#------------------------------------------------------------------------------
#$Date: 2022-08-24 00:51:26 +0300 (Wed, 24 Aug 2022) $
#$Revision: 277358 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/05/7130598.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_7130598
loop_
_publ_author_name
'Evans, Matthew J.'
'Iliffe, George H.'
'Neale, Samuel E.'
'McMullin, Claire L.'
'Fulton, J. Robin'
'Anker, Mathew D.'
'Coles, Martyn P.'
_publ_section_title
;
 Isolating elusive ‘Al(μ-O)M’ intermediates in CO2
 reduction by bimetallic Al--M complexes (M = Zn, Mg)
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04028J
_journal_year                    2022
_chemical_formula_moiety         'C52 H75 Al N4 O4 Si2 Zn'
_chemical_formula_sum            'C52 H75 Al N4 O4 Si2 Zn'
_chemical_formula_weight         968.69
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2021-12-16T10:58:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-07-04 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.8850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.56239(17)
_cell_length_b                   15.0196(2)
_cell_length_c                   25.1167(3)
_cell_measurement_reflns_used    16204
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.89
_cell_measurement_theta_min      4.252
_cell_measurement_wavelength     1.54184
_cell_volume                     5441.62(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_measured_fraction_theta_full 0.9789
_diffrn_measured_fraction_theta_max 0.9931
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0808466
_diffrn_orient_matrix_UB_12      0.0420012
_diffrn_orient_matrix_UB_13      -0.0247763
_diffrn_orient_matrix_UB_21      -0.0628126
_diffrn_orient_matrix_UB_22      0.0786673
_diffrn_orient_matrix_UB_23      -0.0208389
_diffrn_orient_matrix_UB_31      0.0303134
_diffrn_orient_matrix_UB_32      0.0506904
_diffrn_orient_matrix_UB_33      0.0527962
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.042
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40320
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        74.0807
_diffrn_reflns_theta_max         73.24
_diffrn_reflns_theta_min         3.747
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.55
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     597
_refine_ls_number_reflns         10851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0486P)²+2.1406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                9420
_reflns_number_total             10851
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04028j2.cif
_cod_data_source_block           Compound-5
_cod_original_cell_volume        5441.60(11)
_cod_database_code               7130598
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.04486(2) 0.96405(2) 0.10994(2) 0.02853(7) Uani 1 d . .
Si1 Si 0.38856(3) 1.36435(3) 0.14027(2) 0.02717(10) Uani 1 d . .
Si2 Si 0.50427(3) 1.19657(3) 0.14445(2) 0.02428(9) Uani 1 d . .
Al Al 0.29319(3) 1.18414(3) 0.11232(2) 0.02182(9) Uani 1 d . .
O1 O 0.48270(7) 1.30345(8) 0.14807(5) 0.0290(2) Uani 1 d . .
N1 N 0.30097(9) 1.30290(9) 0.10239(5) 0.0252(3) Uani 1 d . .
N2 N 0.40071(8) 1.14256(9) 0.14850(5) 0.0234(2) Uani 1 d . .
N3 N 0.04232(9) 0.83629(10) 0.10982(6) 0.0307(3) Uani 1 d . .
N4 N -0.05670(10) 0.99549(10) 0.14647(6) 0.0311(3) Uani 1 d . .
C1 C 0.24255(10) 1.34949(10) 0.06021(6) 0.0255(3) Uani 1 d . .
C2 C 0.16931(11) 1.40372(11) 0.07277(7) 0.0287(3) Uani 1 d . .
C3 C 0.11802(12) 1.45361(12) 0.03198(8) 0.0369(4) Uani 1 d . .
H3 H 0.069 1.4905 0.0403 0.044 Uiso 1 calc . .
C4 C 0.13756(13) 1.45005(14) -0.02011(8) 0.0409(4) Uani 1 d . .
H4 H 0.1032 1.4854 -0.0472 0.049 Uiso 1 calc . .
C5 C 0.20716(13) 1.39505(13) -0.03262(7) 0.0367(4) Uani 1 d . .
H5 H 0.2196 1.3922 -0.0687 0.044 Uiso 1 calc . .
C6 C 0.25978(11) 1.34346(12) 0.00641(7) 0.0307(3) Uani 1 d . .
C7 C 0.14406(12) 1.40904(13) 0.12938(7) 0.0352(4) Uani 1 d . .
H7 H 0.1968 1.3833 0.1543 0.042 Uiso 1 calc . .
C8 C 0.1305(3) 1.50329(18) 0.14693(10) 0.0783(10) Uani 1 d . .
H8A H 0.1868 1.5378 0.1443 0.118 Uiso 1 calc . .
H8B H 0.1176 1.5035 0.1842 0.118 Uiso 1 calc . .
H8C H 0.0781 1.53 0.1237 0.118 Uiso 1 calc . .
C9 C 0.0587(2) 1.3529(3) 0.13416(12) 0.0838(10) Uani 1 d . .
H9A H 0.0441 1.3562 0.171 0.126 Uiso 1 calc . .
H9B H 0.0709 1.2909 0.1252 0.126 Uiso 1 calc . .
H9C H 0.0062 1.3755 0.1093 0.126 Uiso 1 calc . .
C10 C 0.33200(12) 1.28106(14) -0.01164(7) 0.0388(4) Uani 1 d . .
H10 H 0.3569 1.2434 0.0199 0.047 Uiso 1 calc . .
C11 C 0.41338(15) 1.3318(2) -0.02928(10) 0.0587(6) Uani 1 d . .
H11A H 0.3902 1.3751 -0.0571 0.088 Uiso 1 calc . .
H11B H 0.4551 1.2898 -0.0438 0.088 Uiso 1 calc . .
H11C H 0.4471 1.363 0.0017 0.088 Uiso 1 calc . .
C12 C 0.28857(15) 1.21864(16) -0.05612(8) 0.0498(5) Uani 1 d . .
H12A H 0.2346 1.1889 -0.0447 0.075 Uiso 1 calc . .
H12B H 0.3342 1.1739 -0.0633 0.075 Uiso 1 calc . .
H12C H 0.269 1.2531 -0.0889 0.075 Uiso 1 calc . .
C13 C 0.41217(15) 1.46878(13) 0.10549(9) 0.0471(5) Uani 1 d . .
H13A H 0.4645 1.4998 0.1262 0.071 Uiso 1 calc . .
H13B H 0.3571 1.507 0.1022 0.071 Uiso 1 calc . .
H13C H 0.4274 1.4548 0.0696 0.071 Uiso 1 calc . .
C14 C 0.36335(14) 1.39397(15) 0.20901(8) 0.0437(4) Uani 1 d . .
H14A H 0.3339 1.3433 0.2245 0.066 Uiso 1 calc . .
H14B H 0.3216 1.4454 0.2067 0.066 Uiso 1 calc . .
H14C H 0.4214 1.4088 0.2319 0.066 Uiso 1 calc . .
C15 C 0.55012(12) 1.17920(13) 0.07929(7) 0.0365(4) Uani 1 d . .
H15A H 0.4992 1.184 0.0496 0.055 Uiso 1 calc . .
H15B H 0.5782 1.1199 0.079 0.055 Uiso 1 calc . .
H15C H 0.597 1.2246 0.0752 0.055 Uiso 1 calc . .
C16 C 0.59490(11) 1.16272(12) 0.20030(7) 0.0345(4) Uani 1 d . .
H16A H 0.6538 1.1914 0.1958 0.052 Uiso 1 calc . .
H16B H 0.6026 1.0979 0.1999 0.052 Uiso 1 calc . .
H16C H 0.5761 1.181 0.2347 0.052 Uiso 1 calc . .
C17 C 0.39908(10) 1.06171(10) 0.17900(6) 0.0248(3) Uani 1 d . .
C18 C 0.38643(11) 1.06590(12) 0.23378(6) 0.0297(3) Uani 1 d . .
C19 C 0.38108(13) 0.98714(13) 0.26222(7) 0.0389(4) Uani 1 d . .
H19 H 0.3715 0.9897 0.2988 0.047 Uiso 1 calc . .
C20 C 0.38941(14) 0.90527(13) 0.23843(8) 0.0450(5) Uani 1 d . .
H20 H 0.3852 0.8521 0.2584 0.054 Uiso 1 calc . .
C21 C 0.40391(13) 0.90120(12) 0.18530(9) 0.0413(4) Uani 1 d . .
H21 H 0.4105 0.8447 0.1692 0.05 Uiso 1 calc . .
C22 C 0.40913(11) 0.97820(11) 0.15471(7) 0.0307(3) Uani 1 d . .
C23 C 0.37756(12) 1.15445(13) 0.26204(7) 0.0343(4) Uani 1 d . .
H23 H 0.3975 1.2023 0.2384 0.041 Uiso 1 calc . .
C24 C 0.27674(15) 1.17294(17) 0.26924(9) 0.0512(5) Uani 1 d . .
H24A H 0.2385 1.1747 0.234 0.077 Uiso 1 calc . .
H24B H 0.2728 1.2303 0.2873 0.077 Uiso 1 calc . .
H24C H 0.2543 1.1256 0.291 0.077 Uiso 1 calc . .
C25 C 0.43983(16) 1.16036(16) 0.31628(8) 0.0487(5) Uani 1 d . .
H25A H 0.4187 1.1174 0.3413 0.073 Uiso 1 calc . .
H25B H 0.4367 1.2206 0.3309 0.073 Uiso 1 calc . .
H25C H 0.5039 1.1468 0.3113 0.073 Uiso 1 calc . .
C26 C 0.42887(12) 0.97029(12) 0.09706(8) 0.0365(4) Uani 1 d . .
H26 H 0.424 1.0312 0.0809 0.044 Uiso 1 calc . .
C27 C 0.35947(17) 0.91025(16) 0.06253(9) 0.0546(6) Uani 1 d . .
H27A H 0.3658 0.849 0.076 0.082 Uiso 1 calc . .
H27B H 0.3718 0.9119 0.0252 0.082 Uiso 1 calc . .
H27C H 0.2963 0.9314 0.0643 0.082 Uiso 1 calc . .
C28 C 0.52775(16) 0.93706(16) 0.09567(11) 0.0571(6) Uani 1 d . .
H28A H 0.5714 0.9748 0.1188 0.086 Uiso 1 calc . .
H28B H 0.5421 0.9396 0.0587 0.086 Uiso 1 calc . .
H28C H 0.5332 0.8755 0.1086 0.086 Uiso 1 calc . .
C29 C -0.02406(12) 0.79562(12) 0.13236(7) 0.0320(3) Uani 1 d . .
C30 C -0.08970(12) 0.83938(13) 0.15898(7) 0.0346(4) Uani 1 d . .
H30 H -0.1293 0.8011 0.1755 0.042 Uiso 1 calc . .
C31 C -0.10618(12) 0.93029(13) 0.16504(7) 0.0334(4) Uani 1 d . .
C32 C -0.03003(13) 0.69562(13) 0.12925(8) 0.0393(4) Uani 1 d . .
H32A H -0.0318 0.6767 0.0918 0.059 Uiso 1 calc . .
H32B H -0.0865 0.6756 0.1429 0.059 Uiso 1 calc . .
H32C H 0.0243 0.6695 0.151 0.059 Uiso 1 calc . .
C33 C -0.18741(14) 0.95436(15) 0.19394(8) 0.0452(5) Uani 1 d . .
H33A H -0.1697 1.0034 0.219 0.068 Uiso 1 calc . .
H33B H -0.2051 0.9025 0.2139 0.068 Uiso 1 calc . .
H33C H -0.24 0.9727 0.1676 0.068 Uiso 1 calc . .
C34 C 0.10474(12) 0.78334(11) 0.08329(7) 0.0310(3) Uani 1 d . .
C35 C 0.18569(12) 0.74956(12) 0.11301(7) 0.0354(4) Uani 1 d . .
C36 C 0.24643(12) 0.70120(13) 0.08592(8) 0.0382(4) Uani 1 d . .
H36 H 0.3017 0.6783 0.1057 0.046 Uiso 1 calc . .
C37 C 0.22890(13) 0.68533(12) 0.03107(8) 0.0381(4) Uani 1 d . .
C38 C 0.14701(14) 0.71770(13) 0.00335(8) 0.0404(4) Uani 1 d . .
H38 H 0.1329 0.7055 -0.034 0.049 Uiso 1 calc . .
C39 C 0.08463(13) 0.76759(13) 0.02836(7) 0.0365(4) Uani 1 d . .
C40 C 0.20624(15) 0.76467(18) 0.17269(8) 0.0526(5) Uani 1 d . .
H40A H 0.2088 0.8288 0.1801 0.079 Uiso 1 calc . .
H40B H 0.266 0.7376 0.1864 0.079 Uiso 1 calc . .
H40C H 0.1573 0.7375 0.1905 0.079 Uiso 1 calc . .
C41 C 0.29710(16) 0.63453(15) 0.00258(10) 0.0518(5) Uani 1 d . .
H41A H 0.2898 0.5705 0.0084 0.078 Uiso 1 calc . .
H41B H 0.3604 0.6526 0.0168 0.078 Uiso 1 calc . .
H41C H 0.2854 0.6474 -0.036 0.078 Uiso 1 calc . .
C42 C -0.00365(16) 0.80173(18) -0.00361(8) 0.0556(6) Uani 1 d . .
H42A H -0.0568 0.7697 0.0072 0.083 Uiso 1 calc . .
H42B H -0.0014 0.7922 -0.042 0.083 Uiso 1 calc . .
H42C H -0.0101 0.8655 0.0033 0.083 Uiso 1 calc . .
C43 C -0.08379(12) 1.08598(12) 0.15441(7) 0.0327(4) Uani 1 d . .
C44 C -0.15281(12) 1.12556(14) 0.11837(8) 0.0391(4) Uani 1 d . .
C45 C -0.18005(15) 1.21188(15) 0.12977(10) 0.0495(5) Uani 1 d . .
H45 H -0.228 1.2397 0.106 0.059 Uiso 1 calc . .
C46 C -0.13923(17) 1.25829(15) 0.17473(10) 0.0544(6) Uani 1 d . .
C47 C -0.06873(16) 1.21808(15) 0.20836(9) 0.0517(5) Uani 1 d . .
H47 H -0.0393 1.2499 0.2387 0.062 Uiso 1 calc . .
C48 C -0.03948(13) 1.13214(14) 0.19915(8) 0.0410(4) Uani 1 d . .
C49 C -0.19752(15) 1.07671(17) 0.06915(9) 0.0528(5) Uani 1 d . .
H49A H -0.1495 1.0561 0.0482 0.079 Uiso 1 calc . .
H49B H -0.2401 1.1168 0.0471 0.079 Uiso 1 calc . .
H49C H -0.232 1.0254 0.0801 0.079 Uiso 1 calc . .
C50 C -0.1710(2) 1.35201(18) 0.18526(15) 0.0829(10) Uani 1 d . .
H50A H -0.1464 1.3696 0.222 0.124 Uiso 1 calc . .
H50B H -0.2389 1.3538 0.1808 0.124 Uiso 1 calc . .
H50C H -0.1483 1.3932 0.1597 0.124 Uiso 1 calc . .
C51 C 0.03730(16) 1.08908(19) 0.23615(8) 0.0573(6) Uani 1 d . .
H51A H 0.0633 1.1321 0.2635 0.086 Uiso 1 calc . .
H51B H 0.0859 1.0693 0.2154 0.086 Uiso 1 calc . .
H51C H 0.0129 1.0377 0.2537 0.086 Uiso 1 calc . .
O1C O 0.19064(7) 1.12333(8) 0.13226(4) 0.0270(2) Uani 1 d . .
O2C O 0.23740(8) 1.11857(8) 0.05404(4) 0.0281(2) Uani 1 d . .
O3C O 0.12228(8) 1.02709(8) 0.06916(5) 0.0320(2) Uani 1 d . .
C1C C 0.18006(10) 1.08724(10) 0.08461(6) 0.0256(3) Uani 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
Al Al 0.213 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 5 14 0.0664
8 3 6 0.129
1 -5 -14 0.0541
0 -1 16 0.062
1 7 -11 0.0422
0 4 -15 0.0437
-1 -7 11 0.0422
-2 -8 8 0.0495
2 9 -5 0.0608
0 -4 15 0.0532
0 -9 -5 0.0578
3 -6 12 0.0723
3 -2 14 0.0779
-2 8 -7 0.076
-2 9 -2 0.0727
-9 4 4 0.1253
-3 6 13 0.0802
7 -5 -9 0.1193
-9 -3 -1 0.1521
-8 0 9 0.1212
-3 4 15 0.0722
-5 -8 2 0.1105
-5 -6 11 0.0772
-2 0 16 0.0585
0 -8 10 0.0344
0 8 -10 0.0441
5 8 -7 0.0806
4 9 1 0.0947
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
O3C Zn N4 134.54(6) . . ?
O3C Zn N3 121.04(6) . . ?
N4 Zn N3 103.44(6) . . ?
O1 Si1 N1 107.87(6) . . ?
O1 Si1 C13 108.87(9) . . ?
N1 Si1 C13 111.09(8) . . ?
O1 Si1 C14 106.85(8) . . ?
N1 Si1 C14 114.08(8) . . ?
C13 Si1 C14 107.90(11) . . ?
O1 Si2 N2 106.31(6) . . ?
O1 Si2 C16 110.30(7) . . ?
N2 Si2 C16 111.23(7) . . ?
O1 Si2 C15 106.22(8) . . ?
N2 Si2 C15 113.93(7) . . ?
C16 Si2 C15 108.69(8) . . ?
N1 Al N2 110.10(6) . . ?
N1 Al O2C 116.34(6) . . ?
N2 Al O2C 117.87(6) . . ?
N1 Al O1C 125.79(6) . . ?
N2 Al O1C 111.31(6) . . ?
O2C Al O1C 70.97(5) . . ?
N1 Al C1C 131.06(6) . . ?
N2 Al C1C 118.76(6) . . ?
O2C Al C1C 35.45(5) . . ?
O1C Al C1C 35.61(5) . . ?
Si1 O1 Si2 134.71(7) . . ?
C1 N1 Si1 117.12(10) . . ?
C1 N1 Al 122.52(10) . . ?
Si1 N1 Al 120.09(7) . . ?
C17 N2 Si2 120.42(10) . . ?
C17 N2 Al 118.85(10) . . ?
Si2 N2 Al 120.69(7) . . ?
C29 N3 C34 118.97(15) . . ?
C29 N3 Zn 118.19(12) . . ?
C34 N3 Zn 122.70(11) . . ?
C31 N4 C43 118.23(14) . . ?
C31 N4 Zn 118.55(12) . . ?
C43 N4 Zn 123.20(11) . . ?
C6 C1 C2 119.35(14) . . ?
C6 C1 N1 120.45(14) . . ?
C2 C1 N1 120.17(14) . . ?
C3 C2 C1 119.28(15) . . ?
C3 C2 C7 118.92(15) . . ?
C1 C2 C7 121.79(14) . . ?
C4 C3 C2 121.02(17) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 119.64(16) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.59(17) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.02(16) . . ?
C5 C6 C10 117.91(15) . . ?
C1 C6 C10 123.05(15) . . ?
C8 C7 C2 112.49(17) . . ?
C8 C7 C9 110.9(2) . . ?
C2 C7 C9 110.51(17) . . ?
C8 C7 H7 107.6 . . ?
C2 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 112.02(18) . . ?
C6 C10 C12 111.21(15) . . ?
C11 C10 C12 110.75(17) . . ?
C6 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
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 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.68(15) . . ?
C22 C17 N2 120.67(14) . . ?
C18 C17 N2 119.64(14) . . ?
C19 C18 C17 119.08(17) . . ?
C19 C18 C23 119.35(15) . . ?
C17 C18 C23 121.57(15) . . ?
C20 C19 C18 121.44(17) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 119.49(17) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 121.48(18) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C17 118.79(16) . . ?
C21 C22 C26 119.44(16) . . ?
C17 C22 C26 121.73(15) . . ?
C18 C23 C24 110.99(16) . . ?
C18 C23 C25 112.82(16) . . ?
C24 C23 C25 110.18(16) . . ?
C18 C23 H23 107.5 . . ?
C24 C23 H23 107.5 . . ?
C25 C23 H23 107.5 . . ?
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 . . ?
C22 C26 C28 110.44(17) . . ?
C22 C26 C27 112.91(16) . . ?
C28 C26 C27 110.19(17) . . ?
C22 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
C27 C26 H26 107.7 . . ?
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 . . ?
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 . . ?
N3 C29 C30 124.66(17) . . ?
N3 C29 C32 118.35(16) . . ?
C30 C29 C32 116.99(16) . . ?
C31 C30 C29 130.38(16) . . ?
C31 C30 H30 114.8 . . ?
C29 C30 H30 114.8 . . ?
N4 C31 C30 124.64(16) . . ?
N4 C31 C33 119.09(17) . . ?
C30 C31 C33 116.26(16) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 120.94(17) . . ?
C39 C34 N3 119.55(16) . . ?
C35 C34 N3 119.50(16) . . ?
C36 C35 C34 118.24(17) . . ?
C36 C35 C40 120.84(18) . . ?
C34 C35 C40 120.93(17) . . ?
C37 C36 C35 122.18(17) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C38 C37 C36 117.89(17) . . ?
C38 C37 C41 121.13(19) . . ?
C36 C37 C41 120.98(19) . . ?
C37 C38 C39 122.19(18) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C34 C39 C38 118.53(17) . . ?
C34 C39 C42 121.20(17) . . ?
C38 C39 C42 120.26(17) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 121.54(18) . . ?
C44 C43 N4 120.13(16) . . ?
C48 C43 N4 118.34(17) . . ?
C43 C44 C45 117.63(19) . . ?
C43 C44 C49 121.22(18) . . ?
C45 C44 C49 121.1(2) . . ?
C46 C45 C44 122.0(2) . . ?
C46 C45 H45 119 . . ?
C44 C45 H45 119 . . ?
C47 C46 C45 118.6(2) . . ?
C47 C46 C50 121.3(3) . . ?
C45 C46 C50 120.0(3) . . ?
C46 C47 C48 121.7(2) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C47 C48 C43 118.4(2) . . ?
C47 C48 C51 121.2(2) . . ?
C43 C48 C51 120.42(19) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C1C O1C Al 87.45(9) . . ?
C1C O2C Al 88.47(9) . . ?
C1C O3C Zn 128.24(11) . . ?
O3C C1C O2C 122.34(14) . . ?
O3C C1C O1C 124.82(14) . . ?
O2C C1C O1C 112.82(14) . . ?
O3C C1C Al 174.54(12) . . ?
O2C C1C Al 56.08(8) . . ?
O1C C1C Al 56.94(8) . . ?
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
Zn O3C 1.8796(12) . ?
Zn N4 1.9039(14) . ?
Zn N3 1.9193(15) . ?
Si1 O1 1.6372(12) . ?
Si1 N1 1.7467(13) . ?
Si1 C13 1.850(2) . ?
Si1 C14 1.8675(19) . ?
Si2 O1 1.6406(12) . ?
Si2 N2 1.7276(13) . ?
Si2 C16 1.8601(17) . ?
Si2 C15 1.8687(17) . ?
Al N1 1.8067(14) . ?
Al N2 1.8102(13) . ?
Al O2C 1.8567(12) . ?
Al O1C 1.8763(11) . ?
Al C1C 2.2366(16) . ?
N1 C1 1.4451(19) . ?
N2 C17 1.438(2) . ?
N3 C29 1.333(2) . ?
N3 C34 1.438(2) . ?
N4 C31 1.337(2) . ?
N4 C43 1.437(2) . ?
C1 C6 1.411(2) . ?
C1 C2 1.412(2) . ?
C2 C3 1.400(2) . ?
C2 C7 1.519(2) . ?
C3 C4 1.377(3) . ?
C3 H3 0.95 . ?
C4 C5 1.377(3) . ?
C4 H4 0.95 . ?
C5 C6 1.394(2) . ?
C5 H5 0.95 . ?
C6 C10 1.523(2) . ?
C7 C8 1.504(3) . ?
C7 C9 1.520(3) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.525(3) . ?
C10 C12 1.528(3) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C22 1.411(2) . ?
C17 C18 1.414(2) . ?
C18 C19 1.390(2) . ?
C18 C23 1.521(2) . ?
C19 C20 1.380(3) . ?
C19 H19 0.95 . ?
C20 C21 1.381(3) . ?
C20 H20 0.95 . ?
C21 C22 1.396(3) . ?
C21 H21 0.95 . ?
C22 C26 1.519(2) . ?
C23 C24 1.529(3) . ?
C23 C25 1.532(2) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C28 1.529(3) . ?
C26 C27 1.532(3) . ?
C26 H26 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.403(3) . ?
C29 C32 1.506(3) . ?
C30 C31 1.398(3) . ?
C30 H30 0.95 . ?
C31 C33 1.514(2) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 C39 1.391(2) . ?
C34 C35 1.401(2) . ?
C35 C36 1.392(3) . ?
C35 C40 1.505(3) . ?
C36 C37 1.387(3) . ?
C36 H36 0.95 . ?
C37 C38 1.384(3) . ?
C37 C41 1.509(3) . ?
C38 C39 1.392(3) . ?
C38 H38 0.95 . ?
C39 C42 1.509(3) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 C44 1.390(3) . ?
C43 C48 1.400(3) . ?
C44 C45 1.397(3) . ?
C44 C49 1.507(3) . ?
C45 C46 1.389(4) . ?
C45 H45 0.95 . ?
C46 C47 1.377(4) . ?
C46 C50 1.516(3) . ?
C47 C48 1.389(3) . ?
C47 H47 0.95 . ?
C48 C51 1.499(3) . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
O1C C1C 1.3037(19) . ?
O2C C1C 1.2976(19) . ?
O3C C1C 1.259(2) . ?
