#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/68/7036863.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_7036863
loop_
_publ_author_name
'Kottalanka, Ravi K.'
'Harinath, A.'
'Rej, Supriya'
'Panda, Tarun K.'
_publ_section_title
;
 Group 1 and group 2 metal complexes supported by a bidentate bulky
 iminopyrrolyl ligand: synthesis, structural diversity, and
 ε-caprolactone polymerization study.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19865
_journal_page_last               19879
_journal_paper_doi               10.1039/c5dt03222a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C56 H54 Mg N4 O2'
_chemical_formula_sum            'C56 H54 Mg N4 O2'
_chemical_formula_weight         839.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2015-08-13 deposited with the CCDC.
2015-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                108.752(11)
_cell_angle_beta                 92.798(9)
_cell_angle_gamma                106.729(12)
_cell_formula_units_Z            1
_cell_length_a                   9.9208(12)
_cell_length_b                   9.9609(15)
_cell_length_c                   12.4778(12)
_cell_measurement_reflns_used    3077
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.5992
_cell_measurement_theta_min      3.7889
_cell_volume                     1104.5(3)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7976
_diffrn_reflns_theta_full        70.59
_diffrn_reflns_theta_max         70.59
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0417
_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)+(0.0539P)²+0.1389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                3338
_reflns_number_total             4126
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5dt03222a2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7036858--7036866.cif.'
_cod_original_cell_volume        1104.5(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7036863
loop_
_symmetry_equiv_pos_as_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 0.0302(2) Uani 1 2 d S
O1 O 0.34534(12) 0.59288(13) -0.04687(10) 0.0308(3) Uani 1 1 d .
N2 N 0.36909(14) 0.24696(14) -0.15296(11) 0.0262(3) Uani 1 1 d .
C6 C 0.38645(17) 0.15955(17) -0.27150(13) 0.0270(3) Uani 1 1 d .
C13 C 0.53008(17) 0.13229(17) -0.25480(14) 0.0283(4) Uani 1 1 d .
C24 C 0.34269(18) 0.37809(18) -0.31490(14) 0.0310(4) Uani 1 1 d .
H24 H 0.3282 0.4165 -0.2395 0.037 Uiso 1 1 calc R
C1 C 0.30871(17) 0.41819(18) 0.18498(14) 0.0278(3) Uani 1 1 d .
H1 H 0.3517 0.5054 0.2476 0.033 Uiso 1 1 calc R
C3 C 0.16109(18) 0.19551(19) 0.07826(15) 0.0323(4) Uani 1 1 d .
H3 H 0.0876 0.1046 0.0521 0.039 Uiso 1 1 calc R
C21 C 0.38349(19) 0.26638(19) -0.53998(15) 0.0343(4) Uani 1 1 d .
H21 H 0.3974 0.2283 -0.6155 0.041 Uiso 1 1 calc R
C15 C 0.6675(2) 0.0165(2) -0.16866(15) 0.0364(4) Uani 1 1 d .
H15 H 0.6725 -0.0424 -0.1249 0.044 Uiso 1 1 calc R
C27 C 0.2289(2) 0.7276(2) -0.12529(17) 0.0404(4) Uani 1 1 d .
H27A H 0.2163 0.8146 -0.0688 0.048 Uiso 1 1 calc R
H27B H 0.2195 0.7366 -0.2002 0.048 Uiso 1 1 calc R
C23 C 0.32546(19) 0.45070(19) -0.39006(15) 0.0344(4) Uani 1 1 d .
H23 H 0.3000 0.5372 -0.3645 0.041 Uiso 1 1 calc R
C12 C 0.28890(19) -0.12597(18) -0.38416(14) 0.0305(4) Uani 1 1 d .
H12 H 0.3810 -0.1305 -0.3756 0.037 Uiso 1 1 calc R
C18 C 0.64904(18) 0.18826(19) -0.30105(15) 0.0327(4) Uani 1 1 d .
H18 H 0.6440 0.2457 -0.3460 0.039 Uiso 1 1 calc R
C5 C 0.27901(17) 0.17963(18) -0.10023(14) 0.0280(3) Uani 1 1 d .
H5 H 0.2218 0.0814 -0.1397 0.034 Uiso 1 1 calc R
C14 C 0.54273(19) 0.04643(19) -0.18772(14) 0.0322(4) Uani 1 1 d .
H14 H 0.4650 0.0085 -0.1551 0.039 Uiso 1 1 calc R
C8 C 0.12427(18) 0.01142(19) -0.34845(15) 0.0328(4) Uani 1 1 d .
H8 H 0.1055 0.1010 -0.3164 0.039 Uiso 1 1 calc R
C17 C 0.7759(2) 0.1598(2) -0.28122(16) 0.0388(4) Uani 1 1 d .
H17 H 0.8544 0.1985 -0.3128 0.047 Uiso 1 1 calc R
C19 C 0.38112(17) 0.24929(18) -0.35017(14) 0.0276(3) Uani 1 1 d .
C22 C 0.34584(18) 0.39549(19) -0.50301(15) 0.0335(4) Uani 1 1 d .
H22 H 0.3344 0.4445 -0.5532 0.040 Uiso 1 1 calc R
C11 C 0.1775(2) -0.25475(19) -0.44849(15) 0.0357(4) Uani 1 1 d .
H11 H 0.1964 -0.3438 -0.4832 0.043 Uiso 1 1 calc R
C16 C 0.7854(2) 0.0746(2) -0.21498(16) 0.0397(4) Uani 1 1 d .
H16 H 0.8702 0.0562 -0.2014 0.048 Uiso 1 1 calc R
C26 C 0.1217(2) 0.5838(2) -0.12449(19) 0.0460(5) Uani 1 1 d .
H26A H 0.0323 0.5987 -0.1053 0.055 Uiso 1 1 calc R
H26B H 0.1039 0.5038 -0.1980 0.055 Uiso 1 1 calc R
C9 C 0.0131(2) -0.1170(2) -0.41091(16) 0.0376(4) Uani 1 1 d .
H9 H -0.0793 -0.1134 -0.4192 0.045 Uiso 1 1 calc R
C10 C 0.0400(2) -0.2513(2) -0.46111(16) 0.0389(4) Uani 1 1 d .
H10 H -0.0342 -0.3379 -0.5028 0.047 Uiso 1 1 calc R
C20 C 0.40045(18) 0.19379(19) -0.46499(15) 0.0316(4) Uani 1 1 d .
H20 H 0.4251 0.1068 -0.4911 0.038 Uiso 1 1 calc R
C4 C 0.26365(17) 0.24960(18) 0.01584(14) 0.0267(3) Uani 1 1 d .
C2 C 0.19063(19) 0.30426(19) 0.18695(15) 0.0327(4) Uani 1 1 d .
H2 H 0.1414 0.3011 0.2481 0.039 Uiso 1 1 calc R
N1 N 0.35454(14) 0.38960(15) 0.08309(11) 0.0275(3) Uani 1 1 d .
C7 C 0.26409(17) 0.00897(18) -0.33272(13) 0.0273(3) Uani 1 1 d .
C28 C 0.3728(2) 0.71127(19) -0.09528(15) 0.0331(4) Uani 1 1 d .
H28A H 0.4169 0.6851 -0.1634 0.040 Uiso 1 1 calc R
H28B H 0.4360 0.8044 -0.0401 0.040 Uiso 1 1 calc R
C25 C 0.1962(2) 0.5509(2) -0.03227(18) 0.0401(4) Uani 1 1 d .
H25A H 0.1839 0.6097 0.0432 0.048 Uiso 1 1 calc R
H25B H 0.1595 0.4456 -0.0422 0.048 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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
N1 Mg1 N1 180.0 2_665 .
N1 Mg1 O1 89.87(5) 2_665 2_665
N1 Mg1 O1 90.13(5) . 2_665
N1 Mg1 O1 90.13(5) 2_665 .
N1 Mg1 O1 89.87(5) . .
O1 Mg1 O1 180.0 2_665 .
N1 Mg1 N2 75.72(5) 2_665 2_665
N1 Mg1 N2 104.28(5) . 2_665
O1 Mg1 N2 90.80(4) 2_665 2_665
O1 Mg1 N2 89.20(4) . 2_665
N1 Mg1 N2 104.28(5) 2_665 .
N1 Mg1 N2 75.72(5) . .
O1 Mg1 N2 89.20(4) 2_665 .
O1 Mg1 N2 90.80(4) . .
N2 Mg1 N2 180.0 2_665 .
C25 O1 C28 108.35(13) . .
C25 O1 Mg1 125.68(10) . .
C28 O1 Mg1 125.95(10) . .
C5 N2 C6 118.83(13) . .
C5 N2 Mg1 103.64(10) . .
C6 N2 Mg1 136.75(10) . .
N2 C6 C19 109.30(13) . .
N2 C6 C13 104.35(12) . .
C19 C6 C13 114.22(13) . .
N2 C6 C7 114.95(13) . .
C19 C6 C7 103.32(12) . .
C13 C6 C7 111.01(13) . .
C18 C13 C14 117.38(16) . .
C18 C13 C6 124.51(16) . .
C14 C13 C6 118.11(15) . .
C19 C24 C23 121.13(16) . .
C19 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
N1 C1 C2 112.90(15) . .
N1 C1 H1 123.6 . .
C2 C1 H1 123.6 . .
C2 C3 C4 106.61(15) . .
C2 C3 H3 126.7 . .
C4 C3 H3 126.7 . .
C22 C21 C20 120.31(16) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C14 C15 C16 119.83(18) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
C26 C27 C28 103.73(15) . .
C26 C27 H27A 111.0 . .
C28 C27 H27A 111.0 . .
C26 C27 H27B 111.0 . .
C28 C27 H27B 111.0 . .
H27A C27 H27B 109.0 . .
C22 C23 C24 120.62(16) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
C7 C12 C11 120.87(17) . .
C7 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C13 C18 C17 121.17(17) . .
C13 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
N2 C5 C4 122.88(15) . .
N2 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C15 C14 C13 121.80(17) . .
C15 C14 H14 119.1 . .
C13 C14 H14 119.1 . .
C9 C8 C7 121.36(16) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.3 . .
C16 C17 C18 120.30(17) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C24 C19 C20 117.75(16) . .
C24 C19 C6 121.61(14) . .
C20 C19 C6 120.29(15) . .
C21 C22 C23 119.06(16) . .
C21 C22 H22 120.5 . .
C23 C22 H22 120.5 . .
C10 C11 C12 120.63(17) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C17 C16 C15 119.51(17) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C25 C26 C27 102.34(16) . .
C25 C26 H26A 111.3 . .
C27 C26 H26A 111.3 . .
C25 C26 H26B 111.3 . .
C27 C26 H26B 111.3 . .
H26A C26 H26B 109.2 . .
C8 C9 C10 119.94(17) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C11 C10 C9 119.36(16) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C21 C20 C19 121.13(16) . .
C21 C20 H20 119.4 . .
C19 C20 H20 119.4 . .
N1 C4 C3 110.02(14) . .
N1 C4 C5 121.61(14) . .
C3 C4 C5 128.36(15) . .
C1 C2 C3 105.52(15) . .
C1 C2 H2 127.2 . .
C3 C2 H2 127.2 . .
C1 N1 C4 104.94(13) . .
C1 N1 Mg1 138.80(11) . .
C4 N1 Mg1 115.85(10) . .
C12 C7 C8 117.82(15) . .
C12 C7 C6 122.87(15) . .
C8 C7 C6 118.90(14) . .
O1 C28 C27 106.69(14) . .
O1 C28 H28A 110.4 . .
C27 C28 H28A 110.4 . .
O1 C28 H28B 110.4 . .
C27 C28 H28B 110.4 . .
H28A C28 H28B 108.6 . .
O1 C25 C26 104.42(15) . .
O1 C25 H25A 110.9 . .
C26 C25 H25A 110.9 . .
O1 C25 H25B 110.9 . .
C26 C25 H25B 110.9 . .
H25A C25 H25B 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N1 2.0814(14) 2_665
Mg1 N1 2.0814(14) .
Mg1 O1 2.1517(12) 2_665
Mg1 O1 2.1517(12) .
Mg1 N2 2.5422(14) 2_665
Mg1 N2 2.5422(14) .
O1 C25 1.455(2) .
O1 C28 1.456(2) .
N2 C5 1.295(2) .
N2 C6 1.5029(19) .
C6 C19 1.534(2) .
C6 C13 1.542(2) .
C6 C7 1.559(2) .
C13 C18 1.390(2) .
C13 C14 1.400(2) .
C24 C19 1.386(2) .
C24 C23 1.387(2) .
C24 H24 0.9300 .
C1 N1 1.342(2) .
C1 C2 1.384(2) .
C1 H1 0.9300 .
C3 C2 1.390(2) .
C3 C4 1.401(2) .
C3 H3 0.9300 .
C21 C22 1.385(3) .
C21 C20 1.384(2) .
C21 H21 0.9300 .
C15 C14 1.381(2) .
C15 C16 1.389(3) .
C15 H15 0.9300 .
C27 C26 1.521(3) .
C27 C28 1.525(3) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C23 C22 1.387(2) .
C23 H23 0.9300 .
C12 C7 1.389(2) .
C12 C11 1.395(2) .
C12 H12 0.9300 .
C18 C17 1.394(2) .
C18 H18 0.9300 .
C5 C4 1.428(2) .
C5 H5 0.9300 .
C14 H14 0.9300 .
C8 C9 1.387(2) .
C8 C7 1.400(2) .
C8 H8 0.9300 .
C17 C16 1.379(3) .
C17 H17 0.9300 .
C19 C20 1.405(2) .
C22 H22 0.9300 .
C11 C10 1.377(3) .
C11 H11 0.9300 .
C16 H16 0.9300 .
C26 C25 1.508(3) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C9 C10 1.391(3) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C20 H20 0.9300 .
C4 N1 1.383(2) .
C2 H2 0.9300 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
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
N1 Mg1 O1 C25 170.90(13) 2_665
N1 Mg1 O1 C25 -9.10(13) .
O1 Mg1 O1 C25 138(100) 2_665
N2 Mg1 O1 C25 -113.39(13) 2_665
N2 Mg1 O1 C25 66.61(13) .
N1 Mg1 O1 C28 -11.08(12) 2_665
N1 Mg1 O1 C28 168.92(12) .
O1 Mg1 O1 C28 -44(100) 2_665
N2 Mg1 O1 C28 64.64(12) 2_665
N2 Mg1 O1 C28 -115.36(12) .
N1 Mg1 N2 C5 -179.94(10) 2_665
N1 Mg1 N2 C5 0.06(10) .
O1 Mg1 N2 C5 90.40(11) 2_665
O1 Mg1 N2 C5 -89.60(11) .
N2 Mg1 N2 C5 -160(100) 2_665
N1 Mg1 N2 C6 10.90(15) 2_665
N1 Mg1 N2 C6 -169.10(15) .
O1 Mg1 N2 C6 -78.76(14) 2_665
O1 Mg1 N2 C6 101.24(14) .
N2 Mg1 N2 C6 31(100) 2_665
C5 N2 C6 C19 132.23(15) .
Mg1 N2 C6 C19 -59.82(18) .
C5 N2 C6 C13 -105.20(16) .
Mg1 N2 C6 C13 62.75(18) .
C5 N2 C6 C7 16.6(2) .
Mg1 N2 C6 C7 -175.42(10) .
N2 C6 C13 C18 -116.35(16) .
C19 C6 C13 C18 2.9(2) .
C7 C6 C13 C18 119.27(17) .
N2 C6 C13 C14 63.08(17) .
C19 C6 C13 C14 -177.63(14) .
C7 C6 C13 C14 -61.30(18) .
C19 C24 C23 C22 0.3(3) .
C14 C13 C18 C17 0.0(2) .
C6 C13 C18 C17 179.41(15) .
C6 N2 C5 C4 174.64(14) .
Mg1 N2 C5 C4 3.10(18) .
C16 C15 C14 C13 1.2(3) .
C18 C13 C14 C15 -0.7(2) .
C6 C13 C14 C15 179.88(14) .
C13 C18 C17 C16 0.2(3) .
C23 C24 C19 C20 -0.7(2) .
C23 C24 C19 C6 -173.99(15) .
N2 C6 C19 C24 -9.3(2) .
C13 C6 C19 C24 -125.80(16) .
C7 C6 C19 C24 113.50(16) .
N2 C6 C19 C20 177.54(14) .
C13 C6 C19 C20 61.09(19) .
C7 C6 C19 C20 -59.62(18) .
C20 C21 C22 C23 0.0(3) .
C24 C23 C22 C21 0.1(3) .
C7 C12 C11 C10 -0.9(3) .
C18 C17 C16 C15 0.4(3) .
C14 C15 C16 C17 -1.0(3) .
C28 C27 C26 C25 33.04(19) .
C7 C8 C9 C10 -1.1(3) .
C12 C11 C10 C9 1.3(3) .
C8 C9 C10 C11 -0.3(3) .
C22 C21 C20 C19 -0.5(3) .
C24 C19 C20 C21 0.8(2) .
C6 C19 C20 C21 174.19(15) .
C2 C3 C4 N1 -0.65(19) .
C2 C3 C4 C5 -179.83(16) .
N2 C5 C4 N1 -6.5(3) .
N2 C5 C4 C3 172.56(17) .
N1 C1 C2 C3 0.5(2) .
C4 C3 C2 C1 0.08(19) .
C2 C1 N1 C4 -0.92(19) .
C2 C1 N1 Mg1 170.91(13) .
C3 C4 N1 C1 0.95(18) .
C5 C4 N1 C1 -179.80(15) .
C3 C4 N1 Mg1 -173.08(11) .
C5 C4 N1 Mg1 6.2(2) .
N1 Mg1 N1 C1 136(100) 2_665
O1 Mg1 N1 C1 96.55(17) 2_665
O1 Mg1 N1 C1 -83.45(17) .
N2 Mg1 N1 C1 5.69(18) 2_665
N2 Mg1 N1 C1 -174.31(18) .
N1 Mg1 N1 C4 -53(100) 2_665
O1 Mg1 N1 C4 -92.23(11) 2_665
O1 Mg1 N1 C4 87.77(11) .
N2 Mg1 N1 C4 176.91(11) 2_665
N2 Mg1 N1 C4 -3.09(11) .
C11 C12 C7 C8 -0.5(2) .
C11 C12 C7 C6 -173.04(15) .
C9 C8 C7 C12 1.5(3) .
C9 C8 C7 C6 174.35(15) .
N2 C6 C7 C12 -129.75(16) .
C19 C6 C7 C12 111.26(17) .
C13 C6 C7 C12 -11.6(2) .
N2 C6 C7 C8 57.8(2) .
C19 C6 C7 C8 -61.18(18) .
C13 C6 C7 C8 175.95(14) .
C25 O1 C28 C27 -7.37(18) .
Mg1 O1 C28 C27 174.33(10) .
C26 C27 C28 O1 -16.54(19) .
C28 O1 C25 C26 28.67(19) .
Mg1 O1 C25 C26 -153.02(12) .
C27 C26 C25 O1 -38.09(19) .
