#------------------------------------------------------------------------------
#$Date: 2022-08-24 00:51:26 +0300 (Wed, 24 Aug 2022) $
#$Revision: 277358 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/05/7130597.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_7130597
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         'C74 H124 Al2 Mg N4 O12 Si4, C4 H8 O'
_chemical_formula_sum            'C78 H132 Al2 Mg N4 O13 Si4'
_chemical_formula_weight         1524.5
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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             2021-09-28T15:21:26-00:00
_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                115.826(4)
_cell_angle_beta                 93.517(3)
_cell_angle_gamma                114.756(4)
_cell_formula_units_Z            2
_cell_length_a                   16.8558(7)
_cell_length_b                   17.0958(8)
_cell_length_c                   19.1000(6)
_cell_measurement_reflns_used    12196
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.239
_cell_measurement_theta_min      4.594
_cell_measurement_wavelength     1.54184
_cell_volume                     4294.2(4)
_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      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_measured_fraction_theta_full 0.9779
_diffrn_measured_fraction_theta_max 0.9908
_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      0.0404674
_diffrn_orient_matrix_UB_12      0.1090149
_diffrn_orient_matrix_UB_13      0.0697109
_diffrn_orient_matrix_UB_21      -0.0586214
_diffrn_orient_matrix_UB_22      0.0168539
_diffrn_orient_matrix_UB_23      -0.0510051
_diffrn_orient_matrix_UB_31      -0.0777454
_diffrn_orient_matrix_UB_32      -0.0334911
_diffrn_orient_matrix_UB_33      0.0367723
_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  0.0551
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62418
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        74.0807
_diffrn_reflns_theta_max         73.3746
_diffrn_reflns_theta_min         3.6353
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.731
_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    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.084
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     963
_refine_ls_number_reflns         17097
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1123P)²+5.8849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2096
_refine_ls_wR_factor_ref         0.2228
_reflns_number_gt                13500
_reflns_number_total             17097
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04028j2.cif
_cod_data_source_block           Compound-3
_cod_original_cell_volume        4294.2(3)
_cod_database_code               7130597
loop_
_symmetry_equiv_pos_as_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si -0.41749(7) 0.90078(7) 0.47467(6) 0.0303(2) Uani 1 d . .
Si2 Si -0.39292(7) 0.93768(7) 0.33049(6) 0.0320(2) Uani 1 d . .
Si3 Si 0.10138(6) 0.25928(8) 0.16763(5) 0.0317(2) Uani 1 d . .
Si4 Si -0.07305(6) 0.10116(7) 0.01846(6) 0.0300(2) Uani 1 d . .
Al1 Al -0.34239(6) 0.79210(7) 0.34517(6) 0.0260(2) Uani 1 d . .
Al2 Al -0.05596(6) 0.30005(7) 0.14641(6) 0.0257(2) Uani 1 d . .
Mg Mg -0.19384(8) 0.55088(9) 0.24226(8) 0.0327(3) Uani 1 d . .
O1 O -0.43484(18) 0.9228(2) 0.40148(15) 0.0352(5) Uani 1 d . .
O2 O 0.01906(17) 0.1529(2) 0.09225(16) 0.0378(6) Uani 1 d . .
O3 O -0.16296(18) 0.5950(2) 0.15597(17) 0.0395(6) Uani 1 d . .
O4 O -0.06355(19) 0.6650(2) 0.32554(17) 0.0417(6) Uani 1 d . .
O5 O -0.2298(2) 0.5126(2) 0.33131(19) 0.0447(7) Uani 1 d . .
O6 O -0.32123(18) 0.4283(2) 0.15804(18) 0.0425(6) Uani 1 d . .
N1 N -0.37383(19) 0.8203(2) 0.43889(17) 0.0274(5) Uani 1 d . .
N2 N -0.36233(19) 0.8464(2) 0.28765(16) 0.0275(5) Uani 1 d . .
N3 N 0.05274(18) 0.3338(2) 0.20657(16) 0.0278(5) Uani 1 d . .
N4 N -0.12025(18) 0.1779(2) 0.05448(16) 0.0262(5) Uani 1 d . .
C1 C -0.3610(2) 0.7727(3) 0.4816(2) 0.0290(6) Uani 1 d . .
C2 C -0.4322(3) 0.6787(3) 0.4640(2) 0.0339(7) Uani 1 d . .
C3 C -0.4182(3) 0.6346(3) 0.5069(3) 0.0446(9) Uani 1 d . .
H3 H -0.4662 0.572 0.4958 0.054 Uiso 1 calc . .
C4 C -0.3358(3) 0.6804(3) 0.5652(3) 0.0485(10) Uani 1 d . .
H4 H -0.3281 0.6499 0.5945 0.058 Uiso 1 calc . .
C5 C -0.2657(3) 0.7696(3) 0.5803(2) 0.0415(9) Uani 1 d . .
H5 H -0.2087 0.7994 0.6189 0.05 Uiso 1 calc . .
C6 C -0.2760(2) 0.8184(3) 0.5401(2) 0.0327(7) Uani 1 d . .
C7 C -0.5245(2) 0.6185(3) 0.3986(2) 0.0359(7) Uani 1 d . .
H7 H -0.5274 0.6607 0.3763 0.043 Uiso 1 calc . .
C8 C -0.5332(3) 0.5234(3) 0.3285(3) 0.0426(8) Uani 1 d . .
H8C H -0.5908 0.4883 0.2856 0.064 Uiso 1 calc . .
H8B H -0.5326 0.4797 0.3485 0.064 Uiso 1 calc . .
H8A H -0.4817 0.5412 0.3063 0.064 Uiso 1 calc . .
C9 C -0.6050(3) 0.5915(3) 0.4331(3) 0.0474(9) Uani 1 d . .
H9C H -0.6071 0.5448 0.4506 0.071 Uiso 1 calc . .
H9B H -0.6622 0.5601 0.391 0.071 Uiso 1 calc . .
H9A H -0.5974 0.6523 0.4799 0.071 Uiso 1 calc . .
C10 C -0.1938(2) 0.9163(3) 0.5610(2) 0.0365(8) Uani 1 d . .
H10 H -0.2118 0.9432 0.5295 0.044 Uiso 1 calc . .
C11 C -0.1143(3) 0.9011(4) 0.5369(3) 0.0490(10) Uani 1 d . .
H11C H -0.1351 0.8497 0.4792 0.074 Uiso 1 calc . .
H11B H -0.0925 0.8795 0.5701 0.074 Uiso 1 calc . .
H11A H -0.0643 0.9641 0.546 0.074 Uiso 1 calc . .
C12 C -0.1625(3) 0.9939(3) 0.6522(2) 0.0441(9) Uani 1 d . .
H12C H -0.1384 0.9723 0.6839 0.066 Uiso 1 calc . .
H12B H -0.2147 1.0002 0.6682 0.066 Uiso 1 calc . .
H12A H -0.1146 1.0588 0.6626 0.066 Uiso 1 calc . .
C13 C -0.3392(3) 1.0232(3) 0.5685(2) 0.0456(9) Uani 1 d . .
H13C H -0.3662 1.0668 0.581 0.068 Uiso 1 calc . .
H13B H -0.2801 1.0548 0.5597 0.068 Uiso 1 calc . .
H13A H -0.3302 1.0126 0.6141 0.068 Uiso 1 calc . .
C14 C -0.5278(3) 0.8482(3) 0.4961(3) 0.0456(9) Uani 1 d . .
H14C H -0.5747 0.7897 0.4455 0.068 Uiso 1 calc . .
H14B H -0.5467 0.8989 0.5182 0.068 Uiso 1 calc . .
H14A H -0.5203 0.8281 0.5358 0.068 Uiso 1 calc . .
C15 C -0.2943(4) 1.0683(3) 0.3815(3) 0.0548(11) Uani 1 d . .
H15C H -0.2449 1.0748 0.4174 0.082 Uiso 1 calc . .
H15B H -0.3141 1.1154 0.4138 0.082 Uiso 1 calc . .
H15A H -0.272 1.0831 0.3402 0.082 Uiso 1 calc . .
C16 C -0.4814(4) 0.9260(4) 0.2579(3) 0.0596(14) Uani 1 d . .
H16C H -0.4958 0.9796 0.2864 0.089 Uiso 1 calc . .
H16B H -0.5369 0.861 0.2357 0.089 Uiso 1 calc . .
H16A H -0.4584 0.9314 0.2134 0.089 Uiso 1 calc . .
C17 C -0.3514(2) 0.8092(3) 0.2072(2) 0.0297(7) Uani 1 d . .
C18 C -0.4272(2) 0.7243(3) 0.1396(2) 0.0317(7) Uani 1 d . .
C19 C -0.4151(3) 0.6875(3) 0.0626(2) 0.0371(8) Uani 1 d . .
H19 H -0.466 0.6314 0.0173 0.044 Uiso 1 calc . .
C20 C -0.3316(3) 0.7298(3) 0.0498(2) 0.0387(8) Uani 1 d . .
H20 H -0.3249 0.7032 -0.0032 0.046 Uiso 1 calc . .
C21 C -0.2584(2) 0.8110(3) 0.1156(2) 0.0347(7) Uani 1 d . .
H21 H -0.2007 0.8401 0.1072 0.042 Uiso 1 calc . .
C22 C -0.2660(2) 0.8521(3) 0.1941(2) 0.0319(7) Uani 1 d . .
C23 C -0.5215(2) 0.6698(3) 0.1470(2) 0.0347(7) Uani 1 d . .
H23 H -0.5198 0.7065 0.2051 0.042 Uiso 1 calc . .
C24 C -0.5458(3) 0.5628(3) 0.1243(3) 0.0443(9) Uani 1 d . .
H24C H -0.4991 0.5652 0.1596 0.066 Uiso 1 calc . .
H24B H -0.5483 0.5253 0.0673 0.066 Uiso 1 calc . .
H24A H -0.6055 0.5296 0.1314 0.066 Uiso 1 calc . .
C25 C -0.5953(3) 0.6674(3) 0.0933(2) 0.0438(9) Uani 1 d . .
H25C H -0.604 0.6238 0.0358 0.066 Uiso 1 calc . .
H25B H -0.5759 0.7353 0.1041 0.066 Uiso 1 calc . .
H25A H -0.653 0.6417 0.1059 0.066 Uiso 1 calc . .
C26 C -0.1801(3) 0.9419(3) 0.2628(2) 0.0401(8) Uani 1 d . .
H26 H -0.1959 0.9612 0.3152 0.048 Uiso 1 calc . .
C27 C -0.1454(3) 1.0315(3) 0.2497(3) 0.0519(10) Uani 1 d . .
H27C H -0.1927 1.0504 0.2488 0.078 Uiso 1 calc . .
H27B H -0.1312 1.0134 0.1978 0.078 Uiso 1 calc . .
H27A H -0.09 1.0881 0.2943 0.078 Uiso 1 calc . .
C28 C -0.1038(3) 0.9162(4) 0.2698(3) 0.0495(10) Uani 1 d . .
H28C H -0.0848 0.9011 0.2202 0.074 Uiso 1 calc . .
H28B H -0.1267 0.8577 0.2766 0.074 Uiso 1 calc . .
H28A H -0.0513 0.9733 0.317 0.074 Uiso 1 calc . .
C29 C 0.0940(2) 0.4234(3) 0.2853(2) 0.0281(6) Uani 1 d . .
C30 C 0.1507(2) 0.5182(3) 0.2954(2) 0.0321(7) Uani 1 d . .
C31 C 0.1867(2) 0.6035(3) 0.3725(2) 0.0349(7) Uani 1 d . .
H31 H 0.2255 0.6669 0.3786 0.042 Uiso 1 calc . .
C32 C 0.1674(3) 0.5984(3) 0.4403(2) 0.0375(8) Uani 1 d . .
H32 H 0.193 0.6573 0.4926 0.045 Uiso 1 calc . .
C33 C 0.1098(3) 0.5053(3) 0.4303(2) 0.0369(8) Uani 1 d . .
H33 H 0.0949 0.5014 0.4763 0.044 Uiso 1 calc . .
C34 C 0.0733(2) 0.4175(3) 0.3550(2) 0.0314(7) Uani 1 d . .
C35 C 0.1765(3) 0.5335(3) 0.2257(2) 0.0396(8) Uani 1 d . .
H35 H 0.1452 0.4668 0.1743 0.048 Uiso 1 calc . .
C36 C 0.1470(3) 0.6017(4) 0.2148(3) 0.0518(11) Uani 1 d . .
H36C H 0.1792 0.6684 0.2638 0.078 Uiso 1 calc . .
H36B H 0.0809 0.5737 0.2058 0.078 Uiso 1 calc . .
H36A H 0.1622 0.6069 0.1677 0.078 Uiso 1 calc . .
C37 C 0.2801(3) 0.5792(4) 0.2392(3) 0.0543(11) Uani 1 d . .
H37C H 0.3016 0.5408 0.2525 0.081 Uiso 1 calc . .
H37B H 0.3113 0.6488 0.2843 0.081 Uiso 1 calc . .
H37A H 0.2936 0.5772 0.1895 0.081 Uiso 1 calc . .
C38 C 0.0116(3) 0.3196(3) 0.3509(2) 0.0353(7) Uani 1 d . .
H38 H -0.004 0.2635 0.2947 0.042 Uiso 1 calc . .
C39 C -0.0777(3) 0.3144(3) 0.3674(3) 0.0452(9) Uani 1 d . .
H39C H -0.1104 0.3188 0.3262 0.068 Uiso 1 calc . .
H39B H -0.0639 0.3701 0.4216 0.068 Uiso 1 calc . .
H39A H -0.116 0.2509 0.3648 0.068 Uiso 1 calc . .
C40 C 0.0601(3) 0.3054(3) 0.4114(2) 0.0456(9) Uani 1 d . .
H40C H 0.076 0.3597 0.4671 0.068 Uiso 1 calc . .
H40B H 0.116 0.3062 0.3993 0.068 Uiso 1 calc . .
H40A H 0.0193 0.2411 0.4066 0.068 Uiso 1 calc . .
C41 C 0.1477(4) 0.2348(5) 0.2415(3) 0.0660(16) Uani 1 d . .
H41C H 0.1813 0.2 0.2178 0.099 Uiso 1 calc . .
H41B H 0.0972 0.1931 0.2542 0.099 Uiso 1 calc . .
H41A H 0.1891 0.2984 0.2915 0.099 Uiso 1 calc . .
C42 C 0.1944(3) 0.3090(4) 0.1253(3) 0.0621(14) Uani 1 d . .
H42C H 0.1715 0.3214 0.085 0.093 Uiso 1 calc . .
H42B H 0.2145 0.26 0.0991 0.093 Uiso 1 calc . .
H42A H 0.2461 0.3717 0.1695 0.093 Uiso 1 calc . .
C43 C -0.1480(3) -0.0283(3) -0.0047(3) 0.0437(9) Uani 1 d . .
H43C H -0.1593 -0.0273 0.0454 0.066 Uiso 1 calc . .
H43B H -0.1182 -0.0682 -0.027 0.066 Uiso 1 calc . .
H43A H -0.2064 -0.0581 -0.0447 0.066 Uiso 1 calc . .
C44 C -0.0381(3) 0.0906(4) -0.0741(3) 0.0466(9) Uani 1 d . .
H44C H -0.0037 0.0547 -0.0853 0.07 Uiso 1 calc . .
H44B H 0.0005 0.1577 -0.0653 0.07 Uiso 1 calc . .
H44A H -0.0927 0.0539 -0.1206 0.07 Uiso 1 calc . .
C45 C -0.2118(2) 0.1465(3) 0.0126(2) 0.0300(7) Uani 1 d . .
C46 C -0.2265(2) 0.1707(3) -0.0474(2) 0.0338(7) Uani 1 d . .
C47 C -0.3163(3) 0.1384(3) -0.0868(2) 0.0436(9) Uani 1 d . .
H47 H -0.3264 0.1547 -0.1268 0.052 Uiso 1 calc . .
C48 C -0.3903(3) 0.0837(4) -0.0693(3) 0.0513(11) Uani 1 d . .
H48 H -0.4507 0.0609 -0.098 0.062 Uiso 1 calc . .
C49 C -0.3754(3) 0.0624(4) -0.0093(3) 0.0491(10) Uani 1 d . .
H49 H -0.4263 0.0256 0.0035 0.059 Uiso 1 calc . .
C50 C -0.2874(2) 0.0937(3) 0.0330(2) 0.0354(7) Uani 1 d . .
C51 C -0.1499(3) 0.2314(3) -0.0706(2) 0.0382(8) Uani 1 d . .
H51 H -0.0906 0.2468 -0.039 0.046 Uiso 1 calc . .
C52 C -0.1466(4) 0.3308(4) -0.0485(3) 0.0551(11) Uani 1 d . .
H52C H -0.1391 0.368 0.0098 0.083 Uiso 1 calc . .
H52B H -0.2037 0.3172 -0.08 0.083 Uiso 1 calc . .
H52A H -0.0949 0.3707 -0.0614 0.083 Uiso 1 calc . .
C53 C -0.1607(3) 0.1731(4) -0.1621(2) 0.0476(9) Uani 1 d . .
H53C H -0.2163 0.1617 -0.194 0.071 Uiso 1 calc . .
H53B H -0.1653 0.1086 -0.1763 0.071 Uiso 1 calc . .
H53A H -0.1074 0.2118 -0.1742 0.071 Uiso 1 calc . .
C54 C -0.2795(2) 0.0704(3) 0.1007(2) 0.0360(8) Uani 1 d . .
H54 H -0.2144 0.0894 0.121 0.043 Uiso 1 calc . .
C55 C -0.3398(3) -0.0410(3) 0.0703(3) 0.0459(9) Uani 1 d . .
H55C H -0.3269 -0.0805 0.022 0.069 Uiso 1 calc . .
H55B H -0.4044 -0.0593 0.0563 0.069 Uiso 1 calc . .
H55A H -0.3268 -0.0546 0.1133 0.069 Uiso 1 calc . .
C56 C -0.3051(3) 0.1321(3) 0.1719(2) 0.0420(8) Uani 1 d . .
H56C H -0.3686 0.115 0.153 0.063 Uiso 1 calc . .
H56B H -0.2645 0.2035 0.1929 0.063 Uiso 1 calc . .
H56A H -0.2986 0.1173 0.2154 0.063 Uiso 1 calc . .
C57 C -0.0878(3) 0.6009(4) 0.1224(3) 0.0544(11) Uani 1 d . .
H57B H -0.0743 0.5478 0.1169 0.065 Uiso 1 calc . .
H57A H -0.0321 0.6668 0.1577 0.065 Uiso 1 calc . .
C58 C -0.1190(5) 0.5868(6) 0.0402(4) 0.0804(19) Uani 1 d . .
H58B H -0.0664 0.6248 0.0261 0.097 Uiso 1 calc . .
H58A H -0.1497 0.5152 -0.0025 0.097 Uiso 1 calc . .
C59 C -0.1834(4) 0.6252(5) 0.0481(4) 0.0711(15) Uani 1 d . .
H59B H -0.2323 0.587 -0.004 0.085 Uiso 1 calc . .
H59A H -0.1512 0.6968 0.0643 0.085 Uiso 1 calc . .
C60 C -0.2224(3) 0.6118(4) 0.1127(3) 0.0551(11) Uani 1 d . .
H60B H -0.2248 0.6722 0.1507 0.066 Uiso 1 calc . .
H60A H -0.2853 0.5538 0.0879 0.066 Uiso 1 calc . .
C61 C -0.0252(3) 0.7706(3) 0.3555(3) 0.0552(11) Uani 1 d . .
H61B H -0.0735 0.7895 0.3611 0.066 Uiso 1 calc . .
H61A H 0.0056 0.7888 0.3181 0.066 Uiso 1 calc . .
C62 C 0.0434(4) 0.8222(4) 0.4381(3) 0.0635(13) Uani 1 d . .
H62B H 0.0928 0.889 0.4521 0.076 Uiso 1 calc . .
H62A H 0.0131 0.8296 0.4816 0.076 Uiso 1 calc . .
C63 C 0.0795(4) 0.7522(4) 0.4258(4) 0.0674(15) Uani 1 d . .
H63B H 0.1021 0.7584 0.478 0.081 Uiso 1 calc . .
H63A H 0.1298 0.7654 0.4008 0.081 Uiso 1 calc . .
C64 C -0.0030(3) 0.6494(4) 0.3685(3) 0.0534(11) Uani 1 d . .
H64B H 0.016 0.6046 0.3295 0.064 Uiso 1 calc . .
H64A H -0.034 0.6188 0.3996 0.064 Uiso 1 calc . .
C67 C -0.3120(5) 0.4757(5) 0.4185(4) 0.0708(16) Uani 1 d . .
H67B H -0.2783 0.5118 0.477 0.085 Uiso 1 calc A 1
H67A H -0.3784 0.4479 0.412 0.085 Uiso 1 calc A 1
C68 C -0.2795(5) 0.5446(5) 0.3831(4) 0.0760(19) Uani 1 d . .
H68B H -0.3324 0.5394 0.3521 0.091 Uiso 1 calc . .
H68A H -0.2399 0.6151 0.4273 0.091 Uiso 1 calc . .
C69 C -0.3405(3) 0.3271(4) 0.1134(4) 0.0680(15) Uani 1 d . .
H69B H -0.3141 0.3103 0.1488 0.082 Uiso 1 calc . .
H69A H -0.315 0.3159 0.0669 0.082 Uiso 1 calc . .
C70 C -0.4444(4) 0.2642(4) 0.0836(5) 0.0779(18) Uani 1 d . .
H70B H -0.4678 0.2393 0.025 0.094 Uiso 1 calc . .
H70A H -0.465 0.2062 0.0917 0.094 Uiso 1 calc . .
C71 C -0.4770(3) 0.3323(5) 0.1333(4) 0.0717(16) Uani 1 d . .
H71B H -0.5371 0.3144 0.1023 0.086 Uiso 1 calc . .
H71A H -0.4822 0.3304 0.1839 0.086 Uiso 1 calc . .
C72 C -0.4067(3) 0.4296(4) 0.1511(3) 0.0586(12) Uani 1 d . .
H72B H -0.4039 0.4829 0.2028 0.07 Uiso 1 calc . .
H72A H -0.4195 0.442 0.1068 0.07 Uiso 1 calc . .
C74 C -0.6123(3) 0.1098(4) 0.2848(3) 0.0532(11) Uani 1 d . .
H74B H -0.6187 0.1421 0.3399 0.064 Uiso 1 calc B 1
H74A H -0.6255 0.0412 0.2689 0.064 Uiso 1 calc B 1
C75 C -0.6747(3) 0.1089(4) 0.2225(3) 0.0538(11) Uani 1 d . .
H75B H -0.6924 0.0516 0.1672 0.065 Uiso 1 calc C 1
H75A H -0.7307 0.1059 0.2375 0.065 Uiso 1 calc C 1
O7 O -0.5224(18) 0.211(4) 0.237(3) 0.080(7) Uani 0.36(7) d D 1
C73 C -0.5191(4) 0.1701(6) 0.2819(4) 0.0803(19) Uani 0.36(7) d D 1
H73B H -0.4791 0.2237 0.338 0.096 Uiso 0.36(7) calc D 1
H73A H -0.4921 0.1265 0.2586 0.096 Uiso 0.36(7) calc D 1
C76 C -0.6157(4) 0.2064(6) 0.2272(5) 0.084(2) Uani 0.36(7) d D 1
H76B H -0.6148 0.2632 0.2746 0.101 Uiso 0.36(7) calc D 1
H76A H -0.6356 0.2052 0.1767 0.101 Uiso 0.36(7) calc D 1
O7A O -0.5242(11) 0.247(2) 0.267(2) 0.087(5) Uani 0.64(7) d D 2
C73A C -0.5191(4) 0.1701(6) 0.2819(4) 0.0803(19) Uani 0.64(7) d D 2
H73D H -0.4723 0.2026 0.3341 0.096 Uiso 0.64(7) calc D 2
H73C H -0.5033 0.1271 0.2374 0.096 Uiso 0.64(7) calc D 2
C76A C -0.6157(4) 0.2064(6) 0.2272(5) 0.084(2) Uani 0.64(7) d D 2
H76D H -0.6218 0.1958 0.1714 0.101 Uiso 0.64(7) calc D 2
H76C H -0.6368 0.2542 0.2568 0.101 Uiso 0.64(7) calc D 2
C65 C -0.2120(4) 0.4451(4) 0.3479(4) 0.0409(17) Uani 0.729(14) d E 1
H65A H -0.2054 0.3968 0.2992 0.049 Uiso 0.729(14) calc E 1
H65B H -0.1554 0.483 0.3936 0.049 Uiso 0.729(14) calc E 1
C66 C -0.2908(5) 0.3941(5) 0.3689(4) 0.0729(16) Uani 0.729(14) d E 1
H66A H -0.2761 0.3673 0.4014 0.087 Uiso 0.729(14) calc E 1
H66B H -0.3427 0.3386 0.3195 0.087 Uiso 0.729(14) calc E 1
C65A C -0.2764(12) 0.3979(12) 0.3031(10) 0.041(5) Uani 0.271(14) d E 2
H65C H -0.3349 0.359 0.2592 0.049 Uiso 0.271(14) calc E 2
H65D H -0.2356 0.3708 0.283 0.049 Uiso 0.271(14) calc E 2
C66A C -0.2908(5) 0.3941(5) 0.3689(4) 0.0729(16) Uani 0.271(14) d E 2
H66C H -0.2357 0.404 0.4013 0.087 Uiso 0.271(14) calc E 2
H66D H -0.3427 0.328 0.3533 0.087 Uiso 0.271(14) calc E 2
O1C O -0.36652(18) 0.66253(18) 0.28281(16) 0.0342(5) Uani 1 d . .
O2C O -0.23209(17) 0.7937(2) 0.35128(15) 0.0342(5) Uani 1 d . .
O3C O -0.2420(2) 0.6434(2) 0.28150(19) 0.0458(7) Uani 1 d . .
O4C O -0.05492(16) 0.40277(19) 0.13595(15) 0.0321(5) Uani 1 d . .
O5C O -0.12647(16) 0.34101(18) 0.20592(15) 0.0313(5) Uani 1 d . .
O6C O -0.13862(19) 0.4651(2) 0.20161(18) 0.0418(6) Uani 1 d . .
C1C C -0.2777(3) 0.6967(3) 0.3040(2) 0.0340(7) Uani 1 d . .
C2C C -0.1081(2) 0.4073(3) 0.1823(2) 0.0320(7) 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'
Mg Mg 0.1719 0.1771 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 8 -11 0.0692
10 -2 -5 0.0374
8 -9 6 0.0613
7 -8 -4 0.0315
5 6 -7 0.0629
-7 8 3 0.0505
-9 3 7 0.0596
9 -3 -7 0.0434
-7 2 -7 0.0794
-9 -1 5 0.0481
9 2 -7 0.0406
2 -3 12 0.0756
-8 2 -6 0.0709
-6 -6 3 0.0513
9 -9 0 0.0382
-6 -4 9 0.066
-10 8 0 0.0587
8 3 -4 0.0484
2 3 7 0.0703
-5 0 11 0.0686
-10 7 -5 0.0625
-10 1 4 0.0434
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
O1 Si1 N1 105.09(13) . . ?
O1 Si1 C14 108.21(17) . . ?
N1 Si1 C14 114.34(17) . . ?
O1 Si1 C13 107.70(17) . . ?
N1 Si1 C13 114.75(16) . . ?
C14 Si1 C13 106.4(2) . . ?
O1 Si2 N2 105.01(13) . . ?
O1 Si2 C16 108.5(2) . . ?
N2 Si2 C16 113.95(17) . . ?
O1 Si2 C15 106.93(19) . . ?
N2 Si2 C15 113.90(19) . . ?
C16 Si2 C15 108.1(3) . . ?
O2 Si3 N3 105.55(13) . . ?
O2 Si3 C41 108.5(2) . . ?
N3 Si3 C41 113.96(17) . . ?
O2 Si3 C42 107.3(2) . . ?
N3 Si3 C42 113.6(2) . . ?
C41 Si3 C42 107.6(3) . . ?
O2 Si4 N4 104.98(13) . . ?
O2 Si4 C43 108.40(17) . . ?
N4 Si4 C43 113.94(16) . . ?
O2 Si4 C44 107.82(18) . . ?
N4 Si4 C44 114.96(16) . . ?
C43 Si4 C44 106.5(2) . . ?
N2 Al1 N1 118.26(13) . . ?
N2 Al1 O1C 114.75(13) . . ?
N1 Al1 O1C 115.02(13) . . ?
N2 Al1 O2C 113.89(13) . . ?
N1 Al1 O2C 114.33(12) . . ?
O1C Al1 O2C 72.14(12) . . ?
N2 Al1 C1C 120.99(13) . . ?
N1 Al1 C1C 120.73(13) . . ?
O1C Al1 C1C 36.28(13) . . ?
O2C Al1 C1C 35.87(13) . . ?
N3 Al2 N4 118.73(13) . . ?
N3 Al2 O5C 114.85(12) . . ?
N4 Al2 O5C 114.39(12) . . ?
N3 Al2 O4C 113.67(13) . . ?
N4 Al2 O4C 114.23(12) . . ?
O5C Al2 O4C 72.35(11) . . ?
N3 Al2 C2C 120.81(13) . . ?
N4 Al2 C2C 120.44(12) . . ?
O5C Al2 C2C 36.56(12) . . ?
O4C Al2 C2C 35.80(12) . . ?
O3C Mg O6C 175.90(14) . . ?
O3C Mg O3 86.78(12) . . ?
O6C Mg O3 89.96(12) . . ?
O3C Mg O4 90.72(13) . . ?
O6C Mg O4 86.86(12) . . ?
O3 Mg O4 90.99(12) . . ?
O3C Mg O5 89.09(12) . . ?
O6C Mg O5 94.19(12) . . ?
O3 Mg O5 175.83(12) . . ?
O4 Mg O5 89.59(13) . . ?
O3C Mg O6 93.56(13) . . ?
O6C Mg O6 88.95(12) . . ?
O3 Mg O6 90.71(12) . . ?
O4 Mg O6 175.48(12) . . ?
O5 Mg O6 89.02(13) . . ?
Si2 O1 Si1 142.30(17) . . ?
Si3 O2 Si4 144.28(17) . . ?
C57 O3 C60 109.0(3) . . ?
C57 O3 Mg 126.5(2) . . ?
C60 O3 Mg 124.1(3) . . ?
C61 O4 C64 109.5(3) . . ?
C61 O4 Mg 126.0(3) . . ?
C64 O4 Mg 124.2(3) . . ?
C68 O5 C65 107.6(4) . . ?
C68 O5 C65A 102.0(6) . . ?
C68 O5 Mg 125.8(3) . . ?
C65 O5 Mg 126.5(3) . . ?
C65A O5 Mg 116.6(6) . . ?
C69 O6 C72 108.9(4) . . ?
C69 O6 Mg 124.8(3) . . ?
C72 O6 Mg 124.9(3) . . ?
C1 N1 Si1 121.8(2) . . ?
C1 N1 Al1 117.2(2) . . ?
Si1 N1 Al1 121.02(15) . . ?
C17 N2 Si2 123.9(2) . . ?
C17 N2 Al1 116.6(2) . . ?
Si2 N2 Al1 119.49(16) . . ?
C29 N3 Si3 123.5(2) . . ?
C29 N3 Al2 117.0(2) . . ?
Si3 N3 Al2 119.56(16) . . ?
C45 N4 Si4 121.1(2) . . ?
C45 N4 Al2 118.3(2) . . ?
Si4 N4 Al2 120.63(15) . . ?
C2 C1 C6 119.4(3) . . ?
C2 C1 N1 120.3(3) . . ?
C6 C1 N1 120.3(3) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 C7 116.4(3) . . ?
C1 C2 C7 124.5(3) . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 C10 117.1(3) . . ?
C1 C6 C10 124.1(3) . . ?
C8 C7 C9 109.9(3) . . ?
C8 C7 C2 110.7(3) . . ?
C9 C7 C2 112.1(3) . . ?
C8 C7 H7 108 . . ?
C9 C7 H7 108 . . ?
C2 C7 H7 108 . . ?
C7 C8 H8C 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
H8B C8 H8A 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
C7 C9 H9A 109.5 . . ?
H9C C9 H9A 109.5 . . ?
H9B C9 H9A 109.5 . . ?
C6 C10 C11 111.2(3) . . ?
C6 C10 C12 111.4(3) . . ?
C11 C10 C12 109.7(3) . . ?
C6 C10 H10 108.2 . . ?
C11 C10 H10 108.2 . . ?
C12 C10 H10 108.2 . . ?
C10 C11 H11C 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11C C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16C C16 H16B 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
H16B C16 H16A 109.5 . . ?
C22 C17 C18 118.7(3) . . ?
C22 C17 N2 121.7(3) . . ?
C18 C17 N2 119.6(3) . . ?
C19 C18 C17 119.0(3) . . ?
C19 C18 C23 117.8(3) . . ?
C17 C18 C23 123.2(3) . . ?
C20 C19 C18 122.3(3) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C21 C20 C19 118.5(3) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C22 122.2(3) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C17 119.4(3) . . ?
C21 C22 C26 117.8(3) . . ?
C17 C22 C26 122.8(3) . . ?
C18 C23 C24 110.4(3) . . ?
C18 C23 C25 111.4(3) . . ?
C24 C23 C25 110.1(3) . . ?
C18 C23 H23 108.3 . . ?
C24 C23 H23 108.3 . . ?
C25 C23 H23 108.3 . . ?
C23 C24 H24C 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24C C24 H24B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
H24C C24 H24A 109.5 . . ?
H24B C24 H24A 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25C C25 H25B 109.5 . . ?
C23 C25 H25A 109.5 . . ?
H25C C25 H25A 109.5 . . ?
H25B C25 H25A 109.5 . . ?
C22 C26 C27 110.9(3) . . ?
C22 C26 C28 111.2(3) . . ?
C27 C26 C28 109.7(4) . . ?
C22 C26 H26 108.3 . . ?
C27 C26 H26 108.3 . . ?
C28 C26 H26 108.3 . . ?
C26 C27 H27C 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
C26 C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
C26 C28 H28C 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?
C26 C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
C30 C29 C34 118.6(3) . . ?
C30 C29 N3 121.8(3) . . ?
C34 C29 N3 119.5(3) . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 C35 116.9(3) . . ?
C29 C30 C35 123.3(3) . . ?
C32 C31 C30 121.9(3) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C33 118.5(3) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
C32 C33 C34 122.0(3) . . ?
C32 C33 H33 119 . . ?
C34 C33 H33 119 . . ?
C33 C34 C29 119.1(3) . . ?
C33 C34 C38 117.7(3) . . ?
C29 C34 C38 123.2(3) . . ?
C30 C35 C36 112.2(3) . . ?
C30 C35 C37 111.2(3) . . ?
C36 C35 C37 108.2(4) . . ?
C30 C35 H35 108.4 . . ?
C36 C35 H35 108.4 . . ?
C37 C35 H35 108.4 . . ?
C35 C36 H36C 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36C C36 H36B 109.5 . . ?
C35 C36 H36A 109.5 . . ?
H36C C36 H36A 109.5 . . ?
H36B C36 H36A 109.5 . . ?
C35 C37 H37C 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37C C37 H37B 109.5 . . ?
C35 C37 H37A 109.5 . . ?
H37C C37 H37A 109.5 . . ?
H37B C37 H37A 109.5 . . ?
C34 C38 C39 111.1(3) . . ?
C34 C38 C40 111.3(3) . . ?
C39 C38 C40 109.9(3) . . ?
C34 C38 H38 108.2 . . ?
C39 C38 H38 108.2 . . ?
C40 C38 H38 108.2 . . ?
C38 C39 H39C 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39C C39 H39B 109.5 . . ?
C38 C39 H39A 109.5 . . ?
H39C C39 H39A 109.5 . . ?
H39B C39 H39A 109.5 . . ?
C38 C40 H40C 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40C C40 H40B 109.5 . . ?
C38 C40 H40A 109.5 . . ?
H40C C40 H40A 109.5 . . ?
H40B C40 H40A 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
H41C C41 H41B 109.5 . . ?
Si3 C41 H41A 109.5 . . ?
H41C C41 H41A 109.5 . . ?
H41B C41 H41A 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
H42C C42 H42B 109.5 . . ?
Si3 C42 H42A 109.5 . . ?
H42C C42 H42A 109.5 . . ?
H42B C42 H42A 109.5 . . ?
Si4 C43 H43C 109.5 . . ?
Si4 C43 H43B 109.5 . . ?
H43C C43 H43B 109.5 . . ?
Si4 C43 H43A 109.5 . . ?
H43C C43 H43A 109.5 . . ?
H43B C43 H43A 109.5 . . ?
Si4 C44 H44C 109.5 . . ?
Si4 C44 H44B 109.5 . . ?
H44C C44 H44B 109.5 . . ?
Si4 C44 H44A 109.5 . . ?
H44C C44 H44A 109.5 . . ?
H44B C44 H44A 109.5 . . ?
C50 C45 C46 119.4(3) . . ?
C50 C45 N4 119.9(3) . . ?
C46 C45 N4 120.7(3) . . ?
C47 C46 C45 118.8(3) . . ?
C47 C46 C51 117.7(3) . . ?
C45 C46 C51 123.5(3) . . ?
C48 C47 C46 122.0(4) . . ?
C48 C47 H47 119 . . ?
C46 C47 H47 119 . . ?
C47 C48 C49 118.9(4) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C48 C49 C50 121.8(4) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C49 C50 C45 119.0(3) . . ?
C49 C50 C54 116.8(3) . . ?
C45 C50 C54 124.1(3) . . ?
C46 C51 C52 110.4(4) . . ?
C46 C51 C53 111.5(3) . . ?
C52 C51 C53 109.7(3) . . ?
C46 C51 H51 108.4 . . ?
C52 C51 H51 108.4 . . ?
C53 C51 H51 108.4 . . ?
C51 C52 H52C 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52C C52 H52B 109.5 . . ?
C51 C52 H52A 109.5 . . ?
H52C C52 H52A 109.5 . . ?
H52B C52 H52A 109.5 . . ?
C51 C53 H53C 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53C C53 H53B 109.5 . . ?
C51 C53 H53A 109.5 . . ?
H53C C53 H53A 109.5 . . ?
H53B C53 H53A 109.5 . . ?
C50 C54 C55 111.8(3) . . ?
C50 C54 C56 110.4(3) . . ?
C55 C54 C56 109.7(3) . . ?
C50 C54 H54 108.3 . . ?
C55 C54 H54 108.3 . . ?
C56 C54 H54 108.3 . . ?
C54 C55 H55C 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55C C55 H55B 109.5 . . ?
C54 C55 H55A 109.5 . . ?
H55C C55 H55A 109.5 . . ?
H55B C55 H55A 109.5 . . ?
C54 C56 H56C 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56C C56 H56B 109.5 . . ?
C54 C56 H56A 109.5 . . ?
H56C C56 H56A 109.5 . . ?
H56B C56 H56A 109.5 . . ?
O3 C57 C58 105.2(4) . . ?
O3 C57 H57B 110.7 . . ?
C58 C57 H57B 110.7 . . ?
O3 C57 H57A 110.7 . . ?
C58 C57 H57A 110.7 . . ?
H57B C57 H57A 108.8 . . ?
C59 C58 C57 105.1(5) . . ?
C59 C58 H58B 110.7 . . ?
C57 C58 H58B 110.7 . . ?
C59 C58 H58A 110.7 . . ?
C57 C58 H58A 110.7 . . ?
H58B C58 H58A 108.8 . . ?
C58 C59 C60 105.2(4) . . ?
C58 C59 H59B 110.7 . . ?
C60 C59 H59B 110.7 . . ?
C58 C59 H59A 110.7 . . ?
C60 C59 H59A 110.7 . . ?
H59B C59 H59A 108.8 . . ?
O3 C60 C59 107.1(4) . . ?
O3 C60 H60B 110.3 . . ?
C59 C60 H60B 110.3 . . ?
O3 C60 H60A 110.3 . . ?
C59 C60 H60A 110.3 . . ?
H60B C60 H60A 108.6 . . ?
O4 C61 C62 104.9(4) . . ?
O4 C61 H61B 110.8 . . ?
C62 C61 H61B 110.8 . . ?
O4 C61 H61A 110.8 . . ?
C62 C61 H61A 110.8 . . ?
H61B C61 H61A 108.8 . . ?
C63 C62 C61 102.7(4) . . ?
C63 C62 H62B 111.2 . . ?
C61 C62 H62B 111.2 . . ?
C63 C62 H62A 111.2 . . ?
C61 C62 H62A 111.2 . . ?
H62B C62 H62A 109.1 . . ?
C62 C63 C64 103.6(4) . . ?
C62 C63 H63B 111 . . ?
C64 C63 H63B 111 . . ?
C62 C63 H63A 111 . . ?
C64 C63 H63A 111 . . ?
H63B C63 H63A 109 . . ?
O4 C64 C63 106.1(4) . . ?
O4 C64 H64B 110.5 . . ?
C63 C64 H64B 110.5 . . ?
O4 C64 H64A 110.5 . . ?
C63 C64 H64A 110.5 . . ?
H64B C64 H64A 108.7 . . ?
C66A C67 C68 103.5(4) . . ?
C66 C67 C68 103.5(4) . . ?
C66 C67 H67B 111.1 . . ?
C68 C67 H67B 111.1 . . ?
C66 C67 H67A 111.1 . . ?
C68 C67 H67A 111.1 . . ?
H67B C67 H67A 109 . . ?
O5 C68 C67 106.4(4) . . ?
O5 C68 H68B 110.5 . . ?
C67 C68 H68B 110.5 . . ?
O5 C68 H68A 110.5 . . ?
C67 C68 H68A 110.5 . . ?
H68B C68 H68A 108.6 . . ?
O6 C69 C70 105.2(4) . . ?
O6 C69 H69B 110.7 . . ?
C70 C69 H69B 110.7 . . ?
O6 C69 H69A 110.7 . . ?
C70 C69 H69A 110.7 . . ?
H69B C69 H69A 108.8 . . ?
C71 C70 C69 105.2(5) . . ?
C71 C70 H70B 110.7 . . ?
C69 C70 H70B 110.7 . . ?
C71 C70 H70A 110.7 . . ?
C69 C70 H70A 110.7 . . ?
H70B C70 H70A 108.8 . . ?
C72 C71 C70 103.4(4) . . ?
C72 C71 H71B 111.1 . . ?
C70 C71 H71B 111.1 . . ?
C72 C71 H71A 111.1 . . ?
C70 C71 H71A 111.1 . . ?
H71B C71 H71A 109 . . ?
C71 C72 O6 106.3(4) . . ?
C71 C72 H72B 110.5 . . ?
O6 C72 H72B 110.5 . . ?
C71 C72 H72A 110.5 . . ?
O6 C72 H72A 110.5 . . ?
H72B C72 H72A 108.7 . . ?
C73A C74 C75 102.4(4) . . ?
C73 C74 C75 102.4(4) . . ?
C73 C74 H74B 111.3 . . ?
C75 C74 H74B 111.3 . . ?
C73 C74 H74A 111.3 . . ?
C75 C74 H74A 111.3 . . ?
H74B C74 H74A 109.2 . . ?
C76A C75 C74 102.8(4) . . ?
C76 C75 C74 102.8(4) . . ?
C76 C75 H75B 111.2 . . ?
C74 C75 H75B 111.2 . . ?
C76 C75 H75A 111.2 . . ?
C74 C75 H75A 111.2 . . ?
H75B C75 H75A 109.1 . . ?
C73 O7 C76 107(2) . . ?
O7 C73 C74 111.4(13) . . ?
O7 C73 H73B 109.3 . . ?
C74 C73 H73B 109.3 . . ?
O7 C73 H73A 109.3 . . ?
C74 C73 H73A 109.3 . . ?
H73B C73 H73A 108 . . ?
C75 C76 O7 100.1(14) . . ?
C75 C76 H76B 111.7 . . ?
O7 C76 H76B 111.7 . . ?
C75 C76 H76A 111.7 . . ?
O7 C76 H76A 111.7 . . ?
H76B C76 H76A 109.5 . . ?
C76A O7A C73A 106.3(14) . . ?
O7A C73A C74 105.4(9) . . ?
O7A C73A H73D 110.7 . . ?
C74 C73A H73D 110.7 . . ?
O7A C73A H73C 110.7 . . ?
C74 C73A H73C 110.7 . . ?
H73D C73A H73C 108.8 . . ?
O7A C76A C75 111.3(10) . . ?
O7A C76A H76D 109.4 . . ?
C75 C76A H76D 109.4 . . ?
O7A C76A H76C 109.4 . . ?
C75 C76A H76C 109.4 . . ?
H76D C76A H76C 108 . . ?
C66 C65 O5 105.0(5) . . ?
C66 C65 H65A 110.7 . . ?
O5 C65 H65A 110.7 . . ?
C66 C65 H65B 110.7 . . ?
O5 C65 H65B 110.7 . . ?
H65A C65 H65B 108.8 . . ?
C65 C66 C67 102.9(5) . . ?
C65 C66 H66A 111.2 . . ?
C67 C66 H66A 111.2 . . ?
C65 C66 H66B 111.2 . . ?
C67 C66 H66B 111.2 . . ?
H66A C66 H66B 109.1 . . ?
C66A C65A O5 104.8(11) . . ?
C66A C65A H65C 110.8 . . ?
O5 C65A H65C 110.8 . . ?
C66A C65A H65D 110.8 . . ?
O5 C65A H65D 110.8 . . ?
H65C C65A H65D 108.9 . . ?
C65A C66A C67 108.3(7) . . ?
C65A C66A H66C 110 . . ?
C67 C66A H66C 110 . . ?
C65A C66A H66D 110 . . ?
C67 C66A H66D 110 . . ?
H66C C66A H66D 108.4 . . ?
C1C O1C Al1 88.0(2) . . ?
C1C O2C Al1 88.2(2) . . ?
C1C O3C Mg 176.1(3) . . ?
C2C O4C Al2 88.1(2) . . ?
C2C O5C Al2 87.8(2) . . ?
C2C O6C Mg 172.3(3) . . ?
O3C C1C O2C 124.2(4) . . ?
O3C C1C O1C 124.2(4) . . ?
O2C C1C O1C 111.7(3) . . ?
O3C C1C Al1 179.5(3) . . ?
O2C C1C Al1 55.98(17) . . ?
O1C C1C Al1 55.70(16) . . ?
O6C C2C O4C 124.6(3) . . ?
O6C C2C O5C 123.6(3) . . ?
O4C C2C O5C 111.8(3) . . ?
O6C C2C Al2 178.7(3) . . ?
O4C C2C Al2 56.13(16) . . ?
O5C C2C Al2 55.62(16) . . ?
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
Si1 O1 1.638(2) . ?
Si1 N1 1.729(3) . ?
Si1 C14 1.856(4) . ?
Si1 C13 1.861(4) . ?
Si2 O1 1.634(3) . ?
Si2 N2 1.728(3) . ?
Si2 C16 1.856(4) . ?
Si2 C15 1.870(5) . ?
Si3 O2 1.633(3) . ?
Si3 N3 1.724(3) . ?
Si3 C41 1.851(4) . ?
Si3 C42 1.864(5) . ?
Si4 O2 1.635(2) . ?
Si4 N4 1.726(3) . ?
Si4 C43 1.852(4) . ?
Si4 C44 1.855(4) . ?
Al1 N2 1.812(3) . ?
Al1 N1 1.816(3) . ?
Al1 O1C 1.838(3) . ?
Al1 O2C 1.844(2) . ?
Al1 C1C 2.223(4) . ?
Al2 N3 1.814(3) . ?
Al2 N4 1.815(3) . ?
Al2 O5C 1.834(2) . ?
Al2 O4C 1.845(3) . ?
Al2 C2C 2.221(3) . ?
Mg O3C 1.960(3) . ?
Mg O6C 1.965(3) . ?
Mg O3 2.102(3) . ?
Mg O4 2.107(3) . ?
Mg O5 2.110(3) . ?
Mg O6 2.112(3) . ?
O3 C57 1.441(5) . ?
O3 C60 1.454(5) . ?
O4 C61 1.443(5) . ?
O4 C64 1.449(5) . ?
O5 C68 1.411(5) . ?
O5 C65 1.455(5) . ?
O5 C65A 1.578(15) . ?
O6 C69 1.426(6) . ?
O6 C72 1.449(5) . ?
N1 C1 1.442(4) . ?
N2 C17 1.442(4) . ?
N3 C29 1.436(4) . ?
N4 C45 1.446(4) . ?
C1 C2 1.415(5) . ?
C1 C6 1.420(5) . ?
C2 C3 1.398(5) . ?
C2 C7 1.530(5) . ?
C3 C4 1.386(6) . ?
C3 H3 0.95 . ?
C4 C5 1.369(6) . ?
C4 H4 0.95 . ?
C5 C6 1.408(5) . ?
C5 H5 0.95 . ?
C6 C10 1.512(5) . ?
C7 C8 1.529(6) . ?
C7 C9 1.530(5) . ?
C7 H7 1 . ?
C8 H8C 0.98 . ?
C8 H8B 0.98 . ?
C8 H8A 0.98 . ?
C9 H9C 0.98 . ?
C9 H9B 0.98 . ?
C9 H9A 0.98 . ?
C10 C11 1.530(5) . ?
C10 C12 1.536(5) . ?
C10 H10 1 . ?
C11 H11C 0.98 . ?
C11 H11B 0.98 . ?
C11 H11A 0.98 . ?
C12 H12C 0.98 . ?
C12 H12B 0.98 . ?
C12 H12A 0.98 . ?
C13 H13C 0.98 . ?
C13 H13B 0.98 . ?
C13 H13A 0.98 . ?
C14 H14C 0.98 . ?
C14 H14B 0.98 . ?
C14 H14A 0.98 . ?
C15 H15C 0.98 . ?
C15 H15B 0.98 . ?
C15 H15A 0.98 . ?
C16 H16C 0.98 . ?
C16 H16B 0.98 . ?
C16 H16A 0.98 . ?
C17 C22 1.413(5) . ?
C17 C18 1.420(5) . ?
C18 C19 1.392(5) . ?
C18 C23 1.522(5) . ?
C19 C20 1.381(6) . ?
C19 H19 0.95 . ?
C20 C21 1.372(5) . ?
C20 H20 0.95 . ?
C21 C22 1.393(5) . ?
C21 H21 0.95 . ?
C22 C26 1.525(5) . ?
C23 C24 1.537(5) . ?
C23 C25 1.538(5) . ?
C23 H23 1 . ?
C24 H24C 0.98 . ?
C24 H24B 0.98 . ?
C24 H24A 0.98 . ?
C25 H25C 0.98 . ?
C25 H25B 0.98 . ?
C25 H25A 0.98 . ?
C26 C27 1.534(6) . ?
C26 C28 1.540(6) . ?
C26 H26 1 . ?
C27 H27C 0.98 . ?
C27 H27B 0.98 . ?
C27 H27A 0.98 . ?
C28 H28C 0.98 . ?
C28 H28B 0.98 . ?
C28 H28A 0.98 . ?
C29 C30 1.409(5) . ?
C29 C34 1.431(5) . ?
C30 C31 1.394(5) . ?
C30 C35 1.519(5) . ?
C31 C32 1.386(5) . ?
C31 H31 0.95 . ?
C32 C33 1.389(6) . ?
C32 H32 0.95 . ?
C33 C34 1.392(5) . ?
C33 H33 0.95 . ?
C34 C38 1.521(5) . ?
C35 C36 1.528(6) . ?
C35 C37 1.534(6) . ?
C35 H35 1 . ?
C36 H36C 0.98 . ?
C36 H36B 0.98 . ?
C36 H36A 0.98 . ?
C37 H37C 0.98 . ?
C37 H37B 0.98 . ?
C37 H37A 0.98 . ?
C38 C39 1.530(5) . ?
C38 C40 1.536(5) . ?
C38 H38 1 . ?
C39 H39C 0.98 . ?
C39 H39B 0.98 . ?
C39 H39A 0.98 . ?
C40 H40C 0.98 . ?
C40 H40B 0.98 . ?
C40 H40A 0.98 . ?
C41 H41C 0.98 . ?
C41 H41B 0.98 . ?
C41 H41A 0.98 . ?
C42 H42C 0.98 . ?
C42 H42B 0.98 . ?
C42 H42A 0.98 . ?
C43 H43C 0.98 . ?
C43 H43B 0.98 . ?
C43 H43A 0.98 . ?
C44 H44C 0.98 . ?
C44 H44B 0.98 . ?
C44 H44A 0.98 . ?
C45 C50 1.412(5) . ?
C45 C46 1.416(5) . ?
C46 C47 1.400(5) . ?
C46 C51 1.513(5) . ?
C47 C48 1.373(6) . ?
C47 H47 0.95 . ?
C48 C49 1.384(6) . ?
C48 H48 0.95 . ?
C49 C50 1.396(5) . ?
C49 H49 0.95 . ?
C50 C54 1.524(5) . ?
C51 C52 1.538(6) . ?
C51 C53 1.541(5) . ?
C51 H51 1 . ?
C52 H52C 0.98 . ?
C52 H52B 0.98 . ?
C52 H52A 0.98 . ?
C53 H53C 0.98 . ?
C53 H53B 0.98 . ?
C53 H53A 0.98 . ?
C54 C55 1.530(5) . ?
C54 C56 1.534(5) . ?
C54 H54 1 . ?
C55 H55C 0.98 . ?
C55 H55B 0.98 . ?
C55 H55A 0.98 . ?
C56 H56C 0.98 . ?
C56 H56B 0.98 . ?
C56 H56A 0.98 . ?
C57 C58 1.504(7) . ?
C57 H57B 0.99 . ?
C57 H57A 0.99 . ?
C58 C59 1.471(8) . ?
C58 H58B 0.99 . ?
C58 H58A 0.99 . ?
C59 C60 1.492(7) . ?
C59 H59B 0.99 . ?
C59 H59A 0.99 . ?
C60 H60B 0.99 . ?
C60 H60A 0.99 . ?
C61 C62 1.521(7) . ?
C61 H61B 0.99 . ?
C61 H61A 0.99 . ?
C62 C63 1.497(7) . ?
C62 H62B 0.99 . ?
C62 H62A 0.99 . ?
C63 C64 1.520(7) . ?
C63 H63B 0.99 . ?
C63 H63A 0.99 . ?
C64 H64B 0.99 . ?
C64 H64A 0.99 . ?
C67 C66A 1.509(8) . ?
C67 C66 1.509(8) . ?
C67 C68 1.531(7) . ?
C67 H67B 0.99 . ?
C67 H67A 0.99 . ?
C68 H68B 0.99 . ?
C68 H68A 0.99 . ?
C69 C70 1.522(7) . ?
C69 H69B 0.99 . ?
C69 H69A 0.99 . ?
C70 C71 1.480(9) . ?
C70 H70B 0.99 . ?
C70 H70A 0.99 . ?
C71 C72 1.447(8) . ?
C71 H71B 0.99 . ?
C71 H71A 0.99 . ?
C72 H72B 0.99 . ?
C72 H72A 0.99 . ?
C74 C73A 1.496(7) . ?
C74 C73 1.496(7) . ?
C74 C75 1.530(6) . ?
C74 H74B 0.99 . ?
C74 H74A 0.99 . ?
C75 C76A 1.499(7) . ?
C75 C76 1.499(7) . ?
C75 H75B 0.99 . ?
C75 H75A 0.99 . ?
O7 C73 1.32(3) . ?
O7 C76 1.54(4) . ?
C73 H73B 0.99 . ?
C73 H73A 0.99 . ?
C76 H76B 0.99 . ?
C76 H76A 0.99 . ?
O7A C76A 1.392(17) . ?
O7A C73A 1.49(3) . ?
C73A H73D 0.99 . ?
C73A H73C 0.99 . ?
C76A H76D 0.99 . ?
C76A H76C 0.99 . ?
C65 C66 1.443(8) . ?
C65 H65A 0.99 . ?
C65 H65B 0.99 . ?
C66 H66A 0.99 . ?
C66 H66B 0.99 . ?
C65A C66A 1.317(16) . ?
C65A H65C 0.99 . ?
C65A H65D 0.99 . ?
C66A H66C 0.99 . ?
C66A H66D 0.99 . ?
O1C C1C 1.316(5) . ?
O2C C1C 1.303(5) . ?
O3C C1C 1.235(4) . ?
O4C C2C 1.300(4) . ?
O5C C2C 1.324(4) . ?
O6C C2C 1.228(4) . ?
