2' C3' 117.5(13) . . ?
C1' C2' H2' 121.2 . . ?
C3' C2' H2' 121.2 . . ?
C4' C3' C2' 120.1(14) . . ?
C4' C3' H3' 119.9 . . ?
C2' C3' H3' 119.9 . . ?
C3' C4' C5' 119.5(15) . . ?
C3' C4' H4' 120.3 . . ?
C5' C4' H4' 120.3 . . ?
N1' C5' C4' 120.3(16) . . ?
N1' C5' C6' 116.1(16) . . ?
C4' C5' C6' 123.6(16) . . ?
N2' C6' C5' 120.2(19) . . ?
N2' C6' C7' 106.6(19) . . ?
C5' C6' C7' 133.2(18) . . ?
C8' C7' C6' 107.8(17) . . ?
C8' C7' C10' 124.0(17) . . ?
C6' C7' C10' 127.7(17) . . ?
C7' C8' C9' 106.4(17) . . ?
C7' C8' H8' 126.8 . . ?
C9' C8' H8' 126.8 . . ?
N2' C9' C8' 108.6(17) . . ?
N2' C9' C11' 123.7(16) . . ?
C8' C9' C11' 127.6(18) . . ?
C7' C10' H10D 109.5 . . ?
C7' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C7' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C9' C11' H11D 109.5 . . ?
C9' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C9' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
N2 Mg1 N4 175.3(13) . . ?
N2 Mg1 O1 89.6(6) . . ?
N4 Mg1 O1 87.2(12) . . ?
N2 Mg1 N1 83.1(7) . . ?
N4 Mg1 N1 101.4(13) . . ?
O1 Mg1 N1 115.8(5) . . ?
O1 Mg1 N4' 93.8(5) . . ?
N2 Mg1 N3 98.4(7) . . ?
N4 Mg1 N3 79.8(14) . . ?
O1 Mg1 N3 114.6(4) . . ?
N1 Mg1 N3 129.6(6) . . ?
O1 Mg1 N2' 94.7(5) . . ?
N4' Mg1 N2' 170.8(6) . . ?
O1 Mg1 N3' 127.6(4) . . ?
N4' Mg1 N3' 78.4(7) . . ?
N2' Mg1 N3' 98.9(7) . . ?
O1 Mg1 N1' 128.2(5) . . ?
N4' Mg1 N1' 96.3(7) . . ?
N2' Mg1 N1' 75.8(7) . . ?
N3' Mg1 N1' 104.2(6) . . ?
N2 Mg1 C6 28.0(6) . . ?
N4 Mg1 C6 156.2(13) . . ?
O1 Mg1 C6 98.5(4) . . ?
N1 Mg1 C6 55.4(6) . . ?
N3 Mg1 C6 117.6(6) . . ?
C12 N3 C16 118.1(14) . . ?
C12 N3 Mg1 128.9(12) . . ?
C16 N3 Mg1 112.9(11) . . ?
C20 N4 C17 108(4) . . ?
C20 N4 Mg1 139(4) . . ?
C17 N4 Mg1 113(2) . . ?
N3 C12 C13 125.6(16) . . ?
N3 C12 H12 117.2 . . ?
C13 C12 H12 117.2 . . ?
C12 C13 C14 116.5(14) . . ?
C12 C13 H13 121.8 . . ?
C14 C13 H13 121.8 . . ?
C15 C14 C13 120.6(13) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.9(14) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
N3 C16 C15 118.4(14) . . ?
N3 C16 C17 114.9(15) . . ?
C15 C16 C17 126.5(15) . . ?
N4 C17 C16 119(2) . . ?
N4 C17 C18 110(2) . . ?
C16 C17 C18 131.1(19) . . ?
C19 C18 C17 102(2) . . ?
C19 C18 C21 132(2) . . ?
C17 C18 C21 126(2) . . ?
C20 C19 C18 110(3) . . ?
C20 C19 H19 125.1 . . ?
C18 C19 H19 125.1 . . ?
N4 C20 C19 108(3) . . ?
N4 C20 C22 125(3) . . ?
C19 C20 C22 126(2) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16' N3' C12' 119.8(14) . . ?
C16' N3' Mg1 113.7(11) . . ?
C12' N3' Mg1 126.4(12) . . ?
C20' N4' C17' 106.1(18) . . ?
C20' N4' Mg1 138.4(16) . . ?
C17' N4' Mg1 112.1(12) . . ?
C13' C12' N3' 122.1(14) . . ?
C13' C12' H12' 118.9 . . ?
N3' C12' H12' 118.9 . . ?
C12' C13' C14' 118.2(14) . . ?
C12' C13' H13' 120.9 . . ?
C14' C13' H13' 120.9 . . ?
C13' C14' C15' 120.5(14) . . ?
C13' C14' H14' 119.7 . . ?
C15' C14' H14' 119.7 . . ?
C16' C15' C14' 116.5(14) . . ?
C16' C15' H15' 121.7 . . ?
C14' C15' H15' 121.7 . . ?
N3' C16' C15' 122.4(15) . . ?
N3' C16' C17' 116.6(15) . . ?
C15' C16' C17' 121.0(15) . . ?
N4' C17' C18' 106.5(16) . . ?
N4' C17' C16' 117.8(16) . . ?
C18' C17' C16' 135.6(16) . . ?
C19' C18' C17' 107.9(13) . . ?
C19' C18' C21' 126.1(13) . . ?
C17' C18' C21' 126.0(13) . . ?
C18' C19' C20' 109.1(14) . . ?
C18' C19' H19' 125.4 . . ?
C20' C19' H19' 125.4 . . ?
C19' C20' N4' 110.1(18) . . ?
C19' C20' C22' 128.8(18) . . ?
N4' C20' C22' 120.9(17) . . ?
C18' C21' H21D 109.5 . . ?
C18' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C18' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C20' C22' H22D 109.5 . . ?
C20' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C20' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C23' O1 C26' 104.1(9) . . ?
C26 O1 C23 108.5(19) . . ?
C26 O1 Mg1 119.3(15) . . ?
C23' O1 Mg1 126.1(7) . . ?
C26' O1 Mg1 129.8(6) . . ?
C23 O1 Mg1 132.2(12) . . ?
O1 C23 C24 97.3(17) . . ?
O1 C23 H23A 112.3 . . ?
C24 C23 H23A 112.3 . . ?
O1 C23 H23B 112.3 . . ?
C24 C23 H23B 112.3 . . ?
H23A C23 H23B 109.9 . . ?
C25 C24 C23 103.2(15) . . ?
C25 C24 H24A 111.1 . . ?
C23 C24 H24A 111.1 . . ?
C25 C24 H24B 111.1 . . ?
C23 C24 H24B 111.1 . . ?
H24A C24 H24B 109.1 . . ?
C24 C25 C26 100(2) . . ?
C24 C25 H25A 111.8 . . ?
C26 C25 H25A 111.8 . . ?
C24 C25 H25B 111.8 . . ?
C26 C25 H25B 111.8 . . ?
H25A C25 H25B 109.5 . . ?
O1 C26 C25 112(3) . . ?
O1 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
O1 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C24' C23' O1 109.8(13) . . ?
C24' C23' H23C 109.7 . . ?
O1 C23' H23C 109.7 . . ?
C24' C23' H23D 109.7 . . ?
O1 C23' H23D 109.7 . . ?
H23C C23' H23D 108.2 . . ?
C23' C24' C25' 104.1(14) . . ?
C23' C24' H24C 110.9 . . ?
C25' C24' H24C 110.9 . . ?
C23' C24' H24D 110.9 . . ?
C25' C24' H24D 110.9 . . ?
H24C C24' H24D 109.0 . . ?
C26' C25' C24' 106.6(14) . . ?
C26' C25' H25C 110.4 . . ?
C24' C25' H25C 110.4 . . ?
C26' C25' H25D 110.4 . . ?
C24' C25' H25D 110.4 . . ?
H25C C25' H25D 108.6 . . ?
C25' C26' O1 104.0(11) . . ?
C25' C26' H26C 110.9 . . ?
O1 C26' H26C 110.9 . . ?
C25' C26' H26D 110.9 . . ?
O1 C26' H26D 110.9 . . ?
H26C C26' H26D 109.0 . . ?
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
N1 C1 1.32(2) . ?
N1 C5 1.39(2) . ?
N1 Mg1 2.083(14) . ?
N2 C9 1.34(3) . ?
N2 C6 1.44(2) . ?
N2 Mg1 2.02(2) . ?
C1 C2 1.40(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.42(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.33(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.45(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.44(3) . ?
C6 C7 1.42(3) . ?
C6 Mg1 2.867(19) . ?
C7 C8 1.44(2) . ?
C7 C10 1.49(2) . ?
C8 C9 1.36(2) . ?
C8 H8 0.9500 . ?
C9 C11 1.41(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N1' C5' 1.35(3) . ?
N1' C1' 1.38(2) . ?
N1' Mg1 2.186(16) . ?
N2' C6' 1.32(2) . ?
N2' C9' 1.36(3) . ?
N2' Mg1 2.14(2) . ?
C1' C2' 1.34(2) . ?
C1' H1' 0.9500 . ?
C2' C3' 1.44(2) . ?
C2' H2' 0.9500 . ?
C3' C4' 1.37(2) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.39(2) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.40(3) . ?
C6' C7' 1.42(3) . ?
C7' C8' 1.36(3) . ?
C7' C10' 1.52(2) . ?
C8' C9' 1.38(2) . ?
C8' H8' 0.9500 . ?
C9' C11' 1.59(2) . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
Mg1 N4 2.07(5) . ?
Mg1 O1 2.078(5) . ?
Mg1 N4' 2.10(2) . ?
Mg1 N3 2.107(14) . ?
Mg1 N3' 2.171(15) . ?
N3 C12 1.34(2) . ?
N3 C16 1.39(2) . ?
N4 C20 1.35(3) . ?
N4 C17 1.36(6) . ?
C12 C13 1.35(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.40(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.37(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.40(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.43(3) . ?
C17 C18 1.46(3) . ?
C18 C19 1.42(4) . ?
C18 C21 1.50(3) . ?
C19 C20 1.39(3) . ?
C19 H19 0.9500 . ?
C20 C22 1.48(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N3' C16' 1.33(2) . ?
N3' C12' 1.37(2) . ?
N4' C20' 1.39(2) . ?
N4' C17' 1.41(3) . ?
C12' C13' 1.36(2) . ?
C12' H12' 0.9500 . ?
C13' C14' 1.40(2) . ?
C13' H13' 0.9500 . ?
C14' C15' 1.41(2) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.40(2) . ?
C15' H15' 0.9500 . ?
C16' C17' 1.44(3) . ?
C17' C18' 1.43(2) . ?
C18' C19' 1.35(2) . ?
C18' C21' 1.550(19) . ?
C19' C20' 1.36(2) . ?
C19' H19' 0.9500 . ?
C20' C22' 1.48(2) . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
O1 C26 1.36(5) . ?
O1 C23' 1.449(17) . ?
O1 C26' 1.486(13) . ?
O1 C23 1.50(3) . ?
C23 C24 1.60(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.507(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.51(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C23' C24' 1.42(2) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' C25' 1.55(2) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' C26' 1.45(2) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26' H26C 0.9900 . ?
C26' H26D 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -1(3) . . . . ?
Mg1 N1 C1 C2 -178.1(13) . . . . ?
N1 C1 C2 C3 2(3) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C2 C3 C4 C5 2(3) . . . . ?
C1 N1 C5 C6 -176.8(16) . . . . ?
Mg1 N1 C5 C6 1(2) . . . . ?
C1 N1 C5 C4 1(3) . . . . ?
Mg1 N1 C5 C4 178.1(12) . . . . ?
C3 C4 C5 N1 -1(2) . . . . ?
C3 C4 C5 C6 175.9(17) . . . . ?
N1 C5 C6 C7 -168.3(19) . . . . ?
C4 C5 C6 C7 15(3) . . . . ?
N1 C5 C6 N2 5(3) . . . . ?
C4 C5 C6 N2 -171.8(17) . . . . ?
N1 C5 C6 Mg1 -0.6(14) . . . . ?
C4 C5 C6 Mg1 -177.7(17) . . . . ?
C9 N2 C6 C7 -2(2) . . . . ?
Mg1 N2 C6 C7 165.9(14) . . . . ?
C9 N2 C6 C5 -176.9(19) . . . . ?
Mg1 N2 C6 C5 -9(2) . . . . ?
C9 N2 C6 Mg1 -168(2) . . . . ?
C5 C6 C7 C8 177(2) . . . . ?
N2 C6 C7 C8 3(2) . . . . ?
Mg1 C6 C7 C8 23(3) . . . . ?
C5 C6 C7 C10 -4(3) . . . . ?
N2 C6 C7 C10 -178.3(19) . . . . ?
Mg1 C6 C7 C10 -159(2) . . . . ?
C6 C7 C8 C9 -3(2) . . . . ?
C10 C7 C8 C9 178(2) . . . . ?
C6 N2 C9 C8 0(3) . . . . ?
Mg1 N2 C9 C8 -161(2) . . . . ?
C6 N2 C9 C11 -176(2) . . . . ?
Mg1 N2 C9 C11 23(4) . . . . ?
C7 C8 C9 N2 2(3) . . . . ?
C7 C8 C9 C11 178(2) . . . . ?
C5' N1' C1' C2' -3(3) . . . . ?
Mg1 N1' C1' C2' 176.8(12) . . . . ?
N1' C1' C2' C3' 2(2) . . . . ?
C1' C2' C3' C4' 0(2) . . . . ?
C2' C3' C4' C5' -2(2) . . . . ?
C1' N1' C5' C4' 1(3) . . . . ?
Mg1 N1' C5' C4' -178.6(13) . . . . ?
C1' N1' C5' C6' -178.4(16) . . . . ?
Mg1 N1' C5' C6' 2(2) . . . . ?
C3' C4' C5' N1' 1(3) . . . . ?
C3' C4' C5' C6' -179.5(17) . . . . ?
C9' N2' C6' C5' -179.0(19) . . . . ?
Mg1 N2' C6' C5' -12(3) . . . . ?
C9' N2' C6' C7' 3(3) . . . . ?
Mg1 N2' C6' C7' 170.6(14) . . . . ?
N1' C5' C6' N2' 6(3) . . . . ?
C4' C5' C6' N2' -172.8(19) . . . . ?
N1' C5' C6' C7' -176(2) . . . . ?
C4' C5' C6' C7' 4(4) . . . . ?
N2' C6' C7' C8' -7(2) . . . . ?
C5' C6' C7' C8' 175(2) . . . . ?
N2' C6' C7' C10' -179(2) . . . . ?
C5' C6' C7' C10' 3(4) . . . . ?
C6' C7' C8' C9' 8(2) . . . . ?
C10' C7' C8' C9' -179.0(19) . . . . ?
C6' N2' C9' C8' 2(3) . . . . ?
Mg1 N2' C9' C8' -161.5(17) . . . . ?
C6' N2' C9' C11' 179(2) . . . . ?
Mg1 N2' C9' C11' 15(4) . . . . ?
C7' C8' C9' N2' -7(2) . . . . ?
C7' C8' C9' C11' 177(2) . . . . ?
C16 N3 C12 C13 5(3) . . . . ?
Mg1 N3 C12 C13 -172.3(13) . . . . ?
N3 C12 C13 C14 -6(3) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
C13 C14 C15 C16 8(2) . . . . ?
C12 N3 C16 C15 3(2) . . . . ?
Mg1 N3 C16 C15 -179.3(12) . . . . ?
C12 N3 C16 C17 178.3(15) . . . . ?
Mg1 N3 C16 C17 -4.3(19) . . . . ?
C14 C15 C16 N3 -9(2) . . . . ?
C14 C15 C16 C17 176.3(17) . . . . ?
C20 N4 C17 C16 173(3) . . . . ?
Mg1 N4 C17 C16 -7(4) . . . . ?
C20 N4 C17 C18 -14(4) . . . . ?
Mg1 N4 C17 C18 167(2) . . . . ?
N3 C16 C17 N4 7(3) . . . . ?
C15 C16 C17 N4 -178(3) . . . . ?
N3 C16 C17 C18 -164(2) . . . . ?
C15 C16 C17 C18 11(4) . . . . ?
N4 C17 C18 C19 7(3) . . . . ?
C16 C17 C18 C19 179(2) . . . . ?
N4 C17 C18 C21 -179(3) . . . . ?
C16 C17 C18 C21 -7(4) . . . . ?
C17 C18 C19 C20 2(3) . . . . ?
C21 C18 C19 C20 -172(3) . . . . ?
C17 N4 C20 C19 15(4) . . . . ?
Mg1 N4 C20 C19 -166(4) . . . . ?
C17 N4 C20 C22 -179(3) . . . . ?
Mg1 N4 C20 C22 0(7) . . . . ?
C18 C19 C20 N4 -10(4) . . . . ?
C18 C19 C20 C22 -176(3) . . . . ?
C16' N3' C12' C13' 7(3) . . . . ?
Mg1 N3' C12' C13' -178.4(12) . . . . ?
N3' C12' C13' C14' -6(2) . . . . ?
C12' C13' C14' C15' 1(3) . . . . ?
C13' C14' C15' C16' 4(2) . . . . ?
C12' N3' C16' C15' -1(3) . . . . ?
Mg1 N3' C16' C15' -176.9(13) . . . . ?
C12' N3' C16' C17' 178.4(15) . . . . ?
Mg1 N3' C16' C17' 3(2) . . . . ?
C14' C15' C16' N3' -4(3) . . . . ?
C14' C15' C16' C17' 176.6(16) . . . . ?
C20' N4' C17' C18' 3(2) . . . . ?
Mg1 N4' C17' C18' 166.2(10) . . . . ?
C20' N4' C17' C16' -175.7(16) . . . . ?
Mg1 N4' C17' C16' -13(2) . . . . ?
N3' C16' C17' N4' 6(2) . . . . ?
C15' C16' C17' N4' -173.7(16) . . . . ?
N3' C16' C17' C18' -171.9(18) . . . . ?
C15' C16' C17' C18' 8(3) . . . . ?
N4' C17' C18' C19' -0.6(19) . . . . ?
C16' C17' C18' C19' 177.9(19) . . . . ?
N4' C17' C18' C21' 176.4(14) . . . . ?
C16' C17' C18' C21' -5(3) . . . . ?
C17' C18' C19' C20' -2(2) . . . . ?
C21' C18' C19' C20' -179.2(16) . . . . ?
C18' C19' C20' N4' 4(2) . . . . ?
C18' C19' C20' C22' 180(2) . . . . ?
C17' N4' C20' C19' -5(2) . . . . ?
Mg1 N4' C20' C19' -160.7(16) . . . . ?
C17' N4' C20' C22' 179.5(18) . . . . ?
Mg1 N4' C20' C22' 23(3) . . . . ?
C26 O1 C23 C24 35(3) . . . . ?
Mg1 O1 C23 C24 -144.2(10) . . . . ?
O1 C23 C24 C25 -42.6(19) . . . . ?
C23 C24 C25 C26 35(3) . . . . ?
C23 O1 C26 C25 -15(4) . . . . ?
Mg1 O1 C26 C25 164(2) . . . . ?
C24 C25 C26 O1 -14(4) . . . . ?
C26' O1 C23' C24' -29.9(17) . . . . ?
Mg1 O1 C23' C24' 152.6(10) . . . . ?
O1 C23' C24' C25' 13.4(19) . . . . ?
C23' C24' C25' C26' 8.6(18) . . . . ?
C24' C25' C26' O1 -26.1(15) . . . . ?
C23' O1 C26' C25' 34.0(14) . . . . ?
Mg1 O1 C26' C25' -148.5(9) . . . . ?
