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#$Date: 2022-05-17 01:58:40 +0300 (Tue, 17 May 2022) $
#$Revision: 275463 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/02/7710276.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_7710276
loop_
_publ_author_name
'Westerhausen, Matthias'
'Schüler, Philipp'
'Krieck, Sven'
'Görls, Helmar'
'Liebing, Phil'
_publ_section_title
;
 Sterically shielded primary anilides of the alkaline-earth metals of the
 type (thf)nAe(NH-Ar*)2 (Ae = Mg, Ca, Sr, and Ba; Ar* = bulky aryl)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01121B
_journal_year                    2022
_chemical_formula_moiety         'C47 H49 Mg N O2'
_chemical_formula_sum            'C47 H49 Mg N O2'
_chemical_formula_weight         684.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-16 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.063(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.1647(5)
_cell_length_b                   17.8406(4)
_cell_length_c                   18.1355(3)
_cell_measurement_reflns_used    21851
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      2.283
_cell_volume                     7549.1(3)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21851
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.283
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0651
_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)+(0.0255P)²+20.0923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1400
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6510
_reflns_number_total             8616
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01121b2.cif
_cod_data_source_block           FO7505_2bPh
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7710276
_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. 
;
_shelx_estimated_absorpt_t_min   0.991
_shelx_estimated_absorpt_t_max   0.992
_exptl_absorpt_special_details
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71041   28.153   17.825   18.128   89.893  123.979   90.081
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.23681(3) 0.75219(4) 0.76126(5) 0.01968(16) Uani 1 1 d . . . . .
O1 O 0.25075(7) 0.85268(8) 0.72460(11) 0.0235(3) Uani 1 1 d . . . . .
O2 O 0.29975(7) 0.77722(9) 0.89328(10) 0.0261(4) Uani 1 1 d . . . . .
N1 N 0.28293(8) 0.67338(10) 0.75100(12) 0.0206(4) Uani 1 1 d . . . . .
C1 C 0.15859(10) 0.73238(13) 0.75054(14) 0.0231(5) Uani 1 1 d . . . . .
C2 C 0.11369(10) 0.78270(14) 0.72546(16) 0.0288(5) Uani 1 1 d . . . . .
H2 H 0.119801 0.834391 0.720954 0.035 Uiso 1 1 calc R U . . .
C3 C 0.06038(11) 0.76053(16) 0.70674(18) 0.0349(6) Uani 1 1 d . . . . .
H3 H 0.031540 0.796935 0.690865 0.042 Uiso 1 1 calc R U . . .
C4 C 0.04965(11) 0.68596(16) 0.71132(18) 0.0363(6) Uani 1 1 d . . . . .
H4 H 0.012996 0.670323 0.696269 0.044 Uiso 1 1 calc R U . . .
C5 C 0.09277(11) 0.63430(15) 0.73801(18) 0.0340(6) Uani 1 1 d . . . . .
H5 H 0.086350 0.582875 0.743254 0.041 Uiso 1 1 calc R U . . .
C6 C 0.14560(10) 0.65761(14) 0.75722(16) 0.0269(5) Uani 1 1 d . . . . .
H6 H 0.174668 0.620913 0.775951 0.032 Uiso 1 1 calc R U . . .
C7 C 0.28739(9) 0.61989(11) 0.70128(13) 0.0169(4) Uani 1 1 d . . . . .
C8 C 0.23808(9) 0.59530(11) 0.61851(13) 0.0170(4) Uani 1 1 d . . . . .
C9 C 0.24391(9) 0.54009(12) 0.56952(14) 0.0190(4) Uani 1 1 d . . . . .
H9 H 0.210610 0.524254 0.514752 0.023 Uiso 1 1 calc R U . . .
C10 C 0.29602(9) 0.50722(12) 0.59698(14) 0.0207(4) Uani 1 1 d . . . . .
C11 C 0.34365(9) 0.52990(12) 0.67861(14) 0.0185(4) Uani 1 1 d . . . . .
H11 H 0.379668 0.507447 0.699511 0.022 Uiso 1 1 calc R U . . .
C12 C 0.34069(9) 0.58388(11) 0.73065(13) 0.0167(4) Uani 1 1 d . . . . .
C13 C 0.17940(9) 0.62665(12) 0.58821(14) 0.0183(4) Uani 1 1 d . . . . .
H13 H 0.177141 0.625641 0.641309 0.022 Uiso 1 1 calc R U . . .
C14 C 0.13011(9) 0.57871(12) 0.51705(15) 0.0217(5) Uani 1 1 d . . . . .
C15 C 0.10033(10) 0.53062(13) 0.53707(19) 0.0324(6) Uani 1 1 d . . . . .
H15 H 0.110014 0.527641 0.596293 0.039 Uiso 1 1 calc R U . . .
C16 C 0.05553(12) 0.48592(15) 0.4696(2) 0.0453(8) Uani 1 1 d . . . . .
H16 H 0.035137 0.452952 0.483531 0.054 Uiso 1 1 calc R U . . .
C17 C 0.04134(12) 0.48998(15) 0.3837(2) 0.0451(8) Uani 1 1 d . . . . .
H17 H 0.011478 0.459380 0.338738 0.054 Uiso 1 1 calc R U . . .
C18 C 0.07008(11) 0.53793(15) 0.36294(18) 0.0377(7) Uani 1 1 d . . . . .
H18 H 0.060157 0.540732 0.303583 0.045 Uiso 1 1 calc R U . . .
C19 C 0.11369(10) 0.58238(13) 0.42867(16) 0.0275(5) Uani 1 1 d . . . . .
H19 H 0.132914 0.616188 0.413360 0.033 Uiso 1 1 calc R U . . .
C20 C 0.16779(9) 0.70773(12) 0.55451(13) 0.0182(4) Uani 1 1 d . . . . .
C21 C 0.20279(10) 0.74700(13) 0.53670(15) 0.0243(5) Uani 1 1 d . . . . .
H21 H 0.237877 0.725418 0.551253 0.029 Uiso 1 1 calc R U . . .
C22 C 0.18696(11) 0.81789(13) 0.49763(16) 0.0276(5) Uani 1 1 d . . . . .
H22 H 0.211147 0.844218 0.485425 0.033 Uiso 1 1 calc R U . . .
C23 C 0.13616(10) 0.84981(13) 0.47668(15) 0.0271(5) Uani 1 1 d . . . . .
H23 H 0.125184 0.897811 0.449381 0.032 Uiso 1 1 calc R U . . .
C24 C 0.10134(10) 0.81207(13) 0.49535(16) 0.0274(5) Uani 1 1 d . . . . .
H24 H 0.066597 0.834253 0.481530 0.033 Uiso 1 1 calc R U . . .
C25 C 0.11710(9) 0.74183(13) 0.53423(14) 0.0232(5) Uani 1 1 d . . . . .
H25 H 0.093075 0.716329 0.547372 0.028 Uiso 1 1 calc R U . . .
C26 C 0.30115(11) 0.44720(14) 0.54286(16) 0.0316(6) Uani 1 1 d . . . . .
H26A H 0.263222 0.436811 0.489028 0.047 Uiso 1 1 calc R U . . .
H26B H 0.316675 0.401352 0.578427 0.047 Uiso 1 1 calc R U . . .
H26C H 0.326871 0.464575 0.526087 0.047 Uiso 1 1 calc R U . . .
C27 C 0.39345(8) 0.60363(12) 0.82265(14) 0.0177(4) Uani 1 1 d . . . . .
H27 H 0.381367 0.599731 0.864897 0.021 Uiso 1 1 calc R U . . .
C28 C 0.44164(9) 0.54677(12) 0.85413(13) 0.0187(4) Uani 1 1 d . . . . .
C29 C 0.44012(9) 0.48023(12) 0.89302(14) 0.0219(5) Uani 1 1 d . . . . .
H29 H 0.410546 0.472785 0.902537 0.026 Uiso 1 1 calc R U . . .
C30 C 0.48079(10) 0.42482(13) 0.91805(15) 0.0257(5) Uani 1 1 d . . . . .
H30 H 0.479018 0.379898 0.944539 0.031 Uiso 1 1 calc R U . . .
C31 C 0.52429(10) 0.43494(13) 0.90441(15) 0.0269(5) Uani 1 1 d . . . . .
H31 H 0.552237 0.396973 0.921194 0.032 Uiso 1 1 calc R U . . .
C32 C 0.52646(10) 0.50076(13) 0.86620(15) 0.0257(5) Uani 1 1 d . . . . .
H32 H 0.556030 0.507973 0.856605 0.031 Uiso 1 1 calc R U . . .
C33 C 0.48570(9) 0.55647(13) 0.84170(15) 0.0232(5) Uani 1 1 d . . . . .
H33 H 0.487966 0.601696 0.816180 0.028 Uiso 1 1 calc R U . . .
C34 C 0.41511(9) 0.68370(12) 0.83077(15) 0.0209(4) Uani 1 1 d . . . . .
C35 C 0.41570(10) 0.71772(14) 0.76226(16) 0.0280(5) Uani 1 1 d . . . . .
H35 H 0.399392 0.692749 0.706836 0.034 Uiso 1 1 calc R U . . .
C36 C 0.44020(11) 0.78838(15) 0.7749(2) 0.0373(6) Uani 1 1 d . . . . .
H36 H 0.441069 0.810959 0.728227 0.045 Uiso 1 1 calc R U . . .
C37 C 0.46318(11) 0.82585(14) 0.8544(2) 0.0401(7) Uani 1 1 d . . . . .
H37 H 0.480145 0.873807 0.862689 0.048 Uiso 1 1 calc R U . . .
C38 C 0.46140(11) 0.79335(14) 0.92173(19) 0.0358(6) Uani 1 1 d . . . . .
H38 H 0.476532 0.819394 0.976231 0.043 Uiso 1 1 calc R U . . .
C39 C 0.43770(9) 0.72305(13) 0.91024(16) 0.0266(5) Uani 1 1 d . . . . .
H39 H 0.436755 0.701136 0.957146 0.032 Uiso 1 1 calc R U . . .
C40 C 0.21874(11) 0.92190(13) 0.70631(17) 0.0280(5) Uani 1 1 d . . . . .
H40A H 0.209652 0.930348 0.751079 0.034 Uiso 1 1 calc R U . . .
H40B H 0.182516 0.920450 0.646416 0.034 Uiso 1 1 calc R U . . .
C41 C 0.25758(15) 0.98226(15) 0.7114(2) 0.0489(8) Uani 1 1 d . . . . .
H41A H 0.235126 1.023870 0.670228 0.059 Uiso 1 1 calc R U . . .
H41B H 0.282089 1.002403 0.772678 0.059 Uiso 1 1 calc R U . . .
C42 C 0.29280(13) 0.94438(16) 0.6849(2) 0.0454(7) Uani 1 1 d . . . . .
H42A H 0.330306 0.969629 0.711636 0.055 Uiso 1 1 calc R U . . .
H42B H 0.272780 0.944137 0.619320 0.055 Uiso 1 1 calc R U . . .
C43 C 0.30034(10) 0.86610(14) 0.72011(17) 0.0291(5) Uani 1 1 d . . . . .
H43A H 0.301215 0.829614 0.679753 0.035 Uiso 1 1 calc R U . . .
H43B H 0.336445 0.861728 0.779876 0.035 Uiso 1 1 calc R U . . .
C44 C 0.31875(17) 0.85037(15) 0.93304(19) 0.0554(9) Uani 1 1 d . . . . .
H44A H 0.286182 0.885938 0.905627 0.066 Uiso 1 1 calc R U . . .
H44B H 0.348287 0.869874 0.924565 0.066 Uiso 1 1 calc R U . . .
C45 C 0.34345(15) 0.84076(17) 1.03115(18) 0.0487(8) Uani 1 1 d . . . . .
H45A H 0.376246 0.874998 1.067747 0.058 Uiso 1 1 calc R U . . .
H45B H 0.314051 0.850251 1.043826 0.058 Uiso 1 1 calc R U . . .
C46 C 0.36204(16) 0.76194(19) 1.0482(2) 0.0582(9) Uani 1 1 d . . . . .
H46A H 0.363035 0.741966 1.099980 0.070 Uiso 1 1 calc R U . . .
H46B H 0.400429 0.756209 1.059031 0.070 Uiso 1 1 calc R U . . .
C47 C 0.31675(14) 0.72315(15) 0.96338(18) 0.0442(7) Uani 1 1 d . . . . .
H47A H 0.332466 0.677441 0.953612 0.053 Uiso 1 1 calc R U . . .
H47B H 0.283653 0.708883 0.965725 0.053 Uiso 1 1 calc R U . . .
H1N H 0.3172(11) 0.6825(14) 0.7978(17) 0.024(6) Uiso 1 1 d . . . . .
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
N1 Mg1 O1 109.73(8) . . ?
N1 Mg1 O2 94.54(8) . . ?
O1 Mg1 O2 89.48(7) . . ?
N1 Mg1 C1 124.72(9) . . ?
O1 Mg1 C1 119.85(8) . . ?
O2 Mg1 C1 108.18(8) . . ?
N1 Mg1 H1N 21.5(6) . . ?
O1 Mg1 H1N 103.3(6) . . ?
O2 Mg1 H1N 73.8(6) . . ?
C1 Mg1 H1N 136.7(6) . . ?
C40 O1 C43 109.73(17) . . ?
C40 O1 Mg1 128.13(13) . . ?
C43 O1 Mg1 121.97(13) . . ?
C44 O2 C47 108.46(19) . . ?
C44 O2 Mg1 127.51(16) . . ?
C47 O2 Mg1 121.19(15) . . ?
C7 N1 Mg1 149.35(16) . . ?
C7 N1 H1N 108.2(16) . . ?
Mg1 N1 H1N 101.6(16) . . ?
C2 C1 C6 113.9(2) . . ?
C2 C1 Mg1 128.46(17) . . ?
C6 C1 Mg1 117.07(17) . . ?
C3 C2 C1 123.2(2) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 119.8(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 123.8(2) . . ?
C5 C6 H6 118.1 . . ?
C1 C6 H6 118.1 . . ?
N1 C7 C8 120.91(19) . . ?
N1 C7 C12 122.15(19) . . ?
C8 C7 C12 116.90(18) . . ?
C9 C8 C7 119.59(19) . . ?
C9 C8 C13 121.27(18) . . ?
C7 C8 C13 119.03(18) . . ?
C10 C9 C8 123.2(2) . . ?
C10 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
C9 C10 C11 117.1(2) . . ?
C9 C10 C26 122.1(2) . . ?
C11 C10 C26 120.7(2) . . ?
C12 C11 C10 122.6(2) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C7 120.62(19) . . ?
C11 C12 C27 120.78(18) . . ?
C7 C12 C27 118.54(18) . . ?
C14 C13 C8 112.87(17) . . ?
C14 C13 C20 107.62(17) . . ?
C8 C13 C20 115.81(17) . . ?
C14 C13 H13 106.7 . . ?
C8 C13 H13 106.7 . . ?
C20 C13 H13 106.7 . . ?
C15 C14 C19 118.0(2) . . ?
C15 C14 C13 121.7(2) . . ?
C19 C14 C13 120.3(2) . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C14 121.6(2) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
C21 C20 C25 118.2(2) . . ?
C21 C20 C13 123.31(19) . . ?
C25 C20 C13 118.28(19) . . ?
C20 C21 C22 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C20 121.1(2) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
C10 C26 H26A 109.5 . . ?
C10 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C10 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C34 111.23(17) . . ?
C28 C27 C12 111.85(17) . . ?
C34 C27 C12 114.34(17) . . ?
C28 C27 H27 106.3 . . ?
C34 C27 H27 106.3 . . ?
C12 C27 H27 106.3 . . ?
C33 C28 C29 118.1(2) . . ?
C33 C28 C27 122.95(19) . . ?
C29 C28 C27 118.86(19) . . ?
C30 C29 C28 121.4(2) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 119.9(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 119.4(2) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 120.5(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C28 120.8(2) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
C35 C34 C39 118.4(2) . . ?
C35 C34 C27 121.7(2) . . ?
C39 C34 C27 119.8(2) . . ?
C34 C35 C36 120.0(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 119.6(2) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C37 C38 C39 120.2(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C34 121.0(2) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
O1 C40 C41 105.0(2) . . ?
O1 C40 H40A 110.8 . . ?
C41 C40 H40A 110.8 . . ?
O1 C40 H40B 110.8 . . ?
C41 C40 H40B 110.8 . . ?
H40A C40 H40B 108.8 . . ?
C42 C41 C40 104.4(2) . . ?
C42 C41 H41A 110.9 . . ?
C40 C41 H41A 110.9 . . ?
C42 C41 H41B 110.9 . . ?
C40 C41 H41B 110.9 . . ?
H41A C41 H41B 108.9 . . ?
C41 C42 C43 104.2(2) . . ?
C41 C42 H42A 110.9 . . ?
C43 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
C43 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
O1 C43 C42 105.3(2) . . ?
O1 C43 H43A 110.7 . . ?
C42 C43 H43A 110.7 . . ?
O1 C43 H43B 110.7 . . ?
C42 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
O2 C44 C45 106.4(2) . . ?
O2 C44 H44A 110.4 . . ?
C45 C44 H44A 110.4 . . ?
O2 C44 H44B 110.4 . . ?
C45 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
C46 C45 C44 103.3(2) . . ?
C46 C45 H45A 111.1 . . ?
C44 C45 H45A 111.1 . . ?
C46 C45 H45B 111.1 . . ?
C44 C45 H45B 111.1 . . ?
H45A C45 H45B 109.1 . . ?
C45 C46 C47 103.1(3) . . ?
C45 C46 H46A 111.2 . . ?
C47 C46 H46A 111.2 . . ?
C45 C46 H46B 111.2 . . ?
C47 C46 H46B 111.2 . . ?
H46A C46 H46B 109.1 . . ?
O2 C47 C46 105.4(2) . . ?
O2 C47 H47A 110.7 . . ?
C46 C47 H47A 110.7 . . ?
O2 C47 H47B 110.7 . . ?
C46 C47 H47B 110.7 . . ?
H47A C47 H47B 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 N1 1.992(2) . ?
Mg1 O1 2.0255(17) . ?
Mg1 O2 2.0785(17) . ?
Mg1 C1 2.130(2) . ?
Mg1 H1N 2.33(2) . ?
O1 C40 1.454(3) . ?
O1 C43 1.464(3) . ?
O2 C44 1.441(3) . ?
O2 C47 1.447(3) . ?
N1 C7 1.366(3) . ?
N1 H1N 0.87(3) . ?
C1 C2 1.403(3) . ?
C1 C6 1.406(3) . ?
C2 C3 1.398(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.428(3) . ?
C7 C12 1.433(3) . ?
C8 C9 1.396(3) . ?
C8 C13 1.526(3) . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(3) . ?
C10 C26 1.513(3) . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 C27 1.529(3) . ?
C13 C14 1.522(3) . ?
C13 C20 1.533(3) . ?
C13 H13 1.0000 . ?
C14 C15 1.383(3) . ?
C14 C19 1.399(3) . ?
C15 C16 1.413(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.368(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.387(3) . ?
C20 C25 1.398(3) . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.526(3) . ?
C27 C34 1.528(3) . ?
C27 H27 1.0000 . ?
C28 C33 1.391(3) . ?
C28 C29 1.394(3) . ?
C29 C30 1.383(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.391(3) . ?
C34 C39 1.396(3) . ?
C35 C36 1.393(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.500(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.486(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.501(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.514(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.472(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.508(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
