#------------------------------------------------------------------------------
#$Date: 2022-05-17 01:58:40 +0300 (Tue, 17 May 2022) $
#$Revision: 275463 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/02/7710273.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_7710273
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         'C45 H53 Mg N O2'
_chemical_formula_sum            'C45 H53 Mg N O2'
_chemical_formula_weight         664.19
_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                 124.620(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.9665(5)
_cell_length_b                   17.3376(4)
_cell_length_c                   18.9540(5)
_cell_measurement_reflns_used    40739
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      1.470
_cell_volume                     7563.0(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 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40739
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.470
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6796
_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    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.078
_refine_diff_density_max         1.362
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8671
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0884
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0638P)²+30.1321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2154
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6309
_reflns_number_total             8671
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01121b2.cif
_cod_data_source_block           FO7475_2bBu
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7710273
_shelx_shelxl_version_number     2019/1
_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   0.993
_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 0.71079   27.928   17.331   18.949   89.992  124.578   90.010 
;
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 0.22483(5) 0.74927(6) 0.73902(7) 0.0324(3) Uani 1 1 d . . . . .
O1 O 0.24692(10) 0.85081(12) 0.71018(14) 0.0350(5) Uani 1 1 d . . . . .
O2 O 0.28862(11) 0.77379(12) 0.86948(14) 0.0376(6) Uani 1 1 d . . . . .
N1 N 0.27502(11) 0.66784(14) 0.73688(16) 0.0250(5) Uani 1 1 d . . . . .
C1 C 0.28146(12) 0.61381(15) 0.69066(18) 0.0219(6) Uani 1 1 d . . . . .
C2 C 0.23297(11) 0.58927(15) 0.60860(17) 0.0215(5) Uani 1 1 d . . . . .
C3 C 0.24120(12) 0.53561(15) 0.56143(18) 0.0231(6) Uani 1 1 d . . . . .
H3A H 0.208422 0.520439 0.506833 0.028 Uiso 1 1 calc R U . . .
C4 C 0.29467(12) 0.50331(15) 0.59008(18) 0.0242(6) Uani 1 1 d . . . . .
C5 C 0.34140(12) 0.52422(15) 0.67187(18) 0.0225(6) Uani 1 1 d . . . . .
H5A H 0.378171 0.501147 0.694143 0.027 Uiso 1 1 calc R U . . .
C6 C 0.33646(11) 0.57735(15) 0.72218(17) 0.0209(5) Uani 1 1 d . . . . .
C7 C 0.30225(14) 0.44747(18) 0.5359(2) 0.0324(7) Uani 1 1 d . . . . .
H7A H 0.325280 0.403153 0.570996 0.049 Uiso 1 1 calc R U . . .
H7B H 0.322352 0.473329 0.513809 0.049 Uiso 1 1 calc R U . . .
H7C H 0.264054 0.429697 0.487854 0.049 Uiso 1 1 calc R U . . .
C8 C 0.17271(12) 0.62118(16) 0.57552(19) 0.0238(6) Uani 1 1 d . . . . .
C9 C 0.12362(12) 0.56968(17) 0.50730(19) 0.0273(6) Uani 1 1 d . . . . .
C10 C 0.09299(14) 0.52123(18) 0.5267(2) 0.0366(7) Uani 1 1 d . . . . .
H10A H 0.102283 0.520155 0.583348 0.044 Uiso 1 1 calc R U . . .
C11 C 0.04854(15) 0.4740(2) 0.4634(3) 0.0467(9) Uani 1 1 d . . . . .
H11A H 0.027290 0.442006 0.477036 0.056 Uiso 1 1 calc R U . . .
C12 C 0.03539(15) 0.4737(2) 0.3813(3) 0.0495(10) Uani 1 1 d . . . . .
H12A H 0.006072 0.440403 0.339023 0.059 Uiso 1 1 calc R U . . .
C13 C 0.06493(14) 0.5219(2) 0.3612(2) 0.0428(9) Uani 1 1 d . . . . .
H13A H 0.055893 0.522226 0.304748 0.051 Uiso 1 1 calc R U . . .
C14 C 0.10788(13) 0.57003(19) 0.4232(2) 0.0331(7) Uani 1 1 d . . . . .
H14A H 0.127140 0.604213 0.407882 0.040 Uiso 1 1 calc R U . . .
C15 C 0.16141(12) 0.70406(16) 0.54083(18) 0.0239(6) Uani 1 1 d . . . . .
C16 C 0.20027(13) 0.74517(17) 0.5322(2) 0.0297(6) Uani 1 1 d . . . . .
H16A H 0.236981 0.723442 0.551543 0.036 Uiso 1 1 calc R U . . .
C17 C 0.18560(15) 0.81865(18) 0.4950(2) 0.0352(7) Uani 1 1 d . . . . .
H17A H 0.212453 0.846454 0.489210 0.042 Uiso 1 1 calc R U . . .
C18 C 0.13236(14) 0.85120(18) 0.4667(2) 0.0330(7) Uani 1 1 d . . . . .
H18A H 0.122543 0.900893 0.441013 0.040 Uiso 1 1 calc R U . . .
C19 C 0.09379(14) 0.81124(19) 0.4758(2) 0.0380(8) Uani 1 1 d . . . . .
H19A H 0.057278 0.833404 0.456828 0.046 Uiso 1 1 calc R U . . .
C20 C 0.10816(14) 0.73874(19) 0.5127(2) 0.0368(7) Uani 1 1 d . . . . .
H20A H 0.081253 0.711790 0.519034 0.044 Uiso 1 1 calc R U . . .
C21 C 0.38843(12) 0.59745(16) 0.81227(18) 0.0225(6) Uani 1 1 d . . . . .
C22 C 0.43775(11) 0.53871(16) 0.84765(17) 0.0228(6) Uani 1 1 d . . . . .
C23 C 0.43774(13) 0.47467(18) 0.8919(2) 0.0318(7) Uani 1 1 d . . . . .
H23A H 0.408598 0.469929 0.902734 0.038 Uiso 1 1 calc R U . . .
C24 C 0.47982(15) 0.4175(2) 0.9206(2) 0.0403(8) Uani 1 1 d . . . . .
H24A H 0.478904 0.373812 0.950080 0.048 Uiso 1 1 calc R U . . .
C25 C 0.52289(14) 0.42399(19) 0.9064(2) 0.0372(8) Uani 1 1 d . . . . .
H25A H 0.551780 0.385125 0.926334 0.045 Uiso 1 1 calc R U . . .
C26 C 0.52375(13) 0.48750(19) 0.8628(2) 0.0331(7) Uani 1 1 d . . . . .
H26A H 0.553072 0.492071 0.852342 0.040 Uiso 1 1 calc R U . . .
C27 C 0.48165(13) 0.54463(17) 0.83429(19) 0.0282(6) Uani 1 1 d . . . . .
H27A H 0.482912 0.588397 0.805233 0.034 Uiso 1 1 calc R U . . .
C28 C 0.41063(12) 0.67956(16) 0.81947(19) 0.0261(6) Uani 1 1 d . . . . .
C29 C 0.41302(13) 0.71273(18) 0.7547(2) 0.0320(7) Uani 1 1 d . . . . .
H29A H 0.398101 0.685459 0.702647 0.038 Uiso 1 1 calc R U . . .
C30 C 0.43728(15) 0.7860(2) 0.7657(3) 0.0458(9) Uani 1 1 d . . . . .
H30A H 0.439428 0.808002 0.721694 0.055 Uiso 1 1 calc R U . . .
C31 C 0.45823(14) 0.8267(2) 0.8411(3) 0.0506(11) Uani 1 1 d . . . . .
H31A H 0.474785 0.876458 0.848719 0.061 Uiso 1 1 calc R U . . .
C32 C 0.45492(14) 0.79480(19) 0.9045(3) 0.0447(9) Uani 1 1 d . . . . .
H32A H 0.468612 0.822909 0.955631 0.054 Uiso 1 1 calc R U . . .
C33 C 0.43165(13) 0.72159(18) 0.8941(2) 0.0342(7) Uani 1 1 d . . . . .
H33A H 0.430053 0.699868 0.938745 0.041 Uiso 1 1 calc R U . . .
C34 C 0.30026(15) 0.8595(2) 0.7135(2) 0.0389(8) Uani 1 1 d . . . . .
H34A H 0.300374 0.823321 0.673214 0.047 Uiso 1 1 calc R U . . .
H34B H 0.334820 0.849132 0.772086 0.047 Uiso 1 1 calc R U . . .
C35 C 0.3006(2) 0.9417(2) 0.6882(3) 0.0531(10) Uani 1 1 d . . . . .
H35A H 0.282456 0.945979 0.625792 0.064 Uiso 1 1 calc R U . . .
H35B H 0.340636 0.962330 0.719556 0.064 Uiso 1 1 calc R U . . .
C36 C 0.26489(19) 0.9837(2) 0.7135(3) 0.0506(10) Uani 1 1 d . . . . .
H36A H 0.288680 0.996607 0.775358 0.061 Uiso 1 1 calc R U . . .
H36B H 0.247699 1.031559 0.679765 0.061 Uiso 1 1 calc R U . . .
C37 C 0.21869(16) 0.92552(19) 0.6926(2) 0.0411(8) Uani 1 1 d . . . . .
H37A H 0.204060 0.933676 0.728888 0.049 Uiso 1 1 calc R U . . .
H37B H 0.185699 0.929428 0.631632 0.049 Uiso 1 1 calc R U . . .
C38 C 0.3037(2) 0.8501(2) 0.9079(2) 0.0528(10) Uani 1 1 d . . . . .
H38A H 0.268421 0.882211 0.883715 0.063 Uiso 1 1 calc R U . . .
H38B H 0.330471 0.876166 0.897038 0.063 Uiso 1 1 calc R U . . .
C39 C 0.33291(19) 0.8380(2) 1.0029(2) 0.0514(10) Uani 1 1 d . . . . .
H39A H 0.363047 0.877687 1.036796 0.062 Uiso 0.677(10) 1 calc R U P A 1
H39B H 0.304265 0.839431 1.017871 0.062 Uiso 0.677(10) 1 calc R U P A 1
H39C H 0.375566 0.833529 1.033330 0.062 Uiso 0.323(10) 1 calc R U P A 2
H39D H 0.324101 0.880911 1.028352 0.062 Uiso 0.323(10) 1 calc R U P A 2
C40 C 0.3587(3) 0.7616(3) 1.0176(3) 0.0483(18) Uani 0.677(10) 1 d . . P A 1
H40A H 0.367171 0.738443 1.071346 0.058 Uiso 0.677(10) 1 calc R U P A 1
H40B H 0.394695 0.762956 1.019234 0.058 Uiso 0.677(10) 1 calc R U P A 1
C40A C 0.3081(6) 0.7672(7) 1.0065(7) 0.051(4) Uani 0.323(10) 1 d . . P A 2
H40C H 0.268247 0.774830 0.991338 0.061 Uiso 0.323(10) 1 calc R U P A 2
H40D H 0.332386 0.743021 1.063893 0.061 Uiso 0.323(10) 1 calc R U P A 2
C41 C 0.3082(2) 0.7176(2) 0.9360(2) 0.0615(13) Uani 1 1 d . . . . .
H41A H 0.322823 0.670623 0.924407 0.074 Uiso 0.677(10) 1 calc R U P A 1
H41B H 0.276744 0.703010 0.942712 0.074 Uiso 0.677(10) 1 calc R U P A 1
H41C H 0.347591 0.698472 0.957449 0.074 Uiso 0.323(10) 1 calc R U P A 2
H41D H 0.281074 0.673355 0.916397 0.074 Uiso 0.323(10) 1 calc R U P A 2
C42 C 0.1366(3) 0.8031(4) 0.7772(5) 0.0616(19) Uani 0.614(6) 1 d D U P B 1
H42A H 0.162951 0.847281 0.795251 0.092 Uiso 0.614(6) 1 calc R U P B 1
H42B H 0.096656 0.821675 0.749696 0.092 Uiso 0.614(6) 1 calc R U P B 1
H42C H 0.147622 0.771910 0.827449 0.092 Uiso 0.614(6) 1 calc R U P B 1
C43 C 0.1404(5) 0.7553(6) 0.7154(7) 0.068(2) Uani 0.614(6) 1 d D U P B 1
H43A H 0.118934 0.787991 0.662607 0.081 Uiso 0.614(6) 1 calc R U P B 1
C44 C 0.1001(4) 0.6903(5) 0.6908(6) 0.079(2) Uani 0.614(6) 1 d D U P B 1
H44A H 0.089291 0.668270 0.635316 0.095 Uiso 0.614(6) 1 calc R U P B 1
H44B H 0.064278 0.707485 0.684989 0.095 Uiso 0.614(6) 1 calc R U P B 1
C45 C 0.1314(4) 0.6314(6) 0.7607(6) 0.087(3) Uani 0.614(6) 1 d D U P B 1
H45A H 0.104812 0.589094 0.749931 0.131 Uiso 0.614(6) 1 calc R U P B 1
H45B H 0.145266 0.655462 0.815942 0.131 Uiso 0.614(6) 1 calc R U P B 1
H45C H 0.164551 0.611192 0.761818 0.131 Uiso 0.614(6) 1 calc R U P B 1
C42A C 0.1486(10) 0.7552(12) 0.7379(14) 0.082(4) Uani 0.386(6) 1 d D U P B 2
H42D H 0.155037 0.792697 0.781925 0.099 Uiso 0.386(6) 1 calc R U P B 2
H42E H 0.116239 0.774757 0.681368 0.099 Uiso 0.386(6) 1 calc R U P B 2
C43A C 0.1314(6) 0.6794(10) 0.7547(12) 0.090(3) Uani 0.386(6) 1 d D U P B 2
H43C H 0.163350 0.659686 0.811456 0.108 Uiso 0.386(6) 1 calc R U P B 2
H43D H 0.124622 0.641591 0.710700 0.108 Uiso 0.386(6) 1 calc R U P B 2
C44A C 0.0763(5) 0.6877(10) 0.7527(9) 0.094(3) Uani 0.386(6) 1 d D U P B 2
H44C H 0.065172 0.636403 0.761943 0.112 Uiso 0.386(6) 1 calc R U P B 2
H44D H 0.084645 0.721497 0.800607 0.112 Uiso 0.386(6) 1 calc R U P B 2
C45A C 0.0261(6) 0.7205(10) 0.6705(10) 0.101(5) Uani 0.386(6) 1 d D U P B 2
H45D H -0.010282 0.699557 0.658820 0.152 Uiso 0.386(6) 1 calc R U P B 2
H45E H 0.029715 0.706774 0.623599 0.152 Uiso 0.386(6) 1 calc R U P B 2
H45F H 0.025983 0.776822 0.675268 0.152 Uiso 0.386(6) 1 calc R U P B 2
H1N1 H 0.3098(18) 0.678(2) 0.785(3) 0.050(11) Uiso 1 1 d . . . . .
H8 H 0.1690(12) 0.6190(16) 0.6243(19) 0.017(7) Uiso 1 1 d . . . . .
H21 H 0.3749(14) 0.5954(19) 0.852(2) 0.032(9) 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 106.24(10) . . ?
N1 Mg1 O2 91.72(10) . . ?
O1 Mg1 O2 87.54(10) . . ?
N1 Mg1 C42A 138.1(6) . . ?
O1 Mg1 C42A 114.2(6) . . ?
O2 Mg1 C42A 100.2(6) . . ?
N1 Mg1 C43 136.9(3) . . ?
O1 Mg1 C43 111.6(3) . . ?
O2 Mg1 C43 109.4(3) . . ?
N1 Mg1 H1N1 21.7(10) . . ?
O1 Mg1 H1N1 99.1(10) . . ?
O2 Mg1 H1N1 70.7(10) . . ?
C42A Mg1 H1N1 145.3(11) . . ?
C43 Mg1 H1N1 149.3(10) . . ?
C37 O1 C34 109.0(2) . . ?
C37 O1 Mg1 128.5(2) . . ?
C34 O1 Mg1 122.24(18) . . ?
C41 O2 C38 108.8(3) . . ?
C41 O2 Mg1 122.6(2) . . ?
C38 O2 Mg1 125.5(2) . . ?
C1 N1 Mg1 147.8(2) . . ?
C1 N1 H1N1 109(3) . . ?
Mg1 N1 H1N1 102(3) . . ?
N1 C1 C2 120.9(2) . . ?
N1 C1 C6 122.3(2) . . ?
C2 C1 C6 116.7(2) . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 C8 121.5(2) . . ?
C1 C2 C8 118.8(2) . . ?
C4 C3 C2 123.5(3) . . ?
C4 C3 H3A 118.3 . . ?
C2 C3 H3A 118.3 . . ?
C3 C4 C5 116.9(3) . . ?
C3 C4 C7 122.0(3) . . ?
C5 C4 C7 121.2(3) . . ?
C6 C5 C4 122.7(3) . . ?
C6 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
C5 C6 C1 120.4(2) . . ?
C5 C6 C21 121.1(2) . . ?
C1 C6 C21 118.5(2) . . ?
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 . . ?
C9 C8 C2 112.7(2) . . ?
C9 C8 C15 108.5(2) . . ?
C2 C8 C15 115.1(2) . . ?
C9 C8 H8 104.3(17) . . ?
C2 C8 H8 106.3(16) . . ?
C15 C8 H8 109.3(17) . . ?
C10 C9 C14 117.7(3) . . ?
C10 C9 C8 121.4(3) . . ?
C14 C9 C8 120.9(3) . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 C14 120.0(4) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C13 C14 C9 121.7(3) . . ?
C13 C14 H14A 119.1 . . ?
C9 C14 H14A 119.1 . . ?
C16 C15 C20 118.0(3) . . ?
C16 C15 C8 123.2(2) . . ?
C20 C15 C8 118.7(3) . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C15 121.6(3) . . ?
C19 C20 H20A 119.2 . . ?
C15 C20 H20A 119.2 . . ?
C6 C21 C28 113.1(2) . . ?
C6 C21 C22 112.8(2) . . ?
C28 C21 C22 111.2(2) . . ?
C6 C21 H21 107.6(19) . . ?
C28 C21 H21 105.6(19) . . ?
C22 C21 H21 105.9(18) . . ?
C27 C22 C23 118.1(3) . . ?
C27 C22 C21 122.7(3) . . ?
C23 C22 C21 119.1(3) . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C22 C27 C26 121.1(3) . . ?
C22 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
C33 C28 C29 118.5(3) . . ?
C33 C28 C21 119.6(3) . . ?
C29 C28 C21 121.8(3) . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C32 C31 C30 119.7(3) . . ?
C32 C31 H31A 120.1 . . ?
C30 C31 H31A 120.1 . . ?
C31 C32 C33 120.3(3) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C32 C33 C28 121.1(3) . . ?
C32 C33 H33A 119.5 . . ?
C28 C33 H33A 119.5 . . ?
O1 C34 C35 105.9(3) . . ?
O1 C34 H34A 110.6 . . ?
C35 C34 H34A 110.6 . . ?
O1 C34 H34B 110.6 . . ?
C35 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
C34 C35 C36 103.3(3) . . ?
C34 C35 H35A 111.1 . . ?
C36 C35 H35A 111.1 . . ?
C34 C35 H35B 111.1 . . ?
C36 C35 H35B 111.1 . . ?
H35A C35 H35B 109.1 . . ?
C37 C36 C35 102.5(3) . . ?
C37 C36 H36A 111.3 . . ?
C35 C36 H36A 111.3 . . ?
C37 C36 H36B 111.3 . . ?
C35 C36 H36B 111.3 . . ?
H36A C36 H36B 109.2 . . ?
O1 C37 C36 105.3(3) . . ?
O1 C37 H37A 110.7 . . ?
C36 C37 H37A 110.7 . . ?
O1 C37 H37B 110.7 . . ?
C36 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?
O2 C38 C39 106.1(3) . . ?
O2 C38 H38A 110.5 . . ?
C39 C38 H38A 110.5 . . ?
O2 C38 H38B 110.5 . . ?
C39 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C40A C39 C38 103.1(5) . . ?
C40 C39 C38 103.1(3) . . ?
C40 C39 H39A 111.1 . . ?
C38 C39 H39A 111.1 . . ?
C40 C39 H39B 111.1 . . ?
C38 C39 H39B 111.1 . . ?
H39A C39 H39B 109.1 . . ?
C40A C39 H39C 111.1 . . ?
C38 C39 H39C 111.1 . . ?
C40A C39 H39D 111.1 . . ?
C38 C39 H39D 111.1 . . ?
H39C C39 H39D 109.1 . . ?
C39 C40 C41 100.5(4) . . ?
C39 C40 H40A 111.7 . . ?
C41 C40 H40A 111.7 . . ?
C39 C40 H40B 111.7 . . ?
C41 C40 H40B 111.7 . . ?
H40A C40 H40B 109.4 . . ?
C39 C40A C41 101.1(8) . . ?
C39 C40A H40C 111.5 . . ?
C41 C40A H40C 111.5 . . ?
C39 C40A H40D 111.5 . . ?
C41 C40A H40D 111.5 . . ?
H40C C40A H40D 109.4 . . ?
O2 C41 C40 102.4(3) . . ?
O2 C41 C40A 100.9(5) . . ?
O2 C41 H41A 111.3 . . ?
C40 C41 H41A 111.3 . . ?
O2 C41 H41B 111.3 . . ?
C40 C41 H41B 111.3 . . ?
H41A C41 H41B 109.2 . . ?
O2 C41 H41C 111.6 . . ?
C40A C41 H41C 111.6 . . ?
O2 C41 H41D 111.6 . . ?
C40A C41 H41D 111.6 . . ?
H41C C41 H41D 109.4 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C42 107.0(8) . . ?
C44 C43 Mg1 125.8(8) . . ?
C42 C43 Mg1 115.2(6) . . ?
C44 C43 H43A 101.6 . . ?
C42 C43 H43A 101.6 . . ?
Mg1 C43 H43A 101.6 . . ?
C43 C44 C45 106.5(9) . . ?
C43 C44 H44A 110.4 . . ?
C45 C44 H44A 110.4 . . ?
C43 C44 H44B 110.4 . . ?
C45 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43A C42A Mg1 113.4(15) . . ?
C43A C42A H42D 108.9 . . ?
Mg1 C42A H42D 108.9 . . ?
C43A C42A H42E 108.9 . . ?
Mg1 C42A H42E 108.9 . . ?
H42D C42A H42E 107.7 . . ?
C42A C43A C44A 110.7(13) . . ?
C42A C43A H43C 109.5 . . ?
C44A C43A H43C 109.5 . . ?
C42A C43A H43D 109.5 . . ?
C44A C43A H43D 109.5 . . ?
H43C C43A H43D 108.1 . . ?
C45A C44A C43A 113.5(11) . . ?
C45A C44A H44C 108.9 . . ?
C43A C44A H44C 108.9 . . ?
C45A C44A H44D 108.9 . . ?
C43A C44A H44D 108.9 . . ?
H44C C44A H44D 107.7 . . ?
C44A C45A H45D 109.5 . . ?
C44A C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C44A C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
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 N1 2.007(3) . ?
Mg1 O1 2.040(3) . ?
Mg1 O2 2.113(3) . ?
Mg1 C42A 2.12(2) . ?
Mg1 C43 2.141(11) . ?
Mg1 H1N1 2.36(4) . ?
O1 C37 1.454(4) . ?
O1 C34 1.464(4) . ?
O2 C41 1.434(4) . ?
O2 C38 1.453(4) . ?
N1 C1 1.363(4) . ?
N1 H1N1 0.90(4) . ?
C1 C2 1.429(4) . ?
C1 C6 1.442(4) . ?
C2 C3 1.397(4) . ?
C2 C8 1.529(4) . ?
C3 C4 1.386(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.393(4) . ?
C4 C7 1.511(4) . ?
C5 C6 1.388(4) . ?
C5 H5A 0.9500 . ?
C6 C21 1.526(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.529(4) . ?
C8 C15 1.536(4) . ?
C8 H8 0.99(3) . ?
C9 C10 1.391(4) . ?
C9 C14 1.393(4) . ?
C10 C11 1.400(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.381(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.372(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.384(5) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.385(4) . ?
C15 C20 1.400(4) . ?
C16 C17 1.400(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.384(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.373(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.382(4) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C28 1.528(4) . ?
C21 C22 1.529(4) . ?
C21 H21 1.02(3) . ?
C22 C27 1.391(4) . ?
C22 C23 1.392(4) . ?
C23 C24 1.392(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.381(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.385(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.391(4) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C33 1.390(4) . ?
C28 C29 1.392(4) . ?
C29 C30 1.399(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.389(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.373(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.389(5) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.505(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.517(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.504(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.512(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40A 1.431(12) . ?
C39 C40 1.457(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C40 C41 1.578(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40A C41 1.590(13) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C42 C43 1.488(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.470(10) . ?
C43 H43A 1.0000 . ?
C44 C45 1.498(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C42A C43A 1.496(13) . ?
C42A H42D 0.9900 . ?
C42A H42E 0.9900 . ?
C43A C44A 1.529(12) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44A C45A 1.495(12) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
