#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:08:11 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285958 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713884.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_7713884
loop_
_publ_author_name
'Brouillet, Etienne Volcan'
'Brown, Scott'
'Kennedy, Alan'
'Rae, Annabel'
'Walton, Heather'
'Robertson, Stuart Duncan'
_publ_section_title
;
 Atom economic access to cationic magnesium complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02669H
_journal_year                    2023
_chemical_formula_sum            'C53 H73 Al Mg N6 O2'
_chemical_formula_weight         877.46
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-26 deposited with the CCDC.	2023-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.726(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.2698(12)
_cell_length_b                   9.7287(3)
_cell_length_c                   27.2433(8)
_cell_measurement_reflns_used    10432
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.0820
_cell_measurement_theta_min      4.6010
_cell_volume                     10131.6(5)
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_publication_material  'SHELXL in WINGX'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33647
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        69.999
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_min         5.678
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       'fragment from plate'
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         9585
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0523
_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)+(0.0758P)²+3.1476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1603
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7059
_reflns_number_total             9585
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02669h2.cif
_cod_data_source_block           evb254b
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7713884
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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 0.36693(2) 0.89676(7) 0.63245(2) 0.02763(17) Uani 1 1 d . . . . .
Al1 Al 0.41724(2) 1.18386(7) 0.40459(2) 0.03577(17) Uani 1 1 d . . . . .
O1 O 0.35926(4) 0.77895(14) 0.69059(5) 0.0336(3) Uani 1 1 d . . . . .
O2 O 0.41505(4) 0.83752(16) 0.61808(6) 0.0372(4) Uani 1 1 d . . . . .
N6 N 0.36073(4) 1.09812(17) 0.64518(6) 0.0292(4) Uani 1 1 d . . . . .
N5 N 0.33368(4) 0.88671(17) 0.57257(6) 0.0270(4) Uani 1 1 d . . . . .
N1 N 0.36885(5) 1.17312(19) 0.39632(7) 0.0358(4) Uani 1 1 d . . . . .
N4 N 0.42813(5) 1.28007(19) 0.46162(7) 0.0369(4) Uani 1 1 d . . . . .
C23 C 0.27152(6) 0.7986(2) 0.61866(8) 0.0355(5) Uani 1 1 d . . . . .
H23 H 0.290702 0.844949 0.638610 0.043 Uiso 1 1 calc R U . . .
N2 N 0.43640(5) 1.0100(2) 0.40949(8) 0.0449(5) Uani 1 1 d . . . . .
C22 C 0.33298(6) 0.6790(2) 0.51955(8) 0.0306(4) Uani 1 1 d . . . . .
C18 C 0.28843(6) 0.7109(2) 0.58026(8) 0.0315(4) Uani 1 1 d . . . . .
C34 C 0.36443(6) 1.1574(2) 0.69330(8) 0.0305(4) Uani 1 1 d . . . . .
C29 C 0.32801(5) 1.0001(2) 0.54615(7) 0.0296(4) Uani 1 1 d . . . . .
C39 C 0.39761(6) 1.1907(2) 0.71446(8) 0.0351(5) Uani 1 1 d . . . . .
C17 C 0.31814(5) 0.7583(2) 0.55624(7) 0.0284(4) Uani 1 1 d . . . . .
C32 C 0.35145(6) 1.1797(2) 0.60720(8) 0.0319(5) Uani 1 1 d . . . . .
C21 C 0.31793(6) 0.5516(2) 0.50804(8) 0.0373(5) Uani 1 1 d . . . . .
H21 H 0.327918 0.495950 0.483724 0.045 Uiso 1 1 calc R U . . .
C35 C 0.33419(6) 1.1747(2) 0.72045(8) 0.0340(5) Uani 1 1 d . . . . .
C26 C 0.36520(6) 0.7234(2) 0.49330(8) 0.0352(5) Uani 1 1 d . . . . .
H26 H 0.371308 0.818903 0.504188 0.042 Uiso 1 1 calc R U . . .
C36 C 0.33819(7) 1.2217(2) 0.76857(8) 0.0404(5) Uani 1 1 d . . . . .
H36 H 0.318065 1.232445 0.787328 0.048 Uiso 1 1 calc R U . . .
C38 C 0.39989(7) 1.2377(3) 0.76260(9) 0.0433(6) Uani 1 1 d . . . . .
H38 H 0.422206 1.259802 0.777250 0.052 Uiso 1 1 calc R U . . .
C49 C 0.36793(7) 0.8113(2) 0.74245(8) 0.0394(5) Uani 1 1 d D . . . .
H49A H 0.392753 0.839106 0.746866 0.047 Uiso 0.758(5) 1 d R U P A 1
H49B H 0.353064 0.887175 0.753797 0.047 Uiso 0.758(5) 1 d R U P A 1
H49C H 0.393553 0.809866 0.749266 0.047 Uiso 0.242(5) 1 d R U P A 2
H49D H 0.358814 0.902935 0.751176 0.047 Uiso 0.242(5) 1 d R U P A 2
C19 C 0.27447(6) 0.5831(2) 0.56700(8) 0.0363(5) Uani 1 1 d . . . . .
H19 H 0.254658 0.549547 0.582980 0.044 Uiso 1 1 calc R U . . .
C31 C 0.33881(6) 1.1327(2) 0.56133(8) 0.0320(5) Uani 1 1 d . . . . .
H31 H 0.337213 1.200891 0.536357 0.038 Uiso 1 1 calc R U . . .
C40 C 0.29769(6) 1.1438(2) 0.69861(8) 0.0386(5) Uani 1 1 d . . . . .
H40 H 0.300025 1.108977 0.664389 0.046 Uiso 1 1 calc R U . . .
C20 C 0.28896(6) 0.5046(2) 0.53107(9) 0.0393(5) Uani 1 1 d . . . . .
H20 H 0.278976 0.418182 0.522194 0.047 Uiso 1 1 calc R U . . .
C33 C 0.35360(7) 1.3343(2) 0.61343(9) 0.0420(6) Uani 1 1 d . . . . .
H33A H 0.331989 1.368064 0.627122 0.063 Uiso 1 1 calc R U . . .
H33B H 0.356645 1.377398 0.581412 0.063 Uiso 1 1 calc R U . . .
H33C H 0.373552 1.357307 0.635799 0.063 Uiso 1 1 calc R U . . .
C50 C 0.43613(6) 0.9036(3) 0.58107(9) 0.0425(6) Uani 1 1 d D . . . .
H50A H 0.428183 0.875947 0.547430 0.051 Uiso 0.860(10) 1 d R U P B 1
H50B H 0.434933 1.004978 0.583778 0.051 Uiso 0.860(10) 1 d R U P B 1
H50C H 0.423313 0.903769 0.548679 0.051 Uiso 0.140(10) 1 d R U P B 2
H50D H 0.441293 0.999937 0.590639 0.051 Uiso 0.140(10) 1 d R U P B 2
C2 C 0.31466(7) 1.1156(3) 0.36816(9) 0.0442(6) Uani 1 1 d . . . . .
H2 H 0.295692 1.066056 0.352961 0.053 Uiso 1 1 calc R U . . .
C28 C 0.35901(7) 0.7251(3) 0.43728(9) 0.0482(6) Uani 1 1 d . . . . .
H28A H 0.355179 0.630964 0.425359 0.072 Uiso 1 1 calc R U . . .
H28B H 0.379508 0.764153 0.422169 0.072 Uiso 1 1 calc R U . . .
H28C H 0.338373 0.781149 0.428502 0.072 Uiso 1 1 calc R U . . .
C1 C 0.34884(6) 1.0757(2) 0.37173(9) 0.0386(5) Uani 1 1 d . . . . .
H1 H 0.357572 0.992253 0.358990 0.046 Uiso 1 1 calc R U . . .
C46 C 0.34780(7) 0.6363(2) 0.68749(9) 0.0461(6) Uani 1 1 d D . . . .
H46A H 0.328910 0.624457 0.661788 0.055 Uiso 0.758(5) 1 d R U P A 1
H46B H 0.367460 0.574417 0.680368 0.055 Uiso 0.758(5) 1 d R U P A 1
H46C H 0.321990 0.631786 0.683558 0.055 Uiso 0.242(5) 1 d R U P A 2
H46D H 0.357850 0.590797 0.658878 0.055 Uiso 0.242(5) 1 d R U P A 2
C3 C 0.31294(7) 1.2443(3) 0.39133(10) 0.0486(6) Uani 1 1 d . . . . .
H3 H 0.292541 1.298319 0.394891 0.058 Uiso 1 1 calc R U . . .
C30 C 0.30866(6) 0.9945(2) 0.49671(8) 0.0358(5) Uani 1 1 d . . . . .
H30A H 0.325522 0.991856 0.470753 0.054 Uiso 1 1 calc R U . . .
H30B H 0.293824 1.076092 0.492457 0.054 Uiso 1 1 calc R U . . .
H30C H 0.294050 0.911723 0.494759 0.054 Uiso 1 1 calc R U . . .
C4 C 0.34616(7) 1.2767(2) 0.40776(9) 0.0434(6) Uani 1 1 d . . . . .
H4 H 0.352678 1.358967 0.424635 0.052 Uiso 1 1 calc R U . . .
C43 C 0.43078(6) 1.1778(2) 0.68631(9) 0.0387(5) Uani 1 1 d . . . . .
H43 H 0.423879 1.146805 0.652218 0.046 Uiso 1 1 calc R U . . .
C16 C 0.41536(7) 1.2488(3) 0.50629(9) 0.0442(6) Uani 1 1 d . . . . .
H16 H 0.395657 1.191761 0.511047 0.053 Uiso 1 1 calc R U . . .
C27 C 0.39622(6) 0.6302(3) 0.50749(10) 0.0448(6) Uani 1 1 d . . . . .
H27A H 0.400185 0.630198 0.543297 0.067 Uiso 1 1 calc R U . . .
H27B H 0.417185 0.664224 0.492145 0.067 Uiso 1 1 calc R U . . .
H27C H 0.391166 0.536358 0.496138 0.067 Uiso 1 1 calc R U . . .
C37 C 0.37063(7) 1.2532(3) 0.78974(9) 0.0463(6) Uani 1 1 d . . . . .
H37 H 0.372813 1.285281 0.822682 0.056 Uiso 1 1 calc R U . . .
C25 C 0.24863(7) 0.9106(3) 0.59474(10) 0.0480(6) Uani 1 1 d . . . . .
H25A H 0.263178 0.972780 0.576116 0.072 Uiso 1 1 calc R U . . .
H25B H 0.237161 0.962608 0.620255 0.072 Uiso 1 1 calc R U . . .
H25C H 0.230829 0.868446 0.572492 0.072 Uiso 1 1 calc R U . . .
C13 C 0.45641(6) 1.3641(2) 0.47170(11) 0.0459(6) Uani 1 1 d . . . . .
H13 H 0.470756 1.401956 0.447604 0.055 Uiso 1 1 calc R U . . .
C24 C 0.24998(7) 0.7149(3) 0.65397(9) 0.0474(6) Uani 1 1 d . . . . .
H24A H 0.228743 0.680891 0.636491 0.071 Uiso 1 1 calc R U . . .
H24B H 0.243528 0.773420 0.681394 0.071 Uiso 1 1 calc R U . . .
H24C H 0.263888 0.636958 0.666637 0.071 Uiso 1 1 calc R U . . .
C41 C 0.27975(7) 1.0321(3) 0.72813(10) 0.0482(6) Uani 1 1 d . . . . .
H41A H 0.293167 0.946485 0.726720 0.072 Uiso 1 1 calc R U . . .
H41B H 0.256011 1.016771 0.714114 0.072 Uiso 1 1 calc R U . . .
H41C H 0.278612 1.061587 0.762409 0.072 Uiso 1 1 calc R U . . .
C14 C 0.46103(7) 1.3854(3) 0.52058(11) 0.0543(7) Uani 1 1 d . . . . .
H14 H 0.478633 1.440356 0.536637 0.065 Uiso 1 1 calc R U . . .
C45 C 0.44973(8) 1.3155(3) 0.68238(10) 0.0564(7) Uani 1 1 d . . . . .
H45A H 0.433265 1.385302 0.669495 0.085 Uiso 1 1 calc R U . . .
H45B H 0.468972 1.305966 0.660147 0.085 Uiso 1 1 calc R U . . .
H45C H 0.459081 1.343412 0.714977 0.085 Uiso 1 1 calc R U . . .
C44 C 0.45539(7) 1.0700(3) 0.70923(11) 0.0570(7) Uani 1 1 d . . . . .
H44A H 0.462066 1.096448 0.743095 0.086 Uiso 1 1 calc R U . . .
H44B H 0.476382 1.063459 0.690123 0.086 Uiso 1 1 calc R U . . .
H44C H 0.443543 0.980660 0.709216 0.086 Uiso 1 1 calc R U . . .
C42 C 0.27510(7) 1.2737(3) 0.69591(11) 0.0550(7) Uani 1 1 d . . . . .
H42A H 0.272471 1.309695 0.729130 0.082 Uiso 1 1 calc R U . . .
H42B H 0.252002 1.251348 0.680948 0.082 Uiso 1 1 calc R U . . .
H42C H 0.286354 1.343122 0.675940 0.082 Uiso 1 1 calc R U . . .
C53 C 0.43477(7) 0.7222(3) 0.63979(10) 0.0499(6) Uani 1 1 d . . . . .
H53A H 0.420935 0.636411 0.636674 0.060 Uiso 1 1 calc R U . . .
H53B H 0.440506 0.739511 0.675065 0.060 Uiso 1 1 calc R U . . .
C8 C 0.45560(7) 0.9629(3) 0.44997(11) 0.0526(7) Uani 1 1 d . . . . .
H8 H 0.459003 1.011611 0.480048 0.063 Uiso 1 1 calc R U . . .
C15 C 0.43487(8) 1.3110(3) 0.54297(10) 0.0548(7) Uani 1 1 d . . . . .
H15 H 0.431400 1.305054 0.577197 0.066 Uiso 1 1 calc R U . . .
C51 C 0.47263(8) 0.8518(4) 0.59183(18) 0.0554(11) Uani 0.860(10) 1 d . . P B 1
H51A H 0.485384 0.911299 0.616102 0.066 Uiso 0.860(10) 1 calc R U P B 1
H51B H 0.485859 0.847690 0.561502 0.066 Uiso 0.860(10) 1 calc R U P B 1
C48 C 0.36153(12) 0.6839(4) 0.77196(13) 0.0437(9) Uani 0.758(5) 1 d . . P A 1
H48A H 0.352052 0.706631 0.804155 0.052 Uiso 0.758(5) 1 calc R U P A 1
H48B H 0.383189 0.629155 0.777286 0.052 Uiso 0.758(5) 1 calc R U P A 1
C52 C 0.46726(7) 0.7105(3) 0.61235(12) 0.0607(8) Uani 1 1 d D . . . .
H52A H 0.487382 0.682013 0.634137 0.073 Uiso 0.860(10) 1 d R U P B 1
H52B H 0.464262 0.643795 0.585045 0.073 Uiso 0.860(10) 1 d R U P B 1
H52C H 0.487762 0.709554 0.635876 0.073 Uiso 0.140(10) 1 d R U P B 2
H52D H 0.466922 0.622194 0.594277 0.073 Uiso 0.140(10) 1 d R U P B 2
C5 C 0.43815(8) 0.9092(3) 0.37472(13) 0.0643(8) Uani 1 1 d . . . . .
H5 H 0.427057 0.912889 0.342805 0.077 Uiso 1 1 calc R U . . .
C7 C 0.46903(8) 0.8364(3) 0.44076(15) 0.0715(10) Uani 1 1 d . . . . .
H7 H 0.483099 0.781573 0.462746 0.086 Uiso 1 1 calc R U . . .
C6 C 0.45798(9) 0.8031(3) 0.39235(17) 0.0775(11) Uani 1 1 d . . . . .
H6 H 0.463394 0.721513 0.375149 0.093 Uiso 1 1 calc R U . . .
C47 C 0.33451(11) 0.6080(4) 0.73882(14) 0.0567(10) Uani 0.758(5) 1 d . . P A 1
H47A H 0.310725 0.645821 0.742212 0.068 Uiso 0.758(5) 1 calc R U P A 1
H47B H 0.334330 0.508375 0.746129 0.068 Uiso 0.758(5) 1 calc R U P A 1
N3 N 0.4381(5) 1.2920(13) 0.3553(6) 0.0413(18) Uani 0.563(17) 1 d . U P C 1
C9 C 0.43952(19) 1.4322(8) 0.3533(3) 0.0443(16) Uani 0.563(17) 1 d . U P C 1
H9 H 0.431461 1.491927 0.377949 0.053 Uiso 0.563(17) 1 calc R U P C 1
C10 C 0.45417(16) 1.4747(11) 0.3109(3) 0.055(2) Uani 0.563(17) 1 d . U P C 1
H10 H 0.458829 1.566774 0.301648 0.066 Uiso 0.563(17) 1 calc R U P C 1
C11 C 0.4609(2) 1.3562(14) 0.2841(3) 0.054(3) Uani 0.563(17) 1 d . U P C 1
H11 H 0.470371 1.352100 0.252552 0.065 Uiso 0.563(17) 1 calc R U P C 1
C12 C 0.4511(3) 1.2467(11) 0.3121(4) 0.0461(19) Uani 0.563(17) 1 d . U P C 1
H12 H 0.453090 1.152910 0.302839 0.055 Uiso 0.563(17) 1 calc R U P C 1
C51A C 0.4670(5) 0.811(2) 0.5701(8) 0.0554(11) Uani 0.140(10) 1 d D . P B 2
H51C H 0.463130 0.762902 0.538177 0.066 Uiso 0.140(10) 1 calc R U P B 2
H51D H 0.489137 0.863153 0.569870 0.066 Uiso 0.140(10) 1 calc R U P B 2
C47A C 0.3602(3) 0.5731(10) 0.7339(3) 0.0567(10) Uani 0.242(5) 1 d D . P A 2
H47C H 0.385901 0.562008 0.736699 0.068 Uiso 0.242(5) 1 calc R U P A 2
H47D H 0.348425 0.484866 0.740578 0.068 Uiso 0.242(5) 1 calc R U P A 2
C48A C 0.3467(3) 0.6951(10) 0.7654(5) 0.0437(9) Uani 0.242(5) 1 d D . P A 2
H48C H 0.321171 0.709271 0.760342 0.052 Uiso 0.242(5) 1 calc R U P A 2
H48D H 0.352826 0.683181 0.800866 0.052 Uiso 0.242(5) 1 calc R U P A 2
N3A N 0.4347(6) 1.2574(16) 0.3506(8) 0.0413(18) Uani 0.437(17) 1 d . U P C 2
C9A C 0.4353(4) 1.3929(16) 0.3378(6) 0.077(3) Uani 0.437(17) 1 d . U P C 2
H9A H 0.425522 1.466070 0.355718 0.092 Uiso 0.437(17) 1 calc R U P C 2
C10A C 0.4520(4) 1.4062(19) 0.2954(6) 0.088(4) Uani 0.437(17) 1 d . U P C 2
H10A H 0.455489 1.489894 0.278428 0.105 Uiso 0.437(17) 1 calc R U P C 2
C11A C 0.4630(3) 1.2791(18) 0.2811(4) 0.067(3) Uani 0.437(17) 1 d . U P C 2
H11A H 0.475138 1.258892 0.252379 0.080 Uiso 0.437(17) 1 calc R U P C 2
C12A C 0.4534(3) 1.1882(15) 0.3151(4) 0.047(2) Uani 0.437(17) 1 d . U P C 2
H12A H 0.458418 1.092609 0.315133 0.057 Uiso 0.437(17) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mg1 O1 99.39(7) . . ?
O2 Mg1 N6 115.84(8) . . ?
O1 Mg1 N6 113.71(7) . . ?
O2 Mg1 N5 112.37(7) . . ?
O1 Mg1 N5 120.24(7) . . ?
N6 Mg1 N5 96.41(7) . . ?
N3A Al1 N4 114.2(5) . . ?
N3A Al1 N2 105.2(7) . . ?
N4 Al1 N2 109.33(10) . . ?
N3A Al1 N1 109.4(8) . . ?
N4 Al1 N1 108.35(9) . . ?
N2 Al1 N1 110.33(9) . . ?
N4 Al1 N3 103.1(4) . . ?
N2 Al1 N3 112.2(5) . . ?
N1 Al1 N3 113.2(6) . . ?
C46 O1 C49 108.28(16) . . ?
C46 O1 Mg1 123.94(13) . . ?
C49 O1 Mg1 127.37(13) . . ?
C53 O2 C50 108.89(17) . . ?
C53 O2 Mg1 127.50(14) . . ?
C50 O2 Mg1 123.57(13) . . ?
C32 N6 C34 118.67(17) . . ?
C32 N6 Mg1 118.34(14) . . ?
C34 N6 Mg1 122.94(13) . . ?
C29 N5 C17 119.79(17) . . ?
C29 N5 Mg1 118.46(14) . . ?
C17 N5 Mg1 121.60(13) . . ?
C1 N1 C4 105.83(19) . . ?
C1 N1 Al1 128.89(15) . . ?
C4 N1 Al1 124.58(17) . . ?
C16 N4 C13 105.4(2) . . ?
C16 N4 Al1 124.11(16) . . ?
C13 N4 Al1 127.93(17) . . ?
C18 C23 C25 111.23(19) . . ?
C18 C23 C24 113.23(19) . . ?
C25 C23 C24 109.5(2) . . ?
C18 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C5 N2 C8 105.9(2) . . ?
C5 N2 Al1 129.8(2) . . ?
C8 N2 Al1 123.98(19) . . ?
C21 C22 C17 118.1(2) . . ?
C21 C22 C26 118.84(19) . . ?
C17 C22 C26 123.02(19) . . ?
C19 C18 C17 118.5(2) . . ?
C19 C18 C23 120.6(2) . . ?
C17 C18 C23 120.90(19) . . ?
C39 C34 C35 120.2(2) . . ?
C39 C34 N6 121.05(19) . . ?
C35 C34 N6 118.61(19) . . ?
N5 C29 C31 124.21(19) . . ?
N5 C29 C30 120.94(19) . . ?
C31 C29 C30 114.85(18) . . ?
C38 C39 C34 118.6(2) . . ?
C38 C39 C43 119.2(2) . . ?
C34 C39 C43 122.2(2) . . ?
C22 C17 C18 120.75(19) . . ?
C22 C17 N5 121.32(18) . . ?
C18 C17 N5 117.85(18) . . ?
N6 C32 C31 124.47(19) . . ?
N6 C32 C33 119.4(2) . . ?
C31 C32 C33 116.12(19) . . ?
C20 C21 C22 121.7(2) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C36 C35 C34 118.5(2) . . ?
C36 C35 C40 119.4(2) . . ?
C34 C35 C40 122.1(2) . . ?
C22 C26 C27 110.54(19) . . ?
C22 C26 C28 112.4(2) . . ?
C27 C26 C28 109.85(19) . . ?
C22 C26 H26 108.0 . . ?
C27 C26 H26 108.0 . . ?
C28 C26 H26 108.0 . . ?
C37 C36 C35 121.6(2) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C37 C38 C39 121.8(2) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
O1 C49 C48 107.6(2) . . ?
O1 C49 C48A 97.7(5) . . ?
O1 C49 H49A 110.3 . . ?
C48 C49 H49A 109.9 . . ?
O1 C49 H49B 110.7 . . ?
C48 C49 H49B 109.7 . . ?
H49A C49 H49B 108.7 . . ?
O1 C49 H49C 110.7 . . ?
C48A C49 H49C 116.7 . . ?
O1 C49 H49D 111.0 . . ?
C48A C49 H49D 111.3 . . ?
H49C C49 H49D 109.0 . . ?
C20 C19 C18 121.1(2) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C32 C31 C29 130.27(19) . . ?
C32 C31 H31 114.9 . . ?
C29 C31 H31 114.9 . . ?
C35 C40 C42 111.2(2) . . ?
C35 C40 C41 111.1(2) . . ?
C42 C40 C41 110.1(2) . . ?
C35 C40 H40 108.1 . . ?
C42 C40 H40 108.1 . . ?
C41 C40 H40 108.1 . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O2 C50 C51 104.8(2) . . ?
O2 C50 C51A 109.3(5) . . ?
O2 C50 H50A 111.2 . . ?
C51 C50 H50A 109.4 . . ?
O2 C50 H50B 110.8 . . ?
C51 C50 H50B 111.5 . . ?
H50A C50 H50B 109.1 . . ?
O2 C50 H50C 110.3 . . ?
C51A C50 H50C 100.5 . . ?
O2 C50 H50D 110.0 . . ?
C51A C50 H50D 117.8 . . ?
H50C C50 H50D 108.5 . . ?
C1 C2 C3 106.7(2) . . ?
C1 C2 H2 126.7 . . ?
C3 C2 H2 126.7 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2 C1 N1 110.4(2) . . ?
C2 C1 H1 124.8 . . ?
N1 C1 H1 124.8 . . ?
O1 C46 C47A 105.4(5) . . ?
O1 C46 C47 103.3(2) . . ?
O1 C46 H46A 111.1 . . ?
C47 C46 H46A 111.2 . . ?
O1 C46 H46B 111.2 . . ?
C47 C46 H46B 110.9 . . ?
H46A C46 H46B 109.1 . . ?
O1 C46 H46C 110.2 . . ?
C47A C46 H46C 110.8 . . ?
O1 C46 H46D 110.2 . . ?
C47A C46 H46D 111.7 . . ?
H46C C46 H46D 108.5 . . ?
C4 C3 C2 106.9(2) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C3 C4 N1 110.1(2) . . ?
C3 C4 H4 124.9 . . ?
N1 C4 H4 124.9 . . ?
C39 C43 C44 111.4(2) . . ?
C39 C43 C45 111.9(2) . . ?
C44 C43 C45 110.2(2) . . ?
C39 C43 H43 107.7 . . ?
C44 C43 H43 107.7 . . ?
C45 C43 H43 107.7 . . ?
C15 C16 N4 110.3(2) . . ?
C15 C16 H16 124.8 . . ?
N4 C16 H16 124.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C37 C38 119.3(2) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C14 C13 N4 110.7(2) . . ?
C14 C13 H13 124.6 . . ?
N4 C13 H13 124.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C13 C14 C15 106.7(2) . . ?
C13 C14 H14 126.7 . . ?
C15 C14 H14 126.7 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O2 C53 C52 106.5(2) . . ?
O2 C53 H53A 110.4 . . ?
C52 C53 H53A 110.4 . . ?
O2 C53 H53B 110.4 . . ?
C52 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
C7 C8 N2 110.2(3) . . ?
C7 C8 H8 124.9 . . ?
N2 C8 H8 124.9 . . ?
C16 C15 C14 106.8(2) . . ?
C16 C15 H15 126.6 . . ?
C14 C15 H15 126.6 . . ?
C50 C51 C52 103.7(2) . . ?
C50 C51 H51A 111.0 . . ?
C52 C51 H51A 111.0 . . ?
C50 C51 H51B 111.0 . . ?
C52 C51 H51B 111.0 . . ?
H51A C51 H51B 109.0 . . ?
C49 C48 C47 101.8(3) . . ?
C49 C48 H48A 111.4 . . ?
C47 C48 H48A 111.4 . . ?
C49 C48 H48B 111.4 . . ?
C47 C48 H48B 111.4 . . ?
H48A C48 H48B 109.3 . . ?
C53 C52 C51 104.5(2) . . ?
C53 C52 C51A 111.1(5) . . ?
C53 C52 H52A 111.5 . . ?
C51 C52 H52A 111.3 . . ?
C53 C52 H52B 111.0 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.1 . . ?
C53 C52 H52C 109.4 . . ?
C51A C52 H52C 118.5 . . ?
C53 C52 H52D 109.0 . . ?
C51A C52 H52D 100.4 . . ?
H52C C52 H52D 107.8 . . ?
C6 C5 N2 110.2(3) . . ?
C6 C5 H5 124.9 . . ?
N2 C5 H5 124.9 . . ?
C8 C7 C6 106.4(3) . . ?
C8 C7 H7 126.8 . . ?
C6 C7 H7 126.8 . . ?
C5 C6 C7 107.2(3) . . ?
C5 C6 H6 126.4 . . ?
C7 C6 H6 126.4 . . ?
C48 C47 C46 102.0(3) . . ?
C48 C47 H47A 111.4 . . ?
C46 C47 H47A 111.4 . . ?
C48 C47 H47B 111.4 . . ?
C46 C47 H47B 111.4 . . ?
H47A C47 H47B 109.2 . . ?
C9 N3 C12 105.8(10) . . ?
C9 N3 Al1 126.5(10) . . ?
C12 N3 Al1 127.3(7) . . ?
N3 C9 C10 110.6(8) . . ?
N3 C9 H9 124.7 . . ?
C10 C9 H9 124.7 . . ?
C9 C10 C11 106.5(6) . . ?
C9 C10 H10 126.7 . . ?
C11 C10 H10 126.7 . . ?
C12 C11 C10 106.8(6) . . ?
C12 C11 H11 126.6 . . ?
C10 C11 H11 126.6 . . ?
C11 C12 N3 110.2(7) . . ?
C11 C12 H12 124.9 . . ?
N3 C12 H12 124.9 . . ?
C52 C51A C50 102.1(7) . . ?
C52 C51A H51C 111.3 . . ?
C50 C51A H51C 111.3 . . ?
C52 C51A H51D 111.3 . . ?
C50 C51A H51D 111.3 . . ?
H51C C51A H51D 109.2 . . ?
C46 C47A C48A 93.1(8) . . ?
C46 C47A H47C 113.1 . . ?
C48A C47A H47C 113.1 . . ?
C46 C47A H47D 113.1 . . ?
C48A C47A H47D 113.1 . . ?
H47C C47A H47D 110.5 . . ?
C49 C48A C47A 98.0(7) . . ?
C49 C48A H48C 112.2 . . ?
C47A C48A H48C 112.2 . . ?
C49 C48A H48D 112.2 . . ?
C47A C48A H48D 112.2 . . ?
H48C C48A H48D 109.8 . . ?
C9A N3A C12A 105.9(15) . . ?
C9A N3A Al1 127.3(14) . . ?
C12A N3A Al1 126.6(12) . . ?
C10A C9A N3A 108.9(14) . . ?
C10A C9A H9A 125.5 . . ?
N3A C9A H9A 125.5 . . ?
C9A C10A C11A 108.8(11) . . ?
C9A C10A H10A 125.6 . . ?
C11A C10A H10A 125.6 . . ?
C12A C11A C10A 107.4(10) . . ?
C12A C11A H11A 126.3 . . ?
C10A C11A H11A 126.3 . . ?
C11A C12A N3A 108.9(11) . . ?
C11A C12A H12A 125.5 . . ?
N3A C12A H12A 125.5 . . ?
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 O2 1.9862(16) . ?
Mg1 O1 1.9883(16) . ?
Mg1 N6 2.0055(18) . ?
Mg1 N5 2.0230(18) . ?
Al1 N3A 1.79(2) . ?
Al1 N4 1.845(2) . ?
Al1 N2 1.845(2) . ?
Al1 N1 1.858(2) . ?
Al1 N3 1.912(15) . ?
O1 C46 1.457(3) . ?
O1 C49 1.470(3) . ?
O2 C53 1.461(3) . ?
O2 C50 1.469(3) . ?
N6 C32 1.339(3) . ?
N6 C34 1.433(3) . ?
N5 C29 1.330(3) . ?
N5 C17 1.445(3) . ?
N1 C1 1.373(3) . ?
N1 C4 1.376(3) . ?
N4 C16 1.367(3) . ?
N4 C13 1.373(3) . ?
C23 C18 1.518(3) . ?
C23 C25 1.525(3) . ?
C23 C24 1.530(3) . ?
C23 H23 1.0000 . ?
N2 C5 1.368(3) . ?
N2 C8 1.375(3) . ?
C22 C21 1.396(3) . ?
C22 C17 1.404(3) . ?
C22 C26 1.517(3) . ?
C18 C19 1.394(3) . ?
C18 C17 1.416(3) . ?
C34 C39 1.407(3) . ?
C34 C35 1.413(3) . ?
C29 C31 1.411(3) . ?
C29 C30 1.507(3) . ?
C39 C38 1.388(3) . ?
C39 C43 1.519(3) . ?
C32 C31 1.395(3) . ?
C32 C33 1.515(3) . ?
C21 C20 1.378(3) . ?
C21 H21 0.9500 . ?
C35 C36 1.390(3) . ?
C35 C40 1.522(3) . ?
C26 C27 1.529(3) . ?
C26 C28 1.533(3) . ?
C26 H26 1.0000 . ?
C36 C37 1.378(4) . ?
C36 H36 0.9500 . ?
C38 C37 1.379(3) . ?
C38 H38 0.9500 . ?
C49 C48 1.504(4) . ?
C49 C48A 1.542(9) . ?
C49 H49A 0.9893 . ?
C49 H49B 0.9902 . ?
C49 H49C 0.9893 . ?
C49 H49D 0.9901 . ?
C19 C20 1.378(3) . ?
C19 H19 0.9500 . ?
C31 H31 0.9500 . ?
C40 C42 1.531(3) . ?
C40 C41 1.534(3) . ?
C40 H40 1.0000 . ?
C20 H20 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C50 C51 1.501(4) . ?
C50 C51A 1.529(9) . ?
C50 H50A 0.9891 . ?
C50 H50B 0.9902 . ?
C50 H50C 0.9890 . ?
C50 H50D 0.9901 . ?
C2 C1 1.363(3) . ?
C2 C3 1.405(4) . ?
C2 H2 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C1 H1 0.9500 . ?
C46 C47A 1.464(8) . ?
C46 C47 1.535(5) . ?
C46 H46A 0.9889 . ?
C46 H46B 0.9901 . ?
C46 H46C 0.9894 . ?
C46 H46D 0.9900 . ?
C3 C4 1.365(4) . ?
C3 H3 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C4 H4 0.9500 . ?
C43 C44 1.523(4) . ?
C43 C45 1.530(3) . ?
C43 H43 1.0000 . ?
C16 C15 1.361(4) . ?
C16 H16 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C37 H37 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C13 C14 1.351(4) . ?
C13 H13 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C14 C15 1.399(4) . ?
C14 H14 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C53 C52 1.485(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C8 C7 1.362(4) . ?
C8 H8 0.9500 . ?
C15 H15 0.9500 . ?
C51 C52 1.502(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C48 C47 1.530(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C52 C51A 1.507(10) . ?
C52 H52A 0.9891 . ?
C52 H52B 0.9898 . ?
C52 H52C 0.9891 . ?
C52 H52D 0.9900 . ?
C5 C6 1.355(4) . ?
C5 H5 0.9500 . ?
C7 C6 1.404(5) . ?
C7 H7 0.9500 . ?
C6 H6 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
N3 C9 1.365(11) . ?
N3 C12 1.372(17) . ?
C9 C10 1.372(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(12) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C47A C48A 1.567(9) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
N3A C9A 1.364(17) . ?
N3A C12A 1.40(2) . ?
C9A C10A 1.351(18) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.368(16) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.346(13) . ?
C11A H11A 0.9500 . ?
C12A H12A 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
N3A Al1 N1 C1 81.2(6) . . . . ?
N4 Al1 N1 C1 -153.68(19) . . . . ?
N2 Al1 N1 C1 -34.0(2) . . . . ?
N3 Al1 N1 C1 92.6(5) . . . . ?
N3A Al1 N1 C4 -87.7(6) . . . . ?
N4 Al1 N1 C4 37.3(2) . . . . ?
N2 Al1 N1 C4 156.99(19) . . . . ?
N3 Al1 N1 C4 -76.4(5) . . . . ?
N3A Al1 N4 C16 174.7(9) . . . . ?
N2 Al1 N4 C16 -67.7(2) . . . . ?
N1 Al1 N4 C16 52.6(2) . . . . ?
N3 Al1 N4 C16 172.8(6) . . . . ?
N3A Al1 N4 C13 -26.0(9) . . . . ?
N2 Al1 N4 C13 91.6(2) . . . . ?
N1 Al1 N4 C13 -148.1(2) . . . . ?
N3 Al1 N4 C13 -27.9(6) . . . . ?
N3A Al1 N2 C5 -49.4(7) . . . . ?
N4 Al1 N2 C5 -172.5(2) . . . . ?
N1 Al1 N2 C5 68.4(3) . . . . ?
N3 Al1 N2 C5 -58.8(6) . . . . ?
N3A Al1 N2 C8 123.2(7) . . . . ?
N4 Al1 N2 C8 0.1(2) . . . . ?
N1 Al1 N2 C8 -118.9(2) . . . . ?
N3 Al1 N2 C8 113.9(6) . . . . ?
C25 C23 C18 C19 -99.8(2) . . . . ?
C24 C23 C18 C19 23.9(3) . . . . ?
C25 C23 C18 C17 78.6(3) . . . . ?
C24 C23 C18 C17 -157.7(2) . . . . ?
C32 N6 C34 C39 -100.2(2) . . . . ?
Mg1 N6 C34 C39 82.3(2) . . . . ?
C32 N6 C34 C35 83.3(2) . . . . ?
Mg1 N6 C34 C35 -94.1(2) . . . . ?
C17 N5 C29 C31 173.01(19) . . . . ?
Mg1 N5 C29 C31 -11.3(3) . . . . ?
C17 N5 C29 C30 -6.3(3) . . . . ?
Mg1 N5 C29 C30 169.35(15) . . . . ?
C35 C34 C39 C38 1.4(3) . . . . ?
N6 C34 C39 C38 -175.0(2) . . . . ?
C35 C34 C39 C43 -178.2(2) . . . . ?
N6 C34 C39 C43 5.4(3) . . . . ?
C21 C22 C17 C18 -1.0(3) . . . . ?
C26 C22 C17 C18 -178.8(2) . . . . ?
C21 C22 C17 N5 175.65(19) . . . . ?
C26 C22 C17 N5 -2.2(3) . . . . ?
C19 C18 C17 C22 0.7(3) . . . . ?
C23 C18 C17 C22 -177.8(2) . . . . ?
C19 C18 C17 N5 -176.07(18) . . . . ?
C23 C18 C17 N5 5.5(3) . . . . ?
C29 N5 C17 C22 80.1(2) . . . . ?
Mg1 N5 C17 C22 -95.4(2) . . . . ?
C29 N5 C17 C18 -103.1(2) . . . . ?
Mg1 N5 C17 C18 81.3(2) . . . . ?
C34 N6 C32 C31 -163.8(2) . . . . ?
Mg1 N6 C32 C31 13.8(3) . . . . ?
C34 N6 C32 C33 14.6(3) . . . . ?
Mg1 N6 C32 C33 -167.84(16) . . . . ?
C17 C22 C21 C20 1.2(3) . . . . ?
C26 C22 C21 C20 179.1(2) . . . . ?
C39 C34 C35 C36 -1.6(3) . . . . ?
N6 C34 C35 C36 174.86(19) . . . . ?
C39 C34 C35 C40 178.2(2) . . . . ?
N6 C34 C35 C40 -5.3(3) . . . . ?
C21 C22 C26 C27 -66.1(3) . . . . ?
C17 C22 C26 C27 111.7(2) . . . . ?
C21 C22 C26 C28 57.0(3) . . . . ?
C17 C22 C26 C28 -125.2(2) . . . . ?
C34 C35 C36 C37 0.9(3) . . . . ?
C40 C35 C36 C37 -178.9(2) . . . . ?
C34 C39 C38 C37 -0.5(4) . . . . ?
C43 C39 C38 C37 179.2(2) . . . . ?
C46 O1 C49 C48 0.0(3) . . . . ?
Mg1 O1 C49 C48 -172.8(2) . . . . ?
C46 O1 C49 C48A -20.8(5) . . . . ?
Mg1 O1 C49 C48A 166.4(5) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C23 C18 C19 C20 177.9(2) . . . . ?
N6 C32 C31 C29 10.6(4) . . . . ?
C33 C32 C31 C29 -167.8(2) . . . . ?
N5 C29 C31 C32 -12.0(4) . . . . ?
C30 C29 C31 C32 167.4(2) . . . . ?
C36 C35 C40 C42 63.1(3) . . . . ?
C34 C35 C40 C42 -116.8(2) . . . . ?
C36 C35 C40 C41 -60.0(3) . . . . ?
C34 C35 C40 C41 120.1(2) . . . . ?
C22 C21 C20 C19 -1.0(3) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C53 O2 C50 C51 -16.4(3) . . . . ?
Mg1 O2 C50 C51 165.8(2) . . . . ?
C53 O2 C50 C51A 12.8(13) . . . . ?
Mg1 O2 C50 C51A -165.1(13) . . . . ?
C3 C2 C1 N1 0.2(3) . . . . ?
C4 N1 C1 C2 -0.6(3) . . . . ?
Al1 N1 C1 C2 -171.18(17) . . . . ?
C49 O1 C46 C47A -17.7(6) . . . . ?
Mg1 O1 C46 C47A 155.5(6) . . . . ?
C49 O1 C46 C47 24.7(3) . . . . ?
Mg1 O1 C46 C47 -162.1(2) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C2 C3 C4 N1 -0.6(3) . . . . ?
C1 N1 C4 C3 0.7(3) . . . . ?
Al1 N1 C4 C3 171.82(18) . . . . ?
C38 C39 C43 C44 64.6(3) . . . . ?
C34 C39 C43 C44 -115.8(2) . . . . ?
C38 C39 C43 C45 -59.3(3) . . . . ?
C34 C39 C43 C45 120.3(2) . . . . ?
C13 N4 C16 C15 0.1(3) . . . . ?
Al1 N4 C16 C15 163.28(18) . . . . ?
C35 C36 C37 C38 0.0(4) . . . . ?
C39 C38 C37 C36 -0.2(4) . . . . ?
C16 N4 C13 C14 -0.4(3) . . . . ?
Al1 N4 C13 C14 -162.77(18) . . . . ?
N4 C13 C14 C15 0.6(3) . . . . ?
C50 O2 C53 C52 -4.9(3) . . . . ?
Mg1 O2 C53 C52 172.88(18) . . . . ?
C5 N2 C8 C7 0.1(3) . . . . ?
Al1 N2 C8 C7 -174.0(2) . . . . ?
N4 C16 C15 C14 0.3(3) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
O2 C50 C51 C52 30.9(4) . . . . ?
O1 C49 C48 C47 -24.7(4) . . . . ?
O2 C53 C52 C51 24.2(3) . . . . ?
O2 C53 C52 C51A -4.9(14) . . . . ?
C50 C51 C52 C53 -33.9(4) . . . . ?
C8 N2 C5 C6 -0.6(3) . . . . ?
Al1 N2 C5 C6 173.1(2) . . . . ?
N2 C8 C7 C6 0.4(4) . . . . ?
N2 C5 C6 C7 0.9(4) . . . . ?
C8 C7 C6 C5 -0.8(4) . . . . ?
C49 C48 C47 C46 38.8(4) . . . . ?
O1 C46 C47 C48 -39.5(4) . . . . ?
C12 N3 C9 C10 -2.2(14) . . . . ?
Al1 N3 C9 C10 -175.5(10) . . . . ?
N3 C9 C10 C11 2.6(10) . . . . ?
C9 C10 C11 C12 -2.0(8) . . . . ?
C10 C11 C12 N3 0.7(12) . . . . ?
C9 N3 C12 C11 0.8(15) . . . . ?
Al1 N3 C12 C11 174.1(11) . . . . ?
C53 C52 C51A C50 12(2) . . . . ?
O2 C50 C51A C52 -15(2) . . . . ?
O1 C46 C47A C48A 46.5(8) . . . . ?
O1 C49 C48A C47A 49.1(8) . . . . ?
C46 C47A C48A C49 -58.9(9) . . . . ?
N4 Al1 N3A C9A -43(2) . . . . ?
N2 Al1 N3A C9A -163.0(18) . . . . ?
N1 Al1 N3A C9A 78.5(19) . . . . ?
N4 Al1 N3A C12A 130.8(15) . . . . ?
N2 Al1 N3A C12A 11(2) . . . . ?
N1 Al1 N3A C12A -107.6(18) . . . . ?
C12A N3A C9A C10A 3(2) . . . . ?
Al1 N3A C9A C10A 177.6(16) . . . . ?
N3A C9A C10A C11A -1.2(19) . . . . ?
C9A C10A C11A C12A -0.8(17) . . . . ?
C10A C11A C12A N3A 2.5(18) . . . . ?
C9A N3A C12A C11A -3.2(19) . . . . ?
Al1 N3A C12A C11A -178.1(14) . . . . ?
