#------------------------------------------------------------------------------
#$Date: 2025-01-06 14:29:40 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/72/7717276.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_7717276
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            'C89.5 H112 Al2 Mg N12'
_chemical_formula_weight         1434.17
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.119(3)
_cell_length_b                   34.119(3)
_cell_length_c                   15.6274(12)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      3.4695
_cell_volume                     18192(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 0.992
_diffrn_measured_fraction_theta_max 0.993
_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  0.0670
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            77626
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.350
_diffrn_reflns_theta_min         3.470
_diffrn_source                   Imus-tube
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6664
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_description       plate
_exptl_crystal_F_000             6168
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.196
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 3423 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         11311
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0570
_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)+(0.0733P)²+8.5858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1392
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                8977
_reflns_number_total             11311
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02722a2.cif
_cod_data_source_block           4_mo_CS243_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7717265--7717276.cif.'
_cod_original_formula_sum        'C89.50 H112 Al2 Mg N12'
_cod_database_code               7717276
_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   0.978
_shelx_estimated_absorpt_t_max   0.983
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, -y, -z+3/4'
'-x+1/2, y, -z+3/4'
'-x, -y, z'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1, -y+1/2, -z+5/4'
'-x+1, y+1/2, -z+5/4'
'-x+1/2, -y+1/2, z+1/2'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'
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
Al01 Al 0.48658(3) 0.72570(3) 0.96660(5) 0.0293(2) Uani 1 1 d . . . . .
Mg02 Mg 0.48507(4) 0.7500 0.6250 0.0208(3) Uani 1 2 d S T P . .
N1 N 0.52428(7) 0.75011(8) 0.79875(13) 0.0232(5) Uani 1 1 d . . . . .
N2 N 0.53217(8) 0.76450(7) 0.71788(14) 0.0221(5) Uani 1 1 d . . . . .
N3 N 0.45542(8) 0.76348(8) 0.80557(14) 0.0235(5) Uani 1 1 d . . . . .
N4 N 0.44445(7) 0.77337(7) 0.72300(14) 0.0224(5) Uani 1 1 d . . . . .
N5 N 0.47838(8) 0.69806(8) 0.78245(14) 0.0253(5) Uani 1 1 d . . . . .
N6 N 0.47960(8) 0.69344(7) 0.69451(14) 0.0239(5) Uani 1 1 d . . . . .
C1 C 0.56941(9) 0.77676(9) 0.72060(17) 0.0230(6) Uani 1 1 d . . . . .
C2 C 0.58578(9) 0.76930(10) 0.80177(18) 0.0276(7) Uani 1 1 d . . . . .
H2 H 0.6118 0.7746 0.8200 0.033 Uiso 1 1 calc R U . . .
C3 C 0.55634(9) 0.75283(10) 0.84854(18) 0.0279(7) Uani 1 1 d . . . . .
H3 H 0.5582 0.7447 0.9065 0.033 Uiso 1 1 calc R U . . .
C4 C 0.59083(10) 0.79639(9) 0.64989(17) 0.0249(6) Uani 1 1 d . . . . .
C5 C 0.57211(10) 0.81606(10) 0.58370(18) 0.0267(7) Uani 1 1 d . . . . .
H5 H 0.5444 0.8189 0.5849 0.032 Uiso 1 1 calc R U . . .
C6 C 0.59321(11) 0.83172(10) 0.51552(19) 0.0310(7) Uani 1 1 d . . . . .
H6 H 0.5796 0.8450 0.4712 0.037 Uiso 1 1 calc R U . . .
C7 C 0.63347(11) 0.82841(10) 0.5108(2) 0.0326(8) Uani 1 1 d . . . . .
C8 C 0.65242(11) 0.81036(11) 0.5795(2) 0.0340(8) Uani 1 1 d . . . . .
H8 H 0.6802 0.8089 0.5796 0.041 Uiso 1 1 calc R U . . .
C9 C 0.63176(10) 0.79440(10) 0.64781(19) 0.0295(7) Uani 1 1 d . . . . .
H9 H 0.6455 0.7821 0.6933 0.035 Uiso 1 1 calc R U . . .
C10 C 0.65708(12) 0.84181(13) 0.4324(2) 0.0432(9) Uani 1 1 d . . . . .
C11 C 0.67200(19) 0.80514(17) 0.3849(3) 0.0755(16) Uani 1 1 d . . . . .
H11A H 0.6887 0.8132 0.3370 0.113 Uiso 1 1 calc R U . . .
H11B H 0.6496 0.7902 0.3630 0.113 Uiso 1 1 calc R U . . .
H11C H 0.6871 0.7887 0.4244 0.113 Uiso 1 1 calc R U . . .
C12 C 0.63148(15) 0.86400(15) 0.3680(2) 0.0580(13) Uani 1 1 d . . . . .
H12A H 0.6472 0.8708 0.3176 0.087 Uiso 1 1 calc R U . . .
H12B H 0.6214 0.8880 0.3946 0.087 Uiso 1 1 calc R U . . .
H12C H 0.6095 0.8474 0.3505 0.087 Uiso 1 1 calc R U . . .
C13 C 0.69117(15) 0.86715(17) 0.4580(2) 0.0645(15) Uani 1 1 d . . . . .
H13A H 0.7048 0.8764 0.4066 0.097 Uiso 1 1 calc R U . . .
H13B H 0.7093 0.8519 0.4934 0.097 Uiso 1 1 calc R U . . .
H13C H 0.6816 0.8897 0.4907 0.097 Uiso 1 1 calc R U . . .
C14 C 0.41363(9) 0.79752(9) 0.73168(17) 0.0247(6) Uani 1 1 d . . . . .
C15 C 0.40505(10) 0.80353(10) 0.81913(19) 0.0302(7) Uani 1 1 d . . . . .
H15 H 0.3849 0.8194 0.8427 0.036 Uiso 1 1 calc R U . . .
C16 C 0.43205(10) 0.78163(10) 0.86246(18) 0.0292(7) Uani 1 1 d . . . . .
H16 H 0.4340 0.7796 0.9229 0.035 Uiso 1 1 calc R U . . .
C17 C 0.39150(9) 0.81559(9) 0.66101(18) 0.0248(6) Uani 1 1 d . . . . .
C18 C 0.39015(10) 0.79948(10) 0.57898(18) 0.0291(7) Uani 1 1 d . . . . .
H18 H 0.4020 0.7747 0.5686 0.035 Uiso 1 1 calc R U . . .
C19 C 0.37176(10) 0.81920(11) 0.51209(19) 0.0332(8) Uani 1 1 d . . . . .
H19 H 0.3715 0.8076 0.4568 0.040 Uiso 1 1 calc R U . . .
C20 C 0.35391(10) 0.85493(11) 0.52392(19) 0.0320(7) Uani 1 1 d . . . . .
C21 C 0.35318(10) 0.86968(10) 0.6074(2) 0.0317(7) Uani 1 1 d . . . . .
H21 H 0.3397 0.8935 0.6184 0.038 Uiso 1 1 calc R U . . .
C22 C 0.37160(10) 0.85049(10) 0.67455(19) 0.0301(7) Uani 1 1 d . . . . .
H22 H 0.3706 0.8614 0.7305 0.036 Uiso 1 1 calc R U . . .
C23 C 0.33629(12) 0.87934(12) 0.4508(2) 0.0412(9) Uani 1 1 d . . . . .
C24 C 0.34407(18) 0.86110(17) 0.3641(2) 0.0737(17) Uani 1 1 d . . . . .
H24A H 0.3348 0.8788 0.3191 0.111 Uiso 1 1 calc R U . . .
H24B H 0.3302 0.8360 0.3600 0.111 Uiso 1 1 calc R U . . .
H24C H 0.3723 0.8567 0.3573 0.111 Uiso 1 1 calc R U . . .
C25 C 0.35503(15) 0.92066(15) 0.4527(3) 0.0601(12) Uani 1 1 d . . . . .
H25A H 0.3447 0.9363 0.4053 0.090 Uiso 1 1 calc R U . . .
H25B H 0.3835 0.9183 0.4471 0.090 Uiso 1 1 calc R U . . .
H25C H 0.3487 0.9335 0.5071 0.090 Uiso 1 1 calc R U . . .
C26 C 0.29228(12) 0.88358(14) 0.4641(2) 0.0492(11) Uani 1 1 d . . . . .
H26A H 0.2812 0.8996 0.4180 0.074 Uiso 1 1 calc R U . . .
H26B H 0.2873 0.8962 0.5193 0.074 Uiso 1 1 calc R U . . .
H26C H 0.2800 0.8576 0.4634 0.074 Uiso 1 1 calc R U . . .
C27 C 0.47366(10) 0.65497(9) 0.68053(18) 0.0262(7) Uani 1 1 d . . . . .
C28 C 0.46813(11) 0.63521(10) 0.75855(19) 0.0339(8) Uani 1 1 d . . . . .
H28 H 0.4632 0.6080 0.7663 0.041 Uiso 1 1 calc R U . . .
C29 C 0.47123(11) 0.66299(10) 0.82070(19) 0.0317(7) Uani 1 1 d . . . . .
H29 H 0.4688 0.6586 0.8805 0.038 Uiso 1 1 calc R U . . .
C30 C 0.47292(10) 0.63545(9) 0.59576(18) 0.0271(7) Uani 1 1 d . . . . .
C31 C 0.45015(10) 0.60232(10) 0.5850(2) 0.0309(7) Uani 1 1 d . . . . .
H31 H 0.4357 0.5924 0.6323 0.037 Uiso 1 1 calc R U . . .
C32 C 0.44782(10) 0.58317(10) 0.5068(2) 0.0319(7) Uani 1 1 d . . . . .
H32 H 0.4321 0.5603 0.5016 0.038 Uiso 1 1 calc R U . . .
C33 C 0.46840(10) 0.59714(10) 0.4354(2) 0.0300(7) Uani 1 1 d . . . . .
C34 C 0.49205(10) 0.62973(10) 0.44751(19) 0.0296(7) Uani 1 1 d . . . . .
H34 H 0.5069 0.6394 0.4007 0.036 Uiso 1 1 calc R U . . .
C35 C 0.49470(10) 0.64851(9) 0.52549(19) 0.0280(7) Uani 1 1 d . . . . .
H35 H 0.5115 0.6706 0.5315 0.034 Uiso 1 1 calc R U . . .
C36 C 0.46484(11) 0.57790(11) 0.3465(2) 0.0377(8) Uani 1 1 d . . . . .
C37A C 0.50508(16) 0.56414(19) 0.3162(3) 0.0475(16) Uani 0.749(8) 1 d . U P A 1
H37A H 0.5025 0.5510 0.2607 0.071 Uiso 0.749(8) 1 calc R U P A 1
H37B H 0.5161 0.5458 0.3580 0.071 Uiso 0.749(8) 1 calc R U P A 1
H37C H 0.5225 0.5868 0.3103 0.071 Uiso 0.749(8) 1 calc R U P A 1
C38A C 0.43637(17) 0.54402(19) 0.3440(3) 0.0420(14) Uani 0.749(8) 1 d . U P A 1
H38A H 0.4343 0.5342 0.2852 0.063 Uiso 0.749(8) 1 calc R U P A 1
H38B H 0.4106 0.5529 0.3637 0.063 Uiso 0.749(8) 1 calc R U P A 1
H38C H 0.4458 0.5230 0.3814 0.063 Uiso 0.749(8) 1 calc R U P A 1
C39A C 0.4500(2) 0.60904(17) 0.2815(3) 0.0494(16) Uani 0.749(8) 1 d . U P A 1
H39A H 0.4493 0.5975 0.2240 0.074 Uiso 0.749(8) 1 calc R U P A 1
H39B H 0.4678 0.6316 0.2816 0.074 Uiso 0.749(8) 1 calc R U P A 1
H39C H 0.4236 0.6176 0.2977 0.074 Uiso 0.749(8) 1 calc R U P A 1
C37B C 0.4807(8) 0.5333(6) 0.3637(13) 0.075(7) Uani 0.251(8) 1 d . U P A 2
H37D H 0.4791 0.5181 0.3105 0.112 Uiso 0.251(8) 1 calc R U P A 2
H37E H 0.4644 0.5208 0.4076 0.112 Uiso 0.251(8) 1 calc R U P A 2
H37F H 0.5079 0.5342 0.3833 0.112 Uiso 0.251(8) 1 calc R U P A 2
C38B C 0.4226(7) 0.5704(9) 0.3328(12) 0.075(7) Uani 0.251(8) 1 d . U P A 2
H38D H 0.4078 0.5793 0.3829 0.112 Uiso 0.251(8) 1 calc R U P A 2
H38E H 0.4183 0.5422 0.3245 0.112 Uiso 0.251(8) 1 calc R U P A 2
H38F H 0.4137 0.5846 0.2819 0.112 Uiso 0.251(8) 1 calc R U P A 2
C39B C 0.4876(7) 0.5955(6) 0.2836(10) 0.060(6) Uani 0.251(8) 1 d . U P A 2
H39D H 0.4853 0.5806 0.2303 0.090 Uiso 0.251(8) 1 calc R U P A 2
H39E H 0.5150 0.5960 0.3020 0.090 Uiso 0.251(8) 1 calc R U P A 2
H39F H 0.4784 0.6224 0.2741 0.090 Uiso 0.251(8) 1 calc R U P A 2
C01 C 0.48595(9) 0.73508(9) 0.82673(17) 0.0228(6) Uani 1 1 d . . . . .
C02 C 0.49869(12) 0.77794(12) 1.0165(2) 0.0387(9) Uani 1 1 d . . . . .
H02A H 0.5203 0.7754 1.0574 0.058 Uiso 1 1 calc R U . . .
H02B H 0.4755 0.7881 1.0459 0.058 Uiso 1 1 calc R U . . .
H02C H 0.5063 0.7960 0.9707 0.058 Uiso 1 1 calc R U . . .
C03 C 0.52814(12) 0.68568(12) 0.9884(2) 0.0445(9) Uani 1 1 d . . . . .
H03A H 0.5177 0.6650 1.0256 0.067 Uiso 1 1 calc R U . . .
H03B H 0.5506 0.6982 1.0164 0.067 Uiso 1 1 calc R U . . .
H03C H 0.5365 0.6742 0.9340 0.067 Uiso 1 1 calc R U . . .
C04 C 0.43319(11) 0.70651(12) 0.9950(2) 0.0392(8) Uani 1 1 d . . . . .
H04A H 0.4217 0.7233 1.0394 0.059 Uiso 1 1 calc R U . . .
H04B H 0.4348 0.6795 1.0161 0.059 Uiso 1 1 calc R U . . .
H04C H 0.4167 0.7073 0.9437 0.059 Uiso 1 1 calc R U . . .
C100 C 0.2544(4) 0.2281(4) 0.0288(7) 0.059(3) Uani 0.25 1 d G U P B -1
C101 C 0.2574(4) 0.2119(3) 0.1102(9) 0.066(4) Uani 0.25 1 d DG U P B -1
H101 H 0.2561 0.1843 0.1174 0.079 Uiso 0.25 1 calc R U P B -1
C102 C 0.2623(4) 0.2361(4) 0.1809(6) 0.062(4) Uani 0.25 1 d G U P B -1
H102 H 0.2643 0.2251 0.2365 0.075 Uiso 0.25 1 calc R U P B -1
C103 C 0.2642(4) 0.2765(4) 0.1703(7) 0.087(5) Uani 0.25 1 d G U P B -1
H103 H 0.2675 0.2931 0.2186 0.105 Uiso 0.25 1 calc R U P B -1
C104 C 0.2612(4) 0.2927(3) 0.0889(9) 0.056(3) Uani 0.25 1 d G U P B -1
H104 H 0.2625 0.3203 0.0817 0.067 Uiso 0.25 1 calc R U P B -1
C105 C 0.2563(4) 0.2685(4) 0.0182(6) 0.070(4) Uani 0.25 1 d DG U P B -1
H105 H 0.2543 0.2796 -0.0374 0.084 Uiso 0.25 1 calc R U P B -1
C107 C 0.2466(5) 0.2094(6) -0.0667(11) 0.060(4) Uani 0.25 1 d D U P B -1
H10A H 0.2571 0.2271 -0.1104 0.091 Uiso 0.25 1 calc R U P B -1
H10B H 0.2184 0.2060 -0.0756 0.091 Uiso 0.25 1 calc R U P B -1
H10C H 0.2597 0.1839 -0.0711 0.091 Uiso 0.25 1 calc R U P B -1
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'
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
C04 Al01 C02 113.47(17) . . ?
C04 Al01 C03 112.79(17) . . ?
C02 Al01 C03 113.48(18) . . ?
C04 Al01 C01 105.09(13) . . ?
C02 Al01 C01 105.07(13) . . ?
C03 Al01 C01 105.95(14) . . ?
N4 Mg02 N4 102.49(14) . 12_465 ?
N4 Mg02 N2 85.45(9) . . ?
N4 Mg02 N2 170.09(10) 12_465 . ?
N4 Mg02 N2 170.09(10) . 12_465 ?
N4 Mg02 N2 85.45(9) 12_465 12_465 ?
N2 Mg02 N2 87.33(14) . 12_465 ?
N4 Mg02 N6 88.44(9) . 12_465 ?
N4 Mg02 N6 85.53(9) 12_465 12_465 ?
N2 Mg02 N6 100.77(9) . 12_465 ?
N2 Mg02 N6 86.26(9) 12_465 12_465 ?
N4 Mg02 N6 85.53(9) . . ?
N4 Mg02 N6 88.44(9) 12_465 . ?
N2 Mg02 N6 86.26(9) . . ?
N2 Mg02 N6 100.77(9) 12_465 . ?
N6 Mg02 N6 170.36(16) 12_465 . ?
C3 N1 N2 110.2(2) . . ?
C3 N1 C01 125.1(2) . . ?
N2 N1 C01 124.6(2) . . ?
C1 N2 N1 105.5(2) . . ?
C1 N2 Mg02 141.00(18) . . ?
N1 N2 Mg02 112.19(18) . . ?
C16 N3 N4 110.1(2) . . ?
C16 N3 C01 125.3(2) . . ?
N4 N3 C01 124.4(2) . . ?
C14 N4 N3 105.5(2) . . ?
C14 N4 Mg02 141.36(18) . . ?
N3 N4 Mg02 112.79(18) . . ?
C29 N5 N6 110.0(2) . . ?
C29 N5 C01 125.7(2) . . ?
N6 N5 C01 124.2(2) . . ?
C27 N6 N5 105.5(2) . . ?
C27 N6 Mg02 141.27(19) . . ?
N5 N6 Mg02 112.90(18) . . ?
N2 C1 C2 110.4(3) . . ?
N2 C1 C4 125.8(3) . . ?
C2 C1 C4 123.8(3) . . ?
C3 C2 C1 105.4(3) . . ?
C3 C2 H2 127.3 . . ?
C1 C2 H2 127.3 . . ?
N1 C3 C2 108.5(3) . . ?
N1 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
C5 C4 C9 117.7(3) . . ?
C5 C4 C1 123.1(3) . . ?
C9 C4 C1 119.1(3) . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 117.1(3) . . ?
C6 C7 C10 122.7(3) . . ?
C8 C7 C10 120.1(3) . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C4 120.3(3) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
C13 C10 C12 109.3(4) . . ?
C13 C10 C7 111.4(3) . . ?
C12 C10 C7 111.8(3) . . ?
C13 C10 C11 109.8(4) . . ?
C12 C10 C11 105.8(4) . . ?
C7 C10 C11 108.4(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 C15 110.4(3) . . ?
N4 C14 C17 125.6(2) . . ?
C15 C14 C17 123.9(3) . . ?
C16 C15 C14 105.1(3) . . ?
C16 C15 H15 127.4 . . ?
C14 C15 H15 127.4 . . ?
N3 C16 C15 108.9(3) . . ?
N3 C16 H16 125.6 . . ?
C15 C16 H16 125.6 . . ?
C22 C17 C18 117.5(3) . . ?
C22 C17 C14 119.7(3) . . ?
C18 C17 C14 122.7(3) . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 121.8(3) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 116.9(3) . . ?
C19 C20 C23 123.6(3) . . ?
C21 C20 C23 119.5(3) . . ?
C22 C21 C20 121.9(3) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C17 C22 C21 120.8(3) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C26 109.5(4) . . ?
C24 C23 C20 112.0(3) . . ?
C26 C23 C20 109.7(3) . . ?
C24 C23 C25 108.6(4) . . ?
C26 C23 C25 108.5(4) . . ?
C20 C23 C25 108.5(3) . . ?
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 . . ?
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 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C27 C28 110.3(3) . . ?
N6 C27 C30 125.8(3) . . ?
C28 C27 C30 123.9(3) . . ?
C29 C28 C27 105.9(3) . . ?
C29 C28 H28 127.0 . . ?
C27 C28 H28 127.0 . . ?
N5 C29 C28 108.2(3) . . ?
N5 C29 H29 125.9 . . ?
C28 C29 H29 125.9 . . ?
C31 C30 C35 117.7(3) . . ?
C31 C30 C27 119.0(3) . . ?
C35 C30 C27 123.3(3) . . ?
C30 C31 C32 121.6(3) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C33 120.8(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 117.1(3) . . ?
C34 C33 C36 120.7(3) . . ?
C32 C33 C36 122.2(3) . . ?
C35 C34 C33 122.1(3) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C34 C35 C30 120.7(3) . . ?
C34 C35 H35 119.6 . . ?
C30 C35 H35 119.6 . . ?
C39B C36 C38B 121.1(14) . . ?
C38A C36 C37A 109.6(4) . . ?
C39B C36 C33 114.2(7) . . ?
C38B C36 C33 106.3(8) . . ?
C38A C36 C33 113.6(3) . . ?
C37A C36 C33 109.9(3) . . ?
C38A C36 C39A 107.2(4) . . ?
C37A C36 C39A 107.5(4) . . ?
C33 C36 C39A 108.9(3) . . ?
C39B C36 C37B 109.5(13) . . ?
C38B C36 C37B 100.6(15) . . ?
C33 C36 C37B 102.8(7) . . ?
C36 C37A H37A 109.5 . . ?
C36 C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C36 C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C36 C38A H38A 109.5 . . ?
C36 C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C36 C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C36 C39A H39A 109.5 . . ?
C36 C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C36 C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C36 C37B H37D 109.5 . . ?
C36 C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C36 C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C36 C38B H38D 109.5 . . ?
C36 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C36 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C36 C39B H39D 109.5 . . ?
C36 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C36 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
N3 C01 N5 109.9(2) . . ?
N3 C01 N1 109.6(2) . . ?
N5 C01 N1 108.5(2) . . ?
N3 C01 Al01 109.09(18) . . ?
N5 C01 Al01 110.16(17) . . ?
N1 C01 Al01 109.63(18) . . ?
Al01 C02 H02A 109.5 . . ?
Al01 C02 H02B 109.5 . . ?
H02A C02 H02B 109.5 . . ?
Al01 C02 H02C 109.5 . . ?
H02A C02 H02C 109.5 . . ?
H02B C02 H02C 109.5 . . ?
Al01 C03 H03A 109.5 . . ?
Al01 C03 H03B 109.5 . . ?
H03A C03 H03B 109.5 . . ?
Al01 C03 H03C 109.5 . . ?
H03A C03 H03C 109.5 . . ?
H03B C03 H03C 109.5 . . ?
Al01 C04 H04A 109.5 . . ?
Al01 C04 H04B 109.5 . . ?
H04A C04 H04B 109.5 . . ?
Al01 C04 H04C 109.5 . . ?
H04A C04 H04C 109.5 . . ?
H04B C04 H04C 109.5 . . ?
C101 C100 C105 120.0 . . ?
C101 C100 C107 133.4(11) . . ?
C105 C100 C107 106.5(11) . . ?
C102 C101 C100 120.0 . . ?
C102 C101 H101 120.0 . . ?
C100 C101 H101 120.0 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C104 C105 C100 120.0 . . ?
C104 C105 H105 120.0 . . ?
C100 C105 H105 120.0 . . ?
C100 C107 H10A 109.5 . . ?
C100 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
C100 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 C04 1.986(4) . ?
Al01 C02 1.989(4) . ?
Al01 C03 1.998(4) . ?
Al01 C01 2.209(3) . ?
Mg02 N4 2.214(3) . ?
Mg02 N4 2.214(3) 12_465 ?
Mg02 N2 2.221(3) . ?
Mg02 N2 2.221(3) 12_465 ?
Mg02 N6 2.222(2) 12_465 ?
Mg02 N6 2.222(2) . ?
N1 C3 1.346(4) . ?
N1 N2 1.382(3) . ?
N1 C01 1.471(4) . ?
N2 C1 1.339(4) . ?
N3 C16 1.345(4) . ?
N3 N4 1.385(3) . ?
N3 C01 1.461(4) . ?
N4 C14 1.343(4) . ?
N5 C29 1.360(4) . ?
N5 N6 1.384(3) . ?
N5 C01 1.463(4) . ?
N6 C27 1.346(4) . ?
C1 C2 1.409(4) . ?
C1 C4 1.484(4) . ?
C2 C3 1.363(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.388(4) . ?
C4 C9 1.399(5) . ?
C5 C6 1.392(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(5) . ?
C7 C10 1.535(4) . ?
C8 C9 1.390(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C13 1.504(6) . ?
C10 C12 1.533(6) . ?
C10 C11 1.542(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.413(4) . ?
C14 C17 1.473(4) . ?
C15 C16 1.366(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.387(5) . ?
C17 C18 1.395(4) . ?
C18 C19 1.393(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(4) . ?
C20 C23 1.536(5) . ?
C21 C22 1.388(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.514(5) . ?
C23 C26 1.523(6) . ?
C23 C25 1.548(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.406(4) . ?
C27 C30 1.483(4) . ?
C28 C29 1.361(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.382(5) . ?
C30 C35 1.399(4) . ?
C31 C32 1.389(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.402(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(5) . ?
C33 C36 1.541(4) . ?
C34 C35 1.380(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C39B 1.389(18) . ?
C36 C38B 1.48(2) . ?
C36 C38A 1.510(7) . ?
C36 C37A 1.526(7) . ?
C36 C39A 1.555(7) . ?
C36 C37B 1.64(2) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C02 H02A 0.9800 . ?
C02 H02B 0.9800 . ?
C02 H02C 0.9800 . ?
C03 H03A 0.9800 . ?
C03 H03B 0.9800 . ?
C03 H03C 0.9800 . ?
C04 H04A 0.9800 . ?
C04 H04B 0.9800 . ?
C04 H04C 0.9800 . ?
C100 C101 1.3900 . ?
C100 C105 1.3900 . ?
C100 C107 1.646(19) . ?
C101 C102 1.3900 . ?
C101 H101 0.9500 . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
