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#$Date: 2025-01-06 14:29:40 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/72/7717271.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_7717271
loop_
_publ_author_name
'Kracht, Felix'
'Stuhl, Christoph'
'Maichle-Mössmer, Cäcilia'
'Anwander, Reiner'
_publ_section_title
;
 Reactivity of Mg(AlMe₄)₂ towards neutral
 tris(pyrazolyl)alkanes.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19280
_journal_page_last               19291
_journal_paper_doi               10.1039/d4dt02722a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C50 H88 Al2 Mg N12 O2'
_chemical_formula_weight         967.59
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-09-24 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                111.897(2)
_cell_angle_beta                 103.651(2)
_cell_angle_gamma                97.092(2)
_cell_formula_units_Z            1
_cell_length_a                   9.7777(12)
_cell_length_b                   12.1692(14)
_cell_length_c                   13.3741(16)
_cell_measurement_reflns_used    115
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.745
_cell_measurement_theta_min      3.886
_cell_volume                     1394.8(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Smart Apex III Duo'
_diffrn_measurement_method       omega/phi-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34685
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.026
_diffrn_reflns_theta_min         2.205
_diffrn_source                   Imus-tube
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_description       rod
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         7374
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0406
_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)+(0.0440P)²+0.4351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5880
_reflns_number_total             7374
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02722a2.cif
_cod_data_source_block           5a_mo_fk17_0m_a
_cod_depositor_comments
'Adding full bibliography for 7717265--7717276.cif.'
_cod_database_code               7717271
_shelx_shelxl_version_number     2014/7
_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   0.962
_shelx_estimated_absorpt_t_max   0.988
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
Al1 Al 0.79107(4) 0.76159(4) 0.67821(3) 0.02349(10) Uani 1 1 d . . . . .
Mg1 Mg 0.5000 0.5000 0.0000 0.01397(12) Uani 1 2 d S . P . .
O1 O 1.17270(11) 0.75978(9) 0.44903(8) 0.0329(2) Uani 1 1 d . . . . .
N1 N 0.58530(10) 0.55973(9) 0.25209(8) 0.0171(2) Uani 1 1 d . . . . .
N2 N 0.46522(10) 0.51839(9) 0.15902(8) 0.01546(19) Uani 1 1 d . . . . .
N3 N 0.76626(10) 0.66033(9) 0.20152(8) 0.0163(2) Uani 1 1 d . . . . .
N4 N 0.67679(10) 0.65880(9) 0.10484(8) 0.01583(19) Uani 1 1 d . . . . .
N5 N 0.73501(10) 0.44679(9) 0.15637(8) 0.0169(2) Uani 1 1 d . . . . .
N6 N 0.65739(10) 0.40424(9) 0.04428(8) 0.0163(2) Uani 1 1 d . . . . .
C1 C 0.35259(12) 0.52656(11) 0.20011(10) 0.0164(2) Uani 1 1 d . . . . .
C2 C 0.40068(13) 0.57604(12) 0.31878(10) 0.0220(3) Uani 1 1 d . . . . .
H2 H 0.3427 0.5927 0.3681 0.026 Uiso 1 1 calc R U . . .
C3 C 0.54819(13) 0.59531(12) 0.34898(10) 0.0223(3) Uani 1 1 d . . . . .
H3 H 0.6127 0.6276 0.4239 0.027 Uiso 1 1 calc R U . . .
C4 C 0.19913(12) 0.48082(11) 0.12373(10) 0.0192(2) Uani 1 1 d . . . . .
H4A H 0.1571 0.4026 0.1238 0.023 Uiso 1 1 calc R U . . .
H4B H 0.1991 0.4647 0.0455 0.023 Uiso 1 1 calc R U . . .
C5 C 0.10306(13) 0.56909(12) 0.15767(11) 0.0233(3) Uani 1 1 d . . . . .
H5A H 0.1337 0.6414 0.1452 0.035 Uiso 1 1 calc R U . . .
H5B H 0.1116 0.5934 0.2379 0.035 Uiso 1 1 calc R U . . .
H5C H 0.0021 0.5291 0.1117 0.035 Uiso 1 1 calc R U . . .
C6 C 0.73725(12) 0.75773(11) 0.09512(10) 0.0177(2) Uani 1 1 d . . . . .
C7 C 0.86460(13) 0.82272(12) 0.18589(11) 0.0222(3) Uani 1 1 d . . . . .
H7 H 0.9274 0.8961 0.1990 0.027 Uiso 1 1 calc R U . . .
C8 C 0.87979(12) 0.75892(11) 0.25160(11) 0.0208(2) Uani 1 1 d . . . . .
H8 H 0.9556 0.7797 0.3195 0.025 Uiso 1 1 calc R U . . .
C9 C 0.67238(13) 0.78457(11) -0.00428(11) 0.0209(2) Uani 1 1 d . . . . .
H9A H 0.5740 0.7312 -0.0454 0.025 Uiso 1 1 calc R U . . .
H9B H 0.7314 0.7641 -0.0565 0.025 Uiso 1 1 calc R U . . .
C10 C 0.66242(17) 0.91637(13) 0.02728(13) 0.0323(3) Uani 1 1 d . . . . .
H10A H 0.6188 0.9269 -0.0415 0.048 Uiso 1 1 calc R U . . .
H10B H 0.7597 0.9700 0.0659 0.048 Uiso 1 1 calc R U . . .
H10C H 0.6024 0.9371 0.0777 0.048 Uiso 1 1 calc R U . . .
C11 C 0.68508(12) 0.29542(11) -0.00685(11) 0.0186(2) Uani 1 1 d . . . . .
C12 C 0.78005(14) 0.26822(12) 0.07242(12) 0.0256(3) Uani 1 1 d . . . . .
H12 H 0.8166 0.1969 0.0581 0.031 Uiso 1 1 calc R U . . .
C13 C 0.80918(14) 0.36527(12) 0.17441(11) 0.0243(3) Uani 1 1 d . . . . .
H13 H 0.8702 0.3741 0.2450 0.029 Uiso 1 1 calc R U . . .
C14 C 0.61744(13) 0.21769(11) -0.13113(11) 0.0212(2) Uani 1 1 d . . . . .
H14A H 0.6242 0.2691 -0.1731 0.025 Uiso 1 1 calc R U . . .
H14B H 0.5135 0.1842 -0.1460 0.025 Uiso 1 1 calc R U . . .
C15 C 0.68920(16) 0.11267(12) -0.17533(12) 0.0289(3) Uani 1 1 d . . . . .
H15A H 0.6431 0.0665 -0.2571 0.043 Uiso 1 1 calc R U . . .
H15B H 0.6783 0.0589 -0.1370 0.043 Uiso 1 1 calc R U . . .
H15C H 0.7923 0.1452 -0.1603 0.043 Uiso 1 1 calc R U . . .
C16 C 0.80999(17) 0.86181(13) 0.58890(13) 0.0330(3) Uani 1 1 d . . . . .
H16A H 0.9023 0.8616 0.5722 0.049 Uiso 1 1 calc R U . . .
H16B H 0.8067 0.9457 0.6333 0.049 Uiso 1 1 calc R U . . .
H16C H 0.7301 0.8267 0.5178 0.049 Uiso 1 1 calc R U . . .
C17 C 0.58609(15) 0.72833(14) 0.68156(13) 0.0311(3) Uani 1 1 d . . . . .
H17A H 0.5217 0.6777 0.6046 0.047 Uiso 1 1 calc R U . . .
H17B H 0.5574 0.8056 0.7116 0.047 Uiso 1 1 calc R U . . .
H17C H 0.5792 0.6855 0.7301 0.047 Uiso 1 1 calc R U . . .
C18 C 0.93028(15) 0.86266(13) 0.83308(12) 0.0315(3) Uani 1 1 d . . . . .
H18A H 1.0277 0.8820 0.8273 0.047 Uiso 1 1 calc R U . . .
H18B H 0.9309 0.8171 0.8800 0.047 Uiso 1 1 calc R U . . .
H18C H 0.9005 0.9384 0.8677 0.047 Uiso 1 1 calc R U . . .
C19 C 0.84756(14) 0.60099(12) 0.61447(11) 0.0228(3) Uani 1 1 d . . . . .
H19A H 0.7680 0.5426 0.5484 0.034 Uiso 1 1 calc R U . . .
H19B H 0.8676 0.5690 0.6723 0.034 Uiso 1 1 calc R U . . .
H19C H 0.9344 0.6135 0.5918 0.034 Uiso 1 1 calc R U . . .
C01 C 0.73128(12) 0.56513(11) 0.23991(10) 0.0169(2) Uani 1 1 d . . . . .
C02 C 0.84029(13) 0.59359(13) 0.35306(10) 0.0223(3) Uani 1 1 d . . . . .
H02A H 0.8142 0.5312 0.3795 0.033 Uiso 1 1 calc R U . . .
H02B H 0.8400 0.6736 0.4084 0.033 Uiso 1 1 calc R U . . .
H02C H 0.9371 0.5943 0.3444 0.033 Uiso 1 1 calc R U . . .
C22 C 1.19849(16) 0.77293(15) 0.56293(13) 0.0356(3) Uani 1 1 d . U . . .
H22A H 1.2565 0.7166 0.5784 0.043 Uiso 0.681(5) 1 calc R U P A 1
H22B H 1.1068 0.7593 0.5806 0.043 Uiso 0.681(5) 1 calc R U P A 1
H22C H 1.1054 0.7389 0.5696 0.043 Uiso 0.319(5) 1 calc R U P A 2
H22D H 1.2649 0.7207 0.5749 0.043 Uiso 0.319(5) 1 calc R U P A 2
C23 C 1.2860(4) 0.9099(3) 0.6308(3) 0.0421(7) Uani 0.681(5) 1 d . U P A 1
H23A H 1.2203 0.9661 0.6410 0.050 Uiso 0.681(5) 1 calc R U P A 1
H23B H 1.3503 0.9240 0.7059 0.050 Uiso 0.681(5) 1 calc R U P A 1
C24 C 1.3729(2) 0.9252(2) 0.5544(2) 0.0353(7) Uani 0.681(5) 1 d . U P A 1
H24A H 1.3991 1.0115 0.5667 0.042 Uiso 0.681(5) 1 calc R U P A 1
H24B H 1.4622 0.8951 0.5670 0.042 Uiso 0.681(5) 1 calc R U P A 1
C25 C 1.2682(4) 0.8471(3) 0.4366(3) 0.0328(7) Uani 0.681(5) 1 d . U P A 1
H25A H 1.2143 0.8976 0.4067 0.039 Uiso 0.681(5) 1 calc R U P A 1
H25B H 1.3210 0.8067 0.3840 0.039 Uiso 0.681(5) 1 calc R U P A 1
C23A C 1.2553(8) 0.8879(6) 0.6520(6) 0.0380(13) Uani 0.319(5) 1 d . U P A 2
H23C H 1.3457 0.8908 0.7063 0.046 Uiso 0.319(5) 1 calc R U P A 2
H23D H 1.1847 0.9147 0.6927 0.046 Uiso 0.319(5) 1 calc R U P A 2
C24A C 1.2835(8) 0.9624(6) 0.5872(5) 0.0549(19) Uani 0.319(5) 1 d . U P A 2
H24C H 1.2044 1.0040 0.5746 0.066 Uiso 0.319(5) 1 calc R U P A 2
H24D H 1.3762 1.0244 0.6285 0.066 Uiso 0.319(5) 1 calc R U P A 2
C25A C 1.2896(10) 0.8717(8) 0.4776(6) 0.0378(17) Uani 0.319(5) 1 d . U P A 2
H25C H 1.3860 0.8525 0.4857 0.045 Uiso 0.319(5) 1 calc R U P A 2
H25D H 1.2687 0.9025 0.4181 0.045 Uiso 0.319(5) 1 calc R U P A 2
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'
Al Al 0.0645 0.0514 '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'
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'
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
C18 Al1 C17 111.93(6) . . ?
C18 Al1 C16 105.13(7) . . ?
C17 Al1 C16 109.78(6) . . ?
C18 Al1 C19 108.23(6) . . ?
C17 Al1 C19 108.87(6) . . ?
C16 Al1 C19 112.90(6) . . ?
N6 Mg1 N6 180.00(4) 2_665 . ?
N6 Mg1 N2 96.59(4) 2_665 . ?
N6 Mg1 N2 83.40(4) . . ?
N6 Mg1 N2 83.41(4) 2_665 2_665 ?
N6 Mg1 N2 96.59(4) . 2_665 ?
N2 Mg1 N2 180.0 . 2_665 ?
N6 Mg1 N4 83.19(4) 2_665 2_665 ?
N6 Mg1 N4 96.81(4) . 2_665 ?
N2 Mg1 N4 95.56(4) . 2_665 ?
N2 Mg1 N4 84.44(4) 2_665 2_665 ?
N6 Mg1 N4 96.81(4) 2_665 . ?
N6 Mg1 N4 83.19(4) . . ?
N2 Mg1 N4 84.44(4) . . ?
N2 Mg1 N4 95.56(4) 2_665 . ?
N4 Mg1 N4 180.0 2_665 . ?
C25 O1 C22 114.02(17) . . ?
C22 O1 C25A 95.5(3) . . ?
C3 N1 N2 111.06(9) . . ?
C3 N1 C01 128.05(10) . . ?
N2 N1 C01 120.86(9) . . ?
C1 N2 N1 105.24(9) . . ?
C1 N2 Mg1 135.53(8) . . ?
N1 N2 Mg1 117.19(7) . . ?
C8 N3 N4 111.01(9) . . ?
C8 N3 C01 128.43(10) . . ?
N4 N3 C01 120.54(9) . . ?
C6 N4 N3 105.57(9) . . ?
C6 N4 Mg1 136.05(8) . . ?
N3 N4 Mg1 117.87(7) . . ?
C13 N5 N6 110.56(10) . . ?
C13 N5 C01 127.91(10) . . ?
N6 N5 C01 121.53(9) . . ?
C11 N6 N5 105.78(9) . . ?
C11 N6 Mg1 135.52(8) . . ?
N5 N6 Mg1 117.32(7) . . ?
N2 C1 C2 110.54(10) . . ?
N2 C1 C4 121.79(10) . . ?
C2 C1 C4 127.60(10) . . ?
C3 C2 C1 105.89(10) . . ?
C3 C2 H2 127.1 . . ?
C1 C2 H2 127.1 . . ?
N1 C3 C2 107.25(10) . . ?
N1 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
C1 C4 C5 113.69(10) . . ?
C1 C4 H4A 108.8 . . ?
C5 C4 H4A 108.8 . . ?
C1 C4 H4B 108.8 . . ?
C5 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 C7 110.19(10) . . ?
N4 C6 C9 121.16(10) . . ?
C7 C6 C9 128.61(11) . . ?
C8 C7 C6 106.12(11) . . ?
C8 C7 H7 126.9 . . ?
C6 C7 H7 126.9 . . ?
N3 C8 C7 107.11(11) . . ?
N3 C8 H8 126.4 . . ?
C7 C8 H8 126.4 . . ?
C6 C9 C10 114.05(11) . . ?
C6 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
C6 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 C12 110.19(11) . . ?
N6 C11 C14 122.22(10) . . ?
C12 C11 C14 127.58(11) . . ?
C13 C12 C11 105.95(11) . . ?
C13 C12 H12 127.0 . . ?
C11 C12 H12 127.0 . . ?
N5 C13 C12 107.51(11) . . ?
N5 C13 H13 126.2 . . ?
C12 C13 H13 126.2 . . ?
C11 C14 C15 112.81(11) . . ?
C11 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
C11 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Al1 C16 H16A 109.5 . . ?
Al1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Al1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Al1 C17 H17A 109.5 . . ?
Al1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Al1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Al1 C18 H18A 109.5 . . ?
Al1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Al1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Al1 C19 H19A 109.5 . . ?
Al1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Al1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C01 N5 109.67(9) . . ?
N3 C01 N1 109.22(9) . . ?
N5 C01 N1 109.21(9) . . ?
N3 C01 C02 109.93(9) . . ?
N5 C01 C02 109.33(10) . . ?
N1 C01 C02 109.45(9) . . ?
C01 C02 H02A 109.5 . . ?
C01 C02 H02B 109.5 . . ?
H02A C02 H02B 109.5 . . ?
C01 C02 H02C 109.5 . . ?
H02A C02 H02C 109.5 . . ?
H02B C02 H02C 109.5 . . ?
C23A C22 O1 119.8(3) . . ?
O1 C22 C23 101.11(17) . . ?
O1 C22 H22A 111.5 . . ?
C23 C22 H22A 111.5 . . ?
O1 C22 H22B 111.5 . . ?
C23 C22 H22B 111.5 . . ?
H22A C22 H22B 109.4 . . ?
C23A C22 H22C 107.4 . . ?
O1 C22 H22C 107.4 . . ?
C23A C22 H22D 107.4 . . ?
O1 C22 H22D 107.4 . . ?
H22C C22 H22D 106.9 . . ?
C24 C23 C22 102.3(2) . . ?
C24 C23 H23A 111.3 . . ?
C22 C23 H23A 111.3 . . ?
C24 C23 H23B 111.3 . . ?
C22 C23 H23B 111.3 . . ?
H23A C23 H23B 109.2 . . ?
C25 C24 C23 102.5(2) . . ?
C25 C24 H24A 111.3 . . ?
C23 C24 H24A 111.3 . . ?
C25 C24 H24B 111.3 . . ?
C23 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
O1 C25 C24 105.9(2) . . ?
O1 C25 H25A 110.6 . . ?
C24 C25 H25A 110.6 . . ?
O1 C25 H25B 110.6 . . ?
C24 C25 H25B 110.6 . . ?
H25A C25 H25B 108.7 . . ?
C22 C23A C24A 100.0(5) . . ?
C22 C23A H23C 111.8 . . ?
C24A C23A H23C 111.8 . . ?
C22 C23A H23D 111.8 . . ?
C24A C23A H23D 111.8 . . ?
H23C C23A H23D 109.5 . . ?
C25A C24A C23A 104.5(6) . . ?
C25A C24A H24C 110.9 . . ?
C23A C24A H24C 110.9 . . ?
C25A C24A H24D 110.9 . . ?
C23A C24A H24D 110.9 . . ?
H24C C24A H24D 108.9 . . ?
C24A C25A O1 104.2(6) . . ?
C24A C25A H25C 110.9 . . ?
O1 C25A H25C 110.9 . . ?
C24A C25A H25D 110.9 . . ?
O1 C25A H25D 110.9 . . ?
H25C C25A H25D 108.9 . . ?
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
Al1 C18 2.0029(15) . ?
Al1 C17 2.0096(15) . ?
Al1 C16 2.0208(15) . ?
Al1 C19 2.0242(14) . ?
Mg1 N6 2.1457(10) 2_665 ?
Mg1 N6 2.1458(10) . ?
Mg1 N2 2.1666(10) . ?
Mg1 N2 2.1666(10) 2_665 ?
Mg1 N4 2.1676(10) 2_665 ?
Mg1 N4 2.1676(10) . ?
O1 C25 1.410(4) . ?
O1 C22 1.4272(17) . ?
O1 C25A 1.526(8) . ?
N1 C3 1.3567(15) . ?
N1 N2 1.3705(13) . ?
N1 C01 1.4707(14) . ?
N2 C1 1.3404(14) . ?
N3 C8 1.3568(15) . ?
N3 N4 1.3717(13) . ?
N3 C01 1.4668(14) . ?
N4 C6 1.3391(15) . ?
N5 C13 1.3571(15) . ?
N5 N6 1.3705(13) . ?
N5 C01 1.4682(16) . ?
N6 C11 1.3398(16) . ?
C1 C2 1.4027(16) . ?
C1 C4 1.5003(16) . ?
C2 C3 1.3673(17) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.5261(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.4060(17) . ?
C6 C9 1.5010(16) . ?
C7 C8 1.3686(18) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.5210(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.4031(17) . ?
C11 C14 1.4996(18) . ?
C12 C13 1.367(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.5261(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C01 C02 1.5174(16) . ?
C02 H02A 0.9800 . ?
C02 H02B 0.9800 . ?
C02 H02C 0.9800 . ?
C22 C23A 1.392(7) . ?
C22 C23 1.577(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C23 C24 1.521(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.521(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C23A C24A 1.512(9) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24A C25A 1.490(10) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
