#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:18:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178743 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/54/4085490.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_4085490
loop_
_publ_author_name
'Hill, Michael S.'
'MacDougall, Dugald J.'
'Kociok-Köhn, Gabriele'
'Mahon, Mary F.'
'Weetman, Catherine'
_publ_section_title
;
 Kinetically Directed Reactivity of Magnesium Dihydropyridides with
 Organoisocyanates
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2590
_journal_paper_doi               10.1021/om5012374
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C40 H57 Mg N3 O'
_chemical_formula_weight         620.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 129.804(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9823(4)
_cell_length_b                   19.5182(6)
_cell_length_c                   13.2619(4)
_cell_measurement_reflns_used    17188
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     3575.91(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30713
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0492
_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)+(0.0918P)²+1.2489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                2911
_reflns_number_total             4215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5012374_si_001.cif
_cod_data_source_block           h10msh26_Cpd-12b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4085488--4085492.cif.
;
_cod_original_cell_volume        3575.91(17)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4085490
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.97575(5) 0.0000 0.35764(7) 0.0257(2) Uani 1 2 d S . .
O1 O 1.08633(12) 0.0000 0.55990(16) 0.0515(5) Uani 1 2 d S . .
N1 N 0.91689(9) 0.07698(6) 0.21658(12) 0.0270(3) Uani 1 1 d . . .
N2 N 1.14571(12) 0.0000 0.45666(18) 0.0306(4) Uani 1 2 d S . .
C21 C 1.2767(5) 0.0357(5) 0.3224(10) 0.0452(16) Uani 0.50 1 d P A -1
H21 H 1.2535 0.0577 0.2386 0.054 Uiso 0.50 1 calc PR A -1
C22 C 1.3992(6) 0.0433(5) 0.5652(10) 0.0538(18) Uani 0.50 1 d P A -1
H22 H 1.4562 0.0695 0.6408 0.065 Uiso 0.50 1 calc PR A -1
C23 C 1.3429(6) -0.0713(4) 0.4568(9) 0.0509(16) Uani 0.50 1 d P A -1
H23 H 1.3640 -0.1195 0.4617 0.061 Uiso 0.50 1 calc PR A -1
C1 C 0.92608(15) 0.0000 0.0818(2) 0.0309(5) Uani 1 2 d S . .
H1 H 0.9407 0.0000 0.0245 0.037 Uiso 1 2 calc SR . .
C2 C 0.91695(10) 0.06519(8) 0.11762(14) 0.0298(4) Uani 1 1 d . . .
C3 C 0.90427(13) 0.12415(9) 0.03311(17) 0.0404(4) Uani 1 1 d . . .
H3A H 0.8465 0.1505 0.0011 0.061 Uiso 1 1 calc R . .
H3B H 0.8969 0.1060 -0.0418 0.061 Uiso 1 1 calc R . .
H3C H 0.9613 0.1540 0.0854 0.061 Uiso 1 1 calc R . .
C4 C 0.88900(11) 0.14489(8) 0.22499(15) 0.0307(4) Uani 1 1 d . . .
C5 C 0.95690(12) 0.19835(8) 0.28643(16) 0.0349(4) Uani 1 1 d . . .
C6 C 0.92616(14) 0.26345(9) 0.28980(18) 0.0435(4) Uani 1 1 d . . .
H6 H 0.9717 0.2998 0.3326 0.052 Uiso 1 1 calc R . .
C7 C 0.83094(15) 0.27580(9) 0.23213(19) 0.0484(5) Uani 1 1 d . . .
H7 H 0.8108 0.3207 0.2328 0.058 Uiso 1 1 calc R . .
C8 C 0.76510(14) 0.22299(9) 0.17367(19) 0.0451(5) Uani 1 1 d . . .
H8 H 0.6998 0.2318 0.1352 0.054 Uiso 1 1 calc R . .
C9 C 0.79203(12) 0.15674(9) 0.16962(16) 0.0359(4) Uani 1 1 d . . .
C10 C 1.06257(12) 0.18713(9) 0.35230(17) 0.0389(4) Uani 1 1 d . . .
H10 H 1.0687 0.1406 0.3266 0.047 Uiso 1 1 calc R . .
C11 C 1.12349(14) 0.18794(11) 0.50076(19) 0.0527(5) Uani 1 1 d . . .
H11A H 1.1179 0.2328 0.5285 0.079 Uiso 1 1 calc R . .
H11B H 1.1914 0.1792 0.5425 0.079 Uiso 1 1 calc R . .
H11C H 1.1004 0.1523 0.5269 0.079 Uiso 1 1 calc R . .
C12 C 1.10197(16) 0.23948(11) 0.3106(2) 0.0591(6) Uani 1 1 d . . .
H12A H 1.0595 0.2411 0.2146 0.089 Uiso 1 1 calc R . .
H12B H 1.1673 0.2260 0.3463 0.089 Uiso 1 1 calc R . .
H12C H 1.1044 0.2848 0.3442 0.089 Uiso 1 1 calc R . .
C13 C 0.71763(12) 0.09952(10) 0.10519(18) 0.0428(4) Uani 1 1 d . . .
H13 H 0.7533 0.0554 0.1454 0.051 Uiso 1 1 calc R . .
C14 C 0.64555(18) 0.10599(14) 0.1295(3) 0.0750(7) Uani 1 1 d . . .
H14A H 0.6023 0.1449 0.0794 0.112 Uiso 1 1 calc R . .
H14B H 0.6808 0.1134 0.2233 0.112 Uiso 1 1 calc R . .
H14C H 0.6073 0.0638 0.1014 0.112 Uiso 1 1 calc R . .
C15 C 0.66411(19) 0.09520(15) -0.0406(2) 0.0834(9) Uani 1 1 d . . .
H15A H 0.6337 0.1395 -0.0817 0.125 Uiso 1 1 calc R . .
H15B H 0.6141 0.0597 -0.0798 0.125 Uiso 1 1 calc R . .
H15C H 0.7098 0.0837 -0.0549 0.125 Uiso 1 1 calc R . .
C16 C 1.16053(18) 0.0000 0.5625(2) 0.0502(7) Uani 1 2 d S . .
H16 H 1.2247 0.0000 0.6439 0.060 Uiso 1 2 calc SR . .
C18 C 1.1954(2) 0.0369(2) 0.3309(3) 0.0414(8) Uani 0.50 1 d P A -1
H18A H 1.1780 0.0849 0.3317 0.050 Uiso 0.50 1 calc PR A -1
H18B H 1.1372 0.0139 0.2530 0.050 Uiso 0.50 1 calc PR A -1
C19 C 1.3174(3) 0.0414(2) 0.5747(4) 0.0484(9) Uani 0.50 1 d P A -1
H19A H 1.3420 0.0197 0.6585 0.058 Uiso 0.50 1 calc PR A -1
H19B H 1.2970 0.0887 0.5735 0.058 Uiso 0.50 1 calc PR A -1
C20 C 1.2589(3) -0.07046(18) 0.4604(4) 0.0419(8) Uani 0.50 1 d P A -1
H20A H 1.2033 -0.0962 0.3841 0.050 Uiso 0.50 1 calc PR A -1
H20B H 1.2796 -0.0935 0.5412 0.050 Uiso 0.50 1 calc PR A -1
C24 C 1.3623(6) 0.0753(4) 0.4378(9) 0.0519(16) Uani 0.50 1 d P A -1
H24A H 1.4147 0.0761 0.4323 0.062 Uiso 0.50 1 calc PR A -1
H24B H 1.3427 0.1232 0.4343 0.062 Uiso 0.50 1 calc PR A -1
C25 C 1.4264(6) -0.0297(6) 0.5701(11) 0.060(2) Uani 0.50 1 d P A -1
H25A H 1.4490 -0.0505 0.6536 0.072 Uiso 0.50 1 calc PR A -1
H25B H 1.4807 -0.0313 0.5686 0.072 Uiso 0.50 1 calc PR A -1
C26 C 1.3058(6) -0.0378(5) 0.3265(10) 0.0461(16) Uani 0.50 1 d P A -1
H26A H 1.3573 -0.0388 0.3193 0.055 Uiso 0.50 1 calc PR A -1
H26B H 1.2494 -0.0636 0.2516 0.055 Uiso 0.50 1 calc PR A -1
C17 C 1.22859(15) 0.0000 0.4572(2) 0.0317(5) Uani 1 2 d S . .
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 O1 72.68(7) 5_756 .
O1 Mg1 N1 110.49(5) 5_756 6
O1 Mg1 N1 132.46(4) . 6
O1 Mg1 N1 110.49(5) 5_756 .
O1 Mg1 N1 132.46(4) . .
N1 Mg1 N1 92.29(7) 6 .
O1 Mg1 N2 130.69(7) 5_756 .
O1 Mg1 N2 58.02(6) . .
N1 Mg1 N2 103.01(5) 6 .
N1 Mg1 N2 103.01(5) . .
C16 O1 Mg1 154.01(17) . 2_756
C16 O1 Mg1 98.67(15) . .
Mg1 O1 Mg1 107.32(7) 2_756 .
C2 N1 C4 116.93(12) . .
C2 N1 Mg1 116.05(10) . .
C4 N1 Mg1 126.40(10) . .
C16 N2 C17 120.16(19) . .
C16 N2 Mg1 84.11(14) . .
C17 N2 Mg1 155.73(14) . .
C26 C21 C24 110.1(9) . .
C26 C21 C18 109.5(5) . .
C24 C21 C18 108.5(7) . .
C26 C21 H21 109.6 . .
C24 C21 H21 109.6 . .
C18 C21 H21 109.6 . .
C24 C22 C25 110.0(10) . .
C24 C22 C19 110.0(6) . .
C25 C22 C19 105.8(7) . .
C24 C22 H22 110.3 . .
C25 C22 H22 110.3 . .
C19 C22 H22 110.3 . .
C26 C23 C20 107.4(6) . .
C26 C23 C25 109.1(7) . .
C20 C23 C25 109.4(6) . .
C26 C23 H23 110.3 . .
C20 C23 H23 110.3 . .
C25 C23 H23 110.3 . .
C2 C1 C2 129.9(2) 6 .
C2 C1 H1 115.0 6 .
C2 C1 H1 115.0 . .
N1 C2 C1 124.31(15) . .
N1 C2 C3 120.10(14) . .
C1 C2 C3 115.58(15) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C5 C4 C9 120.38(14) . .
C5 C4 N1 120.68(13) . .
C9 C4 N1 118.93(14) . .
C6 C5 C4 118.66(16) . .
C6 C5 C10 119.25(15) . .
C4 C5 C10 122.07(14) . .
C7 C6 C5 121.18(17) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C8 C7 C6 119.83(17) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C7 C8 C9 121.49(17) . .
C7 C8 H8 119.3 . .
C9 C8 H8 119.3 . .
C8 C9 C4 118.42(16) . .
C8 C9 C13 120.10(15) . .
C4 C9 C13 121.48(15) . .
C5 C10 C11 110.05(15) . .
C5 C10 C12 113.20(15) . .
C11 C10 C12 110.09(16) . .
C5 C10 H10 107.8 . .
C11 C10 H10 107.8 . .
C12 C10 H10 107.8 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C15 C13 C9 111.75(16) . .
C15 C13 C14 110.05(19) . .
C9 C13 C14 112.43(17) . .
C15 C13 H13 107.5 . .
C9 C13 H13 107.5 . .
C14 C13 H13 107.5 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N2 C16 O1 119.2(2) . .
N2 C16 H16 120.4 . .
O1 C16 H16 120.4 . .
C17 C18 C21 110.2(4) . .
C17 C18 H18A 109.6 . .
C21 C18 H18A 109.6 . .
C17 C18 H18B 109.6 . .
C21 C18 H18B 109.6 . .
H18A C18 H18B 108.1 . .
C17 C19 C22 110.3(4) . .
C17 C19 H19A 109.6 . .
C22 C19 H19A 109.6 . .
C17 C19 H19B 109.6 . .
C22 C19 H19B 109.6 . .
H19A C19 H19B 108.1 . .
C17 C20 C23 111.2(4) . .
C17 C20 H20A 109.4 . .
C23 C20 H20A 109.4 . .
C17 C20 H20B 109.4 . .
C23 C20 H20B 109.4 . .
H20A C20 H20B 108.0 . .
C22 C24 C21 110.9(7) . .
C22 C24 H24A 109.5 . .
C21 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 108.1 . .
C22 C25 C23 112.4(10) . .
C22 C25 H25A 109.1 . .
C23 C25 H25A 109.1 . .
C22 C25 H25B 109.1 . .
C23 C25 H25B 109.1 . .
H25A C25 H25B 107.9 . .
C21 C26 C23 109.5(9) . .
C21 C26 H26A 109.8 . .
C23 C26 H26A 109.8 . .
C21 C26 H26B 109.8 . .
C23 C26 H26B 109.8 . .
H26A C26 H26B 108.2 . .
C20 C17 C20 138.6(3) . 6
C20 C17 N2 110.64(15) . .
C20 C17 N2 110.65(15) 6 .
C20 C17 C18 110.2(2) . .
C20 C17 C18 58.3(2) 6 .
N2 C17 C18 107.66(18) . .
C20 C17 C18 58.3(2) . 6
C20 C17 C18 110.2(2) 6 6
N2 C17 C18 107.66(18) . 6
C18 C17 C18 55.4(3) . 6
C20 C17 C19 109.4(3) . .
C20 C17 C19 50.6(2) 6 .
N2 C17 C19 112.72(19) . .
C18 C17 C19 106.1(2) . .
C18 C17 C19 139.3(2) 6 .
C20 C17 C19 50.6(2) . 6
C20 C17 C19 109.4(3) 6 6
N2 C17 C19 112.72(19) . 6
C18 C17 C19 139.3(2) . 6
C18 C17 C19 106.1(2) 6 6
C19 C17 C19 62.2(3) . 6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 2.0013(18) 5_756
Mg1 O1 2.0785(18) .
Mg1 N1 2.0839(13) 6
Mg1 N1 2.0839(13) .
Mg1 N2 2.4344(18) .
O1 C16 1.312(3) .
O1 Mg1 2.0013(18) 2_756
N1 C2 1.333(2) .
N1 C4 1.446(2) .
N2 C16 1.250(3) .
N2 C17 1.486(3) .
C21 C26 1.516(6) .
C21 C24 1.514(14) .
C21 C18 1.538(6) .
C21 H21 1.0000 .
C22 C24 1.501(14) .
C22 C25 1.495(8) .
C22 C19 1.555(8) .
C22 H22 1.0000 .
C23 C26 1.544(14) .
C23 C20 1.542(7) .
C23 C25 1.511(15) .
C23 H23 1.0000 .
C1 C2 1.4042(19) 6
C1 C2 1.4042(19) .
C1 H1 0.9500 .
C2 C3 1.518(2) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.404(2) .
C4 C9 1.412(2) .
C5 C6 1.398(2) .
C5 C10 1.516(2) .
C6 C7 1.378(3) .
C6 H6 0.9500 .
C7 C8 1.375(3) .
C7 H7 0.9500 .
C8 C9 1.394(2) .
C8 H8 0.9500 .
C9 C13 1.518(2) .
C10 C11 1.522(3) .
C10 C12 1.534(3) .
C10 H10 1.0000 .
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 C15 1.514(3) .
C13 C14 1.528(3) .
C13 H13 1.0000 .
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 H16 0.9500 .
C18 C17 1.549(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C17 1.563(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C17 1.470(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C17 C20 1.470(4) 6
C17 C18 1.549(4) 6
C17 C19 1.563(4) 6
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 O1 C16 180.0 5_756 .
N1 Mg1 O1 C16 77.78(7) 6 .
N1 Mg1 O1 C16 -77.78(7) . .
N2 Mg1 O1 C16 0.0 . .
O1 Mg1 O1 Mg1 0.0 5_756 2_756
N1 Mg1 O1 Mg1 -102.22(7) 6 2_756
N1 Mg1 O1 Mg1 102.22(7) . 2_756
N2 Mg1 O1 Mg1 180.0 . 2_756
O1 Mg1 N1 C2 -151.06(10) 5_756 .
O1 Mg1 N1 C2 124.04(11) . .
N1 Mg1 N1 C2 -38.17(13) 6 .
N2 Mg1 N1 C2 65.74(11) . .
O1 Mg1 N1 C4 38.24(13) 5_756 .
O1 Mg1 N1 C4 -46.66(15) . .
N1 Mg1 N1 C4 151.13(9) 6 .
N2 Mg1 N1 C4 -104.96(12) . .
O1 Mg1 N2 C16 0.0 5_756 .
O1 Mg1 N2 C16 0.0 . .
N1 Mg1 N2 C16 -132.26(4) 6 .
N1 Mg1 N2 C16 132.26(4) . .
O1 Mg1 N2 C17 179.999(1) 5_756 .
O1 Mg1 N2 C17 180.0 . .
N1 Mg1 N2 C17 47.74(4) 6 .
N1 Mg1 N2 C17 -47.74(4) . .
C4 N1 C2 C1 -168.85(15) . .
Mg1 N1 C2 C1 19.5(2) . .
C4 N1 C2 C3 9.7(2) . .
Mg1 N1 C2 C3 -161.92(11) . .
C2 C1 C2 N1 14.6(3) 6 .
C2 C1 C2 C3 -163.97(17) 6 .
C2 N1 C4 C5 -84.03(18) . .
Mg1 N1 C4 C5 86.60(16) . .
C2 N1 C4 C9 95.60(17) . .
Mg1 N1 C4 C9 -93.77(16) . .
C9 C4 C5 C6 -0.9(2) . .
N1 C4 C5 C6 178.69(15) . .
C9 C4 C5 C10 177.26(15) . .
N1 C4 C5 C10 -3.1(2) . .
C4 C5 C6 C7 -1.2(3) . .
C10 C5 C6 C7 -179.46(17) . .
C5 C6 C7 C8 2.1(3) . .
C6 C7 C8 C9 -0.8(3) . .
C7 C8 C9 C4 -1.3(3) . .
C7 C8 C9 C13 179.52(17) . .
C5 C4 C9 C8 2.2(2) . .
N1 C4 C9 C8 -177.47(14) . .
C5 C4 C9 C13 -178.66(15) . .
N1 C4 C9 C13 1.7(2) . .
C6 C5 C10 C11 72.5(2) . .
C4 C5 C10 C11 -105.68(18) . .
C6 C5 C10 C12 -51.2(2) . .
C4 C5 C10 C12 130.66(18) . .
C8 C9 C13 C15 87.3(2) . .
C4 C9 C13 C15 -91.8(2) . .
C8 C9 C13 C14 -37.0(2) . .
C4 C9 C13 C14 143.84(18) . .
C17 N2 C16 O1 180.0 . .
Mg1 N2 C16 O1 0.0 . .
Mg1 O1 C16 N2 180.000(1) 2_756 .
Mg1 O1 C16 N2 0.0 . .
C26 C21 C18 C17 57.1(10) . .
C24 C21 C18 C17 -63.0(7) . .
C24 C22 C19 C17 58.6(7) . .
C25 C22 C19 C17 -60.3(10) . .
C26 C23 C20 C17 -61.5(7) . .
C25 C23 C20 C17 56.9(7) . .
C25 C22 C24 C21 57.4(8) . .
C19 C22 C24 C21 -58.8(8) . .
C26 C21 C24 C22 -59.1(8) . .
C18 C21 C24 C22 60.7(8) . .
C24 C22 C25 C23 -57.4(7) . .
C19 C22 C25 C23 61.4(11) . .
C26 C23 C25 C22 57.2(9) . .
C20 C23 C25 C22 -60.1(9) . .
C24 C21 C26 C23 58.7(5) . .
C18 C21 C26 C23 -60.5(10) . .
C20 C23 C26 C21 61.3(8) . .
C25 C23 C26 C21 -57.2(7) . .
C23 C20 C17 C20 -5.3(8) . 6
C23 C20 C17 N2 178.3(4) . .
C23 C20 C17 C18 59.3(5) . .
C23 C20 C17 C18 79.8(5) . 6
C23 C20 C17 C19 -57.0(5) . .
C23 C20 C17 C19 -78.7(5) . 6
C16 N2 C17 C20 88.7(2) . .
Mg1 N2 C17 C20 -91.3(2) . .
C16 N2 C17 C20 -88.7(2) . 6
Mg1 N2 C17 C20 91.3(2) . 6
C16 N2 C17 C18 -150.78(17) . .
Mg1 N2 C17 C18 29.22(17) . .
C16 N2 C17 C18 150.78(17) . 6
Mg1 N2 C17 C18 -29.22(17) . 6
C16 N2 C17 C19 -34.06(19) . .
Mg1 N2 C17 C19 145.94(19) . .
C16 N2 C17 C19 34.07(19) . 6
Mg1 N2 C17 C19 -145.93(19) . 6
C21 C18 C17 C20 -56.6(5) . .
C21 C18 C17 C20 78.8(5) . 6
C21 C18 C17 N2 -177.4(5) . .
C21 C18 C17 C18 -77.8(5) . 6
C21 C18 C17 C19 61.7(5) . .
C21 C18 C17 C19 -4.3(7) . 6
C22 C19 C17 C20 60.0(5) . .
C22 C19 C17 C20 -77.9(5) . 6
C22 C19 C17 N2 -176.5(4) . .
C22 C19 C17 C18 -58.9(5) . .
C22 C19 C17 C18 -3.6(7) . 6
C22 C19 C17 C19 78.8(5) . 6
