#------------------------------------------------------------------------------
#$Date: 2022-05-17 01:58:40 +0300 (Tue, 17 May 2022) $
#$Revision: 275463 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/02/7710274.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_7710274
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         'C74 H72 Mg N2 O2, C4 H8 O'
_chemical_formula_sum            'C78 H80 Mg N2 O3'
_chemical_formula_weight         1117.75
_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   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                103.213(1)
_cell_angle_beta                 95.942(1)
_cell_angle_gamma                93.433(1)
_cell_formula_units_Z            2
_cell_length_a                   11.6149(2)
_cell_length_b                   11.8127(3)
_cell_length_c                   23.2496(5)
_cell_measurement_reflns_used    33576
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      1.769
_cell_volume                     3077.27(12)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0484
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33576
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.769
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6305
_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    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         12477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0956
_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)+(0.0627P)²+15.0556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2448
_refine_ls_wR_factor_ref         0.2582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9907
_reflns_number_total             12477
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01121b2.cif
_cod_data_source_block           FO7392_2b
_cod_database_code               7710274
_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   0.992
_shelx_estimated_absorpt_t_max   0.993
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 0.42179(11) 0.68255(11) 0.73415(6) 0.0183(3) Uani 1 1 d . . . . .
O1 O 0.4955(3) 0.6040(2) 0.79593(13) 0.0279(7) Uani 1 1 d . . . . .
O2 O 0.5594(2) 0.6590(2) 0.68749(12) 0.0226(6) Uani 1 1 d . . . . .
N1 N 0.2961(3) 0.5777(3) 0.67987(15) 0.0202(7) Uani 1 1 d . . . . .
N2 N 0.4232(3) 0.8494(3) 0.77370(15) 0.0202(7) Uani 1 1 d . . . . .
C1 C 0.1859(3) 0.5249(3) 0.67699(17) 0.0182(7) Uani 1 1 d . . . . .
C2 C 0.1368(3) 0.4327(3) 0.62692(16) 0.0176(7) Uani 1 1 d . . . . .
C3 C 0.0280(3) 0.3781(3) 0.62641(17) 0.0190(7) Uani 1 1 d . . . . .
H3 H -0.002462 0.317810 0.592763 0.023 Uiso 1 1 calc R U . . .
C4 C -0.0391(3) 0.4078(3) 0.67323(17) 0.0195(8) Uani 1 1 d . . . . .
C5 C 0.0068(3) 0.4992(3) 0.72059(17) 0.0202(8) Uani 1 1 d . . . . .
H5 H -0.038164 0.522873 0.752453 0.024 Uiso 1 1 calc R U . . .
C6 C 0.1157(3) 0.5575(3) 0.72346(17) 0.0184(7) Uani 1 1 d . . . . .
C7 C 0.2054(3) 0.3986(3) 0.57385(17) 0.0199(8) Uani 1 1 d . . . . .
H7 H 0.231017 0.472944 0.563391 0.024 Uiso 1 1 calc R U . . .
C8 C 0.1347(3) 0.3222(4) 0.51797(17) 0.0214(8) Uani 1 1 d . . . . .
C9 C 0.0891(3) 0.3750(4) 0.47295(18) 0.0259(9) Uani 1 1 d . . . . .
H9 H 0.100826 0.457272 0.478361 0.031 Uiso 1 1 calc R U . . .
C10 C 0.0270(4) 0.3078(5) 0.42065(19) 0.0326(10) Uani 1 1 d . . . . .
H10 H -0.002284 0.343938 0.390286 0.039 Uiso 1 1 calc R U . . .
C11 C 0.0081(4) 0.1886(4) 0.41293(19) 0.0331(11) Uani 1 1 d . . . . .
H11 H -0.033946 0.142729 0.377149 0.040 Uiso 1 1 calc R U . . .
C12 C 0.0504(4) 0.1355(4) 0.4574(2) 0.0311(10) Uani 1 1 d . . . . .
H12 H 0.036061 0.053629 0.452347 0.037 Uiso 1 1 calc R U . . .
C13 C 0.1139(3) 0.2027(4) 0.50926(18) 0.0252(9) Uani 1 1 d . . . . .
H13 H 0.143463 0.165734 0.539255 0.030 Uiso 1 1 calc R U . . .
C14 C 0.3172(3) 0.3396(3) 0.58749(17) 0.0204(8) Uani 1 1 d . . . . .
C15 C 0.3977(3) 0.3258(4) 0.54637(19) 0.0277(9) Uani 1 1 d . . . . .
H15 H 0.382969 0.353041 0.511126 0.033 Uiso 1 1 calc R U . . .
C16 C 0.4994(4) 0.2726(4) 0.5563(2) 0.0310(10) Uani 1 1 d . . . . .
H16 H 0.553195 0.263052 0.527766 0.037 Uiso 1 1 calc R U . . .
C17 C 0.5219(3) 0.2336(4) 0.6080(2) 0.0293(10) Uani 1 1 d . . . . .
H17 H 0.591383 0.197979 0.615297 0.035 Uiso 1 1 calc R U . . .
C18 C 0.4421(4) 0.2470(4) 0.6490(2) 0.0262(9) Uani 1 1 d . . . . .
H18 H 0.456835 0.220010 0.684319 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3399(3) 0.3000(4) 0.63861(18) 0.0251(9) Uani 1 1 d . . . . .
H19 H 0.285757 0.308824 0.666943 0.030 Uiso 1 1 calc R U . . .
C20 C -0.1564(3) 0.3442(4) 0.67299(19) 0.0255(9) Uani 1 1 d . . . . .
H20A H -0.208231 0.350190 0.637970 0.038 Uiso 1 1 calc R U . . .
H20B H -0.190055 0.379385 0.709161 0.038 Uiso 1 1 calc R U . . .
H20C H -0.146843 0.261796 0.671692 0.038 Uiso 1 1 calc R U . . .
C21 C 0.1566(3) 0.6545(3) 0.77889(17) 0.0196(8) Uani 1 1 d . . . . .
H21 H 0.223986 0.700348 0.769081 0.024 Uiso 1 1 calc R U . . .
C22 C 0.2016(3) 0.6080(4) 0.83275(18) 0.0213(8) Uani 1 1 d . . . . .
C23 C 0.2207(4) 0.4917(4) 0.8273(2) 0.0276(9) Uani 1 1 d . . . . .
H23 H 0.205916 0.438924 0.789328 0.033 Uiso 1 1 calc R U . . .
C24 C 0.2613(4) 0.4505(4) 0.8766(2) 0.0367(11) Uani 1 1 d . . . . .
H24 H 0.273272 0.370275 0.872045 0.044 Uiso 1 1 calc R U . . .
C25 C 0.2842(4) 0.5261(4) 0.9321(2) 0.0374(11) Uani 1 1 d . . . . .
H25 H 0.311210 0.497935 0.965780 0.045 Uiso 1 1 calc R U . . .
C26 C 0.2675(4) 0.6425(4) 0.9384(2) 0.0351(10) Uani 1 1 d . . . . .
H26 H 0.283575 0.695055 0.976381 0.042 Uiso 1 1 calc R U . . .
C27 C 0.2273(4) 0.6832(4) 0.88907(19) 0.0288(9) Uani 1 1 d . . . . .
H27 H 0.217162 0.763880 0.893782 0.035 Uiso 1 1 calc R U . . .
C28 C 0.0627(3) 0.7382(3) 0.79215(17) 0.0194(8) Uani 1 1 d . . . . .
C29 C -0.0187(3) 0.7281(4) 0.83145(18) 0.0245(8) Uani 1 1 d . . . . .
H29 H -0.015213 0.667764 0.852306 0.029 Uiso 1 1 calc R U . . .
C30 C -0.1046(4) 0.8053(4) 0.84036(19) 0.0288(9) Uani 1 1 d . . . . .
H30 H -0.158611 0.797600 0.867516 0.035 Uiso 1 1 calc R U . . .
C31 C -0.1120(4) 0.8933(4) 0.8100(2) 0.0309(10) Uani 1 1 d . . . . .
H31 H -0.170876 0.945756 0.816074 0.037 Uiso 1 1 calc R U . . .
C32 C -0.0325(4) 0.9037(4) 0.7708(2) 0.0303(9) Uani 1 1 d . . . . .
H32 H -0.037218 0.963529 0.749600 0.036 Uiso 1 1 calc R U . . .
C33 C 0.0540(3) 0.8279(3) 0.76194(18) 0.0226(8) Uani 1 1 d . . . . .
H33 H 0.108121 0.836750 0.735003 0.027 Uiso 1 1 calc R U . . .
C34 C 0.3540(3) 0.9350(3) 0.76164(17) 0.0175(7) Uani 1 1 d . . . . .
C35 C 0.3085(3) 1.0152(3) 0.80726(16) 0.0185(7) Uani 1 1 d . . . . .
C36 C 0.2315(3) 1.0934(3) 0.79246(17) 0.0207(8) Uani 1 1 d . . . . .
H36 H 0.202199 1.146741 0.823500 0.025 Uiso 1 1 calc R U . . .
C37 C 0.1964(3) 1.0956(3) 0.73382(17) 0.0195(8) Uani 1 1 d . . . . .
C38 C 0.2475(3) 1.0220(3) 0.68957(17) 0.0191(8) Uani 1 1 d . . . . .
H38 H 0.227466 1.024847 0.649288 0.023 Uiso 1 1 calc R U . . .
C39 C 0.3267(3) 0.9444(3) 0.70226(17) 0.0177(7) Uani 1 1 d . . . . .
C40 C 0.3441(3) 1.0119(3) 0.87163(17) 0.0209(8) Uani 1 1 d . . . . .
H40 H 0.334297 0.927718 0.872694 0.025 Uiso 1 1 calc R U . . .
C41 C 0.2661(4) 1.0739(3) 0.91506(17) 0.0225(8) Uani 1 1 d . . . . .
C42 C 0.1551(4) 1.0216(4) 0.91417(18) 0.0252(9) Uani 1 1 d . . . . .
H42 H 0.129924 0.950089 0.886173 0.030 Uiso 1 1 calc R U . . .
C43 C 0.0805(4) 1.0729(4) 0.95384(19) 0.0316(10) Uani 1 1 d . . . . .
H43 H 0.005131 1.035856 0.952801 0.038 Uiso 1 1 calc R U . . .
C44 C 0.1151(4) 1.1767(4) 0.9945(2) 0.0363(11) Uani 1 1 d . . . . .
H44 H 0.064545 1.210953 1.021879 0.044 Uiso 1 1 calc R U . . .
C45 C 0.2249(4) 1.2310(4) 0.9951(2) 0.0362(11) Uani 1 1 d . . . . .
H45 H 0.248850 1.303498 1.022506 0.043 Uiso 1 1 calc R U . . .
C46 C 0.2998(4) 1.1798(4) 0.95571(19) 0.0298(9) Uani 1 1 d . . . . .
H46 H 0.374719 1.217599 0.956599 0.036 Uiso 1 1 calc R U . . .
C47 C 0.4739(3) 1.0499(3) 0.89057(17) 0.0211(8) Uani 1 1 d . . . . .
C48 C 0.5384(4) 0.9905(4) 0.92673(18) 0.0259(9) Uani 1 1 d . . . . .
H48 H 0.501517 0.928656 0.939867 0.031 Uiso 1 1 calc R U . . .
C49 C 0.6567(4) 1.0223(4) 0.94343(19) 0.0307(10) Uani 1 1 d . . . . .
H49 H 0.700102 0.982697 0.968425 0.037 Uiso 1 1 calc R U . . .
C50 C 0.7112(4) 1.1110(4) 0.9238(2) 0.0309(10) Uani 1 1 d . . . . .
H50 H 0.792335 1.130839 0.934506 0.037 Uiso 1 1 calc R U . . .
C51 C 0.6480(4) 1.1713(4) 0.8886(2) 0.0329(10) Uani 1 1 d . . . . .
H51 H 0.684788 1.234022 0.876153 0.039 Uiso 1 1 calc R U . . .
C52 C 0.5301(4) 1.1389(4) 0.87183(18) 0.0268(9) Uani 1 1 d . . . . .
H52 H 0.487220 1.178960 0.846874 0.032 Uiso 1 1 calc R U . . .
C53 C 0.1053(4) 1.1732(4) 0.71822(19) 0.0251(9) Uani 1 1 d . . . . .
H53A H 0.092322 1.162535 0.674923 0.038 Uiso 1 1 calc R U . . .
H53B H 0.131866 1.254932 0.736873 0.038 Uiso 1 1 calc R U . . .
H53C H 0.032518 1.152530 0.732763 0.038 Uiso 1 1 calc R U . . .
C54 C 0.3908(3) 0.8760(3) 0.65327(16) 0.0186(7) Uani 1 1 d . . . . .
H54 H 0.391676 0.794905 0.659374 0.022 Uiso 1 1 calc R U . . .
C55 C 0.5186(3) 0.9234(4) 0.65852(18) 0.0224(8) Uani 1 1 d . . . . .
C56 C 0.5716(3) 1.0129(4) 0.70476(19) 0.0252(8) Uani 1 1 d . . . . .
H56 H 0.527907 1.048716 0.735284 0.030 Uiso 1 1 calc R U . . .
C57 C 0.6889(4) 1.0511(4) 0.7070(2) 0.0345(10) Uani 1 1 d . . . . .
H57 H 0.724108 1.113002 0.738809 0.041 Uiso 1 1 calc R U . . .
C58 C 0.7536(4) 0.9989(5) 0.6629(2) 0.0383(12) Uani 1 1 d . . . . .
H58 H 0.833122 1.024879 0.664448 0.046 Uiso 1 1 calc R U . . .
C59 C 0.7021(4) 0.9090(5) 0.6168(2) 0.0344(11) Uani 1 1 d . . . . .
H59 H 0.746370 0.872410 0.586789 0.041 Uiso 1 1 calc R U . . .
C60 C 0.5860(4) 0.8724(4) 0.61445(19) 0.0261(9) Uani 1 1 d . . . . .
H60 H 0.551152 0.811202 0.582209 0.031 Uiso 1 1 calc R U . . .
C61 C 0.3327(3) 0.8646(3) 0.59050(17) 0.0192(8) Uani 1 1 d . . . . .
C62 C 0.3468(4) 0.9539(4) 0.56104(18) 0.0247(8) Uani 1 1 d . . . . .
H62 H 0.394749 1.022827 0.580414 0.030 Uiso 1 1 calc R U . . .
C63 C 0.2925(4) 0.9440(4) 0.50431(18) 0.0270(9) Uani 1 1 d . . . . .
H63 H 0.303820 1.005565 0.484838 0.032 Uiso 1 1 calc R U . . .
C64 C 0.2212(4) 0.8443(4) 0.47554(18) 0.0270(9) Uani 1 1 d . . . . .
H64 H 0.181498 0.838360 0.436986 0.032 Uiso 1 1 calc R U . . .
C65 C 0.2086(4) 0.7541(4) 0.50347(19) 0.0273(9) Uani 1 1 d . . . . .
H65 H 0.162880 0.684210 0.483313 0.033 Uiso 1 1 calc R U . . .
C66 C 0.2621(3) 0.7646(4) 0.56081(18) 0.0231(8) Uani 1 1 d . . . . .
H66 H 0.250492 0.702753 0.580069 0.028 Uiso 1 1 calc R U . . .
C67 C 0.5267(6) 0.4856(5) 0.7752(3) 0.0563(17) Uani 1 1 d . . . . .
H67A H 0.594875 0.485311 0.752872 0.068 Uiso 1 1 calc R U . . .
H67B H 0.461183 0.436750 0.748679 0.068 Uiso 1 1 calc R U . . .
C68 C 0.5545(5) 0.4404(5) 0.8288(3) 0.0499(14) Uani 1 1 d . . . . .
H68A H 0.613190 0.382683 0.822600 0.060 Uiso 1 1 calc R U . . .
H68B H 0.484159 0.404103 0.840350 0.060 Uiso 1 1 calc R U . . .
C69 C 0.6023(6) 0.5498(6) 0.8746(3) 0.067(2) Uani 1 1 d . . . . .
H69A H 0.591908 0.541642 0.915240 0.080 Uiso 1 1 calc R U . . .
H69B H 0.686068 0.567085 0.872530 0.080 Uiso 1 1 calc R U . . .
C70 C 0.5329(4) 0.6445(4) 0.8587(2) 0.0354(10) Uani 1 1 d . . . . .
H70A H 0.465281 0.655271 0.881477 0.042 Uiso 1 1 calc R U . . .
H70B H 0.581544 0.719447 0.867201 0.042 Uiso 1 1 calc R U . . .
C71 C 0.6734(3) 0.7148(4) 0.71606(19) 0.0246(8) Uani 1 1 d . . . . .
H71A H 0.683116 0.715477 0.758942 0.030 Uiso 1 1 calc R U . . .
H71B H 0.683525 0.796127 0.711666 0.030 Uiso 1 1 calc R U . . .
C72 C 0.7590(4) 0.6410(4) 0.6838(2) 0.0379(11) Uani 1 1 d . . . . .
H72A H 0.777757 0.576378 0.702806 0.045 Uiso 1 1 calc R U . . .
H72B H 0.831755 0.688473 0.682972 0.045 Uiso 1 1 calc R U . . .
C73 C 0.6959(4) 0.5946(4) 0.6215(2) 0.0341(10) Uani 1 1 d . . . . .
H73A H 0.703856 0.652284 0.596956 0.041 Uiso 1 1 calc R U . . .
H73B H 0.725609 0.520822 0.601437 0.041 Uiso 1 1 calc R U . . .
C74 C 0.5710(4) 0.5747(4) 0.6327(2) 0.0302(10) Uani 1 1 d . . . . .
H74A H 0.516986 0.587627 0.599397 0.036 Uiso 1 1 calc R U . . .
H74B H 0.554261 0.494163 0.637009 0.036 Uiso 1 1 calc R U . . .
O1T O 0.8470(4) 0.4184(5) 0.85478(18) 0.0690(14) Uani 1 1 d . . . . .
C1T C 0.9014(8) 0.4653(7) 0.9130(3) 0.083(3) Uani 1 1 d . . . . .
H1TA H 0.842974 0.494300 0.939651 0.100 Uiso 1 1 calc R U . . .
H1TB H 0.958413 0.531420 0.913498 0.100 Uiso 1 1 calc R U . . .
C2T C 0.9603(5) 0.3729(5) 0.9332(2) 0.0504(14) Uani 1 1 d . . . . .
H2TA H 0.914010 0.339625 0.959836 0.060 Uiso 1 1 calc R U . . .
H2TB H 1.037879 0.403310 0.954929 0.060 Uiso 1 1 calc R U . . .
C3T C 0.9712(5) 0.2813(5) 0.8768(2) 0.0407(12) Uani 1 1 d . . . . .
H3TA H 1.053705 0.269500 0.872217 0.049 Uiso 1 1 calc R U . . .
H3TB H 0.929619 0.205829 0.877087 0.049 Uiso 1 1 calc R U . . .
C4T C 0.9155(5) 0.3321(5) 0.8278(2) 0.0427(12) Uani 1 1 d . . . . .
H4TA H 0.975801 0.366704 0.808214 0.051 Uiso 1 1 calc R U . . .
H4TB H 0.866737 0.270669 0.797374 0.051 Uiso 1 1 calc R U . . .
H1N2 H 0.437(4) 0.862(4) 0.814(2) 0.024(12) Uiso 1 1 d . . . . .
H1N1 H 0.328(5) 0.541(5) 0.645(2) 0.037(14) 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
N2 Mg1 N1 129.29(15) . . ?
N2 Mg1 O2 109.20(14) . . ?
N1 Mg1 O2 102.47(13) . . ?
N2 Mg1 O1 106.41(14) . . ?
N1 Mg1 O1 111.31(14) . . ?
O2 Mg1 O1 91.54(13) . . ?
C70 O1 C67 109.6(3) . . ?
C70 O1 Mg1 132.9(3) . . ?
C67 O1 Mg1 117.4(3) . . ?
C74 O2 C71 110.4(3) . . ?
C74 O2 Mg1 129.7(2) . . ?
C71 O2 Mg1 118.6(2) . . ?
C1 N1 Mg1 143.5(3) . . ?
C1 N1 H1N1 108(3) . . ?
Mg1 N1 H1N1 107(3) . . ?
C34 N2 Mg1 131.3(3) . . ?
C34 N2 H1N2 107(3) . . ?
Mg1 N2 H1N2 112(3) . . ?
N1 C1 C6 121.7(3) . . ?
N1 C1 C2 121.7(3) . . ?
C6 C1 C2 116.6(3) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 C7 120.6(3) . . ?
C1 C2 C7 119.0(3) . . ?
C2 C3 C4 122.8(3) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 116.8(3) . . ?
C5 C4 C20 121.0(3) . . ?
C3 C4 C20 122.2(3) . . ?
C4 C5 C6 122.9(4) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 C21 117.4(3) . . ?
C1 C6 C21 122.1(3) . . ?
C8 C7 C2 114.4(3) . . ?
C8 C7 C14 108.6(3) . . ?
C2 C7 C14 114.0(3) . . ?
C8 C7 H7 106.4 . . ?
C2 C7 H7 106.4 . . ?
C14 C7 H7 106.4 . . ?
C13 C8 C9 118.3(4) . . ?
C13 C8 C7 122.8(4) . . ?
C9 C8 C7 118.9(4) . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C8 C13 C12 121.2(4) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C19 C14 C15 119.0(4) . . ?
C19 C14 C7 122.4(3) . . ?
C15 C14 C7 118.6(4) . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 120.5(4) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C28 C21 C6 110.5(3) . . ?
C28 C21 C22 113.0(3) . . ?
C6 C21 C22 113.0(3) . . ?
C28 C21 H21 106.6 . . ?
C6 C21 H21 106.6 . . ?
C22 C21 H21 106.6 . . ?
C23 C22 C27 117.6(4) . . ?
C23 C22 C21 121.8(4) . . ?
C27 C22 C21 120.6(4) . . ?
C22 C23 C24 121.2(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 120.2(5) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 119.6(4) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 121.4(4) . . ?
C26 C27 H27 119.3 . . ?
C22 C27 H27 119.3 . . ?
C29 C28 C33 117.8(4) . . ?
C29 C28 C21 123.5(4) . . ?
C33 C28 C21 118.7(3) . . ?
C30 C29 C28 120.8(4) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 120.6(4) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 119.1(4) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C33 120.8(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C28 121.0(4) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
N2 C34 C39 120.0(3) . . ?
N2 C34 C35 122.2(3) . . ?
C39 C34 C35 117.8(3) . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 C40 121.5(3) . . ?
C34 C35 C40 118.4(3) . . ?
C37 C36 C35 122.1(3) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 117.4(3) . . ?
C36 C37 C53 121.5(3) . . ?
C38 C37 C53 121.0(3) . . ?
C39 C38 C37 122.4(3) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C38 C39 C34 119.8(3) . . ?
C38 C39 C54 120.4(3) . . ?
C34 C39 C54 119.6(3) . . ?
C41 C40 C35 114.1(3) . . ?
C41 C40 C47 113.4(3) . . ?
C35 C40 C47 111.4(3) . . ?
C41 C40 H40 105.7 . . ?
C35 C40 H40 105.7 . . ?
C47 C40 H40 105.7 . . ?
C46 C41 C42 118.3(4) . . ?
C46 C41 C40 123.6(4) . . ?
C42 C41 C40 118.1(4) . . ?
C41 C42 C43 120.8(4) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 120.5(4) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.3(4) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C44 C45 C46 120.4(4) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 120.7(4) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C52 C47 C48 118.7(4) . . ?
C52 C47 C40 122.2(4) . . ?
C48 C47 C40 119.1(4) . . ?
C49 C48 C47 120.0(4) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C50 C49 C48 120.3(4) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 120.2(4) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C52 119.3(4) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.4 . . ?
C47 C52 C51 121.5(4) . . ?
C47 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C37 C53 H53A 109.5 . . ?
C37 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C37 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C61 C54 C39 114.7(3) . . ?
C61 C54 C55 110.0(3) . . ?
C39 C54 C55 112.4(3) . . ?
C61 C54 H54 106.4 . . ?
C39 C54 H54 106.4 . . ?
C55 C54 H54 106.4 . . ?
C56 C55 C60 118.0(4) . . ?
C56 C55 C54 123.7(4) . . ?
C60 C55 C54 118.3(4) . . ?
C55 C56 C57 120.7(4) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C58 C57 C56 120.1(4) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C59 C58 C57 119.7(4) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C58 C59 C60 119.9(4) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C55 121.5(4) . . ?
C59 C60 H60 119.2 . . ?
C55 C60 H60 119.2 . . ?
C66 C61 C62 118.0(4) . . ?
C66 C61 C54 120.7(3) . . ?
C62 C61 C54 121.3(3) . . ?
C63 C62 C61 121.2(4) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C62 C63 C64 120.2(4) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C65 C64 C63 119.3(4) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C64 C65 C66 120.5(4) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 120.8(4) . . ?
C65 C66 H66 119.6 . . ?
C61 C66 H66 119.6 . . ?
O1 C67 C68 106.5(5) . . ?
O1 C67 H67A 110.4 . . ?
C68 C67 H67A 110.4 . . ?
O1 C67 H67B 110.4 . . ?
C68 C67 H67B 110.4 . . ?
H67A C67 H67B 108.6 . . ?
C67 C68 C69 102.0(5) . . ?
C67 C68 H68A 111.4 . . ?
C69 C68 H68A 111.4 . . ?
C67 C68 H68B 111.4 . . ?
C69 C68 H68B 111.4 . . ?
H68A C68 H68B 109.2 . . ?
C70 C69 C68 104.7(4) . . ?
C70 C69 H69A 110.8 . . ?
C68 C69 H69A 110.8 . . ?
C70 C69 H69B 110.8 . . ?
C68 C69 H69B 110.8 . . ?
H69A C69 H69B 108.9 . . ?
O1 C70 C69 104.8(4) . . ?
O1 C70 H70A 110.8 . . ?
C69 C70 H70A 110.8 . . ?
O1 C70 H70B 110.8 . . ?
C69 C70 H70B 110.8 . . ?
H70A C70 H70B 108.9 . . ?
O2 C71 C72 104.5(3) . . ?
O2 C71 H71A 110.8 . . ?
C72 C71 H71A 110.8 . . ?
O2 C71 H71B 110.8 . . ?
C72 C71 H71B 110.8 . . ?
H71A C71 H71B 108.9 . . ?
C71 C72 C73 103.6(4) . . ?
C71 C72 H72A 111.0 . . ?
C73 C72 H72A 111.0 . . ?
C71 C72 H72B 111.0 . . ?
C73 C72 H72B 111.0 . . ?
H72A C72 H72B 109.0 . . ?
C74 C73 C72 103.0(4) . . ?
C74 C73 H73A 111.2 . . ?
C72 C73 H73A 111.2 . . ?
C74 C73 H73B 111.2 . . ?
C72 C73 H73B 111.2 . . ?
H73A C73 H73B 109.1 . . ?
O2 C74 C73 105.4(3) . . ?
O2 C74 H74A 110.7 . . ?
C73 C74 H74A 110.7 . . ?
O2 C74 H74B 110.7 . . ?
C73 C74 H74B 110.7 . . ?
H74A C74 H74B 108.8 . . ?
C4T O1T C1T 106.9(4) . . ?
O1T C1T C2T 108.0(5) . . ?
O1T C1T H1TA 110.1 . . ?
C2T C1T H1TA 110.1 . . ?
O1T C1T H1TB 110.1 . . ?
C2T C1T H1TB 110.1 . . ?
H1TA C1T H1TB 108.4 . . ?
C1T C2T C3T 105.1(5) . . ?
C1T C2T H2TA 110.7 . . ?
C3T C2T H2TA 110.7 . . ?
C1T C2T H2TB 110.7 . . ?
C3T C2T H2TB 110.7 . . ?
H2TA C2T H2TB 108.8 . . ?
C4T C3T C2T 103.7(4) . . ?
C4T C3T H3TA 111.0 . . ?
C2T C3T H3TA 111.0 . . ?
C4T C3T H3TB 111.0 . . ?
C2T C3T H3TB 111.0 . . ?
H3TA C3T H3TB 109.0 . . ?
O1T C4T C3T 106.5(4) . . ?
O1T C4T H4TA 110.4 . . ?
C3T C4T H4TA 110.4 . . ?
O1T C4T H4TB 110.4 . . ?
C3T C4T H4TB 110.4 . . ?
H4TA C4T H4TB 108.6 . . ?
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 N2 1.973(4) . ?
Mg1 N1 1.986(3) . ?
Mg1 O2 2.021(3) . ?
Mg1 O1 2.026(3) . ?
O1 C70 1.440(5) . ?
O1 C67 1.452(5) . ?
O2 C74 1.451(5) . ?
O2 C71 1.464(4) . ?
N1 C1 1.378(5) . ?
N1 H1N1 0.95(5) . ?
N2 C34 1.388(5) . ?
N2 H1N2 0.92(5) . ?
C1 C6 1.419(5) . ?
C1 C2 1.441(5) . ?
C2 C3 1.381(5) . ?
C2 C7 1.528(5) . ?
C3 C4 1.396(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(5) . ?
C4 C20 1.515(5) . ?
C5 C6 1.392(5) . ?
C5 H5 0.9500 . ?
C6 C21 1.527(5) . ?
C7 C8 1.527(5) . ?
C7 C14 1.549(5) . ?
C7 H7 1.0000 . ?
C8 C13 1.382(6) . ?
C8 C9 1.411(6) . ?
C9 C10 1.392(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.380(6) . ?
C14 C15 1.395(5) . ?
C15 C16 1.394(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.399(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C28 1.525(5) . ?
C21 C22 1.535(5) . ?
C21 H21 1.0000 . ?
C22 C23 1.384(6) . ?
C22 C27 1.396(6) . ?
C23 C24 1.394(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.399(5) . ?
C28 C33 1.401(6) . ?
C29 C30 1.391(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.415(5) . ?
C34 C35 1.421(5) . ?
C35 C36 1.397(5) . ?
C35 C40 1.521(5) . ?
C36 C37 1.388(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(5) . ?
C37 C53 1.511(5) . ?
C38 C39 1.393(5) . ?
C38 H38 0.9500 . ?
C39 C54 1.527(5) . ?
C40 C41 1.519(5) . ?
C40 C47 1.536(5) . ?
C40 H40 1.0000 . ?
C41 C46 1.391(6) . ?
C41 C42 1.392(6) . ?
C42 C43 1.394(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.391(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.382(6) . ?
C47 C48 1.401(5) . ?
C48 C49 1.393(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.386(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C61 1.517(5) . ?
C54 C55 1.538(5) . ?
C54 H54 1.0000 . ?
C55 C56 1.384(6) . ?
C55 C60 1.403(6) . ?
C56 C57 1.402(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.387(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.380(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.383(6) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.392(5) . ?
C61 C62 1.393(6) . ?
C62 C63 1.379(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.389(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.376(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.387(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.478(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.509(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.508(7) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.507(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.518(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.513(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O1T C4T 1.405(6) . ?
O1T C1T 1.406(8) . ?
C1T C2T 1.462(8) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C2T C3T 1.519(7) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C3T C4T 1.512(7) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
