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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/7/71/72/7717266.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_7717266
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            'C41 H71 Al Mg N6 O4'
_chemical_formula_weight         763.32
_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                90.005(5)
_cell_angle_beta                 109.607(4)
_cell_angle_gamma                103.636(4)
_cell_formula_units_Z            2
_cell_length_a                   12.099(4)
_cell_length_b                   12.786(4)
_cell_length_c                   15.286(4)
_cell_measurement_reflns_used    982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.77
_cell_measurement_theta_min      1.642
_cell_volume                     2156.7(11)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1210
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            49371
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.712
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         1.419
_diffrn_source                   Imus-tube
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.745491
_exptl_absorpt_correction_T_min  0.470699
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.155
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         7361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0737
_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)+(0.0215P)²+4.1274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1438
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5468
_reflns_number_total             7361
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02722a2.cif
_cod_data_source_block           6_mo_CS201_thf_0m_5
_cod_depositor_comments
'Adding full bibliography for 7717265--7717276.cif.'
_cod_original_cell_volume        2156.8(11)
_cod_database_code               7717266
_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   0.966
_shelx_estimated_absorpt_t_max   0.984
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
C001 C 0.7220(3) 0.7116(3) 0.6763(4) 0.0172(8) Uani 1 1 d . . . . .
H001 H 0.7643 0.7787 0.7168 0.026 Uiso 1 1 calc R U . . .
H002 H 0.6468 0.6791 0.6879 0.026 Uiso 1 1 calc R U . . .
H003 H 0.7028 0.7275 0.6110 0.026 Uiso 1 1 calc R U . . .
C01 C 0.8086(3) 0.3321(3) 0.6961(4) 0.0158(8) Uani 1 1 d . . . . .
C1 C 0.6789(4) 0.4679(4) 0.4999(3) 0.0201(11) Uani 1 1 d . . . . .
C02 C 0.7959(3) 0.2103(3) 0.6909(4) 0.0199(8) Uani 1 1 d . . . . .
H02A H 0.8344 0.1890 0.7532 0.030 Uiso 1 1 calc R U . . .
H02B H 0.8354 0.1914 0.6488 0.030 Uiso 1 1 calc R U . . .
H02C H 0.7098 0.1722 0.6673 0.030 Uiso 1 1 calc R U . . .
C2 C 0.6350(4) 0.3616(4) 0.4577(4) 0.0250(12) Uani 1 1 d . . . . .
H2 H 0.5840 0.3392 0.3949 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6796(4) 0.2973(4) 0.5240(3) 0.0227(12) Uani 1 1 d . . . . .
H3 H 0.6656 0.2210 0.5165 0.027 Uiso 1 1 calc R U . . .
C4 C 0.6586(5) 0.5694(4) 0.4597(3) 0.0211(12) Uani 1 1 d . . . . .
H4 H 0.7016 0.6368 0.5024 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5365(4) 0.5695(3) 0.3900(4) 0.0305(11) Uani 1 1 d . . . . .
H5A H 0.4738 0.5001 0.3723 0.037 Uiso 1 1 calc R U . . .
H5B H 0.5052 0.6340 0.3922 0.037 Uiso 1 1 calc R U . . .
C6 C 0.6392(6) 0.5812(5) 0.3590(4) 0.0382(15) Uani 1 1 d . . . . .
H6A H 0.6728 0.6530 0.3413 0.046 Uiso 1 1 calc R U . . .
H6B H 0.6415 0.5192 0.3214 0.046 Uiso 1 1 calc R U . . .
C7 C 0.6862(4) 0.4638(4) 0.8308(3) 0.0167(11) Uani 1 1 d . . . . .
C8 C 0.6481(4) 0.3582(3) 0.8529(3) 0.0202(11) Uani 1 1 d . . . . .
H8 H 0.6025 0.3352 0.8924 0.024 Uiso 1 1 calc R U . . .
C9 C 0.6900(4) 0.2953(4) 0.8060(3) 0.0204(11) Uani 1 1 d . . . . .
H9 H 0.6782 0.2192 0.8059 0.024 Uiso 1 1 calc R U . . .
C10 C 0.6664(4) 0.5636(4) 0.8637(4) 0.0197(11) Uani 1 1 d . . . . .
H10 H 0.6872 0.6287 0.8305 0.024 Uiso 1 1 calc R U . . .
C11 C 0.6878(5) 0.5851(4) 0.9651(4) 0.0340(14) Uani 1 1 d . . . . .
H11A H 0.7133 0.5297 1.0072 0.041 Uiso 1 1 calc R U . . .
H11B H 0.7230 0.6606 0.9930 0.041 Uiso 1 1 calc R U . . .
C12 C 0.5629(4) 0.5577(4) 0.8970(5) 0.0386(14) Uani 1 1 d . . . . .
H12A H 0.5202 0.6161 0.8826 0.046 Uiso 1 1 calc R U . . .
H12B H 0.5105 0.4853 0.8968 0.046 Uiso 1 1 calc R U . . .
C13 C 1.0941(3) 0.5229(3) 0.7709(4) 0.0163(8) Uani 1 1 d . . . . .
C14 C 1.1352(4) 0.4282(3) 0.7793(4) 0.0215(9) Uani 1 1 d . . . . .
H14 H 1.2169 0.4232 0.7998 0.026 Uiso 1 1 calc R U . . .
C15 C 1.0346(3) 0.3459(3) 0.7523(4) 0.0213(9) Uani 1 1 d . . . . .
H15 H 1.0326 0.2713 0.7500 0.026 Uiso 1 1 calc R U . . .
C16 C 1.1651(3) 0.6362(3) 0.7913(4) 0.0192(8) Uani 1 1 d . . . . .
H16 H 1.1168 0.6914 0.7827 0.023 Uiso 1 1 calc R U . . .
C17 C 1.2881(5) 0.6658(4) 0.8681(4) 0.0285(13) Uani 1 1 d . . . . .
H17A H 1.3116 0.7356 0.9058 0.034 Uiso 1 1 calc R U . . .
H17B H 1.3180 0.6068 0.9027 0.034 Uiso 1 1 calc R U . . .
C18 C 1.2794(5) 0.6686(4) 0.7686(4) 0.0281(13) Uani 1 1 d . . . . .
H18A H 1.3043 0.6115 0.7417 0.034 Uiso 1 1 calc R U . . .
H18B H 1.2979 0.7403 0.7448 0.034 Uiso 1 1 calc R U . . .
C19 C 0.9937(5) 0.6167(4) 0.9290(4) 0.0249(13) Uani 1 1 d . . . . .
H19A H 1.0666 0.5949 0.9280 0.030 Uiso 1 1 calc R U . . .
H19B H 0.9320 0.5512 0.9311 0.030 Uiso 1 1 calc R U . . .
C20 C 1.0252(5) 0.6957(4) 1.0120(4) 0.0301(13) Uani 1 1 d . . . . .
H20A H 1.0947 0.6841 1.0646 0.036 Uiso 1 1 calc R U . . .
H20B H 0.9552 0.6905 1.0329 0.036 Uiso 1 1 calc R U . . .
C21 C 1.0579(5) 0.8032(4) 0.9728(4) 0.0338(15) Uani 1 1 d . . . . .
H21A H 1.0518 0.8634 1.0102 0.041 Uiso 1 1 calc R U . . .
H21B H 1.1406 0.8181 0.9698 0.041 Uiso 1 1 calc R U . . .
C22 C 0.9631(5) 0.7848(4) 0.8771(4) 0.0242(13) Uani 1 1 d . . . . .
H22A H 0.8865 0.7977 0.8793 0.029 Uiso 1 1 calc R U . . .
H22B H 0.9910 0.8335 0.8342 0.029 Uiso 1 1 calc R U . . .
C23 C 0.9849(5) 0.6178(4) 0.5604(4) 0.0310(14) Uani 1 1 d . . . . .
H23A H 0.9170 0.5595 0.5203 0.037 Uiso 1 1 calc R U . . .
H23B H 1.0509 0.5855 0.5971 0.037 Uiso 1 1 calc R U . . .
C24 C 1.0279(7) 0.6979(5) 0.5037(5) 0.0553(19) Uani 1 1 d . . . . .
H24A H 0.9636 0.6963 0.4427 0.066 Uiso 1 1 calc R U . . .
H24B H 1.0995 0.6841 0.4928 0.066 Uiso 1 1 calc R U . . .
C25 C 1.0608(5) 0.8057(4) 0.5592(4) 0.0358(15) Uani 1 1 d . . . . .
H25A H 1.1435 0.8209 0.6061 0.043 Uiso 1 1 calc R U . . .
H25B H 1.0547 0.8656 0.5182 0.043 Uiso 1 1 calc R U . . .
C26 C 0.9659(5) 0.7878(4) 0.6045(4) 0.0286(14) Uani 1 1 d . . . . .
H26A H 0.9952 0.8343 0.6636 0.034 Uiso 1 1 calc R U . . .
H26B H 0.8905 0.8039 0.5626 0.034 Uiso 1 1 calc R U . . .
C27 C 0.3376(4) 0.2124(3) 0.8437(5) 0.0280(9) Uani 1 1 d . . . . .
H27A H 0.3916 0.2030 0.9057 0.042 Uiso 1 1 calc R U . . .
H27B H 0.3120 0.2792 0.8461 0.042 Uiso 1 1 calc R U . . .
H27C H 0.3807 0.2165 0.7992 0.042 Uiso 1 1 calc R U . . .
C28 C 0.0932(6) 0.0940(5) 0.6692(4) 0.0439(17) Uani 1 1 d . . . . .
H28A H 0.0072 0.0636 0.6593 0.066 Uiso 1 1 calc R U . . .
H28B H 0.1185 0.0526 0.6288 0.066 Uiso 1 1 calc R U . . .
H28C H 0.1058 0.1695 0.6544 0.066 Uiso 1 1 calc R U . . .
C29 C 0.2450(3) -0.0518(3) 0.8167(5) 0.0265(9) Uani 1 1 d . . . . .
H29A H 0.1744 -0.1130 0.8066 0.040 Uiso 1 1 calc R U . . .
H29B H 0.3033 -0.0503 0.8795 0.040 Uiso 1 1 calc R U . . .
H29C H 0.2832 -0.0598 0.7706 0.040 Uiso 1 1 calc R U . . .
C30 C 0.0894(6) 0.0926(5) 0.8816(5) 0.0437(17) Uani 1 1 d . . . . .
H30A H 0.0131 0.0367 0.8568 0.066 Uiso 1 1 calc R U . . .
H30B H 0.0720 0.1638 0.8805 0.066 Uiso 1 1 calc R U . . .
H30C H 0.1330 0.0802 0.9459 0.066 Uiso 1 1 calc R U . . .
C101 C 0.7138(5) -0.0356(4) 0.5243(4) 0.0334(14) Uani 1 1 d . . . . .
H10A H 0.7099 -0.0535 0.5864 0.040 Uiso 1 1 calc R U . . .
H10B H 0.7998 -0.0156 0.5287 0.040 Uiso 1 1 calc R U . . .
C102 C 0.6446(6) -0.1282(5) 0.4544(4) 0.0525(19) Uani 1 1 d . . . . .
H10C H 0.6997 -0.1696 0.4444 0.063 Uiso 1 1 calc R U . . .
H10D H 0.5837 -0.1771 0.4754 0.063 Uiso 1 1 calc R U . . .
C103 C 0.5859(6) -0.0841(5) 0.3695(4) 0.0524(19) Uani 1 1 d . . . . .
H10E H 0.5050 -0.1321 0.3354 0.063 Uiso 1 1 calc R U . . .
H10F H 0.6351 -0.0754 0.3284 0.063 Uiso 1 1 calc R U . . .
C104 C 0.5746(5) 0.0218(4) 0.3986(5) 0.0433(14) Uani 1 1 d . . . . .
H10G H 0.5951 0.0766 0.3570 0.052 Uiso 1 1 calc R U . . .
H10H H 0.4907 0.0169 0.3962 0.052 Uiso 1 1 calc R U . . .
C201 C 0.5911(5) 0.0355(4) 0.8853(4) 0.0311(14) Uani 1 1 d . . . . .
H20C H 0.5102 0.0495 0.8555 0.037 Uiso 1 1 calc R U . . .
H20D H 0.6367 0.0881 0.9405 0.037 Uiso 1 1 calc R U . . .
C202 C 0.5780(5) -0.0780(4) 0.9141(5) 0.0392(14) Uani 1 1 d . . . . .
H20E H 0.6255 -0.0783 0.9810 0.047 Uiso 1 1 calc R U . . .
H20F H 0.4920 -0.1140 0.9032 0.047 Uiso 1 1 calc R U . . .
C203 C 0.6257(6) -0.1328(5) 0.8548(5) 0.0538(19) Uani 1 1 d . . . . .
H20G H 0.5588 -0.1749 0.8003 0.065 Uiso 1 1 calc R U . . .
H20H H 0.6726 -0.1822 0.8906 0.065 Uiso 1 1 calc R U . . .
C204 C 0.7058(5) -0.0436(4) 0.8241(4) 0.0340(14) Uani 1 1 d . . . . .
H20I H 0.7898 -0.0267 0.8690 0.041 Uiso 1 1 calc R U . . .
H20J H 0.7064 -0.0640 0.7619 0.041 Uiso 1 1 calc R U . . .
N1 N 0.7481(4) 0.3626(3) 0.6031(3) 0.0173(9) Uani 1 1 d . . . . .
N2 N 0.7475(4) 0.4688(3) 0.5893(3) 0.0155(9) Uani 1 1 d . . . . .
N3 N 0.7514(4) 0.3614(3) 0.7597(3) 0.0147(9) Uani 1 1 d . . . . .
N4 N 0.7499(3) 0.4667(3) 0.7741(3) 0.0148(9) Uani 1 1 d . . . . .
N5 N 0.9368(3) 0.3882(2) 0.7290(3) 0.0163(7) Uani 1 1 d . . . . .
N6 N 0.9727(2) 0.4990(2) 0.7404(3) 0.0144(6) Uani 1 1 d . . . . .
O1 O 0.9463(3) 0.6728(3) 0.8471(2) 0.0191(8) Uani 1 1 d . . . . .
O2 O 0.9448(3) 0.6739(3) 0.6220(2) 0.0222(8) Uani 1 1 d . . . . .
O100 O 0.6584(4) 0.0506(3) 0.4928(3) 0.0418(11) Uani 1 1 d . . . . .
O200 O 0.6547(3) 0.0457(3) 0.8212(3) 0.0368(10) Uani 1 1 d . . . . .
Mg1 Mg 0.83786(10) 0.59915(8) 0.70618(14) 0.0150(3) Uani 1 1 d . . . . .
Al1 Al 0.19176(10) 0.08660(9) 0.80293(14) 0.0239(3) Uani 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'
Al Al 0.0645 0.0514 '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
Mg1 C001 H001 109.5 . . ?
Mg1 C001 H002 109.5 . . ?
H001 C001 H002 109.5 . . ?
Mg1 C001 H003 109.5 . . ?
H001 C001 H003 109.5 . . ?
H002 C001 H003 109.5 . . ?
N5 C01 N3 109.9(4) . . ?
N5 C01 N1 109.9(4) . . ?
N3 C01 N1 108.9(3) . . ?
N5 C01 C02 109.2(3) . . ?
N3 C01 C02 110.0(4) . . ?
N1 C01 C02 109.0(4) . . ?
N2 C1 C2 110.2(4) . . ?
N2 C1 C4 120.4(4) . . ?
C2 C1 C4 129.5(4) . . ?
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 . . ?
C3 C2 C1 106.6(4) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 H2 126.7 . . ?
C2 C3 N1 107.0(4) . . ?
C2 C3 H3 126.5 . . ?
N1 C3 H3 126.5 . . ?
C1 C4 C6 120.2(5) . . ?
C1 C4 C5 119.1(4) . . ?
C6 C4 C5 57.8(4) . . ?
C1 C4 H4 115.8 . . ?
C6 C4 H4 115.8 . . ?
C5 C4 H4 115.8 . . ?
C6 C5 C4 60.6(3) . . ?
C6 C5 H5A 117.7 . . ?
C4 C5 H5A 117.7 . . ?
C6 C5 H5B 117.7 . . ?
C4 C5 H5B 117.7 . . ?
H5A C5 H5B 114.8 . . ?
C5 C6 C4 61.5(4) . . ?
C5 C6 H6A 117.6 . . ?
C4 C6 H6A 117.6 . . ?
C5 C6 H6B 117.6 . . ?
C4 C6 H6B 117.6 . . ?
H6A C6 H6B 114.7 . . ?
N4 C7 C8 111.0(4) . . ?
N4 C7 C10 120.7(4) . . ?
C8 C7 C10 128.3(5) . . ?
C9 C8 C7 105.7(4) . . ?
C9 C8 H8 127.1 . . ?
C7 C8 H8 127.1 . . ?
N3 C9 C8 107.2(4) . . ?
N3 C9 H9 126.4 . . ?
C8 C9 H9 126.4 . . ?
C7 C10 C12 119.6(4) . . ?
C7 C10 C11 119.5(5) . . ?
C12 C10 C11 59.3(4) . . ?
C7 C10 H10 115.6 . . ?
C12 C10 H10 115.6 . . ?
C11 C10 H10 115.6 . . ?
C12 C11 C10 60.0(4) . . ?
C12 C11 H11A 117.8 . . ?
C10 C11 H11A 117.8 . . ?
C12 C11 H11B 117.8 . . ?
C10 C11 H11B 117.8 . . ?
H11A C11 H11B 114.9 . . ?
C11 C12 C10 60.6(3) . . ?
C11 C12 H12A 117.7 . . ?
C10 C12 H12A 117.7 . . ?
C11 C12 H12B 117.7 . . ?
C10 C12 H12B 117.7 . . ?
H12A C12 H12B 114.8 . . ?
N6 C13 C14 110.6(3) . . ?
N6 C13 C16 120.4(3) . . ?
C14 C13 C16 129.0(3) . . ?
C15 C14 C13 105.8(3) . . ?
C15 C14 H14 127.1 . . ?
C13 C14 H14 127.1 . . ?
C14 C15 N5 108.2(3) . . ?
C14 C15 H15 125.9 . . ?
N5 C15 H15 125.9 . . ?
C13 C16 C18 119.2(4) . . ?
C13 C16 C17 119.9(4) . . ?
C18 C16 C17 59.2(3) . . ?
C13 C16 H16 115.6 . . ?
C18 C16 H16 115.6 . . ?
C17 C16 H16 115.6 . . ?
C18 C17 C16 59.9(4) . . ?
C18 C17 H17A 117.8 . . ?
C16 C17 H17A 117.8 . . ?
C18 C17 H17B 117.8 . . ?
C16 C17 H17B 117.8 . . ?
H17A C17 H17B 114.9 . . ?
C17 C18 C16 60.9(4) . . ?
C17 C18 H18A 117.7 . . ?
C16 C18 H18A 117.7 . . ?
C17 C18 H18B 117.7 . . ?
C16 C18 H18B 117.7 . . ?
H18A C18 H18B 114.8 . . ?
O1 C19 C20 106.0(4) . . ?
O1 C19 H19A 110.5 . . ?
C20 C19 H19A 110.5 . . ?
O1 C19 H19B 110.5 . . ?
C20 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
C19 C20 C21 101.9(4) . . ?
C19 C20 H20A 111.4 . . ?
C21 C20 H20A 111.4 . . ?
C19 C20 H20B 111.4 . . ?
C21 C20 H20B 111.4 . . ?
H20A C20 H20B 109.3 . . ?
C22 C21 C20 101.6(4) . . ?
C22 C21 H21A 111.5 . . ?
C20 C21 H21A 111.5 . . ?
C22 C21 H21B 111.5 . . ?
C20 C21 H21B 111.5 . . ?
H21A C21 H21B 109.3 . . ?
O1 C22 C21 105.0(4) . . ?
O1 C22 H22A 110.7 . . ?
C21 C22 H22A 110.7 . . ?
O1 C22 H22B 110.7 . . ?
C21 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
O2 C23 C24 106.8(4) . . ?
O2 C23 H23A 110.4 . . ?
C24 C23 H23A 110.4 . . ?
O2 C23 H23B 110.4 . . ?
C24 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
C23 C24 C25 105.4(5) . . ?
C23 C24 H24A 110.7 . . ?
C25 C24 H24A 110.7 . . ?
C23 C24 H24B 110.7 . . ?
C25 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
C26 C25 C24 101.2(5) . . ?
C26 C25 H25A 111.5 . . ?
C24 C25 H25A 111.5 . . ?
C26 C25 H25B 111.5 . . ?
C24 C25 H25B 111.5 . . ?
H25A C25 H25B 109.3 . . ?
O2 C26 C25 104.9(4) . . ?
O2 C26 H26A 110.8 . . ?
C25 C26 H26A 110.8 . . ?
O2 C26 H26B 110.8 . . ?
C25 C26 H26B 110.8 . . ?
H26A C26 H26B 108.8 . . ?
Al1 C27 H27A 109.5 . . ?
Al1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Al1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Al1 C28 H28A 109.5 . . ?
Al1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Al1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Al1 C29 H29A 109.5 . . ?
Al1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Al1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Al1 C30 H30A 109.5 . . ?
Al1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Al1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O100 C101 C102 105.9(4) . . ?
O100 C101 H10A 110.6 . . ?
C102 C101 H10A 110.6 . . ?
O100 C101 H10B 110.6 . . ?
C102 C101 H10B 110.6 . . ?
H10A C101 H10B 108.7 . . ?
C103 C102 C101 106.6(5) . . ?
C103 C102 H10C 110.4 . . ?
C101 C102 H10C 110.4 . . ?
C103 C102 H10D 110.4 . . ?
C101 C102 H10D 110.4 . . ?
H10C C102 H10D 108.6 . . ?
C102 C103 C104 105.7(5) . . ?
C102 C103 H10E 110.6 . . ?
C104 C103 H10E 110.6 . . ?
C102 C103 H10F 110.6 . . ?
C104 C103 H10F 110.6 . . ?
H10E C103 H10F 108.7 . . ?
O100 C104 C103 106.5(4) . . ?
O100 C104 H10G 110.4 . . ?
C103 C104 H10G 110.4 . . ?
O100 C104 H10H 110.4 . . ?
C103 C104 H10H 110.4 . . ?
H10G C104 H10H 108.6 . . ?
O200 C201 C202 107.4(4) . . ?
O200 C201 H20C 110.2 . . ?
C202 C201 H20C 110.2 . . ?
O200 C201 H20D 110.2 . . ?
C202 C201 H20D 110.2 . . ?
H20C C201 H20D 108.5 . . ?
C203 C202 C201 104.7(5) . . ?
C203 C202 H20E 110.8 . . ?
C201 C202 H20E 110.8 . . ?
C203 C202 H20F 110.8 . . ?
C201 C202 H20F 110.8 . . ?
H20E C202 H20F 108.9 . . ?
C202 C203 C204 105.1(5) . . ?
C202 C203 H20G 110.7 . . ?
C204 C203 H20G 110.7 . . ?
C202 C203 H20H 110.7 . . ?
C204 C203 H20H 110.7 . . ?
H20G C203 H20H 108.8 . . ?
O200 C204 C203 105.0(5) . . ?
O200 C204 H20I 110.7 . . ?
C203 C204 H20I 110.7 . . ?
O200 C204 H20J 110.7 . . ?
C203 C204 H20J 110.7 . . ?
H20I C204 H20J 108.8 . . ?
C3 N1 N2 111.0(4) . . ?
C3 N1 C01 128.6(4) . . ?
N2 N1 C01 120.2(3) . . ?
C1 N2 N1 105.2(4) . . ?
C1 N2 Mg1 133.0(3) . . ?
N1 N2 Mg1 121.6(3) . . ?
C9 N3 N4 111.5(4) . . ?
C9 N3 C01 128.2(4) . . ?
N4 N3 C01 120.2(4) . . ?
C7 N4 N3 104.6(4) . . ?
C7 N4 Mg1 133.3(3) . . ?
N3 N4 Mg1 122.0(3) . . ?
C15 N5 N6 110.5(3) . . ?
C15 N5 C01 128.9(3) . . ?
N6 N5 C01 120.6(3) . . ?
C13 N6 N5 104.9(3) . . ?
C13 N6 Mg1 133.5(2) . . ?
N5 N6 Mg1 121.5(2) . . ?
C22 O1 C19 108.5(4) . . ?
C22 O1 Mg1 123.8(3) . . ?
C19 O1 Mg1 126.7(3) . . ?
C23 O2 C26 108.4(4) . . ?
C23 O2 Mg1 126.4(3) . . ?
C26 O2 Mg1 124.1(3) . . ?
C101 O100 C104 109.4(4) . . ?
C204 O200 C201 109.1(4) . . ?
C001 Mg1 O1 94.69(17) . . ?
C001 Mg1 O2 94.60(17) . . ?
O1 Mg1 O2 103.66(10) . . ?
C001 Mg1 N4 105.39(17) . . ?
O1 Mg1 N4 86.26(15) . . ?
O2 Mg1 N4 156.97(15) . . ?
C001 Mg1 N6 174.09(12) . . ?
O1 Mg1 N6 81.90(15) . . ?
O2 Mg1 N6 81.59(15) . . ?
N4 Mg1 N6 79.29(14) . . ?
C001 Mg1 N2 104.69(17) . . ?
O1 Mg1 N2 157.73(15) . . ?
O2 Mg1 N2 85.89(15) . . ?
N4 Mg1 N2 78.18(10) . . ?
N6 Mg1 N2 79.64(15) . . ?
C27 Al1 C28 109.7(3) . . ?
C27 Al1 C30 109.3(3) . . ?
C28 Al1 C30 108.7(2) . . ?
C27 Al1 C29 109.54(17) . . ?
C28 Al1 C29 109.6(3) . . ?
C30 Al1 C29 110.0(3) . . ?
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
C001 Mg1 2.182(4) . ?
C001 H001 0.9800 . ?
C001 H002 0.9800 . ?
C001 H003 0.9800 . ?
C01 N5 1.458(4) . ?
C01 N3 1.462(7) . ?
C01 N1 1.464(7) . ?
C01 C02 1.529(4) . ?
C1 N2 1.338(6) . ?
C1 C2 1.405(6) . ?
C1 C4 1.474(7) . ?
C02 H02A 0.9800 . ?
C02 H02B 0.9800 . ?
C02 H02C 0.9800 . ?
C2 C3 1.355(7) . ?
C2 H2 0.9500 . ?
C3 N1 1.360(6) . ?
C3 H3 0.9500 . ?
C4 C6 1.491(7) . ?
C4 C5 1.504(7) . ?
C4 H4 1.0000 . ?
C5 C6 1.449(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N4 1.335(6) . ?
C7 C8 1.400(6) . ?
C7 C10 1.471(6) . ?
C8 C9 1.361(7) . ?
C8 H8 0.9500 . ?
C9 N3 1.350(6) . ?
C9 H9 0.9500 . ?
C10 C12 1.489(7) . ?
C10 C11 1.498(7) . ?
C10 H10 1.0000 . ?
C11 C12 1.478(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N6 1.341(4) . ?
C13 C14 1.403(5) . ?
C13 C16 1.472(5) . ?
C14 C15 1.348(5) . ?
C14 H14 0.9500 . ?
C15 N5 1.355(5) . ?
C15 H15 0.9500 . ?
C16 C18 1.502(7) . ?
C16 C17 1.516(7) . ?
C16 H16 1.0000 . ?
C17 C18 1.490(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 O1 1.457(6) . ?
C19 C20 1.506(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.519(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.503(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O1 1.451(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O2 1.451(6) . ?
C23 C24 1.457(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.514(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.505(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O2 1.459(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 Al1 2.003(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Al1 2.006(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Al1 2.010(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Al1 2.008(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C101 O100 1.424(6) . ?
C101 C102 1.475(7) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.441(8) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.475(7) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 O100 1.443(7) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C201 O200 1.426(6) . ?
C201 C202 1.505(7) . ?
C201 H20C 0.9900 . ?
C201 H20D 0.9900 . ?
C202 C203 1.480(9) . ?
C202 H20E 0.9900 . ?
C202 H20F 0.9900 . ?
C203 C204 1.497(8) . ?
C203 H20G 0.9900 . ?
C203 H20H 0.9900 . ?
C204 O200 1.415(6) . ?
C204 H20I 0.9900 . ?
C204 H20J 0.9900 . ?
N1 N2 1.376(5) . ?
N2 Mg1 2.234(4) . ?
N3 N4 1.369(5) . ?
N4 Mg1 2.230(4) . ?
N5 N6 1.373(4) . ?
N6 Mg1 2.233(3) . ?
O1 Mg1 2.184(4) . ?
O2 Mg1 2.186(4) . ?
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
N2 C1 C2 C3 -0.4(6) . . . . ?
C4 C1 C2 C3 179.9(5) . . . . ?
C1 C2 C3 N1 -0.1(6) . . . . ?
N2 C1 C4 C6 149.5(5) . . . . ?
C2 C1 C4 C6 -30.8(9) . . . . ?
N2 C1 C4 C5 -142.9(5) . . . . ?
C2 C1 C4 C5 36.8(8) . . . . ?
C1 C4 C5 C6 -109.2(6) . . . . ?
C1 C4 C6 C5 107.5(5) . . . . ?
N4 C7 C8 C9 -0.8(5) . . . . ?
C10 C7 C8 C9 -179.3(5) . . . . ?
C7 C8 C9 N3 0.9(5) . . . . ?
N4 C7 C10 C12 158.2(5) . . . . ?
C8 C7 C10 C12 -23.4(8) . . . . ?
N4 C7 C10 C11 -132.5(5) . . . . ?
C8 C7 C10 C11 45.9(7) . . . . ?
C7 C10 C11 C12 -109.0(5) . . . . ?
C7 C10 C12 C11 108.7(5) . . . . ?
N6 C13 C14 C15 0.4(7) . . . . ?
C16 C13 C14 C15 179.9(6) . . . . ?
C13 C14 C15 N5 -0.3(7) . . . . ?
N6 C13 C16 C18 -142.9(5) . . . . ?
C14 C13 C16 C18 37.6(9) . . . . ?
N6 C13 C16 C17 147.9(5) . . . . ?
C14 C13 C16 C17 -31.6(10) . . . . ?
C13 C16 C17 C18 108.2(6) . . . . ?
C13 C16 C18 C17 -109.4(6) . . . . ?
O1 C19 C20 C21 -29.9(5) . . . . ?
C19 C20 C21 C22 40.3(5) . . . . ?
C20 C21 C22 O1 -36.7(5) . . . . ?
O2 C23 C24 C25 23.2(7) . . . . ?
C23 C24 C25 C26 -35.1(6) . . . . ?
C24 C25 C26 O2 33.9(6) . . . . ?
O100 C101 C102 C103 22.3(7) . . . . ?
C101 C102 C103 C104 -24.5(8) . . . . ?
C102 C103 C104 O100 17.6(8) . . . . ?
O200 C201 C202 C203 -6.0(6) . . . . ?
C201 C202 C203 C204 21.6(7) . . . . ?
C202 C203 C204 O200 -29.9(7) . . . . ?
C2 C3 N1 N2 0.6(6) . . . . ?
C2 C3 N1 C01 175.1(5) . . . . ?
N5 C01 N1 C3 126.0(5) . . . . ?
N3 C01 N1 C3 -113.6(5) . . . . ?
C02 C01 N1 C3 6.4(7) . . . . ?
N5 C01 N1 N2 -60.0(5) . . . . ?
N3 C01 N1 N2 60.5(4) . . . . ?
C02 C01 N1 N2 -179.6(4) . . . . ?
C2 C1 N2 N1 0.8(5) . . . . ?
C4 C1 N2 N1 -179.5(4) . . . . ?
C2 C1 N2 Mg1 -174.6(3) . . . . ?
C4 C1 N2 Mg1 5.1(7) . . . . ?
C3 N1 N2 C1 -0.9(5) . . . . ?
C01 N1 N2 C1 -175.9(4) . . . . ?
C3 N1 N2 Mg1 175.1(3) . . . . ?
C01 N1 N2 Mg1 0.1(6) . . . . ?
C8 C9 N3 N4 -0.7(5) . . . . ?
C8 C9 N3 C01 -176.9(4) . . . . ?
N5 C01 N3 C9 -123.2(5) . . . . ?
N1 C01 N3 C9 116.4(5) . . . . ?
C02 C01 N3 C9 -3.0(6) . . . . ?
N5 C01 N3 N4 60.9(5) . . . . ?
N1 C01 N3 N4 -59.5(4) . . . . ?
C02 C01 N3 N4 -178.9(4) . . . . ?
C8 C7 N4 N3 0.3(5) . . . . ?
C10 C7 N4 N3 179.0(4) . . . . ?
C8 C7 N4 Mg1 178.8(3) . . . . ?
C10 C7 N4 Mg1 -2.6(7) . . . . ?
C9 N3 N4 C7 0.2(5) . . . . ?
C01 N3 N4 C7 176.8(4) . . . . ?
C9 N3 N4 Mg1 -178.4(3) . . . . ?
C01 N3 N4 Mg1 -1.9(5) . . . . ?
C14 C15 N5 N6 0.2(7) . . . . ?
C14 C15 N5 C01 -179.7(6) . . . . ?
N3 C01 N5 C15 121.0(6) . . . . ?
N1 C01 N5 C15 -119.2(6) . . . . ?
C02 C01 N5 C15 0.3(9) . . . . ?
N3 C01 N5 N6 -58.9(6) . . . . ?
N1 C01 N5 N6 60.9(6) . . . . ?
C02 C01 N5 N6 -179.6(5) . . . . ?
C14 C13 N6 N5 -0.2(7) . . . . ?
C16 C13 N6 N5 -179.8(5) . . . . ?
C14 C13 N6 Mg1 -178.6(4) . . . . ?
C16 C13 N6 Mg1 1.9(9) . . . . ?
C15 N5 N6 C13 0.0(6) . . . . ?
C01 N5 N6 C13 180.0(5) . . . . ?
C15 N5 N6 Mg1 178.6(4) . . . . ?
C01 N5 N6 Mg1 -1.5(7) . . . . ?
C21 C22 O1 C19 18.7(5) . . . . ?
C21 C22 O1 Mg1 -171.6(3) . . . . ?
C20 C19 O1 C22 7.4(5) . . . . ?
C20 C19 O1 Mg1 -162.0(3) . . . . ?
C24 C23 O2 C26 -1.3(6) . . . . ?
C24 C23 O2 Mg1 167.2(4) . . . . ?
C25 C26 O2 C23 -21.1(6) . . . . ?
C25 C26 O2 Mg1 170.0(3) . . . . ?
C102 C101 O100 C104 -11.2(7) . . . . ?
C103 C104 O100 C101 -3.8(7) . . . . ?
C203 C204 O200 C201 26.7(6) . . . . ?
C202 C201 O200 C204 -13.1(6) . . . . ?
