#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:08:11 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285958 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713888.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_7713888
loop_
_publ_author_name
'Brouillet, Etienne Volcan'
'Brown, Scott'
'Kennedy, Alan'
'Rae, Annabel'
'Walton, Heather'
'Robertson, Stuart Duncan'
_publ_section_title
;
 Atom economic access to cationic magnesium complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02669H
_journal_year                    2023
_chemical_formula_sum            'C40 H56 Mg N2 O'
_chemical_formula_weight         605.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-15 deposited with the CCDC.	2023-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                97.717(2)
_cell_angle_beta                 91.981(2)
_cell_angle_gamma                94.629(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2045(2)
_cell_length_b                   12.8235(3)
_cell_length_c                   15.2783(3)
_cell_measurement_reflns_used    25798
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.9160
_cell_measurement_theta_min      2.8970
_cell_volume                     1779.31(7)
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_publication_material  'SHELXL-2018 in WinGX'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53061
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         73.233
_diffrn_reflns_theta_min         2.922
_diffrn_source                   'microsource tube'
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.51a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       fragment
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0558P)²+0.8628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6302
_reflns_number_total             7114
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02669h2.cif
_cod_data_source_block           nacnacMgtol
_cod_database_code               7713888
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_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_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
Mg1 Mg 0.39171(5) 0.75967(3) 0.72095(3) 0.01737(12) Uani 1 1 d . . . . .
O1 O 0.57771(10) 0.72480(8) 0.65597(6) 0.0225(2) Uani 1 1 d . . . . .
N1 N 0.44939(12) 0.90809(9) 0.78855(8) 0.0188(2) Uani 1 1 d . . . . .
N2 N 0.41369(12) 0.68604(9) 0.83236(7) 0.0181(2) Uani 1 1 d . . . . .
C1 C 0.23316(15) 0.72841(11) 0.61347(9) 0.0210(3) Uani 1 1 d . . . . .
C2 C 0.20326(15) 0.62503(12) 0.57029(10) 0.0244(3) Uani 1 1 d . . . . .
H2 H 0.235940 0.568779 0.598274 0.029 Uiso 1 1 calc R U . . .
C3 C 0.12807(16) 0.60041(12) 0.48841(10) 0.0247(3) Uani 1 1 d . . . . .
H3 H 0.112633 0.528804 0.461895 0.030 Uiso 1 1 calc R U . . .
C4 C 0.07540(15) 0.67909(12) 0.44506(10) 0.0239(3) Uani 1 1 d . . . . .
C5 C 0.09894(16) 0.78263(12) 0.48703(10) 0.0247(3) Uani 1 1 d . . . . .
H5 H 0.061333 0.838060 0.460124 0.030 Uiso 1 1 calc R U . . .
C6 C 0.17713(16) 0.80608(11) 0.56819(10) 0.0237(3) Uani 1 1 d . . . . .
H6 H 0.193274 0.877888 0.594072 0.028 Uiso 1 1 calc R U . . .
C7 C -0.00465(17) 0.65152(14) 0.35581(10) 0.0302(3) Uani 1 1 d . . . . .
H7A H 0.020967 0.582510 0.327837 0.045 Uiso 1 1 calc R U . . .
H7B H 0.023297 0.705375 0.318248 0.045 Uiso 1 1 calc R U . . .
H7C H -0.110088 0.648800 0.363490 0.045 Uiso 1 1 calc R U . . .
C8 C 0.40548(15) 0.99757(10) 0.75013(9) 0.0195(3) Uani 1 1 d . . . . .
C9 C 0.26345(15) 1.02896(11) 0.76422(10) 0.0221(3) Uani 1 1 d . . . . .
C10 C 0.21257(16) 1.10466(12) 0.71634(10) 0.0257(3) Uani 1 1 d . . . . .
H10 H 0.116924 1.125709 0.725061 0.031 Uiso 1 1 calc R U . . .
C11 C 0.29799(17) 1.15006(12) 0.65629(11) 0.0278(3) Uani 1 1 d . . . . .
H11 H 0.260033 1.199558 0.622515 0.033 Uiso 1 1 calc R U . . .
C12 C 0.43928(17) 1.12246(12) 0.64608(10) 0.0262(3) Uani 1 1 d . . . . .
H12 H 0.499071 1.155365 0.606411 0.031 Uiso 1 1 calc R U . . .
C13 C 0.49582(15) 1.04748(11) 0.69268(9) 0.0217(3) Uani 1 1 d . . . . .
C14 C 0.65330(16) 1.02368(12) 0.67990(10) 0.0254(3) Uani 1 1 d . . . . .
H14 H 0.677578 0.971313 0.719932 0.030 Uiso 1 1 calc R U . . .
C15 C 0.67566(19) 0.97509(13) 0.58476(11) 0.0327(4) Uani 1 1 d . . . . .
H15A H 0.607547 0.912038 0.568949 0.049 Uiso 1 1 calc R U . . .
H15B H 0.776051 0.955456 0.579770 0.049 Uiso 1 1 calc R U . . .
H15C H 0.657690 1.026667 0.544618 0.049 Uiso 1 1 calc R U . . .
C16 C 0.75669(17) 1.12422(13) 0.70567(12) 0.0324(4) Uani 1 1 d . . . . .
H16A H 0.857957 1.106833 0.699876 0.049 Uiso 1 1 calc R U . . .
H16B H 0.742205 1.153638 0.767015 0.049 Uiso 1 1 calc R U . . .
H16C H 0.735815 1.176307 0.666535 0.049 Uiso 1 1 calc R U . . .
C17 C 0.11433(19) 1.07285(14) 0.89725(11) 0.0345(4) Uani 1 1 d . . . . .
H17A H 0.198518 1.120750 0.921893 0.052 Uiso 1 1 calc R U . . .
H17B H 0.065548 1.042393 0.945133 0.052 Uiso 1 1 calc R U . . .
H17C H 0.045880 1.112158 0.866877 0.052 Uiso 1 1 calc R U . . .
C18 C 0.16622(16) 0.98375(12) 0.83110(10) 0.0250(3) Uani 1 1 d . . . . .
H18 H 0.225006 0.938823 0.864774 0.030 Uiso 1 1 calc R U . . .
C19 C 0.03536(18) 0.91486(13) 0.78576(12) 0.0331(4) Uani 1 1 d . . . . .
H19A H -0.020615 0.956420 0.749492 0.050 Uiso 1 1 calc R U . . .
H19B H -0.026808 0.889328 0.830569 0.050 Uiso 1 1 calc R U . . .
H19C H 0.069264 0.854500 0.748036 0.050 Uiso 1 1 calc R U . . .
C20 C 0.33832(15) 0.58461(11) 0.83992(9) 0.0193(3) Uani 1 1 d . . . . .
C21 C 0.39951(15) 0.48980(11) 0.81058(9) 0.0215(3) Uani 1 1 d . . . . .
C22 C 0.32135(17) 0.39407(11) 0.81958(10) 0.0242(3) Uani 1 1 d . . . . .
H22 H 0.361742 0.329630 0.799833 0.029 Uiso 1 1 calc R U . . .
C23 C 0.18676(17) 0.39128(12) 0.85656(10) 0.0255(3) Uani 1 1 d . . . . .
H23 H 0.136516 0.325528 0.863759 0.031 Uiso 1 1 calc R U . . .
C24 C 0.12514(16) 0.48480(12) 0.88317(10) 0.0252(3) Uani 1 1 d . . . . .
H24 H 0.031482 0.482422 0.907449 0.030 Uiso 1 1 calc R U . . .
C25 C 0.19827(15) 0.58250(11) 0.87494(9) 0.0215(3) Uani 1 1 d . . . . .
C26 C 0.12792(16) 0.68429(12) 0.90450(11) 0.0268(3) Uani 1 1 d . . . . .
H26 H 0.164302 0.737907 0.866760 0.032 Uiso 1 1 calc R U . . .
C27 C 0.17151(19) 0.72815(14) 1.00045(13) 0.0390(4) Uani 1 1 d . . . . .
H27A H 0.141470 0.675659 1.038821 0.058 Uiso 1 1 calc R U . . .
H27B H 0.123463 0.792844 1.017416 0.058 Uiso 1 1 calc R U . . .
H27C H 0.277579 0.744119 1.006736 0.058 Uiso 1 1 calc R U . . .
C28 C -0.03888(18) 0.67039(14) 0.89235(13) 0.0360(4) Uani 1 1 d . . . . .
H28A H -0.066698 0.639031 0.831411 0.054 Uiso 1 1 calc R U . . .
H28B H -0.078123 0.739404 0.904583 0.054 Uiso 1 1 calc R U . . .
H28C H -0.078423 0.623869 0.933276 0.054 Uiso 1 1 calc R U . . .
C29 C 0.54613(17) 0.48657(11) 0.76718(10) 0.0258(3) Uani 1 1 d . . . . .
H29 H 0.588579 0.560941 0.767667 0.031 Uiso 1 1 calc R U . . .
C30 C 0.65454(18) 0.42840(14) 0.81692(13) 0.0363(4) Uani 1 1 d . . . . .
H30A H 0.665005 0.460448 0.878996 0.054 Uiso 1 1 calc R U . . .
H30B H 0.749544 0.433666 0.790050 0.054 Uiso 1 1 calc R U . . .
H30C H 0.618395 0.353892 0.813497 0.054 Uiso 1 1 calc R U . . .
C31 C 0.52491(19) 0.43471(13) 0.67073(11) 0.0334(4) Uani 1 1 d . . . . .
H31A H 0.483519 0.361530 0.668710 0.050 Uiso 1 1 calc R U . . .
H31B H 0.619320 0.435558 0.642964 0.050 Uiso 1 1 calc R U . . .
H31C H 0.458313 0.473870 0.638815 0.050 Uiso 1 1 calc R U . . .
C32 C 0.55247(16) 0.66881(12) 0.97086(10) 0.0258(3) Uani 1 1 d . . . . .
H32A H 0.468913 0.622284 0.984407 0.039 Uiso 1 1 calc R U . . .
H32B H 0.585198 0.718025 1.023877 0.039 Uiso 1 1 calc R U . . .
H32C H 0.632204 0.626233 0.951507 0.039 Uiso 1 1 calc R U . . .
C33 C 0.50773(14) 0.73053(11) 0.89777(9) 0.0195(3) Uani 1 1 d . . . . .
C34 C 0.57130(15) 0.83541(11) 0.90583(9) 0.0212(3) Uani 1 1 d . . . . .
H34 H 0.650441 0.851786 0.948344 0.025 Uiso 1 1 calc R U . . .
C35 C 0.53623(15) 0.91974(11) 0.86095(9) 0.0199(3) Uani 1 1 d . . . . .
C36 C 0.60200(17) 1.02827(12) 0.90155(10) 0.0271(3) Uani 1 1 d . . . . .
H36A H 0.694600 1.044594 0.874463 0.041 Uiso 1 1 calc R U . . .
H36B H 0.619452 1.029338 0.965318 0.041 Uiso 1 1 calc R U . . .
H36C H 0.534500 1.081107 0.891142 0.041 Uiso 1 1 calc R U . . .
C37 C 0.58172(16) 0.68000(12) 0.56295(9) 0.0243(3) Uani 1 1 d . . . . .
H37A H 0.535335 0.725213 0.524382 0.029 Uiso 1 1 calc R U . . .
H37B H 0.530223 0.608325 0.552276 0.029 Uiso 1 1 calc R U . . .
C38 C 0.74292(16) 0.67583(12) 0.54518(10) 0.0269(3) Uani 1 1 d . . . . .
H38A H 0.782671 0.740625 0.522591 0.032 Uiso 1 1 calc R U . . .
H38B H 0.759303 0.613566 0.502008 0.032 Uiso 1 1 calc R U . . .
C39 C 0.81205(16) 0.66744(12) 0.63614(10) 0.0253(3) Uani 1 1 d . . . . .
H39A H 0.799903 0.594157 0.650160 0.030 Uiso 1 1 calc R U . . .
H39B H 0.917096 0.692109 0.640227 0.030 Uiso 1 1 calc R U . . .
C40 C 0.72548(15) 0.74011(12) 0.69571(10) 0.0231(3) Uani 1 1 d . . . . .
H40A H 0.726953 0.721179 0.756440 0.028 Uiso 1 1 calc R U . . .
H40B H 0.765550 0.814484 0.698053 0.028 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.1719 0.1771 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O1 Mg1 N1 102.79(5) . . ?
O1 Mg1 N2 102.23(5) . . ?
N1 Mg1 N2 93.57(5) . . ?
O1 Mg1 C1 100.38(5) . . ?
N1 Mg1 C1 123.66(5) . . ?
N2 Mg1 C1 130.05(5) . . ?
C40 O1 C37 109.52(10) . . ?
C40 O1 Mg1 125.28(8) . . ?
C37 O1 Mg1 125.19(8) . . ?
C35 N1 C8 121.55(11) . . ?
C35 N1 Mg1 120.08(9) . . ?
C8 N1 Mg1 118.06(9) . . ?
C33 N2 C20 118.44(11) . . ?
C33 N2 Mg1 118.90(9) . . ?
C20 N2 Mg1 122.53(9) . . ?
C2 C1 C6 114.21(13) . . ?
C2 C1 Mg1 119.57(10) . . ?
C6 C1 Mg1 124.69(11) . . ?
C3 C2 C1 123.41(13) . . ?
C3 C2 H2 118.3 . . ?
C1 C2 H2 118.3 . . ?
C4 C3 C2 120.91(14) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 117.46(13) . . ?
C3 C4 C7 120.43(14) . . ?
C5 C4 C7 122.11(14) . . ?
C4 C5 C6 120.84(14) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 123.12(14) . . ?
C5 C6 H6 118.4 . . ?
C1 C6 H6 118.4 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 119.94(13) . . ?
C13 C8 N1 121.16(12) . . ?
C9 C8 N1 118.63(12) . . ?
C10 C9 C8 118.71(13) . . ?
C10 C9 C18 119.36(13) . . ?
C8 C9 C18 121.93(13) . . ?
C11 C10 C9 121.61(14) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C10 119.20(14) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 121.47(14) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C8 118.90(13) . . ?
C12 C13 C14 118.38(13) . . ?
C8 C13 C14 122.72(13) . . ?
C13 C14 C15 111.41(13) . . ?
C13 C14 C16 110.51(12) . . ?
C15 C14 C16 110.50(13) . . ?
C13 C14 H14 108.1 . . ?
C15 C14 H14 108.1 . . ?
C16 C14 H14 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C9 111.52(13) . . ?
C19 C18 C17 109.98(13) . . ?
C9 C18 C17 110.69(12) . . ?
C19 C18 H18 108.2 . . ?
C9 C18 H18 108.2 . . ?
C17 C18 H18 108.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 120.32(13) . . ?
C21 C20 N2 121.37(12) . . ?
C25 C20 N2 118.27(12) . . ?
C22 C21 C20 118.76(13) . . ?
C22 C21 C29 118.32(13) . . ?
C20 C21 C29 122.90(13) . . ?
C23 C22 C21 121.31(14) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 119.72(13) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 121.17(14) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C20 118.65(13) . . ?
C24 C25 C26 120.16(13) . . ?
C20 C25 C26 121.19(12) . . ?
C25 C26 C27 111.67(13) . . ?
C25 C26 C28 112.46(13) . . ?
C27 C26 C28 109.57(13) . . ?
C25 C26 H26 107.6 . . ?
C27 C26 H26 107.6 . . ?
C28 C26 H26 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 C31 110.27(13) . . ?
C21 C29 C30 112.21(12) . . ?
C31 C29 C30 109.93(13) . . ?
C21 C29 H29 108.1 . . ?
C31 C29 H29 108.1 . . ?
C30 C29 H29 108.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C34 124.35(12) . . ?
N2 C33 C32 120.59(12) . . ?
C34 C33 C32 115.06(12) . . ?
C35 C34 C33 130.34(13) . . ?
C35 C34 H34 114.8 . . ?
C33 C34 H34 114.8 . . ?
N1 C35 C34 123.69(13) . . ?
N1 C35 C36 120.55(13) . . ?
C34 C35 C36 115.75(13) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 C38 105.18(11) . . ?
O1 C37 H37A 110.7 . . ?
C38 C37 H37A 110.7 . . ?
O1 C37 H37B 110.7 . . ?
C38 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?
C37 C38 C39 103.14(11) . . ?
C37 C38 H38A 111.1 . . ?
C39 C38 H38A 111.1 . . ?
C37 C38 H38B 111.1 . . ?
C39 C38 H38B 111.1 . . ?
H38A C38 H38B 109.1 . . ?
C40 C39 C38 101.52(11) . . ?
C40 C39 H39A 111.5 . . ?
C38 C39 H39A 111.5 . . ?
C40 C39 H39B 111.5 . . ?
C38 C39 H39B 111.5 . . ?
H39A C39 H39B 109.3 . . ?
O1 C40 C39 104.87(11) . . ?
O1 C40 H40A 110.8 . . ?
C39 C40 H40A 110.8 . . ?
O1 C40 H40B 110.8 . . ?
C39 C40 H40B 110.8 . . ?
H40A C40 H40B 108.8 . . ?
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
Mg1 O1 2.0587(10) . ?
Mg1 N1 2.0596(12) . ?
Mg1 N2 2.0660(12) . ?
Mg1 C1 2.1331(15) . ?
O1 C40 1.4578(17) . ?
O1 C37 1.4626(17) . ?
N1 C35 1.3266(18) . ?
N1 C8 1.4366(17) . ?
N2 C33 1.3345(18) . ?
N2 C20 1.4445(17) . ?
C1 C2 1.401(2) . ?
C1 C6 1.407(2) . ?
C2 C3 1.394(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(2) . ?
C4 C7 1.512(2) . ?
C5 C6 1.396(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.4096(19) . ?
C8 C9 1.414(2) . ?
C9 C10 1.392(2) . ?
C9 C18 1.523(2) . ?
C10 C11 1.385(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.519(2) . ?
C14 C15 1.530(2) . ?
C14 C16 1.537(2) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.538(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.522(2) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.406(2) . ?
C20 C25 1.412(2) . ?
C21 C22 1.398(2) . ?
C21 C29 1.525(2) . ?
C22 C23 1.379(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.525(2) . ?
C26 C27 1.526(2) . ?
C26 C28 1.533(2) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.532(2) . ?
C29 C30 1.533(2) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.5170(19) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.411(2) . ?
C34 C35 1.409(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.5148(19) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.522(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.529(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.5079(19) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 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
C6 C1 C2 C3 1.7(2) . . . . ?
Mg1 C1 C2 C3 -164.92(11) . . . . ?
C1 C2 C3 C4 -1.2(2) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C2 C3 C4 C7 179.35(13) . . . . ?
C3 C4 C5 C6 2.2(2) . . . . ?
C7 C4 C5 C6 -178.01(13) . . . . ?
C4 C5 C6 C1 -1.7(2) . . . . ?
C2 C1 C6 C5 -0.3(2) . . . . ?
Mg1 C1 C6 C5 165.53(11) . . . . ?
C35 N1 C8 C13 83.29(17) . . . . ?
Mg1 N1 C8 C13 -90.35(14) . . . . ?
C35 N1 C8 C9 -102.63(16) . . . . ?
Mg1 N1 C8 C9 83.73(14) . . . . ?
C13 C8 C9 C10 3.9(2) . . . . ?
N1 C8 C9 C10 -170.21(13) . . . . ?
C13 C8 C9 C18 -175.03(13) . . . . ?
N1 C8 C9 C18 10.8(2) . . . . ?
C8 C9 C10 C11 -0.6(2) . . . . ?
C18 C9 C10 C11 178.45(14) . . . . ?
C9 C10 C11 C12 -2.5(2) . . . . ?
C10 C11 C12 C13 2.2(2) . . . . ?
C11 C12 C13 C8 1.2(2) . . . . ?
C11 C12 C13 C14 -178.27(14) . . . . ?
C9 C8 C13 C12 -4.3(2) . . . . ?
N1 C8 C13 C12 169.74(13) . . . . ?
C9 C8 C13 C14 175.19(13) . . . . ?
N1 C8 C13 C14 -10.8(2) . . . . ?
C12 C13 C14 C15 -64.07(17) . . . . ?
C8 C13 C14 C15 116.48(15) . . . . ?
C12 C13 C14 C16 59.18(18) . . . . ?
C8 C13 C14 C16 -120.27(15) . . . . ?
C10 C9 C18 C19 68.94(18) . . . . ?
C8 C9 C18 C19 -112.09(16) . . . . ?
C10 C9 C18 C17 -53.85(19) . . . . ?
C8 C9 C18 C17 125.11(15) . . . . ?
C33 N2 C20 C21 -87.49(16) . . . . ?
Mg1 N2 C20 C21 88.34(14) . . . . ?
C33 N2 C20 C25 94.68(15) . . . . ?
Mg1 N2 C20 C25 -89.49(14) . . . . ?
C25 C20 C21 C22 -2.2(2) . . . . ?
N2 C20 C21 C22 -179.95(12) . . . . ?
C25 C20 C21 C29 176.30(13) . . . . ?
N2 C20 C21 C29 -1.5(2) . . . . ?
C20 C21 C22 C23 -0.1(2) . . . . ?
C29 C21 C22 C23 -178.67(13) . . . . ?
C21 C22 C23 C24 1.9(2) . . . . ?
C22 C23 C24 C25 -1.3(2) . . . . ?
C23 C24 C25 C20 -0.9(2) . . . . ?
C23 C24 C25 C26 179.84(14) . . . . ?
C21 C20 C25 C24 2.7(2) . . . . ?
N2 C20 C25 C24 -179.47(12) . . . . ?
C21 C20 C25 C26 -178.09(13) . . . . ?
N2 C20 C25 C26 -0.2(2) . . . . ?
C24 C25 C26 C27 91.82(17) . . . . ?
C20 C25 C26 C27 -87.40(17) . . . . ?
C24 C25 C26 C28 -31.8(2) . . . . ?
C20 C25 C26 C28 148.95(14) . . . . ?
C22 C21 C29 C31 63.76(17) . . . . ?
C20 C21 C29 C31 -114.72(15) . . . . ?
C22 C21 C29 C30 -59.15(18) . . . . ?
C20 C21 C29 C30 122.38(15) . . . . ?
C20 N2 C33 C34 -169.70(13) . . . . ?
Mg1 N2 C33 C34 14.31(18) . . . . ?
C20 N2 C33 C32 9.62(19) . . . . ?
Mg1 N2 C33 C32 -166.36(10) . . . . ?
N2 C33 C34 C35 12.3(2) . . . . ?
C32 C33 C34 C35 -167.11(14) . . . . ?
C8 N1 C35 C34 173.80(12) . . . . ?
Mg1 N1 C35 C34 -12.69(18) . . . . ?
C8 N1 C35 C36 -4.92(19) . . . . ?
Mg1 N1 C35 C36 168.60(10) . . . . ?
C33 C34 C35 N1 -13.3(2) . . . . ?
C33 C34 C35 C36 165.45(14) . . . . ?
C40 O1 C37 C38 -4.09(15) . . . . ?
Mg1 O1 C37 C38 176.38(9) . . . . ?
O1 C37 C38 C39 26.75(15) . . . . ?
C37 C38 C39 C40 -38.56(14) . . . . ?
C37 O1 C40 C39 -20.70(15) . . . . ?
Mg1 O1 C40 C39 158.83(9) . . . . ?
C38 C39 C40 O1 36.48(14) . . . . ?
