# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-1-Zn
_database_code_depnum_ccdc_archive 'CCDC 2183690'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_Compound-1-Zn       
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      92.11 Check
RESPONSE:  The unit cell contains poorly defined toluene solvate molecules that  have been treated as a diffuse contribution to the overall scattering   without specific atom positions by SQUEEZE/PLATON
;
_vrf_PLAT602_Compound-1-Zn       
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check
RESPONSE:  The unit cell contains poorly defined toluene solvate molecules that  have been treated as a diffuse contribution to the overall scattering   without specific atom positions by SQUEEZE/PLATON
;
_vrf_PLAT049_Compound-1-Zn       
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.9482 Check
RESPONSE:  The unit cell contains poorly defined toluene solvate molecules that  have been treated as a diffuse contribution to the overall scattering   without specific atom positions by SQUEEZE/PLATON
;
# Added during the CSD deposition process: Monday 04 July 2022 07:32 AM
# end Validation Reply Form


_audit_creation_date             2019-05-28T16:19:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C51 H75 Al N4 O Si2 Zn, 2(C3.5 H4)'
_chemical_formula_sum            'C58 H83 Al N4 O Si2 Zn '
_chemical_formula_weight         1000.81

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.79296(16)
_cell_length_b                   12.46075(9)
_cell_length_c                   26.05702(19)
_cell_angle_alpha                90
_cell_angle_beta                 97.9035(7)
_cell_angle_gamma                90
_cell_volume                     6365.53(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120.02(10)
_cell_measurement_reflns_used    13763
_cell_measurement_theta_min      4.197
_cell_measurement_theta_max      72.191
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.479
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.111
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2420
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-13 1 0 0.0583
3 0 -17 0.0551
4 -8 -2 0.2434
-3 0 17 0.0608
-2 7 -7 0.1866
8 0 12 0.0553
5 5 11 0.1505
-2 8 2 0.2148
7 -5 8 0.1798
-6 -7 1 0.2351
-12 -2 0 0.1048
10 5 -1 0.144
13 0 0 0.0512
-3 -7 -7 0.2207
-8 0 -11 0.0627
-7 -4 -11 0.1401
-7 6 -7 0.1545
-7 -6 7 0.2104
6 -7 -1 0.2259
-12 0 8 0.0678
-10 5 5 0.1534
5 7 -6 0.1861
10 4 -8 0.1328
3 0 16 0.0559
0 5 13 0.1522
10 0 -13 0.0707
7 4 -12 0.132
-12 0 -5 0.0541


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      120.02(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0431805
_diffrn_orient_matrix_ub_12      0.0129435
_diffrn_orient_matrix_ub_13      -0.0445278
_diffrn_orient_matrix_ub_21      -0.0620552
_diffrn_orient_matrix_ub_22      -0.0322192
_diffrn_orient_matrix_ub_23      -0.0393213
_diffrn_orient_matrix_ub_31      -0.0215089
_diffrn_orient_matrix_ub_32      0.1186117
_diffrn_orient_matrix_ub_33      -0.0058539
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_number            20014
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         4.2039
_diffrn_reflns_theta_max         72.176
_diffrn_reflns_theta_full        66.9682
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9835
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.985
_reflns_number_total             6202
_reflns_number_gt                5876
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+6.3360P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6202
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0893
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.054

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 0.33671(2) 0.25 0.01800(8) Uani 1 d . .
Si Si 0.07345(2) -0.08426(3) 0.23979(2) 0.01988(9) Uani 1 d . .
Al Al 0 0.13720(4) 0.25 0.01388(11) Uani 1 d . .
O O 0 -0.13528(10) 0.25 0.0247(3) Uani 1 d . .
N1 N 0.05957(5) 0.04903(8) 0.22237(4) 0.0165(2) Uani 1 d . .
N2 N 0.01128(7) 0.44287(9) 0.30747(4) 0.0250(3) Uani 1 d . .
C1 C 0.09385(7) 0.08429(10) 0.17995(5) 0.0206(3) Uani 1 d . .
C2 C 0.16145(7) 0.12212(12) 0.18892(6) 0.0284(3) Uani 1 d . .
C3 C 0.19364(9) 0.14995(15) 0.14639(8) 0.0434(4) Uani 1 d . .
H3 H 0.2393 0.1754 0.152 0.052 Uiso 1 calc . .
C4 C 0.16070(11) 0.14141(16) 0.09651(7) 0.0480(5) Uani 1 d . .
H4 H 0.1836 0.1608 0.0681 0.058 Uiso 1 calc . .
C5 C 0.09402(10) 0.10434(14) 0.08775(6) 0.0376(4) Uani 1 d . .
H5 H 0.0713 0.0993 0.0533 0.045 Uiso 1 calc . .
C6 C 0.05981(7) 0.07439(11) 0.12883(5) 0.0242(3) Uani 1 d . .
C7 C 0.19981(7) 0.13357(13) 0.24320(6) 0.0313(3) Uani 1 d . .
H7 H 0.1721 0.098 0.2677 0.038 Uiso 1 calc . .
C8 C 0.20741(9) 0.25177(14) 0.25846(7) 0.0390(4) Uani 1 d . .
H8A H 0.2338 0.289 0.2347 0.059 Uiso 1 calc . .
H8B H 0.2312 0.2575 0.2939 0.059 Uiso 1 calc . .
H8C H 0.1622 0.2846 0.2566 0.059 Uiso 1 calc . .
C9 C 0.26978(9) 0.07918(16) 0.24933(9) 0.0502(5) Uani 1 d . .
H9A H 0.2647 0.0049 0.2371 0.075 Uiso 1 calc . .
H9B H 0.2896 0.0797 0.2859 0.075 Uiso 1 calc . .
H9C H 0.2999 0.1181 0.2289 0.075 Uiso 1 calc . .
C10 C -0.01240(7) 0.03105(11) 0.11870(5) 0.0241(3) Uani 1 d . .
H10 H -0.0182 -0.02 0.1474 0.029 Uiso 1 calc . .
C11 C -0.06471(8) 0.12065(13) 0.12002(6) 0.0319(3) Uani 1 d . .
H11A H -0.0558 0.1586 0.1532 0.048 Uiso 1 calc . .
H11B H -0.1107 0.0898 0.1161 0.048 Uiso 1 calc . .
H11C H -0.0612 0.1711 0.0916 0.048 Uiso 1 calc . .
C12 C -0.02819(10) -0.03070(14) 0.06763(6) 0.0396(4) Uani 1 d . .
H12A H -0.0286 0.0191 0.0385 0.059 Uiso 1 calc . .
H12B H -0.073 -0.0651 0.066 0.059 Uiso 1 calc . .
H12C H 0.0068 -0.0856 0.0657 0.059 Uiso 1 calc . .
C13 C 0.13348(8) -0.10606(13) 0.30061(6) 0.0321(3) Uani 1 d . .
H13A H 0.1187 -0.0634 0.3286 0.048 Uiso 1 calc . .
H13B H 0.1795 -0.0839 0.2952 0.048 Uiso 1 calc . .
H13C H 0.1338 -0.1823 0.3099 0.048 Uiso 1 calc . .
C14 C 0.10723(8) -0.16075(12) 0.18742(6) 0.0316(3) Uani 1 d . .
H14A H 0.1134 -0.2361 0.1977 0.047 Uiso 1 calc . .
H14B H 0.1511 -0.1303 0.1815 0.047 Uiso 1 calc . .
H14C H 0.0749 -0.1561 0.1555 0.047 Uiso 1 calc . .
C15 C 0.00994(10) 0.54814(12) 0.29884(6) 0.0342(4) Uani 1 d . .
C16 C 0 0.59605(16) 0.25 0.0424(7) Uani 1 d . .
H16 H 0 0.6723 0.25 0.051 Uiso 1 calc . .
C17 C 0.01849(13) 0.62505(12) 0.34448(6) 0.0494(5) Uani 1 d . .
H17A H -0.02 0.6168 0.3642 0.074 Uiso 1 calc . .
H17B H 0.0198 0.6989 0.3318 0.074 Uiso 1 calc . .
H17C H 0.0612 0.609 0.367 0.074 Uiso 1 calc . .
C18 C 0.01921(8) 0.41110(10) 0.36118(5) 0.0229(3) Uani 1 d . .
C19 C 0.08408(8) 0.40221(12) 0.38929(6) 0.0291(3) Uani 1 d . .
C20 C 0.08974(9) 0.37813(13) 0.44208(6) 0.0346(4) Uani 1 d . .
H20 H 0.1338 0.3727 0.4616 0.042 Uiso 1 calc . .
C21 C 0.03298(10) 0.36197(12) 0.46666(6) 0.0345(4) Uani 1 d . .
C22 C -0.03055(9) 0.36902(13) 0.43748(6) 0.0344(3) Uani 1 d . .
H22 H -0.0699 0.3561 0.4538 0.041 Uiso 1 calc . .
C23 C -0.03903(8) 0.39449(12) 0.38487(6) 0.0287(3) Uani 1 d . .
C24 C 0.14730(10) 0.42160(19) 0.36414(8) 0.0503(5) Uani 1 d . .
H24A H 0.1879 0.4108 0.3897 0.075 Uiso 1 calc . .
H24B H 0.1468 0.4953 0.351 0.075 Uiso 1 calc . .
H24C H 0.1482 0.3712 0.3354 0.075 Uiso 1 calc . .
C25 C 0.04021(14) 0.33702(16) 0.52403(7) 0.0552(6) Uani 1 d . .
H25A H -0.0044 0.3434 0.5361 0.083 Uiso 1 calc . .
H25B H 0.0722 0.3878 0.543 0.083 Uiso 1 calc . .
H25C H 0.0574 0.2637 0.5301 0.083 Uiso 1 calc . .
C26 C -0.10899(10) 0.40691(19) 0.35536(7) 0.0497(5) Uani 1 d . .
H26A H -0.1142 0.4796 0.341 0.075 Uiso 1 calc . .
H26B H -0.1431 0.3949 0.3787 0.075 Uiso 1 calc . .
H26C H -0.1155 0.3544 0.3271 0.075 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.

 The molecule is located on a C2-axis that passes through the Al-Zn bond.
 
 The unit cell contains poorly defined toluene solvate molecules that
 have been treated as a diffuse contribution to the overall scattering 
 without specific atom positions by SQUEEZE/PLATON

 Details as follows:

loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.250 -0.041  0.000       417        85 ' '
   2  0.250  0.022  0.500       417        85 ' '
   3  0.750 -0.001  0.000       417        85 ' '
   4  0.750 -0.022  0.500       417        85 ' '
_platon_squeeze_details

;
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 N2 1.9876(11) 2 ?
Zn N2 1.9876(11) . ?
Zn Al 2.4860(5) . ?
Si O 1.6417(6) . ?
Si N1 1.7337(11) . ?
Si C14 1.8624(15) . ?
Si C13 1.8654(16) . ?
Al N1 1.8299(11) 2 ?
Al N1 1.8300(11) . ?
O Si 1.6417(6) 2 ?
N1 C1 1.4427(16) . ?
N2 C15 1.3306(19) . ?
N2 C18 1.4421(16) . ?
C1 C2 1.4076(19) . ?
C1 C6 1.413(2) . ?
C2 C3 1.396(2) . ?
C2 C7 1.517(2) . ?
C3 C4 1.376(3) . ?
C3 H3 0.95 . ?
C4 C5 1.387(3) . ?
C4 H4 0.95 . ?
C5 C6 1.3938(19) . ?
C5 H5 0.95 . ?
C6 C10 1.517(2) . ?
C7 C8 1.528(2) . ?
C7 C9 1.530(2) . ?
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 1.526(2) . ?
C10 C12 1.5317(19) . ?
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 C16 1.3950(17) . ?
C15 C17 1.5185(19) . ?
C16 C15 1.3950(17) 2 ?
C16 H16 0.95 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 C19 1.392(2) . ?
C18 C23 1.396(2) . ?
C19 C20 1.397(2) . ?
C19 C24 1.510(2) . ?
C20 C21 1.382(3) . ?
C20 H20 0.95 . ?
C21 C22 1.380(3) . ?
C21 C25 1.514(2) . ?
C22 C23 1.395(2) . ?
C22 H22 0.95 . ?
C23 C26 1.497(2) . ?
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 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?

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
N2 Zn N2 96.55(7) 2 . ?
N2 Zn Al 131.73(3) 2 . ?
N2 Zn Al 131.72(3) . . ?
O Si N1 107.54(6) . . ?
O Si C14 109.61(6) . . ?
N1 Si C14 111.00(6) . . ?
O Si C13 106.30(6) . . ?
N1 Si C13 114.92(6) . . ?
C14 Si C13 107.29(7) . . ?
N1 Al N1 106.21(7) 2 . ?
N1 Al Zn 126.89(3) 2 . ?
N1 Al Zn 126.89(3) . . ?
Si O Si 134.43(8) . 2 ?
C1 N1 Si 114.71(8) . . ?
C1 N1 Al 120.99(8) . . ?
Si N1 Al 124.03(6) . . ?
C15 N2 C18 115.57(11) . . ?
C15 N2 Zn 122.09(9) . . ?
C18 N2 Zn 122.31(8) . . ?
C2 C1 C6 120.32(12) . . ?
C2 C1 N1 120.74(12) . . ?
C6 C1 N1 118.84(12) . . ?
C3 C2 C1 118.60(15) . . ?
C3 C2 C7 119.48(14) . . ?
C1 C2 C7 121.92(13) . . ?
C4 C3 C2 121.47(16) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.85(15) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.96(16) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.79(14) . . ?
C5 C6 C10 120.48(14) . . ?
C1 C6 C10 120.72(12) . . ?
C2 C7 C8 110.62(14) . . ?
C2 C7 C9 112.67(14) . . ?
C8 C7 C9 110.16(13) . . ?
C2 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
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 111.19(12) . . ?
C6 C10 C12 113.89(12) . . ?
C11 C10 C12 109.21(13) . . ?
C6 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
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 . . ?
Si C13 H13A 109.5 . . ?
Si C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si C14 H14A 109.5 . . ?
Si C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 124.97(14) . . ?
N2 C15 C17 119.49(13) . . ?
C16 C15 C17 115.52(14) . . ?
C15 C16 C15 129.32(19) . 2 ?
C15 C16 H16 115.3 . . ?
C15 C16 H16 115.3 2 . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 120.89(13) . . ?
C19 C18 N2 120.12(13) . . ?
C23 C18 N2 118.92(13) . . ?
C18 C19 C20 118.58(15) . . ?
C18 C19 C24 121.22(14) . . ?
C20 C19 C24 120.17(16) . . ?
C21 C20 C19 121.81(16) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C22 C21 C20 118.20(14) . . ?
C22 C21 C25 120.81(18) . . ?
C20 C21 C25 120.99(18) . . ?
C21 C22 C23 122.23(15) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C22 C23 C18 118.26(15) . . ?
C22 C23 C26 120.42(15) . . ?
C18 C23 C26 121.29(14) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 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 . . ?

_refine_special_details          SQUEEZE
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-2
_database_code_depnum_ccdc_archive 'CCDC 2183692'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;

_audit_creation_date             2020-07-16T15:08:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '4(C52 H75 Al N4 O3 Si2 Zn), C7 H8'
_chemical_formula_sum            'C215 H308 Al4 N16 O12 Si8 Zn4'
_chemical_formula_weight         3902.97

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3252(2)
_cell_length_b                   19.0153(3)
_cell_length_c                   22.8866(3)
_cell_angle_alpha                73.2612(13)
_cell_angle_beta                 86.3624(13)
_cell_angle_gamma                71.2352(15)
_cell_volume                     5649.87(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    149.99(10)
_cell_measurement_reflns_used    39163
_cell_measurement_theta_min      3.685
_cell_measurement_theta_max      73.429
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.114
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2090
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -11 3 0.075
-3 -12 0 0.0726
-6 -11 -7 0.086
-4 4 -10 0.0669
6 10 8 0.0849
0 -11 -4 0.0748
6 3 -10 0.0569
5 9 -6 0.051
-2 11 6 0.0528
-6 -7 8 0.0578
5 -6 -10 0.0823
-4 9 1 0.0404
-8 -7 3 0.065
5 -7 -1 0.0947
9 6 -3 0.0776
2 11 -2 0.0497
2 -7 7 0.0886
-5 -12 -3 0.0731
1 4 -12 0.065
-2 -10 -11 0.0733
-2 -6 10 0.0745
0 3 15 0.094
-2 -12 -7 0.0685
-6 0 11 0.066
4 -2 -13 0.0634
0 -12 -7 0.0669
-7 4 7 0.0544
-8 -3 7 0.0536
8 0 -7 0.0772
3 -10 -4 0.0794
5 0 11 0.1039
-7 -6 -11 0.085


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.482
_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_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      149.99(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0307969
_diffrn_orient_matrix_ub_12      0.0122833
_diffrn_orient_matrix_ub_13      0.0629737
_diffrn_orient_matrix_ub_21      -0.1092674
_diffrn_orient_matrix_ub_22      0.0220233
_diffrn_orient_matrix_ub_23      -0.0189478
_diffrn_orient_matrix_ub_31      0.0050712
_diffrn_orient_matrix_ub_32      -0.0855792
_diffrn_orient_matrix_ub_33      0.0249256
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_number            78880
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.6679
_diffrn_reflns_theta_max         73.6941
_diffrn_reflns_theta_full        74.3338
_diffrn_measured_fraction_theta_full 0.9779
_diffrn_measured_fraction_theta_max 0.9897
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_number_total             22585
_reflns_number_gt                20053
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+1.8868P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         22585
_refine_ls_number_parameters     1250
_refine_ls_number_restraints     3
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.044

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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
Zn1 Zn 0.78858(2) 0.21732(2) 0.52939(2) 0.02815(5) Uani 1 d . .
Zn2 Zn 0.74548(2) -0.26176(2) 0.97017(2) 0.03285(6) Uani 1 d . .
Si1 Si 0.55320(3) 0.16418(2) 0.30038(2) 0.02754(8) Uani 1 d . .
Si2 Si 0.39489(3) 0.30673(2) 0.32112(2) 0.02839(9) Uani 1 d . .
Si3 Si 1.03808(3) -0.31687(3) 1.22680(2) 0.03166(9) Uani 1 d . .
Si4 Si 0.84230(3) -0.19404(2) 1.23806(2) 0.02720(8) Uani 1 d . .
Al1 Al 0.59665(3) 0.23992(2) 0.38902(2) 0.02121(8) Uani 1 d . .
Al2 Al 0.87902(3) -0.25925(2) 1.12726(2) 0.02265(8) Uani 1 d . .
O1 O 0.44809(8) 0.23521(7) 0.29153(5) 0.0317(2) Uani 1 d . .
O2 O 0.64934(8) 0.18071(6) 0.46699(5) 0.0285(2) Uani 1 d . .
O3 O 0.67980(8) 0.28422(6) 0.41376(5) 0.0293(2) Uani 1 d . .
O4 O 0.95647(9) -0.25120(8) 1.25252(5) 0.0386(3) Uani 1 d . .
O5 O 0.84503(8) -0.20832(6) 1.04529(5) 0.0309(2) Uani 1 d . .
O6 O 0.82815(8) -0.31858(6) 1.09375(5) 0.0287(2) Uani 1 d . .
N1 N 0.63743(9) 0.19361(7) 0.32955(5) 0.0246(2) Uani 1 d . .
N2 N 0.46613(9) 0.29146(7) 0.38432(5) 0.0224(2) Uani 1 d . .
N3 N 0.79677(10) 0.17194(8) 0.61575(6) 0.0302(3) Uani 1 d . .
N4 N 0.90015(9) 0.25407(8) 0.51777(6) 0.0298(3) Uani 1 d . .
N5 N 1.00720(9) -0.29541(7) 1.15049(6) 0.0269(2) Uani 1 d . .
N6 N 0.79749(9) -0.21661(7) 1.17992(5) 0.0227(2) Uani 1 d . .
N7 N 0.78067(11) -0.22287(9) 0.88756(6) 0.0364(3) Uani 1 d . .
N8 N 0.64086(10) -0.29795(9) 0.95748(6) 0.0341(3) Uani 1 d . .
C1 C 0.73812(11) 0.17972(9) 0.31153(7) 0.0279(3) Uani 1 d . .
C2 C 0.81245(14) 0.11090(10) 0.34111(8) 0.0389(4) Uani 1 d . .
C3 C 0.90947(15) 0.10106(13) 0.32371(10) 0.0539(5) Uani 1 d . .
H3 H 0.9594 0.0543 0.3431 0.065 Uiso 1 calc . .
C4 C 0.93525(14) 0.15728(14) 0.27904(11) 0.0565(5) Uani 1 d . .
H4 H 1.0021 0.1497 0.2682 0.068 Uiso 1 calc . .
C5 C 0.86238(14) 0.22468(12) 0.25035(9) 0.0451(4) Uani 1 d . .
H5 H 0.88 0.2637 0.2198 0.054 Uiso 1 calc . .
C6 C 0.76394(12) 0.23700(9) 0.26505(7) 0.0319(3) Uani 1 d . .
C7 C 0.79005(16) 0.04683(10) 0.39136(9) 0.0464(4) Uani 1 d . .
H7 H 0.7187 0.0656 0.4007 0.056 Uiso 1 calc . .
C8 C 0.8079(2) -0.02602(12) 0.37045(12) 0.0676(7) Uani 1 d . .
H8C H 0.8782 -0.0472 0.3632 0.101 Uiso 1 calc . .
H8B H 0.7695 -0.0127 0.3326 0.101 Uiso 1 calc . .
H8A H 0.7873 -0.0648 0.4022 0.101 Uiso 1 calc . .
C9 C 0.8507(2) 0.02767(13) 0.44998(10) 0.0665(7) Uani 1 d . .
H9C H 0.8411 0.0752 0.4616 0.1 Uiso 1 calc . .
H9B H 0.9207 0.0048 0.443 0.1 Uiso 1 calc . .
H9A H 0.8291 -0.0092 0.4829 0.1 Uiso 1 calc . .
C10 C 0.68659(12) 0.31197(9) 0.23163(8) 0.0341(3) Uani 1 d . .
H10 H 0.6205 0.3046 0.2403 0.041 Uiso 1 calc . .
C11 C 0.69771(15) 0.33214(11) 0.16253(8) 0.0438(4) Uani 1 d . .
H11C H 0.7016 0.2873 0.1484 0.066 Uiso 1 calc . .
H11B H 0.7581 0.3462 0.1522 0.066 Uiso 1 calc . .
H11A H 0.6406 0.3759 0.1426 0.066 Uiso 1 calc . .
C12 C 0.68792(18) 0.37884(11) 0.25557(9) 0.0501(5) Uani 1 d . .
H12C H 0.7514 0.3883 0.247 0.075 Uiso 1 calc . .
H12B H 0.6786 0.3655 0.2997 0.075 Uiso 1 calc . .
H12A H 0.6346 0.4256 0.2353 0.075 Uiso 1 calc . .
C13 C 0.59328(15) 0.14435(11) 0.22631(8) 0.0419(4) Uani 1 d . .
H13C H 0.6078 0.1893 0.1987 0.063 Uiso 1 calc . .
H13B H 0.5405 0.1343 0.2081 0.063 Uiso 1 calc . .
H13A H 0.6527 0.0989 0.2331 0.063 Uiso 1 calc . .
C14 C 0.52862(17) 0.07845(11) 0.35512(9) 0.0464(4) Uani 1 d . .
H14C H 0.4703 0.0711 0.3408 0.07 Uiso 1 calc . .
H14B H 0.5169 0.0871 0.3955 0.07 Uiso 1 calc . .
H14A H 0.5857 0.0322 0.3577 0.07 Uiso 1 calc . .
C15 C 0.39024(16) 0.39606(11) 0.25829(8) 0.0458(4) Uani 1 d . .
H15C H 0.3581 0.3958 0.2218 0.069 Uiso 1 calc . .
H15B H 0.4575 0.3974 0.2489 0.069 Uiso 1 calc . .
H15A H 0.3527 0.4419 0.2712 0.069 Uiso 1 calc . .
C16 C 0.26638(14) 0.30911(16) 0.34092(11) 0.0571(6) Uani 1 d . .
H16C H 0.2662 0.2574 0.3649 0.086 Uiso 1 calc . .
H16B H 0.2262 0.3254 0.3034 0.086 Uiso 1 calc . .
H16A H 0.239 0.3458 0.3649 0.086 Uiso 1 calc . .
C17 C 0.43254(12) 0.31998(9) 0.43642(7) 0.0291(3) Uani 1 d . .
C18 C 0.40977(15) 0.27062(10) 0.49040(8) 0.0407(4) Uani 1 d . .
C19 C 0.3909(2) 0.29673(14) 0.54241(10) 0.0683(7) Uani 1 d . .
H19 H 0.3763 0.2639 0.5792 0.082 Uiso 1 calc . .
C20 C 0.3929(3) 0.36931(16) 0.54178(11) 0.0824(10) Uani 1 d . .
H20 H 0.3817 0.3852 0.578 0.099 Uiso 1 calc . .
C21 C 0.4112(2) 0.41789(13) 0.48861(10) 0.0637(7) Uani 1 d . .
H21 H 0.4099 0.4684 0.4879 0.076 Uiso 1 calc . .
C22 C 0.43165(15) 0.39477(10) 0.43558(8) 0.0386(4) Uani 1 d . .
C23 C 0.40476(15) 0.19078(11) 0.49378(9) 0.0437(4) Uani 1 d . .
H23 H 0.4255 0.1801 0.4538 0.052 Uiso 1 calc . .
C24 C 0.47252(18) 0.12648(13) 0.54427(12) 0.0607(6) Uani 1 d . .
H24C H 0.4487 0.1327 0.5842 0.091 Uiso 1 calc . .
H24B H 0.5397 0.1295 0.5395 0.091 Uiso 1 calc . .
H24A H 0.4725 0.076 0.5415 0.091 Uiso 1 calc . .
C25 C 0.29883(19) 0.18922(16) 0.50417(13) 0.0663(6) Uani 1 d . .
H25C H 0.2543 0.2329 0.4739 0.099 Uiso 1 calc . .
H25B H 0.2799 0.1933 0.5453 0.099 Uiso 1 calc . .
H25A H 0.2944 0.1405 0.5 0.099 Uiso 1 calc . .
C26 C 0.45100(15) 0.45217(9) 0.37910(8) 0.0400(4) Uani 1 d . .
H26 H 0.4685 0.4255 0.3463 0.048 Uiso 1 calc . .
C27 C 0.5376(2) 0.47952(14) 0.38761(13) 0.0652(6) Uani 1 d . .
H27C H 0.5975 0.4347 0.3994 0.098 Uiso 1 calc . .
H27B H 0.5229 0.506 0.4197 0.098 Uiso 1 calc . .
H27A H 0.5479 0.5153 0.3492 0.098 Uiso 1 calc . .
C28 C 0.35730(19) 0.52162(11) 0.35697(11) 0.0576(5) Uani 1 d . .
H28C H 0.3401 0.551 0.3871 0.086 Uiso 1 calc . .
H28B H 0.3029 0.503 0.3519 0.086 Uiso 1 calc . .
H28A H 0.3692 0.5552 0.3178 0.086 Uiso 1 calc . .
C29 C 0.69712(11) 0.22867(9) 0.46437(6) 0.0267(3) Uani 1 d . .
C30 C 0.86883(12) 0.17353(10) 0.64938(7) 0.0343(3) Uani 1 d . .
C31 C 0.94005(13) 0.20885(11) 0.62585(8) 0.0379(4) Uani 1 d . .
H31 H 0.9859 0.2063 0.6552 0.045 Uiso 1 calc . .
C32 C 0.95425(12) 0.24764(10) 0.56532(8) 0.0342(3) Uani 1 d . .
C33 C 0.87466(15) 0.13435(13) 0.71728(8) 0.0483(5) Uani 1 d . .
H33C H 0.89 0.0784 0.7244 0.072 Uiso 1 calc . .
H33B H 0.8112 0.1549 0.7351 0.072 Uiso 1 calc . .
H33A H 0.9265 0.1444 0.7364 0.072 Uiso 1 calc . .
C34 C 1.03513(15) 0.28409(13) 0.55444(10) 0.0484(5) Uani 1 d . .
H34C H 1.0078 0.339 0.5321 0.073 Uiso 1 calc . .
H34B H 1.0863 0.2579 0.5304 0.073 Uiso 1 calc . .
H34A H 1.064 0.2791 0.5937 0.073 Uiso 1 calc . .
C35 C 0.72185(11) 0.14055(9) 0.64557(7) 0.0289(3) Uani 1 d . .
C36 C 0.63931(13) 0.18922(10) 0.66580(9) 0.0382(4) Uani 1 d . .
C37 C 0.56719(13) 0.15859(11) 0.69523(9) 0.0418(4) Uani 1 d . .
H37 H 0.5111 0.1914 0.7094 0.05 Uiso 1 calc . .
C38 C 0.57471(13) 0.08182(11) 0.70444(8) 0.0358(3) Uani 1 d . .
C39 C 0.65629(13) 0.03529(9) 0.68239(8) 0.0346(3) Uani 1 d . .
H39 H 0.6617 -0.0173 0.6876 0.041 Uiso 1 calc . .
C40 C 0.73050(12) 0.06337(10) 0.65289(7) 0.0329(3) Uani 1 d . .
C41 C 0.62810(18) 0.27339(12) 0.65630(14) 0.0621(6) Uani 1 d . .
H41C H 0.5701 0.2968 0.6776 0.093 Uiso 1 calc . .
H41B H 0.6198 0.3005 0.6126 0.093 Uiso 1 calc . .
H41A H 0.6871 0.2776 0.6726 0.093 Uiso 1 calc . .
C42 C 0.49568(16) 0.05013(13) 0.73743(10) 0.0499(5) Uani 1 d . .
H42C H 0.524 -0.0059 0.7557 0.075 Uiso 1 calc . .
H42B H 0.4422 0.0605 0.7084 0.075 Uiso 1 calc . .
H42A H 0.4697 0.0752 0.7696 0.075 Uiso 1 calc . .
C43 C 0.81755(16) 0.01089(13) 0.62954(13) 0.0585(6) Uani 1 d . .
H43C H 0.8779 0.0052 0.6508 0.088 Uiso 1 calc . .
H43B H 0.8225 0.0332 0.5856 0.088 Uiso 1 calc . .
H43A H 0.809 -0.04 0.637 0.088 Uiso 1 calc . .
C44 C 0.92078(11) 0.29190(9) 0.45657(7) 0.0293(3) Uani 1 d . .
C45 C 0.86648(12) 0.36931(9) 0.42994(8) 0.0340(3) Uani 1 d . .
C46 C 0.88266(14) 0.40349(10) 0.36927(8) 0.0397(4) Uani 1 d . .
H46 H 0.8462 0.4562 0.3509 0.048 Uiso 1 calc . .
C47 C 0.95018(14) 0.36305(11) 0.33499(8) 0.0397(4) Uani 1 d . .
C48 C 1.00194(14) 0.28605(11) 0.36265(9) 0.0413(4) Uani 1 d . .
H48 H 1.0484 0.2575 0.3397 0.05 Uiso 1 calc . .
C49 C 0.98801(13) 0.24946(10) 0.42280(8) 0.0367(3) Uani 1 d . .
C50 C 0.79122(16) 0.41403(11) 0.46604(10) 0.0488(4) Uani 1 d . .
H50C H 0.8236 0.4149 0.5022 0.073 Uiso 1 calc . .
H50B H 0.7402 0.3891 0.4789 0.073 Uiso 1 calc . .
H50A H 0.7609 0.4672 0.4406 0.073 Uiso 1 calc . .
C51 C 0.96723(19) 0.40055(14) 0.26903(10) 0.0562(5) Uani 1 d . .
H51C H 1.0346 0.4032 0.2652 0.084 Uiso 1 calc . .
H51B H 0.9202 0.453 0.2557 0.084 Uiso 1 calc . .
H51A H 0.9579 0.3698 0.2435 0.084 Uiso 1 calc . .
C52 C 1.04412(17) 0.16489(11) 0.45110(11) 0.0532(5) Uani 1 d . .
H52C H 1.0769 0.1588 0.4894 0.08 Uiso 1 calc . .
H52B H 1.0936 0.1462 0.4228 0.08 Uiso 1 calc . .
H52A H 0.9981 0.1348 0.4595 0.08 Uiso 1 calc . .
C53 C 1.07961(11) -0.30520(9) 1.10436(7) 0.0287(3) Uani 1 d . .
C54 C 1.11548(13) -0.24361(10) 1.07409(8) 0.0371(3) Uani 1 d . .
C55 C 1.18276(15) -0.25303(13) 1.02815(10) 0.0479(4) Uani 1 d . .
H55 H 1.2066 -0.2115 1.0074 0.057 Uiso 1 calc . .
C56 C 1.21566(16) -0.32125(14) 1.01206(10) 0.0524(5) Uani 1 d . .
H56 H 1.262 -0.3268 0.9808 0.063 Uiso 1 calc . .
C57 C 1.18057(15) -0.38117(12) 1.04181(9) 0.0469(4) Uani 1 d . .
H57 H 1.2032 -0.4281 1.0306 0.056 Uiso 1 calc . .
C58 C 1.11258(12) -0.37483(10) 1.08798(8) 0.0336(3) Uani 1 d . .
C59 C 1.08049(16) -0.16658(11) 1.08903(10) 0.0478(5) Uani 1 d . .
H59 H 1.0471 -0.1746 1.129 0.057 Uiso 1 calc . .
C60 C 1.0043(2) -0.10596(12) 1.04092(14) 0.0678(7) Uani 1 d . .
H60C H 0.9493 -0.1251 1.0381 0.102 Uiso 1 calc . .
H60B H 1.0352 -0.0963 1.0012 0.102 Uiso 1 calc . .
H60A H 0.9796 -0.0577 1.0526 0.102 Uiso 1 calc . .
C61 C 1.1661(2) -0.13701(17) 1.09596(16) 0.0773(8) Uani 1 d . .
H61C H 1.1962 -0.1237 1.0563 0.116 Uiso 1 calc . .
H61B H 1.2157 -0.1775 1.1253 0.116 Uiso 1 calc . .
H61A H 1.141 -0.091 1.1106 0.116 Uiso 1 calc . .
C62 C 1.07828(13) -0.44385(9) 1.11914(9) 0.0389(4) Uani 1 d . .
H62 H 1.0278 -0.4283 1.1492 0.047 Uiso 1 calc . .
C63 C 1.16411(17) -0.51229(12) 1.15457(11) 0.0583(5) Uani 1 d . .
H63C H 1.1929 -0.4963 1.1843 0.087 Uiso 1 calc . .
H63B H 1.2145 -0.529 1.1261 0.087 Uiso 1 calc . .
H63A H 1.1398 -0.5553 1.176 0.087 Uiso 1 calc . .
C64 C 1.02998(16) -0.46863(11) 1.07397(11) 0.0508(5) Uani 1 d . .
H64C H 1.0788 -0.4862 1.045 0.076 Uiso 1 calc . .
H64B H 0.9751 -0.4246 1.0518 0.076 Uiso 1 calc . .
H64A H 1.0052 -0.511 1.0963 0.076 Uiso 1 calc . .
C65 C 1.16412(14) -0.31502(15) 1.23813(10) 0.0541(5) Uani 1 d . .
H65C H 1.1754 -0.3203 1.2812 0.081 Uiso 1 calc . .
H65B H 1.171 -0.2658 1.2128 0.081 Uiso 1 calc . .
H65A H 1.2126 -0.358 1.2264 0.081 Uiso 1 calc . .
C66 C 1.0275(2) -0.41162(13) 1.27368(10) 0.0609(6) Uani 1 d . .
H66C H 0.9637 -0.4155 1.2647 0.091 Uiso 1 calc . .
H66B H 1.0326 -0.4155 1.3171 0.091 Uiso 1 calc . .
H66A H 1.0808 -0.4537 1.264 0.091 Uiso 1 calc . .
C67 C 0.8514(2) -0.09468(12) 1.21757(11) 0.0578(6) Uani 1 d . .
H67C H 0.8879 -0.0857 1.1799 0.087 Uiso 1 calc . .
H67B H 0.8861 -0.0891 1.2507 0.087 Uiso 1 calc . .
H67A H 0.785 -0.0569 1.2113 0.087 Uiso 1 calc . .
C68 C 0.77080(14) -0.20937(13) 1.30823(8) 0.0443(4) Uani 1 d . .
H68C H 0.7865 -0.1832 1.3356 0.066 Uiso 1 calc . .
H68B H 0.7879 -0.265 1.3288 0.066 Uiso 1 calc . .
H68A H 0.7001 -0.1881 1.2974 0.066 Uiso 1 calc . .
C69 C 0.69397(11) -0.20047(8) 1.16790(6) 0.0241(3) Uani 1 d . .
C70 C 0.64889(11) -0.25823(9) 1.19334(7) 0.0284(3) Uani 1 d . .
C71 C 0.55008(13) -0.24275(11) 1.17969(9) 0.0393(4) Uani 1 d . .
H71 H 0.5199 -0.2816 1.1966 0.047 Uiso 1 calc . .
C72 C 0.49430(14) -0.17216(12) 1.14210(10) 0.0477(4) Uani 1 d . .
H72 H 0.4263 -0.1623 1.134 0.057 Uiso 1 calc . .
C73 C 0.53860(14) -0.11629(11) 1.11653(9) 0.0433(4) Uani 1 d . .
H73 H 0.5004 -0.0681 1.0903 0.052 Uiso 1 calc . .
C74 C 0.63789(12) -0.12863(9) 1.12813(7) 0.0310(3) Uani 1 d . .
C75 C 0.70558(13) -0.33810(9) 1.23442(7) 0.0333(3) Uani 1 d . .
H75 H 0.7748 -0.3392 1.2399 0.04 Uiso 1 calc . .
C76 C 0.66139(16) -0.35466(11) 1.29755(8) 0.0448(4) Uani 1 d . .
H76C H 0.595 -0.3575 1.2937 0.067 Uiso 1 calc . .
H76B H 0.6576 -0.3131 1.3157 0.067 Uiso 1 calc . .
H76A H 0.7032 -0.4041 1.3238 0.067 Uiso 1 calc . .
C77 C 0.70965(19) -0.40257(11) 1.20606(10) 0.0525(5) Uani 1 d . .
H77C H 0.74 -0.3932 1.1662 0.079 Uiso 1 calc . .
H77B H 0.6426 -0.4033 1.2009 0.079 Uiso 1 calc . .
H77A H 0.7489 -0.4525 1.2329 0.079 Uiso 1 calc . .
C78 C 0.68134(13) -0.06444(9) 1.09765(8) 0.0374(4) Uani 1 d . .
H78 H 0.7536 -0.0843 1.1083 0.045 Uiso 1 calc . .
C79 C 0.63500(16) 0.00646(10) 1.12127(10) 0.0489(5) Uani 1 d . .
H79C H 0.6399 -0.0096 1.166 0.073 Uiso 1 calc . .
H79B H 0.5654 0.03 1.1079 0.073 Uiso 1 calc . .
H79A H 0.67 0.0443 1.1051 0.073 Uiso 1 calc . .
C80 C 0.66893(18) -0.04023(12) 1.02778(9) 0.0559(5) Uani 1 d . .
H80C H 0.5986 -0.0181 1.0161 0.084 Uiso 1 calc . .
H80B H 0.6984 -0.0857 1.0128 0.084 Uiso 1 calc . .
H80A H 0.7019 -0.0014 1.0099 0.084 Uiso 1 calc . .
C81 C 0.81241(11) -0.26348(9) 1.04310(6) 0.0286(3) Uani 1 d . .
C82 C 0.73829(14) -0.23186(11) 0.84125(7) 0.0407(4) Uani 1 d . .
C83 C 0.66469(14) -0.26715(13) 0.84847(8) 0.0447(4) Uani 1 d . .
H83 H 0.642 -0.2711 0.8118 0.054 Uiso 1 calc . .
C84 C 0.61932(13) -0.29751(12) 0.90144(8) 0.0400(4) Uani 1 d . .
C85 C 0.77200(18) -0.20421(14) 0.77721(8) 0.0529(5) Uani 1 d . .
H85C H 0.8403 -0.2356 0.7737 0.079 Uiso 1 calc . .
H85B H 0.7682 -0.1498 0.7685 0.079 Uiso 1 calc . .
H85A H 0.7294 -0.2093 0.7479 0.079 Uiso 1 calc . .
C86 C 0.54146(17) -0.33240(15) 0.89383(9) 0.0536(5) Uani 1 d . .
H86C H 0.4789 -0.3052 0.9092 0.08 Uiso 1 calc . .
H86B H 0.5621 -0.3873 0.9169 0.08 Uiso 1 calc . .
H86A H 0.5328 -0.3273 0.8505 0.08 Uiso 1 calc . .
C87 C 0.85557(14) -0.18615(10) 0.87744(7) 0.0364(4) Uani 1 d . .
C88 C 0.95411(14) -0.23256(11) 0.88704(8) 0.0391(4) Uani 1 d . .
C89 C 1.02671(19) -0.19737(15) 0.88140(10) 0.0572(6) Uani 1 d . .
H89 H 1.0938 -0.2288 0.889 0.069 Uiso 1 calc . .
C90 C 1.0039(3) -0.11817(19) 0.86508(12) 0.0771(9) Uani 1 d . .
C91 C 0.9066(3) -0.07368(15) 0.85635(11) 0.0787(10) Uani 1 d . .
H91 H 0.8907 -0.0189 0.8454 0.094 Uiso 1 calc . .
C92 C 0.8294(2) -0.10560(12) 0.86286(9) 0.0553(6) Uani 1 d . .
C93 C 0.98257(16) -0.31947(12) 0.90324(10) 0.0506(5) Uani 1 d . .
H93C H 0.9625 -0.3344 0.8697 0.076 Uiso 1 calc . .
H93B H 0.9495 -0.3385 0.9404 0.076 Uiso 1 calc . .
H93A H 1.0542 -0.3421 0.9102 0.076 Uiso 1 calc . .
C94 C 1.0984(12) -0.0916(10) 0.8601(5) 0.088(3) Uani 0.68(3) d A 1
H94A H 1.1246 -0.0882 0.8192 0.132 Uiso 0.68(3) calc A 1
H94B H 1.1486 -0.1294 0.8905 0.132 Uiso 0.68(3) calc A 1
H94C H 1.0807 -0.0408 0.8676 0.132 Uiso 0.68(3) calc A 1
C94A C 1.0569(18) -0.0584(13) 0.8476(8) 0.068(4) Uani 0.32(3) d A 2
H94D H 1.0786 -0.0531 0.8055 0.103 Uiso 0.32(3) calc A 2
H94E H 1.1144 -0.0749 0.8752 0.103 Uiso 0.32(3) calc A 2
H94F H 1.012 -0.0085 0.8508 0.103 Uiso 0.32(3) calc A 2
C95 C 0.7231(3) -0.05559(15) 0.85575(12) 0.0871(11) Uani 1 d . .
H95C H 0.69 -0.0658 0.8244 0.131 Uiso 1 calc . .
H95B H 0.7194 -0.0009 0.8436 0.131 Uiso 1 calc . .
H95A H 0.6906 -0.0675 0.8947 0.131 Uiso 1 calc . .
C96 C 0.58499(12) -0.32653(9) 1.00783(7) 0.0306(3) Uani 1 d . .
C97 C 0.49633(13) -0.27683(10) 1.02077(8) 0.0356(3) Uani 1 d . .
C98 C 0.44255(13) -0.30531(11) 1.06923(9) 0.0427(4) Uani 1 d . .
H98 H 0.3817 -0.2716 1.078 0.051 Uiso 1 calc . .
C99 C 0.47519(16) -0.38142(12) 1.10511(9) 0.0473(4) Uani 1 d . .
C100 C 0.56582(18) -0.42848(11) 1.09258(10) 0.0534(5) Uani 1 d . .
H100 H 0.59 -0.4806 1.1173 0.064 Uiso 1 calc . .
C101 C 0.62249(15) -0.40180(10) 1.04493(9) 0.0443(4) Uani 1 d . .
C102 C 0.45810(18) -0.19338(12) 0.98324(11) 0.0613(6) Uani 1 d . .
H10C H 0.5035 -0.1662 0.9881 0.092 Uiso 1 calc . .
H10B H 0.3928 -0.1688 0.997 0.092 Uiso 1 calc . .
H10A H 0.4532 -0.1909 0.9401 0.092 Uiso 1 calc . .
C103 C 0.4138(2) -0.41052(18) 1.15698(13) 0.0778(8) Uani 1 d . .
H10F H 0.3452 -0.3948 1.1425 0.117 Uiso 1 calc . .
H10E H 0.4168 -0.3885 1.1904 0.117 Uiso 1 calc . .
H10D H 0.4398 -0.4671 1.1717 0.117 Uiso 1 calc . .
C104 C 0.7240(2) -0.45310(15) 1.03469(13) 0.0769(8) Uani 1 d . .
H10I H 0.7743 -0.4339 1.0456 0.115 Uiso 1 calc . .
H10H H 0.7294 -0.4523 0.9916 0.115 Uiso 1 calc . .
H10G H 0.734 -0.5062 1.0602 0.115 Uiso 1 calc . .
C1S C 0.9851(7) 0.5025(6) 0.4642(5) 0.057(2) Uani 0.5 d B -1
H1S H 0.9293 0.5285 0.437 0.069 Uiso 0.5 calc B -1
C2S C 1.0733(6) 0.4610(5) 0.4443(3) 0.0542(18) Uani 0.5 d B -1
H2S H 1.0779 0.4604 0.4029 0.065 Uiso 0.5 calc B -1
C3S C 1.1544(4) 0.4208(3) 0.4830(2) 0.0479(11) Uani 0.5 d B -1
H3S H 1.2144 0.3922 0.4689 0.057 Uiso 0.5 calc B -1
C4S C 1.1463(4) 0.4232(3) 0.5427(2) 0.0537(10) Uani 0.5 d B -1
H4S H 1.2011 0.3946 0.5703 0.064 Uiso 0.5 calc B -1
C5S C 1.0608(4) 0.4657(4) 0.5633(2) 0.0554(11) Uani 0.5 d B -1
H5S H 1.0583 0.4673 0.6045 0.067 Uiso 0.5 calc B -1
C6S C 0.9787(6) 0.5059(6) 0.5253(5) 0.055(2) Uani 0.5 d B -1
C7S C 0.8867(6) 0.5541(7) 0.5473(5) 0.085(4) Uani 0.5 d B -1
H7S1 H 0.8521 0.5203 0.5734 0.128 Uiso 0.5 calc B -1
H7S2 H 0.8437 0.5895 0.5123 0.128 Uiso 0.5 calc B -1
H7S3 H 0.9038 0.5842 0.5708 0.128 Uiso 0.5 calc B -1



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.

 The toluene solvate is on an inversion centre and was modelled as a full
 molecule at 50% occupancy.
 One of the ortho-Me groups of a Mes substituent is disordered and was 
 modelled over two positions with SADI restraints applied.

;
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
Zn1 N3 1.9098(13) . ?
Zn1 N4 1.9160(13) . ?
Zn1 C29 1.9641(14) . ?
Zn2 N8 1.9074(14) . ?
Zn2 N7 1.9207(14) . ?
Zn2 C81 1.9640(15) . ?
Si1 O1 1.6447(12) . ?
Si1 N1 1.7224(13) . ?
Si1 C13 1.8577(17) . ?
Si1 C14 1.8676(18) . ?
Si2 O1 1.6394(12) . ?
Si2 N2 1.7240(12) . ?
Si2 C16 1.8570(19) . ?
Si2 C15 1.8682(19) . ?
Si3 O4 1.6339(12) . ?
Si3 N5 1.7273(13) . ?
Si3 C65 1.853(2) . ?
Si3 C66 1.860(2) . ?
Si4 O4 1.6382(12) . ?
Si4 N6 1.7267(12) . ?
Si4 C68 1.8513(18) . ?
Si4 C67 1.857(2) . ?
Al1 N1 1.7966(13) . ?
Al1 N2 1.8039(12) . ?
Al1 O3 1.8587(11) . ?
Al1 O2 1.8679(11) . ?
Al1 C29 2.2352(15) . ?
Al2 N5 1.7967(13) . ?
Al2 N6 1.8027(12) . ?
Al2 O5 1.8602(11) . ?
Al2 O6 1.8682(11) . ?
Al2 C81 2.2358(15) . ?
O2 C29 1.2917(18) . ?
O3 C29 1.2970(18) . ?
O5 C81 1.292(2) . ?
O6 C81 1.2938(19) . ?
N1 C1 1.4361(19) . ?
N2 C17 1.4419(18) . ?
N3 C30 1.339(2) . ?
N3 C35 1.435(2) . ?
N4 C32 1.330(2) . ?
N4 C44 1.439(2) . ?
N5 C53 1.4405(19) . ?
N6 C69 1.4420(18) . ?
N7 C82 1.332(2) . ?
N7 C87 1.432(2) . ?
N8 C84 1.335(2) . ?
N8 C96 1.437(2) . ?
C1 C2 1.410(2) . ?
C1 C6 1.413(2) . ?
C2 C3 1.390(3) . ?
C2 C7 1.519(2) . ?
C3 C4 1.379(3) . ?
C3 H3 0.95 . ?
C4 C5 1.380(3) . ?
C4 H4 0.95 . ?
C5 C6 1.389(2) . ?
C5 H5 0.95 . ?
C6 C10 1.519(2) . ?
C7 C9 1.533(3) . ?
C7 C8 1.534(3) . ?
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 1.527(2) . ?
C10 C12 1.528(3) . ?
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 C18 1.411(2) . ?
C17 C22 1.413(2) . ?
C18 C19 1.396(3) . ?
C18 C23 1.522(3) . ?
C19 C20 1.385(4) . ?
C19 H19 0.95 . ?
C20 C21 1.368(3) . ?
C20 H20 0.95 . ?
C21 C22 1.390(3) . ?
C21 H21 0.95 . ?
C22 C26 1.509(2) . ?
C23 C24 1.529(3) . ?
C23 C25 1.530(3) . ?
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(3) . ?
C26 C28 1.537(3) . ?
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 . ?
C30 C31 1.395(2) . ?
C30 C33 1.512(2) . ?
C31 C32 1.406(2) . ?
C31 H31 0.95 . ?
C32 C34 1.505(2) . ?
C33 H33C 0.98 . ?
C33 H33B 0.98 . ?
C33 H33A 0.98 . ?
C34 H34C 0.98 . ?
C34 H34B 0.98 . ?
C34 H34A 0.98 . ?
C35 C40 1.393(2) . ?
C35 C36 1.394(2) . ?
C36 C37 1.390(3) . ?
C36 C41 1.508(3) . ?
C37 C38 1.383(3) . ?
C37 H37 0.95 . ?
C38 C39 1.386(2) . ?
C38 C42 1.511(2) . ?
C39 C40 1.392(2) . ?
C39 H39 0.95 . ?
C40 C43 1.503(2) . ?
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 C49 1.393(2) . ?
C44 C45 1.396(2) . ?
C45 C46 1.393(3) . ?
C45 C50 1.507(2) . ?
C46 C47 1.384(3) . ?
C46 H46 0.95 . ?
C47 C48 1.386(3) . ?
C47 C51 1.514(3) . ?
C48 C49 1.386(3) . ?
C48 H48 0.95 . ?
C49 C52 1.512(2) . ?
C50 H50C 0.98 . ?
C50 H50B 0.98 . ?
C50 H50A 0.98 . ?
C51 H51C 0.98 . ?
C51 H51B 0.98 . ?
C51 H51A 0.98 . ?
C52 H52C 0.98 . ?
C52 H52B 0.98 . ?
C52 H52A 0.98 . ?
C53 C58 1.406(2) . ?
C53 C54 1.411(2) . ?
C54 C55 1.391(3) . ?
C54 C59 1.519(2) . ?
C55 C56 1.379(3) . ?
C55 H55 0.95 . ?
C56 C57 1.376(3) . ?
C56 H56 0.95 . ?
C57 C58 1.395(3) . ?
C57 H57 0.95 . ?
C58 C62 1.518(2) . ?
C59 C60 1.531(3) . ?
C59 C61 1.538(3) . ?
C59 H59 1 . ?
C60 H60C 0.98 . ?
C60 H60B 0.98 . ?
C60 H60A 0.98 . ?
C61 H61C 0.98 . ?
C61 H61B 0.98 . ?
C61 H61A 0.98 . ?
C62 C64 1.533(3) . ?
C62 C63 1.534(3) . ?
C62 H62 1 . ?
C63 H63C 0.98 . ?
C63 H63B 0.98 . ?
C63 H63A 0.98 . ?
C64 H64C 0.98 . ?
C64 H64B 0.98 . ?
C64 H64A 0.98 . ?
C65 H65C 0.98 . ?
C65 H65B 0.98 . ?
C65 H65A 0.98 . ?
C66 H66C 0.98 . ?
C66 H66B 0.98 . ?
C66 H66A 0.98 . ?
C67 H67C 0.98 . ?
C67 H67B 0.98 . ?
C67 H67A 0.98 . ?
C68 H68C 0.98 . ?
C68 H68B 0.98 . ?
C68 H68A 0.98 . ?
C69 C70 1.415(2) . ?
C69 C74 1.418(2) . ?
C70 C71 1.387(2) . ?
C70 C75 1.527(2) . ?
C71 C72 1.383(3) . ?
C71 H71 0.95 . ?
C72 C73 1.379(3) . ?
C72 H72 0.95 . ?
C73 C74 1.395(2) . ?
C73 H73 0.95 . ?
C74 C78 1.519(2) . ?
C75 C77 1.528(2) . ?
C75 C76 1.529(2) . ?
C75 H75 1 . ?
C76 H76C 0.98 . ?
C76 H76B 0.98 . ?
C76 H76A 0.98 . ?
C77 H77C 0.98 . ?
C77 H77B 0.98 . ?
C77 H77A 0.98 . ?
C78 C79 1.533(3) . ?
C78 C80 1.536(2) . ?
C78 H78 1 . ?
C79 H79C 0.98 . ?
C79 H79B 0.98 . ?
C79 H79A 0.98 . ?
C80 H80C 0.98 . ?
C80 H80B 0.98 . ?
C80 H80A 0.98 . ?
C82 C83 1.400(3) . ?
C82 C85 1.512(2) . ?
C83 C84 1.401(3) . ?
C83 H83 0.95 . ?
C84 C86 1.511(3) . ?
C85 H85C 0.98 . ?
C85 H85B 0.98 . ?
C85 H85A 0.98 . ?
C86 H86C 0.98 . ?
C86 H86B 0.98 . ?
C86 H86A 0.98 . ?
C87 C88 1.395(3) . ?
C87 C92 1.396(3) . ?
C88 C89 1.388(3) . ?
C88 C93 1.506(3) . ?
C89 C90 1.374(4) . ?
C89 H89 0.95 . ?
C90 C91 1.370(5) . ?
C90 C94A 1.511(10) . ?
C90 C94 1.577(8) . ?
C91 C92 1.404(4) . ?
C91 H91 0.95 . ?
C92 C95 1.504(4) . ?
C93 H93C 0.98 . ?
C93 H93B 0.98 . ?
C93 H93A 0.98 . ?
C94 H94A 0.98 . ?
C94 H94B 0.98 . ?
C94 H94C 0.98 . ?
C94A H94D 0.98 . ?
C94A H94E 0.98 . ?
C94A H94F 0.98 . ?
C95 H95C 0.98 . ?
C95 H95B 0.98 . ?
C95 H95A 0.98 . ?
C96 C101 1.386(2) . ?
C96 C97 1.391(2) . ?
C97 C98 1.389(3) . ?
C97 C102 1.507(2) . ?
C98 C99 1.384(3) . ?
C98 H98 0.95 . ?
C99 C100 1.386(3) . ?
C99 C103 1.513(3) . ?
C100 C101 1.393(3) . ?
C100 H100 0.95 . ?
C101 C104 1.516(3) . ?
C102 H10C 0.98 . ?
C102 H10B 0.98 . ?
C102 H10A 0.98 . ?
C103 H10F 0.98 . ?
C103 H10E 0.98 . ?
C103 H10D 0.98 . ?
C104 H10I 0.98 . ?
C104 H10H 0.98 . ?
C104 H10G 0.98 . ?
C1S C2S 1.385(11) . ?
C1S C6S 1.415(8) . ?
C1S H1S 0.95 . ?
C2S C3S 1.374(9) . ?
C2S H2S 0.95 . ?
C3S C4S 1.376(7) . ?
C3S H3S 0.95 . ?
C4S C5S 1.373(7) . ?
C4S H4S 0.95 . ?
C5S C6S 1.376(10) . ?
C5S H5S 0.95 . ?
C6S C7S 1.496(11) . ?
C7S H7S1 0.98 . ?
C7S H7S2 0.98 . ?
C7S H7S3 0.98 . ?

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
N3 Zn1 N4 100.97(6) . . ?
N3 Zn1 C29 133.71(6) . . ?
N4 Zn1 C29 125.32(6) . . ?
N8 Zn2 N7 101.01(6) . . ?
N8 Zn2 C81 133.96(6) . . ?
N7 Zn2 C81 124.97(6) . . ?
O1 Si1 N1 106.30(6) . . ?
O1 Si1 C13 110.73(8) . . ?
N1 Si1 C13 110.95(8) . . ?
O1 Si1 C14 105.51(8) . . ?
N1 Si1 C14 112.43(8) . . ?
C13 Si1 C14 110.70(9) . . ?
O1 Si2 N2 106.62(6) . . ?
O1 Si2 C16 109.98(9) . . ?
N2 Si2 C16 112.17(8) . . ?
O1 Si2 C15 104.68(8) . . ?
N2 Si2 C15 114.75(7) . . ?
C16 Si2 C15 108.31(11) . . ?
O4 Si3 N5 106.01(6) . . ?
O4 Si3 C65 110.39(8) . . ?
N5 Si3 C65 112.01(9) . . ?
O4 Si3 C66 105.84(10) . . ?
N5 Si3 C66 113.61(9) . . ?
C65 Si3 C66 108.76(12) . . ?
O4 Si4 N6 106.45(6) . . ?
O4 Si4 C68 109.40(8) . . ?
N6 Si4 C68 112.40(7) . . ?
O4 Si4 C67 104.60(10) . . ?
N6 Si4 C67 114.64(8) . . ?
C68 Si4 C67 108.94(11) . . ?
N1 Al1 N2 113.54(6) . . ?
N1 Al1 O3 117.69(6) . . ?
N2 Al1 O3 117.25(5) . . ?
N1 Al1 O2 115.26(5) . . ?
N2 Al1 O2 115.86(5) . . ?
O3 Al1 O2 70.73(5) . . ?
N1 Al1 C29 122.88(6) . . ?
N2 Al1 C29 123.49(6) . . ?
O3 Al1 C29 35.45(5) . . ?
O2 Al1 C29 35.28(5) . . ?
N5 Al2 N6 114.38(6) . . ?
N5 Al2 O5 118.47(6) . . ?
N6 Al2 O5 114.64(5) . . ?
N5 Al2 O6 118.67(6) . . ?
N6 Al2 O6 113.15(6) . . ?
O5 Al2 O6 70.56(5) . . ?
N5 Al2 C81 127.50(6) . . ?
N6 Al2 C81 118.11(6) . . ?
O5 Al2 C81 35.29(6) . . ?
O6 Al2 C81 35.33(5) . . ?
Si2 O1 Si1 137.46(7) . . ?
C29 O2 Al1 88.08(8) . . ?
C29 O3 Al1 88.33(8) . . ?
Si3 O4 Si4 139.57(7) . . ?
C81 O5 Al2 88.44(9) . . ?
C81 O6 Al2 88.04(9) . . ?
C1 N1 Si1 124.10(10) . . ?
C1 N1 Al1 118.89(10) . . ?
Si1 N1 Al1 116.93(7) . . ?
C17 N2 Si2 125.92(10) . . ?
C17 N2 Al1 112.76(9) . . ?
Si2 N2 Al1 121.25(7) . . ?
C30 N3 C35 119.41(13) . . ?
C30 N3 Zn1 120.34(11) . . ?
C35 N3 Zn1 120.11(10) . . ?
C32 N4 C44 121.12(13) . . ?
C32 N4 Zn1 120.69(11) . . ?
C44 N4 Zn1 118.13(10) . . ?
C53 N5 Si3 123.02(10) . . ?
C53 N5 Al2 118.23(10) . . ?
Si3 N5 Al2 118.75(7) . . ?
C69 N6 Si4 123.68(9) . . ?
C69 N6 Al2 114.95(9) . . ?
Si4 N6 Al2 121.33(7) . . ?
C82 N7 C87 121.12(15) . . ?
C82 N7 Zn2 120.69(13) . . ?
C87 N7 Zn2 118.16(10) . . ?
C84 N8 C96 119.25(15) . . ?
C84 N8 Zn2 120.04(13) . . ?
C96 N8 Zn2 120.71(10) . . ?
C2 C1 C6 119.35(15) . . ?
C2 C1 N1 120.98(14) . . ?
C6 C1 N1 119.63(13) . . ?
C3 C2 C1 119.08(17) . . ?
C3 C2 C7 118.72(16) . . ?
C1 C2 C7 122.20(16) . . ?
C4 C3 C2 121.78(17) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 118.99(18) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 121.70(18) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.08(15) . . ?
C5 C6 C10 119.53(15) . . ?
C1 C6 C10 121.38(14) . . ?
C2 C7 C9 111.40(19) . . ?
C2 C7 C8 111.03(17) . . ?
C9 C7 C8 110.47(18) . . ?
C2 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
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 112.44(15) . . ?
C6 C10 C12 111.04(15) . . ?
C11 C10 C12 110.66(14) . . ?
C6 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
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 . . ?
C18 C17 C22 119.74(15) . . ?
C18 C17 N2 120.01(14) . . ?
C22 C17 N2 119.96(14) . . ?
C19 C18 C17 118.19(18) . . ?
C19 C18 C23 119.24(17) . . ?
C17 C18 C23 122.56(16) . . ?
C20 C19 C18 121.8(2) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C21 C20 C19 119.6(2) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 121.2(2) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 119.41(17) . . ?
C21 C22 C26 117.56(17) . . ?
C17 C22 C26 123.02(15) . . ?
C18 C23 C24 112.67(19) . . ?
C18 C23 C25 110.12(18) . . ?
C24 C23 C25 109.08(17) . . ?
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 113.20(17) . . ?
C22 C26 C28 110.73(18) . . ?
C27 C26 C28 110.70(17) . . ?
C22 C26 H26 107.3 . . ?
C27 C26 H26 107.3 . . ?
C28 C26 H26 107.3 . . ?
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 . . ?
O2 C29 O3 112.86(12) . . ?
O2 C29 Zn1 123.54(10) . . ?
O3 C29 Zn1 123.59(11) . . ?
O2 C29 Al1 56.64(7) . . ?
O3 C29 Al1 56.22(7) . . ?
Zn1 C29 Al1 178.38(8) . . ?
N3 C30 C31 124.25(15) . . ?
N3 C30 C33 118.54(15) . . ?
C31 C30 C33 117.22(15) . . ?
C30 C31 C32 129.83(15) . . ?
C30 C31 H31 115.1 . . ?
C32 C31 H31 115.1 . . ?
N4 C32 C31 123.73(15) . . ?
N4 C32 C34 118.75(15) . . ?
C31 C32 C34 117.52(15) . . ?
C30 C33 H33C 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33C C33 H33B 109.5 . . ?
C30 C33 H33A 109.5 . . ?
H33C C33 H33A 109.5 . . ?
H33B C33 H33A 109.5 . . ?
C32 C34 H34C 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34C C34 H34B 109.5 . . ?
C32 C34 H34A 109.5 . . ?
H34C C34 H34A 109.5 . . ?
H34B C34 H34A 109.5 . . ?
C40 C35 C36 120.72(15) . . ?
C40 C35 N3 120.58(14) . . ?
C36 C35 N3 118.68(15) . . ?
C37 C36 C35 118.66(16) . . ?
C37 C36 C41 120.38(17) . . ?
C35 C36 C41 120.96(17) . . ?
C38 C37 C36 121.98(16) . . ?
C38 C37 H37 119 . . ?
C36 C37 H37 119 . . ?
C37 C38 C39 118.10(16) . . ?
C37 C38 C42 120.61(17) . . ?
C39 C38 C42 121.29(17) . . ?
C38 C39 C40 121.88(16) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
C39 C40 C35 118.61(15) . . ?
C39 C40 C43 120.09(16) . . ?
C35 C40 C43 121.30(16) . . ?
C36 C41 H41C 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41C C41 H41B 109.5 . . ?
C36 C41 H41A 109.5 . . ?
H41C C41 H41A 109.5 . . ?
H41B C41 H41A 109.5 . . ?
C38 C42 H42C 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42C C42 H42B 109.5 . . ?
C38 C42 H42A 109.5 . . ?
H42C C42 H42A 109.5 . . ?
H42B C42 H42A 109.5 . . ?
C40 C43 H43C 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43C C43 H43B 109.5 . . ?
C40 C43 H43A 109.5 . . ?
H43C C43 H43A 109.5 . . ?
H43B C43 H43A 109.5 . . ?
C49 C44 C45 120.69(15) . . ?
C49 C44 N4 119.86(14) . . ?
C45 C44 N4 119.20(15) . . ?
C46 C45 C44 118.46(16) . . ?
C46 C45 C50 121.12(16) . . ?
C44 C45 C50 120.42(16) . . ?
C47 C46 C45 122.03(16) . . ?
C47 C46 H46 119 . . ?
C45 C46 H46 119 . . ?
C46 C47 C48 117.98(16) . . ?
C46 C47 C51 121.74(18) . . ?
C48 C47 C51 120.28(19) . . ?
C47 C48 C49 122.04(17) . . ?
C47 C48 H48 119 . . ?
C49 C48 H48 119 . . ?
C48 C49 C44 118.77(15) . . ?
C48 C49 C52 120.63(17) . . ?
C44 C49 C52 120.59(16) . . ?
C45 C50 H50C 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50C C50 H50B 109.5 . . ?
C45 C50 H50A 109.5 . . ?
H50C C50 H50A 109.5 . . ?
H50B C50 H50A 109.5 . . ?
C47 C51 H51C 109.5 . . ?
C47 C51 H51B 109.5 . . ?
H51C C51 H51B 109.5 . . ?
C47 C51 H51A 109.5 . . ?
H51C C51 H51A 109.5 . . ?
H51B C51 H51A 109.5 . . ?
C49 C52 H52C 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52C C52 H52B 109.5 . . ?
C49 C52 H52A 109.5 . . ?
H52C C52 H52A 109.5 . . ?
H52B C52 H52A 109.5 . . ?
C58 C53 C54 119.74(15) . . ?
C58 C53 N5 120.52(14) . . ?
C54 C53 N5 119.72(14) . . ?
C55 C54 C53 119.02(16) . . ?
C55 C54 C59 119.13(17) . . ?
C53 C54 C59 121.83(15) . . ?
C56 C55 C54 121.50(19) . . ?
C56 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
C57 C56 C55 119.23(18) . . ?
C57 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
C56 C57 C58 121.75(17) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 H57 119.1 . . ?
C57 C58 C53 118.75(17) . . ?
C57 C58 C62 118.62(16) . . ?
C53 C58 C62 122.63(15) . . ?
C54 C59 C60 110.63(19) . . ?
C54 C59 C61 112.50(18) . . ?
C60 C59 C61 110.6(2) . . ?
C54 C59 H59 107.6 . . ?
C60 C59 H59 107.6 . . ?
C61 C59 H59 107.6 . . ?
C59 C60 H60C 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60C C60 H60B 109.5 . . ?
C59 C60 H60A 109.5 . . ?
H60C C60 H60A 109.5 . . ?
H60B C60 H60A 109.5 . . ?
C59 C61 H61C 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61C C61 H61B 109.5 . . ?
C59 C61 H61A 109.5 . . ?
H61C C61 H61A 109.5 . . ?
H61B C61 H61A 109.5 . . ?
C58 C62 C64 112.29(16) . . ?
C58 C62 C63 110.77(16) . . ?
C64 C62 C63 110.18(16) . . ?
C58 C62 H62 107.8 . . ?
C64 C62 H62 107.8 . . ?
C63 C62 H62 107.8 . . ?
C62 C63 H63C 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63C C63 H63B 109.5 . . ?
C62 C63 H63A 109.5 . . ?
H63C C63 H63A 109.5 . . ?
H63B C63 H63A 109.5 . . ?
C62 C64 H64C 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64C C64 H64B 109.5 . . ?
C62 C64 H64A 109.5 . . ?
H64C C64 H64A 109.5 . . ?
H64B C64 H64A 109.5 . . ?
Si3 C65 H65C 109.5 . . ?
Si3 C65 H65B 109.5 . . ?
H65C C65 H65B 109.5 . . ?
Si3 C65 H65A 109.5 . . ?
H65C C65 H65A 109.5 . . ?
H65B C65 H65A 109.5 . . ?
Si3 C66 H66C 109.5 . . ?
Si3 C66 H66B 109.5 . . ?
H66C C66 H66B 109.5 . . ?
Si3 C66 H66A 109.5 . . ?
H66C C66 H66A 109.5 . . ?
H66B C66 H66A 109.5 . . ?
Si4 C67 H67C 109.5 . . ?
Si4 C67 H67B 109.5 . . ?
H67C C67 H67B 109.5 . . ?
Si4 C67 H67A 109.5 . . ?
H67C C67 H67A 109.5 . . ?
H67B C67 H67A 109.5 . . ?
Si4 C68 H68C 109.5 . . ?
Si4 C68 H68B 109.5 . . ?
H68C C68 H68B 109.5 . . ?
Si4 C68 H68A 109.5 . . ?
H68C C68 H68A 109.5 . . ?
H68B C68 H68A 109.5 . . ?
C70 C69 C74 119.46(14) . . ?
C70 C69 N6 119.85(12) . . ?
C74 C69 N6 120.61(13) . . ?
C71 C70 C69 119.17(15) . . ?
C71 C70 C75 118.37(15) . . ?
C69 C70 C75 122.44(14) . . ?
C72 C71 C70 121.69(17) . . ?
C72 C71 H71 119.2 . . ?
C70 C71 H71 119.2 . . ?
C73 C72 C71 119.15(16) . . ?
C73 C72 H72 120.4 . . ?
C71 C72 H72 120.4 . . ?
C72 C73 C74 121.83(16) . . ?
C72 C73 H73 119.1 . . ?
C74 C73 H73 119.1 . . ?
C73 C74 C69 118.67(15) . . ?
C73 C74 C78 118.57(15) . . ?
C69 C74 C78 122.76(15) . . ?
C70 C75 C77 111.95(15) . . ?
C70 C75 C76 111.86(14) . . ?
C77 C75 C76 109.11(14) . . ?
C70 C75 H75 107.9 . . ?
C77 C75 H75 107.9 . . ?
C76 C75 H75 107.9 . . ?
C75 C76 H76C 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76C C76 H76B 109.5 . . ?
C75 C76 H76A 109.5 . . ?
H76C C76 H76A 109.5 . . ?
H76B C76 H76A 109.5 . . ?
C75 C77 H77C 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77C C77 H77B 109.5 . . ?
C75 C77 H77A 109.5 . . ?
H77C C77 H77A 109.5 . . ?
H77B C77 H77A 109.5 . . ?
C74 C78 C79 111.00(15) . . ?
C74 C78 C80 112.13(17) . . ?
C79 C78 C80 109.59(15) . . ?
C74 C78 H78 108 . . ?
C79 C78 H78 108 . . ?
C80 C78 H78 108 . . ?
C78 C79 H79C 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79C C79 H79B 109.5 . . ?
C78 C79 H79A 109.5 . . ?
H79C C79 H79A 109.5 . . ?
H79B C79 H79A 109.5 . . ?
C78 C80 H80C 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80C C80 H80B 109.5 . . ?
C78 C80 H80A 109.5 . . ?
H80C C80 H80A 109.5 . . ?
H80B C80 H80A 109.5 . . ?
O5 C81 O6 112.76(12) . . ?
O5 C81 Zn2 122.73(11) . . ?
O6 C81 Zn2 124.51(11) . . ?
O5 C81 Al2 56.27(7) . . ?
O6 C81 Al2 56.63(7) . . ?
Zn2 C81 Al2 176.01(8) . . ?
N7 C82 C83 123.55(16) . . ?
N7 C82 C85 119.01(18) . . ?
C83 C82 C85 117.43(16) . . ?
C82 C83 C84 129.94(16) . . ?
C82 C83 H83 115 . . ?
C84 C83 H83 115 . . ?
N8 C84 C83 124.45(17) . . ?
N8 C84 C86 118.55(17) . . ?
C83 C84 C86 117.00(16) . . ?
C82 C85 H85C 109.5 . . ?
C82 C85 H85B 109.5 . . ?
H85C C85 H85B 109.5 . . ?
C82 C85 H85A 109.5 . . ?
H85C C85 H85A 109.5 . . ?
H85B C85 H85A 109.5 . . ?
C84 C86 H86C 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86C C86 H86B 109.5 . . ?
C84 C86 H86A 109.5 . . ?
H86C C86 H86A 109.5 . . ?
H86B C86 H86A 109.5 . . ?
C88 C87 C92 121.06(19) . . ?
C88 C87 N7 118.64(15) . . ?
C92 C87 N7 120.12(19) . . ?
C89 C88 C87 118.90(19) . . ?
C89 C88 C93 119.9(2) . . ?
C87 C88 C93 121.23(17) . . ?
C90 C89 C88 121.6(3) . . ?
C90 C89 H89 119.2 . . ?
C88 C89 H89 119.2 . . ?
C91 C90 C89 118.6(2) . . ?
C91 C90 C94A 102.7(11) . . ?
C89 C90 C94A 138.5(11) . . ?
C91 C90 C94 128.9(8) . . ?
C89 C90 C94 112.5(8) . . ?
C90 C91 C92 122.7(2) . . ?
C90 C91 H91 118.6 . . ?
C92 C91 H91 118.6 . . ?
C87 C92 C91 117.1(2) . . ?
C87 C92 C95 121.2(2) . . ?
C91 C92 C95 121.6(2) . . ?
C88 C93 H93C 109.5 . . ?
C88 C93 H93B 109.5 . . ?
H93C C93 H93B 109.5 . . ?
C88 C93 H93A 109.5 . . ?
H93C C93 H93A 109.5 . . ?
H93B C93 H93A 109.5 . . ?
C90 C94 H94A 109.5 . . ?
C90 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C90 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C90 C94A H94D 109.5 . . ?
C90 C94A H94E 109.5 . . ?
H94D C94A H94E 109.5 . . ?
C90 C94A H94F 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
C92 C95 H95C 109.5 . . ?
C92 C95 H95B 109.5 . . ?
H95C C95 H95B 109.5 . . ?
C92 C95 H95A 109.5 . . ?
H95C C95 H95A 109.5 . . ?
H95B C95 H95A 109.5 . . ?
C101 C96 C97 120.71(16) . . ?
C101 C96 N8 119.77(16) . . ?
C97 C96 N8 119.43(15) . . ?
C98 C97 C96 118.90(16) . . ?
C98 C97 C102 119.90(17) . . ?
C96 C97 C102 121.21(17) . . ?
C99 C98 C97 121.81(17) . . ?
C99 C98 H98 119.1 . . ?
C97 C98 H98 119.1 . . ?
C98 C99 C100 117.79(18) . . ?
C98 C99 C103 120.2(2) . . ?
C100 C99 C103 122.0(2) . . ?
C99 C100 C101 122.08(17) . . ?
C99 C100 H100 119 . . ?
C101 C100 H100 119 . . ?
C96 C101 C100 118.53(17) . . ?
C96 C101 C104 120.57(19) . . ?
C100 C101 C104 120.89(19) . . ?
C97 C102 H10C 109.5 . . ?
C97 C102 H10B 109.5 . . ?
H10C C102 H10B 109.5 . . ?
C97 C102 H10A 109.5 . . ?
H10C C102 H10A 109.5 . . ?
H10B C102 H10A 109.5 . . ?
C99 C103 H10F 109.5 . . ?
C99 C103 H10E 109.5 . . ?
H10F C103 H10E 109.5 . . ?
C99 C103 H10D 109.5 . . ?
H10F C103 H10D 109.5 . . ?
H10E C103 H10D 109.5 . . ?
C101 C104 H10I 109.5 . . ?
C101 C104 H10H 109.5 . . ?
H10I C104 H10H 109.5 . . ?
C101 C104 H10G 109.5 . . ?
H10I C104 H10G 109.5 . . ?
H10H C104 H10G 109.5 . . ?
C2S C1S C6S 119.5(8) . . ?
C2S C1S H1S 120.3 . . ?
C6S C1S H1S 120.3 . . ?
C3S C2S C1S 121.7(7) . . ?
C3S C2S H2S 119.2 . . ?
C1S C2S H2S 119.2 . . ?
C2S C3S C4S 118.1(6) . . ?
C2S C3S H3S 121 . . ?
C4S C3S H3S 121 . . ?
C5S C4S C3S 121.6(5) . . ?
C5S C4S H4S 119.2 . . ?
C3S C4S H4S 119.2 . . ?
C4S C5S C6S 121.0(6) . . ?
C4S C5S H5S 119.5 . . ?
C6S C5S H5S 119.5 . . ?
C5S C6S C1S 118.0(7) . . ?
C5S C6S C7S 120.9(7) . . ?
C1S C6S C7S 121.0(9) . . ?
C6S C7S H7S1 109.5 . . ?
C6S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C6S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-1-Mg
_database_code_depnum_ccdc_archive 'CCDC 2183691'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;

_audit_creation_date             2021-10-07T13:51:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C28 H46 Al N2 O Si2, C23 H29 Mg N2'
_chemical_formula_sum            'C51 H75 Al Mg N4 O Si2'
_chemical_formula_weight         867.62

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5558(2)
_cell_length_b                   18.8726(3)
_cell_length_c                   24.3018(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.5318(13)
_cell_angle_gamma                90
_cell_volume                     5299.69(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12477
_cell_measurement_theta_min      4.322
_cell_measurement_theta_max      73.076
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.075
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1880
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -5 8 0.0647
0 0 16 0.0799
2 -12 -1 0.0442
2 -11 -6 0.0592
7 4 5 0.0535
6 1 10 0.0579
6 6 0 0.0762
-6 -2 -8 0.0564
-5 1 -11 0.0727
6 -7 0 0.0699
1 -5 14 0.0743
-3 -1 14 0.089
-5 8 -7 0.0594
-2 6 13 0.0841
-3 11 -3 0.0538
-2 -12 -2 0.024
-1 7 -12 0.1021
3 5 13 0.0745
-3 -8 -11 0.0769
2 12 1 0.0505
-2 -12 0 0.0255
7 -2 0 0.0816
4 4 -13 0.1258
-7 3 -3 0.0722
-6 -7 1 0.0581
-5 -3 10 0.0875
5 8 4 0.0513
4 1 13 0.0582
-4 -10 -3 0.0288
0 -3 -15 0.1171


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.82506
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.1311617
_diffrn_orient_matrix_ub_12      0.0120046
_diffrn_orient_matrix_ub_13      -0.0059349
_diffrn_orient_matrix_ub_21      -0.0104592
_diffrn_orient_matrix_ub_22      0.0710833
_diffrn_orient_matrix_ub_23      0.0307134
_diffrn_orient_matrix_ub_31      0.0215018
_diffrn_orient_matrix_ub_32      -0.0382823
_diffrn_orient_matrix_ub_33      0.0551447
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_number            34093
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.6378
_diffrn_reflns_theta_max         73.4215
_diffrn_reflns_theta_full        74.0807
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.9801
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_reflns_number_total             10464
_reflns_number_gt                8804
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0553P)²+1.0271P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10464
_refine_ls_number_parameters     561
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1092
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.041

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 0.88068(4) 0.94698(2) 0.16619(2) 0.02829(10) Uani 1 d . .
Si2 Si 0.66533(3) 0.86594(2) 0.13223(2) 0.03018(10) Uani 1 d . .
Al Al 0.90963(4) 0.78873(2) 0.12837(2) 0.02387(10) Uani 1 d . .
Mg Mg 1.05247(4) 0.67767(3) 0.09815(2) 0.02797(11) Uani 1 d . .
O O 0.74253(10) 0.93313(6) 0.15491(5) 0.0354(2) Uani 1 d . .
N1 N 0.94742(10) 0.86513(6) 0.17220(5) 0.0255(2) Uani 1 d . .
N2 N 0.76056(11) 0.80468(7) 0.10443(5) 0.0273(2) Uani 1 d . .
N3 N 1.11867(12) 0.59469(7) 0.14156(5) 0.0310(3) Uani 1 d . .
N4 N 1.13741(12) 0.65066(7) 0.02785(5) 0.0307(3) Uani 1 d . .
C1 C 1.02823(13) 0.85359(7) 0.21659(6) 0.0264(3) Uani 1 d . .
C2 C 0.98766(14) 0.82689(8) 0.26716(6) 0.0308(3) Uani 1 d . .
C3 C 1.06719(16) 0.81174(9) 0.30902(6) 0.0359(3) Uani 1 d . .
H3 H 1.0406 0.7925 0.3427 0.043 Uiso 1 calc . .
C4 C 1.18394(16) 0.82420(9) 0.30233(7) 0.0376(4) Uani 1 d . .
H4 H 1.2371 0.8131 0.3311 0.045 Uiso 1 calc . .
C5 C 1.22325(14) 0.85286(9) 0.25375(7) 0.0348(3) Uani 1 d . .
H5 H 1.3035 0.8622 0.2497 0.042 Uiso 1 calc . .
C6 C 1.14689(13) 0.86847(8) 0.21041(6) 0.0293(3) Uani 1 d . .
C7 C 0.85969(15) 0.81418(9) 0.27658(7) 0.0358(3) Uani 1 d . .
H7 H 0.8161 0.8422 0.2483 0.043 Uiso 1 calc . .
C8 C 0.82911(16) 0.73604(10) 0.26767(9) 0.0454(4) Uani 1 d . .
H8A H 0.8519 0.7216 0.2306 0.068 Uiso 1 calc . .
H8B H 0.7455 0.7295 0.2718 0.068 Uiso 1 calc . .
H8C H 0.8703 0.707 0.2949 0.068 Uiso 1 calc . .
C9 C 0.8200(2) 0.83960(12) 0.33317(8) 0.0523(5) Uani 1 d . .
H9A H 0.8543 0.8094 0.3618 0.078 Uiso 1 calc . .
H9B H 0.7355 0.8369 0.3351 0.078 Uiso 1 calc . .
H9C H 0.8449 0.8887 0.3389 0.078 Uiso 1 calc . .
C10 C 1.19353(14) 0.90060(10) 0.15787(7) 0.0360(3) Uani 1 d . .
H10 H 1.1259 0.9162 0.1349 0.043 Uiso 1 calc . .
C11 C 1.2607(2) 0.84583(13) 0.12482(9) 0.0580(6) Uani 1 d . .
H11A H 1.3275 0.8295 0.1465 0.087 Uiso 1 calc . .
H11B H 1.2875 0.8674 0.0905 0.087 Uiso 1 calc . .
H11C H 1.2103 0.8055 0.1163 0.087 Uiso 1 calc . .
C12 C 1.26840(19) 0.96557(11) 0.16934(8) 0.0481(4) Uani 1 d . .
H12A H 1.2227 1.0013 0.1887 0.072 Uiso 1 calc . .
H12B H 1.2956 0.9853 0.1345 0.072 Uiso 1 calc . .
H12C H 1.3351 0.9519 0.1922 0.072 Uiso 1 calc . .
C13 C 0.89800(17) 0.99993(9) 0.23030(7) 0.0420(4) Uani 1 d . .
H13A H 0.8569 1.0451 0.2262 0.063 Uiso 1 calc . .
H13B H 0.9804 1.0091 0.2371 0.063 Uiso 1 calc . .
H13C H 0.8659 0.9736 0.2613 0.063 Uiso 1 calc . .
C14 C 0.93338(18) 1.00114(10) 0.10729(8) 0.0446(4) Uani 1 d . .
H14A H 0.9361 0.9717 0.0741 0.067 Uiso 1 calc . .
H14B H 1.0111 1.0192 0.1158 0.067 Uiso 1 calc . .
H14C H 0.8806 1.0411 0.101 0.067 Uiso 1 calc . .
C15 C 0.58165(15) 0.83339(11) 0.19247(7) 0.0410(4) Uani 1 d . .
H15A H 0.635 0.8133 0.2199 0.061 Uiso 1 calc . .
H15B H 0.5269 0.7968 0.1803 0.061 Uiso 1 calc . .
H15C H 0.5391 0.8729 0.2088 0.061 Uiso 1 calc . .
C16 C 0.55867(15) 0.89751(10) 0.07957(7) 0.0412(4) Uani 1 d . .
H16A H 0.4999 0.9268 0.0974 0.062 Uiso 1 calc . .
H16B H 0.5214 0.8566 0.0619 0.062 Uiso 1 calc . .
H16C H 0.5987 0.9257 0.0517 0.062 Uiso 1 calc . .
C17 C 0.72042(13) 0.76535(9) 0.05714(6) 0.0312(3) Uani 1 d . .
C18 C 0.66198(15) 0.70048(10) 0.06324(7) 0.0379(4) Uani 1 d . .
C19 C 0.62656(18) 0.66375(12) 0.01606(9) 0.0505(5) Uani 1 d . .
H19 H 0.5875 0.6197 0.0198 0.061 Uiso 1 calc . .
C20 C 0.6472(2) 0.69016(13) -0.03590(8) 0.0570(5) Uani 1 d . .
H20 H 0.6232 0.6642 -0.0675 0.068 Uiso 1 calc . .
C21 C 0.70275(19) 0.75439(13) -0.04173(7) 0.0503(5) Uani 1 d . .
H21 H 0.7159 0.7726 -0.0776 0.06 Uiso 1 calc . .
C22 C 0.74013(15) 0.79330(10) 0.00416(7) 0.0372(4) Uani 1 d . .
C23 C 0.63742(16) 0.66927(10) 0.11952(8) 0.0429(4) Uani 1 d . .
H23 H 0.6601 0.7058 0.1474 0.051 Uiso 1 calc . .
C24 C 0.7125(2) 0.60363(12) 0.13049(10) 0.0639(6) Uani 1 d . .
H24A H 0.6923 0.5664 0.1039 0.096 Uiso 1 calc . .
H24B H 0.6988 0.5864 0.1679 0.096 Uiso 1 calc . .
H24C H 0.7943 0.6161 0.1266 0.096 Uiso 1 calc . .
C25 C 0.5088(2) 0.65370(18) 0.12763(12) 0.0772(8) Uani 1 d . .
H25A H 0.4634 0.6962 0.1188 0.116 Uiso 1 calc . .
H25B H 0.4956 0.6401 0.166 0.116 Uiso 1 calc . .
H25C H 0.485 0.6149 0.1033 0.116 Uiso 1 calc . .
C26 C 0.80073(16) 0.86422(10) -0.00294(7) 0.0398(4) Uani 1 d . .
H26 H 0.7855 0.8927 0.0309 0.048 Uiso 1 calc . .
C27 C 0.93217(16) 0.85526(11) -0.00707(8) 0.0435(4) Uani 1 d . .
H27A H 0.9616 0.8316 0.0261 0.065 Uiso 1 calc . .
H27B H 0.9686 0.9019 -0.0105 0.065 Uiso 1 calc . .
H27C H 0.9503 0.8265 -0.0395 0.065 Uiso 1 calc . .
C28 C 0.7564(2) 0.90756(15) -0.05208(9) 0.0658(6) Uani 1 d . .
H28A H 0.7786 0.8841 -0.0864 0.099 Uiso 1 calc . .
H28B H 0.7903 0.9551 -0.0508 0.099 Uiso 1 calc . .
H28C H 0.6719 0.9112 -0.0505 0.099 Uiso 1 calc . .
C29 C 1.20041(15) 0.55188(8) 0.12311(7) 0.0331(3) Uani 1 d . .
C30 C 1.24336(15) 0.55318(9) 0.06926(7) 0.0355(3) Uani 1 d . .
H30 H 1.3027 0.5198 0.0619 0.043 Uiso 1 calc . .
C31 C 1.21141(14) 0.59653(9) 0.02491(7) 0.0335(3) Uani 1 d . .
C32 C 1.25242(18) 0.49623(10) 0.16080(8) 0.0449(4) Uani 1 d . .
H32A H 1.2869 0.5193 0.1932 0.067 Uiso 1 calc . .
H32B H 1.3123 0.47 0.1411 0.067 Uiso 1 calc . .
H32C H 1.1917 0.4634 0.1725 0.067 Uiso 1 calc . .
C33 C 1.26613(19) 0.57810(11) -0.02991(7) 0.0475(4) Uani 1 d . .
H33A H 1.2052 0.5694 -0.0574 0.071 Uiso 1 calc . .
H33B H 1.3138 0.5355 -0.0257 0.071 Uiso 1 calc . .
H33C H 1.3147 0.6176 -0.042 0.071 Uiso 1 calc . .
C34 C 1.08080(14) 0.58671(8) 0.19753(6) 0.0308(3) Uani 1 d . .
C35 C 0.98881(15) 0.54169(9) 0.21023(7) 0.0353(3) Uani 1 d . .
C36 C 0.94693(15) 0.54115(9) 0.26388(7) 0.0386(4) Uani 1 d . .
H36 H 0.8834 0.5114 0.2725 0.046 Uiso 1 calc . .
C37 C 0.99583(15) 0.58308(9) 0.30504(7) 0.0375(4) Uani 1 d . .
C38 C 1.09104(15) 0.62460(9) 0.29194(7) 0.0354(3) Uani 1 d . .
H38 H 1.1275 0.6518 0.3201 0.042 Uiso 1 calc . .
C39 C 1.13441(14) 0.62737(8) 0.23881(7) 0.0327(3) Uani 1 d . .
C40 C 0.93740(18) 0.49207(11) 0.16774(8) 0.0485(4) Uani 1 d . .
H40A H 0.9864 0.4499 0.1646 0.073 Uiso 1 calc . .
H40B H 0.933 0.5162 0.1321 0.073 Uiso 1 calc . .
H40C H 0.8595 0.4779 0.179 0.073 Uiso 1 calc . .
C41 C 0.94694(19) 0.58417(12) 0.36247(8) 0.0502(5) Uani 1 d . .
H41A H 0.8719 0.5599 0.3625 0.075 Uiso 1 calc . .
H41B H 0.9368 0.6334 0.3744 0.075 Uiso 1 calc . .
H41C H 1.0004 0.5599 0.3877 0.075 Uiso 1 calc . .
C42 C 1.23835(18) 0.67206(10) 0.22594(8) 0.0458(4) Uani 1 d . .
H42A H 1.2699 0.6922 0.2601 0.069 Uiso 1 calc . .
H42B H 1.2156 0.7105 0.2009 0.069 Uiso 1 calc . .
H42C H 1.2974 0.6426 0.2084 0.069 Uiso 1 calc . .
C43 C 1.10935(14) 0.68691(9) -0.02280(6) 0.0316(3) Uani 1 d . .
C44 C 1.01025(15) 0.66571(10) -0.05213(7) 0.0384(4) Uani 1 d . .
C45 C 0.98198(17) 0.70089(11) -0.10074(8) 0.0443(4) Uani 1 d . .
H45 H 0.9155 0.6862 -0.121 0.053 Uiso 1 calc . .
C46 C 1.04771(17) 0.75677(11) -0.12061(7) 0.0426(4) Uani 1 d . .
C47 C 1.14488(16) 0.77667(9) -0.09079(7) 0.0381(4) Uani 1 d . .
H47 H 1.1905 0.8149 -0.1038 0.046 Uiso 1 calc . .
C48 C 1.17824(14) 0.74242(9) -0.04217(6) 0.0335(3) Uani 1 d . .
C49 C 0.93538(19) 0.60627(12) -0.03156(10) 0.0548(5) Uani 1 d . .
H49A H 0.8959 0.6214 0.002 0.082 Uiso 1 calc . .
H49B H 0.9837 0.5648 -0.0234 0.082 Uiso 1 calc . .
H49C H 0.8778 0.5939 -0.0598 0.082 Uiso 1 calc . .
C50 C 1.0105(2) 0.79603(14) -0.17223(8) 0.0596(6) Uani 1 d . .
H50A H 0.9411 0.824 -0.1646 0.089 Uiso 1 calc . .
H50B H 0.9935 0.7618 -0.2015 0.089 Uiso 1 calc . .
H50C H 1.073 0.8276 -0.1839 0.089 Uiso 1 calc . .
C51 C 1.28793(17) 0.76493(11) -0.01292(8) 0.0454(4) Uani 1 d . .
H51A H 1.2843 0.7509 0.0258 0.068 Uiso 1 calc . .
H51B H 1.2963 0.8165 -0.0154 0.068 Uiso 1 calc . .
H51C H 1.3545 0.742 -0.0302 0.068 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O 1.6382(12) . ?
Si1 N1 1.7320(13) . ?
Si1 C13 1.8602(17) . ?
Si1 C14 1.8656(17) . ?
Si2 O 1.6425(12) . ?
Si2 N2 1.7373(13) . ?
Si2 C15 1.8658(17) . ?
Si2 C16 1.8661(17) . ?
Al N2 1.8378(13) . ?
Al N1 1.8425(12) . ?
Al Mg 2.7711(6) . ?
Mg N3 2.0335(14) . ?
Mg N4 2.0428(14) . ?
N1 C1 1.4368(18) . ?
N2 C17 1.4411(19) . ?
N3 C29 1.324(2) . ?
N3 C34 1.441(2) . ?
N4 C31 1.334(2) . ?
N4 C43 1.442(2) . ?
C1 C6 1.409(2) . ?
C1 C2 1.412(2) . ?
C2 C3 1.394(2) . ?
C2 C7 1.518(2) . ?
C3 C4 1.380(3) . ?
C3 H3 0.95 . ?
C4 C5 1.379(3) . ?
C4 H4 0.95 . ?
C5 C6 1.399(2) . ?
C5 H5 0.95 . ?
C6 C10 1.517(2) . ?
C7 C9 1.531(2) . ?
C7 C8 1.531(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 C12 1.525(2) . ?
C10 C11 1.526(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 C18 1.406(2) . ?
C17 C22 1.412(2) . ?
C18 C19 1.398(3) . ?
C18 C23 1.518(3) . ?
C19 C20 1.380(3) . ?
C19 H19 0.95 . ?
C20 C21 1.380(3) . ?
C20 H20 0.95 . ?
C21 C22 1.400(3) . ?
C21 H21 0.95 . ?
C22 C26 1.521(3) . ?
C23 C25 1.529(3) . ?
C23 C24 1.534(3) . ?
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 1.532(2) . ?
C26 C27 1.532(2) . ?
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 1.404(2) . ?
C29 C32 1.514(2) . ?
C30 C31 1.400(2) . ?
C30 H30 0.95 . ?
C31 C33 1.520(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 C35 1.397(2) . ?
C34 C39 1.403(2) . ?
C35 C36 1.395(2) . ?
C35 C40 1.511(2) . ?
C36 C37 1.391(3) . ?
C36 H36 0.95 . ?
C37 C38 1.390(3) . ?
C37 C41 1.510(2) . ?
C38 C39 1.390(2) . ?
C38 H38 0.95 . ?
C39 C42 1.503(2) . ?
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 C48 1.400(2) . ?
C43 C44 1.402(2) . ?
C44 C45 1.391(3) . ?
C44 C49 1.505(3) . ?
C45 C46 1.389(3) . ?
C45 H45 0.95 . ?
C46 C47 1.383(3) . ?
C46 C50 1.516(2) . ?
C47 C48 1.398(2) . ?
C47 H47 0.95 . ?
C48 C51 1.508(2) . ?
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 . ?

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
O Si1 N1 107.71(6) . . ?
O Si1 C13 108.83(8) . . ?
N1 Si1 C13 111.36(7) . . ?
O Si1 C14 106.48(8) . . ?
N1 Si1 C14 113.90(7) . . ?
C13 Si1 C14 108.35(9) . . ?
O Si2 N2 107.47(6) . . ?
O Si2 C15 105.95(8) . . ?
N2 Si2 C15 114.89(7) . . ?
O Si2 C16 109.69(8) . . ?
N2 Si2 C16 111.24(7) . . ?
C15 Si2 C16 107.42(8) . . ?
N2 Al N1 105.74(6) . . ?
N2 Al Mg 126.78(5) . . ?
N1 Al Mg 127.33(4) . . ?
N3 Mg N4 93.46(6) . . ?
N3 Mg Al 131.84(4) . . ?
N4 Mg Al 134.62(4) . . ?
Si1 O Si2 134.80(7) . . ?
C1 N1 Si1 118.96(9) . . ?
C1 N1 Al 117.66(9) . . ?
Si1 N1 Al 123.10(7) . . ?
C17 N2 Si2 116.92(10) . . ?
C17 N2 Al 117.51(10) . . ?
Si2 N2 Al 125.52(7) . . ?
C29 N3 C34 118.67(13) . . ?
C29 N3 Mg 124.07(11) . . ?
C34 N3 Mg 117.02(10) . . ?
C31 N4 C43 117.16(13) . . ?
C31 N4 Mg 123.30(11) . . ?
C43 N4 Mg 119.29(10) . . ?
C6 C1 C2 119.67(13) . . ?
C6 C1 N1 121.07(13) . . ?
C2 C1 N1 119.26(13) . . ?
C3 C2 C1 119.09(15) . . ?
C3 C2 C7 119.62(15) . . ?
C1 C2 C7 121.29(14) . . ?
C4 C3 C2 121.16(15) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 119.84(15) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.10(15) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.04(14) . . ?
C5 C6 C10 119.42(14) . . ?
C1 C6 C10 121.54(13) . . ?
C2 C7 C9 112.72(15) . . ?
C2 C7 C8 110.78(14) . . ?
C9 C7 C8 110.99(15) . . ?
C2 C7 H7 107.4 . . ?
C9 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
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 C12 111.91(14) . . ?
C6 C10 C11 111.02(16) . . ?
C12 C10 C11 110.50(16) . . ?
C6 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
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 . . ?
C18 C17 C22 120.20(15) . . ?
C18 C17 N2 121.03(14) . . ?
C22 C17 N2 118.77(15) . . ?
C19 C18 C17 118.84(17) . . ?
C19 C18 C23 119.38(17) . . ?
C17 C18 C23 121.77(15) . . ?
C20 C19 C18 121.3(2) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C19 119.72(18) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 121.29(18) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 118.63(18) . . ?
C21 C22 C26 120.67(16) . . ?
C17 C22 C26 120.70(15) . . ?
C18 C23 C25 112.37(18) . . ?
C18 C23 C24 111.07(17) . . ?
C25 C23 C24 111.8(2) . . ?
C18 C23 H23 107.1 . . ?
C25 C23 H23 107.1 . . ?
C24 C23 H23 107.1 . . ?
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 114.03(17) . . ?
C22 C26 C27 111.59(15) . . ?
C28 C26 C27 109.42(16) . . ?
C22 C26 H26 107.2 . . ?
C28 C26 H26 107.2 . . ?
C27 C26 H26 107.2 . . ?
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 124.35(15) . . ?
N3 C29 C32 119.92(15) . . ?
C30 C29 C32 115.73(15) . . ?
C31 C30 C29 129.41(15) . . ?
C31 C30 H30 115.3 . . ?
C29 C30 H30 115.3 . . ?
N4 C31 C30 124.79(15) . . ?
N4 C31 C33 119.60(15) . . ?
C30 C31 C33 115.60(15) . . ?
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 . . ?
C35 C34 C39 120.43(15) . . ?
C35 C34 N3 120.70(14) . . ?
C39 C34 N3 118.81(14) . . ?
C36 C35 C34 118.82(16) . . ?
C36 C35 C40 119.76(16) . . ?
C34 C35 C40 121.38(16) . . ?
C37 C36 C35 121.72(16) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C38 C37 C36 118.22(16) . . ?
C38 C37 C41 120.51(17) . . ?
C36 C37 C41 121.28(17) . . ?
C37 C38 C39 121.80(16) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C38 C39 C34 118.88(15) . . ?
C38 C39 C42 120.67(15) . . ?
C34 C39 C42 120.44(15) . . ?
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 . . ?
C48 C43 C44 120.46(15) . . ?
C48 C43 N4 121.19(14) . . ?
C44 C43 N4 118.34(15) . . ?
C45 C44 C43 118.68(17) . . ?
C45 C44 C49 120.43(17) . . ?
C43 C44 C49 120.88(16) . . ?
C46 C45 C44 122.18(17) . . ?
C46 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
C47 C46 C45 117.91(16) . . ?
C47 C46 C50 121.6(2) . . ?
C45 C46 C50 120.47(19) . . ?
C46 C47 C48 122.25(17) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 H47 118.9 . . ?
C47 C48 C43 118.50(16) . . ?
C47 C48 C51 119.47(16) . . ?
C43 C48 C51 122.02(15) . . ?
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 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-4-Zn
_database_code_depnum_ccdc_archive 'CCDC 2183694'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_Compound-4-Zn       
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     184.24 Check
RESPONSE: In addition, the asymmetric unit contains 4 poorly defined toluene solvate  molecules. These were treated as a diffuse contribution to the overall   scattering without specific atom positions by SQUEEZE/PLATON
;
_vrf_PLAT602_Compound-4-Zn       
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check
RESPONSE: In addition, the asymmetric unit contains 4 poorly defined toluene solvate  molecules. These were treated as a diffuse contribution to the overall   scattering without specific atom positions by SQUEEZE/PLATON
;
_vrf_PLAT049_Compound-4-Zn       
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.9379 Check
RESPONSE: In addition, the asymmetric unit contains 4 poorly defined toluene solvate  molecules. These were treated as a diffuse contribution to the overall   scattering without specific atom positions by SQUEEZE/PLATON
;
_vrf_PLAT051_Compound-4-Zn       
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .       6.46 %
RESPONSE: In addition, the asymmetric unit contains 4 poorly defined toluene solvate  molecules. These were treated as a diffuse contribution to the overall   scattering without specific atom positions by SQUEEZE/PLATON
;
_vrf_PLAT220_Compound-4-Zn       
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.4 Ratio
RESPONSE: In addition, the asymmetric unit contains 4 poorly defined toluene solvate  molecules. These were treated as a diffuse contribution to the overall   scattering without specific atom positions by SQUEEZE/PLATON
;
# Added during the CSD deposition process: Monday 04 July 2022 07:32 AM
# end Validation Reply Form


_audit_creation_date             2021-12-13T12:02:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '2(C51 H75 Al N4 O2 Si2 Zn), 4(C7 H8'
_chemical_formula_sum            'C130 H182 Al2 N8 O4 Si4 Zn2'
_chemical_formula_weight         2217.89

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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'

_cell_length_a                   19.0790(2)
_cell_length_b                   26.4548(3)
_cell_length_c                   26.1164(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.4642(10)
_cell_angle_gamma                90
_cell_volume                     13098.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    34207
_cell_measurement_theta_min      3.909
_cell_measurement_theta_max      73.19
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.366
_exptl_crystal_size_min          0.116
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4800
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 12 -2 0.1931
3 11 -13 0.1581
1 -1 16 0.0785
0 -5 16 0.0691
7 -11 -10 0.1887
8 -8 8 0.1121
3 17 -2 0.2273
-6 12 -8 0.1866
8 12 3 0.1687
-7 4 -12 0.06
3 -5 15 0.0532
0 10 -14 0.1267
-1 8 -15 0.1171
-6 -3 -14 0.0825
-2 12 -11 0.1522
4 -2 15 0.0615
7 -4 12 0.0522
-6 -15 -2 0.1559
-11 -1 10 0.1623
-10 4 -8 0.0979
-4 13 10 0.293
11 -3 -9 0.2065


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.331
_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_absorpt_correction_T_min  0.214
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0144611
_diffrn_orient_matrix_ub_12      0.002007
_diffrn_orient_matrix_ub_13      0.0568388
_diffrn_orient_matrix_ub_21      0.0669684
_diffrn_orient_matrix_ub_22      -0.0314827
_diffrn_orient_matrix_ub_23      0.0154216
_diffrn_orient_matrix_ub_31      0.0436656
_diffrn_orient_matrix_ub_32      0.0489422
_diffrn_orient_matrix_ub_33      0.0076378
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_number            91143
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.4672
_diffrn_reflns_theta_max         73.3138
_diffrn_reflns_theta_full        74.0807
_diffrn_measured_fraction_theta_full 0.9784
_diffrn_measured_fraction_theta_max 0.9913
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_number_total             26101
_reflns_number_gt                20965
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0823P)²+6.1031P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         26101
_refine_ls_number_parameters     1162
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1619
_refine_ls_wR_factor_gt          0.1539
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.066

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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
Zn1 Zn 0.01004(2) -0.19832(2) 0.24925(2) 0.02878(8) Uani 1 d . .
Zn2 Zn 0.48247(2) 0.05195(2) 0.24744(2) 0.02560(8) Uani 1 d . .
Si1 Si -0.07294(3) 0.03207(2) 0.25547(2) 0.03222(13) Uani 1 d . .
Si2 Si 0.08342(3) 0.03328(2) 0.24049(2) 0.02965(13) Uani 1 d . .
Si3 Si 0.43297(3) 0.28906(2) 0.25621(2) 0.02890(13) Uani 1 d . .
Si4 Si 0.58561(3) 0.27539(2) 0.23466(2) 0.03065(13) Uani 1 d . .
Al1 Al 0.00604(3) -0.06898(2) 0.25027(2) 0.02109(12) Uani 1 d . .
Al2 Al 0.49269(3) 0.18118(2) 0.24754(2) 0.02138(12) Uani 1 d . .
O1 O 0.00544(9) 0.05533(6) 0.24873(7) 0.0382(4) Uani 1 d . .
O2 O 0.00575(9) -0.13102(6) 0.25030(6) 0.0361(4) Uani 1 d . .
O3 O 0.51302(9) 0.30487(6) 0.24495(7) 0.0378(4) Uani 1 d . .
O4 O 0.48362(9) 0.11947(6) 0.24904(6) 0.0323(3) Uani 1 d . .
N1 N -0.06158(9) -0.03043(6) 0.27303(7) 0.0259(3) Uani 1 d . .
N2 N 0.07320(9) -0.03033(6) 0.22688(6) 0.0247(3) Uani 1 d . .
N3 N 0.00097(12) -0.24482(7) 0.19174(7) 0.0359(4) Uani 1 d . .
N4 N 0.02071(12) -0.24455(7) 0.30705(7) 0.0353(4) Uani 1 d . .
N5 N 0.43448(9) 0.22570(6) 0.27286(7) 0.0256(3) Uani 1 d . .
N6 N 0.56275(9) 0.21330(6) 0.22039(7) 0.0256(3) Uani 1 d . .
N7 N 0.46507(11) 0.00520(7) 0.19055(7) 0.0306(4) Uani 1 d . .
N8 N 0.49299(10) 0.00582(7) 0.30540(7) 0.0290(4) Uani 1 d . .
C1 C -0.10213(12) -0.04956(9) 0.31187(9) 0.0344(5) Uani 1 d . .
C2 C -0.07295(15) -0.04668(10) 0.36408(10) 0.0437(6) Uani 1 d . .
C3 C -0.1141(2) -0.06363(14) 0.40165(12) 0.0641(9) Uani 1 d . .
H3 H -0.0953 -0.0619 0.4369 0.077 Uiso 1 calc . .
C4 C -0.1800(2) -0.08253(15) 0.38943(15) 0.0742(11) Uani 1 d . .
H4 H -0.207 -0.0932 0.4159 0.089 Uiso 1 calc . .
C5 C -0.20785(17) -0.08617(13) 0.33807(16) 0.0672(10) Uani 1 d . .
H5 H -0.2537 -0.0999 0.3298 0.081 Uiso 1 calc . .
C6 C -0.16972(13) -0.06994(10) 0.29805(12) 0.0451(6) Uani 1 d . .
C7 C 0.00120(16) -0.02681(11) 0.37868(10) 0.0464(6) Uani 1 d . .
H7 H 0.0111 -0.0019 0.3516 0.056 Uiso 1 calc . .
C8 C 0.0113(3) 0.00083(18) 0.43048(14) 0.0869(13) Uani 1 d . .
H8C H 0.0073 -0.0234 0.4584 0.13 Uiso 1 calc . .
H8B H -0.0251 0.0269 0.4311 0.13 Uiso 1 calc . .
H8A H 0.058 0.0167 0.435 0.13 Uiso 1 calc . .
C9 C 0.05536(16) -0.06926(12) 0.37804(11) 0.0515(7) Uani 1 d . .
H9C H 0.0483 -0.0869 0.3449 0.077 Uiso 1 calc . .
H9B H 0.0496 -0.0932 0.4059 0.077 Uiso 1 calc . .
H9A H 0.103 -0.0549 0.3829 0.077 Uiso 1 calc . .
C10 C -0.19954(14) -0.07614(11) 0.24293(13) 0.0509(7) Uani 1 d . .
H10 H -0.1686 -0.0572 0.2211 0.061 Uiso 1 calc . .
C11 C -0.27456(17) -0.05494(14) 0.23182(18) 0.0761(11) Uani 1 d . .
H11C H -0.2752 -0.0197 0.2433 0.114 Uiso 1 calc . .
H11B H -0.3068 -0.075 0.2504 0.114 Uiso 1 calc . .
H11A H -0.2896 -0.0566 0.1947 0.114 Uiso 1 calc . .
C12 C -0.19877(18) -0.13188(13) 0.22737(16) 0.0672(9) Uani 1 d . .
H12C H -0.2288 -0.1513 0.2483 0.101 Uiso 1 calc . .
H12B H -0.1504 -0.1448 0.233 0.101 Uiso 1 calc . .
H12A H -0.2167 -0.1352 0.1909 0.101 Uiso 1 calc . .
C13 C -0.11316(16) 0.06725(11) 0.30630(12) 0.0518(7) Uani 1 d . .
H13C H -0.119 0.1028 0.2962 0.078 Uiso 1 calc . .
H13B H -0.0824 0.0649 0.3389 0.078 Uiso 1 calc . .
H13A H -0.1593 0.0526 0.3106 0.078 Uiso 1 calc . .
C14 C -0.12748(16) 0.04159(11) 0.19239(12) 0.0522(7) Uani 1 d . .
H14C H -0.1065 0.0229 0.1655 0.078 Uiso 1 calc . .
H14B H -0.1292 0.0777 0.1839 0.078 Uiso 1 calc . .
H14A H -0.1754 0.0292 0.1947 0.078 Uiso 1 calc . .
C15 C 0.14124(16) 0.04804(11) 0.30109(11) 0.0499(6) Uani 1 d . .
H15C H 0.1236 0.0304 0.3301 0.075 Uiso 1 calc . .
H15B H 0.141 0.0846 0.3073 0.075 Uiso 1 calc . .
H15A H 0.1895 0.0369 0.2978 0.075 Uiso 1 calc . .
C16 C 0.11938(15) 0.06710(10) 0.18634(11) 0.0469(6) Uani 1 d . .
H16C H 0.1239 0.1032 0.1945 0.07 Uiso 1 calc . .
H16B H 0.0873 0.0626 0.1546 0.07 Uiso 1 calc . .
H16A H 0.1658 0.0532 0.1815 0.07 Uiso 1 calc . .
C26 C 0.0239(2) -0.03500(13) 0.11861(11) 0.0644(9) Uani 1 d . .
H26 H 0.0114 -0.0079 0.1427 0.077 Uiso 1 calc A 1
C27 C 0.0200(4) -0.0117(2) 0.06477(15) 0.127(2) Uani 1 d . .
H27C H 0.0232 -0.0385 0.0392 0.191 Uiso 1 calc . .
H27B H 0.0591 0.0121 0.0634 0.191 Uiso 1 calc . .
H27A H -0.0249 0.0063 0.0572 0.191 Uiso 1 calc . .
C28 C -0.0314(2) -0.07638(14) 0.11886(14) 0.0745(11) Uani 1 d . .
H28C H -0.028 -0.0921 0.153 0.112 Uiso 1 calc . .
H28B H -0.0234 -0.102 0.0931 0.112 Uiso 1 calc . .
H28A H -0.0785 -0.0617 0.1106 0.112 Uiso 1 calc . .
C29 C -0.00061(17) -0.29435(9) 0.20057(9) 0.0423(6) Uani 1 d . .
C30 C 0.00328(17) -0.31661(9) 0.24965(9) 0.0445(6) Uani 1 d . .
H30 H -0.0015 -0.3524 0.2498 0.053 Uiso 1 calc . .
C31 C 0.01315(16) -0.29391(9) 0.29857(9) 0.0411(6) Uani 1 d . .
C32 C -0.0073(2) -0.33010(10) 0.15518(10) 0.0601(9) Uani 1 d . .
H32C H 0.0352 -0.3279 0.1374 0.09 Uiso 1 calc . .
H32B H -0.0487 -0.3209 0.1313 0.09 Uiso 1 calc . .
H32A H -0.0126 -0.3648 0.1674 0.09 Uiso 1 calc . .
C33 C 0.0139(2) -0.32935(9) 0.34418(10) 0.0521(8) Uani 1 d . .
H33C H -0.0261 -0.3216 0.3633 0.078 Uiso 1 calc . .
H33B H 0.0581 -0.325 0.3668 0.078 Uiso 1 calc . .
H33A H 0.0103 -0.3644 0.3319 0.078 Uiso 1 calc . .
C34 C -0.00241(14) -0.22741(8) 0.13936(8) 0.0327(5) Uani 1 d . .
C35 C 0.06047(14) -0.21569(10) 0.11912(9) 0.0399(5) Uani 1 d . .
C36 C 0.05605(16) -0.19908(11) 0.06821(10) 0.0456(6) Uani 1 d . .
H36 H 0.0984 -0.191 0.054 0.055 Uiso 1 calc . .
C37 C -0.00752(16) -0.19385(9) 0.03758(9) 0.0414(6) Uani 1 d . .
C38 C -0.06861(15) -0.20476(10) 0.05913(9) 0.0425(6) Uani 1 d . .
H38 H -0.1128 -0.2009 0.0388 0.051 Uiso 1 calc . .
C39 C -0.06703(14) -0.22126(9) 0.11003(9) 0.0378(5) Uani 1 d . .
C40 C 0.13105(18) -0.22073(16) 0.15109(13) 0.0701(10) Uani 1 d . .
H40C H 0.134 -0.1964 0.1795 0.105 Uiso 1 calc . .
H40B H 0.1688 -0.214 0.1295 0.105 Uiso 1 calc . .
H40A H 0.1362 -0.2551 0.1651 0.105 Uiso 1 calc . .
C41 C -0.0100(2) -0.17601(13) -0.01751(10) 0.0596(8) Uani 1 d . .
H41C H 0.0039 -0.1404 -0.018 0.089 Uiso 1 calc . .
H41B H -0.058 -0.1799 -0.0348 0.089 Uiso 1 calc . .
H41A H 0.0226 -0.1962 -0.0355 0.089 Uiso 1 calc . .
C42 C -0.13563(18) -0.23228(14) 0.13179(12) 0.0613(8) Uani 1 d . .
H42C H -0.1381 -0.2122 0.1631 0.092 Uiso 1 calc . .
H42B H -0.1379 -0.2683 0.1402 0.092 Uiso 1 calc . .
H42A H -0.1753 -0.2235 0.1062 0.092 Uiso 1 calc . .
C43 C 0.03097(13) -0.22633(8) 0.35924(8) 0.0313(5) Uani 1 d . .
C44 C 0.09832(14) -0.22653(9) 0.38638(9) 0.0388(5) Uani 1 d . .
C45 C 0.10610(15) -0.20737(10) 0.43693(9) 0.0441(6) Uani 1 d . .
H45 H 0.1517 -0.2072 0.4558 0.053 Uiso 1 calc . .
C46 C 0.05026(16) -0.18893(10) 0.45994(9) 0.0424(6) Uani 1 d . .
C47 C -0.01550(15) -0.18868(10) 0.43177(9) 0.0411(5) Uani 1 d . .
H47 H -0.0546 -0.1759 0.4473 0.049 Uiso 1 calc . .
C48 C -0.02640(14) -0.20666(9) 0.38118(9) 0.0377(5) Uani 1 d . .
C49 C 0.16118(18) -0.24690(13) 0.36318(12) 0.0586(8) Uani 1 d . .
H49C H 0.1612 -0.2337 0.3281 0.088 Uiso 1 calc . .
H49B H 0.1588 -0.2839 0.3621 0.088 Uiso 1 calc . .
H49A H 0.2045 -0.2364 0.3842 0.088 Uiso 1 calc . .
C50 C 0.0599(2) -0.16879(13) 0.51451(10) 0.0629(9) Uani 1 d . .
H50C H 0.0799 -0.1346 0.5146 0.094 Uiso 1 calc . .
H50B H 0.0921 -0.191 0.5361 0.094 Uiso 1 calc . .
H50A H 0.0142 -0.1677 0.5281 0.094 Uiso 1 calc . .
C51 C -0.09831(18) -0.20394(15) 0.35125(12) 0.0629(8) Uani 1 d . .
H51C H -0.1108 -0.2371 0.3361 0.094 Uiso 1 calc . .
H51B H -0.098 -0.1787 0.3238 0.094 Uiso 1 calc . .
H51A H -0.1331 -0.1943 0.3744 0.094 Uiso 1 calc . .
C52 C 0.39377(12) 0.20957(8) 0.31316(9) 0.0320(4) Uani 1 d . .
C53 C 0.42632(16) 0.21001(10) 0.36465(10) 0.0446(6) Uani 1 d . .
C54 C 0.3861(2) 0.19574(14) 0.40346(13) 0.0705(11) Uani 1 d . .
H54 H 0.4072 0.1957 0.4382 0.085 Uiso 1 calc . .
C55 C 0.3172(2) 0.18174(15) 0.39302(15) 0.0790(13) Uani 1 d . .
H55 H 0.2906 0.1727 0.4203 0.095 Uiso 1 calc . .
C56 C 0.28629(18) 0.18076(13) 0.34281(16) 0.0681(10) Uani 1 d . .
H56 H 0.2384 0.1706 0.3358 0.082 Uiso 1 calc . .
C57 C 0.32366(13) 0.19430(9) 0.30191(11) 0.0422(6) Uani 1 d . .
C58 C 0.50377(18) 0.22364(12) 0.37661(10) 0.0513(7) Uani 1 d . .
H58 H 0.5159 0.2471 0.3489 0.062 Uiso 1 calc . .
C59 C 0.54977(18) 0.17693(12) 0.37448(12) 0.0560(7) Uani 1 d . .
H59A H 0.5434 0.1548 0.4037 0.084 Uiso 1 calc . .
H59B H 0.5994 0.1871 0.3762 0.084 Uiso 1 calc . .
H59C H 0.5362 0.1587 0.3422 0.084 Uiso 1 calc . .
C60 C 0.5218(3) 0.25083(19) 0.42807(15) 0.0992(16) Uani 1 d . .
H60A H 0.4881 0.2783 0.431 0.149 Uiso 1 calc . .
H60B H 0.5696 0.2648 0.4298 0.149 Uiso 1 calc . .
H60C H 0.5194 0.2268 0.4564 0.149 Uiso 1 calc . .
C61 C 0.28966(13) 0.19009(10) 0.24701(13) 0.0498(7) Uani 1 d . .
H61 H 0.3179 0.2111 0.225 0.06 Uiso 1 calc . .
C62 C 0.29271(16) 0.13537(12) 0.22843(15) 0.0599(8) Uani 1 d . .
H62A H 0.342 0.1244 0.2306 0.09 Uiso 1 calc . .
H62B H 0.2711 0.1331 0.1926 0.09 Uiso 1 calc . .
H62C H 0.2669 0.1136 0.2502 0.09 Uiso 1 calc . .
C63 C 0.21390(18) 0.20889(14) 0.2389(2) 0.0840(13) Uani 1 d . .
H63A H 0.1836 0.1858 0.2559 0.126 Uiso 1 calc . .
H63B H 0.1979 0.2101 0.2019 0.126 Uiso 1 calc . .
H63C H 0.2113 0.2428 0.2537 0.126 Uiso 1 calc . .
C64 C 0.37452(15) 0.30391(10) 0.19595(11) 0.0464(6) Uani 1 d . .
H64A H 0.3804 0.3395 0.1868 0.07 Uiso 1 calc . .
H64B H 0.3253 0.2977 0.2014 0.07 Uiso 1 calc . .
H64C H 0.3872 0.2823 0.1679 0.07 Uiso 1 calc . .
C65 C 0.40500(14) 0.32855(9) 0.30913(11) 0.0443(6) Uani 1 d . .
H65A H 0.4345 0.3207 0.3413 0.066 Uiso 1 calc . .
H65B H 0.3555 0.3214 0.3132 0.066 Uiso 1 calc . .
H65C H 0.4103 0.3644 0.3008 0.066 Uiso 1 calc . .
C66 C 0.62457(14) 0.30480(10) 0.17958(11) 0.0454(6) Uani 1 d . .
H66A H 0.5892 0.3056 0.1493 0.068 Uiso 1 calc . .
H66B H 0.6654 0.2849 0.1717 0.068 Uiso 1 calc . .
H66C H 0.6396 0.3394 0.1887 0.068 Uiso 1 calc . .
C67 C 0.64735(15) 0.28359(10) 0.29446(11) 0.0481(6) Uani 1 d . .
H67A H 0.6499 0.3194 0.3039 0.072 Uiso 1 calc . .
H67B H 0.6944 0.2716 0.2885 0.072 Uiso 1 calc . .
H67C H 0.6304 0.264 0.3225 0.072 Uiso 1 calc . .
C68 C 0.59794(12) 0.18754(8) 0.18218(9) 0.0306(4) Uani 1 d . .
C69 C 0.56768(15) 0.18855(10) 0.13033(10) 0.0420(5) Uani 1 d . .
C70 C 0.60216(19) 0.16368(14) 0.09367(11) 0.0596(8) Uani 1 d . .
H70 H 0.5822 0.1642 0.0587 0.072 Uiso 1 calc . .
C71 C 0.6639(2) 0.13863(15) 0.10659(14) 0.0709(10) Uani 1 d . .
H71 H 0.6865 0.122 0.0807 0.085 Uiso 1 calc . .
C72 C 0.69372(17) 0.13735(13) 0.15717(14) 0.0609(8) Uani 1 d . .
H72 H 0.7369 0.1198 0.1659 0.073 Uiso 1 calc . .
C73 C 0.66117(13) 0.16166(9) 0.19600(11) 0.0408(5) Uani 1 d . .
C74 C 0.49750(16) 0.21497(11) 0.11536(10) 0.0459(6) Uani 1 d . .
H74 H 0.4934 0.2427 0.1408 0.055 Uiso 1 calc . .
C75 C 0.4910(2) 0.23919(17) 0.06160(13) 0.0796(12) Uani 1 d . .
H75A H 0.5329 0.2598 0.0581 0.119 Uiso 1 calc . .
H75B H 0.4489 0.2607 0.0571 0.119 Uiso 1 calc . .
H75C H 0.487 0.2126 0.0353 0.119 Uiso 1 calc . .
C76 C 0.43622(17) 0.17852(12) 0.11960(11) 0.0528(7) Uani 1 d . .
H76A H 0.4378 0.1513 0.0943 0.079 Uiso 1 calc . .
H76B H 0.3915 0.1968 0.1128 0.079 Uiso 1 calc . .
H76C H 0.4401 0.1641 0.1544 0.079 Uiso 1 calc . .
C77 C 0.69368(13) 0.15793(10) 0.25108(11) 0.0434(6) Uani 1 d . .
H77 H 0.6657 0.1801 0.2722 0.052 Uiso 1 calc . .
C78 C 0.68872(17) 0.10398(12) 0.27110(14) 0.0577(8) Uani 1 d . .
H78A H 0.6392 0.0935 0.268 0.086 Uiso 1 calc . .
H78B H 0.7086 0.1026 0.3073 0.086 Uiso 1 calc . .
H78C H 0.7152 0.0812 0.2508 0.086 Uiso 1 calc . .
C79 C 0.76989(15) 0.17690(12) 0.25807(15) 0.0601(8) Uani 1 d . .
H79A H 0.7994 0.1544 0.2398 0.09 Uiso 1 calc . .
H79B H 0.7873 0.1772 0.2948 0.09 Uiso 1 calc . .
H79C H 0.7718 0.2112 0.2441 0.09 Uiso 1 calc . .
C80 C 0.46166(12) -0.04414(8) 0.19971(8) 0.0308(4) Uani 1 d . .
C81 C 0.46991(12) -0.06621(8) 0.24880(8) 0.0306(4) Uani 1 d . .
H81 H 0.4657 -0.102 0.2492 0.037 Uiso 1 calc . .
C82 C 0.48344(12) -0.04339(8) 0.29755(8) 0.0295(4) Uani 1 d . .
C83 C 0.44736(16) -0.07983(9) 0.15432(9) 0.0415(6) Uani 1 d . .
H83A H 0.401 -0.0724 0.1358 0.062 Uiso 1 calc . .
H83B H 0.4481 -0.1148 0.1668 0.062 Uiso 1 calc . .
H83C H 0.4837 -0.0754 0.131 0.062 Uiso 1 calc . .
C84 C 0.48465(14) -0.07884(8) 0.34323(9) 0.0371(5) Uani 1 d . .
H84A H 0.5279 -0.0733 0.3665 0.056 Uiso 1 calc . .
H84B H 0.4832 -0.1139 0.3311 0.056 Uiso 1 calc . .
H84C H 0.4436 -0.0722 0.3616 0.056 Uiso 1 calc . .
C85 C 0.45910(13) 0.02274(8) 0.13790(8) 0.0317(4) Uani 1 d . .
C86 C 0.39276(14) 0.03478(9) 0.11234(9) 0.0385(5) Uani 1 d . .
C87 C 0.38962(16) 0.05316(10) 0.06175(10) 0.0453(6) Uani 1 d . .
H87 H 0.345 0.0617 0.0439 0.054 Uiso 1 calc . .
C88 C 0.44937(18) 0.05924(10) 0.03731(10) 0.0501(7) Uani 1 d . .
C89 C 0.51387(18) 0.04707(11) 0.06364(10) 0.0514(7) Uani 1 d . .
H89 H 0.5553 0.0512 0.047 0.062 Uiso 1 calc . .
C90 C 0.52012(15) 0.02878(10) 0.11413(9) 0.0406(5) Uani 1 d . .
C91 C 0.32643(17) 0.02837(13) 0.13765(12) 0.0572(7) Uani 1 d . .
H91A H 0.3163 -0.0077 0.141 0.086 Uiso 1 calc . .
H91B H 0.2871 0.0447 0.1166 0.086 Uiso 1 calc . .
H91C H 0.3326 0.044 0.1719 0.086 Uiso 1 calc . .
C92 C 0.4450(2) 0.08020(14) -0.01684(12) 0.0706(10) Uani 1 d . .
H92A H 0.4028 0.0669 -0.0373 0.106 Uiso 1 calc . .
H92B H 0.487 0.0701 -0.0327 0.106 Uiso 1 calc . .
H92C H 0.4424 0.1172 -0.0156 0.106 Uiso 1 calc . .
C93 C 0.59142(17) 0.01547(14) 0.14175(12) 0.0585(8) Uani 1 d . .
H93A H 0.6017 0.0375 0.1719 0.088 Uiso 1 calc . .
H93B H 0.6276 0.0202 0.1184 0.088 Uiso 1 calc . .
H93C H 0.5913 -0.0199 0.153 0.088 Uiso 1 calc . .
C94 C 0.50766(13) 0.02386(8) 0.35732(8) 0.0311(4) Uani 1 d . .
C95 C 0.57571(14) 0.02000(9) 0.38305(9) 0.0370(5) Uani 1 d . .
C96 C 0.58785(16) 0.03680(10) 0.43419(10) 0.0444(6) Uani 1 d . .
H96 H 0.6339 0.0339 0.4521 0.053 Uiso 1 calc . .
C97 C 0.53465(18) 0.05738(11) 0.45912(10) 0.0499(7) Uani 1 d . .
C98 C 0.46874(17) 0.06296(10) 0.43189(10) 0.0467(6) Uani 1 d . .
H98 H 0.4323 0.0783 0.4484 0.056 Uiso 1 calc . .
C99 C 0.45399(14) 0.04678(9) 0.38097(9) 0.0378(5) Uani 1 d . .
C100 C 0.63544(15) -0.00222(11) 0.35757(11) 0.0491(6) Uani 1 d . .
H10A H 0.6278 -0.0386 0.3527 0.074 Uiso 1 calc . .
H10B H 0.68 0.0035 0.3794 0.074 Uiso 1 calc . .
H10C H 0.6375 0.014 0.324 0.074 Uiso 1 calc . .
C101 C 0.5481(2) 0.07374(15) 0.51498(11) 0.0711(10) Uani 1 d . .
H10D H 0.5936 0.0603 0.5302 0.107 Uiso 1 calc . .
H10E H 0.5105 0.0607 0.534 0.107 Uiso 1 calc . .
H10F H 0.5488 0.1107 0.5169 0.107 Uiso 1 calc . .
C102 C 0.38207(17) 0.05438(13) 0.35242(12) 0.0557(7) Uani 1 d . .
H10G H 0.3493 0.0652 0.3766 0.083 Uiso 1 calc . .
H10H H 0.3655 0.0226 0.3361 0.083 Uiso 1 calc . .
H10I H 0.3844 0.0804 0.3259 0.083 Uiso 1 calc . .
C17 C 0.1172(3) -0.05297(14) 0.1915(3) 0.0316(10) Uani 0.809(14) d B 1
C18 C 0.1824(2) -0.07344(15) 0.2099(3) 0.0457(10) Uani 0.809(14) d B 1
C19 C 0.2248(3) -0.0936(2) 0.1757(3) 0.0722(18) Uani 0.809(14) d B 1
H19 H 0.2699 -0.1068 0.1878 0.087 Uiso 0.809(14) calc B 1
C20 C 0.2006(4) -0.0943(2) 0.1226(3) 0.087(2) Uani 0.809(14) d B 1
H20 H 0.2297 -0.1083 0.099 0.104 Uiso 0.809(14) calc B 1
C21 C 0.1365(4) -0.0753(2) 0.1047(2) 0.0717(17) Uani 0.809(14) d B 1
H21 H 0.1209 -0.0765 0.0689 0.086 Uiso 0.809(14) calc B 1
C22 C 0.0936(4) -0.05416(15) 0.1385(2) 0.0456(11) Uani 0.809(14) d B 1
C23 C 0.2068(2) -0.07645(18) 0.2662(3) 0.0530(13) Uani 0.809(14) d B 1
H23 H 0.1754 -0.0542 0.2846 0.064 Uiso 0.809(14) calc B 1
C24 C 0.2827(2) -0.0584(2) 0.2804(4) 0.085(2) Uani 0.809(14) d B 1
H24A H 0.2952 -0.0614 0.3177 0.127 Uiso 0.809(14) calc B 1
H24B H 0.3147 -0.0793 0.2625 0.127 Uiso 0.809(14) calc B 1
H24C H 0.2867 -0.023 0.2701 0.127 Uiso 0.809(14) calc B 1
C25 C 0.1983(2) -0.13125(19) 0.2856(3) 0.0610(14) Uani 0.809(14) d B 1
H25A H 0.2144 -0.133 0.3226 0.092 Uiso 0.809(14) calc B 1
H25B H 0.1485 -0.1411 0.2797 0.092 Uiso 0.809(14) calc B 1
H25C H 0.2266 -0.1542 0.2669 0.092 Uiso 0.809(14) calc B 1
C17A C 0.1262(6) -0.0551(6) 0.2024(6) 0.034(7) Uiso 0.191(14) d B 2
C18A C 0.1877(6) -0.0756(5) 0.2276(5) 0.020(4) Uiso 0.191(14) d B 2
C19A C 0.2366(5) -0.0985(4) 0.1994(6) 0.042(4) Uiso 0.191(14) d B 2
H19A H 0.2786 -0.1126 0.2167 0.05 Uiso 0.191(14) calc B 2
C20A C 0.2239(6) -0.1009(5) 0.1460(6) 0.041(4) Uiso 0.191(14) d B 2
H20A H 0.2573 -0.1165 0.1268 0.049 Uiso 0.191(14) calc B 2
C21A C 0.1624(7) -0.0803(5) 0.1208(5) 0.036(4) Uiso 0.191(14) d B 2
H21A H 0.1538 -0.0819 0.0843 0.043 Uiso 0.191(14) calc B 2
C22A C 0.1136(6) -0.0574(6) 0.1490(6) 0.047(7) Uiso 0.191(14) d B 2
C23A C 0.2007(9) -0.0749(6) 0.2839(6) 0.024(4) Uiso 0.191(14) d B 2
H23A H 0.1652 -0.052 0.2973 0.029 Uiso 0.191(14) calc B 2
C24A C 0.2737(11) -0.0563(7) 0.3043(7) 0.044(4) Uiso 0.191(14) d B 2
H24D H 0.2788 -0.0568 0.3421 0.065 Uiso 0.191(14) calc B 2
H24E H 0.3093 -0.0784 0.2918 0.065 Uiso 0.191(14) calc B 2
H24F H 0.2801 -0.0217 0.2922 0.065 Uiso 0.191(14) calc B 2
C25A C 0.1916(9) -0.1280(6) 0.3060(7) 0.032(4) Uiso 0.191(14) d B 2
H25D H 0.2004 -0.1268 0.3437 0.048 Uiso 0.191(14) calc B 2
H25E H 0.1433 -0.1398 0.2958 0.048 Uiso 0.191(14) calc B 2
H25F H 0.2251 -0.1512 0.2925 0.048 Uiso 0.191(14) calc B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.

 The aromatic group of one of the NON-ligands is disordered and the C6-ring
 and one of the iPr substituents were modelled over two positions.
 
 In addition, the asymmetric unit contains 4 poorly defined toluene solvate
 molecules. These were treated as a diffuse contribution to the overall 
 scattering without specific atom positions by SQUEEZE/PLATON

 Details as follows:

loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.247  0.000  0.001      1087       149 ' '
   2  0.753 -0.002 -0.001      1087       149 ' '
   3  0.753  0.198  0.499      1087       149 ' '
   4  0.247  0.318  0.501      1087       149 ' '
_platon_squeeze_details 

;

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
Zn1 O2 1.7826(15) . ?
Zn1 N3 1.9341(18) . ?
Zn1 N4 1.9355(18) . ?
Zn2 O4 1.7867(15) . ?
Zn2 N7 1.9330(18) . ?
Zn2 N8 1.9371(17) . ?
Si1 O1 1.6446(17) . ?
Si1 N1 1.7230(18) . ?
Si1 C13 1.857(3) . ?
Si1 C14 1.864(3) . ?
Si2 O1 1.6347(17) . ?
Si2 N2 1.7264(17) . ?
Si2 C15 1.866(3) . ?
Si2 C16 1.868(3) . ?
Si3 O3 1.6415(16) . ?
Si3 N5 1.7312(17) . ?
Si3 C65 1.858(2) . ?
Si3 C64 1.865(3) . ?
Si4 O3 1.6379(16) . ?
Si4 N6 1.7292(17) . ?
Si4 C67 1.860(3) . ?
Si4 C66 1.862(3) . ?
Al1 O2 1.6413(16) . ?
Al1 N1 1.7974(17) . ?
Al1 N2 1.7991(17) . ?
Al2 O4 1.6428(15) . ?
Al2 N5 1.7951(17) . ?
Al2 N6 1.7959(17) . ?
N1 C1 1.435(3) . ?
N2 C17A 1.416(9) . ?
N2 C17 1.446(3) . ?
N3 C29 1.331(3) . ?
N3 C34 1.438(3) . ?
N4 C31 1.330(3) . ?
N4 C43 1.438(3) . ?
N5 C52 1.441(3) . ?
N6 C68 1.436(3) . ?
N7 C80 1.330(3) . ?
N7 C85 1.443(3) . ?
N8 C82 1.327(3) . ?
N8 C94 1.435(3) . ?
C1 C6 1.407(3) . ?
C1 C2 1.416(4) . ?
C2 C3 1.397(4) . ?
C2 C7 1.517(4) . ?
C3 C4 1.359(6) . ?
C3 H3 0.95 . ?
C4 C5 1.389(6) . ?
C4 H4 0.95 . ?
C5 C6 1.406(4) . ?
C5 H5 0.95 . ?
C6 C10 1.496(4) . ?
C7 C9 1.527(4) . ?
C7 C8 1.531(4) . ?
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 C12 1.530(4) . ?
C10 C11 1.534(4) . ?
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 . ?
C26 C22 1.463(9) . ?
C26 C28 1.521(5) . ?
C26 C27 1.530(4) . ?
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 1.405(3) . ?
C29 C32 1.511(3) . ?
C30 C31 1.405(3) . ?
C30 H30 0.95 . ?
C31 C33 1.515(3) . ?
C32 H32C 0.98 . ?
C32 H32B 0.98 . ?
C32 H32A 0.98 . ?
C33 H33C 0.98 . ?
C33 H33B 0.98 . ?
C33 H33A 0.98 . ?
C34 C39 1.386(4) . ?
C34 C35 1.399(4) . ?
C35 C36 1.394(3) . ?
C35 C40 1.508(4) . ?
C36 C37 1.383(4) . ?
C36 H36 0.95 . ?
C37 C38 1.381(4) . ?
C37 C41 1.510(3) . ?
C38 C39 1.396(3) . ?
C38 H38 0.95 . ?
C39 C42 1.513(4) . ?
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 C48 1.392(4) . ?
C43 C44 1.396(4) . ?
C44 C45 1.406(3) . ?
C44 C49 1.503(4) . ?
C45 C46 1.370(4) . ?
C45 H45 0.95 . ?
C46 C47 1.381(4) . ?
C46 C50 1.513(3) . ?
C47 C48 1.397(3) . ?
C47 H47 0.95 . ?
C48 C51 1.502(4) . ?
C49 H49C 0.98 . ?
C49 H49B 0.98 . ?
C49 H49A 0.98 . ?
C50 H50C 0.98 . ?
C50 H50B 0.98 . ?
C50 H50A 0.98 . ?
C51 H51C 0.98 . ?
C51 H51B 0.98 . ?
C51 H51A 0.98 . ?
C52 C57 1.397(4) . ?
C52 C53 1.416(4) . ?
C53 C54 1.391(4) . ?
C53 C58 1.519(4) . ?
C54 C55 1.364(6) . ?
C54 H54 0.95 . ?
C55 C56 1.376(6) . ?
C55 H55 0.95 . ?
C56 C57 1.396(4) . ?
C56 H56 0.95 . ?
C57 C61 1.510(4) . ?
C58 C59 1.520(4) . ?
C58 C60 1.529(4) . ?
C58 H58 1 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 C63 1.521(4) . ?
C61 C62 1.530(4) . ?
C61 H61 1 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C68 C73 1.399(3) . ?
C68 C69 1.411(4) . ?
C69 C70 1.387(4) . ?
C69 C74 1.522(4) . ?
C70 C71 1.361(5) . ?
C70 H70 0.95 . ?
C71 C72 1.379(5) . ?
C71 H71 0.95 . ?
C72 C73 1.403(4) . ?
C72 H72 0.95 . ?
C73 C77 1.504(4) . ?
C74 C76 1.529(4) . ?
C74 C75 1.536(4) . ?
C74 H74 1 . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
C76 H76A 0.98 . ?
C76 H76B 0.98 . ?
C76 H76C 0.98 . ?
C77 C78 1.527(4) . ?
C77 C79 1.530(4) . ?
C77 H77 1 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 H79A 0.98 . ?
C79 H79B 0.98 . ?
C79 H79C 0.98 . ?
C80 C81 1.402(3) . ?
C80 C83 1.516(3) . ?
C81 C82 1.406(3) . ?
C81 H81 0.95 . ?
C82 C84 1.515(3) . ?
C83 H83A 0.98 . ?
C83 H83B 0.98 . ?
C83 H83C 0.98 . ?
C84 H84A 0.98 . ?
C84 H84B 0.98 . ?
C84 H84C 0.98 . ?
C85 C90 1.389(4) . ?
C85 C86 1.400(3) . ?
C86 C87 1.403(3) . ?
C86 C91 1.502(4) . ?
C87 C88 1.377(4) . ?
C87 H87 0.95 . ?
C88 C89 1.378(4) . ?
C88 C92 1.513(4) . ?
C89 C90 1.397(3) . ?
C89 H89 0.95 . ?
C90 C93 1.508(4) . ?
C91 H91A 0.98 . ?
C91 H91B 0.98 . ?
C91 H91C 0.98 . ?
C92 H92A 0.98 . ?
C92 H92B 0.98 . ?
C92 H92C 0.98 . ?
C93 H93A 0.98 . ?
C93 H93B 0.98 . ?
C93 H93C 0.98 . ?
C94 C99 1.393(3) . ?
C94 C95 1.397(3) . ?
C95 C96 1.402(3) . ?
C95 C100 1.503(4) . ?
C96 C97 1.378(4) . ?
C96 H96 0.95 . ?
C97 C98 1.381(4) . ?
C97 C101 1.516(4) . ?
C98 C99 1.395(3) . ?
C98 H98 0.95 . ?
C99 C102 1.500(4) . ?
C100 H10A 0.98 . ?
C100 H10B 0.98 . ?
C100 H10C 0.98 . ?
C101 H10D 0.98 . ?
C101 H10E 0.98 . ?
C101 H10F 0.98 . ?
C102 H10G 0.98 . ?
C102 H10H 0.98 . ?
C102 H10I 0.98 . ?
C17 C18 1.392(6) . ?
C17 C22 1.407(8) . ?
C18 C19 1.379(6) . ?
C18 C23 1.494(7) . ?
C19 C20 1.413(8) . ?
C19 H19 0.95 . ?
C20 C21 1.355(8) . ?
C20 H20 0.95 . ?
C21 C22 1.387(5) . ?
C21 H21 0.95 . ?
C23 C24 1.528(6) . ?
C23 C25 1.550(7) . ?
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 . ?
C17A C18A 1.39 . ?
C17A C22A 1.39 . ?
C18A C19A 1.39 . ?
C18A C23A 1.464(15) . ?
C19A C20A 1.39 . ?
C19A H19A 0.95 . ?
C20A C21A 1.39 . ?
C20A H20A 0.95 . ?
C21A C22A 1.39 . ?
C21A H21A 0.95 . ?
C23A C24A 1.51(3) . ?
C23A C25A 1.54(2) . ?
C23A H23A 1 . ?
C24A H24D 0.98 . ?
C24A H24E 0.98 . ?
C24A H24F 0.98 . ?
C25A H25D 0.98 . ?
C25A H25E 0.98 . ?
C25A H25F 0.98 . ?

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
O2 Zn1 N3 130.30(8) . . ?
O2 Zn1 N4 128.32(7) . . ?
N3 Zn1 N4 101.32(8) . . ?
O4 Zn2 N7 131.16(7) . . ?
O4 Zn2 N8 127.70(7) . . ?
N7 Zn2 N8 101.03(8) . . ?
O1 Si1 N1 107.39(8) . . ?
O1 Si1 C13 110.06(12) . . ?
N1 Si1 C13 109.89(12) . . ?
O1 Si1 C14 106.18(12) . . ?
N1 Si1 C14 113.96(12) . . ?
C13 Si1 C14 109.25(14) . . ?
O1 Si2 N2 106.94(8) . . ?
O1 Si2 C15 105.89(12) . . ?
N2 Si2 C15 114.89(11) . . ?
O1 Si2 C16 110.25(11) . . ?
N2 Si2 C16 110.70(11) . . ?
C15 Si2 C16 108.03(13) . . ?
O3 Si3 N5 107.59(8) . . ?
O3 Si3 C65 109.93(11) . . ?
N5 Si3 C65 110.83(11) . . ?
O3 Si3 C64 105.97(11) . . ?
N5 Si3 C64 114.03(11) . . ?
C65 Si3 C64 108.34(13) . . ?
O3 Si4 N6 106.87(9) . . ?
O3 Si4 C67 105.91(12) . . ?
N6 Si4 C67 114.36(11) . . ?
O3 Si4 C66 110.25(11) . . ?
N6 Si4 C66 110.07(11) . . ?
C67 Si4 C66 109.25(13) . . ?
O2 Al1 N1 124.39(9) . . ?
O2 Al1 N2 124.83(9) . . ?
N1 Al1 N2 110.79(8) . . ?
O4 Al2 N5 124.89(8) . . ?
O4 Al2 N6 124.39(8) . . ?
N5 Al2 N6 110.72(8) . . ?
Si2 O1 Si1 137.11(10) . . ?
Al1 O2 Zn1 176.94(12) . . ?
Si4 O3 Si3 136.80(10) . . ?
Al2 O4 Zn2 173.74(11) . . ?
C1 N1 Si1 117.70(14) . . ?
C1 N1 Al1 119.85(14) . . ?
Si1 N1 Al1 122.00(10) . . ?
C17A N2 Si2 118.3(7) . . ?
C17 N2 Si2 118.37(18) . . ?
C17A N2 Al1 117.6(7) . . ?
C17 N2 Al1 117.90(19) . . ?
Si2 N2 Al1 123.53(10) . . ?
C29 N3 C34 118.73(18) . . ?
C29 N3 Zn1 119.55(15) . . ?
C34 N3 Zn1 121.71(14) . . ?
C31 N4 C43 119.18(18) . . ?
C31 N4 Zn1 119.38(15) . . ?
C43 N4 Zn1 121.24(14) . . ?
C52 N5 Si3 118.36(13) . . ?
C52 N5 Al2 118.78(14) . . ?
Si3 N5 Al2 122.42(10) . . ?
C68 N6 Si4 118.32(14) . . ?
C68 N6 Al2 118.48(13) . . ?
Si4 N6 Al2 123.03(10) . . ?
C80 N7 C85 119.12(18) . . ?
C80 N7 Zn2 119.82(15) . . ?
C85 N7 Zn2 120.98(14) . . ?
C82 N8 C94 118.75(18) . . ?
C82 N8 Zn2 119.79(14) . . ?
C94 N8 Zn2 121.40(14) . . ?
C6 C1 C2 121.2(2) . . ?
C6 C1 N1 120.4(2) . . ?
C2 C1 N1 118.5(2) . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 C7 121.1(3) . . ?
C1 C2 C7 121.0(2) . . ?
C4 C3 C2 122.1(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 117.5(3) . . ?
C5 C6 C10 120.6(3) . . ?
C1 C6 C10 121.8(2) . . ?
C2 C7 C9 110.8(2) . . ?
C2 C7 C8 114.1(3) . . ?
C9 C7 C8 110.1(3) . . ?
C2 C7 H7 107.2 . . ?
C9 C7 H7 107.2 . . ?
C8 C7 H7 107.2 . . ?
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 C12 110.3(3) . . ?
C6 C10 C11 112.8(3) . . ?
C12 C10 C11 109.8(3) . . ?
C6 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
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 C26 C28 110.7(3) . . ?
C22 C26 C27 114.5(4) . . ?
C28 C26 C27 109.4(3) . . ?
C22 C26 H26 107.3 . . ?
C28 C26 H26 107.3 . . ?
C27 C26 H26 107.3 . . ?
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 . . ?
N3 C29 C30 124.8(2) . . ?
N3 C29 C32 118.8(2) . . ?
C30 C29 C32 116.4(2) . . ?
C29 C30 C31 129.7(2) . . ?
C29 C30 H30 115.2 . . ?
C31 C30 H30 115.2 . . ?
N4 C31 C30 124.9(2) . . ?
N4 C31 C33 119.1(2) . . ?
C30 C31 C33 116.0(2) . . ?
C29 C32 H32C 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32C C32 H32B 109.5 . . ?
C29 C32 H32A 109.5 . . ?
H32C C32 H32A 109.5 . . ?
H32B C32 H32A 109.5 . . ?
C31 C33 H33C 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33C C33 H33B 109.5 . . ?
C31 C33 H33A 109.5 . . ?
H33C C33 H33A 109.5 . . ?
H33B C33 H33A 109.5 . . ?
C39 C34 C35 120.8(2) . . ?
C39 C34 N3 120.3(2) . . ?
C35 C34 N3 118.8(2) . . ?
C36 C35 C34 117.9(2) . . ?
C36 C35 C40 120.7(3) . . ?
C34 C35 C40 121.4(2) . . ?
C37 C36 C35 122.6(3) . . ?
C37 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C38 C37 C36 118.0(2) . . ?
C38 C37 C41 121.1(3) . . ?
C36 C37 C41 120.9(3) . . ?
C37 C38 C39 121.6(3) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C34 C39 C38 119.0(2) . . ?
C34 C39 C42 121.5(2) . . ?
C38 C39 C42 119.4(3) . . ?
C35 C40 H40C 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40C C40 H40B 109.5 . . ?
C35 C40 H40A 109.5 . . ?
H40C C40 H40A 109.5 . . ?
H40B C40 H40A 109.5 . . ?
C37 C41 H41C 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41C C41 H41B 109.5 . . ?
C37 C41 H41A 109.5 . . ?
H41C C41 H41A 109.5 . . ?
H41B C41 H41A 109.5 . . ?
C39 C42 H42C 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42C C42 H42B 109.5 . . ?
C39 C42 H42A 109.5 . . ?
H42C C42 H42A 109.5 . . ?
H42B C42 H42A 109.5 . . ?
C48 C43 C44 120.9(2) . . ?
C48 C43 N4 119.1(2) . . ?
C44 C43 N4 120.0(2) . . ?
C43 C44 C45 118.0(2) . . ?
C43 C44 C49 121.8(2) . . ?
C45 C44 C49 120.2(3) . . ?
C46 C45 C44 122.3(3) . . ?
C46 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?
C45 C46 C47 118.2(2) . . ?
C45 C46 C50 121.3(3) . . ?
C47 C46 C50 120.5(3) . . ?
C46 C47 C48 122.1(2) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 H47 118.9 . . ?
C43 C48 C47 118.4(2) . . ?
C43 C48 C51 121.2(2) . . ?
C47 C48 C51 120.4(3) . . ?
C44 C49 H49C 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49C C49 H49B 109.5 . . ?
C44 C49 H49A 109.5 . . ?
H49C C49 H49A 109.5 . . ?
H49B C49 H49A 109.5 . . ?
C46 C50 H50C 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50C C50 H50B 109.5 . . ?
C46 C50 H50A 109.5 . . ?
H50C C50 H50A 109.5 . . ?
H50B C50 H50A 109.5 . . ?
C48 C51 H51C 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51C C51 H51B 109.5 . . ?
C48 C51 H51A 109.5 . . ?
H51C C51 H51A 109.5 . . ?
H51B C51 H51A 109.5 . . ?
C57 C52 C53 120.6(2) . . ?
C57 C52 N5 120.9(2) . . ?
C53 C52 N5 118.4(2) . . ?
C54 C53 C52 118.1(3) . . ?
C54 C53 C58 121.2(3) . . ?
C52 C53 C58 120.6(2) . . ?
C55 C54 C53 121.8(3) . . ?
C55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C54 C55 C56 119.7(3) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C55 C56 C57 121.6(3) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 H56 119.2 . . ?
C56 C57 C52 118.2(3) . . ?
C56 C57 C61 120.4(3) . . ?
C52 C57 C61 121.3(2) . . ?
C53 C58 C59 110.6(3) . . ?
C53 C58 C60 114.2(3) . . ?
C59 C58 C60 109.9(3) . . ?
C53 C58 H58 107.3 . . ?
C59 C58 H58 107.3 . . ?
C60 C58 H58 107.3 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 C63 114.1(3) . . ?
C57 C61 C62 110.1(2) . . ?
C63 C61 C62 109.5(3) . . ?
C57 C61 H61 107.6 . . ?
C63 C61 H61 107.6 . . ?
C62 C61 H61 107.6 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si3 C64 H64A 109.5 . . ?
Si3 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si3 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si3 C65 H65A 109.5 . . ?
Si3 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
Si3 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si4 C66 H66A 109.5 . . ?
Si4 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
Si4 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si4 C67 H67A 109.5 . . ?
Si4 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
Si4 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C73 C68 C69 120.3(2) . . ?
C73 C68 N6 120.7(2) . . ?
C69 C68 N6 119.0(2) . . ?
C70 C69 C68 118.6(3) . . ?
C70 C69 C74 120.8(3) . . ?
C68 C69 C74 120.6(2) . . ?
C71 C70 C69 121.6(3) . . ?
C71 C70 H70 119.2 . . ?
C69 C70 H70 119.2 . . ?
C70 C71 C72 120.1(3) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C71 C72 C73 120.9(3) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C68 C73 C72 118.5(3) . . ?
C68 C73 C77 122.0(2) . . ?
C72 C73 C77 119.5(3) . . ?
C69 C74 C76 110.5(2) . . ?
C69 C74 C75 113.9(3) . . ?
C76 C74 C75 110.2(3) . . ?
C69 C74 H74 107.3 . . ?
C76 C74 H74 107.3 . . ?
C75 C74 H74 107.3 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C77 C78 110.7(2) . . ?
C73 C77 C79 112.1(2) . . ?
C78 C77 C79 111.1(2) . . ?
C73 C77 H77 107.5 . . ?
C78 C77 H77 107.5 . . ?
C79 C77 H77 107.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N7 C80 C81 124.80(19) . . ?
N7 C80 C83 118.6(2) . . ?
C81 C80 C83 116.60(19) . . ?
C80 C81 C82 129.8(2) . . ?
C80 C81 H81 115.1 . . ?
C82 C81 H81 115.1 . . ?
N8 C82 C81 124.67(19) . . ?
N8 C82 C84 119.71(19) . . ?
C81 C82 C84 115.59(19) . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C90 C85 C86 121.3(2) . . ?
C90 C85 N7 118.9(2) . . ?
C86 C85 N7 119.8(2) . . ?
C85 C86 C87 117.9(2) . . ?
C85 C86 C91 121.7(2) . . ?
C87 C86 C91 120.3(3) . . ?
C88 C87 C86 121.8(3) . . ?
C88 C87 H87 119.1 . . ?
C86 C87 H87 119.1 . . ?
C87 C88 C89 118.7(2) . . ?
C87 C88 C92 121.0(3) . . ?
C89 C88 C92 120.3(3) . . ?
C88 C89 C90 121.9(3) . . ?
C88 C89 H89 119.1 . . ?
C90 C89 H89 119.1 . . ?
C85 C90 C89 118.4(3) . . ?
C85 C90 C93 121.0(2) . . ?
C89 C90 C93 120.6(3) . . ?
C86 C91 H91A 109.5 . . ?
C86 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C86 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C88 C92 H92A 109.5 . . ?
C88 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C88 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C99 C94 C95 120.6(2) . . ?
C99 C94 N8 119.3(2) . . ?
C95 C94 N8 120.1(2) . . ?
C94 C95 C96 118.7(2) . . ?
C94 C95 C100 121.7(2) . . ?
C96 C95 C100 119.6(2) . . ?
C97 C96 C95 121.6(3) . . ?
C97 C96 H96 119.2 . . ?
C95 C96 H96 119.2 . . ?
C96 C97 C98 118.4(2) . . ?
C96 C97 C101 120.9(3) . . ?
C98 C97 C101 120.7(3) . . ?
C97 C98 C99 122.2(3) . . ?
C97 C98 H98 118.9 . . ?
C99 C98 H98 118.9 . . ?
C94 C99 C98 118.5(2) . . ?
C94 C99 C102 121.0(2) . . ?
C98 C99 C102 120.5(2) . . ?
C95 C100 H10A 109.5 . . ?
C95 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C95 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C97 C101 H10D 109.5 . . ?
C97 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C97 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C99 C102 H10G 109.5 . . ?
C99 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C99 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C18 C17 C22 120.4(4) . . ?
C18 C17 N2 120.0(5) . . ?
C22 C17 N2 119.6(4) . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 C23 118.4(4) . . ?
C17 C18 C23 122.0(4) . . ?
C18 C19 C20 119.4(5) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.4(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 119.3(6) . . ?
C21 C22 C26 119.5(5) . . ?
C17 C22 C26 121.2(3) . . ?
C18 C23 C24 113.8(5) . . ?
C18 C23 C25 109.8(4) . . ?
C24 C23 C25 110.1(4) . . ?
C18 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
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 . . ?
C18A C17A C22A 120 . . ?
C18A C17A N2 125.1(9) . . ?
C22A C17A N2 114.9(9) . . ?
C19A C18A C17A 120 . . ?
C19A C18A C23A 119.3(10) . . ?
C17A C18A C23A 120.6(10) . . ?
C20A C19A C18A 120 . . ?
C20A C19A H19A 120 . . ?
C18A C19A H19A 120 . . ?
C19A C20A C21A 120 . . ?
C19A C20A H20A 120 . . ?
C21A C20A H20A 120 . . ?
C20A C21A C22A 120 . . ?
C20A C21A H21A 120 . . ?
C22A C21A H21A 120 . . ?
C21A C22A C17A 120 . . ?
C18A C23A C24A 113.7(12) . . ?
C18A C23A C25A 110.6(12) . . ?
C24A C23A C25A 107.7(14) . . ?
C18A C23A H23A 108.3 . . ?
C24A C23A H23A 108.3 . . ?
C25A C23A H23A 108.3 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?

_refine_special_details          SQUEEZE
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-3
_database_code_depnum_ccdc_archive 'CCDC 2183693'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;

_audit_creation_date             2021-09-28T15:21:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_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

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.8558(7)
_cell_length_b                   17.0958(8)
_cell_length_c                   19.1000(6)
_cell_angle_alpha                115.826(4)
_cell_angle_beta                 93.517(3)
_cell_angle_gamma                114.756(4)
_cell_volume                     4294.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120.00(10)
_cell_measurement_reflns_used    12196
_cell_measurement_theta_min      4.594
_cell_measurement_theta_max      73.239
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.084
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1652
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


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.382
_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_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      120.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_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_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_number            62418
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.6353
_diffrn_reflns_theta_max         73.3746
_diffrn_reflns_theta_full        74.0807
_diffrn_measured_fraction_theta_full 0.9779
_diffrn_measured_fraction_theta_max 0.9908
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_number_total             17097
_reflns_number_gt                13500
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1123P)²+5.8849P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         17097
_refine_ls_number_parameters     963
_refine_ls_number_restraints     28
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_ref         0.2228
_refine_ls_wR_factor_gt          0.2096
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.085

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.

 One of the methylene groups of a coordinated THF is disordered and was 
 modelled over two positions. The oxygen atom of the THF solvate is also
 disordered and was modelled over two positions.

;
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) . ?

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) . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-5
_database_code_depnum_ccdc_archive 'CCDC 2183696'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;

_audit_creation_date             2021-12-16T10:58:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_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

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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'

_cell_length_a                   14.56239(17)
_cell_length_b                   15.0196(2)
_cell_length_c                   25.1167(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.8850(10)
_cell_angle_gamma                90
_cell_volume                     5441.60(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    16204
_cell_measurement_theta_min      4.252
_cell_measurement_theta_max      72.89
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2072
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


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.55
_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_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_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_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.042
_diffrn_reflns_number            40320
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.747
_diffrn_reflns_theta_max         73.24
_diffrn_reflns_theta_full        74.0807
_diffrn_measured_fraction_theta_full 0.9789
_diffrn_measured_fraction_theta_max 0.9931
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_number_total             10851
_reflns_number_gt                9420
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+2.1406P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10851
_refine_ls_number_parameters     597
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.044

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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) . ?

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) . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-4-Mg
_database_code_depnum_ccdc_archive 'CCDC 2183695'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_Compound-4-Mg       
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     184.26 Check
RESPONSE:  The asymmetric unit contains 4 poorly defined toluene solvate  molecules. These were treated as a diffuse contribution to the overall   scattering without specific atom positions by SQUEEZE/PLATON
;
_vrf_PLAT602_Compound-4-Mg       
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check
RESPONSE:  The asymmetric unit contains 4 poorly defined toluene solvate  molecules. These were treated as a diffuse contribution to the overall   scattering without specific atom positions by SQUEEZE/PLATON
;
_vrf_PLAT049_Compound-4-Mg       
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.8916 Check
RESPONSE:  The asymmetric unit contains 4 poorly defined toluene solvate  molecules. These were treated as a diffuse contribution to the overall   scattering without specific atom positions by SQUEEZE/PLATON
;
_vrf_PLAT051_Compound-4-Mg       
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .       7.45 %
RESPONSE:  The asymmetric unit contains 4 poorly defined toluene solvate  molecules. These were treated as a diffuse contribution to the overall   scattering without specific atom positions by SQUEEZE/PLATON
;
# Added during the CSD deposition process: Monday 04 July 2022 07:32 AM
# end Validation Reply Form


_audit_creation_date             2022-03-10T15:23:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '2(C51 H75 Al Mg N4 O2 Si2), 4(C7 H8)'
_chemical_formula_sum            'C130 H182 Al2 Mg2 N8 O4 Si4'
_chemical_formula_weight         2135.77

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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'

_cell_length_a                   19.0112(4)
_cell_length_b                   26.6902(5)
_cell_length_c                   26.0942(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.081(2)
_cell_angle_gamma                90
_cell_volume                     13166.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    19645
_cell_measurement_theta_min      4.041
_cell_measurement_theta_max      73.291
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4624
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 -3 13 0.0995
-10 -9 -2 0.0731
6 10 -11 0.1107
8 7 -12 0.1122
-9 -4 -10 0.0494
8 6 10 0.0858
10 4 7 0.0667
-7 -8 12 0.1299
7 8 10 0.1
10 2 9 0.0847
10 -4 7 0.1105
-8 -7 -10 0.05
2 -10 13 0.1724
0 3 -17 0.0875
-9 3 12 0.1154
7 -14 -6 0.135
-12 -3 6 0.0733
-11 -7 5 0.0836
9 11 -4 0.0922
-1 -1 17 0.1146
-3 17 0 0.2292
10 9 -5 0.0895
-12 -4 -1 0.054
9 11 2 0.0867
11 7 2 0.0646
9 9 7 0.0839
11 -1 5 0.0851
-9 -2 -9 0.0497


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.031
_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_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0744866
_diffrn_orient_matrix_ub_12      -0.0233487
_diffrn_orient_matrix_ub_13      -0.0069833
_diffrn_orient_matrix_ub_21      -0.0035656
_diffrn_orient_matrix_ub_22      0.0086385
_diffrn_orient_matrix_ub_23      -0.0586206
_diffrn_orient_matrix_ub_31      0.0328387
_diffrn_orient_matrix_ub_32      -0.0520541
_diffrn_orient_matrix_ub_33      -0.0065791
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_number            87564
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.4573
_diffrn_reflns_theta_max         73.4317
_diffrn_reflns_theta_full        74.0807
_diffrn_measured_fraction_theta_full 0.9776
_diffrn_measured_fraction_theta_max 0.9884
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_reflns_number_total             26221
_reflns_number_gt                18454
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1121P)²+9.0123P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         26221
_refine_ls_number_parameters     1139
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.211
_refine_ls_wR_factor_gt          0.1931
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.947
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.061

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 0.06784(3) 0.78916(2) 0.24413(3) 0.03109(14) Uani 1 d . .
Si2 Si -0.08601(3) 0.77536(2) 0.26466(3) 0.03387(15) Uani 1 d . .
Si3 Si 0.57237(4) 0.53273(3) 0.24430(3) 0.03915(16) Uani 1 d . .
Si4 Si 0.41589(3) 0.53325(2) 0.26052(3) 0.03565(16) Uani 1 d . .
Al1 Al 0.00810(3) 0.68223(2) 0.25207(2) 0.02237(13) Uani 1 d . .
Al2 Al 0.49444(3) 0.43233(2) 0.25056(2) 0.02367(14) Uani 1 d . .
Mg1 Mg 0.01715(4) 0.55342(3) 0.25241(3) 0.03135(17) Uani 1 d . .
Mg2 Mg 0.48828(5) 0.30356(3) 0.25223(3) 0.03689(19) Uani 1 d . .
O1 O -0.01328(9) 0.80453(6) 0.25498(8) 0.0394(4) Uani 1 d . .
O2 O 0.01694(9) 0.62086(5) 0.25088(6) 0.0316(3) Uani 1 d . .
O3 O 0.49417(10) 0.55513(6) 0.25154(8) 0.0445(4) Uani 1 d . .
O4 O 0.49587(11) 0.37080(6) 0.25113(7) 0.0411(4) Uani 1 d . .
N1 N 0.06684(10) 0.72649(6) 0.22732(7) 0.0265(4) Uani 1 d . .
N2 N -0.06366(10) 0.71386(6) 0.27834(7) 0.0272(4) Uani 1 d . .
N3 N 0.00675(11) 0.50391(7) 0.19424(7) 0.0337(4) Uani 1 d . .
N4 N 0.03470(12) 0.50352(7) 0.30976(8) 0.0362(4) Uani 1 d . .
N5 N 0.56147(10) 0.47091(7) 0.22700(7) 0.0295(4) Uani 1 d . .
N6 N 0.42658(10) 0.47042(7) 0.27396(7) 0.0277(4) Uani 1 d . .
N7 N 0.47613(14) 0.25427(8) 0.19425(8) 0.0423(5) Uani 1 d . .
N8 N 0.49745(15) 0.25381(8) 0.31005(8) 0.0456(6) Uani 1 d . .
C1 C 0.10911(14) 0.70981(9) 0.18800(10) 0.0366(5) Uani 1 d . .
C2 C 0.17883(15) 0.69364(11) 0.20073(13) 0.0503(7) Uani 1 d . .
C3 C 0.2178(2) 0.67888(15) 0.16071(19) 0.0791(13) Uani 1 d . .
H3 H 0.2652 0.6679 0.1686 0.095 Uiso 1 calc . .
C4 C 0.1890(3) 0.67999(18) 0.11057(19) 0.0938(17) Uani 1 d . .
H4 H 0.2168 0.6705 0.084 0.113 Uiso 1 calc . .
C5 C 0.1199(3) 0.69484(17) 0.09834(15) 0.0812(13) Uani 1 d . .
H5 H 0.1002 0.6946 0.0633 0.097 Uiso 1 calc . .
C6 C 0.07867(19) 0.71010(12) 0.13610(11) 0.0529(7) Uani 1 d . .
C7 C 0.21087(15) 0.68950(12) 0.25580(15) 0.0572(8) Uani 1 d . .
H7 H 0.1807 0.71 0.2769 0.069 Uiso 1 calc . .
C8 C 0.20808(18) 0.63546(13) 0.27539(17) 0.0692(10) Uani 1 d . .
H8A H 0.1587 0.6243 0.2732 0.104 Uiso 1 calc . .
H8B H 0.229 0.6339 0.3113 0.104 Uiso 1 calc . .
H8C H 0.2347 0.6136 0.2542 0.104 Uiso 1 calc . .
C9 C 0.2857(2) 0.70968(17) 0.2663(2) 0.0988(18) Uani 1 d . .
H9A H 0.3171 0.6909 0.2458 0.148 Uiso 1 calc . .
H9B H 0.302 0.7059 0.303 0.148 Uiso 1 calc . .
H9C H 0.2863 0.7452 0.2569 0.148 Uiso 1 calc . .
C10 C 0.0009(2) 0.72440(13) 0.12280(12) 0.0607(8) Uani 1 d . .
H10 H -0.0122 0.7475 0.1504 0.073 Uiso 1 calc . .
C11 C -0.0461(2) 0.67749(14) 0.12391(14) 0.0661(9) Uani 1 d . .
H11A H -0.0958 0.6871 0.1162 0.099 Uiso 1 calc . .
H11B H -0.0389 0.6621 0.1582 0.099 Uiso 1 calc . .
H11C H -0.0333 0.6535 0.098 0.099 Uiso 1 calc . .
C12 C -0.0144(4) 0.7516(2) 0.07162(19) 0.117(2) Uani 1 d . .
H12A H 0.0148 0.7818 0.0718 0.175 Uiso 1 calc . .
H12B H -0.0645 0.7609 0.0665 0.175 Uiso 1 calc . .
H12C H -0.0033 0.7295 0.0436 0.175 Uiso 1 calc . .
C13 C 0.09651(15) 0.82848(10) 0.19142(12) 0.0478(6) Uani 1 d . .
H13A H 0.0651 0.8226 0.1597 0.072 Uiso 1 calc . .
H13B H 0.1451 0.8197 0.1857 0.072 Uiso 1 calc . .
H13C H 0.0945 0.8639 0.201 0.072 Uiso 1 calc . .
C14 C 0.12500(16) 0.80386(11) 0.30456(12) 0.0509(7) Uani 1 d . .
H14A H 0.1199 0.8393 0.3131 0.076 Uiso 1 calc . .
H14B H 0.1745 0.7968 0.2997 0.076 Uiso 1 calc . .
H14C H 0.1108 0.7831 0.3327 0.076 Uiso 1 calc . .
C15 C -0.14685(17) 0.78384(12) 0.20439(14) 0.0568(8) Uani 1 d . .
H15A H -0.1527 0.8197 0.1969 0.085 Uiso 1 calc . .
H15B H -0.193 0.769 0.2089 0.085 Uiso 1 calc . .
H15C H -0.1269 0.7673 0.1757 0.085 Uiso 1 calc . .
C16 C -0.12608(15) 0.80436(10) 0.31948(13) 0.0503(7) Uani 1 d . .
H16A H -0.0915 0.8044 0.3501 0.075 Uiso 1 calc . .
H16B H -0.1679 0.7851 0.3266 0.075 Uiso 1 calc . .
H16C H -0.14 0.8389 0.3106 0.075 Uiso 1 calc . .
C17 C -0.09966(13) 0.68747(9) 0.31588(10) 0.0347(5) Uani 1 d . .
C18 C -0.16230(14) 0.66070(11) 0.30079(12) 0.0466(6) Uani 1 d . .
C19 C -0.19463(19) 0.63566(15) 0.33988(16) 0.0692(10) Uani 1 d . .
H19 H -0.2371 0.6175 0.3308 0.083 Uiso 1 calc . .
C20 C -0.1673(2) 0.63676(19) 0.38926(16) 0.0838(13) Uani 1 d . .
H20 H -0.1909 0.62 0.4146 0.101 Uiso 1 calc . .
C21 C -0.1055(2) 0.66194(16) 0.40348(14) 0.0708(10) Uani 1 d . .
H21 H -0.0862 0.6617 0.4386 0.085 Uiso 1 calc . .
C22 C -0.07088(17) 0.68757(11) 0.36799(11) 0.0474(6) Uani 1 d . .
C23 C -0.19259(14) 0.65782(11) 0.24587(14) 0.0509(7) Uani 1 d . .
H23 H -0.1638 0.6802 0.2256 0.061 Uiso 1 calc . .
C24 C -0.18731(19) 0.60489(13) 0.22467(17) 0.0678(10) Uani 1 d . .
H24A H -0.1381 0.5934 0.2302 0.102 Uiso 1 calc . .
H24B H -0.2031 0.6049 0.1877 0.102 Uiso 1 calc . .
H24C H -0.2174 0.5823 0.2425 0.102 Uiso 1 calc . .
C25 C -0.26933(18) 0.67642(14) 0.23798(17) 0.0698(10) Uani 1 d . .
H25A H -0.2995 0.6538 0.2556 0.105 Uiso 1 calc . .
H25B H -0.2855 0.6771 0.2011 0.105 Uiso 1 calc . .
H25C H -0.272 0.7102 0.2523 0.105 Uiso 1 calc . .
C26 C -0.00148(18) 0.71405(13) 0.38450(11) 0.0533(7) Uani 1 d . .
H26 H 0.0035 0.7418 0.3594 0.064 Uiso 1 calc . .
C27 C 0.0027(3) 0.7375(2) 0.43852(16) 0.0966(16) Uani 1 d . .
H27A H -0.0399 0.7575 0.4416 0.145 Uiso 1 calc . .
H27B H 0.0445 0.7591 0.4439 0.145 Uiso 1 calc . .
H27C H 0.0061 0.7109 0.4646 0.145 Uiso 1 calc . .
C28 C 0.0610(2) 0.67824(14) 0.38126(13) 0.0617(8) Uani 1 d . .
H28A H 0.0608 0.6526 0.4081 0.093 Uiso 1 calc . .
H28B H 0.1054 0.6971 0.3863 0.093 Uiso 1 calc . .
H28C H 0.0568 0.6621 0.3473 0.093 Uiso 1 calc . .
C29 C 0.01631(13) 0.45523(8) 0.20225(9) 0.0327(5) Uani 1 d . .
C30 C 0.02975(14) 0.43309(8) 0.25129(9) 0.0344(5) Uani 1 d . .
H30 H 0.0342 0.3976 0.251 0.041 Uiso 1 calc . .
C31 C 0.03759(13) 0.45473(8) 0.30036(9) 0.0334(5) Uani 1 d . .
C32 C 0.01595(15) 0.42000(9) 0.15686(10) 0.0395(5) Uani 1 d . .
H32A H -0.0254 0.427 0.1322 0.059 Uiso 1 calc . .
H32B H 0.0139 0.3853 0.1689 0.059 Uiso 1 calc . .
H32C H 0.0592 0.4249 0.1401 0.059 Uiso 1 calc . .
C33 C 0.05192(17) 0.41916(9) 0.34520(10) 0.0453(6) Uani 1 d . .
H33A H 0.0976 0.4274 0.3644 0.068 Uiso 1 calc . .
H33B H 0.0532 0.3847 0.3323 0.068 Uiso 1 calc . .
H33C H 0.0143 0.4223 0.368 0.068 Uiso 1 calc . .
C34 C -0.00812(15) 0.52124(9) 0.14231(9) 0.0371(5) Uani 1 d . .
C35 C 0.04591(17) 0.54527(10) 0.11914(10) 0.0466(6) Uani 1 d . .
C36 C 0.0319(2) 0.56189(12) 0.06819(12) 0.0588(8) Uani 1 d . .
H36 H 0.0686 0.5775 0.0519 0.071 Uiso 1 calc . .
C37 C -0.0344(2) 0.55605(12) 0.04087(11) 0.0585(8) Uani 1 d . .
C38 C -0.08757(19) 0.53471(11) 0.06525(11) 0.0534(7) Uani 1 d . .
H38 H -0.1334 0.5317 0.0471 0.064 Uiso 1 calc . .
C39 C -0.07610(16) 0.51736(10) 0.11602(10) 0.0432(6) Uani 1 d . .
C40 C 0.1173(2) 0.55337(15) 0.14796(14) 0.0674(10) Uani 1 d . .
H40A H 0.1505 0.5643 0.124 0.101 Uiso 1 calc . .
H40B H 0.1342 0.522 0.1644 0.101 Uiso 1 calc . .
H40C H 0.1141 0.5791 0.1744 0.101 Uiso 1 calc . .
C41 C -0.0469(3) 0.57280(17) -0.01530(14) 0.0864(14) Uani 1 d . .
H41A H -0.0902 0.5573 -0.0317 0.13 Uiso 1 calc . .
H41B H -0.0067 0.5625 -0.0335 0.13 Uiso 1 calc . .
H41C H -0.0516 0.6093 -0.0168 0.13 Uiso 1 calc . .
C42 C -0.13559(18) 0.49516(13) 0.14053(13) 0.0585(8) Uani 1 d . .
H42A H -0.1795 0.4991 0.1176 0.088 Uiso 1 calc . .
H42B H -0.1402 0.5122 0.1733 0.088 Uiso 1 calc . .
H42C H -0.1264 0.4595 0.147 0.088 Uiso 1 calc . .
C43 C 0.04036(15) 0.52052(9) 0.36211(9) 0.0381(5) Uani 1 d . .
C44 C 0.10686(17) 0.53303(10) 0.38775(10) 0.0452(6) Uani 1 d . .
C45 C 0.11037(19) 0.55193(11) 0.43762(11) 0.0527(7) Uani 1 d . .
H45 H 0.1551 0.5606 0.4551 0.063 Uiso 1 calc . .
C46 C 0.0497(2) 0.55842(12) 0.46254(12) 0.0579(8) Uani 1 d . .
C47 C -0.0150(2) 0.54556(14) 0.43672(13) 0.0636(9) Uani 1 d . .
H47 H -0.0566 0.5494 0.4536 0.076 Uiso 1 calc . .
C48 C -0.02076(18) 0.52709(12) 0.38657(11) 0.0508(7) Uani 1 d . .
C49 C 0.1731(2) 0.52656(16) 0.36230(15) 0.0708(10) Uani 1 d . .
H49A H 0.2128 0.5419 0.3837 0.106 Uiso 1 calc . .
H49B H 0.1675 0.5427 0.3284 0.106 Uiso 1 calc . .
H49C H 0.1825 0.4908 0.3582 0.106 Uiso 1 calc . .
C50 C 0.0534(3) 0.58071(16) 0.51638(14) 0.0813(12) Uani 1 d . .
H50A H 0.0467 0.6171 0.5139 0.122 Uiso 1 calc . .
H50B H 0.0997 0.5734 0.5351 0.122 Uiso 1 calc . .
H50C H 0.0162 0.566 0.5349 0.122 Uiso 1 calc . .
C51 C -0.0918(2) 0.51349(18) 0.35936(15) 0.0752(11) Uani 1 d . .
H51A H -0.1266 0.5117 0.3844 0.113 Uiso 1 calc . .
H51B H -0.0887 0.4809 0.3425 0.113 Uiso 1 calc . .
H51C H -0.1064 0.539 0.3334 0.113 Uiso 1 calc . .
C52 C 0.60260(13) 0.45116(11) 0.18884(11) 0.0415(6) Uani 1 d . .
C53 C 0.66989(16) 0.43062(14) 0.20254(14) 0.0583(8) Uani 1 d . .
C54 C 0.7077(2) 0.41338(19) 0.16322(19) 0.0855(13) Uani 1 d . .
H54 H 0.7529 0.3987 0.1718 0.103 Uiso 1 calc . .
C55 C 0.6812(3) 0.4170(2) 0.11219(19) 0.0943(15) Uani 1 d . .
H55 H 0.7092 0.4065 0.0861 0.113 Uiso 1 calc . .
C56 C 0.6143(2) 0.43592(18) 0.09881(15) 0.0782(12) Uani 1 d . .
H56 H 0.5956 0.437 0.0636 0.094 Uiso 1 calc . .
C57 C 0.57383(18) 0.45348(13) 0.13652(12) 0.0536(7) Uani 1 d . .
C58 C 0.69952(17) 0.42456(14) 0.25827(15) 0.0636(9) Uani 1 d . .
H58 H 0.6681 0.4435 0.2798 0.076 Uiso 1 calc . .
C59 C 0.6985(2) 0.37043(17) 0.27436(19) 0.0846(13) Uani 1 d . .
H59A H 0.6504 0.3571 0.267 0.127 Uiso 1 calc . .
H59B H 0.7135 0.3678 0.3114 0.127 Uiso 1 calc . .
H59C H 0.7309 0.3512 0.2551 0.127 Uiso 1 calc . .
C60 C 0.7738(2) 0.44634(19) 0.2687(2) 0.0956(16) Uani 1 d . .
H60A H 0.7918 0.4405 0.3048 0.143 Uiso 1 calc . .
H60B H 0.7723 0.4824 0.2617 0.143 Uiso 1 calc . .
H60C H 0.8051 0.43 0.2462 0.143 Uiso 1 calc . .
C61 C 0.49996(18) 0.47332(13) 0.12144(11) 0.0543(7) Uani 1 d . .
H61 H 0.4896 0.4984 0.1481 0.065 Uiso 1 calc . .
C62 C 0.44516(19) 0.43158(13) 0.12173(13) 0.0579(8) Uani 1 d . .
H62A H 0.4502 0.4085 0.0932 0.087 Uiso 1 calc . .
H62B H 0.3976 0.4461 0.1178 0.087 Uiso 1 calc . .
H62C H 0.4525 0.4133 0.1544 0.087 Uiso 1 calc . .
C63 C 0.4911(3) 0.4999(2) 0.06916(18) 0.1008(17) Uani 1 d . .
H63A H 0.5202 0.5302 0.0709 0.151 Uiso 1 calc . .
H63B H 0.4413 0.5089 0.0604 0.151 Uiso 1 calc . .
H63C H 0.5061 0.4774 0.0427 0.151 Uiso 1 calc . .
C64 C 0.62673(18) 0.54268(13) 0.30683(13) 0.0612(8) Uani 1 d . .
H64A H 0.6285 0.5785 0.315 0.092 Uiso 1 calc . .
H64B H 0.6748 0.5302 0.3045 0.092 Uiso 1 calc . .
H64C H 0.6056 0.5245 0.334 0.092 Uiso 1 calc . .
C65 C 0.6132(2) 0.56763(14) 0.19306(15) 0.0688(10) Uani 1 d . .
H65A H 0.5829 0.5647 0.1604 0.103 Uiso 1 calc . .
H65B H 0.6599 0.5535 0.1891 0.103 Uiso 1 calc . .
H65C H 0.6181 0.603 0.2027 0.103 Uiso 1 calc . .
C66 C 0.35832(18) 0.54782(13) 0.19983(13) 0.0598(8) Uani 1 d . .
H66A H 0.3618 0.5836 0.192 0.09 Uiso 1 calc . .
H66B H 0.3091 0.5395 0.2043 0.09 Uiso 1 calc . .
H66C H 0.3738 0.5281 0.1714 0.09 Uiso 1 calc . .
C67 C 0.38007(17) 0.56672(12) 0.31493(14) 0.0563(8) Uani 1 d . .
H67A H 0.4129 0.5629 0.3463 0.084 Uiso 1 calc . .
H67B H 0.334 0.5525 0.3206 0.084 Uiso 1 calc . .
H67C H 0.3744 0.6024 0.3065 0.084 Uiso 1 calc . .
C68 C 0.38024(15) 0.44696(10) 0.30713(11) 0.0435(6) Uani 1 d . .
C69 C 0.31609(18) 0.42576(15) 0.28591(17) 0.0678(10) Uani 1 d . .
C70 C 0.2734(3) 0.4039(2) 0.3198(3) 0.122(2) Uani 1 d . .
H70 H 0.2295 0.3897 0.3062 0.146 Uiso 1 calc . .
C71 C 0.2922(4) 0.4020(3) 0.3720(3) 0.153(4) Uani 1 d . .
H71 H 0.2615 0.387 0.3941 0.184 Uiso 1 calc . .
C72 C 0.3567(4) 0.4224(2) 0.3925(2) 0.117(2) Uani 1 d . .
H72 H 0.3704 0.4208 0.4285 0.14 Uiso 1 calc . .
C73 C 0.4011(2) 0.44491(13) 0.36018(13) 0.0641(9) Uani 1 d . .
C74 C 0.29477(18) 0.42352(16) 0.22943(18) 0.0757(11) Uani 1 d . .
H74 H 0.3273 0.446 0.2123 0.091 Uiso 1 calc . .
C75 C 0.3053(2) 0.36966(18) 0.2099(2) 0.0940(16) Uani 1 d . .
H75A H 0.3549 0.3598 0.2182 0.141 Uiso 1 calc . .
H75B H 0.2929 0.3684 0.1725 0.141 Uiso 1 calc . .
H75C H 0.2749 0.3466 0.2267 0.141 Uiso 1 calc . .
C76 C 0.2193(2) 0.4420(2) 0.2146(3) 0.129(3) Uani 1 d . .
H76A H 0.1859 0.4195 0.2293 0.194 Uiso 1 calc . .
H76B H 0.2093 0.4424 0.177 0.194 Uiso 1 calc . .
H76C H 0.2143 0.4759 0.2281 0.194 Uiso 1 calc . .
C77 C 0.4736(3) 0.46526(15) 0.38236(13) 0.0744(11) Uani 1 d . .
H77 H 0.4875 0.4912 0.3577 0.089 Uiso 1 calc . .
C78 C 0.5288(3) 0.42374(17) 0.38376(17) 0.0944(16) Uani 1 d . .
H78A H 0.576 0.4381 0.3924 0.142 Uiso 1 calc . .
H78B H 0.5264 0.4075 0.3499 0.142 Uiso 1 calc . .
H78C H 0.5194 0.3989 0.4099 0.142 Uiso 1 calc . .
C79 C 0.4793(5) 0.4895(3) 0.4351(2) 0.155(3) Uani 1 d . .
H79A H 0.5172 0.4733 0.4576 0.232 Uiso 1 calc . .
H79B H 0.4344 0.4857 0.45 0.232 Uiso 1 calc . .
H79C H 0.4901 0.5252 0.4319 0.232 Uiso 1 calc . .
C80 C 0.4860(2) 0.20558(10) 0.20272(11) 0.0527(8) Uani 1 d . .
C81 C 0.4959(2) 0.18340(10) 0.25176(11) 0.0651(11) Uani 1 d . .
H81 H 0.5006 0.148 0.2516 0.078 Uiso 1 calc . .
C82 C 0.4999(2) 0.20506(10) 0.30083(11) 0.0567(8) Uani 1 d . .
C83 C 0.4868(3) 0.17045(11) 0.15727(12) 0.0681(11) Uani 1 d . .
H83A H 0.4412 0.1722 0.136 0.102 Uiso 1 calc . .
H83B H 0.4951 0.1361 0.1698 0.102 Uiso 1 calc . .
H83C H 0.5247 0.1803 0.1366 0.102 Uiso 1 calc . .
C84 C 0.5085(3) 0.16925(12) 0.34608(13) 0.0849(15) Uani 1 d . .
H84A H 0.5507 0.1784 0.3691 0.127 Uiso 1 calc . .
H84B H 0.5137 0.135 0.3335 0.127 Uiso 1 calc . .
H84C H 0.4667 0.1711 0.365 0.127 Uiso 1 calc . .
C85 C 0.46461(15) 0.27178(8) 0.14201(9) 0.0356(5) Uani 1 d . .
C86 C 0.39823(16) 0.27134(10) 0.11475(10) 0.0438(6) Uani 1 d . .
C87 C 0.39030(17) 0.29060(11) 0.06451(11) 0.0484(6) Uani 1 d . .
H87 H 0.3447 0.2903 0.0457 0.058 Uiso 1 calc . .
C88 C 0.44634(16) 0.31002(10) 0.04142(10) 0.0436(6) Uani 1 d . .
C89 C 0.51257(16) 0.31071(11) 0.06957(10) 0.0453(6) Uani 1 d . .
H89 H 0.5517 0.3238 0.0541 0.054 Uiso 1 calc . .
C90 C 0.52299(16) 0.29271(10) 0.11997(10) 0.0435(6) Uani 1 d . .
C91 C 0.3362(2) 0.25043(15) 0.13809(14) 0.0678(10) Uani 1 d . .
H91A H 0.3375 0.2138 0.1366 0.102 Uiso 1 calc . .
H91B H 0.2924 0.2625 0.1189 0.102 Uiso 1 calc . .
H91C H 0.3379 0.2613 0.1741 0.102 Uiso 1 calc . .
C92 C 0.4371(2) 0.33070(15) -0.01303(12) 0.0659(9) Uani 1 d . .
H92A H 0.3899 0.3221 -0.0294 0.099 Uiso 1 calc . .
H92B H 0.473 0.3161 -0.0329 0.099 Uiso 1 calc . .
H92C H 0.4425 0.3672 -0.0119 0.099 Uiso 1 calc . .
C93 C 0.59466(19) 0.29643(18) 0.14972(14) 0.0723(10) Uani 1 d . .
H93A H 0.6288 0.3086 0.127 0.108 Uiso 1 calc . .
H93B H 0.6093 0.2633 0.1631 0.108 Uiso 1 calc . .
H93C H 0.5927 0.3198 0.1785 0.108 Uiso 1 calc . .
C94 C 0.50135(16) 0.27046(9) 0.36268(10) 0.0404(6) Uani 1 d . .
C95 C 0.43924(17) 0.28220(12) 0.38394(11) 0.0500(7) Uani 1 d . .
C96 C 0.44433(19) 0.29956(13) 0.43459(12) 0.0567(8) Uani 1 d . .
H96 H 0.4022 0.3077 0.4494 0.068 Uiso 1 calc . .
C97 C 0.50880(18) 0.30535(11) 0.46403(10) 0.0484(7) Uani 1 d . .
C98 C 0.56883(18) 0.29470(12) 0.44167(11) 0.0520(7) Uani 1 d . .
H98 H 0.6135 0.299 0.4612 0.062 Uiso 1 calc . .
C99 C 0.56640(17) 0.27767(11) 0.39113(11) 0.0478(6) Uani 1 d . .
C100 C 0.3676(2) 0.2766(2) 0.35291(18) 0.1002(18) Uani 1 d . .
H10A H 0.3654 0.2982 0.3224 0.15 Uiso 1 calc . .
H10B H 0.3303 0.2863 0.3742 0.15 Uiso 1 calc . .
H10C H 0.3607 0.2416 0.3421 0.15 Uiso 1 calc . .
C101 C 0.5122(2) 0.32359(14) 0.51887(12) 0.0677(10) Uani 1 d . .
H10D H 0.5594 0.3171 0.5365 0.101 Uiso 1 calc . .
H10E H 0.4768 0.3059 0.5367 0.101 Uiso 1 calc . .
H10F H 0.5026 0.3597 0.5191 0.101 Uiso 1 calc . .
C102 C 0.6338(2) 0.2675(2) 0.36850(16) 0.0860(13) Uani 1 d . .
H10G H 0.6385 0.291 0.3402 0.129 Uiso 1 calc . .
H10H H 0.6334 0.2331 0.3553 0.129 Uiso 1 calc . .
H10I H 0.6738 0.2718 0.3951 0.129 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.

 The asymmetric unit contains 4 poorly defined toluene solvate
 molecules. These were treated as a diffuse contribution to the overall 
 scattering without specific atom positions by SQUEEZE/PLATON

 Details as follows:

loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.251  0.661  1.000      1104       162 ' '
   2  0.251  0.833  0.500      1104       162 ' '
   3  0.748  0.122  0.500      1096       161 ' '
   4  0.748  0.375  1.000      1096       161 ' '
_platon_squeeze_details

;

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 1.6491(18) . ?
Si1 N1 1.7289(18) . ?
Si1 C13 1.857(3) . ?
Si1 C14 1.860(3) . ?
Si2 O1 1.6297(17) . ?
Si2 N2 1.7232(18) . ?
Si2 C16 1.859(3) . ?
Si2 C15 1.865(3) . ?
Si3 O3 1.632(2) . ?
Si3 N5 1.717(2) . ?
Si3 C64 1.856(3) . ?
Si3 C65 1.864(3) . ?
Si4 O3 1.6384(19) . ?
Si4 N6 1.7208(19) . ?
Si4 C67 1.866(3) . ?
Si4 C66 1.868(3) . ?
Al1 O2 1.6472(15) . ?
Al1 N1 1.7922(18) . ?
Al1 N2 1.8006(18) . ?
Al2 O4 1.6426(17) . ?
Al2 N5 1.7966(19) . ?
Al2 N6 1.7993(19) . ?
Mg1 O2 1.8004(16) . ?
Mg1 N4 2.005(2) . ?
Mg1 N3 2.007(2) . ?
Mg2 O4 1.8009(18) . ?
Mg2 N7 2.000(2) . ?
Mg2 N8 2.004(2) . ?
N1 C1 1.439(3) . ?
N2 C17 1.437(3) . ?
N3 C29 1.325(3) . ?
N3 C34 1.431(3) . ?
N4 C31 1.327(3) . ?
N4 C43 1.433(3) . ?
N5 C52 1.430(3) . ?
N6 C68 1.442(3) . ?
N7 C80 1.328(3) . ?
N7 C85 1.436(3) . ?
N8 C82 1.325(3) . ?
N8 C94 1.438(3) . ?
C1 C2 1.400(4) . ?
C1 C6 1.415(4) . ?
C2 C3 1.399(4) . ?
C2 C7 1.504(5) . ?
C3 C4 1.364(7) . ?
C3 H3 0.95 . ?
C4 C5 1.377(7) . ?
C4 H4 0.95 . ?
C5 C6 1.384(5) . ?
C5 H5 0.95 . ?
C6 C10 1.531(5) . ?
C7 C9 1.519(5) . ?
C7 C8 1.533(5) . ?
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 C12 1.520(5) . ?
C10 C11 1.540(5) . ?
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 C18 1.409(4) . ?
C17 C22 1.411(4) . ?
C18 C19 1.414(4) . ?
C18 C23 1.489(5) . ?
C19 C20 1.337(6) . ?
C19 H19 0.95 . ?
C20 C21 1.370(6) . ?
C20 H20 0.95 . ?
C21 C22 1.374(4) . ?
C21 H21 0.95 . ?
C22 C26 1.518(5) . ?
C23 C24 1.524(4) . ?
C23 C25 1.534(4) . ?
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 1.535(4) . ?
C26 C27 1.537(5) . ?
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 1.408(3) . ?
C29 C32 1.512(3) . ?
C30 C31 1.398(3) . ?
C30 H30 0.95 . ?
C31 C33 1.509(3) . ?
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 C35 1.401(4) . ?
C34 C39 1.401(4) . ?
C35 C36 1.400(4) . ?
C35 C40 1.497(5) . ?
C36 C37 1.389(5) . ?
C36 H36 0.95 . ?
C37 C38 1.374(5) . ?
C37 C41 1.527(4) . ?
C38 C39 1.399(4) . ?
C38 H38 0.95 . ?
C39 C42 1.481(5) . ?
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 C48 1.395(4) . ?
C43 C44 1.407(4) . ?
C44 C45 1.391(4) . ?
C44 C49 1.495(5) . ?
C45 C46 1.394(5) . ?
C45 H45 0.95 . ?
C46 C47 1.382(5) . ?
C46 C50 1.520(4) . ?
C47 C48 1.392(4) . ?
C47 H47 0.95 . ?
C48 C51 1.502(5) . ?
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 . ?
C52 C53 1.403(4) . ?
C52 C57 1.417(4) . ?
C53 C54 1.392(5) . ?
C53 C58 1.511(5) . ?
C54 C55 1.376(7) . ?
C54 H54 0.95 . ?
C55 C56 1.379(7) . ?
C55 H55 0.95 . ?
C56 C57 1.393(5) . ?
C56 H56 0.95 . ?
C57 C61 1.513(5) . ?
C58 C59 1.505(6) . ?
C58 C60 1.525(5) . ?
C58 H58 1 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 C62 1.526(5) . ?
C61 C63 1.530(5) . ?
C61 H61 1 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C68 C73 1.400(5) . ?
C68 C69 1.404(5) . ?
C69 C70 1.389(6) . ?
C69 C74 1.488(6) . ?
C70 C71 1.374(10) . ?
C70 H70 0.95 . ?
C71 C72 1.394(10) . ?
C71 H71 0.95 . ?
C72 C73 1.391(5) . ?
C72 H72 0.95 . ?
C73 C77 1.537(6) . ?
C74 C76 1.527(6) . ?
C74 C75 1.545(6) . ?
C74 H74 1 . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
C76 H76A 0.98 . ?
C76 H76B 0.98 . ?
C76 H76C 0.98 . ?
C77 C79 1.515(5) . ?
C77 C78 1.523(6) . ?
C77 H77 1 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 H79A 0.98 . ?
C79 H79B 0.98 . ?
C79 H79C 0.98 . ?
C80 C81 1.404(4) . ?
C80 C83 1.513(4) . ?
C81 C82 1.399(4) . ?
C81 H81 0.95 . ?
C82 C84 1.514(4) . ?
C83 H83A 0.98 . ?
C83 H83B 0.98 . ?
C83 H83C 0.98 . ?
C84 H84A 0.98 . ?
C84 H84B 0.98 . ?
C84 H84C 0.98 . ?
C85 C86 1.381(4) . ?
C85 C90 1.418(4) . ?
C86 C87 1.401(4) . ?
C86 C91 1.492(4) . ?
C87 C88 1.379(4) . ?
C87 H87 0.95 . ?
C88 C89 1.389(4) . ?
C88 C92 1.517(4) . ?
C89 C90 1.394(4) . ?
C89 H89 0.95 . ?
C90 C93 1.498(4) . ?
C91 H91A 0.98 . ?
C91 H91B 0.98 . ?
C91 H91C 0.98 . ?
C92 H92A 0.98 . ?
C92 H92B 0.98 . ?
C92 H92C 0.98 . ?
C93 H93A 0.98 . ?
C93 H93B 0.98 . ?
C93 H93C 0.98 . ?
C94 C99 1.387(4) . ?
C94 C95 1.392(4) . ?
C95 C96 1.394(4) . ?
C95 C100 1.517(5) . ?
C96 C97 1.384(5) . ?
C96 H96 0.95 . ?
C97 C98 1.366(5) . ?
C97 C101 1.506(4) . ?
C98 C99 1.391(4) . ?
C98 H98 0.95 . ?
C99 C102 1.491(5) . ?
C100 H10A 0.98 . ?
C100 H10B 0.98 . ?
C100 H10C 0.98 . ?
C101 H10D 0.98 . ?
C101 H10E 0.98 . ?
C101 H10F 0.98 . ?
C102 H10G 0.98 . ?
C102 H10H 0.98 . ?
C102 H10I 0.98 . ?

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 107.40(9) . . ?
O1 Si1 C13 109.87(12) . . ?
N1 Si1 C13 110.80(11) . . ?
O1 Si1 C14 105.96(13) . . ?
N1 Si1 C14 114.13(12) . . ?
C13 Si1 C14 108.53(14) . . ?
O1 Si2 N2 107.01(9) . . ?
O1 Si2 C16 110.11(12) . . ?
N2 Si2 C16 110.45(12) . . ?
O1 Si2 C15 105.77(13) . . ?
N2 Si2 C15 114.06(12) . . ?
C16 Si2 C15 109.29(15) . . ?
O3 Si3 N5 107.24(9) . . ?
O3 Si3 C64 105.96(14) . . ?
N5 Si3 C64 114.14(14) . . ?
O3 Si3 C65 110.68(15) . . ?
N5 Si3 C65 109.84(15) . . ?
C64 Si3 C65 108.90(16) . . ?
O3 Si4 N6 106.68(9) . . ?
O3 Si4 C67 110.38(13) . . ?
N6 Si4 C67 110.86(13) . . ?
O3 Si4 C66 105.31(15) . . ?
N6 Si4 C66 114.94(13) . . ?
C67 Si4 C66 108.48(15) . . ?
O2 Al1 N1 125.44(9) . . ?
O2 Al1 N2 123.80(9) . . ?
N1 Al1 N2 110.75(8) . . ?
O4 Al2 N5 124.37(10) . . ?
O4 Al2 N6 124.99(9) . . ?
N5 Al2 N6 110.63(9) . . ?
O2 Mg1 N4 132.89(9) . . ?
O2 Mg1 N3 129.93(8) . . ?
N4 Mg1 N3 97.03(8) . . ?
O4 Mg2 N7 130.29(9) . . ?
O4 Mg2 N8 132.20(9) . . ?
N7 Mg2 N8 97.32(9) . . ?
Si2 O1 Si1 137.05(11) . . ?
Al1 O2 Mg1 173.58(11) . . ?
Si3 O3 Si4 137.59(11) . . ?
Al2 O4 Mg2 174.41(14) . . ?
C1 N1 Si1 119.21(14) . . ?
C1 N1 Al1 117.99(14) . . ?
Si1 N1 Al1 122.47(11) . . ?
C17 N2 Si2 118.89(15) . . ?
C17 N2 Al1 117.67(14) . . ?
Si2 N2 Al1 123.22(11) . . ?
C29 N3 C34 118.4(2) . . ?
C29 N3 Mg1 121.70(16) . . ?
C34 N3 Mg1 119.80(15) . . ?
C31 N4 C43 119.1(2) . . ?
C31 N4 Mg1 121.38(16) . . ?
C43 N4 Mg1 119.41(15) . . ?
C52 N5 Si3 118.52(16) . . ?
C52 N5 Al2 119.13(16) . . ?
Si3 N5 Al2 122.07(11) . . ?
C68 N6 Si4 118.63(16) . . ?
C68 N6 Al2 117.65(16) . . ?
Si4 N6 Al2 123.70(11) . . ?
C80 N7 C85 118.8(2) . . ?
C80 N7 Mg2 121.00(18) . . ?
C85 N7 Mg2 119.86(15) . . ?
C82 N8 C94 118.5(2) . . ?
C82 N8 Mg2 121.08(19) . . ?
C94 N8 Mg2 120.39(16) . . ?
C2 C1 C6 120.6(3) . . ?
C2 C1 N1 120.8(2) . . ?
C6 C1 N1 118.6(2) . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 C7 120.0(3) . . ?
C1 C2 C7 121.8(3) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 118.3(4) . . ?
C5 C6 C10 121.2(3) . . ?
C1 C6 C10 120.4(3) . . ?
C2 C7 C9 115.0(4) . . ?
C2 C7 C8 111.3(3) . . ?
C9 C7 C8 109.8(3) . . ?
C2 C7 H7 106.8 . . ?
C9 C7 H7 106.8 . . ?
C8 C7 H7 106.8 . . ?
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 . . ?
C12 C10 C6 114.1(4) . . ?
C12 C10 C11 110.3(3) . . ?
C6 C10 C11 109.9(3) . . ?
C12 C10 H10 107.4 . . ?
C6 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
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 . . ?
C18 C17 C22 120.0(2) . . ?
C18 C17 N2 120.5(2) . . ?
C22 C17 N2 119.5(2) . . ?
C17 C18 C19 117.2(3) . . ?
C17 C18 C23 121.6(2) . . ?
C19 C18 C23 121.1(3) . . ?
C20 C19 C18 122.0(4) . . ?
C20 C19 H19 119 . . ?
C18 C19 H19 119 . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 121.3(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C17 118.9(3) . . ?
C21 C22 C26 120.3(3) . . ?
C17 C22 C26 120.7(3) . . ?
C18 C23 C24 111.3(3) . . ?
C18 C23 C25 112.2(3) . . ?
C24 C23 C25 110.4(3) . . ?
C18 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
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 110.4(3) . . ?
C22 C26 C27 114.1(3) . . ?
C28 C26 C27 109.9(3) . . ?
C22 C26 H26 107.4 . . ?
C28 C26 H26 107.4 . . ?
C27 C26 H26 107.4 . . ?
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 124.3(2) . . ?
N3 C29 C32 119.8(2) . . ?
C30 C29 C32 115.9(2) . . ?
C31 C30 C29 130.6(2) . . ?
C31 C30 H30 114.7 . . ?
C29 C30 H30 114.7 . . ?
N4 C31 C30 124.9(2) . . ?
N4 C31 C33 118.8(2) . . ?
C30 C31 C33 116.3(2) . . ?
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 . . ?
C35 C34 C39 120.2(2) . . ?
C35 C34 N3 118.4(2) . . ?
C39 C34 N3 121.3(2) . . ?
C36 C35 C34 118.7(3) . . ?
C36 C35 C40 120.2(3) . . ?
C34 C35 C40 121.1(3) . . ?
C37 C36 C35 121.5(3) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C38 C37 C36 118.7(3) . . ?
C38 C37 C41 121.2(4) . . ?
C36 C37 C41 120.0(4) . . ?
C37 C38 C39 121.8(3) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C38 C39 C34 118.8(3) . . ?
C38 C39 C42 119.5(3) . . ?
C34 C39 C42 121.7(3) . . ?
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 . . ?
C48 C43 C44 120.2(2) . . ?
C48 C43 N4 119.6(2) . . ?
C44 C43 N4 120.1(3) . . ?
C45 C44 C43 118.9(3) . . ?
C45 C44 C49 119.9(3) . . ?
C43 C44 C49 121.2(3) . . ?
C44 C45 C46 121.4(3) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C47 C46 C45 118.7(3) . . ?
C47 C46 C50 119.9(4) . . ?
C45 C46 C50 121.4(3) . . ?
C46 C47 C48 121.5(4) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C47 C48 C43 119.3(3) . . ?
C47 C48 C51 120.4(3) . . ?
C43 C48 C51 120.3(3) . . ?
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 . . ?
C53 C52 C57 120.7(3) . . ?
C53 C52 N5 121.2(3) . . ?
C57 C52 N5 118.1(2) . . ?
C54 C53 C52 118.0(4) . . ?
C54 C53 C58 120.3(3) . . ?
C52 C53 C58 121.6(3) . . ?
C55 C54 C53 121.7(4) . . ?
C55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C54 C55 C56 120.3(3) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C57 120.5(4) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C56 C57 C52 118.7(3) . . ?
C56 C57 C61 120.0(3) . . ?
C52 C57 C61 121.2(3) . . ?
C59 C58 C53 110.9(3) . . ?
C59 C58 C60 110.8(3) . . ?
C53 C58 C60 112.0(4) . . ?
C59 C58 H58 107.6 . . ?
C53 C58 H58 107.6 . . ?
C60 C58 H58 107.6 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 C62 111.0(3) . . ?
C57 C61 C63 113.9(3) . . ?
C62 C61 C63 109.4(3) . . ?
C57 C61 H61 107.4 . . ?
C62 C61 H61 107.4 . . ?
C63 C61 H61 107.4 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si3 C64 H64A 109.5 . . ?
Si3 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si3 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si3 C65 H65A 109.5 . . ?
Si3 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
Si3 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si4 C66 H66A 109.5 . . ?
Si4 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
Si4 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si4 C67 H67A 109.5 . . ?
Si4 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
Si4 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C73 C68 C69 121.1(3) . . ?
C73 C68 N6 118.9(3) . . ?
C69 C68 N6 119.9(3) . . ?
C70 C69 C68 117.4(5) . . ?
C70 C69 C74 119.8(4) . . ?
C68 C69 C74 122.7(3) . . ?
C71 C70 C69 122.6(6) . . ?
C71 C70 H70 118.7 . . ?
C69 C70 H70 118.7 . . ?
C70 C71 C72 119.4(4) . . ?
C70 C71 H71 120.3 . . ?
C72 C71 H71 120.3 . . ?
C73 C72 C71 120.1(6) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C72 C73 C68 119.3(5) . . ?
C72 C73 C77 120.2(4) . . ?
C68 C73 C77 120.5(3) . . ?
C69 C74 C76 112.8(4) . . ?
C69 C74 C75 109.4(4) . . ?
C76 C74 C75 111.6(3) . . ?
C69 C74 H74 107.6 . . ?
C76 C74 H74 107.6 . . ?
C75 C74 H74 107.6 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C79 C77 C78 107.8(4) . . ?
C79 C77 C73 117.9(5) . . ?
C78 C77 C73 109.9(3) . . ?
C79 C77 H77 106.9 . . ?
C78 C77 H77 106.9 . . ?
C73 C77 H77 106.9 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N7 C80 C81 124.5(2) . . ?
N7 C80 C83 119.3(2) . . ?
C81 C80 C83 116.2(2) . . ?
C82 C81 C80 130.4(3) . . ?
C82 C81 H81 114.8 . . ?
C80 C81 H81 114.8 . . ?
N8 C82 C81 124.9(3) . . ?
N8 C82 C84 118.8(3) . . ?
C81 C82 C84 116.3(3) . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C90 120.4(2) . . ?
C86 C85 N7 121.7(2) . . ?
C90 C85 N7 117.8(2) . . ?
C85 C86 C87 118.7(3) . . ?
C85 C86 C91 120.8(3) . . ?
C87 C86 C91 120.5(3) . . ?
C88 C87 C86 122.3(3) . . ?
C88 C87 H87 118.8 . . ?
C86 C87 H87 118.8 . . ?
C87 C88 C89 118.2(2) . . ?
C87 C88 C92 121.9(3) . . ?
C89 C88 C92 119.9(3) . . ?
C88 C89 C90 121.6(3) . . ?
C88 C89 H89 119.2 . . ?
C90 C89 H89 119.2 . . ?
C89 C90 C85 118.6(3) . . ?
C89 C90 C93 119.8(3) . . ?
C85 C90 C93 121.6(3) . . ?
C86 C91 H91A 109.5 . . ?
C86 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C86 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C88 C92 H92A 109.5 . . ?
C88 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C88 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C99 C94 C95 120.1(2) . . ?
C99 C94 N8 120.5(3) . . ?
C95 C94 N8 119.3(3) . . ?
C94 C95 C96 118.4(3) . . ?
C94 C95 C100 121.1(3) . . ?
C96 C95 C100 120.5(3) . . ?
C97 C96 C95 122.1(3) . . ?
C97 C96 H96 118.9 . . ?
C95 C96 H96 118.9 . . ?
C98 C97 C96 118.1(3) . . ?
C98 C97 C101 121.3(3) . . ?
C96 C97 C101 120.6(3) . . ?
C97 C98 C99 121.9(3) . . ?
C97 C98 H98 119.1 . . ?
C99 C98 H98 119.1 . . ?
C94 C99 C98 119.4(3) . . ?
C94 C99 C102 121.2(3) . . ?
C98 C99 C102 119.4(3) . . ?
C95 C100 H10A 109.5 . . ?
C95 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C95 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C97 C101 H10D 109.5 . . ?
C97 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C97 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C99 C102 H10G 109.5 . . ?
C99 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C99 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?

_refine_special_details          SQUEEZE
