# Electronic Supplementary Material (ESI) for ChemComm.
# 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).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
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data_1_100k_0m
_database_code_depnum_ccdc_archive 'CCDC 1813026'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date             2017-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '1.5(C22 H42 B2 Cl2 N6 Si4)'
_chemical_formula_sum            'C33 H63 B3 Cl3 N9 Si6'
_chemical_formula_weight         893.24
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3419(4)
_cell_length_b                   14.9551(5)
_cell_length_c                   16.2731(5)
_cell_angle_alpha                98.8330(10)
_cell_angle_beta                 110.2060(10)
_cell_angle_gamma                102.878(2)
_cell_volume                     2443.71(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0397 before and 0.0274 after correction. The Ratio of minimum to maximum transmission is 0.9344. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18442
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.726
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7954
_reflns_number_total             8893
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8893
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0387P)²+0.8550P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0737
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C13(H13), C14(H14), C15(H15), C24(H24), C25(H25),
 C26(H26)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cl1 Cl 0.75566(3) 1.01677(2) 0.72271(2) 0.01967(8) Uani 1 1 d . . . . .
Cl2 Cl 0.58319(3) 0.61714(2) 0.58016(2) 0.01942(8) Uani 1 1 d . . . . .
Si1 Si 1.10018(4) 1.02688(3) 0.82787(3) 0.01838(9) Uani 1 1 d . . . . .
Si2 Si 0.46156(4) 0.81790(3) 0.74339(3) 0.01604(9) Uani 1 1 d . . . . .
Si3 Si 0.88611(4) 0.81794(3) 0.56397(3) 0.01866(9) Uani 1 1 d . . . . .
Si4 Si 0.23626(4) 0.61605(3) 0.47391(3) 0.01744(9) Uani 1 1 d . . . . .
N1 N 0.77885(11) 0.83642(8) 0.75171(7) 0.0145(2) Uani 1 1 d . . . . .
N2 N 0.96213(11) 0.92740(8) 0.76799(8) 0.0163(2) Uani 1 1 d . . . . .
N3 N 0.55285(11) 0.75553(8) 0.70173(7) 0.0147(2) Uani 1 1 d . . . . .
N4 N 0.56582(11) 0.79889(8) 0.55174(7) 0.0150(2) Uani 1 1 d . . . . .
N5 N 0.79153(11) 0.87986(8) 0.60237(8) 0.0157(2) Uani 1 1 d . . . . .
N6 N 0.38146(11) 0.70896(8) 0.53446(8) 0.0170(2) Uani 1 1 d . . . . .
C1 C 0.90919(14) 0.85823(10) 0.80365(9) 0.0163(3) Uani 1 1 d . . . . .
C2 C 0.95448(14) 0.81164(10) 0.86996(9) 0.0196(3) Uani 1 1 d . . . . .
H2 H 1.0453 0.8260 0.9069 0.023 Uiso 1 1 calc R . . . .
C3 C 0.85844(15) 0.74262(11) 0.87887(10) 0.0208(3) Uani 1 1 d . . . . .
H3 H 0.8848 0.7085 0.9232 0.025 Uiso 1 1 calc R . . . .
C4 C 0.72485(14) 0.72135(10) 0.82537(9) 0.0188(3) Uani 1 1 d . . . . .
H4 H 0.6619 0.6740 0.8338 0.023 Uiso 1 1 calc R . . . .
C5 C 0.68446(13) 0.77000(9) 0.75960(9) 0.0148(3) Uani 1 1 d . . . . .
C6 C 1.08862(18) 1.08312(13) 0.93352(12) 0.0360(4) Uani 1 1 d . . . . .
H6A H 1.0058 1.0992 0.9186 0.054 Uiso 1 1 calc GR . . . .
H6B H 1.1628 1.1409 0.9654 0.054 Uiso 1 1 calc GR . . . .
H6C H 1.0912 1.0390 0.9723 0.054 Uiso 1 1 calc GR . . . .
C7 C 1.25076(15) 0.98773(12) 0.85740(11) 0.0278(4) Uani 1 1 d . . . . .
H7A H 1.2432 0.9388 0.8906 0.042 Uiso 1 1 calc GR . . . .
H7B H 1.3279 1.0419 0.8953 0.042 Uiso 1 1 calc GR . . . .
H7C H 1.2606 0.9618 0.8019 0.042 Uiso 1 1 calc GR . . . .
C8 C 1.10046(17) 1.11071(12) 0.75475(12) 0.0312(4) Uani 1 1 d . . . . .
H8A H 1.1127 1.0819 0.7012 0.047 Uiso 1 1 calc GR . . . .
H8B H 1.1725 1.1693 0.7886 0.047 Uiso 1 1 calc GR . . . .
H8C H 1.0164 1.1252 0.7359 0.047 Uiso 1 1 calc GR . . . .
C9 C 0.39838(15) 0.89438(11) 0.66887(10) 0.0219(3) Uani 1 1 d . . . . .
H9A H 0.4682 0.9276 0.6523 0.033 Uiso 1 1 calc GR . . . .
H9B H 0.3704 0.9408 0.7012 0.033 Uiso 1 1 calc GR . . . .
H9C H 0.3233 0.8549 0.6140 0.033 Uiso 1 1 calc GR . . . .
C10 C 0.31906(15) 0.73666(11) 0.75328(11) 0.0238(3) Uani 1 1 d . . . . .
H10A H 0.2648 0.6906 0.6950 0.036 Uiso 1 1 calc GR . . . .
H10B H 0.2661 0.7736 0.7705 0.036 Uiso 1 1 calc GR . . . .
H10C H 0.3514 0.7031 0.7995 0.036 Uiso 1 1 calc GR . . . .
C11 C 0.57317(15) 0.89387(11) 0.85865(10) 0.0238(3) Uani 1 1 d . . . . .
H11A H 0.6036 0.8537 0.8986 0.036 Uiso 1 1 calc GR . . . .
H11B H 0.5255 0.9306 0.8827 0.036 Uiso 1 1 calc GR . . . .
H11C H 0.6490 0.9372 0.8552 0.036 Uiso 1 1 calc GR . . . .
C12 C 0.43566(14) 0.77748(10) 0.49919(9) 0.0173(3) Uani 1 1 d . . . . .
C13 C 0.39152(15) 0.82391(11) 0.43219(10) 0.0204(3) Uani 1 1 d . . . . .
H13 H 0.3009 0.8097 0.3948 0.024 Uiso 1 1 calc R . . . .
C14 C 0.48829(15) 0.89235(11) 0.42351(10) 0.0213(3) Uani 1 1 d . . . . .
H14 H 0.4627 0.9263 0.3789 0.026 Uiso 1 1 calc R . . . .
C15 C 0.62153(14) 0.91329(10) 0.47753(9) 0.0191(3) Uani 1 1 d . . . . .
H15 H 0.6852 0.9603 0.4693 0.023 Uiso 1 1 calc R . . . .
C16 C 0.66054(14) 0.86472(10) 0.54367(9) 0.0157(3) Uani 1 1 d . . . . .
C17 C 0.23387(17) 0.52487(11) 0.53951(11) 0.0276(4) Uani 1 1 d . . . . .
H17A H 0.3031 0.4955 0.5400 0.041 Uiso 1 1 calc GR . . . .
H17B H 0.1480 0.4763 0.5114 0.041 Uiso 1 1 calc GR . . . .
H17C H 0.2493 0.5548 0.6018 0.041 Uiso 1 1 calc GR . . . .
C18 C 0.09552(15) 0.66506(12) 0.45990(11) 0.0285(4) Uani 1 1 d . . . . .
H18A H 0.1006 0.6948 0.5195 0.043 Uiso 1 1 calc GR . . . .
H18B H 0.0127 0.6137 0.4281 0.043 Uiso 1 1 calc GR . . . .
H18C H 0.0991 0.7124 0.4247 0.043 Uiso 1 1 calc GR . . . .
C19 C 0.23100(17) 0.56483(12) 0.36055(10) 0.0276(4) Uani 1 1 d . . . . .
H19A H 0.2316 0.6135 0.3265 0.041 Uiso 1 1 calc GR . . . .
H19B H 0.1506 0.5116 0.3276 0.041 Uiso 1 1 calc GR . . . .
H19C H 0.3080 0.5424 0.3679 0.041 Uiso 1 1 calc GR . . . .
C20 C 0.93318(15) 0.73163(11) 0.63145(10) 0.0232(3) Uani 1 1 d . . . . .
H20A H 1.0041 0.7659 0.6903 0.035 Uiso 1 1 calc GR . . . .
H20B H 0.9634 0.6872 0.5988 0.035 Uiso 1 1 calc GR . . . .
H20C H 0.8567 0.6965 0.6406 0.035 Uiso 1 1 calc GR . . . .
C21 C 1.03894(16) 0.90204(13) 0.56986(12) 0.0300(4) Uani 1 1 d . . . . .
H21A H 1.0182 0.9567 0.5485 0.045 Uiso 1 1 calc GR . . . .
H21B H 1.0753 0.8700 0.5316 0.045 Uiso 1 1 calc GR . . . .
H21C H 1.1037 0.9236 0.6326 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.78187(17) 0.75253(13) 0.44376(11) 0.0320(4) Uani 1 1 d . . . . .
H22A H 0.6996 0.7105 0.4403 0.048 Uiso 1 1 calc GR . . . .
H22B H 0.8292 0.7148 0.4204 0.048 Uiso 1 1 calc GR . . . .
H22C H 0.7620 0.7979 0.4074 0.048 Uiso 1 1 calc GR . . . .
B1 B 0.82129(15) 0.91569(11) 0.69913(11) 0.0158(3) Uani 1 1 d . . . . .
B2 B 0.52185(16) 0.71923(11) 0.60425(10) 0.0158(3) Uani 1 1 d . . . . .
Cl3 Cl 0.39899(3) 0.30688(2) -0.01012(2) 0.02040(8) Uani 1 1 d . . . . .
Si5 Si 0.80630(4) 0.50393(3) 0.10794(3) 0.02016(10) Uani 1 1 d . . . . .
Si6 Si 0.36799(4) 0.75977(3) 0.10496(3) 0.01881(9) Uani 1 1 d . . . . .
N7 N 0.50696(11) 0.55449(8) 0.09365(7) 0.0152(2) Uani 1 1 d . . . . .
N8 N 0.63600(11) 0.45438(8) 0.07808(8) 0.0160(2) Uani 1 1 d . . . . .
N9 N 0.39363(12) 0.65033(8) 0.07499(8) 0.0174(3) Uani 1 1 d . . . . .
C23 C 0.57617(14) 0.49745(10) 0.12861(9) 0.0173(3) Uani 1 1 d . . . . .
C24 C 0.58287(15) 0.48579(11) 0.21311(10) 0.0222(3) Uani 1 1 d . . . . .
H24 H 0.6306 0.4461 0.2406 0.027 Uiso 1 1 calc R . . . .
C25 C 0.51985(16) 0.53214(11) 0.25744(10) 0.0254(3) Uani 1 1 d . . . . .
H25 H 0.5252 0.5231 0.3150 0.030 Uiso 1 1 calc R . . . .
C26 C 0.44954(16) 0.59107(11) 0.22043(10) 0.0233(3) Uani 1 1 d . . . . .
H26 H 0.4064 0.6226 0.2507 0.028 Uiso 1 1 calc R . . . .
C27 C 0.44617(14) 0.60108(10) 0.13631(9) 0.0178(3) Uani 1 1 d . . . . .
C28 C 0.86694(17) 0.60586(13) 0.20859(12) 0.0367(4) Uani 1 1 d . . . . .
H28A H 0.8166 0.6509 0.1944 0.055 Uiso 1 1 calc GR . . . .
H28B H 0.9604 0.6375 0.2249 0.055 Uiso 1 1 calc GR . . . .
H28C H 0.8557 0.5829 0.2595 0.055 Uiso 1 1 calc GR . . . .
C29 C 0.89822(16) 0.41680(12) 0.13691(12) 0.0300(4) Uani 1 1 d . . . . .
H29A H 0.8801 0.3916 0.1849 0.045 Uiso 1 1 calc GR . . . .
H29B H 0.9928 0.4482 0.1579 0.045 Uiso 1 1 calc GR . . . .
H29C H 0.8702 0.3647 0.0832 0.045 Uiso 1 1 calc GR . . . .
C30 C 0.84098(17) 0.54948(13) 0.01560(12) 0.0326(4) Uani 1 1 d . . . . .
H30A H 0.8270 0.4960 -0.0334 0.049 Uiso 1 1 calc GR . . . .
H30B H 0.9324 0.5897 0.0394 0.049 Uiso 1 1 calc GR . . . .
H30C H 0.7817 0.5867 -0.0077 0.049 Uiso 1 1 calc GR . . . .
C31 C 0.35489(17) 0.81828(11) 0.01094(11) 0.0272(3) Uani 1 1 d . . . . .
H31A H 0.3411 0.8799 0.0269 0.041 Uiso 1 1 calc GR . . . .
H31B H 0.2804 0.7783 -0.0441 0.041 Uiso 1 1 calc GR . . . .
H31C H 0.4362 0.8275 0.0004 0.041 Uiso 1 1 calc GR . . . .
C32 C 0.51056(17) 0.83381(12) 0.20903(11) 0.0303(4) Uani 1 1 d . . . . .
H32A H 0.5156 0.8034 0.2589 0.045 Uiso 1 1 calc GR . . . .
H32B H 0.4996 0.8965 0.2247 0.045 Uiso 1 1 calc GR . . . .
H32C H 0.5917 0.8406 0.1985 0.045 Uiso 1 1 calc GR . . . .
C33 C 0.21551(18) 0.73989(13) 0.12756(13) 0.0351(4) Uani 1 1 d . . . . .
H33A H 0.1397 0.7027 0.0720 0.053 Uiso 1 1 calc GR . . . .
H33B H 0.2034 0.8011 0.1478 0.053 Uiso 1 1 calc GR . . . .
H33C H 0.2230 0.7053 0.1748 0.053 Uiso 1 1 calc GR . . . .
B3 B 0.54519(16) 0.39249(11) -0.01216(10) 0.0160(3) Uani 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
Cl1 B1 1.8726(16) . ?
Cl2 B2 1.8566(16) . ?
Si1 N2 1.7541(12) . ?
Si1 C6 1.8550(17) . ?
Si1 C7 1.8589(16) . ?
Si1 C8 1.8564(16) . ?
Si2 N3 1.7672(12) . ?
Si2 C9 1.8664(15) . ?
Si2 C10 1.8650(15) . ?
Si2 C11 1.8643(15) . ?
Si3 N5 1.7682(12) . ?
Si3 C20 1.8692(15) . ?
Si3 C21 1.8634(17) . ?
Si3 C22 1.8657(17) . ?
Si4 N6 1.7471(12) . ?
Si4 C17 1.8575(16) . ?
Si4 C18 1.8598(16) . ?
Si4 C19 1.8609(15) . ?
N1 C1 1.3577(18) . ?
N1 C5 1.3451(18) . ?
N1 B1 1.6465(19) . ?
N2 C1 1.3840(18) . ?
N2 B1 1.5546(19) . ?
N3 C5 1.4086(18) . ?
N3 B2 1.4831(19) . ?
N4 C12 1.3588(18) . ?
N4 C16 1.3440(18) . ?
N4 B2 1.6554(19) . ?
N5 C16 1.4051(18) . ?
N5 B1 1.4743(19) . ?
N6 C12 1.3787(18) . ?
N6 B2 1.5611(19) . ?
C1 C2 1.386(2) . ?
C1 B1 2.070(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.3907(19) . ?
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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
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 C13 1.390(2) . ?
C12 B2 2.078(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.3914(19) . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Cl3 B3 1.8693(16) . ?
Si5 N8 1.7661(12) . ?
Si5 C28 1.8621(17) . ?
Si5 C29 1.8606(16) . ?
Si5 C30 1.8654(17) . ?
Si6 N9 1.7511(12) . ?
Si6 C31 1.8548(16) . ?
Si6 C32 1.8556(16) . ?
Si6 C33 1.8597(17) . ?
N7 C23 1.3440(18) . ?
N7 C27 1.3562(18) . ?
N7 B3 1.6515(18) 2_665 ?
N8 C23 1.4033(18) . ?
N8 B3 1.4788(19) . ?
N9 C27 1.3798(18) . ?
N9 B3 1.5569(19) 2_665 ?
C23 C24 1.391(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(2) . ?
C27 B3 2.072(2) 2_665 ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
B3 N7 1.6515(18) 2_665 ?
B3 N9 1.5569(19) 2_665 ?
B3 C27 2.072(2) 2_665 ?

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 Si1 C6 109.14(7) . . ?
N2 Si1 C7 108.83(7) . . ?
N2 Si1 C8 107.86(7) . . ?
C6 Si1 C7 109.08(8) . . ?
C6 Si1 C8 110.19(9) . . ?
C8 Si1 C7 111.69(8) . . ?
N3 Si2 C9 111.12(6) . . ?
N3 Si2 C10 112.19(6) . . ?
N3 Si2 C11 107.80(6) . . ?
C10 Si2 C9 108.43(7) . . ?
C11 Si2 C9 109.24(7) . . ?
C11 Si2 C10 107.99(7) . . ?
N5 Si3 C20 112.06(6) . . ?
N5 Si3 C21 110.70(7) . . ?
N5 Si3 C22 106.69(7) . . ?
C21 Si3 C20 108.62(7) . . ?
C21 Si3 C22 109.41(8) . . ?
C22 Si3 C20 109.33(8) . . ?
N6 Si4 C17 107.91(7) . . ?
N6 Si4 C18 107.91(7) . . ?
N6 Si4 C19 109.80(7) . . ?
C17 Si4 C18 111.43(8) . . ?
C17 Si4 C19 110.35(8) . . ?
C18 Si4 C19 109.40(8) . . ?
C1 N1 B1 86.55(10) . . ?
C5 N1 C1 124.08(12) . . ?
C5 N1 B1 149.33(12) . . ?
C1 N2 Si1 126.47(10) . . ?
C1 N2 B1 89.37(10) . . ?
B1 N2 Si1 132.35(9) . . ?
C5 N3 Si2 117.15(9) . . ?
C5 N3 B2 114.77(11) . . ?
B2 N3 Si2 124.15(10) . . ?
C12 N4 B2 86.60(10) . . ?
C16 N4 C12 123.77(12) . . ?
C16 N4 B2 149.61(12) . . ?
C16 N5 Si3 117.93(9) . . ?
C16 N5 B1 115.13(11) . . ?
B1 N5 Si3 122.79(10) . . ?
C12 N6 Si4 125.21(10) . . ?
C12 N6 B2 89.76(10) . . ?
B2 N6 Si4 135.70(10) . . ?
N1 C1 N2 101.23(11) . . ?
N1 C1 C2 121.09(13) . . ?
N1 C1 B1 52.56(8) . . ?
N2 C1 C2 137.66(13) . . ?
N2 C1 B1 48.67(8) . . ?
C2 C1 B1 173.45(12) . . ?
C1 C2 H2 122.2 . . ?
C1 C2 C3 115.62(13) . . ?
C3 C2 H2 122.2 . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.65(13) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.50(13) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 N3 117.97(12) . . ?
N1 C5 C4 117.05(12) . . ?
C4 C5 N3 124.98(12) . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 N6 101.35(11) . . ?
N4 C12 C13 121.10(13) . . ?
N4 C12 B2 52.66(8) . . ?
N6 C12 C13 137.54(14) . . ?
N6 C12 B2 48.69(8) . . ?
C13 C12 B2 173.65(13) . . ?
C12 C13 H13 122.2 . . ?
C14 C13 C12 115.67(13) . . ?
C14 C13 H13 122.2 . . ?
C13 C14 H14 118.7 . . ?
C13 C14 C15 122.66(13) . . ?
C15 C14 H14 118.7 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.38(13) . . ?
C16 C15 H15 120.3 . . ?
N4 C16 N5 118.00(12) . . ?
N4 C16 C15 117.41(13) . . ?
C15 C16 N5 124.59(13) . . ?
Si4 C17 H17A 109.5 . . ?
Si4 C17 H17B 109.5 . . ?
Si4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C18 H18A 109.5 . . ?
Si4 C18 H18B 109.5 . . ?
Si4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Cl1 B1 C1 119.45(9) . . ?
N1 B1 Cl1 108.63(9) . . ?
N1 B1 C1 40.90(7) . . ?
N2 B1 Cl1 114.29(10) . . ?
N2 B1 N1 82.85(9) . . ?
N2 B1 C1 41.96(7) . . ?
N5 B1 Cl1 113.51(10) . . ?
N5 B1 N1 116.28(12) . . ?
N5 B1 N2 117.54(12) . . ?
N5 B1 C1 126.78(11) . . ?
Cl2 B2 C12 119.11(9) . . ?
N3 B2 Cl2 113.54(10) . . ?
N3 B2 N4 115.98(11) . . ?
N3 B2 N6 118.30(12) . . ?
N3 B2 C12 127.10(11) . . ?
N4 B2 Cl2 109.14(9) . . ?
N4 B2 C12 40.74(7) . . ?
N6 B2 Cl2 113.68(10) . . ?
N6 B2 N4 82.29(9) . . ?
N6 B2 C12 41.55(7) . . ?
N8 Si5 C28 107.26(7) . . ?
N8 Si5 C29 111.80(7) . . ?
N8 Si5 C30 111.97(7) . . ?
C28 Si5 C30 108.04(9) . . ?
C29 Si5 C28 109.14(8) . . ?
C29 Si5 C30 108.53(8) . . ?
N9 Si6 C31 108.50(6) . . ?
N9 Si6 C32 108.65(7) . . ?
N9 Si6 C33 109.09(7) . . ?
C31 Si6 C32 109.82(8) . . ?
C31 Si6 C33 111.30(8) . . ?
C32 Si6 C33 109.43(8) . . ?
C23 N7 C27 123.89(12) . . ?
C23 N7 B3 149.55(12) . 2_665 ?
C27 N7 B3 86.50(10) . 2_665 ?
C23 N8 Si5 118.31(9) . . ?
C23 N8 B3 115.29(11) . . ?
B3 N8 Si5 123.24(10) . . ?
C27 N9 Si6 124.06(10) . . ?
C27 N9 B3 89.53(10) . 2_665 ?
B3 N9 Si6 135.90(9) 2_665 . ?
N7 C23 N8 118.31(12) . . ?
N7 C23 C24 116.81(13) . . ?
C24 C23 N8 124.88(13) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.11(14) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.17(13) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 H26 122.1 . . ?
C25 C26 C27 115.74(14) . . ?
C27 C26 H26 122.1 . . ?
N7 C27 N9 101.42(11) . . ?
N7 C27 C26 121.26(13) . . ?
N7 C27 B3 52.71(8) . 2_665 ?
N9 C27 C26 137.32(14) . . ?
N9 C27 B3 48.71(8) . 2_665 ?
C26 C27 B3 173.93(13) . 2_665 ?
Si5 C28 H28A 109.5 . . ?
Si5 C28 H28B 109.5 . . ?
Si5 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si5 C29 H29A 109.5 . . ?
Si5 C29 H29B 109.5 . . ?
Si5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si5 C30 H30A 109.5 . . ?
Si5 C30 H30B 109.5 . . ?
Si5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si6 C31 H31A 109.5 . . ?
Si6 C31 H31B 109.5 . . ?
Si6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si6 C32 H32A 109.5 . . ?
Si6 C32 H32B 109.5 . . ?
Si6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si6 C33 H33A 109.5 . . ?
Si6 C33 H33B 109.5 . . ?
Si6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Cl3 B3 C27 118.45(9) . 2_665 ?
N7 B3 Cl3 108.35(9) 2_665 . ?
N7 B3 C27 40.79(7) 2_665 2_665 ?
N8 B3 Cl3 113.33(10) . . ?
N8 B3 N7 116.80(12) . 2_665 ?
N8 B3 N9 117.81(12) . 2_665 ?
N8 B3 C27 127.96(11) . 2_665 ?
N9 B3 Cl3 114.23(10) 2_665 . ?
N9 B3 N7 82.55(9) 2_665 2_665 ?
N9 B3 C27 41.75(7) 2_665 2_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1813027'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date             2017-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H44 B2 N6 Si4'
_chemical_formula_sum            'C22 H44 B2 N6 Si4'
_chemical_formula_weight         526.61
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.5190(18)
_cell_length_b                   14.118(3)
_cell_length_c                   17.136(6)
_cell_angle_alpha                84.72(3)
_cell_angle_beta                 89.46(3)
_cell_angle_gamma                84.14(3)
_cell_volume                     1562.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1737
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'Blessing 1995'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_recrystallization_method hexane
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.1207
_diffrn_reflns_Laue_measured_fraction_full 0.868
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12117
_diffrn_reflns_point_group_measured_fraction_full 0.868
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.045
_diffrn_ambient_temperature      100.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.868
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
scan:
	Number of images: 133
	           Slice: -69.9000 - -30.0000
	     Image width: 0.3000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 49.8600
	          2theta: 29.8900
scan:
	Number of images: 300
	           Slice: 30.0000 - 120.0000
	     Image width: 0.3000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 49.8600
	          2theta: 29.8900
scan:
	Number of images: 133
	           Slice: -70.0000 - -30.1000
	     Image width: 0.3000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 90.0000
	             XTD: 49.8600
	          2theta: 29.8900
scan:
	Number of images: 300
	           Slice: 30.0000 - 120.0000
	     Image width: 0.3000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 90.0000
	             XTD: 49.8600
	          2theta: 29.8900
scan:
	Number of images: 133
	           Slice: -69.9000 - -30.0000
	     Image width: 0.3000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 180.0000
	             XTD: 49.8600
	          2theta: 29.8900
scan:
	Number of images: 300
	           Slice: 30.0000 - 120.0000
	     Image width: 0.3000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 180.0000
	             XTD: 49.8600
	          2theta: 29.8900
;
_diffrn_measurement_device       
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.149058
_diffrn_orient_matrix_UB_12      -0.037648
_diffrn_orient_matrix_UB_13      0.011951
_diffrn_orient_matrix_UB_21      -0.010692
_diffrn_orient_matrix_UB_22      0.070527
_diffrn_orient_matrix_UB_23      -0.004919
_diffrn_orient_matrix_UB_31      -0.002156
_diffrn_orient_matrix_UB_32      -0.009788
_diffrn_orient_matrix_UB_33      -0.057741
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3046
_reflns_number_total             5321
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0699
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0913P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.2064
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9)
2.b Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C13(H13a,H13b,H13c), C14(H14a,H14b,
 H14c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c), C17(H17a,H17b,H17c), C18(H18a,
 H18b,H18c), C19(H19a,H19b,H19c), C20(H20a,H20b,H20c), C21(H21a,H21b,H21c),
 C22(H22a,H22b,H22c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.19449(16) 1.01491(8) 0.21914(7) 0.0343(3) Uani 1 1 d . . . . .
Si2 Si 0.70856(14) 0.40694(8) 0.26936(6) 0.0273(3) Uani 1 1 d . . . . .
Si3 Si 0.61467(15) 0.80630(8) 0.46076(6) 0.0282(3) Uani 1 1 d . . . . .
Si4 Si 0.54022(15) 0.69430(9) 0.02615(6) 0.0309(3) Uani 1 1 d . . . . .
N1 N 0.2609(4) 0.8988(2) 0.26473(18) 0.0261(7) Uani 1 1 d . . . . .
N2 N 0.4729(4) 0.7974(2) 0.37463(19) 0.0265(7) Uani 1 1 d . . . . .
N3 N 0.5201(4) 0.6548(2) 0.31015(18) 0.0245(7) Uani 1 1 d . . . . .
N4 N 0.5740(4) 0.5195(2) 0.23848(18) 0.0240(7) Uani 1 1 d . . . . .
N5 N 0.4753(4) 0.6405(2) 0.11907(18) 0.0270(8) Uani 1 1 d . . . . .
N6 N 0.3467(4) 0.7746(2) 0.18427(18) 0.0242(7) Uani 1 1 d . . . . .
C1 C 0.2011(5) 0.8188(3) 0.2276(2) 0.0263(9) Uani 1 1 d . . . . .
C2 C 0.0077(5) 0.7868(3) 0.2410(2) 0.0279(9) Uani 1 1 d . . . . .
H2 H -0.0936 0.8209 0.2708 0.033 Uiso 1 1 calc R . . . .
C3 C -0.0319(5) 0.7041(3) 0.2097(2) 0.0294(9) Uani 1 1 d . . . . .
H3 H -0.1631 0.6808 0.2169 0.035 Uiso 1 1 calc R . . . .
C4 C 0.1199(5) 0.6548(3) 0.1676(2) 0.0292(9) Uani 1 1 d . . . . .
H4 H 0.0961 0.5972 0.1461 0.035 Uiso 1 1 calc R . . . .
C5 C 0.3091(5) 0.6928(3) 0.1578(2) 0.0257(9) Uani 1 1 d . . . . .
C6 C 0.4654(5) 0.5689(3) 0.2980(2) 0.0245(9) Uani 1 1 d . . . . .
C7 C 0.3152(5) 0.5254(3) 0.3432(2) 0.0280(9) Uani 1 1 d . . . . .
H7 H 0.2812 0.4634 0.3344 0.034 Uiso 1 1 calc R . . . .
C8 C 0.2179(5) 0.5751(3) 0.4012(2) 0.0277(9) Uani 1 1 d . . . . .
H8 H 0.1192 0.5465 0.4342 0.033 Uiso 1 1 calc R . . . .
C9 C 0.2644(5) 0.6672(3) 0.4112(2) 0.0282(9) Uani 1 1 d . . . . .
H9 H 0.1946 0.7034 0.4493 0.034 Uiso 1 1 calc R . . . .
C10 C 0.4162(5) 0.7047(3) 0.3637(2) 0.0261(9) Uani 1 1 d . . . . .
C11 C 0.0378(6) 1.0055(3) 0.1315(3) 0.0489(13) Uani 1 1 d . . . . .
H11A H 0.1174 0.9657 0.0956 0.073 Uiso 1 1 calc GR . . . .
H11B H 0.0009 1.0694 0.1051 0.073 Uiso 1 1 calc GR . . . .
H11C H -0.0880 0.9763 0.1473 0.073 Uiso 1 1 calc GR . . . .
C12 C 0.4325(6) 1.0698(3) 0.1893(3) 0.0486(13) Uani 1 1 d . . . . .
H12A H 0.5233 1.0678 0.2348 0.073 Uiso 1 1 calc GR . . . .
H12B H 0.3966 1.1364 0.1686 0.073 Uiso 1 1 calc GR . . . .
H12C H 0.5035 1.0343 0.1487 0.073 Uiso 1 1 calc GR . . . .
C13 C 0.0488(8) 1.0890(3) 0.2889(3) 0.0588(14) Uani 1 1 d . . . . .
H13A H -0.0841 1.0641 0.3005 0.088 Uiso 1 1 calc GR . . . .
H13B H 0.0253 1.1552 0.2655 0.088 Uiso 1 1 calc GR . . . .
H13C H 0.1281 1.0869 0.3374 0.088 Uiso 1 1 calc GR . . . .
C14 C 0.7235(6) 0.6831(3) 0.4966(3) 0.0371(11) Uani 1 1 d . . . . .
H14A H 0.6108 0.6433 0.5091 0.056 Uiso 1 1 calc GR . . . .
H14B H 0.8060 0.6855 0.5438 0.056 Uiso 1 1 calc GR . . . .
H14C H 0.8110 0.6557 0.4558 0.056 Uiso 1 1 calc GR . . . .
C15 C 0.4410(6) 0.8575(3) 0.5365(2) 0.0412(11) Uani 1 1 d . . . . .
H15A H 0.3904 0.9236 0.5186 0.062 Uiso 1 1 calc GR . . . .
H15B H 0.5172 0.8565 0.5856 0.062 Uiso 1 1 calc GR . . . .
H15C H 0.3239 0.8195 0.5451 0.062 Uiso 1 1 calc GR . . . .
C16 C 0.8301(5) 0.8814(3) 0.4406(2) 0.0368(10) Uani 1 1 d . . . . .
H16A H 0.9285 0.8507 0.4048 0.055 Uiso 1 1 calc GR . . . .
H16B H 0.8998 0.8885 0.4898 0.055 Uiso 1 1 calc GR . . . .
H16C H 0.7757 0.9445 0.4165 0.055 Uiso 1 1 calc GR . . . .
C17 C 0.7828(6) 0.4080(3) 0.3736(2) 0.0368(10) Uani 1 1 d . . . . .
H17A H 0.8663 0.4610 0.3789 0.055 Uiso 1 1 calc GR . . . .
H17B H 0.8631 0.3474 0.3912 0.055 Uiso 1 1 calc GR . . . .
H17C H 0.6583 0.4162 0.4058 0.055 Uiso 1 1 calc GR . . . .
C18 C 0.9494(5) 0.3848(3) 0.2114(2) 0.0352(10) Uani 1 1 d . . . . .
H18A H 0.9139 0.3723 0.1581 0.053 Uiso 1 1 calc GR . . . .
H18B H 1.0347 0.3293 0.2364 0.053 Uiso 1 1 calc GR . . . .
H18C H 1.0262 0.4411 0.2092 0.053 Uiso 1 1 calc GR . . . .
C19 C 0.5457(5) 0.3080(3) 0.2590(3) 0.0354(10) Uani 1 1 d . . . . .
H19A H 0.4312 0.3122 0.2964 0.053 Uiso 1 1 calc GR . . . .
H19B H 0.6292 0.2465 0.2697 0.053 Uiso 1 1 calc GR . . . .
H19C H 0.4910 0.3132 0.2056 0.053 Uiso 1 1 calc GR . . . .
C20 C 0.7087(6) 0.6058(3) -0.0279(2) 0.0420(11) Uani 1 1 d . . . . .
H20A H 0.8396 0.5891 0.0002 0.063 Uiso 1 1 calc GR . . . .
H20B H 0.7355 0.6342 -0.0809 0.063 Uiso 1 1 calc GR . . . .
H20C H 0.6387 0.5480 -0.0310 0.063 Uiso 1 1 calc GR . . . .
C21 C 0.2945(6) 0.7291(3) -0.0278(2) 0.0422(11) Uani 1 1 d . . . . .
H21A H 0.2240 0.6720 -0.0334 0.063 Uiso 1 1 calc GR . . . .
H21B H 0.3235 0.7597 -0.0798 0.063 Uiso 1 1 calc GR . . . .
H21C H 0.2061 0.7739 0.0013 0.063 Uiso 1 1 calc GR . . . .
C22 C 0.6744(6) 0.8030(3) 0.0360(3) 0.0424(12) Uani 1 1 d . . . . .
H22A H 0.5832 0.8497 0.0623 0.064 Uiso 1 1 calc GR . . . .
H22B H 0.7104 0.8312 -0.0161 0.064 Uiso 1 1 calc GR . . . .
H22C H 0.8003 0.7854 0.0671 0.064 Uiso 1 1 calc GR . . . .
B1 B 0.3947(6) 0.8848(3) 0.3304(3) 0.0308(11) Uani 1 1 d . . . . .
H1 H 0.446(4) 0.961(2) 0.3558(19) 0.013(8) Uiso 1 1 d . . . . .
B2 B 0.5879(6) 0.5580(3) 0.1576(3) 0.0292(11) Uani 1 1 d . . . . .
H2A H 0.705(4) 0.520(2) 0.1178(18) 0.008(8) 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 N1 1.764(3) . ?
Si1 C11 1.847(4) . ?
Si1 C12 1.851(4) . ?
Si1 C13 1.852(5) . ?
Si2 N4 1.773(3) . ?
Si2 C17 1.857(4) . ?
Si2 C18 1.865(4) . ?
Si2 C19 1.861(4) . ?
Si3 N2 1.770(3) . ?
Si3 C14 1.862(4) . ?
Si3 C15 1.862(4) . ?
Si3 C16 1.855(4) . ?
Si4 N5 1.767(3) . ?
Si4 C20 1.881(5) . ?
Si4 C21 1.857(4) . ?
Si4 C22 1.864(4) . ?
N1 C1 1.435(5) . ?
N1 B1 1.417(5) . ?
N2 C10 1.424(5) . ?
N2 B1 1.437(5) . ?
N3 C6 1.333(5) . ?
N3 C10 1.344(5) . ?
N4 C6 1.431(5) . ?
N4 B2 1.447(5) . ?
N5 C5 1.439(5) . ?
N5 B2 1.423(5) . ?
N6 C1 1.338(5) . ?
N6 C5 1.326(5) . ?
C1 C2 1.392(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(4) . ?
C6 C7 1.399(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
B1 H1 1.27(3) . ?
B2 H2A 1.14(3) . ?

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
N1 Si1 C11 108.42(18) . . ?
N1 Si1 C12 109.35(17) . . ?
N1 Si1 C13 109.59(19) . . ?
C11 Si1 C12 109.5(2) . . ?
C11 Si1 C13 110.8(2) . . ?
C12 Si1 C13 109.2(2) . . ?
N4 Si2 C17 108.16(18) . . ?
N4 Si2 C18 111.20(17) . . ?
N4 Si2 C19 111.20(15) . . ?
C17 Si2 C18 107.88(18) . . ?
C17 Si2 C19 109.80(19) . . ?
C19 Si2 C18 108.5(2) . . ?
N2 Si3 C14 107.21(18) . . ?
N2 Si3 C15 109.91(17) . . ?
N2 Si3 C16 111.34(17) . . ?
C14 Si3 C15 109.8(2) . . ?
C16 Si3 C14 108.76(18) . . ?
C16 Si3 C15 109.7(2) . . ?
N5 Si4 C20 109.68(18) . . ?
N5 Si4 C21 106.79(16) . . ?
N5 Si4 C22 110.90(18) . . ?
C21 Si4 C20 109.9(2) . . ?
C21 Si4 C22 109.3(2) . . ?
C22 Si4 C20 110.2(2) . . ?
C1 N1 Si1 118.6(2) . . ?
B1 N1 Si1 120.1(3) . . ?
B1 N1 C1 120.8(3) . . ?
C10 N2 Si3 115.8(2) . . ?
C10 N2 B1 125.6(3) . . ?
B1 N2 Si3 117.6(3) . . ?
C6 N3 C10 118.8(3) . . ?
C6 N4 Si2 116.3(2) . . ?
C6 N4 B2 124.1(3) . . ?
B2 N4 Si2 119.6(3) . . ?
C5 N5 Si4 114.4(2) . . ?
B2 N5 Si4 124.1(3) . . ?
B2 N5 C5 121.2(3) . . ?
C5 N6 C1 117.9(3) . . ?
N6 C1 N1 115.7(3) . . ?
N6 C1 C2 123.2(4) . . ?
C2 C1 N1 120.9(4) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.8(4) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 121.1 . . ?
C3 C4 C5 117.7(4) . . ?
C5 C4 H4 121.1 . . ?
N6 C5 N5 117.4(3) . . ?
N6 C5 C4 123.2(4) . . ?
C4 C5 N5 119.4(3) . . ?
N3 C6 N4 117.3(3) . . ?
N3 C6 C7 122.5(4) . . ?
C7 C6 N4 120.2(3) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 118.1(4) . . ?
C8 C7 H7 121.0 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 121.0 . . ?
C8 C9 C10 118.0(4) . . ?
C10 C9 H9 121.0 . . ?
N3 C10 N2 118.1(3) . . ?
N3 C10 C9 122.5(4) . . ?
C9 C10 N2 119.3(4) . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 B1 N2 129.3(4) . . ?
N1 B1 H1 115.3(14) . . ?
N2 B1 H1 115.3(14) . . ?
N4 B2 H2A 118.2(15) . . ?
N5 B2 N4 128.4(4) . . ?
N5 B2 H2A 113.3(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 N1 C1 N6 97.6(3) . . . . ?
Si1 N1 C1 C2 -86.4(4) . . . . ?
Si1 N1 B1 N2 -178.1(3) . . . . ?
Si2 N4 C6 N3 120.0(3) . . . . ?
Si2 N4 C6 C7 -57.2(4) . . . . ?
Si2 N4 B2 N5 172.1(3) . . . . ?
Si3 N2 C10 N3 -105.1(3) . . . . ?
Si3 N2 C10 C9 71.6(4) . . . . ?
Si3 N2 B1 N1 -172.9(3) . . . . ?
Si4 N5 C5 N6 -70.5(4) . . . . ?
Si4 N5 C5 C4 111.1(3) . . . . ?
Si4 N5 B2 N4 166.8(3) . . . . ?
N1 C1 C2 C3 -173.7(3) . . . . ?
N3 C6 C7 C8 1.6(5) . . . . ?
N4 C6 C7 C8 178.6(3) . . . . ?
N6 C1 C2 C3 1.9(5) . . . . ?
C1 N1 B1 N2 -7.0(6) . . . . ?
C1 N6 C5 N5 -173.0(3) . . . . ?
C1 N6 C5 C4 5.3(5) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C3 C4 C5 N5 175.8(3) . . . . ?
C3 C4 C5 N6 -2.5(5) . . . . ?
C5 N5 B2 N4 -6.6(6) . . . . ?
C5 N6 C1 N1 170.8(3) . . . . ?
C5 N6 C1 C2 -5.0(5) . . . . ?
C6 N3 C10 N2 -178.4(3) . . . . ?
C6 N3 C10 C9 5.0(5) . . . . ?
C6 N4 B2 N5 -11.3(6) . . . . ?
C6 C7 C8 C9 2.5(5) . . . . ?
C7 C8 C9 C10 -2.7(5) . . . . ?
C8 C9 C10 N2 -177.6(3) . . . . ?
C8 C9 C10 N3 -1.1(5) . . . . ?
C10 N2 B1 N1 -5.0(7) . . . . ?
C10 N3 C6 N4 177.6(3) . . . . ?
C10 N3 C6 C7 -5.3(5) . . . . ?
C11 Si1 N1 C1 3.9(3) . . . . ?
C11 Si1 N1 B1 175.2(3) . . . . ?
C12 Si1 N1 C1 -115.4(3) . . . . ?
C12 Si1 N1 B1 55.9(4) . . . . ?
C13 Si1 N1 C1 125.0(3) . . . . ?
C13 Si1 N1 B1 -63.7(4) . . . . ?
C14 Si3 N2 C10 18.4(3) . . . . ?
C14 Si3 N2 B1 -172.5(3) . . . . ?
C15 Si3 N2 C10 -100.9(3) . . . . ?
C15 Si3 N2 B1 68.2(3) . . . . ?
C16 Si3 N2 C10 137.3(3) . . . . ?
C16 Si3 N2 B1 -53.6(3) . . . . ?
C17 Si2 N4 C6 -27.9(3) . . . . ?
C17 Si2 N4 B2 148.9(3) . . . . ?
C18 Si2 N4 C6 -146.2(2) . . . . ?
C18 Si2 N4 B2 30.6(3) . . . . ?
C19 Si2 N4 C6 92.7(3) . . . . ?
C19 Si2 N4 B2 -90.5(3) . . . . ?
C20 Si4 N5 C5 -165.9(2) . . . . ?
C20 Si4 N5 B2 20.4(3) . . . . ?
C21 Si4 N5 C5 -46.8(3) . . . . ?
C21 Si4 N5 B2 139.4(3) . . . . ?
C22 Si4 N5 C5 72.2(3) . . . . ?
C22 Si4 N5 B2 -101.5(3) . . . . ?
B1 N1 C1 N6 -73.6(4) . . . . ?
B1 N1 C1 C2 102.3(4) . . . . ?
B1 N2 C10 N3 86.8(4) . . . . ?
B1 N2 C10 C9 -96.6(4) . . . . ?
B2 N4 C6 N3 -56.6(4) . . . . ?
B2 N4 C6 C7 126.2(4) . . . . ?
B2 N5 C5 N6 103.4(4) . . . . ?
B2 N5 C5 C4 -74.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1813028'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date             2017-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C11 H26 B N3 Si2'
_chemical_formula_sum            'C11 H26 B N3 Si2'
_chemical_formula_weight         267.34
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   7.1703(17)
_cell_length_b                   18.860(4)
_cell_length_c                   12.843(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.818(12)
_cell_angle_gamma                90
_cell_volume                     1716.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3813
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing 1995'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12182
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         3.210
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku CrystalClear-SM Expert 2.0 r15'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Sealed Tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2861
_reflns_number_total             3885
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3885
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1021P)²+0.0713P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1729
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Si01 Si 0.92991(8) 0.78829(3) 0.57808(4) 0.0602(2) Uani 1 1 d . . . . .
Si02 Si 0.45489(8) 0.46122(3) 0.25019(5) 0.0613(2) Uani 1 1 d . . . . .
N003 N 0.64834(19) 0.64647(8) 0.37968(11) 0.0472(3) Uani 1 1 d . . . . .
N004 N 0.7843(3) 0.74266(10) 0.47796(14) 0.0617(5) Uani 1 1 d . . . . .
H004 H 0.683(3) 0.7569(12) 0.4621(18) 0.065(7) Uiso 1 1 d . . . . .
N005 N 0.5018(3) 0.54778(11) 0.29243(16) 0.0623(5) Uani 1 1 d . . . . .
H005 H 0.429(3) 0.5705(12) 0.2823(18) 0.054(7) Uiso 1 1 d . . . . .
C00A C 0.9840(3) 0.57381(11) 0.41951(16) 0.0600(5) Uani 1 1 d . . . . .
H00A H 1.0989 0.5500 0.4302 0.072 Uiso 1 1 calc R . . . .
C00B C 0.9828(4) 0.73200(17) 0.6972(2) 0.0918(8) Uani 1 1 d . . . . .
H00B H 0.8687 0.7232 0.7256 0.138 Uiso 1 1 calc GR . . . .
H00C H 1.0719 0.7559 0.7490 0.138 Uiso 1 1 calc GR . . . .
H00D H 1.0354 0.6877 0.6788 0.138 Uiso 1 1 calc GR . . . .
C00C C 0.6059(4) 0.43511(16) 0.1531(2) 0.0897(8) Uani 1 1 d . . . . .
H00E H 0.5987 0.4705 0.0989 0.135 Uiso 1 1 calc GR . . . .
H00F H 0.5638 0.3904 0.1223 0.135 Uiso 1 1 calc GR . . . .
H00G H 0.7341 0.4308 0.1874 0.135 Uiso 1 1 calc GR . . . .
C00D C 0.2053(4) 0.46410(17) 0.1873(3) 0.1000(10) Uani 1 1 d . . . . .
H00H H 0.1286 0.4810 0.2371 0.150 Uiso 1 1 calc GR . . . .
H00I H 0.1649 0.4174 0.1643 0.150 Uiso 1 1 calc GR . . . .
H00J H 0.1926 0.4954 0.1277 0.150 Uiso 1 1 calc GR . . . .
C00E C 0.7844(4) 0.86530(15) 0.6039(2) 0.0957(9) Uani 1 1 d . . . . .
H00K H 0.7635 0.8950 0.5425 0.143 Uiso 1 1 calc GR . . . .
H00L H 0.8487 0.8918 0.6624 0.143 Uiso 1 1 calc GR . . . .
H00M H 0.6653 0.8490 0.6201 0.143 Uiso 1 1 calc GR . . . .
C00F C 1.1485(4) 0.81768(16) 0.5316(2) 0.0859(7) Uani 1 1 d . . . . .
H00N H 1.2317 0.7779 0.5300 0.129 Uiso 1 1 calc GR . . . .
H00O H 1.2095 0.8532 0.5785 0.129 Uiso 1 1 calc GR . . . .
H00P H 1.1181 0.8372 0.4620 0.129 Uiso 1 1 calc GR . . . .
C00H C 0.4884(5) 0.39994(19) 0.3641(3) 0.1209(13) Uani 1 1 d . . . . .
H00Q H 0.6153 0.4039 0.4004 0.181 Uiso 1 1 calc GR . . . .
H00R H 0.4657 0.3521 0.3396 0.181 Uiso 1 1 calc GR . . . .
H00S H 0.4015 0.4119 0.4112 0.181 Uiso 1 1 calc GR . . . .
C006 C 0.8029(2) 0.67702(10) 0.43871(13) 0.0489(4) Uani 1 1 d . . . . .
C007 C 0.6591(2) 0.57787(10) 0.34636(14) 0.0491(4) Uani 1 1 d . . . . .
C008 C 0.8276(3) 0.54073(10) 0.36685(16) 0.0561(5) Uani 1 1 d . . . . .
H008 H 0.8343 0.4939 0.3451 0.067 Uiso 1 1 calc R . . . .
C009 C 0.9736(3) 0.64097(11) 0.45643(16) 0.0579(5) Uani 1 1 d . . . . .
H009 H 1.0801 0.6627 0.4933 0.069 Uiso 1 1 calc R . . . .
B00G B 0.4588(4) 0.69173(17) 0.3493(3) 0.0699(7) Uani 1 1 d . . . . .
H00T H 0.485(5) 0.738(2) 0.333(3) 0.123(12) Uiso 1 1 d . . . . .
H00U H 0.395(5) 0.700(2) 0.413(3) 0.143(14) Uiso 1 1 d . . . . .
H00V H 0.371(5) 0.671(2) 0.285(3) 0.149(13) 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
Si01 N004 1.7528(18) . ?
Si01 C00B 1.853(3) . ?
Si01 C00E 1.848(3) . ?
Si01 C00F 1.846(2) . ?
Si02 N005 1.737(2) . ?
Si02 C00C 1.840(3) . ?
Si02 C00D 1.848(3) . ?
Si02 C00H 1.851(3) . ?
N003 C006 1.370(2) . ?
N003 C007 1.369(2) . ?
N003 B00G 1.602(3) . ?
N004 H004 0.77(2) . ?
N004 C006 1.351(3) . ?
N005 H005 0.67(2) . ?
N005 C007 1.354(2) . ?
C00A H00A 0.9300 . ?
C00A C008 1.368(3) . ?
C00A C009 1.358(3) . ?
C00B H00B 0.9600 . ?
C00B H00C 0.9600 . ?
C00B H00D 0.9600 . ?
C00C H00E 0.9600 . ?
C00C H00F 0.9600 . ?
C00C H00G 0.9600 . ?
C00D H00H 0.9600 . ?
C00D H00I 0.9600 . ?
C00D H00J 0.9600 . ?
C00E H00K 0.9600 . ?
C00E H00L 0.9600 . ?
C00E H00M 0.9600 . ?
C00F H00N 0.9600 . ?
C00F H00O 0.9600 . ?
C00F H00P 0.9600 . ?
C00H H00Q 0.9600 . ?
C00H H00R 0.9600 . ?
C00H H00S 0.9600 . ?
C006 C009 1.388(2) . ?
C007 C008 1.387(3) . ?
C008 H008 0.9300 . ?
C009 H009 0.9300 . ?
B00G H00T 0.92(4) . ?
B00G H00U 1.00(4) . ?
B00G H00V 1.03(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
N004 Si01 C00B 110.36(11) . . ?
N004 Si01 C00E 103.19(12) . . ?
N004 Si01 C00F 110.48(11) . . ?
C00E Si01 C00B 110.60(15) . . ?
C00F Si01 C00B 111.27(14) . . ?
C00F Si01 C00E 110.66(14) . . ?
N005 Si02 C00C 110.95(12) . . ?
N005 Si02 C00D 103.71(12) . . ?
N005 Si02 C00H 110.17(14) . . ?
C00C Si02 C00D 110.04(14) . . ?
C00C Si02 C00H 110.49(18) . . ?
C00D Si02 C00H 111.31(16) . . ?
C006 N003 B00G 119.66(17) . . ?
C007 N003 C006 119.42(14) . . ?
C007 N003 B00G 120.91(16) . . ?
Si01 N004 H004 116.9(17) . . ?
C006 N004 Si01 129.94(15) . . ?
C006 N004 H004 111.3(17) . . ?
Si02 N005 H005 116(2) . . ?
C007 N005 Si02 131.28(16) . . ?
C007 N005 H005 113(2) . . ?
C008 C00A H00A 119.6 . . ?
C009 C00A H00A 119.6 . . ?
C009 C00A C008 120.88(18) . . ?
Si01 C00B H00B 109.5 . . ?
Si01 C00B H00C 109.5 . . ?
Si01 C00B H00D 109.5 . . ?
H00B C00B H00C 109.5 . . ?
H00B C00B H00D 109.5 . . ?
H00C C00B H00D 109.5 . . ?
Si02 C00C H00E 109.5 . . ?
Si02 C00C H00F 109.5 . . ?
Si02 C00C H00G 109.5 . . ?
H00E C00C H00F 109.5 . . ?
H00E C00C H00G 109.5 . . ?
H00F C00C H00G 109.5 . . ?
Si02 C00D H00H 109.5 . . ?
Si02 C00D H00I 109.5 . . ?
Si02 C00D H00J 109.5 . . ?
H00H C00D H00I 109.5 . . ?
H00H C00D H00J 109.5 . . ?
H00I C00D H00J 109.5 . . ?
Si01 C00E H00K 109.5 . . ?
Si01 C00E H00L 109.5 . . ?
Si01 C00E H00M 109.5 . . ?
H00K C00E H00L 109.5 . . ?
H00K C00E H00M 109.5 . . ?
H00L C00E H00M 109.5 . . ?
Si01 C00F H00N 109.5 . . ?
Si01 C00F H00O 109.5 . . ?
Si01 C00F H00P 109.5 . . ?
H00N C00F H00O 109.5 . . ?
H00N C00F H00P 109.5 . . ?
H00O C00F H00P 109.5 . . ?
Si02 C00H H00Q 109.5 . . ?
Si02 C00H H00R 109.5 . . ?
Si02 C00H H00S 109.5 . . ?
H00Q C00H H00R 109.5 . . ?
H00Q C00H H00S 109.5 . . ?
H00R C00H H00S 109.5 . . ?
N003 C006 C009 120.19(17) . . ?
N004 C006 N003 118.32(16) . . ?
N004 C006 C009 121.50(17) . . ?
N003 C007 C008 120.48(16) . . ?
N005 C007 N003 118.28(16) . . ?
N005 C007 C008 121.24(19) . . ?
C00A C008 C007 119.19(18) . . ?
C00A C008 H008 120.4 . . ?
C007 C008 H008 120.4 . . ?
C00A C009 C006 119.58(17) . . ?
C00A C009 H009 120.2 . . ?
C006 C009 H009 120.2 . . ?
N003 B00G H00T 111(2) . . ?
N003 B00G H00U 111(2) . . ?
N003 B00G H00V 112(2) . . ?
H00T B00G H00U 100(3) . . ?
H00T B00G H00V 108(3) . . ?
H00U B00G H00V 114(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3anti
_database_code_depnum_ccdc_archive 'CCDC 1813029'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date             2017-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H24 Al N3 Si2'
_chemical_formula_sum            'C12 H24 Al N3 Si2'
_chemical_formula_weight         293.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H48 Al1 N6 Si4'
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'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.6602(13)
_cell_length_b                   12.6412(10)
_cell_length_c                   12.9228(15)
_cell_angle_alpha                90
_cell_angle_beta                 116.275(14)
_cell_angle_gamma                90
_cell_volume                     1708.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6342
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      30.4590
_cell_measurement_theta_min      2.3060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.7f (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24025
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.900
_diffrn_reflns_theta_min         1.948
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 119.70   0.30   10.00    --   29.89  54.00 240.00  629
  2  ω    -69.00 119.70   0.30   10.00    --   29.89  54.00   0.00  629
  3  ω    -69.00 119.70   0.30   10.00    --   29.89  54.00 120.00  629
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'XtaLab mini (ROD)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0246107000
_diffrn_orient_matrix_UB_12      -0.0305653000
_diffrn_orient_matrix_UB_13      -0.0513544000
_diffrn_orient_matrix_UB_21      -0.0584082000
_diffrn_orient_matrix_UB_22      0.0283898000
_diffrn_orient_matrix_UB_23      -0.0207602000
_diffrn_orient_matrix_UB_31      0.0242113000
_diffrn_orient_matrix_UB_32      0.0375151000
_diffrn_orient_matrix_UB_33      -0.0261526000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4262
_reflns_number_total             6131
_reflns_odcompleteness_completeness 96.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.83
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         6131
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0814
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1280P)²+1.0104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2115
_refine_ls_wR_factor_ref         0.2436
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C2(H2)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Si2 Si 0.95787(6) 0.60240(6) 0.71340(6) 0.02401(19) Uani 1 1 d . . . . .
Si1 Si 0.43465(6) 0.21418(5) 0.51476(6) 0.02260(18) Uani 1 1 d . . . . .
Al1 Al 0.34090(7) 0.46021(6) 0.48903(6) 0.01983(19) Uani 1 1 d . . . . .
N2 N 0.63294(19) 0.45634(16) 0.62569(17) 0.0198(4) Uani 1 1 d . . . . .
N3 N 0.80061(19) 0.56035(16) 0.65752(17) 0.0221(4) Uani 1 1 d . . . . .
N1 N 0.45250(19) 0.34825(16) 0.55304(17) 0.0217(4) Uani 1 1 d . . . . .
C5 C 0.7526(2) 0.48817(19) 0.7071(2) 0.0216(4) Uani 1 1 d . . . . .
C1 C 0.5661(2) 0.37841(19) 0.6459(2) 0.0212(4) Uani 1 1 d . . . . .
C4 C 0.8060(2) 0.4422(2) 0.8170(2) 0.0241(5) Uani 1 1 d . . . . .
H4 H 0.8861 0.4627 0.8731 0.029 Uiso 1 1 calc R . . . .
C3 C 0.7355(2) 0.3653(2) 0.8392(2) 0.0264(5) Uani 1 1 d . . . . .
H3 H 0.7684 0.3348 0.9121 0.032 Uiso 1 1 calc R . . . .
C2 C 0.6168(2) 0.3323(2) 0.7554(2) 0.0263(5) Uani 1 1 d . . . . .
H2 H 0.5715 0.2800 0.7722 0.032 Uiso 1 1 calc R . . . .
C9 C 0.5966(3) 0.1543(2) 0.5591(3) 0.0338(6) Uani 1 1 d . . . . .
H9A H 0.6462 0.1992 0.5345 0.051 Uiso 1 1 calc GR . . . .
H9B H 0.5875 0.0859 0.5240 0.051 Uiso 1 1 calc GR . . . .
H9C H 0.6391 0.1471 0.6415 0.051 Uiso 1 1 calc GR . . . .
C7 C 0.3505(3) 0.1372(2) 0.5839(3) 0.0326(6) Uani 1 1 d . . . . .
H7A H 0.4073 0.1262 0.6640 0.049 Uiso 1 1 calc GR . . . .
H7B H 0.3243 0.0700 0.5461 0.049 Uiso 1 1 calc GR . . . .
H7C H 0.2766 0.1757 0.5773 0.049 Uiso 1 1 calc GR . . . .
C8 C 0.3429(3) 0.2034(2) 0.3548(2) 0.0298(5) Uani 1 1 d . . . . .
H8A H 0.2550 0.2214 0.3321 0.045 Uiso 1 1 calc GR . . . .
H8B H 0.3481 0.1322 0.3314 0.045 Uiso 1 1 calc GR . . . .
H8C H 0.3783 0.2510 0.3188 0.045 Uiso 1 1 calc GR . . . .
C10 C 1.0047(3) 0.6821(2) 0.8479(3) 0.0351(6) Uani 1 1 d . . . . .
H10A H 0.9405 0.7347 0.8355 0.053 Uiso 1 1 calc GR . . . .
H10B H 1.0852 0.7162 0.8672 0.053 Uiso 1 1 calc GR . . . .
H10C H 1.0123 0.6364 0.9099 0.053 Uiso 1 1 calc GR . . . .
C6 C 0.3164(3) 0.5482(2) 0.6010(2) 0.0313(6) Uani 1 1 d . . . . .
H6A H 0.3982 0.5683 0.6612 0.047 Uiso 1 1 calc GR . . . .
H6B H 0.2696 0.5093 0.6337 0.047 Uiso 1 1 calc GR . . . .
H6C H 0.2693 0.6106 0.5635 0.047 Uiso 1 1 calc GR . . . .
C11 C 0.9683(3) 0.6851(3) 0.5987(3) 0.0357(6) Uani 1 1 d . . . . .
H11A H 0.9427 0.6439 0.5296 0.054 Uiso 1 1 calc GR . . . .
H11B H 1.0548 0.7088 0.6240 0.054 Uiso 1 1 calc GR . . . .
H11C H 0.9128 0.7452 0.5833 0.054 Uiso 1 1 calc GR . . . .
C12 C 1.0685(3) 0.4873(3) 0.7462(3) 0.0388(7) Uani 1 1 d . . . . .
H12A H 1.0559 0.4407 0.7989 0.058 Uiso 1 1 calc GR . . . .
H12B H 1.1553 0.5120 0.7805 0.058 Uiso 1 1 calc GR . . . .
H12C H 1.0512 0.4500 0.6761 0.058 Uiso 1 1 calc GR . . . .


_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
Si2 N3 1.730(2) . ?
Si2 C10 1.869(3) . ?
Si2 C11 1.862(3) . ?
Si2 C12 1.864(3) . ?
Si1 N1 1.752(2) . ?
Si1 C9 1.873(3) . ?
Si1 C7 1.867(3) . ?
Si1 C8 1.865(3) . ?
Al1 N2 1.951(2) 3_666 ?
Al1 N3 1.900(2) 3_666 ?
Al1 N1 1.851(2) . ?
Al1 C5 2.365(3) 3_666 ?
Al1 C6 1.944(3) . ?
N2 Al1 1.950(2) 3_666 ?
N2 C5 1.384(3) . ?
N2 C1 1.352(3) . ?
N3 Al1 1.900(2) 3_666 ?
N3 C5 1.369(3) . ?
N1 C1 1.390(3) . ?
C5 Al1 2.365(3) 3_666 ?
C5 C4 1.399(3) . ?
C1 C2 1.397(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.382(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.392(4) . ?
C2 H2 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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 Si2 C10 111.90(13) . . ?
N3 Si2 C11 105.73(12) . . ?
N3 Si2 C12 110.72(13) . . ?
C11 Si2 C10 110.03(15) . . ?
C11 Si2 C12 109.68(15) . . ?
C12 Si2 C10 108.75(15) . . ?
N1 Si1 C9 109.08(12) . . ?
N1 Si1 C7 113.04(12) . . ?
N1 Si1 C8 108.78(12) . . ?
C7 Si1 C9 108.37(14) . . ?
C8 Si1 C9 108.39(13) . . ?
C8 Si1 C7 109.09(14) . . ?
N2 Al1 C5 35.81(8) 3_666 3_666 ?
N3 Al1 N2 71.06(9) 3_666 3_666 ?
N3 Al1 C5 35.37(8) 3_666 3_666 ?
N3 Al1 C6 118.11(11) 3_666 . ?
N1 Al1 N2 115.95(10) . 3_666 ?
N1 Al1 N3 117.99(10) . 3_666 ?
N1 Al1 C5 126.10(10) . 3_666 ?
N1 Al1 C6 114.25(11) . . ?
C6 Al1 N2 112.34(11) . 3_666 ?
C6 Al1 C5 119.34(11) . 3_666 ?
C5 N2 Al1 88.65(14) . 3_666 ?
C1 N2 Al1 147.01(17) . 3_666 ?
C1 N2 C5 122.6(2) . . ?
Si2 N3 Al1 138.62(13) . 3_666 ?
C5 N3 Si2 125.92(16) . . ?
C5 N3 Al1 91.20(14) . 3_666 ?
Si1 N1 Al1 129.88(11) . . ?
C1 N1 Si1 117.25(16) . . ?
C1 N1 Al1 112.87(16) . . ?
N2 C5 Al1 55.53(12) . 3_666 ?
N2 C5 C4 119.8(2) . . ?
N3 C5 Al1 53.44(12) . 3_666 ?
N3 C5 N2 108.7(2) . . ?
N3 C5 C4 131.4(2) . . ?
C4 C5 Al1 171.46(19) . 3_666 ?
N2 C1 N1 116.3(2) . . ?
N2 C1 C2 118.6(2) . . ?
N1 C1 C2 125.1(2) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 C5 117.6(2) . . ?
C3 C4 H4 121.2 . . ?
C4 C3 H3 119.1 . . ?
C4 C3 C2 121.9(2) . . ?
C2 C3 H3 119.1 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 H2 120.3 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Al1 C6 H6A 109.5 . . ?
Al1 C6 H6B 109.5 . . ?
Al1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.903
_oxdiff_exptl_absorpt_empirical_full_min 0.617
####################################################################### 
# 
# 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_3syn
_database_code_depnum_ccdc_archive 'CCDC 1813030'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date             2017-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H48 Al2 N6 Si4'
_chemical_formula_sum            'C24 H48 Al2 N6 Si4'
_chemical_formula_weight         587.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H48 N6 Al2 Si4'
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'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   17.2486(9)
_cell_length_b                   12.6136(7)
_cell_length_c                   16.1018(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.704(5)
_cell_angle_gamma                90
_cell_volume                     3501.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7696
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      32.1980
_cell_measurement_theta_min      2.0560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.7f (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48197
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.777
_diffrn_reflns_theta_min         2.000
_diffrn_ambient_temperature      100.0)2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 119.70   0.30    5.00    --   29.89  54.00   0.00  629
  2  ω    -69.00 119.70   0.30    5.00    --   29.89  54.00 120.00  629
  3  ω    -69.00 119.70   0.30    5.00    --   29.89  54.00 240.00  629
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'XtaLab mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0080040000
_diffrn_orient_matrix_UB_12      -0.0483612000
_diffrn_orient_matrix_UB_13      -0.0210373000
_diffrn_orient_matrix_UB_21      0.0356381000
_diffrn_orient_matrix_UB_22      -0.0211847000
_diffrn_orient_matrix_UB_23      0.0155614000
_diffrn_orient_matrix_UB_31      -0.0189012000
_diffrn_orient_matrix_UB_32      -0.0194289000
_diffrn_orient_matrix_UB_33      0.0354518000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7504
_reflns_number_total             12480
_reflns_odcompleteness_completeness 96.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.70
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear 2.0 (Rigaku, 2013)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         12480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0715
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0724P)²+3.0383P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1912
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C21(H21), C22(H22), C23(H23)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4B,H4A,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.21917(4) 0.04515(6) 0.54152(5) 0.02880(16) Uani 1 1 d . . . . .
Si2 Si 0.05340(4) 0.32678(7) 0.72368(5) 0.03336(18) Uani 1 1 d . . . . .
Si3 Si 0.45213(4) 0.55780(6) 0.76243(5) 0.03372(18) Uani 1 1 d . . . . .
Si4 Si 0.26399(4) 0.62033(6) 0.47698(5) 0.02895(16) Uani 1 1 d . . . . .
Al1 Al 0.15805(4) 0.30282(6) 0.56240(5) 0.02612(17) Uani 1 1 d . . . . .
Al2 Al 0.27315(4) 0.54773(6) 0.67035(5) 0.02704(17) Uani 1 1 d . . . . .
N1 N 0.22224(12) 0.18260(16) 0.54133(13) 0.0275(4) Uani 1 1 d . . . . .
N2 N 0.14136(11) 0.32553(16) 0.67322(13) 0.0248(4) Uani 1 1 d . . . . .
N3 N 0.25689(11) 0.40788(16) 0.71675(12) 0.0242(4) Uani 1 1 d . . . . .
N4 N 0.36284(12) 0.50576(17) 0.73456(13) 0.0280(4) Uani 1 1 d . . . . .
N5 N 0.28250(12) 0.53164(16) 0.55757(13) 0.0274(4) Uani 1 1 d . . . . .
N6 N 0.26250(12) 0.34966(16) 0.53984(13) 0.0248(4) Uani 1 1 d . . . . .
C1 C 0.07683(17) 0.3375(3) 0.48104(19) 0.0402(7) Uani 1 1 d . . . . .
H1A H 0.0613 0.4099 0.4880 0.060 Uiso 1 1 calc GR . . . .
H1B H 0.0331 0.2918 0.4887 0.060 Uiso 1 1 calc GR . . . .
H1C H 0.0959 0.3278 0.4261 0.060 Uiso 1 1 calc GR . . . .
C2 C 0.21579(18) 0.6672(2) 0.71334(19) 0.0392(6) Uani 1 1 d . . . . .
H2A H 0.1656 0.6706 0.6860 0.059 Uiso 1 1 calc GR . . . .
H2B H 0.2436 0.7316 0.7032 0.059 Uiso 1 1 calc GR . . . .
H2C H 0.2098 0.6585 0.7720 0.059 Uiso 1 1 calc GR . . . .
C3 C 0.24866(17) -0.0094(2) 0.44010(18) 0.0362(6) Uani 1 1 d . . . . .
H3A H 0.2162 0.0197 0.3964 0.054 Uiso 1 1 calc GR . . . .
H3B H 0.2434 -0.0852 0.4406 0.054 Uiso 1 1 calc GR . . . .
H3C H 0.3017 0.0090 0.4309 0.054 Uiso 1 1 calc GR . . . .
C4 C 0.11681(18) 0.0102(2) 0.5610(2) 0.0440(7) Uani 1 1 d . . . . .
H4B H 0.1100 -0.0650 0.5552 0.066 Uiso 1 1 calc GR . . . .
H4A H 0.0833 0.0462 0.5216 0.066 Uiso 1 1 calc GR . . . .
H4C H 0.1042 0.0313 0.6162 0.066 Uiso 1 1 calc GR . . . .
C5 C 0.2839(2) -0.0105(2) 0.62577(19) 0.0431(7) Uani 1 1 d . . . . .
H5A H 0.3360 0.0138 0.6185 0.065 Uiso 1 1 calc GR . . . .
H5B H 0.2827 -0.0865 0.6234 0.065 Uiso 1 1 calc GR . . . .
H5C H 0.2664 0.0128 0.6788 0.065 Uiso 1 1 calc GR . . . .
C6 C -0.01924(19) 0.4027(4) 0.6613(2) 0.0569(10) Uani 1 1 d . . . . .
H6A H 0.0019 0.4705 0.6472 0.085 Uiso 1 1 calc GR . . . .
H6B H -0.0650 0.4126 0.6929 0.085 Uiso 1 1 calc GR . . . .
H6C H -0.0324 0.3643 0.6113 0.085 Uiso 1 1 calc GR . . . .
C7 C 0.0159(2) 0.1889(3) 0.7390(3) 0.0566(9) Uani 1 1 d . . . . .
H7A H 0.0029 0.1579 0.6860 0.085 Uiso 1 1 calc GR . . . .
H7B H -0.0296 0.1914 0.7720 0.085 Uiso 1 1 calc GR . . . .
H7C H 0.0550 0.1469 0.7669 0.085 Uiso 1 1 calc GR . . . .
C8 C 0.06765(18) 0.3925(3) 0.82629(19) 0.0434(7) Uani 1 1 d . . . . .
H8A H 0.1065 0.3551 0.8585 0.065 Uiso 1 1 calc GR . . . .
H8B H 0.0197 0.3920 0.8551 0.065 Uiso 1 1 calc GR . . . .
H8C H 0.0841 0.4644 0.8183 0.065 Uiso 1 1 calc GR . . . .
C9 C 0.20967(14) 0.32277(19) 0.72161(15) 0.0245(5) Uani 1 1 d . . . . .
C10 C 0.23369(15) 0.2375(2) 0.77138(16) 0.0288(5) Uani 1 1 d . . . . .
H10 H 0.2018 0.1787 0.7772 0.035 Uiso 1 1 calc R . . . .
C11 C 0.30562(15) 0.2416(2) 0.81196(16) 0.0294(5) Uani 1 1 d . . . . .
H11 H 0.3212 0.1850 0.8455 0.035 Uiso 1 1 calc R . . . .
C12 C 0.35474(14) 0.3267(2) 0.80417(16) 0.0284(5) Uani 1 1 d . . . . .
H12 H 0.4032 0.3277 0.8310 0.034 Uiso 1 1 calc R . . . .
C13 C 0.32938(14) 0.4117(2) 0.75460(15) 0.0259(5) Uani 1 1 d . . . . .
C14 C 0.47461(18) 0.5447(3) 0.8757(2) 0.0521(9) Uani 1 1 d . . . . .
H14A H 0.4308 0.5679 0.9064 0.078 Uiso 1 1 calc GR . . . .
H14B H 0.5189 0.5876 0.8905 0.078 Uiso 1 1 calc GR . . . .
H14C H 0.4857 0.4719 0.8888 0.078 Uiso 1 1 calc GR . . . .
C15 C 0.53214(17) 0.4961(3) 0.7040(2) 0.0433(7) Uani 1 1 d . . . . .
H15A H 0.5312 0.4206 0.7117 0.065 Uiso 1 1 calc GR . . . .
H15B H 0.5810 0.5237 0.7242 0.065 Uiso 1 1 calc GR . . . .
H15C H 0.5254 0.5121 0.6459 0.065 Uiso 1 1 calc GR . . . .
C16 C 0.4455(2) 0.7005(3) 0.7343(3) 0.0579(10) Uani 1 1 d . . . . .
H16A H 0.4359 0.7073 0.6755 0.087 Uiso 1 1 calc GR . . . .
H16B H 0.4933 0.7353 0.7496 0.087 Uiso 1 1 calc GR . . . .
H16C H 0.4037 0.7327 0.7633 0.087 Uiso 1 1 calc GR . . . .
C17 C 0.34928(18) 0.7078(3) 0.4598(2) 0.0461(8) Uani 1 1 d . . . . .
H17A H 0.3617 0.7464 0.5098 0.069 Uiso 1 1 calc GR . . . .
H17B H 0.3371 0.7567 0.4157 0.069 Uiso 1 1 calc GR . . . .
H17C H 0.3929 0.6652 0.4451 0.069 Uiso 1 1 calc GR . . . .
C18 C 0.24238(19) 0.5450(2) 0.37952(18) 0.0395(6) Uani 1 1 d . . . . .
H18A H 0.2867 0.5032 0.3658 0.059 Uiso 1 1 calc GR . . . .
H18B H 0.2305 0.5938 0.3351 0.059 Uiso 1 1 calc GR . . . .
H18C H 0.1987 0.4993 0.3874 0.059 Uiso 1 1 calc GR . . . .
C19 C 0.17905(16) 0.7038(2) 0.50196(19) 0.0364(6) Uani 1 1 d . . . . .
H19A H 0.1362 0.6591 0.5153 0.055 Uiso 1 1 calc GR . . . .
H19B H 0.1650 0.7471 0.4548 0.055 Uiso 1 1 calc GR . . . .
H19C H 0.1921 0.7484 0.5486 0.055 Uiso 1 1 calc GR . . . .
C20 C 0.31261(15) 0.43157(19) 0.53768(15) 0.0268(5) Uani 1 1 d . . . . .
C21 C 0.38968(15) 0.4116(2) 0.52026(16) 0.0295(5) Uani 1 1 d . . . . .
H21 H 0.4248 0.4671 0.5158 0.035 Uiso 1 1 calc R . . . .
C22 C 0.41359(15) 0.3065(2) 0.50952(17) 0.0309(5) Uani 1 1 d . . . . .
H22 H 0.4652 0.2927 0.4985 0.037 Uiso 1 1 calc R . . . .
C23 C 0.36238(15) 0.2228(2) 0.51487(16) 0.0292(5) Uani 1 1 d . . . . .
H23 H 0.3789 0.1532 0.5080 0.035 Uiso 1 1 calc R . . . .
C24 C 0.28532(15) 0.24584(19) 0.53086(15) 0.0263(5) Uani 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 N1 1.735(2) . ?
Si1 C3 1.857(3) . ?
Si1 C4 1.855(3) . ?
Si1 C5 1.868(3) . ?
Si2 N2 1.742(2) . ?
Si2 C6 1.850(3) . ?
Si2 C7 1.875(3) . ?
Si2 C8 1.858(3) . ?
Si3 N4 1.721(2) . ?
Si3 C14 1.861(3) . ?
Si3 C15 1.864(3) . ?
Si3 C16 1.859(3) . ?
Si4 N5 1.736(2) . ?
Si4 C17 1.866(3) . ?
Si4 C18 1.863(3) . ?
Si4 C19 1.858(3) . ?
Al1 N1 1.914(2) . ?
Al1 N2 1.838(2) . ?
Al1 N6 1.941(2) . ?
Al1 C1 1.939(3) . ?
Al1 C24 2.379(3) . ?
Al2 N3 1.939(2) . ?
Al2 N4 1.910(2) . ?
Al2 N5 1.839(2) . ?
Al2 C2 1.942(3) . ?
Al2 C13 2.376(3) . ?
N1 C24 1.364(3) . ?
N2 C9 1.393(3) . ?
N3 C9 1.351(3) . ?
N3 C13 1.375(3) . ?
N4 C13 1.362(3) . ?
N5 C20 1.405(3) . ?
N6 C20 1.348(3) . ?
N6 C24 1.376(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.396(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.399(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.390(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.401(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.392(3) . ?

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
N1 Si1 C3 111.08(12) . . ?
N1 Si1 C4 105.50(12) . . ?
N1 Si1 C5 111.04(13) . . ?
C3 Si1 C5 109.02(14) . . ?
C4 Si1 C3 110.31(14) . . ?
C4 Si1 C5 109.85(16) . . ?
N2 Si2 C6 109.67(14) . . ?
N2 Si2 C7 111.22(13) . . ?
N2 Si2 C8 108.95(13) . . ?
C6 Si2 C7 108.70(19) . . ?
C6 Si2 C8 108.76(16) . . ?
C8 Si2 C7 109.50(17) . . ?
N4 Si3 C14 112.36(13) . . ?
N4 Si3 C15 112.29(13) . . ?
N4 Si3 C16 104.92(14) . . ?
C14 Si3 C15 108.79(16) . . ?
C16 Si3 C14 109.51(19) . . ?
C16 Si3 C15 108.84(16) . . ?
N5 Si4 C17 111.30(13) . . ?
N5 Si4 C18 109.20(12) . . ?
N5 Si4 C19 109.41(12) . . ?
C18 Si4 C17 108.40(16) . . ?
C19 Si4 C17 109.10(14) . . ?
C19 Si4 C18 109.40(14) . . ?
N1 Al1 N6 70.30(9) . . ?
N1 Al1 C1 117.96(12) . . ?
N1 Al1 C24 34.96(9) . . ?
N2 Al1 N1 113.81(10) . . ?
N2 Al1 N6 107.90(9) . . ?
N2 Al1 C1 119.33(12) . . ?
N2 Al1 C24 115.24(9) . . ?
N6 Al1 C24 35.34(8) . . ?
C1 Al1 N6 117.45(12) . . ?
C1 Al1 C24 125.21(12) . . ?
N3 Al2 C2 119.19(11) . . ?
N3 Al2 C13 35.37(8) . . ?
N4 Al2 N3 70.33(9) . . ?
N4 Al2 C2 115.80(12) . . ?
N4 Al2 C13 34.96(9) . . ?
N5 Al2 N3 107.33(9) . . ?
N5 Al2 N4 114.24(10) . . ?
N5 Al2 C2 119.88(12) . . ?
N5 Al2 C13 115.96(9) . . ?
C2 Al2 C13 124.09(11) . . ?
Si1 N1 Al1 140.69(13) . . ?
C24 N1 Si1 127.55(18) . . ?
C24 N1 Al1 91.51(15) . . ?
Si2 N2 Al1 128.15(12) . . ?
C9 N2 Si2 118.22(17) . . ?
C9 N2 Al1 112.62(16) . . ?
C9 N3 Al2 147.06(17) . . ?
C9 N3 C13 123.0(2) . . ?
C13 N3 Al2 89.92(15) . . ?
Si3 N4 Al2 137.68(13) . . ?
C13 N4 Si3 130.73(18) . . ?
C13 N4 Al2 91.58(15) . . ?
Si4 N5 Al2 130.35(12) . . ?
C20 N5 Si4 118.00(17) . . ?
C20 N5 Al2 111.59(16) . . ?
C20 N6 Al1 146.89(18) . . ?
C20 N6 C24 122.7(2) . . ?
C24 N6 Al1 90.00(15) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Al2 C2 H2A 109.5 . . ?
Al2 C2 H2B 109.5 . . ?
Al2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4B C4 H4A 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 124.9(2) . . ?
N3 C9 N2 116.7(2) . . ?
N3 C9 C10 118.4(2) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(2) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.1(2) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.8(2) . . ?
C13 C12 H12 121.1 . . ?
N3 C13 Al2 54.71(12) . . ?
N3 C13 C12 119.4(2) . . ?
N4 C13 Al2 53.46(13) . . ?
N4 C13 N3 108.2(2) . . ?
N4 C13 C12 132.5(2) . . ?
C12 C13 Al2 173.96(19) . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si4 C17 H17A 109.5 . . ?
Si4 C17 H17B 109.5 . . ?
Si4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C18 H18A 109.5 . . ?
Si4 C18 H18B 109.5 . . ?
Si4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 N5 116.2(2) . . ?
N6 C20 C21 119.0(2) . . ?
C21 C20 N5 124.8(2) . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.9(2) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.7(2) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 121.1 . . ?
C22 C23 C24 117.9(2) . . ?
C24 C23 H23 121.1 . . ?
N1 C24 Al1 53.53(12) . . ?
N1 C24 N6 108.2(2) . . ?
N1 C24 C23 132.1(2) . . ?
N6 C24 Al1 54.66(12) . . ?
N6 C24 C23 119.7(2) . . ?
C23 C24 Al1 174.14(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.896
_oxdiff_exptl_absorpt_empirical_full_min 0.730
