# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_sh3846
_database_code_depnum_ccdc_archive 'CCDC 1849423'
_audit_update_record             
;
2018-06-14 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H28 Al Br O Si2'
_chemical_formula_sum            'C18 H28 Al Br O Si2'
_chemical_formula_weight         423.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.3142(4)
_cell_length_b                   16.0816(7)
_cell_length_c                   14.3879(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.313(2)
_cell_angle_gamma                90
_cell_volume                     2145.86(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    152(2)
_cell_measurement_reflns_used    4332
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      25.74

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    2.070
_shelx_estimated_absorpt_T_min   0.635
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6385
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      152(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22822
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.904
_diffrn_reflns_theta_max         29.720
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6007
_reflns_number_gt                3857
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+0.2871P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6007
_refine_ls_number_parameters     245
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br 0.51199(3) 0.67861(2) 0.55125(2) 0.03667(10) Uani 1 1 d . . . . .
Al Al 0.59345(8) 0.69009(4) 0.40501(5) 0.02399(17) Uani 1 1 d . . . . .
Si1 Si 0.93020(9) 0.70050(6) 0.46294(6) 0.0409(2) Uani 1 1 d . . . . .
Si2 Si 0.87486(9) 0.84100(5) 0.43941(5) 0.03336(19) Uani 1 1 d . . . . .
O1 O 0.4604(2) 0.62606(10) 0.33154(12) 0.0322(4) Uani 1 1 d D . . . .
C1 C 0.7846(3) 0.63598(16) 0.39697(19) 0.0324(6) Uani 1 1 d . . . . .
C2 C 0.7783(3) 0.54922(18) 0.4269(2) 0.0440(8) Uani 1 1 d . . . . .
H2 H 0.7731 0.5312 0.4894 0.053 Uiso 1 1 calc R U . . .
C3 C 0.7808(4) 0.49850(19) 0.3517(3) 0.0557(10) Uani 1 1 d . . . . .
H3 H 0.7762 0.4395 0.3531 0.067 Uiso 1 1 calc R U . . .
C4 C 0.7915(4) 0.5474(2) 0.2711(2) 0.0526(9) Uani 1 1 d . . . . .
H4 H 0.7949 0.5269 0.2095 0.063 Uiso 1 1 calc R U . . .
C5 C 0.7959(3) 0.62829(17) 0.2964(2) 0.0390(7) Uani 1 1 d . . . . .
H5 H 0.8051 0.6736 0.2550 0.047 Uiso 1 1 calc R U . . .
C6 C 1.1074(4) 0.6701(3) 0.4213(3) 0.0793(14) Uani 1 1 d . . . . .
H6A H 1.1144 0.6093 0.4192 0.119 Uiso 1 1 calc R U . . .
H6B H 1.1861 0.6922 0.4642 0.119 Uiso 1 1 calc R U . . .
H6C H 1.1145 0.6928 0.3587 0.119 Uiso 1 1 calc R U . . .
C7 C 0.9330(4) 0.6774(2) 0.5912(2) 0.0641(11) Uani 1 1 d . . . . .
H7A H 0.9517 0.6181 0.6020 0.096 Uiso 1 1 calc R U . . .
H7B H 0.8396 0.6920 0.6129 0.096 Uiso 1 1 calc R U . . .
H7C H 1.0092 0.7101 0.6256 0.096 Uiso 1 1 calc R U . . .
C8 C 0.6757(3) 0.84863(15) 0.41859(19) 0.0298(6) Uani 1 1 d . . . . .
C9 C 0.5816(3) 0.80436(15) 0.3462(2) 0.0295(6) Uani 1 1 d . . . . .
H9 H 0.615(3) 0.7936(17) 0.292(2) 0.030(8) Uiso 1 1 d . . . . .
C10 C 0.4360(3) 0.83336(17) 0.3561(2) 0.0402(7) Uani 1 1 d . . . . .
H10 H 0.3525 0.8196 0.3162 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4400(4) 0.88338(18) 0.4322(3) 0.0494(8) Uani 1 1 d . . . . .
H11 H 0.3585 0.9084 0.4559 0.059 Uiso 1 1 calc R U . . .
C12 C 0.5839(3) 0.89246(17) 0.4705(2) 0.0410(7) Uani 1 1 d . . . . .
H12 H 0.6135 0.9243 0.5245 0.049 Uiso 1 1 calc R U . . .
C13 C 0.9675(3) 0.88332(19) 0.3398(2) 0.0423(7) Uani 1 1 d . . . . .
H13A H 0.9328 0.8541 0.2823 0.063 Uiso 1 1 calc R U . . .
H13B H 1.0718 0.8753 0.3521 0.063 Uiso 1 1 calc R U . . .
H13C H 0.9464 0.9428 0.3326 0.063 Uiso 1 1 calc R U . . .
C14 C 0.9350(4) 0.9011(2) 0.5475(2) 0.0624(10) Uani 1 1 d . . . . .
H14A H 0.8953 0.9575 0.5424 0.094 Uiso 1 1 calc R U . . .
H14B H 1.0406 0.9039 0.5548 0.094 Uiso 1 1 calc R U . . .
H14C H 0.9008 0.8733 0.6019 0.094 Uiso 1 1 calc R U . . .
C15A C 0.410(2) 0.6419(7) 0.2333(5) 0.0462(18) Uani 0.437(10) 1 d D U P A 1
H15A H 0.4869 0.6665 0.1991 0.055 Uiso 0.437(10) 1 calc R U P A 1
H15B H 0.3249 0.6792 0.2279 0.055 Uiso 0.437(10) 1 calc R U P A 1
C16A C 0.3703(12) 0.5552(6) 0.1977(6) 0.0517(16) Uani 0.437(10) 1 d D U P A 1
H16A H 0.4566 0.5247 0.1809 0.062 Uiso 0.437(10) 1 calc R U P A 1
H16B H 0.2984 0.5575 0.1426 0.062 Uiso 0.437(10) 1 calc R U P A 1
C17A C 0.3072(11) 0.5146(6) 0.2804(4) 0.0510(17) Uani 0.437(10) 1 d D U P A 1
H17A H 0.2081 0.5347 0.2868 0.061 Uiso 0.437(10) 1 calc R U P A 1
H17B H 0.3062 0.4533 0.2748 0.061 Uiso 0.437(10) 1 calc R U P A 1
C15B C 0.4310(15) 0.6351(6) 0.2299(4) 0.0481(17) Uani 0.563(10) 1 d D U P A 2
H15C H 0.5190 0.6248 0.1980 0.058 Uiso 0.563(10) 1 calc R U P A 2
H15D H 0.3940 0.6913 0.2133 0.058 Uiso 0.563(10) 1 calc R U P A 2
C16B C 0.3174(9) 0.5692(4) 0.2045(5) 0.0518(15) Uani 0.563(10) 1 d D U P A 2
H16C H 0.3147 0.5533 0.1379 0.062 Uiso 0.563(10) 1 calc R U P A 2
H16D H 0.2204 0.5879 0.2184 0.062 Uiso 0.563(10) 1 calc R U P A 2
C17B C 0.3728(10) 0.4987(4) 0.2684(4) 0.0518(16) Uani 0.563(10) 1 d D U P A 2
H17C H 0.2975 0.4560 0.2740 0.062 Uiso 0.563(10) 1 calc R U P A 2
H17D H 0.4588 0.4721 0.2456 0.062 Uiso 0.563(10) 1 calc R U P A 2
C18 C 0.4106(3) 0.54307(16) 0.3606(2) 0.0396(7) Uani 1 1 d D . . . .
H18A H 0.3616 0.5473 0.4186 0.048 Uiso 0.437(10) 1 calc R U P A 1
H18B H 0.4927 0.5040 0.3712 0.048 Uiso 0.437(10) 1 calc R U P A 1
H18C H 0.3252 0.5481 0.3963 0.048 Uiso 0.563(10) 1 calc R U P A 2
H18D H 0.4879 0.5134 0.3991 0.048 Uiso 0.563(10) 1 calc R U P A 2


_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
Br Al 2.3093(8) . ?
Al O1 1.8628(19) . ?
Al C1 1.995(3) . ?
Al C9 2.022(3) . ?
Si1 C6 1.872(4) . ?
Si1 C7 1.881(4) . ?
Si1 C1 1.892(3) . ?
Si1 Si2 2.3352(12) . ?
Si2 C8 1.855(3) . ?
Si2 C13 1.869(3) . ?
Si2 C14 1.872(3) . ?
O1 C15B 1.469(6) . ?
O1 C15A 1.470(7) . ?
O1 C18 1.486(3) . ?
C1 C2 1.463(4) . ?
C1 C5 1.466(4) . ?
C2 C3 1.357(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.350(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C12 1.380(4) . ?
C8 C9 1.480(4) . ?
C9 C10 1.453(4) . ?
C9 H9 0.89(3) . ?
C10 C11 1.355(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.409(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15A C16A 1.519(7) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C17A 1.522(7) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18 1.505(6) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C15B C16B 1.518(7) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.520(6) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18 1.519(5) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?

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 Al C1 106.04(11) . . ?
O1 Al C9 104.91(10) . . ?
C1 Al C9 112.77(11) . . ?
O1 Al Br 102.44(6) . . ?
C1 Al Br 112.85(8) . . ?
C9 Al Br 116.35(9) . . ?
C6 Si1 C7 109.28(19) . . ?
C6 Si1 C1 107.95(18) . . ?
C7 Si1 C1 109.17(15) . . ?
C6 Si1 Si2 113.31(14) . . ?
C7 Si1 Si2 108.42(13) . . ?
C1 Si1 Si2 108.64(9) . . ?
C8 Si2 C13 112.19(13) . . ?
C8 Si2 C14 108.54(16) . . ?
C13 Si2 C14 108.99(15) . . ?
C8 Si2 Si1 106.94(9) . . ?
C13 Si2 Si1 110.62(11) . . ?
C14 Si2 Si1 109.51(13) . . ?
C15B O1 C18 109.5(3) . . ?
C15A O1 C18 110.2(4) . . ?
C15B O1 Al 124.3(3) . . ?
C15A O1 Al 126.0(5) . . ?
C18 O1 Al 123.08(16) . . ?
C2 C1 C5 102.6(2) . . ?
C2 C1 Si1 115.0(2) . . ?
C5 C1 Si1 115.33(19) . . ?
C2 C1 Al 109.78(18) . . ?
C5 C1 Al 103.90(19) . . ?
Si1 C1 Al 109.51(13) . . ?
C3 C2 C1 109.5(3) . . ?
C3 C2 H2 125.2 . . ?
C1 C2 H2 125.2 . . ?
C2 C3 C4 109.1(3) . . ?
C2 C3 H3 125.4 . . ?
C4 C3 H3 125.4 . . ?
C5 C4 C3 108.6(3) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
C4 C5 C1 110.1(3) . . ?
C4 C5 H5 125.0 . . ?
C1 C5 H5 125.0 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C8 C9 105.7(3) . . ?
C12 C8 Si2 127.4(2) . . ?
C9 C8 Si2 126.9(2) . . ?
C10 C9 C8 105.9(2) . . ?
C10 C9 Al 105.44(18) . . ?
C8 C9 Al 97.88(17) . . ?
C10 C9 H9 123.8(18) . . ?
C8 C9 H9 118.8(18) . . ?
Al C9 H9 100.5(18) . . ?
C11 C10 C9 108.3(3) . . ?
C11 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
C10 C11 C12 109.3(3) . . ?
C10 C11 H11 125.3 . . ?
C12 C11 H11 125.3 . . ?
C8 C12 C11 110.5(3) . . ?
C8 C12 H12 124.8 . . ?
C11 C12 H12 124.8 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C15A C16A 102.2(7) . . ?
O1 C15A H15A 111.3 . . ?
C16A C15A H15A 111.3 . . ?
O1 C15A H15B 111.3 . . ?
C16A C15A H15B 111.3 . . ?
H15A C15A H15B 109.2 . . ?
C15A C16A C17A 103.2(9) . . ?
C15A C16A H16A 111.1 . . ?
C17A C16A H16A 111.1 . . ?
C15A C16A H16B 111.1 . . ?
C17A C16A H16B 111.1 . . ?
H16A C16A H16B 109.1 . . ?
C18 C17A C16A 101.7(6) . . ?
C18 C17A H17A 111.4 . . ?
C16A C17A H17A 111.4 . . ?
C18 C17A H17B 111.4 . . ?
C16A C17A H17B 111.4 . . ?
H17A C17A H17B 109.3 . . ?
O1 C15B C16B 103.5(6) . . ?
O1 C15B H15C 111.1 . . ?
C16B C15B H15C 111.1 . . ?
O1 C15B H15D 111.1 . . ?
C16B C15B H15D 111.1 . . ?
H15C C15B H15D 109.0 . . ?
C15B C16B C17B 100.6(7) . . ?
C15B C16B H16C 111.7 . . ?
C17B C16B H16C 111.7 . . ?
C15B C16B H16D 111.7 . . ?
C17B C16B H16D 111.7 . . ?
H16C C16B H16D 109.4 . . ?
C18 C17B C16B 102.5(5) . . ?
C18 C17B H17C 111.3 . . ?
C16B C17B H17C 111.3 . . ?
C18 C17B H17D 111.3 . . ?
C16B C17B H17D 111.3 . . ?
H17C C17B H17D 109.2 . . ?
O1 C18 C17A 104.6(4) . . ?
O1 C18 C17B 103.3(3) . . ?
O1 C18 H18A 110.8 . . ?
C17A C18 H18A 110.8 . . ?
O1 C18 H18B 110.8 . . ?
C17A C18 H18B 110.8 . . ?
H18A C18 H18B 108.9 . . ?
O1 C18 H18C 111.1 . . ?
C17B C18 H18C 111.1 . . ?
O1 C18 H18D 111.1 . . ?
C17B C18 H18D 111.1 . . ?
H18C C18 H18D 109.1 . . ?

_refine_diff_density_max         0.547
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.078

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_sh3929a
_database_code_depnum_ccdc_archive 'CCDC 1849425'
_audit_update_record             
;
2018-06-14 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H40 Al Cl N2 Si2'
_chemical_formula_sum            'C25 H40 Al Cl N2 Si2'
_chemical_formula_weight         487.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7469(17)
_cell_length_b                   20.074(4)
_cell_length_c                   14.418(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.939(6)
_cell_angle_gamma                90
_cell_volume                     2794.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    2696
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      22.99

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.587
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    0.269
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6532
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23827
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.750
_diffrn_reflns_theta_max         26.777
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5967
_reflns_number_gt                3845
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+1.6771P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5967
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1451
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.37625(10) 0.21369(5) 0.79843(6) 0.0138(2) Uani 1 1 d . . . . .
Si1 Si 0.69763(10) 0.25212(5) 0.81658(6) 0.0232(2) Uani 1 1 d . . . . .
Si2 Si 0.60387(11) 0.35016(5) 0.74491(6) 0.0231(2) Uani 1 1 d . . . . .
Cl1 Cl 0.36646(8) 0.25116(4) 0.93893(5) 0.01874(19) Uani 1 1 d . . . . .
N1 N 0.1837(3) 0.09874(13) 0.83893(16) 0.0143(6) Uani 1 1 d . . . . .
N2 N 0.1614(3) 0.11941(13) 0.69119(16) 0.0143(6) Uani 1 1 d . . . . .
C1 C 0.2372(3) 0.13639(15) 0.7746(2) 0.0152(7) Uani 1 1 d . . . . .
C2 C 0.0617(3) 0.07224(17) 0.7043(2) 0.0202(7) Uani 1 1 d . . . . .
C3 C 0.0752(3) 0.05946(16) 0.7972(2) 0.0188(7) Uani 1 1 d . . . . .
C4 C 0.2452(4) 0.09640(17) 0.9390(2) 0.0230(8) Uani 1 1 d . . . . .
H4 H 0.3244 0.1285 0.9462 0.028 Uiso 1 1 calc R U . . .
C5 C 0.1434(4) 0.1213(2) 1.0025(2) 0.0395(11) Uani 1 1 d . . . . .
H5A H 0.1081 0.1652 0.9809 0.059 Uiso 1 1 calc R U . . .
H5B H 0.1906 0.1249 1.0668 0.059 Uiso 1 1 calc R U . . .
H5C H 0.0660 0.0899 1.0005 0.059 Uiso 1 1 calc R U . . .
C6 C 0.3061(4) 0.02840(19) 0.9653(3) 0.0391(10) Uani 1 1 d . . . . .
H6A H 0.2310 -0.0038 0.9671 0.059 Uiso 1 1 calc R U . . .
H6B H 0.3622 0.0308 1.0271 0.059 Uiso 1 1 calc R U . . .
H6C H 0.3644 0.0143 0.9187 0.059 Uiso 1 1 calc R U . . .
C7 C -0.0118(4) 0.0135(2) 0.8467(2) 0.0361(10) Uani 1 1 d . . . . .
H7A H -0.0789 -0.0093 0.8006 0.054 Uiso 1 1 calc R U . . .
H7B H -0.0612 0.0393 0.8894 0.054 Uiso 1 1 calc R U . . .
H7C H 0.0479 -0.0195 0.8825 0.054 Uiso 1 1 calc R U . . .
C8 C -0.0454(4) 0.0447(2) 0.6302(2) 0.0381(10) Uani 1 1 d . . . . .
H8A H -0.0001 0.0259 0.5795 0.057 Uiso 1 1 calc R U . . .
H8B H -0.1086 0.0804 0.6054 0.057 Uiso 1 1 calc R U . . .
H8C H -0.0978 0.0097 0.6572 0.057 Uiso 1 1 calc R U . . .
C9 C 0.1964(3) 0.14239(16) 0.59902(19) 0.0165(7) Uani 1 1 d . . . . .
H9 H 0.2729 0.1757 0.6126 0.020 Uiso 1 1 calc R U . . .
C10 C 0.0766(4) 0.17807(18) 0.5417(2) 0.0256(8) Uani 1 1 d . . . . .
H10A H 0.1092 0.2000 0.4880 0.038 Uiso 1 1 calc R U . . .
H10B H 0.0390 0.2116 0.5807 0.038 Uiso 1 1 calc R U . . .
H10C H 0.0042 0.1458 0.5193 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2528(4) 0.08550(16) 0.5460(2) 0.0230(8) Uani 1 1 d . . . . .
H11A H 0.1778 0.0543 0.5245 0.035 Uiso 1 1 calc R U . . .
H11B H 0.3256 0.0622 0.5874 0.035 Uiso 1 1 calc R U . . .
H11C H 0.2915 0.1033 0.4918 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5692(3) 0.18224(16) 0.7890(2) 0.0186(7) Uani 1 1 d . . . . .
C13 C 0.5631(3) 0.15610(17) 0.6926(2) 0.0212(7) Uani 1 1 d . . . . .
H13 H 0.5497 0.1823 0.6373 0.025 Uiso 1 1 calc R U . . .
C14 C 0.5796(4) 0.08937(18) 0.6953(2) 0.0253(8) Uani 1 1 d . . . . .
H14 H 0.5788 0.0612 0.6422 0.030 Uiso 1 1 calc R U . . .
C15 C 0.5986(4) 0.06761(18) 0.7912(2) 0.0259(8) Uani 1 1 d . . . . .
H15 H 0.6116 0.0229 0.8124 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5947(3) 0.12236(17) 0.8462(2) 0.0217(8) Uani 1 1 d . . . . .
H16 H 0.6070 0.1218 0.9127 0.026 Uiso 1 1 calc R U . . .
C17 C 0.8642(4) 0.2266(2) 0.7757(3) 0.0433(11) Uani 1 1 d . . . . .
H17A H 0.8883 0.1812 0.7974 0.065 Uiso 1 1 calc R U . . .
H17B H 0.9381 0.2573 0.8011 0.065 Uiso 1 1 calc R U . . .
H17C H 0.8534 0.2278 0.7071 0.065 Uiso 1 1 calc R U . . .
C18 C 0.7347(4) 0.2664(2) 0.9450(3) 0.0373(10) Uani 1 1 d . . . . .
H18A H 0.7955 0.3052 0.9574 0.056 Uiso 1 1 calc R U . . .
H18B H 0.7805 0.2270 0.9753 0.056 Uiso 1 1 calc R U . . .
H18C H 0.6477 0.2745 0.9701 0.056 Uiso 1 1 calc R U . . .
C19 C 0.4157(4) 0.34640(16) 0.7477(2) 0.0198(7) Uani 1 1 d . . . . .
C20 C 0.3253(4) 0.29174(16) 0.7084(2) 0.0189(7) Uani 1 1 d . . . . .
H20 H 0.341(3) 0.2722(16) 0.647(2) 0.023 Uiso 1 1 d . U . . .
C21 C 0.1853(4) 0.30870(17) 0.7266(2) 0.0228(8) Uani 1 1 d . . . . .
H21 H 0.1032 0.2845 0.7051 0.027 Uiso 1 1 calc R U . . .
C22 C 0.1931(4) 0.36491(17) 0.7793(2) 0.0252(8) Uani 1 1 d . . . . .
H22 H 0.1177 0.3854 0.8036 0.030 Uiso 1 1 calc R U . . .
C23 C 0.3323(4) 0.38821(16) 0.7926(2) 0.0241(8) Uani 1 1 d . . . . .
H23 H 0.3637 0.4269 0.8272 0.029 Uiso 1 1 calc R U . . .
C24 C 0.6793(4) 0.4257(2) 0.8096(3) 0.0397(10) Uani 1 1 d . . . . .
H24A H 0.7788 0.4280 0.8057 0.060 Uiso 1 1 calc R U . . .
H24B H 0.6650 0.4227 0.8754 0.060 Uiso 1 1 calc R U . . .
H24C H 0.6336 0.4657 0.7815 0.060 Uiso 1 1 calc R U . . .
C25 C 0.6358(4) 0.3556(2) 0.6194(2) 0.0365(10) Uani 1 1 d . . . . .
H25A H 0.5968 0.3163 0.5852 0.055 Uiso 1 1 calc R U . . .
H25B H 0.7357 0.3576 0.6171 0.055 Uiso 1 1 calc R U . . .
H25C H 0.5916 0.3959 0.5907 0.055 Uiso 1 1 calc R U . . .


_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
Al1 C12 2.006(3) . ?
Al1 C20 2.052(3) . ?
Al1 C1 2.058(3) . ?
Al1 Cl1 2.1753(12) . ?
Si1 C18 1.859(4) . ?
Si1 C17 1.874(4) . ?
Si1 C12 1.886(3) . ?
Si1 Si2 2.3485(15) . ?
Si2 C19 1.841(4) . ?
Si2 C24 1.876(4) . ?
Si2 C25 1.881(3) . ?
N1 C1 1.356(4) . ?
N1 C3 1.388(4) . ?
N1 C4 1.484(4) . ?
N2 C1 1.365(4) . ?
N2 C2 1.388(4) . ?
N2 C9 1.490(4) . ?
C2 C3 1.353(4) . ?
C2 C8 1.493(4) . ?
C3 C7 1.499(4) . ?
C4 C6 1.516(5) . ?
C4 C5 1.525(5) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.514(4) . ?
C9 C11 1.519(4) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C16 1.460(4) . ?
C12 C13 1.478(4) . ?
C13 C14 1.349(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.438(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.359(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C23 1.390(4) . ?
C19 C20 1.471(4) . ?
C20 C21 1.464(5) . ?
C20 H20 1.00(3) . ?
C21 C22 1.357(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.422(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
C12 Al1 C20 110.16(14) . . ?
C12 Al1 C1 110.68(13) . . ?
C20 Al1 C1 111.94(13) . . ?
C12 Al1 Cl1 109.53(10) . . ?
C20 Al1 Cl1 106.70(10) . . ?
C1 Al1 Cl1 107.69(9) . . ?
C18 Si1 C17 107.33(19) . . ?
C18 Si1 C12 110.92(16) . . ?
C17 Si1 C12 107.97(17) . . ?
C18 Si1 Si2 108.64(14) . . ?
C17 Si1 Si2 113.10(14) . . ?
C12 Si1 Si2 108.90(11) . . ?
C19 Si2 C24 110.22(17) . . ?
C19 Si2 C25 108.73(17) . . ?
C24 Si2 C25 108.99(18) . . ?
C19 Si2 Si1 106.51(11) . . ?
C24 Si2 Si1 110.87(14) . . ?
C25 Si2 Si1 111.48(14) . . ?
C1 N1 C3 111.2(2) . . ?
C1 N1 C4 122.8(3) . . ?
C3 N1 C4 125.7(2) . . ?
C1 N2 C2 110.8(2) . . ?
C1 N2 C9 123.0(3) . . ?
C2 N2 C9 125.7(2) . . ?
N1 C1 N2 104.5(3) . . ?
N1 C1 Al1 127.8(2) . . ?
N2 C1 Al1 126.9(2) . . ?
C3 C2 N2 106.9(3) . . ?
C3 C2 C8 126.9(3) . . ?
N2 C2 C8 126.1(3) . . ?
C2 C3 N1 106.6(3) . . ?
C2 C3 C7 127.2(3) . . ?
N1 C3 C7 126.2(3) . . ?
N1 C4 C6 111.3(3) . . ?
N1 C4 C5 111.4(3) . . ?
C6 C4 C5 114.2(3) . . ?
N1 C4 H4 106.5 . . ?
C6 C4 H4 106.5 . . ?
C5 C4 H4 106.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 112.2(3) . . ?
N2 C9 C11 111.1(2) . . ?
C10 C9 C11 112.7(3) . . ?
N2 C9 H9 106.8 . . ?
C10 C9 H9 106.8 . . ?
C11 C9 H9 106.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16 C12 C13 102.7(3) . . ?
C16 C12 Si1 115.9(2) . . ?
C13 C12 Si1 113.7(2) . . ?
C16 C12 Al1 108.0(2) . . ?
C13 C12 Al1 105.0(2) . . ?
Si1 C12 Al1 110.65(16) . . ?
C14 C13 C12 109.7(3) . . ?
C14 C13 H13 125.2 . . ?
C12 C13 H13 125.2 . . ?
C13 C14 C15 109.1(3) . . ?
C13 C14 H14 125.4 . . ?
C15 C14 H14 125.4 . . ?
C16 C15 C14 107.8(3) . . ?
C16 C15 H15 126.1 . . ?
C14 C15 H15 126.1 . . ?
C15 C16 C12 110.6(3) . . ?
C15 C16 H16 124.7 . . ?
C12 C16 H16 124.7 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C19 C20 105.8(3) . . ?
C23 C19 Si2 129.4(3) . . ?
C20 C19 Si2 124.6(2) . . ?
C21 C20 C19 106.3(3) . . ?
C21 C20 Al1 102.4(2) . . ?
C19 C20 Al1 104.2(2) . . ?
C21 C20 H20 120.6(19) . . ?
C19 C20 H20 118.5(19) . . ?
Al1 C20 H20 102.1(19) . . ?
C22 C21 C20 108.2(3) . . ?
C22 C21 H21 125.9 . . ?
C20 C21 H21 125.9 . . ?
C21 C22 C23 109.1(3) . . ?
C21 C22 H22 125.5 . . ?
C23 C22 H22 125.5 . . ?
C19 C23 C22 110.3(3) . . ?
C19 C23 H23 124.8 . . ?
C22 C23 H23 124.8 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_refine_diff_density_max         0.559
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.079

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_sh3930
_database_code_depnum_ccdc_archive 'CCDC 1849426'
_audit_update_record             
;
2018-06-14 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H40 Al Cl N2 S Si2'
_chemical_formula_sum            'C25 H40 Al Cl N2 S Si2'
_chemical_formula_weight         519.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   11.6832(5)
_cell_length_b                   17.3962(10)
_cell_length_c                   13.8225(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2809.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    5802
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      31.31

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.178
_exptl_absorpt_coefficient_mu    0.343
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20489
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.882
_diffrn_reflns_theta_max         31.422
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4770
_reflns_number_gt                3791
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+0.7009P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4770
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0840
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si 0.89462(3) 0.68230(2) -0.14148(2) 0.01594(8) Uani 1 1 d . . . . .
Al Al 0.77148(4) 0.7500 0.03325(3) 0.01264(10) Uani 1 2 d S T P . .
Cl Cl 0.92495(3) 0.7500 0.12215(3) 0.01659(9) Uani 1 2 d S T P . .
S S 0.61925(3) 0.7500 0.13809(3) 0.01329(9) Uani 1 2 d S T P . .
N1 N 0.72134(8) 0.68747(6) 0.29967(7) 0.01527(19) Uani 1 1 d . . . . .
C1 C 0.69036(13) 0.7500 0.24852(11) 0.0132(3) Uani 1 2 d S T P . .
C2 C 0.77407(10) 0.71127(7) 0.38463(8) 0.0195(2) Uani 1 1 d . . . . .
C3 C 0.69790(10) 0.60757(7) 0.26867(9) 0.0190(2) Uani 1 1 d . . . . .
C4 C 0.80720(12) 0.56032(8) 0.26283(11) 0.0273(3) Uani 1 1 d . . . . .
C5 C 0.60688(12) 0.57125(8) 0.33258(12) 0.0264(3) Uani 1 1 d . . . . .
C6 C 0.82496(14) 0.65879(10) 0.45777(11) 0.0309(3) Uani 1 1 d . . . . .
C7 C 0.77731(10) 0.65533(7) -0.05374(8) 0.0155(2) Uani 1 1 d . . . . .
C8 C 0.78921(10) 0.59021(7) 0.01209(9) 0.0179(2) Uani 1 1 d . . . . .
C9 C 0.68743(11) 0.55142(7) 0.01731(9) 0.0214(2) Uani 1 1 d . . . . .
C10 C 0.60769(11) 0.58732(8) -0.04544(10) 0.0223(3) Uani 1 1 d . . . . .
C11 C 0.65931(10) 0.64853(7) -0.08885(9) 0.0182(2) Uani 1 1 d . . . . .
C12 C 0.86184(13) 0.64535(9) -0.26563(10) 0.0256(3) Uani 1 1 d . . . . .
C13 C 1.03458(12) 0.64164(9) -0.10019(11) 0.0258(3) Uani 1 1 d . . . . .
H1 H 0.6656(11) 0.6121(8) 0.2042(10) 0.013(3) Uiso 1 1 d . . . . .
H2 H 0.8682(13) 0.5905(9) 0.2317(12) 0.028(4) Uiso 1 1 d . . . . .
H3 H 0.8339(14) 0.5431(10) 0.3266(13) 0.037(5) Uiso 1 1 d . . . . .
H4 H 0.7954(14) 0.5155(10) 0.2244(13) 0.040(5) Uiso 1 1 d . . . . .
H5 H 0.5430(14) 0.6073(10) 0.3444(12) 0.035(4) Uiso 1 1 d . . . . .
H6 H 0.5769(14) 0.5249(10) 0.2998(13) 0.040(5) Uiso 1 1 d . . . . .
H7 H 0.6397(14) 0.5550(10) 0.3961(13) 0.040(5) Uiso 1 1 d . . . . .
H8 H 0.7765(16) 0.6160(11) 0.4747(14) 0.051(6) Uiso 1 1 d . . . . .
H9 H 0.8967(15) 0.6388(10) 0.4364(13) 0.039(5) Uiso 1 1 d . . . . .
H10 H 0.8384(16) 0.6851(10) 0.5168(14) 0.046(5) Uiso 1 1 d . . . . .
H11 H 0.8576(12) 0.5774(8) 0.0446(11) 0.021(4) Uiso 1 1 d . . . . .
H12 H 0.6728(12) 0.5091(9) 0.0579(11) 0.026(4) Uiso 1 1 d . . . . .
H13 H 0.5292(13) 0.5709(8) -0.0551(11) 0.028(4) Uiso 1 1 d . . . . .
H14 H 0.6240(12) 0.6806(9) -0.1359(11) 0.021(4) Uiso 1 1 d . . . . .
H15 H 0.8523(17) 0.5920(14) -0.2681(16) 0.070(7) Uiso 1 1 d . . . . .
H16 H 0.7963(17) 0.6672(11) -0.2906(14) 0.049(6) Uiso 1 1 d . . . . .
H17 H 0.9214(16) 0.6588(10) -0.3084(14) 0.045(5) Uiso 1 1 d . . . . .
H18 H 1.0301(15) 0.5857(11) -0.0920(13) 0.045(5) Uiso 1 1 d . . . . .
H19 H 1.0935(16) 0.6551(12) -0.1439(15) 0.053(6) Uiso 1 1 d . . . . .
H20 H 1.0571(13) 0.6630(9) -0.0384(12) 0.029(4) Uiso 1 1 d . . . . .


_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
Si C13 1.8708(14) . ?
Si C12 1.8720(14) . ?
Si C7 1.8893(12) . ?
Si Si 2.3556(7) 7_575 ?
Al C7 2.0403(12) . ?
Al C7 2.0403(12) 7_575 ?
Al Cl 2.1737(6) . ?
Al S 2.2941(6) . ?
S C1 1.7378(16) . ?
N1 C1 1.3469(13) . ?
N1 C2 1.3893(15) . ?
N1 C3 1.4799(15) . ?
C1 N1 1.3469(13) 7_575 ?
C2 C2 1.347(3) 7_575 ?
C2 C6 1.4864(18) . ?
C3 C5 1.5201(18) . ?
C3 C4 1.5208(17) . ?
C3 H1 0.971(13) . ?
C4 H2 0.984(16) . ?
C4 H3 0.982(18) . ?
C4 H4 0.953(18) . ?
C5 H5 0.989(17) . ?
C5 H6 0.990(18) . ?
C5 H7 0.998(18) . ?
C6 H8 0.96(2) . ?
C6 H9 0.954(17) . ?
C6 H10 0.949(19) . ?
C7 C8 1.4596(17) . ?
C7 C11 1.4663(16) . ?
C8 C9 1.3693(18) . ?
C8 H11 0.943(14) . ?
C9 C10 1.4179(19) . ?
C9 H12 0.941(16) . ?
C10 C11 1.3628(18) . ?
C10 H13 0.970(15) . ?
C11 H14 0.951(15) . ?
C12 H15 0.94(2) . ?
C12 H16 0.92(2) . ?
C12 H17 0.943(19) . ?
C13 H18 0.980(18) . ?
C13 H19 0.94(2) . ?
C13 H20 0.969(17) . ?

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
C13 Si C12 109.19(7) . . ?
C13 Si C7 110.14(6) . . ?
C12 Si C7 110.78(6) . . ?
C13 Si Si 112.22(5) . 7_575 ?
C12 Si Si 110.08(5) . 7_575 ?
C7 Si Si 104.38(4) . 7_575 ?
C7 Al C7 107.65(7) . 7_575 ?
C7 Al Cl 107.80(4) . . ?
C7 Al Cl 107.80(4) 7_575 . ?
C7 Al S 113.46(3) . . ?
C7 Al S 113.46(3) 7_575 . ?
Cl Al S 106.40(2) . . ?
C1 S Al 100.62(5) . . ?
C1 N1 C2 108.79(10) . . ?
C1 N1 C3 123.83(10) . . ?
C2 N1 C3 127.36(10) . . ?
N1 C1 N1 107.73(14) 7_575 . ?
N1 C1 S 126.12(7) 7_575 . ?
N1 C1 S 126.12(7) . . ?
C2 C2 N1 107.35(7) 7_575 . ?
C2 C2 C6 127.90(8) 7_575 . ?
N1 C2 C6 124.69(12) . . ?
N1 C3 C5 110.59(10) . . ?
N1 C3 C4 111.57(11) . . ?
C5 C3 C4 113.17(11) . . ?
N1 C3 H1 105.1(8) . . ?
C5 C3 H1 107.2(8) . . ?
C4 C3 H1 108.8(8) . . ?
C3 C4 H2 110.1(9) . . ?
C3 C4 H3 112.6(10) . . ?
H2 C4 H3 108.9(13) . . ?
C3 C4 H4 110.5(10) . . ?
H2 C4 H4 107.3(14) . . ?
H3 C4 H4 107.2(14) . . ?
C3 C5 H5 111.1(9) . . ?
C3 C5 H6 108.7(10) . . ?
H5 C5 H6 109.0(13) . . ?
C3 C5 H7 111.1(10) . . ?
H5 C5 H7 108.9(14) . . ?
H6 C5 H7 107.9(14) . . ?
C2 C6 H8 113.8(11) . . ?
C2 C6 H9 111.4(11) . . ?
H8 C6 H9 108.1(15) . . ?
C2 C6 H10 110.8(11) . . ?
H8 C6 H10 105.1(15) . . ?
H9 C6 H10 107.3(15) . . ?
C8 C7 C11 103.49(10) . . ?
C8 C7 Si 121.59(8) . . ?
C11 C7 Si 119.31(8) . . ?
C8 C7 Al 105.20(8) . . ?
C11 C7 Al 103.23(8) . . ?
Si C7 Al 101.66(5) . . ?
C9 C8 C7 109.42(11) . . ?
C9 C8 H11 126.5(9) . . ?
C7 C8 H11 124.1(9) . . ?
C8 C9 C10 108.74(11) . . ?
C8 C9 H12 125.0(9) . . ?
C10 C9 H12 126.2(9) . . ?
C11 C10 C9 108.83(11) . . ?
C11 C10 H13 126.0(9) . . ?
C9 C10 H13 125.2(9) . . ?
C10 C11 C7 109.47(11) . . ?
C10 C11 H14 124.6(9) . . ?
C7 C11 H14 125.9(9) . . ?
Si C12 H15 113.5(14) . . ?
Si C12 H16 111.8(12) . . ?
H15 C12 H16 107.3(17) . . ?
Si C12 H17 109.8(11) . . ?
H15 C12 H17 108.1(16) . . ?
H16 C12 H17 106.0(16) . . ?
Si C13 H18 111.3(10) . . ?
Si C13 H19 110.4(12) . . ?
H18 C13 H19 110.9(16) . . ?
Si C13 H20 111.2(9) . . ?
H18 C13 H20 107.1(14) . . ?
H19 C13 H20 105.7(15) . . ?

_refine_diff_density_max         0.436
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.059

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_sh3834
_database_code_depnum_ccdc_archive 'CCDC 1849424'
_audit_update_record             
;
2018-06-14 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H28 Al Cl O Si2'
_chemical_formula_sum            'C18 H28 Al Cl O Si2'
_chemical_formula_weight         379.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1113(2)
_cell_length_b                   10.3235(2)
_cell_length_c                   11.3696(2)
_cell_angle_alpha                71.9090(10)
_cell_angle_beta                 85.5720(10)
_cell_angle_gamma                84.1350(10)
_cell_volume                     1010.07(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    152(2)
_cell_measurement_reflns_used    5453
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      33.19

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.371
_exptl_crystal_size_min          0.340
_exptl_absorpt_coefficient_mu    0.353
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7228
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      152(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28872
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.886
_diffrn_reflns_theta_max         33.260
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7554
_reflns_number_gt                6614
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+0.3418P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7554
_refine_ls_number_parameters     307
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.11599(3) 0.72238(3) 0.64950(3) 0.01862(6) Uani 1 1 d . . . . .
Si2 Si 0.19488(3) 0.48881(3) 0.71940(3) 0.01778(6) Uani 1 1 d . . . . .
Al1 Al 0.43453(3) 0.73780(3) 0.72916(3) 0.01528(6) Uani 1 1 d . . . . .
Cl Cl 0.53863(3) 0.78838(3) 0.54859(2) 0.02458(6) Uani 1 1 d . . . . .
C1 C 0.22323(11) 0.80964(9) 0.73564(9) 0.01843(16) Uani 1 1 d . . . . .
C2 C 0.17880(12) 0.77527(11) 0.86855(10) 0.02236(18) Uani 1 1 d . . . . .
C3 C 0.14105(15) 0.89253(13) 0.89920(12) 0.0312(2) Uani 1 1 d . . . . .
C4 C 0.15720(16) 1.00645(12) 0.79061(13) 0.0331(3) Uani 1 1 d . . . . .
C5 C 0.20492(12) 0.95973(10) 0.69307(11) 0.02330(19) Uani 1 1 d . . . . .
C6 C -0.08556(14) 0.75570(15) 0.68446(16) 0.0366(3) Uani 1 1 d . . . . .
C7 C 0.15345(15) 0.79562(13) 0.47813(11) 0.0289(2) Uani 1 1 d . . . . .
C8 C 0.39386(11) 0.47477(9) 0.75300(9) 0.01791(16) Uani 1 1 d . . . . .
C9 C 0.46332(11) 0.53958(9) 0.83186(9) 0.01728(16) Uani 1 1 d . . . . .
C10 C 0.62043(11) 0.49643(10) 0.82667(9) 0.02114(18) Uani 1 1 d . . . . .
C11 C 0.64567(13) 0.42326(12) 0.74467(11) 0.0267(2) Uani 1 1 d . . . . .
C12 C 0.50780(12) 0.41087(12) 0.69892(11) 0.0252(2) Uani 1 1 d . . . . .
C13 C 0.08083(15) 0.40463(13) 0.86283(12) 0.0309(2) Uani 1 1 d . . . . .
C14 C 0.17432(15) 0.40343(13) 0.59922(12) 0.0300(2) Uani 1 1 d . . . . .
O1 O 0.53935(9) 0.83442(7) 0.80412(7) 0.02148(14) Uani 1 1 d . . . . .
C15 C 0.56633(18) 0.79847(14) 0.93601(11) 0.0361(3) Uani 1 1 d D . . . .
H15A H 0.5994 0.7003 0.9705 0.043 Uiso 0.660(8) 1 calc R U P A 1
H15B H 0.4768 0.8199 0.9839 0.043 Uiso 0.660(8) 1 calc R U P A 1
H15C H 0.4713 0.7877 0.9850 0.043 Uiso 0.340(8) 1 calc R U P A 2
H15D H 0.6275 0.7104 0.9621 0.043 Uiso 0.340(8) 1 calc R U P A 2
C16A C 0.6872(3) 0.8878(3) 0.9363(3) 0.0329(5) Uani 0.660(8) 1 d D U P A 1
H16A H 0.7850 0.8460 0.9168 0.040 Uiso 0.660(8) 1 calc R U P A 1
H16B H 0.6890 0.9036 1.0177 0.040 Uiso 0.660(8) 1 calc R U P A 1
C17A C 0.6461(6) 1.0217(3) 0.8346(3) 0.0463(8) Uani 0.660(8) 1 d D U P A 1
H17A H 0.5730 1.0817 0.8667 0.056 Uiso 0.660(8) 1 calc R U P A 1
H17B H 0.7345 1.0717 0.7997 0.056 Uiso 0.660(8) 1 calc R U P A 1
C16B C 0.6421(10) 0.9054(6) 0.9589(5) 0.0438(11) Uani 0.340(8) 1 d D U P A 2
H16C H 0.7294 0.8658 1.0087 0.053 Uiso 0.340(8) 1 calc R U P A 2
H16D H 0.5751 0.9584 1.0031 0.053 Uiso 0.340(8) 1 calc R U P A 2
C17B C 0.6879(6) 0.9943(7) 0.8317(5) 0.0305(10) Uani 0.340(8) 1 d D U P A 2
H17C H 0.7911 0.9672 0.8095 0.037 Uiso 0.340(8) 1 calc R U P A 2
H17D H 0.6809 1.0914 0.8293 0.037 Uiso 0.340(8) 1 calc R U P A 2
C18 C 0.58199(14) 0.97412(11) 0.74064(11) 0.0286(2) Uani 1 1 d D . . . .
H18A H 0.4945 1.0353 0.7061 0.034 Uiso 0.660(8) 1 calc R U P A 1
H18B H 0.6556 0.9737 0.6720 0.034 Uiso 0.660(8) 1 calc R U P A 1
H18C H 0.4951 1.0420 0.7293 0.034 Uiso 0.340(8) 1 calc R U P A 2
H18D H 0.6326 0.9806 0.6590 0.034 Uiso 0.340(8) 1 calc R U P A 2
H1 H 0.1737(18) 0.6869(17) 0.9246(15) 0.033(4) Uiso 1 1 d . . . . .
H2 H 0.110(2) 0.8964(19) 0.9769(18) 0.047(5) Uiso 1 1 d . . . . .
H3 H 0.1361(19) 1.0988(18) 0.7853(16) 0.040(4) Uiso 1 1 d . . . . .
H4 H 0.2262(18) 1.0130(16) 0.6108(15) 0.033(4) Uiso 1 1 d . . . . .
H6A H -0.142(3) 0.712(2) 0.650(2) 0.071(7) Uiso 1 1 d . . . . .
H6B H -0.113(3) 0.843(3) 0.667(2) 0.071(7) Uiso 1 1 d . . . . .
H6C H -0.102(2) 0.714(2) 0.768(2) 0.062(6) Uiso 1 1 d . . . . .
H7A H 0.130(2) 0.892(2) 0.4515(18) 0.050(5) Uiso 1 1 d . . . . .
H7B H 0.100(2) 0.760(2) 0.4366(18) 0.053(5) Uiso 1 1 d . . . . .
H7C H 0.246(2) 0.7818(19) 0.4546(17) 0.046(5) Uiso 1 1 d . . . . .
H9 H 0.4147(18) 0.5477(16) 0.9036(15) 0.030(4) Uiso 1 1 d . . . . .
H10 H 0.6884(18) 0.5230(16) 0.8666(14) 0.029(4) Uiso 1 1 d . . . . .
H11 H 0.740(2) 0.3894(18) 0.7158(16) 0.041(5) Uiso 1 1 d . . . . .
H12 H 0.4962(18) 0.3716(16) 0.6374(15) 0.030(4) Uiso 1 1 d . . . . .
H13A H 0.102(2) 0.308(2) 0.8909(18) 0.050(5) Uiso 1 1 d . . . . .
H13B H -0.015(2) 0.419(2) 0.846(2) 0.060(6) Uiso 1 1 d . . . . .
H13C H 0.0922(19) 0.4365(17) 0.9294(16) 0.037(4) Uiso 1 1 d . . . . .
H14A H 0.071(2) 0.4077(19) 0.5818(18) 0.050(5) Uiso 1 1 d . . . . .
H14B H 0.227(2) 0.4482(18) 0.5222(17) 0.042(5) Uiso 1 1 d . . . . .
H14C H 0.211(2) 0.308(2) 0.6282(17) 0.047(5) Uiso 1 1 d . . . . .


_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 C6 1.8685(13) . ?
Si1 C7 1.8760(12) . ?
Si1 C1 1.8976(10) . ?
Si1 Si2 2.3465(4) . ?
Si2 C8 1.8635(10) . ?
Si2 C14 1.8709(12) . ?
Si2 C13 1.8807(12) . ?
Al1 O1 1.8660(8) . ?
Al1 C1 1.9955(10) . ?
Al1 C9 2.0182(9) . ?
Al1 Cl 2.1265(4) . ?
C1 C5 1.4686(14) . ?
C1 C2 1.4749(14) . ?
C2 C3 1.3651(15) . ?
C2 H1 0.940(17) . ?
C3 C4 1.4265(19) . ?
C3 H2 0.918(19) . ?
C4 C5 1.3663(17) . ?
C4 H3 0.937(18) . ?
C5 H4 0.943(16) . ?
C6 H6A 0.89(2) . ?
C6 H6B 0.88(2) . ?
C6 H6C 0.92(2) . ?
C7 H7A 0.95(2) . ?
C7 H7B 0.88(2) . ?
C7 H7C 0.88(2) . ?
C8 C12 1.3799(14) . ?
C8 C9 1.4829(13) . ?
C9 C10 1.4575(14) . ?
C9 H9 0.921(16) . ?
C10 C11 1.3644(16) . ?
C10 H10 0.905(16) . ?
C11 C12 1.4283(16) . ?
C11 H11 0.969(18) . ?
C12 H12 0.928(16) . ?
C13 H13A 0.95(2) . ?
C13 H13B 0.90(2) . ?
C13 H13C 0.930(18) . ?
C14 H14A 0.97(2) . ?
C14 H14B 0.970(18) . ?
C14 H14C 0.968(19) . ?
O1 C15 1.4627(13) . ?
O1 C18 1.4753(13) . ?
C15 C16B 1.457(5) . ?
C15 C16A 1.508(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C16A C17A 1.535(4) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18 1.485(3) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C16B C17B 1.506(6) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18 1.541(5) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?

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
C6 Si1 C7 108.27(7) . . ?
C6 Si1 C1 108.46(6) . . ?
C7 Si1 C1 110.09(5) . . ?
C6 Si1 Si2 112.24(5) . . ?
C7 Si1 Si2 111.26(4) . . ?
C1 Si1 Si2 106.47(3) . . ?
C8 Si2 C14 108.98(5) . . ?
C8 Si2 C13 111.06(5) . . ?
C14 Si2 C13 109.06(6) . . ?
C8 Si2 Si1 107.43(3) . . ?
C14 Si2 Si1 111.44(4) . . ?
C13 Si2 Si1 108.88(4) . . ?
O1 Al1 C1 106.57(4) . . ?
O1 Al1 C9 106.11(4) . . ?
C1 Al1 C9 111.32(4) . . ?
O1 Al1 Cl 101.07(3) . . ?
C1 Al1 Cl 114.67(3) . . ?
C9 Al1 Cl 115.74(3) . . ?
C5 C1 C2 103.23(8) . . ?
C5 C1 Si1 115.16(7) . . ?
C2 C1 Si1 112.93(7) . . ?
C5 C1 Al1 112.30(7) . . ?
C2 C1 Al1 105.36(7) . . ?
Si1 C1 Al1 107.49(5) . . ?
C3 C2 C1 109.66(10) . . ?
C3 C2 H1 124.0(10) . . ?
C1 C2 H1 126.3(10) . . ?
C2 C3 C4 108.56(10) . . ?
C2 C3 H2 125.2(12) . . ?
C4 C3 H2 126.3(12) . . ?
C5 C4 C3 109.07(10) . . ?
C5 C4 H3 124.7(11) . . ?
C3 C4 H3 126.2(11) . . ?
C4 C5 C1 109.48(10) . . ?
C4 C5 H4 126.9(10) . . ?
C1 C5 H4 123.6(10) . . ?
Si1 C6 H6A 112.6(15) . . ?
Si1 C6 H6B 112.2(15) . . ?
H6A C6 H6B 113(2) . . ?
Si1 C6 H6C 106.5(14) . . ?
H6A C6 H6C 102.9(19) . . ?
H6B C6 H6C 109.1(19) . . ?
Si1 C7 H7A 110.9(12) . . ?
Si1 C7 H7B 111.2(13) . . ?
H7A C7 H7B 107.5(17) . . ?
Si1 C7 H7C 113.3(12) . . ?
H7A C7 H7C 106.4(16) . . ?
H7B C7 H7C 107.1(17) . . ?
C12 C8 C9 106.38(9) . . ?
C12 C8 Si2 125.66(8) . . ?
C9 C8 Si2 127.72(7) . . ?
C10 C9 C8 105.68(8) . . ?
C10 C9 Al1 108.04(7) . . ?
C8 C9 Al1 100.06(6) . . ?
C10 C9 H9 121.9(10) . . ?
C8 C9 H9 120.1(10) . . ?
Al1 C9 H9 97.7(10) . . ?
C11 C10 C9 108.72(9) . . ?
C11 C10 H10 127.5(10) . . ?
C9 C10 H10 123.5(10) . . ?
C10 C11 C12 108.77(10) . . ?
C10 C11 H11 127.4(10) . . ?
C12 C11 H11 123.7(10) . . ?
C8 C12 C11 110.18(9) . . ?
C8 C12 H12 124.3(10) . . ?
C11 C12 H12 125.4(10) . . ?
Si2 C13 H13A 112.5(12) . . ?
Si2 C13 H13B 109.5(14) . . ?
H13A C13 H13B 106.0(17) . . ?
Si2 C13 H13C 114.0(11) . . ?
H13A C13 H13C 107.0(15) . . ?
H13B C13 H13C 107.3(17) . . ?
Si2 C14 H14A 110.3(11) . . ?
Si2 C14 H14B 111.1(10) . . ?
H14A C14 H14B 107.6(15) . . ?
Si2 C14 H14C 110.3(11) . . ?
H14A C14 H14C 108.2(15) . . ?
H14B C14 H14C 109.3(15) . . ?
C15 O1 C18 109.34(8) . . ?
C15 O1 Al1 126.52(7) . . ?
C18 O1 Al1 123.15(6) . . ?
C16B C15 O1 109.7(2) . . ?
O1 C15 C16A 102.34(13) . . ?
O1 C15 H15A 111.3 . . ?
C16A C15 H15A 111.3 . . ?
O1 C15 H15B 111.3 . . ?
C16A C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
C16B C15 H15C 109.7 . . ?
O1 C15 H15C 109.7 . . ?
C16B C15 H15D 109.7 . . ?
O1 C15 H15D 109.7 . . ?
H15C C15 H15D 108.2 . . ?
C15 C16A C17A 103.8(3) . . ?
C15 C16A H16A 111.0 . . ?
C17A C16A H16A 111.0 . . ?
C15 C16A H16B 111.0 . . ?
C17A C16A H16B 111.0 . . ?
H16A C16A H16B 109.0 . . ?
C18 C17A C16A 103.0(2) . . ?
C18 C17A H17A 111.2 . . ?
C16A C17A H17A 111.2 . . ?
C18 C17A H17B 111.2 . . ?
C16A C17A H17B 111.2 . . ?
H17A C17A H17B 109.1 . . ?
C15 C16B C17B 104.4(4) . . ?
C15 C16B H16C 110.9 . . ?
C17B C16B H16C 110.9 . . ?
C15 C16B H16D 110.9 . . ?
C17B C16B H16D 110.9 . . ?
H16C C16B H16D 108.9 . . ?
C16B C17B C18 107.0(4) . . ?
C16B C17B H17C 110.3 . . ?
C18 C17B H17C 110.3 . . ?
C16B C17B H17D 110.3 . . ?
C18 C17B H17D 110.3 . . ?
H17C C17B H17D 108.6 . . ?
O1 C18 C17A 106.94(15) . . ?
O1 C18 C17B 102.0(3) . . ?
O1 C18 H18A 110.3 . . ?
C17A C18 H18A 110.3 . . ?
O1 C18 H18B 110.3 . . ?
C17A C18 H18B 110.3 . . ?
H18A C18 H18B 108.6 . . ?
O1 C18 H18C 111.4 . . ?
C17B C18 H18C 111.4 . . ?
O1 C18 H18D 111.4 . . ?
C17B C18 H18D 111.4 . . ?
H18C C18 H18D 109.2 . . ?

_refine_diff_density_max         0.478
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.055

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_sh3950
_database_code_depnum_ccdc_archive 'CCDC 1849427'
_audit_update_record             
;
2018-06-14 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H30 Mg O2 Si2'
_chemical_formula_sum            'C18 H30 Mg O2 Si2'
_chemical_formula_weight         358.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_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                   11.3620(6)
_cell_length_b                   13.9388(7)
_cell_length_c                   13.4716(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.8625(19)
_cell_angle_gamma                90
_cell_volume                     2071.39(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    142(2)
_cell_measurement_reflns_used    1850
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.76

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    0.208
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7264
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      142(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20320
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.111
_diffrn_reflns_theta_max         27.886
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4945
_reflns_number_gt                3879
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+0.6583P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4945
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.20413(4) 0.06130(3) 0.78327(3) 0.02124(11) Uani 1 1 d . . . . .
Si2 Si 0.03080(4) -0.03793(3) 0.75060(3) 0.02068(11) Uani 1 1 d . . . . .
Mg Mg -0.04145(5) 0.22186(3) 0.80542(4) 0.01964(12) Uani 1 1 d . . . . .
C1 C 0.16792(13) 0.17119(10) 0.84783(11) 0.0196(3) Uani 1 1 d . . . . .
C2 C 0.12418(14) 0.17385(11) 0.93937(11) 0.0224(3) Uani 1 1 d . . . . .
H2 H 0.1024(16) 0.1191(13) 0.9733(13) 0.032(5) Uiso 1 1 d . . . . .
C3 C 0.12441(15) 0.26888(12) 0.97281(12) 0.0265(3) Uani 1 1 d . . . . .
H3 H 0.0993(17) 0.2906(13) 1.0303(14) 0.037(5) Uiso 1 1 d . . . . .
C4 C 0.16785(15) 0.32674(11) 0.90431(13) 0.0289(4) Uani 1 1 d . . . . .
H4 H 0.1769(17) 0.3947(14) 0.9091(14) 0.043(5) Uiso 1 1 d . . . . .
C5 C 0.19462(14) 0.26816(11) 0.82878(12) 0.0231(3) Uani 1 1 d . . . . .
H5 H 0.2232(16) 0.2893(12) 0.7734(13) 0.027(5) Uiso 1 1 d . . . . .
C6 C 0.2510(2) 0.09783(14) 0.66395(16) 0.0363(4) Uani 1 1 d . . . . .
H6A H 0.193(3) 0.139(2) 0.619(2) 0.086(9) Uiso 1 1 d . . . . .
H6B H 0.268(2) 0.0451(18) 0.6304(18) 0.069(7) Uiso 1 1 d . . . . .
H6C H 0.326(2) 0.1297(18) 0.6814(18) 0.073(8) Uiso 1 1 d . . . . .
C7 C 0.33642(18) -0.00226(14) 0.86831(17) 0.0370(4) Uani 1 1 d . . . . .
H7A H 0.3593(19) -0.0596(16) 0.8360(16) 0.053(6) Uiso 1 1 d . . . . .
H7B H 0.406(2) 0.0402(16) 0.8862(16) 0.056(6) Uiso 1 1 d . . . . .
H7C H 0.3165(18) -0.0208(14) 0.9309(16) 0.044(6) Uiso 1 1 d . . . . .
C8 C -0.09676(13) 0.03890(10) 0.76702(11) 0.0205(3) Uani 1 1 d . . . . .
C9 C -0.13101(14) 0.05602(11) 0.86003(12) 0.0224(3) Uani 1 1 d . . . . .
H9 H -0.0947(15) 0.0250(12) 0.9243(13) 0.026(4) Uiso 1 1 d . . . . .
C10 C -0.22023(15) 0.12787(11) 0.84508(13) 0.0258(3) Uani 1 1 d . . . . .
H10 H -0.2597(16) 0.1511(12) 0.8976(13) 0.031(5) Uiso 1 1 d . . . . .
C11 C -0.24419(16) 0.15649(11) 0.74200(13) 0.0286(4) Uani 1 1 d . . . . .
H11 H -0.3043(17) 0.2025(13) 0.7090(13) 0.036(5) Uiso 1 1 d . . . . .
C12 C -0.16813(15) 0.10267(11) 0.69402(12) 0.0248(3) Uani 1 1 d . . . . .
H12 H -0.1674(16) 0.1056(12) 0.6231(13) 0.030(5) Uiso 1 1 d . . . . .
C13 C 0.05317(19) -0.13928(13) 0.84527(15) 0.0331(4) Uani 1 1 d . . . . .
H13A H 0.074(2) -0.1169(16) 0.9194(18) 0.063(7) Uiso 1 1 d . . . . .
H13B H 0.121(2) -0.1791(15) 0.8393(15) 0.054(6) Uiso 1 1 d . . . . .
H13C H -0.017(2) -0.1753(18) 0.8344(18) 0.071(8) Uiso 1 1 d . . . . .
C14 C -0.00358(19) -0.09113(17) 0.61889(15) 0.0376(4) Uani 1 1 d . . . . .
H14A H 0.068(2) -0.1192(16) 0.6039(16) 0.064(7) Uiso 1 1 d . . . . .
H14B H -0.066(2) -0.1411(16) 0.6126(16) 0.057(6) Uiso 1 1 d . . . . .
H14C H -0.033(2) -0.0456(16) 0.5708(17) 0.058(7) Uiso 1 1 d . . . . .
O1 O -0.12610(10) 0.34825(7) 0.83827(8) 0.0219(2) Uani 1 1 d . . . . .
O2 O -0.05177(9) 0.30843(7) 0.67376(7) 0.0208(2) Uani 1 1 d . . . . .
C15 C -0.11236(15) 0.42862(11) 0.77446(12) 0.0246(3) Uani 1 1 d . . . . .
H15A H -0.0321(16) 0.4558(11) 0.7996(12) 0.023(4) Uiso 1 1 d . . . . .
H15B H -0.1720(16) 0.4777(12) 0.7784(13) 0.030(5) Uiso 1 1 d . . . . .
C16 C -0.13027(15) 0.39039(11) 0.66824(12) 0.0237(3) Uani 1 1 d . . . . .
H16A H -0.2129(16) 0.3701(12) 0.6411(12) 0.024(4) Uiso 1 1 d . . . . .
H16B H -0.1079(16) 0.4402(13) 0.6237(13) 0.034(5) Uiso 1 1 d . . . . .
C17 C -0.14041(18) 0.37805(14) 0.93681(13) 0.0322(4) Uani 1 1 d . . . . .
H17B H -0.2100(18) 0.4194(13) 0.9259(14) 0.038(5) Uiso 1 1 d . . . . .
H17A H -0.0683(17) 0.4128(13) 0.9722(13) 0.032(5) Uiso 1 1 d . . . . .
H17C H -0.1500(17) 0.3198(14) 0.9742(14) 0.037(5) Uiso 1 1 d . . . . .
C18 C -0.04494(17) 0.27585(13) 0.57396(13) 0.0271(4) Uani 1 1 d . . . . .
H18A H -0.0046(17) 0.3248(13) 0.5437(13) 0.036(5) Uiso 1 1 d . . . . .
H18B H -0.1246(18) 0.2660(13) 0.5304(14) 0.036(5) Uiso 1 1 d . . . . .
H18C H 0.0020(17) 0.2173(13) 0.5835(13) 0.031(5) Uiso 1 1 d . . . . .


_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 C1 1.8556(15) . ?
Si1 C7 1.8792(19) . ?
Si1 C6 1.8806(19) . ?
Si1 Si2 2.3600(6) . ?
Si2 C8 1.8574(15) . ?
Si2 C14 1.8758(18) . ?
Si2 C13 1.8794(18) . ?
Mg O1 2.1044(11) . ?
Mg O2 2.1251(11) . ?
Mg C2 2.3703(16) . ?
Mg C1 2.4151(16) . ?
Mg C11 2.4339(18) . ?
Mg C12 2.4594(16) . ?
Mg C10 2.5784(17) . ?
Mg C8 2.6478(15) . ?
Mg C3 2.6512(17) . ?
Mg C9 2.6980(16) . ?
Mg C5 2.7028(16) . ?
Mg C4 2.8370(18) . ?
C1 C5 1.422(2) . ?
C1 C2 1.436(2) . ?
C2 C3 1.399(2) . ?
C2 H2 0.953(18) . ?
C3 C4 1.401(2) . ?
C3 H3 0.938(17) . ?
C4 C5 1.394(2) . ?
C4 H4 0.95(2) . ?
C5 H5 0.931(16) . ?
C6 H6A 0.97(3) . ?
C6 H6B 0.91(2) . ?
C6 H6C 0.94(3) . ?
C7 H7A 0.98(2) . ?
C7 H7B 0.97(2) . ?
C7 H7C 0.96(2) . ?
C8 C9 1.418(2) . ?
C8 C12 1.426(2) . ?
C9 C10 1.405(2) . ?
C9 H9 0.968(17) . ?
C10 C11 1.407(2) . ?
C10 H10 0.979(17) . ?
C11 C12 1.412(2) . ?
C11 H11 0.964(19) . ?
C12 H12 0.959(17) . ?
C13 H13A 1.02(2) . ?
C13 H13B 0.96(2) . ?
C13 H13C 0.92(3) . ?
C14 H14A 0.97(2) . ?
C14 H14B 0.98(2) . ?
C14 H14C 0.91(2) . ?
O1 C17 1.4369(19) . ?
O1 C15 1.4431(18) . ?
O2 C18 1.4386(18) . ?
O2 C16 1.4404(17) . ?
C15 C16 1.494(2) . ?
C15 H15A 0.971(17) . ?
C15 H15B 0.973(18) . ?
C16 H16A 0.965(17) . ?
C16 H16B 0.990(18) . ?
C17 H17B 0.961(19) . ?
C17 H17A 0.972(19) . ?
C17 H17C 0.976(19) . ?
C18 H18A 0.965(19) . ?
C18 H18B 0.96(2) . ?
C18 H18C 0.967(18) . ?

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
C1 Si1 C7 109.76(8) . . ?
C1 Si1 C6 108.49(8) . . ?
C7 Si1 C6 107.45(10) . . ?
C1 Si1 Si2 107.60(5) . . ?
C7 Si1 Si2 110.32(7) . . ?
C6 Si1 Si2 113.19(7) . . ?
C8 Si2 C14 110.42(8) . . ?
C8 Si2 C13 109.58(8) . . ?
C14 Si2 C13 107.96(10) . . ?
C8 Si2 Si1 106.26(5) . . ?
C14 Si2 Si1 112.55(7) . . ?
C13 Si2 Si1 110.05(7) . . ?
O1 Mg O2 76.32(4) . . ?
O1 Mg C2 113.31(5) . . ?
O2 Mg C2 132.12(5) . . ?
O1 Mg C1 131.99(5) . . ?
O2 Mg C1 102.58(5) . . ?
C2 Mg C1 34.91(5) . . ?
O1 Mg C11 86.87(5) . . ?
O2 Mg C11 93.51(5) . . ?
C2 Mg C11 132.35(6) . . ?
C1 Mg C11 140.29(6) . . ?
O1 Mg C12 117.62(5) . . ?
O2 Mg C12 88.11(5) . . ?
C2 Mg C12 121.04(6) . . ?
C1 Mg C12 110.24(6) . . ?
C11 Mg C12 33.55(6) . . ?
O1 Mg C10 87.67(5) . . ?
O2 Mg C10 124.94(5) . . ?
C2 Mg C10 102.71(6) . . ?
C1 Mg C10 125.64(5) . . ?
C11 Mg C10 32.45(5) . . ?
C12 Mg C10 53.72(5) . . ?
O1 Mg C8 138.45(5) . . ?
O2 Mg C8 114.88(5) . . ?
C2 Mg C8 89.13(5) . . ?
C1 Mg C8 86.49(5) . . ?
C11 Mg C8 53.87(5) . . ?
C12 Mg C8 32.15(5) . . ?
C10 Mg C8 52.35(5) . . ?
O1 Mg C3 83.21(5) . . ?
O2 Mg C3 117.09(5) . . ?
C2 Mg C3 31.72(5) . . ?
C1 Mg C3 53.99(5) . . ?
C11 Mg C3 144.21(6) . . ?
C12 Mg C3 151.49(6) . . ?
C10 Mg C3 112.59(6) . . ?
C8 Mg C3 119.43(5) . . ?
O1 Mg C9 116.02(5) . . ?
O2 Mg C9 139.91(5) . . ?
C2 Mg C9 80.39(5) . . ?
C1 Mg C9 95.70(5) . . ?
C11 Mg C9 52.25(5) . . ?
C12 Mg C9 51.96(5) . . ?
C10 Mg C9 30.77(5) . . ?
C8 Mg C9 30.76(4) . . ?
C3 Mg C9 102.57(5) . . ?
O1 Mg C5 105.45(5) . . ?
O2 Mg C5 79.42(5) . . ?
C2 Mg C5 52.70(5) . . ?
C1 Mg C5 31.63(5) . . ?
C11 Mg C5 163.67(6) . . ?
C12 Mg C5 130.67(6) . . ?
C10 Mg C5 155.00(5) . . ?
C8 Mg C5 115.80(5) . . ?
C3 Mg C5 50.11(5) . . ?
C9 Mg C5 126.97(5) . . ?
O1 Mg C4 81.01(5) . . ?
O2 Mg C4 88.38(5) . . ?
C2 Mg C4 50.56(5) . . ?
C1 Mg C4 51.12(5) . . ?
C11 Mg C4 166.93(6) . . ?
C12 Mg C4 159.51(6) . . ?
C10 Mg C4 141.07(5) . . ?
C8 Mg C4 136.15(5) . . ?
C3 Mg C4 29.34(5) . . ?
C9 Mg C4 129.94(5) . . ?
C5 Mg C4 29.02(5) . . ?
C5 C1 C2 105.25(13) . . ?
C5 C1 Si1 128.25(11) . . ?
C2 C1 Si1 125.80(11) . . ?
C5 C1 Mg 85.41(9) . . ?
C2 C1 Mg 70.84(8) . . ?
Si1 C1 Mg 116.55(7) . . ?
C3 C2 C1 109.07(14) . . ?
C3 C2 Mg 85.28(10) . . ?
C1 C2 Mg 74.25(8) . . ?
C3 C2 H2 125.8(10) . . ?
C1 C2 H2 125.1(10) . . ?
Mg C2 H2 110.0(11) . . ?
C2 C3 C4 107.86(14) . . ?
C2 C3 Mg 63.00(9) . . ?
C4 C3 Mg 82.70(10) . . ?
C2 C3 H3 126.5(11) . . ?
C4 C3 H3 125.7(11) . . ?
Mg C3 H3 119.2(12) . . ?
C5 C4 C3 108.44(14) . . ?
C5 C4 Mg 70.14(9) . . ?
C3 C4 Mg 67.96(9) . . ?
C5 C4 H4 126.4(11) . . ?
C3 C4 H4 125.2(11) . . ?
Mg C4 H4 127.5(12) . . ?
C4 C5 C1 109.38(14) . . ?
C4 C5 Mg 80.84(10) . . ?
C1 C5 Mg 62.96(8) . . ?
C4 C5 H5 125.4(10) . . ?
C1 C5 H5 125.2(10) . . ?
Mg C5 H5 120.6(11) . . ?
Si1 C6 H6A 114.0(15) . . ?
Si1 C6 H6B 110.3(15) . . ?
H6A C6 H6B 111(2) . . ?
Si1 C6 H6C 109.9(14) . . ?
H6A C6 H6C 109(2) . . ?
H6B C6 H6C 102(2) . . ?
Si1 C7 H7A 112.0(13) . . ?
Si1 C7 H7B 110.5(13) . . ?
H7A C7 H7B 108.6(17) . . ?
Si1 C7 H7C 109.9(12) . . ?
H7A C7 H7C 108.4(17) . . ?
H7B C7 H7C 107.3(17) . . ?
C9 C8 C12 105.86(13) . . ?
C9 C8 Si2 126.10(12) . . ?
C12 C8 Si2 127.47(11) . . ?
C9 C8 Mg 76.58(9) . . ?
C12 C8 Mg 66.63(8) . . ?
Si2 C8 Mg 115.03(6) . . ?
C10 C9 C8 109.54(14) . . ?
C10 C9 Mg 69.91(9) . . ?
C8 C9 Mg 72.67(8) . . ?
C10 C9 H9 125.8(10) . . ?
C8 C9 H9 124.5(10) . . ?
Mg C9 H9 121.3(10) . . ?
C9 C10 C11 107.82(14) . . ?
C9 C10 Mg 79.32(9) . . ?
C11 C10 Mg 68.12(9) . . ?
C9 C10 H10 124.8(10) . . ?
C11 C10 H10 127.3(10) . . ?
Mg C10 H10 120.1(10) . . ?
C10 C11 C12 107.82(15) . . ?
C10 C11 Mg 79.44(10) . . ?
C12 C11 Mg 74.22(10) . . ?
C10 C11 H11 126.3(11) . . ?
C12 C11 H11 125.8(11) . . ?
Mg C11 H11 114.8(11) . . ?
C11 C12 C8 108.95(14) . . ?
C11 C12 Mg 72.23(9) . . ?
C8 C12 Mg 81.22(9) . . ?
C11 C12 H12 125.8(10) . . ?
C8 C12 H12 125.1(10) . . ?
Mg C12 H12 115.9(10) . . ?
Si2 C13 H13A 113.4(13) . . ?
Si2 C13 H13B 110.9(12) . . ?
H13A C13 H13B 104.9(18) . . ?
Si2 C13 H13C 109.4(15) . . ?
H13A C13 H13C 108.1(18) . . ?
H13B C13 H13C 110.1(19) . . ?
Si2 C14 H14A 111.3(13) . . ?
Si2 C14 H14B 110.2(12) . . ?
H14A C14 H14B 108.6(18) . . ?
Si2 C14 H14C 110.8(14) . . ?
H14A C14 H14C 108.3(18) . . ?
H14B C14 H14C 107.6(19) . . ?
C17 O1 C15 112.23(12) . . ?
C17 O1 Mg 126.50(10) . . ?
C15 O1 Mg 113.86(8) . . ?
C18 O2 C16 111.93(12) . . ?
C18 O2 Mg 126.60(9) . . ?
C16 O2 Mg 113.77(9) . . ?
O1 C15 C16 106.52(12) . . ?
O1 C15 H15A 108.7(10) . . ?
C16 C15 H15A 112.0(9) . . ?
O1 C15 H15B 109.7(10) . . ?
C16 C15 H15B 111.4(10) . . ?
H15A C15 H15B 108.4(14) . . ?
O2 C16 C15 107.02(12) . . ?
O2 C16 H16A 108.7(10) . . ?
C15 C16 H16A 111.3(9) . . ?
O2 C16 H16B 110.0(10) . . ?
C15 C16 H16B 109.5(10) . . ?
H16A C16 H16B 110.1(14) . . ?
O1 C17 H17B 107.6(11) . . ?
O1 C17 H17A 109.2(10) . . ?
H17B C17 H17A 110.0(15) . . ?
O1 C17 H17C 106.7(11) . . ?
H17B C17 H17C 112.9(15) . . ?
H17A C17 H17C 110.3(15) . . ?
O2 C18 H18A 108.0(11) . . ?
O2 C18 H18B 111.2(11) . . ?
H18A C18 H18B 108.3(15) . . ?
O2 C18 H18C 107.1(10) . . ?
H18A C18 H18C 110.5(15) . . ?
H18B C18 H18C 111.6(15) . . ?

_refine_diff_density_max         0.318
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.046

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
