#------------------------------------------------------------------------------
#$Date: 2022-09-08 01:01:21 +0300 (Thu, 08 Sep 2022) $
#$Revision: 277714 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/06/7130686.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_7130686
loop_
_publ_author_name
'Okokhere-Edeghoghon, Bibian'
'Hill, Michael S.'
'Mahon, Mary F.'
'McMullin, Claire L.'
_publ_section_title
;
 Diverse reactivity of a magnesium silanide toward ketones
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03966D
_journal_year                    2022
_chemical_formula_moiety         'C37 H48 Mg N2 O'
_chemical_formula_sum            'C37 H48 Mg N2 O'
_chemical_formula_weight         561.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-01
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2022-04-18 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.0940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3015(2)
_cell_length_b                   13.29780(10)
_cell_length_c                   17.4919(2)
_cell_measurement_reflns_used    14428
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8400
_cell_measurement_theta_min      5.3940
_cell_volume                     3301.12(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.090
_diffrn_reflns_theta_min         3.772
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6598
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0438
_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)+(0.0593P)²+0.9103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5575
_reflns_number_total             6598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03966d2.cif
_cod_data_source_block           s21msh40-cpd2
_cod_database_code               7130686
_shelxl_version_number           2014-3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31-H31A = C31-H31B
 0.98 with sigma of 0.005
3.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.60420(3) 0.51966(3) 0.48499(2) 0.02250(11) Uani 1 1 d . . . . .
O1 O 0.47339(6) 0.51890(7) 0.42845(5) 0.0253(2) Uani 1 1 d . . . . .
N1 N 0.71208(8) 0.43332(9) 0.44655(7) 0.0266(2) Uani 1 1 d . . . . .
N2 N 0.68648(8) 0.65092(8) 0.48399(6) 0.0247(2) Uani 1 1 d . . . . .
C1 C 0.82325(12) 0.41072(13) 0.34908(10) 0.0417(4) Uani 1 1 d . . . . .
H1A H 0.8430 0.3479 0.3756 0.063 Uiso 1 1 calc R U . . .
H1B H 0.8790 0.4474 0.3369 0.063 Uiso 1 1 calc R U . . .
H1C H 0.7824 0.3955 0.3013 0.063 Uiso 1 1 calc R U . . .
C2 C 0.76957(9) 0.47499(11) 0.40101(8) 0.0293(3) Uani 1 1 d . . . . .
C3 C 0.78509(10) 0.57838(11) 0.39512(8) 0.0300(3) Uani 1 1 d . . . . .
H3 H 0.8231 0.5974 0.3566 0.036 Uiso 1 1 calc R U . . .
C4 C 0.75314(9) 0.65804(11) 0.43733(8) 0.0278(3) Uani 1 1 d . . . . .
C5 C 0.80018(11) 0.75864(12) 0.42541(10) 0.0373(3) Uani 1 1 d . . . . .
H5A H 0.7566 0.8016 0.3924 0.056 Uiso 1 1 calc R U . . .
H5B H 0.8573 0.7475 0.4008 0.056 Uiso 1 1 calc R U . . .
H5C H 0.8170 0.7915 0.4754 0.056 Uiso 1 1 calc R U . . .
C6 C 0.67380(9) 0.74183(10) 0.52662(8) 0.0269(3) Uani 1 1 d . . . . .
C7 C 0.72518(11) 0.75420(12) 0.59973(9) 0.0343(3) Uani 1 1 d . . . . .
C8 C 0.71826(12) 0.84568(14) 0.63748(10) 0.0424(4) Uani 1 1 d . . . . .
H8 H 0.7528 0.8552 0.6869 0.051 Uiso 1 1 calc R U . . .
C9 C 0.66243(13) 0.92262(13) 0.60474(10) 0.0445(4) Uani 1 1 d . . . . .
H9 H 0.6592 0.9847 0.6312 0.053 Uiso 1 1 calc R U . . .
C10 C 0.61127(12) 0.90884(12) 0.53320(10) 0.0407(4) Uani 1 1 d . . . . .
H10 H 0.5724 0.9618 0.5111 0.049 Uiso 1 1 calc R U . . .
C11 C 0.61540(11) 0.81920(11) 0.49275(9) 0.0319(3) Uani 1 1 d . . . . .
C12 C 0.55825(12) 0.80769(12) 0.41408(9) 0.0371(3) Uani 1 1 d . . . . .
H12 H 0.5829 0.7476 0.3886 0.045 Uiso 1 1 calc R U . . .
C13 C 0.56634(15) 0.89851(15) 0.36120(11) 0.0508(4) Uani 1 1 d . . . . .
H13A H 0.5358 0.9569 0.3816 0.076 Uiso 1 1 calc R U . . .
H13B H 0.5354 0.8830 0.3094 0.076 Uiso 1 1 calc R U . . .
H13C H 0.6330 0.9136 0.3588 0.076 Uiso 1 1 calc R U . . .
C14 C 0.45509(13) 0.78816(15) 0.42216(11) 0.0492(4) Uani 1 1 d . . . . .
H14A H 0.4499 0.7281 0.4538 0.074 Uiso 1 1 calc R U . . .
H14B H 0.4200 0.7776 0.3711 0.074 Uiso 1 1 calc R U . . .
H14C H 0.4290 0.8462 0.4468 0.074 Uiso 1 1 calc R U . . .
C15 C 0.79037(13) 0.67298(15) 0.63631(10) 0.0468(4) Uani 1 1 d . . . . .
H15 H 0.7686 0.6075 0.6123 0.056 Uiso 1 1 calc R U . . .
C16 C 0.78773(15) 0.66337(17) 0.72292(10) 0.0549(5) Uani 1 1 d . . . . .
H16A H 0.8173 0.7226 0.7490 0.082 Uiso 1 1 calc R U . . .
H16B H 0.8220 0.6028 0.7419 0.082 Uiso 1 1 calc R U . . .
H16C H 0.7221 0.6586 0.7334 0.082 Uiso 1 1 calc R U . . .
C17 C 0.89133(17) 0.6888(3) 0.62081(16) 0.0955(11) Uani 1 1 d . . . . .
H17A H 0.8946 0.6849 0.5653 0.143 Uiso 1 1 calc R U . . .
H17B H 0.9315 0.6365 0.6472 0.143 Uiso 1 1 calc R U . . .
H17C H 0.9131 0.7551 0.6400 0.143 Uiso 1 1 calc R U . . .
C18 C 0.72280(10) 0.32601(11) 0.45743(10) 0.0341(3) Uani 1 1 d . . . . .
C19 C 0.78960(12) 0.29115(14) 0.51767(11) 0.0452(4) Uani 1 1 d . . . . .
C20 C 0.79846(15) 0.18714(17) 0.52769(16) 0.0672(7) Uani 1 1 d . . . . .
H20 H 0.8423 0.1619 0.5684 0.081 Uiso 1 1 calc R U . . .
C21 C 0.74594(18) 0.12061(16) 0.48069(19) 0.0767(8) Uani 1 1 d . . . . .
H21 H 0.7527 0.0503 0.4894 0.092 Uiso 1 1 calc R U . . .
C22 C 0.68302(17) 0.15620(15) 0.42055(17) 0.0656(7) Uani 1 1 d . . . . .
H22 H 0.6478 0.1095 0.3875 0.079 Uiso 1 1 calc R U . . .
C23 C 0.66993(12) 0.25861(13) 0.40719(12) 0.0439(4) Uani 1 1 d . . . . .
C24 C 0.60264(13) 0.29466(14) 0.33934(11) 0.0461(4) Uani 1 1 d . . . . .
H24 H 0.6124 0.3686 0.3337 0.055 Uiso 1 1 calc R U . . .
C25 C 0.62151(18) 0.2437(2) 0.26394(15) 0.0810(9) Uani 1 1 d . . . . .
H25A H 0.6886 0.2492 0.2582 0.121 Uiso 1 1 calc R U . . .
H25B H 0.5842 0.2769 0.2203 0.121 Uiso 1 1 calc R U . . .
H25C H 0.6037 0.1726 0.2651 0.121 Uiso 1 1 calc R U . . .
C26 C 0.50027(14) 0.27777(16) 0.35197(14) 0.0566(5) Uani 1 1 d . . . . .
H26A H 0.4894 0.2058 0.3592 0.085 Uiso 1 1 calc R U . . .
H26B H 0.4587 0.3019 0.3070 0.085 Uiso 1 1 calc R U . . .
H26C H 0.4869 0.3147 0.3979 0.085 Uiso 1 1 calc R U . . .
C27 C 0.85563(12) 0.36122(18) 0.56655(11) 0.0525(5) Uani 1 1 d . . . . .
H27 H 0.8266 0.4297 0.5639 0.063 Uiso 1 1 calc R U . . .
C28 C 0.87328(19) 0.3301(3) 0.65137(15) 0.0846(9) Uani 1 1 d . . . . .
H28A H 0.8129 0.3178 0.6707 0.127 Uiso 1 1 calc R U . . .
H28B H 0.9070 0.3840 0.6814 0.127 Uiso 1 1 calc R U . . .
H28C H 0.9113 0.2686 0.6562 0.127 Uiso 1 1 calc R U . . .
C29 C 0.95077(14) 0.3684(3) 0.53438(16) 0.0792(8) Uani 1 1 d . . . . .
H29A H 0.9786 0.3012 0.5330 0.119 Uiso 1 1 calc R U . . .
H29B H 0.9933 0.4123 0.5675 0.119 Uiso 1 1 calc R U . . .
H29C H 0.9410 0.3962 0.4821 0.119 Uiso 1 1 calc R U . . .
C30 C 0.42770(10) 0.53386(12) 0.35696(8) 0.0324(3) Uani 1 1 d . . . . .
C31 C 0.33572(12) 0.55316(18) 0.34743(10) 0.0515(5) Uani 1 1 d D . . . .
H31A H 0.2985(13) 0.5594(16) 0.3908(8) 0.053(6) Uiso 1 1 d D . . . .
H31B H 0.3034(14) 0.5638(17) 0.2953(6) 0.060(6) Uiso 1 1 d D . . . .
C32 C 0.48146(11) 0.53121(12) 0.28953(9) 0.0358(3) Uani 1 1 d . . . . .
C33 C 0.57194(11) 0.56872(13) 0.29349(9) 0.0374(3) Uani 1 1 d . . . . .
H33 H 0.6023 0.5930 0.3413 0.045 Uiso 1 1 calc R U . . .
C34 C 0.61942(14) 0.57160(18) 0.22911(11) 0.0553(5) Uani 1 1 d . . . . .
H34 H 0.6817 0.5977 0.2333 0.066 Uiso 1 1 calc R U . . .
C35 C 0.57713(17) 0.5369(2) 0.15926(12) 0.0746(8) Uani 1 1 d . . . . .
H35 H 0.6099 0.5386 0.1152 0.090 Uiso 1 1 calc R U . . .
C36 C 0.48599(18) 0.4994(2) 0.15395(12) 0.0785(8) Uani 1 1 d . . . . .
H36 H 0.4559 0.4758 0.1058 0.094 Uiso 1 1 calc R U . . .
C37 C 0.43892(14) 0.49630(19) 0.21817(10) 0.0573(5) Uani 1 1 d . . . . .
H37 H 0.3767 0.4701 0.2139 0.069 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
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'
Mg Mg 0.1719 0.1771 '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'
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 O1 78.81(4) . 3_666 ?
O1 Mg1 N1 121.13(5) . . ?
O1 Mg1 N1 125.89(5) 3_666 . ?
O1 Mg1 N2 124.56(5) 3_666 . ?
O1 Mg1 N2 119.22(4) . . ?
N1 Mg1 N2 90.98(5) . . ?
Mg1 O1 Mg1 101.19(4) . 3_666 ?
C30 O1 Mg1 140.38(9) . . ?
C30 O1 Mg1 118.43(9) . 3_666 ?
C2 N1 Mg1 119.72(9) . . ?
C2 N1 C18 115.18(12) . . ?
C18 N1 Mg1 124.61(9) . . ?
C4 N2 Mg1 120.43(9) . . ?
C4 N2 C6 113.70(11) . . ?
C6 N2 Mg1 125.72(9) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 121.11(13) . . ?
N1 C2 C3 124.57(13) . . ?
C3 C2 C1 114.32(13) . . ?
C2 C3 H3 115.1 . . ?
C2 C3 C4 129.80(13) . . ?
C4 C3 H3 115.1 . . ?
N2 C4 C3 125.03(13) . . ?
N2 C4 C5 120.50(13) . . ?
C3 C4 C5 114.46(13) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N2 118.93(13) . . ?
C7 C6 C11 120.93(13) . . ?
C11 C6 N2 120.01(12) . . ?
C6 C7 C15 121.78(14) . . ?
C8 C7 C6 118.31(15) . . ?
C8 C7 C15 119.86(14) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.50(15) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.52(15) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.55(16) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C12 122.14(13) . . ?
C10 C11 C6 118.17(14) . . ?
C10 C11 C12 119.68(14) . . ?
C11 C12 H12 107.7 . . ?
C11 C12 C13 113.25(14) . . ?
C11 C12 C14 110.64(14) . . ?
C13 C12 H12 107.7 . . ?
C14 C12 H12 107.7 . . ?
C14 C12 C13 109.66(14) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15 107.4 . . ?
C7 C15 C16 112.93(15) . . ?
C7 C15 C17 112.05(19) . . ?
C16 C15 H15 107.4 . . ?
C17 C15 H15 107.4 . . ?
C17 C15 C16 109.27(17) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N1 118.29(15) . . ?
C23 C18 N1 120.41(15) . . ?
C23 C18 C19 121.27(16) . . ?
C18 C19 C27 122.51(16) . . ?
C20 C19 C18 117.5(2) . . ?
C20 C19 C27 119.84(19) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.0(2) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.61(19) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.7(2) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C24 121.95(15) . . ?
C22 C23 C18 117.9(2) . . ?
C22 C23 C24 120.15(19) . . ?
C23 C24 H24 107.9 . . ?
C23 C24 C25 111.86(18) . . ?
C23 C24 C26 111.69(17) . . ?
C25 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C26 C24 C25 109.47(17) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 108.0 . . ?
C19 C27 C28 113.4(2) . . ?
C19 C27 C29 110.47(19) . . ?
C28 C27 H27 108.0 . . ?
C28 C27 C29 108.90(18) . . ?
C29 C27 H27 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 C32 119.49(13) . . ?
C31 C30 O1 120.11(14) . . ?
C31 C30 C32 120.38(14) . . ?
C30 C31 H31A 122.8(13) . . ?
C30 C31 H31B 119.3(14) . . ?
H31A C31 H31B 117.9(18) . . ?
C33 C32 C30 121.69(14) . . ?
C33 C32 C37 117.81(15) . . ?
C37 C32 C30 120.37(15) . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.30(15) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.49(17) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.12(18) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.33(19) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 119.5 . . ?
C36 C37 C32 120.96(18) . . ?
C36 C37 H37 119.5 . . ?
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 2.0052(10) . ?
Mg1 O1 2.0498(10) 3_666 ?
Mg1 N1 2.0992(12) . ?
Mg1 N2 2.1064(12) . ?
O1 Mg1 2.0498(10) 3_666 ?
O1 C30 1.3522(17) . ?
N1 C2 1.3339(19) . ?
N1 C18 1.4454(19) . ?
N2 C4 1.3328(19) . ?
N2 C6 1.4435(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.522(2) . ?
C2 C3 1.399(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(2) . ?
C4 C5 1.523(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.404(2) . ?
C6 C11 1.409(2) . ?
C7 C8 1.394(2) . ?
C7 C15 1.516(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(2) . ?
C11 C12 1.519(2) . ?
C12 H12 1.0000 . ?
C12 C13 1.534(2) . ?
C12 C14 1.522(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.526(2) . ?
C15 C17 1.516(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.410(2) . ?
C18 C23 1.408(3) . ?
C19 C20 1.398(3) . ?
C19 C27 1.514(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.368(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(3) . ?
C23 C24 1.511(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.536(3) . ?
C24 C26 1.524(2) . ?
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 H27 1.0000 . ?
C27 C28 1.531(3) . ?
C27 C29 1.538(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.330(2) . ?
C30 C32 1.486(2) . ?
C31 H31A 0.983(5) . ?
C31 H31B 0.980(5) . ?
C32 C33 1.381(2) . ?
C32 C37 1.399(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(3) . ?
C37 H37 0.9500 . ?
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
Mg1 O1 C30 C31 -161.18(15) . . . . ?
Mg1 O1 C30 C31 19.9(2) 3_666 . . . ?
Mg1 O1 C30 C32 17.2(2) . . . . ?
Mg1 O1 C30 C32 -161.64(11) 3_666 . . . ?
Mg1 N1 C2 C1 -157.48(11) . . . . ?
Mg1 N1 C2 C3 21.40(19) . . . . ?
Mg1 N1 C18 C19 -100.17(14) . . . . ?
Mg1 N1 C18 C23 82.00(17) . . . . ?
Mg1 N2 C4 C3 -10.37(18) . . . . ?
Mg1 N2 C4 C5 168.67(10) . . . . ?
Mg1 N2 C6 C7 93.02(15) . . . . ?
Mg1 N2 C6 C11 -91.13(15) . . . . ?
O1 C30 C32 C33 -36.6(2) . . . . ?
O1 C30 C32 C37 147.71(18) . . . . ?
N1 C2 C3 C4 5.9(2) . . . . ?
N1 C18 C19 C20 179.51(15) . . . . ?
N1 C18 C19 C27 -5.3(2) . . . . ?
N1 C18 C23 C22 -179.87(15) . . . . ?
N1 C18 C23 C24 1.7(2) . . . . ?
N2 C6 C7 C8 174.73(14) . . . . ?
N2 C6 C7 C15 -2.6(2) . . . . ?
N2 C6 C11 C10 -174.71(14) . . . . ?
N2 C6 C11 C12 4.8(2) . . . . ?
C1 C2 C3 C4 -175.12(15) . . . . ?
C2 N1 C18 C19 87.87(17) . . . . ?
C2 N1 C18 C23 -89.96(17) . . . . ?
C2 C3 C4 N2 -12.4(2) . . . . ?
C2 C3 C4 C5 168.47(15) . . . . ?
C4 N2 C6 C7 -91.54(16) . . . . ?
C4 N2 C6 C11 84.31(16) . . . . ?
C6 N2 C4 C3 173.92(13) . . . . ?
C6 N2 C4 C5 -7.04(18) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C6 C7 C15 C16 -141.81(17) . . . . ?
C6 C7 C15 C17 94.3(2) . . . . ?
C6 C11 C12 C13 -133.29(16) . . . . ?
C6 C11 C12 C14 103.14(17) . . . . ?
C7 C6 C11 C10 1.1(2) . . . . ?
C7 C6 C11 C12 -179.42(15) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C8 C7 C15 C16 40.9(2) . . . . ?
C8 C7 C15 C17 -83.0(2) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C9 C10 C11 C6 -0.2(3) . . . . ?
C9 C10 C11 C12 -179.70(17) . . . . ?
C10 C11 C12 C13 46.2(2) . . . . ?
C10 C11 C12 C14 -77.35(19) . . . . ?
C11 C6 C7 C8 -1.1(2) . . . . ?
C11 C6 C7 C15 -178.38(15) . . . . ?
C15 C7 C8 C9 177.57(17) . . . . ?
C18 N1 C2 C1 14.9(2) . . . . ?
C18 N1 C2 C3 -166.21(14) . . . . ?
C18 C19 C20 C21 1.0(3) . . . . ?
C18 C19 C27 C28 142.59(18) . . . . ?
C18 C19 C27 C29 -94.8(2) . . . . ?
C18 C23 C24 C25 127.71(19) . . . . ?
C18 C23 C24 C26 -109.19(18) . . . . ?
C19 C18 C23 C22 2.4(2) . . . . ?
C19 C18 C23 C24 -176.03(15) . . . . ?
C19 C20 C21 C22 1.0(3) . . . . ?
C20 C19 C27 C28 -42.3(2) . . . . ?
C20 C19 C27 C29 80.3(2) . . . . ?
C20 C21 C22 C23 -1.4(3) . . . . ?
C21 C22 C23 C18 -0.3(3) . . . . ?
C21 C22 C23 C24 178.12(18) . . . . ?
C22 C23 C24 C25 -50.7(2) . . . . ?
C22 C23 C24 C26 72.4(2) . . . . ?
C23 C18 C19 C20 -2.7(2) . . . . ?
C23 C18 C19 C27 172.51(15) . . . . ?
C27 C19 C20 C21 -174.36(19) . . . . ?
C30 C32 C33 C34 -175.98(18) . . . . ?
C30 C32 C37 C36 175.8(2) . . . . ?
C31 C30 C32 C33 141.8(2) . . . . ?
C31 C30 C32 C37 -33.9(3) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C33 C32 C37 C36 -0.1(4) . . . . ?
C33 C34 C35 C36 0.3(4) . . . . ?
C34 C35 C36 C37 -0.6(5) . . . . ?
C35 C36 C37 C32 0.4(5) . . . . ?
C37 C32 C33 C34 -0.2(3) . . . . ?
