#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/44/1514439.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_1514439
loop_
_publ_author_name
'Baillie, Sharon E.'
'Blair, Victoria L.'
'Bradley, Tyne D.'
'Clegg, William'
'Cowan, Jemma'
'Harrington, Ross W.'
'Hernán-Gómez, Alberto'
'Kennedy, Alan R.'
'Livingstone, Zoe'
'Hevia, Eva'
_publ_section_title
;
 Isomeric and chemical consequences of the direct magnesiation of
 1,3-benzoazoles using β-diketiminate-stabilized magnesium bases
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1895
_journal_paper_doi               10.1039/c3sc22326d
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C72 H90 Mg2 N6 S2, C6 H14'
_chemical_formula_sum            'C78 H104 Mg2 N6 S2'
_chemical_formula_weight         1238.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.2137(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5757(17)
_cell_length_b                   14.4034(18)
_cell_length_c                   18.932(2)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.23
_cell_volume                     3699.1(8)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type
'Crystal Logic diffractometer and Rigaku Saturn 724+ CCD'
_diffrn_measurement_method       'thick-slice ω scans'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26382
_diffrn_reflns_theta_full        24.21
_diffrn_reflns_theta_max         24.21
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       1.13(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         6415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0830
_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)+(0.1396P)²+0.4842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                5418
_reflns_number_total             6415
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3sc22326d.txt
_cod_data_source_block           eh7
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1514439
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Mg Mg 0.39612(4) 0.58994(5) 0.47858(4) 0.0221(3) Uani 1 1 d .
S S 0.42234(4) 0.27591(4) 0.45553(3) 0.0321(3) Uani 1 1 d .
N1 N 0.38075(11) 0.44757(13) 0.45787(9) 0.0243(4) Uani 1 1 d .
N2 N 0.35722(11) 0.66976(12) 0.39170(9) 0.0254(4) Uani 1 1 d .
N3 N 0.27939(12) 0.63743(13) 0.53575(9) 0.0261(4) Uani 1 1 d .
C1 C 0.30779(15) 0.30712(17) 0.42083(12) 0.0293(5) Uani 1 1 d .
C2 C 0.23262(18) 0.2528(2) 0.39069(14) 0.0402(6) Uani 1 1 d .
H2 H 0.2395 0.1873 0.3877 0.048 Uiso 1 1 calc R
C3 C 0.14849(18) 0.2957(2) 0.36542(15) 0.0440(7) Uani 1 1 d .
H3 H 0.0969 0.2598 0.3439 0.053 Uiso 1 1 calc R
C4 C 0.13770(16) 0.3918(2) 0.37102(14) 0.0396(6) Uani 1 1 d .
H4 H 0.0787 0.4203 0.3532 0.048 Uiso 1 1 calc R
C5 C 0.21097(15) 0.44603(17) 0.40186(12) 0.0303(5) Uani 1 1 d .
H5 H 0.2025 0.5112 0.4060 0.036 Uiso 1 1 calc R
C6 C 0.29775(14) 0.40372(15) 0.42683(11) 0.0264(5) Uani 1 1 d .
C7 C 0.45431(14) 0.39029(15) 0.47591(11) 0.0256(5) Uani 1 1 d .
C8 C 0.22958(16) 0.72983(19) 0.30700(13) 0.0372(6) Uani 1 1 d .
H8A H 0.2843 0.7605 0.2841 0.056 Uiso 1 1 calc R
H8B H 0.1754 0.7741 0.3119 0.056 Uiso 1 1 calc R
H8C H 0.2066 0.6771 0.2781 0.056 Uiso 1 1 calc R
C9 C 0.26401(15) 0.69562(15) 0.37920(12) 0.0274(5) Uani 1 1 d .
C10 C 0.19076(15) 0.69077(16) 0.42958(12) 0.0303(5) Uani 1 1 d .
H10 H 0.1260 0.7048 0.4119 0.036 Uiso 1 1 calc R
C11 C 0.19779(14) 0.66840(15) 0.50207(12) 0.0278(5) Uani 1 1 d .
C12 C 0.10299(16) 0.68036(19) 0.54061(13) 0.0369(6) Uani 1 1 d .
H12A H 0.1178 0.6823 0.5917 0.055 Uiso 1 1 calc R
H12B H 0.0589 0.6281 0.5295 0.055 Uiso 1 1 calc R
H12C H 0.0710 0.7384 0.5256 0.055 Uiso 1 1 calc R
C13 C 0.42835(14) 0.68857(15) 0.33847(11) 0.0265(5) Uani 1 1 d .
C14 C 0.44855(14) 0.62127(17) 0.28721(12) 0.0291(5) Uani 1 1 d .
C15 C 0.52060(15) 0.64110(19) 0.23862(13) 0.0360(6) Uani 1 1 d .
H15 H 0.5356 0.5961 0.2040 0.043 Uiso 1 1 calc R
C16 C 0.56995(16) 0.72404(19) 0.23992(14) 0.0412(7) Uani 1 1 d .
H16 H 0.6177 0.7367 0.2058 0.049 Uiso 1 1 calc R
C17 C 0.55023(16) 0.78876(19) 0.29047(14) 0.0384(6) Uani 1 1 d .
H17 H 0.5848 0.8461 0.2907 0.046 Uiso 1 1 calc R
C18 C 0.48062(15) 0.77278(16) 0.34180(13) 0.0328(6) Uani 1 1 d .
C19 C 0.39556(15) 0.52914(17) 0.28291(12) 0.0321(5) Uani 1 1 d .
H19 H 0.3495 0.5265 0.3229 0.039 Uiso 1 1 calc R
C20 C 0.3337(2) 0.5186(2) 0.21401(17) 0.0523(7) Uani 1 1 d .
H20A H 0.2875 0.5707 0.2091 0.078 Uiso 1 1 calc R
H20B H 0.2968 0.4602 0.2150 0.078 Uiso 1 1 calc R
H20C H 0.3772 0.5182 0.1739 0.078 Uiso 1 1 calc R
C21 C 0.46640(19) 0.44706(19) 0.29118(14) 0.0429(6) Uani 1 1 d .
H21A H 0.5084 0.4554 0.3340 0.064 Uiso 1 1 calc R
H21B H 0.5077 0.4437 0.2499 0.064 Uiso 1 1 calc R
H21C H 0.4286 0.3894 0.2949 0.064 Uiso 1 1 calc R
C22 C 0.46427(17) 0.84459(17) 0.39905(14) 0.0387(6) Uani 1 1 d .
H22 H 0.4440 0.8105 0.4421 0.046 Uiso 1 1 calc R
C23 C 0.3813(2) 0.9122(2) 0.3783(2) 0.0588(8) Uani 1 1 d .
H23A H 0.3182 0.8791 0.3765 0.088 Uiso 1 1 calc R
H23B H 0.3932 0.9387 0.3318 0.088 Uiso 1 1 calc R
H23C H 0.3792 0.9621 0.4134 0.088 Uiso 1 1 calc R
C24 C 0.5584(2) 0.8988(2) 0.41927(18) 0.0511(7) Uani 1 1 d .
H24A H 0.6133 0.8554 0.4268 0.077 Uiso 1 1 calc R
H24B H 0.5486 0.9338 0.4628 0.077 Uiso 1 1 calc R
H24C H 0.5734 0.9419 0.3811 0.077 Uiso 1 1 calc R
C25 C 0.27901(14) 0.62703(17) 0.61115(12) 0.0299(5) Uani 1 1 d .
C26 C 0.24713(14) 0.54367(17) 0.64142(12) 0.0320(6) Uani 1 1 d .
C27 C 0.24872(17) 0.5368(2) 0.71500(13) 0.0411(6) Uani 1 1 d .
H27 H 0.2266 0.4813 0.7364 0.049 Uiso 1 1 calc R
C28 C 0.28209(18) 0.6097(2) 0.75744(13) 0.0442(7) Uani 1 1 d .
H28 H 0.2820 0.6042 0.8074 0.053 Uiso 1 1 calc R
C29 C 0.31521(17) 0.6897(2) 0.72716(13) 0.0419(6) Uani 1 1 d .
H29 H 0.3388 0.7388 0.7567 0.050 Uiso 1 1 calc R
C30 C 0.31510(15) 0.70062(18) 0.65391(13) 0.0335(6) Uani 1 1 d .
C31 C 0.35293(17) 0.79006(18) 0.62161(14) 0.0387(6) Uani 1 1 d .
H31 H 0.3810 0.7733 0.5753 0.046 Uiso 1 1 calc R
C32 C 0.4357(2) 0.8355(2) 0.66650(17) 0.0531(8) Uani 1 1 d .
H32A H 0.4846 0.7884 0.6808 0.080 Uiso 1 1 calc R
H32B H 0.4083 0.8633 0.7087 0.080 Uiso 1 1 calc R
H32C H 0.4673 0.8838 0.6388 0.080 Uiso 1 1 calc R
C33 C 0.2701(2) 0.8601(2) 0.60617(18) 0.0527(7) Uani 1 1 d .
H33A H 0.2236 0.8346 0.5704 0.079 Uiso 1 1 calc R
H33B H 0.2982 0.9180 0.5886 0.079 Uiso 1 1 calc R
H33C H 0.2355 0.8727 0.6496 0.079 Uiso 1 1 calc R
C34 C 0.21260(16) 0.46148(18) 0.59794(13) 0.0350(6) Uani 1 1 d .
H34 H 0.2180 0.4783 0.5470 0.042 Uiso 1 1 calc R
C35 C 0.10432(18) 0.4359(2) 0.60982(17) 0.0503(7) Uani 1 1 d .
H35A H 0.0619 0.4889 0.5973 0.075 Uiso 1 1 calc R
H35B H 0.0967 0.4199 0.6596 0.075 Uiso 1 1 calc R
H35C H 0.0854 0.3826 0.5801 0.075 Uiso 1 1 calc R
C36 C 0.27786(18) 0.37629(19) 0.61247(15) 0.0427(6) Uani 1 1 d .
H36A H 0.3473 0.3941 0.6100 0.064 Uiso 1 1 calc R
H36B H 0.2623 0.3284 0.5770 0.064 Uiso 1 1 calc R
H36C H 0.2656 0.3519 0.6597 0.064 Uiso 1 1 calc R
C37 C 0.3869(6) 0.6684(4) 0.9390(4) 0.137(2) Uani 1 1 d .
H37A H 0.4027 0.6978 0.8941 0.206 Uiso 1 1 calc R
H37B H 0.4107 0.7076 0.9784 0.206 Uiso 1 1 calc R
H37C H 0.3153 0.6608 0.9410 0.206 Uiso 1 1 calc R
C38 C 0.4313(11) 0.5836(6) 0.9437(5) 0.289(9) Uani 1 1 d .
H38A H 0.3800 0.5394 0.9264 0.347 Uiso 1 1 calc R
H38B H 0.4812 0.5848 0.9070 0.347 Uiso 1 1 calc R
C39 C 0.4756(10) 0.5408(5) 0.9980(5) 0.229(6) Uani 1 1 d .
H39A H 0.4241 0.5353 1.0334 0.275 Uiso 1 1 calc R
H39B H 0.5234 0.5869 1.0176 0.275 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'
Mg Mg 0.0419 0.0344 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1002 0.1169 '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 Mg N2 112.09(8) . .
N1 Mg N3 110.39(7) . .
N1 Mg C7 106.52(8) . 3_666
N2 Mg N3 93.17(7) . .
N2 Mg C7 116.51(8) . 3_666
N3 Mg C7 117.87(8) . 3_666
C1 S C7 92.93(10) . .
Mg N1 C6 126.30(14) . .
Mg N1 C7 119.37(14) . .
C6 N1 C7 114.32(18) . .
Mg N2 C9 120.73(14) . .
Mg N2 C13 120.21(12) . .
C9 N2 C13 118.59(17) . .
Mg N3 C11 119.95(14) . .
Mg N3 C25 121.18(13) . .
C11 N3 C25 118.40(17) . .
S C1 C2 130.3(2) . .
S C1 C6 108.46(16) . .
C2 C1 C6 121.3(2) . .
C1 C2 H2 120.7 . .
C1 C2 C3 118.6(2) . .
H2 C2 C3 120.7 . .
C2 C3 H3 119.7 . .
C2 C3 C4 120.7(2) . .
H3 C3 C4 119.7 . .
C3 C4 H4 119.4 . .
C3 C4 C5 121.2(2) . .
H4 C4 C5 119.4 . .
C4 C5 H5 120.5 . .
C4 C5 C6 118.9(2) . .
H5 C5 C6 120.5 . .
N1 C6 C1 113.70(18) . .
N1 C6 C5 126.9(2) . .
C1 C6 C5 119.3(2) . .
Mg C7 S 115.37(11) 3_666 .
Mg C7 N1 134.02(16) 3_666 .
S C7 N1 110.57(15) . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8A C8 C9 109.5 . .
H8B C8 H8C 109.5 . .
H8B C8 C9 109.5 . .
H8C C8 C9 109.5 . .
N2 C9 C8 120.74(19) . .
N2 C9 C10 123.9(2) . .
C8 C9 C10 115.33(18) . .
C9 C10 H10 114.8 . .
C9 C10 C11 130.46(19) . .
H10 C10 C11 114.8 . .
N3 C11 C10 124.46(18) . .
N3 C11 C12 120.9(2) . .
C10 C11 C12 114.62(18) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N2 C13 C14 120.29(19) . .
N2 C13 C18 118.7(2) . .
C14 C13 C18 120.95(19) . .
C13 C14 C15 118.3(2) . .
C13 C14 C19 122.53(19) . .
C15 C14 C19 119.2(2) . .
C14 C15 H15 119.3 . .
C14 C15 C16 121.4(2) . .
H15 C15 C16 119.3 . .
C15 C16 H16 120.1 . .
C15 C16 C17 119.8(2) . .
H16 C16 C17 120.1 . .
C16 C17 H17 119.1 . .
C16 C17 C18 121.9(2) . .
H17 C17 C18 119.1 . .
C13 C18 C17 117.6(2) . .
C13 C18 C22 122.1(2) . .
C17 C18 C22 120.2(2) . .
C14 C19 H19 107.6 . .
C14 C19 C20 112.2(2) . .
C14 C19 C21 112.19(18) . .
H19 C19 C20 107.6 . .
H19 C19 C21 107.6 . .
C20 C19 C21 109.4(2) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C18 C22 H22 107.4 . .
C18 C22 C23 112.1(2) . .
C18 C22 C24 112.4(2) . .
H22 C22 C23 107.4 . .
H22 C22 C24 107.4 . .
C23 C22 C24 109.8(2) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N3 C25 C26 120.5(2) . .
N3 C25 C30 118.6(2) . .
C26 C25 C30 120.9(2) . .
C25 C26 C27 118.3(2) . .
C25 C26 C34 122.9(2) . .
C27 C26 C34 118.8(2) . .
C26 C27 H27 119.5 . .
C26 C27 C28 121.1(3) . .
H27 C27 C28 119.5 . .
C27 C28 H28 120.0 . .
C27 C28 C29 119.9(2) . .
H28 C28 C29 120.0 . .
C28 C29 H29 119.2 . .
C28 C29 C30 121.5(3) . .
H29 C29 C30 119.2 . .
C25 C30 C29 118.2(2) . .
C25 C30 C31 121.3(2) . .
C29 C30 C31 120.5(2) . .
C30 C31 H31 107.1 . .
C30 C31 C32 113.0(2) . .
C30 C31 C33 112.2(2) . .
H31 C31 C32 107.1 . .
H31 C31 C33 107.1 . .
C32 C31 C33 110.1(2) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C26 C34 H34 107.7 . .
C26 C34 C35 112.8(2) . .
C26 C34 C36 111.5(2) . .
H34 C34 C35 107.7 . .
H34 C34 C36 107.7 . .
C35 C34 C36 109.3(2) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37A C37 C38 109.5 . .
H37B C37 H37C 109.5 . .
H37B C37 C38 109.5 . .
H37C C37 C38 109.5 . .
C37 C38 H38A 104.5 . .
C37 C38 H38B 104.5 . .
C37 C38 C39 130.9(8) . .
H38A C38 H38B 105.7 . .
H38A C38 C39 104.5 . .
H38B C38 C39 104.5 . .
C38 C39 C39 131.0(10) . 3_667
C38 C39 H39A 104.5 . .
C38 C39 H39B 104.5 . .
C39 C39 H39A 104.5 3_667 .
C39 C39 H39B 104.5 3_667 .
H39A C39 H39B 105.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg N1 2.097(2) .
Mg N2 2.0587(19) .
Mg N3 2.0696(18) .
Mg C7 2.193(2) 3_666
S C1 1.724(2) .
S C7 1.743(2) .
N1 C6 1.401(3) .
N1 C7 1.330(3) .
N2 C9 1.331(3) .
N2 C13 1.448(3) .
N3 C11 1.333(3) .
N3 C25 1.435(3) .
C1 C2 1.391(3) .
C1 C6 1.403(3) .
C2 H2 0.950 .
C2 C3 1.369(4) .
C3 H3 0.950 .
C3 C4 1.396(4) .
C4 H4 0.950 .
C4 C5 1.377(3) .
C5 H5 0.950 .
C5 C6 1.393(3) .
C7 Mg 2.193(2) 3_666
C8 H8A 0.980 .
C8 H8B 0.980 .
C8 H8C 0.980 .
C8 C9 1.510(3) .
C9 C10 1.406(3) .
C10 H10 0.950 .
C10 C11 1.409(3) .
C11 C12 1.514(3) .
C12 H12A 0.980 .
C12 H12B 0.980 .
C12 H12C 0.980 .
C13 C14 1.406(3) .
C13 C18 1.405(3) .
C14 C15 1.398(3) .
C14 C19 1.510(3) .
C15 H15 0.950 .
C15 C16 1.369(4) .
C16 H16 0.950 .
C16 C17 1.370(4) .
C17 H17 0.950 .
C17 C18 1.401(3) .
C18 C22 1.521(4) .
C19 H19 1.000 .
C19 C20 1.531(3) .
C19 C21 1.528(3) .
C20 H20A 0.980 .
C20 H20B 0.980 .
C20 H20C 0.980 .
C21 H21A 0.980 .
C21 H21B 0.980 .
C21 H21C 0.980 .
C22 H22 1.000 .
C22 C23 1.529(4) .
C22 C24 1.533(3) .
C23 H23A 0.980 .
C23 H23B 0.980 .
C23 H23C 0.980 .
C24 H24A 0.980 .
C24 H24B 0.980 .
C24 H24C 0.980 .
C25 C26 1.406(3) .
C25 C30 1.410(3) .
C26 C27 1.396(3) .
C26 C34 1.506(4) .
C27 H27 0.950 .
C27 C28 1.387(4) .
C28 H28 0.950 .
C28 C29 1.370(4) .
C29 H29 0.950 .
C29 C30 1.396(4) .
C30 C31 1.524(4) .
C31 H31 1.000 .
C31 C32 1.529(4) .
C31 C33 1.531(4) .
C32 H32A 0.980 .
C32 H32B 0.980 .
C32 H32C 0.980 .
C33 H33A 0.980 .
C33 H33B 0.980 .
C33 H33C 0.980 .
C34 H34 1.000 .
C34 C35 1.540(3) .
C34 C36 1.532(3) .
C35 H35A 0.980 .
C35 H35B 0.980 .
C35 H35C 0.980 .
C36 H36A 0.980 .
C36 H36B 0.980 .
C36 H36C 0.980 .
C37 H37A 0.980 .
C37 H37B 0.980 .
C37 H37C 0.980 .
C37 C38 1.364(9) .
C38 H38A 0.990 .
C38 H38B 0.990 .
C38 C39 1.323(9) .
C39 C39 1.350(13) 3_667
C39 H39A 0.990 .
C39 H39B 0.990 .
