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#$Date: 2025-08-20 15:05:43 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301829 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/33/4063338.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_4063338
loop_
_publ_author_name
'Merle Arrowsmith'
'Michael S. Hill'
'Gabriele Kociok-Kḧon'
_publ_section_title
;
 Dearomatization and C--H Deprotonation with Heavier Group 2 Alkyls: Does
 Size Matter?
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4203
_journal_page_last               4206
_journal_paper_doi               10.1021/om100649z
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C41 H57 Mg N3 O2'
_chemical_formula_sum            'C41 H57 Mg N3 O2'
_chemical_formula_weight         648.21
_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                 101.9072(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3851(2)
_cell_length_b                   17.0663(4)
_cell_length_c                   19.7459(5)
_cell_measurement_reflns_used    22865
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     3754.11(15)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL97 -Program for Crystal Structure Analysis (Release 97-2). 
 Sheldrick, G.M., Institüt für Anorganische Chemie der Universität, 
 Tammanstrasse 4, D-3400 Göttingen, Germany, 1998 
;
_computing_structure_solution
; 
 SIR2004- Version 1.0 Burla M.C., Caliandro R., Camalli M., Carrazzoni B., 
 Cascarano G.L., De Caro L., Giacovazzo C. , Polidori G., Spagna R. 
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '178 1.7 degree images with ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45139
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.67
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabloid
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0615
_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)+(0.0750P)²+2.2683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                5711
_reflns_number_total             8530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100649z_si_002.cif
_cod_data_source_block           h09msh10
_cod_original_cell_volume        3754.10(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4063338
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg Mg 0.86636(6) 0.19595(4) 0.78573(3) 0.02626(17) Uani 1 1 d . . .
N1 N 0.96031(15) 0.23113(10) 0.70927(9) 0.0288(4) Uani 1 1 d . . .
N2 N 0.75670(14) 0.27974(10) 0.72843(9) 0.0264(4) Uani 1 1 d . . .
N3 N 0.75173(15) 0.23069(10) 0.85230(9) 0.0286(4) Uani 1 1 d . . .
C1 C 1.08092(18) 0.21324(13) 0.70435(11) 0.0311(4) Uani 1 1 d . . .
C2 C 1.1762(2) 0.25626(15) 0.74545(12) 0.0396(5) Uani 1 1 d . . .
C3 C 1.1525(2) 0.3291(2) 0.78502(17) 0.0619(9) Uani 1 1 d . . .
H3 H 1.0662 0.3287 0.7887 0.074 Uiso 1 1 calc R . .
C4 C 1.2302(4) 0.3312(3) 0.85879(19) 0.0913(13) Uani 1 1 d . . .
H4A H 1.2129 0.3791 0.8823 0.137 Uiso 1 1 calc R . .
H4B H 1.3153 0.3303 0.8563 0.137 Uiso 1 1 calc R . .
H4C H 1.2119 0.2854 0.8847 0.137 Uiso 1 1 calc R . .
C5 C 1.1747(4) 0.4029(2) 0.7454(2) 0.0926(13) Uani 1 1 d . . .
H5A H 1.1282 0.3999 0.6978 0.139 Uiso 1 1 calc R . .
H5B H 1.2604 0.4069 0.7448 0.139 Uiso 1 1 calc R . .
H5C H 1.1498 0.4492 0.7683 0.139 Uiso 1 1 calc R . .
C6 C 1.2939(2) 0.23150(17) 0.74809(13) 0.0470(6) Uani 1 1 d . . .
H6 H 1.3583 0.2591 0.7764 0.056 Uiso 1 1 calc R . .
C7 C 1.3185(2) 0.16760(17) 0.71041(14) 0.0481(6) Uani 1 1 d . . .
H7 H 1.3991 0.1507 0.7139 0.058 Uiso 1 1 calc R . .
C8 C 1.2264(2) 0.12858(15) 0.66792(14) 0.0451(6) Uani 1 1 d . . .
H8 H 1.2444 0.0857 0.6411 0.054 Uiso 1 1 calc R . .
C9 C 1.1065(2) 0.15051(13) 0.66324(12) 0.0360(5) Uani 1 1 d . . .
C10 C 1.0077(2) 0.10642(15) 0.61493(14) 0.0471(6) Uani 1 1 d . . .
H10 H 0.9292 0.1288 0.6206 0.057 Uiso 1 1 calc R . .
C11 C 1.0162(3) 0.1165(2) 0.53886(15) 0.0646(8) Uani 1 1 d . . .
H11A H 1.0195 0.1724 0.5281 0.097 Uiso 1 1 calc R . .
H11B H 0.9456 0.0929 0.5090 0.097 Uiso 1 1 calc R . .
H11C H 1.0890 0.0906 0.5309 0.097 Uiso 1 1 calc R . .
C12 C 1.0072(4) 0.0196(2) 0.6319(2) 0.0805(11) Uani 1 1 d . . .
H12A H 0.9424 -0.0064 0.5992 0.121 Uiso 1 1 calc R . .
H12B H 0.9945 0.0128 0.6791 0.121 Uiso 1 1 calc R . .
H12C H 1.0844 -0.0036 0.6282 0.121 Uiso 1 1 calc R . .
C13 C 0.89790(18) 0.27566(12) 0.65565(11) 0.0301(4) Uani 1 1 d . . .
C14 C 0.9364(2) 0.30366(15) 0.59971(12) 0.0404(5) Uani 1 1 d . . .
H14A H 1.0158 0.2929 0.5942 0.048 Uiso 1 1 calc R . .
H14B H 0.8840 0.3340 0.5660 0.048 Uiso 1 1 calc R . .
C15 C 0.77568(18) 0.29746(12) 0.66549(10) 0.0286(4) Uani 1 1 d . . .
C16 C 0.6855(2) 0.33337(13) 0.61721(12) 0.0362(5) Uani 1 1 d . . .
H16 H 0.6972 0.3457 0.5722 0.043 Uiso 1 1 calc R . .
C17 C 0.5781(2) 0.35069(14) 0.63644(12) 0.0397(5) Uani 1 1 d . . .
H17 H 0.5144 0.3734 0.6037 0.048 Uiso 1 1 calc R . .
C18 C 0.56257(18) 0.33530(13) 0.70265(12) 0.0352(5) Uani 1 1 d . . .
H18 H 0.4896 0.3486 0.7161 0.042 Uiso 1 1 calc R . .
C19 C 0.65586(17) 0.29981(12) 0.74951(11) 0.0280(4) Uani 1 1 d . . .
C20 C 0.65969(17) 0.28086(12) 0.82343(11) 0.0287(4) Uani 1 1 d . . .
C21 C 0.57895(19) 0.31698(14) 0.85527(13) 0.0381(5) Uani 1 1 d . . .
H21A H 0.5823 0.3087 0.9032 0.046 Uiso 1 1 calc R . .
H21B H 0.5194 0.3504 0.8295 0.046 Uiso 1 1 calc R . .
C22 C 0.75624(17) 0.21704(13) 0.92416(11) 0.0296(4) Uani 1 1 d . . .
C23 C 0.68960(18) 0.15529(13) 0.94594(11) 0.0319(4) Uani 1 1 d . . .
C24 C 0.6046(2) 0.10457(14) 0.89495(13) 0.0408(5) Uani 1 1 d . . .
H24 H 0.6160 0.1174 0.8473 0.049 Uiso 1 1 calc R . .
C25 C 0.4734(2) 0.12168(19) 0.89790(16) 0.0569(7) Uani 1 1 d . . .
H25A H 0.4202 0.0898 0.8632 0.085 Uiso 1 1 calc R . .
H25B H 0.4562 0.1773 0.8883 0.085 Uiso 1 1 calc R . .
H25C H 0.4599 0.1089 0.9441 0.085 Uiso 1 1 calc R . .
C26 C 0.6301(3) 0.01699(17) 0.90769(17) 0.0624(8) Uani 1 1 d . . .
H26A H 0.7133 0.0058 0.9047 0.094 Uiso 1 1 calc R . .
H26B H 0.5755 -0.0137 0.8727 0.094 Uiso 1 1 calc R . .
H26C H 0.6179 0.0029 0.9538 0.094 Uiso 1 1 calc R . .
C27 C 0.69780(19) 0.14258(14) 1.01640(12) 0.0372(5) Uani 1 1 d . . .
H27 H 0.6535 0.1009 1.0309 0.045 Uiso 1 1 calc R . .
C28 C 0.7688(2) 0.18907(15) 1.06584(12) 0.0407(5) Uani 1 1 d . . .
H28 H 0.7735 0.1794 1.1137 0.049 Uiso 1 1 calc R . .
C29 C 0.8332(2) 0.25003(15) 1.04461(12) 0.0398(5) Uani 1 1 d . . .
H29 H 0.8823 0.2820 1.0785 0.048 Uiso 1 1 calc R . .
C30 C 0.82745(18) 0.26556(13) 0.97470(11) 0.0335(5) Uani 1 1 d . . .
C31 C 0.8954(2) 0.33605(15) 0.95471(13) 0.0443(6) Uani 1 1 d . . .
H31 H 0.8830 0.3377 0.9031 0.053 Uiso 1 1 calc R . .
C32 C 0.8470(3) 0.41200(18) 0.9791(2) 0.0740(10) Uani 1 1 d . . .
H32A H 0.8933 0.4564 0.9671 0.111 Uiso 1 1 calc R . .
H32B H 0.8541 0.4102 1.0294 0.111 Uiso 1 1 calc R . .
H32C H 0.7624 0.4182 0.9565 0.111 Uiso 1 1 calc R . .
C33 C 1.0297(3) 0.3310(2) 0.9844(2) 0.0819(11) Uani 1 1 d . . .
H33A H 1.0697 0.3772 0.9701 0.123 Uiso 1 1 calc R . .
H33B H 1.0621 0.2836 0.9672 0.123 Uiso 1 1 calc R . .
H33C H 1.0436 0.3292 1.0351 0.123 Uiso 1 1 calc R . .
O1 O 0.77543(15) 0.09736(9) 0.73760(8) 0.0393(4) Uani 1 1 d . . .
C34 C 0.7859(3) 0.01733(15) 0.76096(17) 0.0595(8) Uani 1 1 d . . .
H34A H 0.7838 0.0148 0.8108 0.071 Uiso 1 1 calc R . .
H34B H 0.8629 -0.0052 0.7544 0.071 Uiso 1 1 calc R . .
C35 C 0.6839(3) -0.02747(19) 0.7200(2) 0.0732(10) Uani 1 1 d . . .
H35A H 0.7109 -0.0612 0.6853 0.088 Uiso 1 1 calc R . .
H35B H 0.6458 -0.0608 0.7504 0.088 Uiso 1 1 calc R . .
C36 C 0.5998(3) 0.03314(18) 0.6858(2) 0.0714(10) Uani 1 1 d . . .
H36A H 0.5413 0.0471 0.7146 0.086 Uiso 1 1 calc R . .
H36B H 0.5553 0.0147 0.6401 0.086 Uiso 1 1 calc R . .
C37 C 0.6779(3) 0.10229(17) 0.67764(16) 0.0595(8) Uani 1 1 d . . .
H37A H 0.7081 0.0984 0.6342 0.071 Uiso 1 1 calc R . .
H37B H 0.6332 0.1521 0.6775 0.071 Uiso 1 1 calc R . .
O2 O 0.99671(14) 0.13074(10) 0.85140(8) 0.0404(4) Uani 1 1 d . . .
C38 C 0.9949(3) 0.1061(2) 0.92101(14) 0.0655(9) Uani 1 1 d . . .
H38A H 0.9202 0.0769 0.9222 0.079 Uiso 1 1 calc R . .
H38B H 0.9997 0.1520 0.9521 0.079 Uiso 1 1 calc R . .
C39 C 1.1019(4) 0.0546(2) 0.94268(16) 0.0915(14) Uani 1 1 d . . .
H39A H 1.1659 0.0828 0.9751 0.110 Uiso 1 1 calc R . .
H39B H 1.0800 0.0072 0.9662 0.110 Uiso 1 1 calc R . .
C40 C 1.1433(3) 0.0331(2) 0.87998(19) 0.0729(10) Uani 1 1 d . . .
H40A H 1.2320 0.0305 0.8891 0.088 Uiso 1 1 calc R . .
H40B H 1.1104 -0.0185 0.8626 0.088 Uiso 1 1 calc R . .
C41 C 1.0994(3) 0.0940(2) 0.83066(18) 0.0716(10) Uani 1 1 d . . .
H41A H 1.0750 0.0715 0.7837 0.086 Uiso 1 1 calc R . .
H41B H 1.1631 0.1333 0.8301 0.086 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'
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
N2 Mg O2 168.70(8) . . ?
N2 Mg O1 96.93(7) . . ?
O2 Mg O1 94.31(7) . . ?
N2 Mg N1 75.54(7) . . ?
O2 Mg N1 101.33(7) . . ?
O1 Mg N1 100.35(7) . . ?
N2 Mg N3 76.53(7) . . ?
O2 Mg N3 102.39(7) . . ?
O1 Mg N3 101.30(7) . . ?
N1 Mg N3 146.34(7) . . ?
C13 N1 C1 114.61(17) . . ?
C13 N1 Mg 116.77(13) . . ?
C1 N1 Mg 128.60(13) . . ?
C15 N2 C19 122.80(17) . . ?
C15 N2 Mg 117.89(13) . . ?
C19 N2 Mg 117.61(13) . . ?
C20 N3 C22 112.31(16) . . ?
C20 N3 Mg 115.42(13) . . ?
C22 N3 Mg 132.07(13) . . ?
C9 C1 C2 119.9(2) . . ?
C9 C1 N1 121.12(19) . . ?
C2 C1 N1 118.84(19) . . ?
C6 C2 C1 118.7(2) . . ?
C6 C2 C3 119.9(2) . . ?
C1 C2 C3 121.4(2) . . ?
C2 C3 C5 110.1(3) . . ?
C2 C3 C4 112.1(3) . . ?
C5 C3 C4 109.9(3) . . ?
C2 C3 H3 108.2 . . ?
C5 C3 H3 108.2 . . ?
C4 C3 H3 108.2 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C2 121.3(2) . . ?
C7 C6 H6 119.4 . . ?
C2 C6 H6 119.4 . . ?
C8 C7 C6 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 121.5(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C1 118.7(2) . . ?
C8 C9 C10 119.7(2) . . ?
C1 C9 C10 121.6(2) . . ?
C9 C10 C12 112.4(3) . . ?
C9 C10 C11 111.9(2) . . ?
C12 C10 C11 109.2(2) . . ?
C9 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
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 . . ?
C14 C13 N1 128.2(2) . . ?
C14 C13 C15 119.02(19) . . ?
N1 C13 C15 112.65(17) . . ?
C13 C14 H14A 120.0 . . ?
C13 C14 H14B 120.0 . . ?
H14A C14 H14B 120.0 . . ?
N2 C15 C16 119.84(19) . . ?
N2 C15 C13 113.46(17) . . ?
C16 C15 C13 126.70(19) . . ?
C17 C16 C15 118.4(2) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 118.8(2) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
N2 C19 C18 119.18(19) . . ?
N2 C19 C20 113.25(17) . . ?
C18 C19 C20 127.57(19) . . ?
C21 C20 N3 128.0(2) . . ?
C21 C20 C19 117.92(19) . . ?
N3 C20 C19 113.94(17) . . ?
C20 C21 H21A 120.0 . . ?
C20 C21 H21B 120.0 . . ?
H21A C21 H21B 120.0 . . ?
C30 C22 C23 119.07(19) . . ?
C30 C22 N3 120.18(18) . . ?
C23 C22 N3 120.75(18) . . ?
C27 C23 C22 119.3(2) . . ?
C27 C23 C24 118.5(2) . . ?
C22 C23 C24 122.13(19) . . ?
C23 C24 C26 112.0(2) . . ?
C23 C24 C25 111.0(2) . . ?
C26 C24 C25 109.4(2) . . ?
C23 C24 H24 108.1 . . ?
C26 C24 H24 108.1 . . ?
C25 C24 H24 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C23 121.7(2) . . ?
C28 C27 H27 119.2 . . ?
C23 C27 H27 119.2 . . ?
C27 C28 C29 119.1(2) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C30 121.5(2) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C22 119.3(2) . . ?
C29 C30 C31 118.9(2) . . ?
C22 C30 C31 121.74(19) . . ?
C33 C31 C32 109.0(3) . . ?
C33 C31 C30 112.2(2) . . ?
C32 C31 C30 110.6(2) . . ?
C33 C31 H31 108.3 . . ?
C32 C31 H31 108.3 . . ?
C30 C31 H31 108.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 O1 C37 108.41(19) . . ?
C34 O1 Mg 128.01(15) . . ?
C37 O1 Mg 123.16(15) . . ?
O1 C34 C35 108.1(2) . . ?
O1 C34 H34A 110.1 . . ?
C35 C34 H34A 110.1 . . ?
O1 C34 H34B 110.1 . . ?
C35 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
C36 C35 C34 104.5(2) . . ?
C36 C35 H35A 110.9 . . ?
C34 C35 H35A 110.9 . . ?
C36 C35 H35B 110.9 . . ?
C34 C35 H35B 110.9 . . ?
H35A C35 H35B 108.9 . . ?
C35 C36 C37 104.9(2) . . ?
C35 C36 H36A 110.8 . . ?
C37 C36 H36A 110.8 . . ?
C35 C36 H36B 110.8 . . ?
C37 C36 H36B 110.8 . . ?
H36A C36 H36B 108.9 . . ?
O1 C37 C36 103.7(2) . . ?
O1 C37 H37A 111.0 . . ?
C36 C37 H37A 111.0 . . ?
O1 C37 H37B 111.0 . . ?
C36 C37 H37B 111.0 . . ?
H37A C37 H37B 109.0 . . ?
C38 O2 C41 108.20(19) . . ?
C38 O2 Mg 127.00(15) . . ?
C41 O2 Mg 124.42(16) . . ?
O2 C38 C39 105.9(2) . . ?
O2 C38 H38A 110.6 . . ?
C39 C38 H38A 110.6 . . ?
O2 C38 H38B 110.6 . . ?
C39 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?
C40 C39 C38 107.0(2) . . ?
C40 C39 H39A 110.3 . . ?
C38 C39 H39A 110.3 . . ?
C40 C39 H39B 110.3 . . ?
C38 C39 H39B 110.3 . . ?
H39A C39 H39B 108.6 . . ?
C41 C40 C39 105.3(3) . . ?
C41 C40 H40A 110.7 . . ?
C39 C40 H40A 110.7 . . ?
C41 C40 H40B 110.7 . . ?
C39 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
C40 C41 O2 107.9(2) . . ?
C40 C41 H41A 110.1 . . ?
O2 C41 H41A 110.1 . . ?
C40 C41 H41B 110.1 . . ?
O2 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
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
Mg N2 2.0739(17) . ?
Mg O2 2.0804(16) . ?
Mg O1 2.0977(17) . ?
Mg N1 2.1096(18) . ?
Mg N3 2.1190(18) . ?
N1 C13 1.376(3) . ?
N1 C1 1.430(3) . ?
N2 C15 1.339(3) . ?
N2 C19 1.344(3) . ?
N3 C20 1.382(3) . ?
N3 C22 1.428(3) . ?
C1 C9 1.410(3) . ?
C1 C2 1.418(3) . ?
C2 C6 1.396(3) . ?
C2 C3 1.522(4) . ?
C3 C5 1.531(5) . ?
C3 C4 1.541(5) . ?
C3 H3 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.381(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.400(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.516(3) . ?
C10 C12 1.519(4) . ?
C10 C11 1.534(4) . ?
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 C14 1.357(3) . ?
C13 C15 1.491(3) . ?
C14 H14A 0.9500 . ?
C14 H14B 0.9500 . ?
C15 C16 1.391(3) . ?
C16 C17 1.384(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.487(3) . ?
C20 C21 1.363(3) . ?
C21 H21A 0.9500 . ?
C21 H21B 0.9500 . ?
C22 C30 1.416(3) . ?
C22 C23 1.416(3) . ?
C23 C27 1.392(3) . ?
C23 C24 1.516(3) . ?
C24 C26 1.533(4) . ?
C24 C25 1.535(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.526(3) . ?
C31 C33 1.522(4) . ?
C31 C32 1.525(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O1 C34 1.439(3) . ?
O1 C37 1.449(3) . ?
C34 C35 1.483(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.475(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.506(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
O2 C38 1.442(3) . ?
O2 C41 1.458(3) . ?
C38 C39 1.491(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.460(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.442(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168331974
