# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_bo4474
_database_code_depnum_ccdc_archive 'CCDC 1543892'
_audit_update_record             
;
2017-04-13 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;
_audit_creation_date             2017-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H31 Al N2'
_chemical_formula_sum            'C24 H31 Al N2'
_chemical_formula_weight         374.49
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.0719(14)
_cell_length_b                   11.897(2)
_cell_length_c                   15.148(3)
_cell_angle_alpha                76.92(3)
_cell_angle_beta                 86.12(3)
_cell_angle_gamma                85.20(3)
_cell_volume                     1235.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15490
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.507
_cell_measurement_theta_min      1.983
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15469
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.507
_diffrn_reflns_theta_min         1.983
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4851
_reflns_number_total             7995
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         7995
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      0.951
_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)+(0.0665P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1336
_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:
 C3(H3), C10(H10), C12(H12), C20(H20)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_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
Al1 Al 0.59340(6) 0.41146(3) 0.26540(3) 0.02829(11) Uani 1 1 d . . . . .
N1 N 0.58186(14) 0.53403(8) 0.15989(7) 0.0260(2) Uani 1 1 d . . . . .
N2 N 0.42529(14) 0.49222(9) 0.33735(7) 0.0274(2) Uani 1 1 d . . . . .
C1 C 0.7889(2) 0.42719(12) 0.06215(10) 0.0379(3) Uani 1 1 d . . . . .
H1A H 0.9026 0.4170 0.0951 0.057 Uiso 1 1 calc GR . . . .
H1B H 0.8219 0.4374 -0.0016 0.057 Uiso 1 1 calc GR . . . .
H1C H 0.7172 0.3602 0.0821 0.057 Uiso 1 1 calc GR . . . .
C2 C 0.67235(17) 0.53120(11) 0.07888(9) 0.0278(3) Uani 1 1 d . . . . .
C3 C 0.64045(18) 0.63778(11) 0.01816(9) 0.0290(3) Uani 1 1 d . . . . .
H3 H 0.6870 0.6565 -0.0419 0.035 Uiso 1 1 calc R . . . .
C4 C 0.52808(17) 0.71049(11) 0.06250(8) 0.0266(3) Uani 1 1 d . . . . .
C5 C 0.4714(2) 0.83407(12) 0.01868(10) 0.0381(3) Uani 1 1 d . . . . .
H5A H 0.5187 0.8844 0.0521 0.057 Uiso 1 1 calc GR . . . .
H5B H 0.3354 0.8451 0.0185 0.057 Uiso 1 1 calc GR . . . .
H5C H 0.5239 0.8516 -0.0426 0.057 Uiso 1 1 calc GR . . . .
C6 C 0.48818(16) 0.64428(10) 0.15275(8) 0.0238(2) Uani 1 1 d . . . . .
C7 C 0.37426(16) 0.67580(10) 0.22429(8) 0.0230(2) Uani 1 1 d . . . . .
C8 C 0.27485(17) 0.79392(10) 0.20426(8) 0.0243(2) Uani 1 1 d . . . . .
C9 C 0.09888(17) 0.81032(11) 0.16469(9) 0.0278(3) Uani 1 1 d . . . . .
C10 C 0.01304(19) 0.92178(12) 0.14132(10) 0.0339(3) Uani 1 1 d . . . . .
H10 H -0.1028 0.9331 0.1139 0.041 Uiso 1 1 calc R . . . .
C11 C 0.0946(2) 1.01664(11) 0.15765(10) 0.0366(3) Uani 1 1 d . . . . .
C12 C 0.26738(19) 0.99775(11) 0.19916(9) 0.0334(3) Uani 1 1 d . . . . .
H12 H 0.3230 1.0603 0.2115 0.040 Uiso 1 1 calc R . . . .
C13 C 0.35960(17) 0.88790(10) 0.22284(9) 0.0275(3) Uani 1 1 d . . . . .
C14 C 0.00234(19) 0.70952(13) 0.14736(11) 0.0388(3) Uani 1 1 d . . . . .
H14A H 0.0774 0.6763 0.1032 0.058 Uiso 1 1 calc GR . . . .
H14B H -0.1211 0.7359 0.1249 0.058 Uiso 1 1 calc GR . . . .
H14C H -0.0108 0.6522 0.2029 0.058 Uiso 1 1 calc GR . . . .
C15 C 0.0007(2) 1.13697(13) 0.13121(13) 0.0553(5) Uani 1 1 d . . . . .
H15A H 0.0306 1.1688 0.0682 0.083 Uiso 1 1 calc GR . . . .
H15B H 0.0460 1.1848 0.1673 0.083 Uiso 1 1 calc GR . . . .
H15C H -0.1345 1.1340 0.1413 0.083 Uiso 1 1 calc GR . . . .
C16 C 0.54626(19) 0.87136(12) 0.26826(10) 0.0378(3) Uani 1 1 d . . . . .
H16A H 0.5242 0.8451 0.3326 0.057 Uiso 1 1 calc GR . . . .
H16B H 0.6051 0.9435 0.2558 0.057 Uiso 1 1 calc GR . . . .
H16C H 0.6283 0.8149 0.2453 0.057 Uiso 1 1 calc GR . . . .
C17 C 0.34122(17) 0.60548(10) 0.31081(8) 0.0255(3) Uani 1 1 d . . . . .
C18 C 0.21962(18) 0.62986(11) 0.38526(9) 0.0301(3) Uani 1 1 d . . . . .
C19 C 0.0980(2) 0.73701(13) 0.39427(10) 0.0424(4) Uani 1 1 d . . . . .
H19A H 0.1755 0.8017 0.3836 0.064 Uiso 1 1 calc GR . . . .
H19B H 0.0392 0.7260 0.4543 0.064 Uiso 1 1 calc GR . . . .
H19C H 0.0015 0.7517 0.3506 0.064 Uiso 1 1 calc GR . . . .
C20 C 0.2341(2) 0.53151(12) 0.45361(9) 0.0344(3) Uani 1 1 d . . . . .
H20 H 0.1719 0.5216 0.5106 0.041 Uiso 1 1 calc R . . . .
C21 C 0.35865(19) 0.44887(11) 0.42266(9) 0.0318(3) Uani 1 1 d . . . . .
C22 C 0.4106(2) 0.32897(12) 0.47269(10) 0.0419(4) Uani 1 1 d . . . . .
H22A H 0.3255 0.2773 0.4588 0.063 Uiso 1 1 calc GR . . . .
H22B H 0.4015 0.3257 0.5367 0.063 Uiso 1 1 calc GR . . . .
H22C H 0.5385 0.3064 0.4549 0.063 Uiso 1 1 calc GR . . . .
C23 C 0.8530(2) 0.38712(13) 0.30924(11) 0.0419(3) Uani 1 1 d . . . . .
H23A H 0.9371 0.3566 0.2665 0.063 Uiso 1 1 calc GR . . . .
H23B H 0.8536 0.3334 0.3670 0.063 Uiso 1 1 calc GR . . . .
H23C H 0.8949 0.4595 0.3155 0.063 Uiso 1 1 calc GR . . . .
C24 C 0.4722(2) 0.27590(12) 0.24730(10) 0.0412(3) Uani 1 1 d . . . . .
H24A H 0.3439 0.2984 0.2302 0.062 Uiso 1 1 calc GR . . . .
H24B H 0.4717 0.2176 0.3027 0.062 Uiso 1 1 calc GR . . . .
H24C H 0.5419 0.2456 0.2002 0.062 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
Al1 N1 1.9055(13) . ?
Al1 N2 1.9058(13) . ?
Al1 C23 1.9710(15) . ?
Al1 C24 1.9681(15) . ?
N1 C2 1.3511(16) . ?
N1 C6 1.4040(16) . ?
N2 C17 1.4085(16) . ?
N2 C21 1.3471(16) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.4890(18) . ?
C2 C3 1.3989(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.3808(18) . ?
C4 C5 1.5029(18) . ?
C4 C6 1.4376(17) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.4068(17) . ?
C7 C8 1.4939(17) . ?
C7 C17 1.4027(17) . ?
C8 C9 1.3976(18) . ?
C8 C13 1.4021(17) . ?
C9 C10 1.3908(18) . ?
C9 C14 1.5089(19) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(2) . ?
C11 C12 1.390(2) . ?
C11 C15 1.506(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.3924(18) . ?
C13 C16 1.5076(19) . ?
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 C18 1.4390(18) . ?
C18 C19 1.504(2) . ?
C18 C20 1.3776(19) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.404(2) . ?
C21 C22 1.4849(19) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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
N1 Al1 N2 94.12(5) . . ?
N1 Al1 C23 110.03(6) . . ?
N1 Al1 C24 111.10(6) . . ?
N2 Al1 C23 111.98(6) . . ?
N2 Al1 C24 109.24(6) . . ?
C24 Al1 C23 117.85(7) . . ?
C2 N1 Al1 125.18(9) . . ?
C2 N1 C6 107.69(11) . . ?
C6 N1 Al1 127.06(9) . . ?
C17 N2 Al1 126.99(8) . . ?
C21 N2 Al1 125.80(9) . . ?
C21 N2 C17 107.17(11) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 122.38(12) . . ?
N1 C2 C3 109.92(12) . . ?
C3 C2 C1 127.69(13) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 C2 108.40(11) . . ?
C4 C3 H3 125.8 . . ?
C3 C4 C5 122.95(12) . . ?
C3 C4 C6 106.22(11) . . ?
C6 C4 C5 130.81(12) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C4 107.76(11) . . ?
N1 C6 C7 122.76(11) . . ?
C7 C6 C4 129.46(11) . . ?
C6 C7 C8 116.31(11) . . ?
C17 C7 C6 126.05(11) . . ?
C17 C7 C8 117.60(11) . . ?
C9 C8 C7 119.35(11) . . ?
C9 C8 C13 120.35(11) . . ?
C13 C8 C7 120.28(11) . . ?
C8 C9 C14 121.04(12) . . ?
C10 C9 C8 118.83(12) . . ?
C10 C9 C14 120.12(12) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.11(13) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C12 117.99(12) . . ?
C10 C11 C15 121.47(14) . . ?
C12 C11 C15 120.54(13) . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 121.91(12) . . ?
C13 C12 H12 119.0 . . ?
C8 C13 C16 121.14(12) . . ?
C12 C13 C8 118.76(12) . . ?
C12 C13 C16 120.10(12) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 108.20(11) . . ?
C7 C17 N2 122.82(11) . . ?
C7 C17 C18 128.97(12) . . ?
C17 C18 C19 130.70(12) . . ?
C20 C18 C17 105.92(12) . . ?
C20 C18 C19 123.37(13) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20 125.8 . . ?
C18 C20 C21 108.47(12) . . ?
C21 C20 H20 125.8 . . ?
N2 C21 C20 110.24(12) . . ?
N2 C21 C22 122.84(13) . . ?
C20 C21 C22 126.91(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Al1 C23 H23A 109.5 . . ?
Al1 C23 H23B 109.5 . . ?
Al1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Al1 C24 H24A 109.5 . . ?
Al1 C24 H24B 109.5 . . ?
Al1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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
Al1 N1 C2 C1 2.24(17) . . . . ?
Al1 N1 C2 C3 -176.94(8) . . . . ?
Al1 N1 C6 C4 176.20(8) . . . . ?
Al1 N1 C6 C7 -5.23(16) . . . . ?
Al1 N2 C17 C7 -0.54(17) . . . . ?
Al1 N2 C17 C18 177.99(8) . . . . ?
Al1 N2 C21 C20 -178.31(9) . . . . ?
Al1 N2 C21 C22 0.26(18) . . . . ?
N1 C2 C3 C4 0.65(14) . . . . ?
N1 C6 C7 C8 -176.46(10) . . . . ?
N1 C6 C7 C17 1.31(19) . . . . ?
N2 C17 C18 C19 179.44(13) . . . . ?
N2 C17 C18 C20 -0.01(14) . . . . ?
C1 C2 C3 C4 -178.47(12) . . . . ?
C2 N1 C6 C4 -0.74(13) . . . . ?
C2 N1 C6 C7 177.83(11) . . . . ?
C2 C3 C4 C5 177.65(12) . . . . ?
C2 C3 C4 C6 -1.08(13) . . . . ?
C3 C4 C6 N1 1.12(13) . . . . ?
C3 C4 C6 C7 -177.32(12) . . . . ?
C4 C6 C7 C8 1.79(18) . . . . ?
C4 C6 C7 C17 179.55(12) . . . . ?
C5 C4 C6 N1 -177.47(13) . . . . ?
C5 C4 C6 C7 4.1(2) . . . . ?
C6 N1 C2 C1 179.25(11) . . . . ?
C6 N1 C2 C3 0.07(14) . . . . ?
C6 C7 C8 C9 85.71(14) . . . . ?
C6 C7 C8 C13 -92.65(14) . . . . ?
C6 C7 C17 N2 1.64(19) . . . . ?
C6 C7 C17 C18 -176.56(12) . . . . ?
C7 C8 C9 C10 -176.16(11) . . . . ?
C7 C8 C9 C14 3.88(18) . . . . ?
C7 C8 C13 C12 176.84(11) . . . . ?
C7 C8 C13 C16 -3.66(18) . . . . ?
C7 C17 C18 C19 -2.1(2) . . . . ?
C7 C17 C18 C20 178.40(13) . . . . ?
C8 C7 C17 N2 179.38(10) . . . . ?
C8 C7 C17 C18 1.18(19) . . . . ?
C8 C9 C10 C11 -1.3(2) . . . . ?
C9 C8 C13 C12 -1.51(18) . . . . ?
C9 C8 C13 C16 177.99(11) . . . . ?
C9 C10 C11 C12 -0.3(2) . . . . ?
C9 C10 C11 C15 179.48(14) . . . . ?
C10 C11 C12 C13 1.0(2) . . . . ?
C11 C12 C13 C8 -0.14(19) . . . . ?
C11 C12 C13 C16 -179.65(12) . . . . ?
C13 C8 C9 C10 2.21(18) . . . . ?
C13 C8 C9 C14 -177.75(12) . . . . ?
C14 C9 C10 C11 178.67(13) . . . . ?
C15 C11 C12 C13 -178.75(14) . . . . ?
C17 N2 C21 C20 -0.75(14) . . . . ?
C17 N2 C21 C22 177.82(12) . . . . ?
C17 C7 C8 C9 -92.24(14) . . . . ?
C17 C7 C8 C13 89.39(14) . . . . ?
C17 C18 C20 C21 -0.44(15) . . . . ?
C18 C20 C21 N2 0.76(16) . . . . ?
C18 C20 C21 C22 -177.74(13) . . . . ?
C19 C18 C20 C21 -179.94(12) . . . . ?
C21 N2 C17 C7 -178.06(11) . . . . ?
C21 N2 C17 C18 0.46(14) . . . . ?

_platon_squeeze_details          ?
# SQUEEZE RESULTS (Version = 280317)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.029 0.000 0.500 218 43 ' '
2 0.166 0.457 0.149 13 0 ' '
3 0.230 0.364 0.658 12 -1 ' '
4 0.769 0.636 0.342 11 -1 ' '
5 0.833 0.543 0.851 13 0 ' '

_platon_squeeze_void_probe_radius 1.20
_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_bo4475
_database_code_depnum_ccdc_archive 'CCDC 1552495'
_audit_update_record             
;
2017-05-26 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;
_audit_creation_date             2017-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H43 Al N2'
_chemical_formula_sum            'C30 H43 Al N2'
_chemical_formula_weight         458.64
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.6985(17)
_cell_length_b                   11.354(2)
_cell_length_c                   28.622(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.73(3)
_cell_angle_gamma                90
_cell_volume                     2817.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10241
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.5074
_cell_measurement_theta_min      1.9306
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            41434
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.501
_diffrn_reflns_theta_min         2.293
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8493
_reflns_number_total             9322
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         9322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.078
_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)+(0.0722P)²+0.6883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1411
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 C7(H7A,H7B,H7C)
2.b Ternary CH refined with riding coordinates:
 C25(H25), C29(H29)
2.c Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C27(H27A,H27B)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C12(H12), C19(H19)
2.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C14(H14A,H14B,H14C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C)
;
_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
Al1 Al 0.42071(3) 0.56336(3) 0.18440(2) 0.02060(8) Uani 1 1 d . . . . .
N1 N 0.25623(10) 0.45174(7) 0.17711(3) 0.02054(16) Uani 1 1 d . . . . .
N2 N 0.52346(10) 0.50179(8) 0.13326(3) 0.02369(17) Uani 1 1 d . . . . .
C1 C 0.23721(14) 0.07397(10) 0.00492(4) 0.0301(2) Uani 1 1 d . . . . .
C2 C 0.16706(13) 0.18410(10) 0.00020(4) 0.0294(2) Uani 1 1 d . . . . .
H2 H 0.0979 0.1993 -0.0266 0.035 Uiso 1 1 calc R . . . .
C3 C 0.19527(12) 0.27249(9) 0.03351(3) 0.02409(19) Uani 1 1 d . . . . .
C4 C 0.29891(12) 0.25038(8) 0.07269(3) 0.02122(18) Uani 1 1 d . . . . .
C5 C 0.36969(12) 0.13969(9) 0.07849(4) 0.02436(19) Uani 1 1 d . . . . .
C6 C 0.33783(14) 0.05349(9) 0.04444(4) 0.0281(2) Uani 1 1 d . . . . .
H6 H 0.3861 -0.0213 0.0483 0.034 Uiso 1 1 calc R . . . .
C7 C 0.20317(18) -0.02049(13) -0.03151(5) 0.0445(3) Uani 1 1 d . . . . .
H7A H 0.0986 -0.0096 -0.0464 0.067 Uiso 1 1 d R . . . .
H7B H 0.2111 -0.0981 -0.0165 0.067 Uiso 1 1 d R . . . .
H7C H 0.2777 -0.0152 -0.0553 0.067 Uiso 1 1 d R . . . .
C8 C 0.11505(14) 0.38967(10) 0.02747(4) 0.0317(2) Uani 1 1 d . . . . .
H8A H 0.0497 0.3900 -0.0021 0.047 Uiso 1 1 calc GR . . . .
H8B H 0.1922 0.4525 0.0270 0.047 Uiso 1 1 calc GR . . . .
H8C H 0.0511 0.4028 0.0536 0.047 Uiso 1 1 calc GR . . . .
C9 C 0.47966(15) 0.11374(11) 0.12076(4) 0.0339(3) Uani 1 1 d . . . . .
H9A H 0.5721 0.1628 0.1198 0.051 Uiso 1 1 calc GR . . . .
H9B H 0.5090 0.0304 0.1206 0.051 Uiso 1 1 calc GR . . . .
H9C H 0.4293 0.1312 0.1494 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.02540(15) 0.19211(11) 0.12759(5) 0.0347(3) Uani 1 1 d . . . . .
H10A H -0.0596 0.1636 0.1450 0.052 Uiso 1 1 calc GR . . . .
H10B H 0.1016 0.1292 0.1254 0.052 Uiso 1 1 calc GR . . . .
H10C H -0.0148 0.2157 0.0960 0.052 Uiso 1 1 calc GR . . . .
C11 C 0.10037(12) 0.29588(9) 0.15259(4) 0.02452(19) Uani 1 1 d . . . . .
C12 C 0.04368(13) 0.34814(10) 0.19120(4) 0.0273(2) Uani 1 1 d . . . . .
H12 H -0.0454 0.3241 0.2058 0.033 Uiso 1 1 calc R . . . .
C13 C 0.14037(12) 0.44306(9) 0.20523(4) 0.02367(19) Uani 1 1 d . . . . .
C14 C 0.12293(14) 0.52561(11) 0.24514(4) 0.0305(2) Uani 1 1 d . . . . .
H14A H 0.1512 0.4850 0.2748 0.046 Uiso 1 1 calc GR . . . .
H14B H 0.0156 0.5522 0.2444 0.046 Uiso 1 1 calc GR . . . .
H14C H 0.1907 0.5938 0.2423 0.046 Uiso 1 1 calc GR . . . .
C15 C 0.23647(11) 0.36162(8) 0.14338(3) 0.02039(17) Uani 1 1 d . . . . .
C16 C 0.33593(11) 0.34632(8) 0.10770(3) 0.02007(17) Uani 1 1 d . . . . .
C17 C 0.46919(12) 0.41342(9) 0.10162(3) 0.02195(18) Uani 1 1 d . . . . .
C18 C 0.57436(13) 0.40539(10) 0.06556(4) 0.0274(2) Uani 1 1 d . . . . .
C19 C 0.68949(14) 0.48671(12) 0.07718(4) 0.0336(2) Uani 1 1 d . . . . .
H19 H 0.7768 0.5012 0.0602 0.040 Uiso 1 1 calc R . . . .
C20 C 0.65522(13) 0.54412(11) 0.11834(4) 0.0302(2) Uani 1 1 d . . . . .
C21 C 0.56910(17) 0.33195(12) 0.02192(4) 0.0378(3) Uani 1 1 d . . . . .
H21A H 0.5668 0.2483 0.0304 0.057 Uiso 1 1 calc GR . . . .
H21B H 0.6608 0.3479 0.0052 0.057 Uiso 1 1 calc GR . . . .
H21C H 0.4762 0.3516 0.0017 0.057 Uiso 1 1 calc GR . . . .
C22 C 0.74701(16) 0.63987(14) 0.14335(5) 0.0446(3) Uani 1 1 d . . . . .
H22A H 0.7220 0.7155 0.1281 0.067 Uiso 1 1 calc GR . . . .
H22B H 0.8573 0.6236 0.1423 0.067 Uiso 1 1 calc GR . . . .
H22C H 0.7218 0.6433 0.1761 0.067 Uiso 1 1 calc GR . . . .
C23 C 0.34037(13) 0.72498(9) 0.17240(4) 0.0259(2) Uani 1 1 d . . . . .
H23A H 0.3187 0.7599 0.2029 0.031 Uiso 1 1 calc R . . . .
H23B H 0.4235 0.7724 0.1600 0.031 Uiso 1 1 calc R . . . .
C24 C 0.2262(3) 0.69693(16) 0.08994(6) 0.0724(7) Uani 1 1 d . . . . .
H24A H 0.3084 0.7448 0.0781 0.109 Uiso 1 1 calc GR . . . .
H24B H 0.1319 0.7051 0.0690 0.109 Uiso 1 1 calc GR . . . .
H24C H 0.2580 0.6141 0.0912 0.109 Uiso 1 1 calc GR . . . .
C25 C 0.19580(14) 0.73857(10) 0.13881(4) 0.0312(2) Uani 1 1 d . . . . .
H25 H 0.1133 0.6876 0.1504 0.037 Uiso 1 1 calc R . . . .
C26 C 0.13592(17) 0.86520(11) 0.13623(5) 0.0380(3) Uani 1 1 d . . . . .
H26A H 0.1152 0.8918 0.1677 0.057 Uiso 1 1 calc GR . . . .
H26B H 0.0405 0.8685 0.1155 0.057 Uiso 1 1 calc GR . . . .
H26C H 0.2136 0.9164 0.1238 0.057 Uiso 1 1 calc GR . . . .
C27 C 0.54807(12) 0.54332(9) 0.24437(4) 0.0253(2) Uani 1 1 d . . . . .
H27A H 0.6050 0.6177 0.2510 0.030 Uiso 1 1 calc R . . . .
H27B H 0.4773 0.5328 0.2694 0.030 Uiso 1 1 calc R . . . .
C28 C 0.58785(17) 0.32272(11) 0.23951(5) 0.0404(3) Uani 1 1 d . . . . .
H28A H 0.5099 0.3109 0.2619 0.061 Uiso 1 1 calc GR . . . .
H28B H 0.6655 0.2602 0.2434 0.061 Uiso 1 1 calc GR . . . .
H28C H 0.5383 0.3204 0.2075 0.061 Uiso 1 1 calc GR . . . .
C29 C 0.66545(13) 0.44209(10) 0.24836(4) 0.0278(2) Uani 1 1 d . . . . .
H29 H 0.7391 0.4542 0.2238 0.033 Uiso 1 1 calc R . . . .
C30 C 0.75863(15) 0.44221(13) 0.29606(5) 0.0380(3) Uani 1 1 d . . . . .
H30A H 0.8073 0.5194 0.3015 0.057 Uiso 1 1 calc GR . . . .
H30B H 0.8384 0.3812 0.2965 0.057 Uiso 1 1 calc GR . . . .
H30C H 0.6898 0.4261 0.3207 0.057 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
Al1 N1 1.9098(9) . ?
Al1 N2 1.9091(10) . ?
Al1 C23 1.9835(11) . ?
Al1 C27 1.9779(12) . ?
N1 C13 1.3443(14) . ?
N1 C15 1.4076(12) . ?
N2 C17 1.4068(13) . ?
N2 C20 1.3445(14) . ?
C1 C2 1.3931(16) . ?
C1 C6 1.3915(16) . ?
C1 C7 1.5081(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.3920(14) . ?
C3 C4 1.4023(14) . ?
C3 C8 1.5057(15) . ?
C4 C5 1.4034(14) . ?
C4 C16 1.4971(13) . ?
C5 C6 1.3928(14) . ?
C5 C9 1.5082(15) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9801 . ?
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 . ?
C10 C11 1.4995(15) . ?
C11 C12 1.3807(15) . ?
C11 C15 1.4420(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.4051(15) . ?
C13 C14 1.4948(15) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.4023(14) . ?
C16 C17 1.4099(14) . ?
C17 C18 1.4375(15) . ?
C18 C19 1.3824(17) . ?
C18 C21 1.4992(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.4000(17) . ?
C20 C22 1.4958(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C25 1.5265(16) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C25 1.520(2) . ?
C25 H25 1.0000 . ?
C25 C26 1.5289(17) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C29 1.5354(15) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.5259(18) . ?
C29 H29 1.0000 . ?
C29 C30 1.5291(16) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 C23 110.18(4) . . ?
N1 Al1 C27 112.30(5) . . ?
N2 Al1 N1 93.85(4) . . ?
N2 Al1 C23 112.74(5) . . ?
N2 Al1 C27 111.04(5) . . ?
C27 Al1 C23 114.89(5) . . ?
C13 N1 Al1 125.11(7) . . ?
C13 N1 C15 107.59(8) . . ?
C15 N1 Al1 127.25(7) . . ?
C17 N2 Al1 126.95(7) . . ?
C20 N2 Al1 125.30(8) . . ?
C20 N2 C17 107.46(9) . . ?
C2 C1 C7 120.78(11) . . ?
C6 C1 C2 118.03(10) . . ?
C6 C1 C7 121.18(11) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 121.98(10) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 118.95(9) . . ?
C2 C3 C8 120.29(9) . . ?
C4 C3 C8 120.75(9) . . ?
C3 C4 C5 120.12(9) . . ?
C3 C4 C16 119.59(9) . . ?
C5 C4 C16 120.28(8) . . ?
C4 C5 C9 120.86(9) . . ?
C6 C5 C4 119.10(9) . . ?
C6 C5 C9 120.04(9) . . ?
C1 C6 C5 121.80(10) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
C12 C11 C10 123.34(10) . . ?
C12 C11 C15 106.06(9) . . ?
C15 C11 C10 130.60(10) . . ?
C11 C12 H12 125.9 . . ?
C11 C12 C13 108.27(10) . . ?
C13 C12 H12 125.9 . . ?
N1 C13 C12 110.22(9) . . ?
N1 C13 C14 122.67(10) . . ?
C12 C13 C14 127.11(10) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C11 107.85(9) . . ?
C16 C15 N1 122.80(9) . . ?
C16 C15 C11 129.34(9) . . ?
C15 C16 C4 117.78(9) . . ?
C15 C16 C17 125.86(9) . . ?
C17 C16 C4 116.37(9) . . ?
N2 C17 C16 122.79(9) . . ?
N2 C17 C18 107.93(9) . . ?
C16 C17 C18 129.25(10) . . ?
C17 C18 C21 130.99(11) . . ?
C19 C18 C17 106.03(10) . . ?
C19 C18 C21 122.93(10) . . ?
C18 C19 H19 125.9 . . ?
C18 C19 C20 108.25(10) . . ?
C20 C19 H19 125.9 . . ?
N2 C20 C19 110.31(10) . . ?
N2 C20 C22 122.90(11) . . ?
C19 C20 C22 126.79(11) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Al1 C23 H23A 107.9 . . ?
Al1 C23 H23B 107.9 . . ?
H23A C23 H23B 107.2 . . ?
C25 C23 Al1 117.57(7) . . ?
C25 C23 H23A 107.9 . . ?
C25 C23 H23B 107.9 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
C23 C25 H25 108.0 . . ?
C23 C25 C26 112.66(10) . . ?
C24 C25 C23 110.56(12) . . ?
C24 C25 H25 108.0 . . ?
C24 C25 C26 109.41(11) . . ?
C26 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Al1 C27 H27A 107.8 . . ?
Al1 C27 H27B 107.8 . . ?
H27A C27 H27B 107.1 . . ?
C29 C27 Al1 118.18(7) . . ?
C29 C27 H27A 107.8 . . ?
C29 C27 H27B 107.8 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
C27 C29 H29 107.8 . . ?
C28 C29 C27 111.72(9) . . ?
C28 C29 H29 107.8 . . ?
C28 C29 C30 110.11(10) . . ?
C30 C29 C27 111.48(10) . . ?
C30 C29 H29 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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
Al1 N1 C13 C12 -177.19(7) . . . . ?
Al1 N1 C13 C14 2.96(14) . . . . ?
Al1 N1 C15 C11 177.34(7) . . . . ?
Al1 N1 C15 C16 -3.74(13) . . . . ?
Al1 N2 C17 C16 -8.75(14) . . . . ?
Al1 N2 C17 C18 172.88(7) . . . . ?
Al1 N2 C20 C19 -173.61(8) . . . . ?
Al1 N2 C20 C22 5.92(17) . . . . ?
Al1 C23 C25 C24 -63.03(14) . . . . ?
Al1 C23 C25 C26 174.20(9) . . . . ?
Al1 C27 C29 C28 -58.71(13) . . . . ?
Al1 C27 C29 C30 177.62(8) . . . . ?
N1 C15 C16 C4 -177.43(8) . . . . ?
N1 C15 C16 C17 2.63(15) . . . . ?
N2 C17 C18 C19 1.31(12) . . . . ?
N2 C17 C18 C21 -176.15(12) . . . . ?
C1 C2 C3 C4 0.81(18) . . . . ?
C1 C2 C3 C8 -179.00(11) . . . . ?
C2 C1 C6 C5 -0.42(19) . . . . ?
C2 C3 C4 C5 -1.51(16) . . . . ?
C2 C3 C4 C16 177.24(10) . . . . ?
C3 C4 C5 C6 1.26(16) . . . . ?
C3 C4 C5 C9 -179.10(11) . . . . ?
C3 C4 C16 C15 85.18(12) . . . . ?
C3 C4 C16 C17 -94.88(12) . . . . ?
C4 C5 C6 C1 -0.28(18) . . . . ?
C4 C16 C17 N2 -176.18(9) . . . . ?
C4 C16 C17 C18 1.81(15) . . . . ?
C5 C4 C16 C15 -96.06(12) . . . . ?
C5 C4 C16 C17 83.88(12) . . . . ?
C6 C1 C2 C3 0.15(19) . . . . ?
C7 C1 C2 C3 179.38(13) . . . . ?
C7 C1 C6 C5 -179.65(13) . . . . ?
C8 C3 C4 C5 178.29(10) . . . . ?
C8 C3 C4 C16 -2.95(16) . . . . ?
C9 C5 C6 C1 -179.93(12) . . . . ?
C10 C11 C12 C13 -179.26(10) . . . . ?
C10 C11 C15 N1 179.46(11) . . . . ?
C10 C11 C15 C16 0.63(19) . . . . ?
C11 C12 C13 N1 -0.48(13) . . . . ?
C11 C12 C13 C14 179.37(11) . . . . ?
C11 C15 C16 C4 1.25(15) . . . . ?
C11 C15 C16 C17 -178.69(10) . . . . ?
C12 C11 C15 N1 -0.08(11) . . . . ?
C12 C11 C15 C16 -178.92(10) . . . . ?
C13 N1 C15 C11 -0.21(11) . . . . ?
C13 N1 C15 C16 178.72(9) . . . . ?
C15 N1 C13 C12 0.42(12) . . . . ?
C15 N1 C13 C14 -179.43(10) . . . . ?
C15 C11 C12 C13 0.33(12) . . . . ?
C15 C16 C17 N2 3.75(15) . . . . ?
C15 C16 C17 C18 -178.25(10) . . . . ?
C16 C4 C5 C6 -177.49(10) . . . . ?
C16 C4 C5 C9 2.16(16) . . . . ?
C16 C17 C18 C19 -176.92(11) . . . . ?
C16 C17 C18 C21 5.6(2) . . . . ?
C17 N2 C20 C19 0.53(13) . . . . ?
C17 N2 C20 C22 -179.93(12) . . . . ?
C17 C18 C19 C20 -0.99(14) . . . . ?
C18 C19 C20 N2 0.31(15) . . . . ?
C18 C19 C20 C22 -179.21(13) . . . . ?
C20 N2 C17 C16 177.23(10) . . . . ?
C20 N2 C17 C18 -1.14(12) . . . . ?
C21 C18 C19 C20 176.73(12) . . . . ?

_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_bo4538
_database_code_depnum_ccdc_archive 'CCDC 1543893'
_audit_update_record             
;
2017-04-13 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;
_audit_creation_date             2017-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H61 N4 Sc Si'
_chemical_formula_sum            'C48 H61 N4 Sc Si'
_chemical_formula_weight         767.05
_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'
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'
Sc Sc 0.2519 0.3716 '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                   15.263(3)
_cell_length_b                   11.695(2)
_cell_length_c                   25.821(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.57(3)
_cell_angle_gamma                90
_cell_volume                     4417.8(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16187
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.4970
_cell_measurement_theta_min      2.2295
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.941
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       chip
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            65886
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.491
_diffrn_reflns_theta_min         2.235
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12156
_reflns_number_total             14652
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         14652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²+0.7951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1564
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C13(H13), C19(H19), C25(H25), C31(H31), C37(H37), C39(H39)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_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
Sc1 Sc 0.22631(2) 0.73992(2) 0.50134(2) 0.02733(8) Uani 1 1 d . . . . .
Si1 Si 0.30198(3) 1.02401(4) 0.46105(2) 0.03619(11) Uani 1 1 d . . . . .
N1 N 0.21579(9) 0.79470(12) 0.58039(5) 0.0303(3) Uani 1 1 d . . . . .
N2 N 0.29464(9) 0.59425(11) 0.54570(5) 0.0305(3) Uani 1 1 d . . . . .
N3 N 0.08275(9) 0.68720(11) 0.47268(5) 0.0295(3) Uani 1 1 d . . . . .
N4 N 0.21742(9) 0.70489(12) 0.41651(5) 0.0305(3) Uani 1 1 d . . . . .
C1 C 0.60051(16) 0.6475(2) 0.85164(8) 0.0642(7) Uani 1 1 d . . . . .
H1A H 0.5677 0.6154 0.8758 0.096 Uiso 1 1 calc GR . . . .
H1B H 0.6243 0.7233 0.8647 0.096 Uiso 1 1 calc GR . . . .
H1C H 0.6514 0.5971 0.8509 0.096 Uiso 1 1 calc GR . . . .
C2 C 0.53605(13) 0.65807(17) 0.79539(7) 0.0435(4) Uani 1 1 d . . . . .
C3 C 0.44950(12) 0.60990(16) 0.78303(7) 0.0396(4) Uani 1 1 d . . . . .
H3 H 0.4313 0.5710 0.8106 0.048 Uiso 1 1 calc R . . . .
C4 C 0.38847(11) 0.61682(14) 0.73147(6) 0.0326(3) Uani 1 1 d . . . . .
C5 C 0.41521(10) 0.67598(13) 0.69118(6) 0.0291(3) Uani 1 1 d . . . . .
C6 C 0.50200(11) 0.72620(15) 0.70274(7) 0.0356(3) Uani 1 1 d . . . . .
C7 C 0.56137(12) 0.71556(17) 0.75481(8) 0.0432(4) Uani 1 1 d . . . . .
H7 H 0.6206 0.7485 0.7627 0.052 Uiso 1 1 calc R . . . .
C8 C 0.29583(12) 0.56072(17) 0.72009(8) 0.0429(4) Uani 1 1 d . . . . .
H8A H 0.2919 0.4975 0.6946 0.064 Uiso 1 1 calc GR . . . .
H8B H 0.2481 0.6170 0.7044 0.064 Uiso 1 1 calc GR . . . .
H8C H 0.2874 0.5312 0.7539 0.064 Uiso 1 1 calc GR . . . .
C9 C 0.53061(14) 0.79024(19) 0.65952(9) 0.0500(5) Uani 1 1 d . . . . .
H9A H 0.5355 0.7367 0.6313 0.075 Uiso 1 1 calc GR . . . .
H9B H 0.5900 0.8267 0.6755 0.075 Uiso 1 1 calc GR . . . .
H9C H 0.4849 0.8489 0.6438 0.075 Uiso 1 1 calc GR . . . .
C10 C 0.34936(10) 0.68657(13) 0.63587(6) 0.0275(3) Uani 1 1 d . . . . .
C11 C 0.28743(10) 0.77817(13) 0.62810(6) 0.0282(3) Uani 1 1 d . . . . .
C12 C 0.28159(11) 0.86667(13) 0.66620(6) 0.0311(3) Uani 1 1 d . . . . .
C13 C 0.20601(11) 0.93117(14) 0.64078(6) 0.0341(3) Uani 1 1 d . . . . .
H13 H 0.1834 0.9951 0.6557 0.041 Uiso 1 1 calc R . . . .
C14 C 0.16826(11) 0.88535(14) 0.58864(6) 0.0328(3) Uani 1 1 d . . . . .
C15 C 0.34398(12) 0.89599(16) 0.72094(7) 0.0387(4) Uani 1 1 d . . . . .
H15A H 0.3510 0.8292 0.7447 0.058 Uiso 1 1 calc GR . . . .
H15B H 0.3178 0.9594 0.7364 0.058 Uiso 1 1 calc GR . . . .
H15C H 0.4039 0.9185 0.7175 0.058 Uiso 1 1 calc GR . . . .
C16 C 0.08656(12) 0.92990(16) 0.54642(7) 0.0410(4) Uani 1 1 d . . . . .
H16A H 0.0951 0.9186 0.5106 0.062 Uiso 1 1 calc GR . . . .
H16B H 0.0792 1.0117 0.5524 0.062 Uiso 1 1 calc GR . . . .
H16C H 0.0318 0.8887 0.5486 0.062 Uiso 1 1 calc GR . . . .
C17 C 0.35336(10) 0.59879(13) 0.59897(6) 0.0292(3) Uani 1 1 d . . . . .
C18 C 0.40649(11) 0.49568(14) 0.60903(6) 0.0334(3) Uani 1 1 d . . . . .
C19 C 0.37652(12) 0.43015(14) 0.56270(7) 0.0362(3) Uani 1 1 d . . . . .
H19 H 0.3984 0.3563 0.5574 0.043 Uiso 1 1 calc R . . . .
C20 C 0.30835(11) 0.49124(14) 0.52498(6) 0.0337(3) Uani 1 1 d . . . . .
C21 C 0.48032(13) 0.45661(16) 0.65796(7) 0.0422(4) Uani 1 1 d . . . . .
H21A H 0.5304 0.5123 0.6663 0.063 Uiso 1 1 calc GR . . . .
H21B H 0.5035 0.3820 0.6506 0.063 Uiso 1 1 calc GR . . . .
H21C H 0.4552 0.4500 0.6888 0.063 Uiso 1 1 calc GR . . . .
C22 C 0.25612(13) 0.45134(15) 0.46982(7) 0.0398(4) Uani 1 1 d . . . . .
H22A H 0.1968 0.4902 0.4586 0.060 Uiso 1 1 calc GR . . . .
H22B H 0.2465 0.3686 0.4705 0.060 Uiso 1 1 calc GR . . . .
H22C H 0.2908 0.4690 0.4442 0.060 Uiso 1 1 calc GR . . . .
C23 C 0.38550(12) 0.6713(2) 0.43346(8) 0.0473(4) Uani 1 1 d . . . . .
H23A H 0.4233 0.7381 0.4316 0.071 Uiso 1 1 calc GR . . . .
H23B H 0.4116 0.6033 0.4213 0.071 Uiso 1 1 calc GR . . . .
H23C H 0.3839 0.6603 0.4708 0.071 Uiso 1 1 calc GR . . . .
C24 C 0.28990(11) 0.69024(15) 0.39755(7) 0.0360(3) Uani 1 1 d . . . . .
C25 C 0.26389(12) 0.69683(16) 0.34089(7) 0.0389(4) Uani 1 1 d . . . . .
H25 H 0.3033 0.6879 0.3186 0.047 Uiso 1 1 calc R . . . .
C26 C 0.17151(12) 0.71848(14) 0.32321(6) 0.0335(3) Uani 1 1 d . . . . .
C27 C 0.14099(10) 0.72206(13) 0.37125(6) 0.0279(3) Uani 1 1 d . . . . .
C28 C 0.05109(10) 0.73381(12) 0.37517(6) 0.0272(3) Uani 1 1 d . . . . .
C29 C 0.02220(10) 0.71845(13) 0.42210(6) 0.0279(3) Uani 1 1 d . . . . .
C30 C -0.06972(11) 0.71426(14) 0.42622(7) 0.0328(3) Uani 1 1 d . . . . .
C31 C -0.06231(12) 0.67663(15) 0.47803(7) 0.0375(3) Uani 1 1 d . . . . .
H31 H -0.1119 0.6643 0.4928 0.045 Uiso 1 1 calc R . . . .
C32 C 0.02961(11) 0.65972(14) 0.50500(6) 0.0337(3) Uani 1 1 d . . . . .
C33 C 0.06529(14) 0.61319(17) 0.56118(7) 0.0440(4) Uani 1 1 d . . . . .
H33A H 0.1276 0.5846 0.5667 0.066 Uiso 1 1 calc GR . . . .
H33B H 0.0259 0.5506 0.5663 0.066 Uiso 1 1 calc GR . . . .
H33C H 0.0657 0.6740 0.5874 0.066 Uiso 1 1 calc GR . . . .
C34 C -0.16048(12) 0.73841(18) 0.38596(9) 0.0463(4) Uani 1 1 d . . . . .
H34A H -0.1572 0.8110 0.3676 0.070 Uiso 1 1 calc GR . . . .
H34B H -0.2078 0.7435 0.4047 0.070 Uiso 1 1 calc GR . . . .
H34C H -0.1756 0.6766 0.3593 0.070 Uiso 1 1 calc GR . . . .
C35 C -0.02167(10) 0.76078(13) 0.32388(6) 0.0295(3) Uani 1 1 d . . . . .
C36 C -0.07186(11) 0.67249(14) 0.29197(6) 0.0351(3) Uani 1 1 d . . . . .
C37 C -0.13888(12) 0.70057(16) 0.24445(7) 0.0417(4) Uani 1 1 d . . . . .
H37 H -0.1725 0.6409 0.2226 0.050 Uiso 1 1 calc R . . . .
C38 C -0.15801(13) 0.81342(17) 0.22802(7) 0.0438(4) Uani 1 1 d . . . . .
C39 C -0.10760(12) 0.89961(15) 0.26039(7) 0.0394(4) Uani 1 1 d . . . . .
H39 H -0.1202 0.9771 0.2498 0.047 Uiso 1 1 calc R . . . .
C40 C -0.03918(11) 0.87535(14) 0.30790(6) 0.0325(3) Uani 1 1 d . . . . .
C41 C 0.01554(13) 0.97134(15) 0.34048(7) 0.0403(4) Uani 1 1 d . . . . .
H41A H 0.0226 0.9583 0.3789 0.060 Uiso 1 1 calc GR . . . .
H41B H -0.0163 1.0440 0.3294 0.060 Uiso 1 1 calc GR . . . .
H41C H 0.0760 0.9743 0.3343 0.060 Uiso 1 1 calc GR . . . .
C42 C -0.05322(13) 0.54877(15) 0.30816(8) 0.0423(4) Uani 1 1 d . . . . .
H42A H 0.0128 0.5349 0.3188 0.063 Uiso 1 1 calc GR . . . .
H42B H -0.0831 0.4994 0.2775 0.063 Uiso 1 1 calc GR . . . .
H42C H -0.0773 0.5317 0.3387 0.063 Uiso 1 1 calc GR . . . .
C43 C -0.23043(16) 0.8438(2) 0.17637(9) 0.0653(7) Uani 1 1 d . . . . .
H43A H -0.2449 0.7763 0.1530 0.098 Uiso 1 1 calc GR . . . .
H43B H -0.2077 0.9049 0.1577 0.098 Uiso 1 1 calc GR . . . .
H43C H -0.2857 0.8699 0.1850 0.098 Uiso 1 1 calc GR . . . .
C44 C 0.11944(14) 0.73500(16) 0.26470(7) 0.0417(4) Uani 1 1 d . . . . .
H44A H 0.0942 0.8126 0.2594 0.062 Uiso 1 1 calc GR . . . .
H44B H 0.0695 0.6793 0.2544 0.062 Uiso 1 1 calc GR . . . .
H44C H 0.1607 0.7238 0.2422 0.062 Uiso 1 1 calc GR . . . .
C45 C 0.31474(12) 0.89613(16) 0.50405(7) 0.0396(4) Uani 1 1 d . . . . .
H45A H 0.3235 0.9272 0.5408 0.048 Uiso 1 1 calc R . . . .
H45B H 0.3749 0.8644 0.5040 0.048 Uiso 1 1 calc R . . . .
C46 C 0.39844(15) 1.12962(19) 0.48475(9) 0.0540(5) Uani 1 1 d . . . . .
H46A H 0.4035 1.1526 0.5220 0.081 Uiso 1 1 calc GR . . . .
H46B H 0.3862 1.1971 0.4613 0.081 Uiso 1 1 calc GR . . . .
H46C H 0.4558 1.0941 0.4833 0.081 Uiso 1 1 calc GR . . . .
C47 C 0.19520(15) 1.10500(19) 0.45952(10) 0.0536(5) Uani 1 1 d . . . . .
H47A H 0.1421 1.0545 0.4469 0.080 Uiso 1 1 calc GR . . . .
H47B H 0.1887 1.1703 0.4349 0.080 Uiso 1 1 calc GR . . . .
H47C H 0.1990 1.1326 0.4959 0.080 Uiso 1 1 calc GR . . . .
C48 C 0.29743(15) 0.98749(18) 0.38959(8) 0.0477(4) Uani 1 1 d . . . . .
H48A H 0.3535 0.9473 0.3892 0.072 Uiso 1 1 calc GR . . . .
H48B H 0.2918 1.0579 0.3683 0.072 Uiso 1 1 calc GR . . . .
H48C H 0.2445 0.9382 0.3740 0.072 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
Sc1 N1 2.1883(14) . ?
Sc1 N2 2.1495(14) . ?
Sc1 N3 2.1919(14) . ?
Sc1 N4 2.1943(14) . ?
Sc1 C45 2.2605(18) . ?
Si1 C45 1.8396(19) . ?
Si1 C46 1.885(2) . ?
Si1 C47 1.876(2) . ?
Si1 C48 1.876(2) . ?
N1 C11 1.408(2) . ?
N1 C14 1.336(2) . ?
N2 C17 1.4122(19) . ?
N2 C20 1.358(2) . ?
N3 C29 1.4158(19) . ?
N3 C32 1.358(2) . ?
N4 C24 1.342(2) . ?
N4 C27 1.411(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.509(2) . ?
C2 C3 1.387(3) . ?
C2 C7 1.389(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(2) . ?
C4 C5 1.403(2) . ?
C4 C8 1.510(2) . ?
C5 C6 1.401(2) . ?
C5 C10 1.499(2) . ?
C6 C7 1.396(2) . ?
C6 C9 1.508(3) . ?
C7 H7 0.9500 . ?
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 C11 1.405(2) . ?
C10 C17 1.414(2) . ?
C11 C12 1.448(2) . ?
C12 C13 1.378(2) . ?
C12 C15 1.501(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.410(2) . ?
C14 C16 1.497(2) . ?
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 C18 1.435(2) . ?
C18 C19 1.384(2) . ?
C18 C21 1.504(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(2) . ?
C20 C22 1.495(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.505(2) . ?
C24 C25 1.405(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(2) . ?
C26 C27 1.445(2) . ?
C26 C44 1.505(2) . ?
C27 C28 1.411(2) . ?
C28 C29 1.414(2) . ?
C28 C35 1.499(2) . ?
C29 C30 1.438(2) . ?
C30 C31 1.382(2) . ?
C30 C34 1.503(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(2) . ?
C32 C33 1.499(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.404(2) . ?
C35 C40 1.405(2) . ?
C36 C37 1.394(2) . ?
C36 C42 1.510(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(3) . ?
C38 C39 1.393(3) . ?
C38 C43 1.512(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(2) . ?
C40 C41 1.505(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sc1 N3 93.73(6) . . ?
N1 Sc1 N4 170.27(5) . . ?
N1 Sc1 C45 86.36(6) . . ?
N2 Sc1 N1 83.61(5) . . ?
N2 Sc1 N3 104.08(5) . . ?
N2 Sc1 N4 105.45(5) . . ?
N2 Sc1 C45 115.43(6) . . ?
N3 Sc1 N4 80.74(6) . . ?
N3 Sc1 C45 140.20(6) . . ?
N4 Sc1 C45 92.76(6) . . ?
C45 Si1 C46 113.48(10) . . ?
C45 Si1 C47 111.40(10) . . ?
C45 Si1 C48 112.11(9) . . ?
C47 Si1 C46 105.63(11) . . ?
C48 Si1 C46 105.96(10) . . ?
C48 Si1 C47 107.82(11) . . ?
C11 N1 Sc1 122.05(10) . . ?
C14 N1 Sc1 124.68(11) . . ?
C14 N1 C11 106.92(13) . . ?
C17 N2 Sc1 124.45(10) . . ?
C20 N2 Sc1 126.79(10) . . ?
C20 N2 C17 106.90(13) . . ?
C29 N3 Sc1 124.45(10) . . ?
C32 N3 Sc1 125.02(11) . . ?
C32 N3 C29 106.30(13) . . ?
C24 N4 Sc1 124.41(11) . . ?
C24 N4 C27 106.80(13) . . ?
C27 N4 Sc1 126.99(10) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 C7 118.34(16) . . ?
C7 C2 C1 121.3(2) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 121.99(17) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 118.72(16) . . ?
C3 C4 C8 119.66(15) . . ?
C5 C4 C8 121.61(14) . . ?
C4 C5 C10 119.30(14) . . ?
C6 C5 C4 120.39(14) . . ?
C6 C5 C10 120.30(14) . . ?
C5 C6 C9 120.41(16) . . ?
C7 C6 C5 118.83(17) . . ?
C7 C6 C9 120.76(17) . . ?
C2 C7 C6 121.71(17) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C5 116.10(13) . . ?
C11 C10 C17 127.90(14) . . ?
C17 C10 C5 115.86(13) . . ?
N1 C11 C12 108.26(13) . . ?
C10 C11 N1 123.55(13) . . ?
C10 C11 C12 128.13(14) . . ?
C11 C12 C15 131.09(14) . . ?
C13 C12 C11 105.85(13) . . ?
C13 C12 C15 122.92(14) . . ?
C12 C13 H13 126.1 . . ?
C12 C13 C14 107.77(14) . . ?
C14 C13 H13 126.1 . . ?
N1 C14 C13 111.18(14) . . ?
N1 C14 C16 122.54(15) . . ?
C13 C14 C16 126.27(15) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C10 123.11(13) . . ?
N2 C17 C18 108.28(13) . . ?
C10 C17 C18 128.24(14) . . ?
C17 C18 C21 131.05(15) . . ?
C19 C18 C17 106.16(14) . . ?
C19 C18 C21 122.79(15) . . ?
C18 C19 H19 125.8 . . ?
C18 C19 C20 108.38(14) . . ?
C20 C19 H19 125.8 . . ?
N2 C20 C19 110.23(14) . . ?
N2 C20 C22 123.50(14) . . ?
C19 C20 C22 126.27(15) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
N4 C24 C23 123.31(15) . . ?
N4 C24 C25 110.81(15) . . ?
C25 C24 C23 125.88(16) . . ?
C24 C25 H25 125.8 . . ?
C26 C25 C24 108.31(15) . . ?
C26 C25 H25 125.8 . . ?
C25 C26 C27 105.75(14) . . ?
C25 C26 C44 123.66(15) . . ?
C27 C26 C44 130.59(16) . . ?
N4 C27 C26 108.31(13) . . ?
N4 C27 C28 123.08(13) . . ?
C28 C27 C26 128.52(14) . . ?
C27 C28 C29 126.61(14) . . ?
C27 C28 C35 116.60(13) . . ?
C29 C28 C35 116.75(13) . . ?
N3 C29 C30 108.49(13) . . ?
C28 C29 N3 122.82(13) . . ?
C28 C29 C30 128.10(14) . . ?
C29 C30 C34 131.98(15) . . ?
C31 C30 C29 105.68(14) . . ?
C31 C30 C34 122.30(15) . . ?
C30 C31 H31 125.6 . . ?
C30 C31 C32 108.80(15) . . ?
C32 C31 H31 125.6 . . ?
N3 C32 C31 110.65(14) . . ?
N3 C32 C33 124.40(16) . . ?
C31 C32 C33 124.90(15) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C28 120.41(14) . . ?
C36 C35 C40 120.18(14) . . ?
C40 C35 C28 119.41(13) . . ?
C35 C36 C42 120.92(15) . . ?
C37 C36 C35 118.93(16) . . ?
C37 C36 C42 120.14(15) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 121.95(16) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C39 118.13(16) . . ?
C37 C38 C43 121.94(18) . . ?
C39 C38 C43 119.93(18) . . ?
C38 C39 H39 119.1 . . ?
C38 C39 C40 121.83(16) . . ?
C40 C39 H39 119.1 . . ?
C35 C40 C41 121.23(14) . . ?
C39 C40 C35 118.97(15) . . ?
C39 C40 C41 119.79(15) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C26 C44 H44A 109.5 . . ?
C26 C44 H44B 109.5 . . ?
C26 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Sc1 C45 H45A 104.0 . . ?
Sc1 C45 H45B 104.0 . . ?
Si1 C45 Sc1 132.76(9) . . ?
Si1 C45 H45A 104.0 . . ?
Si1 C45 H45B 104.0 . . ?
H45A C45 H45B 105.5 . . ?
Si1 C46 H46A 109.5 . . ?
Si1 C46 H46B 109.5 . . ?
Si1 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si1 C47 H47A 109.5 . . ?
Si1 C47 H47B 109.5 . . ?
Si1 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si1 C48 H48A 109.5 . . ?
Si1 C48 H48B 109.5 . . ?
Si1 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

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
Sc1 N1 C11 C10 -30.5(2) . . . . ?
Sc1 N1 C11 C12 152.15(11) . . . . ?
Sc1 N1 C14 C13 -152.03(12) . . . . ?
Sc1 N1 C14 C16 27.3(2) . . . . ?
Sc1 N2 C17 C10 23.5(2) . . . . ?
Sc1 N2 C17 C18 -162.90(11) . . . . ?
Sc1 N2 C20 C19 163.01(12) . . . . ?
Sc1 N2 C20 C22 -17.5(2) . . . . ?
Sc1 N3 C29 C28 33.3(2) . . . . ?
Sc1 N3 C29 C30 -154.83(11) . . . . ?
Sc1 N3 C32 C31 155.09(12) . . . . ?
Sc1 N3 C32 C33 -27.2(2) . . . . ?
Sc1 N4 C24 C23 13.4(2) . . . . ?
Sc1 N4 C24 C25 -165.74(12) . . . . ?
Sc1 N4 C27 C26 164.35(11) . . . . ?
Sc1 N4 C27 C28 -18.8(2) . . . . ?
N1 C11 C12 C13 1.38(18) . . . . ?
N1 C11 C12 C15 -174.31(17) . . . . ?
N2 C17 C18 C19 -2.08(19) . . . . ?
N2 C17 C18 C21 178.45(18) . . . . ?
N3 C29 C30 C31 -2.27(18) . . . . ?
N3 C29 C30 C34 -179.99(18) . . . . ?
N4 C24 C25 C26 1.1(2) . . . . ?
N4 C27 C28 C29 -7.3(2) . . . . ?
N4 C27 C28 C35 175.33(13) . . . . ?
C1 C2 C3 C4 -179.34(18) . . . . ?
C1 C2 C7 C6 -179.67(18) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C2 C3 C4 C8 178.78(17) . . . . ?
C3 C2 C7 C6 0.4(3) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C3 C4 C5 C10 -178.52(15) . . . . ?
C4 C5 C6 C7 0.5(2) . . . . ?
C4 C5 C6 C9 -179.72(16) . . . . ?
C4 C5 C10 C11 85.63(18) . . . . ?
C4 C5 C10 C17 -90.41(18) . . . . ?
C5 C6 C7 C2 -0.9(3) . . . . ?
C5 C10 C11 N1 -174.00(14) . . . . ?
C5 C10 C11 C12 2.8(2) . . . . ?
C5 C10 C17 N2 178.37(14) . . . . ?
C5 C10 C17 C18 6.2(2) . . . . ?
C6 C5 C10 C11 -93.38(18) . . . . ?
C6 C5 C10 C17 90.59(18) . . . . ?
C7 C2 C3 C4 0.6(3) . . . . ?
C8 C4 C5 C6 -179.31(16) . . . . ?
C8 C4 C5 C10 1.7(2) . . . . ?
C9 C6 C7 C2 179.26(18) . . . . ?
C10 C5 C6 C7 179.44(15) . . . . ?
C10 C5 C6 C9 -0.7(2) . . . . ?
C10 C11 C12 C13 -175.84(16) . . . . ?
C10 C11 C12 C15 8.5(3) . . . . ?
C10 C17 C18 C19 171.04(16) . . . . ?
C10 C17 C18 C21 -8.4(3) . . . . ?
C11 N1 C14 C13 0.20(19) . . . . ?
C11 N1 C14 C16 179.57(15) . . . . ?
C11 C10 C17 N2 2.9(3) . . . . ?
C11 C10 C17 C18 -169.32(16) . . . . ?
C11 C12 C13 C14 -1.25(18) . . . . ?
C12 C13 C14 N1 0.7(2) . . . . ?
C12 C13 C14 C16 -178.65(17) . . . . ?
C14 N1 C11 C10 176.40(15) . . . . ?
C14 N1 C11 C12 -0.97(17) . . . . ?
C15 C12 C13 C14 174.89(15) . . . . ?
C17 N2 C20 C19 -1.90(19) . . . . ?
C17 N2 C20 C22 177.54(16) . . . . ?
C17 C10 C11 N1 1.5(3) . . . . ?
C17 C10 C11 C12 178.31(16) . . . . ?
C17 C18 C19 C20 0.9(2) . . . . ?
C18 C19 C20 N2 0.6(2) . . . . ?
C18 C19 C20 C22 -178.81(17) . . . . ?
C20 N2 C17 C10 -171.10(15) . . . . ?
C20 N2 C17 C18 2.46(18) . . . . ?
C21 C18 C19 C20 -179.55(17) . . . . ?
C23 C24 C25 C26 -178.02(18) . . . . ?
C24 N4 C27 C26 -0.74(17) . . . . ?
C24 N4 C27 C28 176.12(15) . . . . ?
C24 C25 C26 C27 -1.45(19) . . . . ?
C24 C25 C26 C44 177.98(16) . . . . ?
C25 C26 C27 N4 1.37(18) . . . . ?
C25 C26 C27 C28 -175.27(16) . . . . ?
C26 C27 C28 C29 168.94(15) . . . . ?
C26 C27 C28 C35 -8.5(2) . . . . ?
C27 N4 C24 C23 178.94(17) . . . . ?
C27 N4 C24 C25 -0.17(19) . . . . ?
C27 C28 C29 N3 -0.6(2) . . . . ?
C27 C28 C29 C30 -170.70(15) . . . . ?
C27 C28 C35 C36 92.87(18) . . . . ?
C27 C28 C35 C40 -87.01(18) . . . . ?
C28 C29 C30 C31 168.99(16) . . . . ?
C28 C29 C30 C34 -8.7(3) . . . . ?
C28 C35 C36 C37 -179.85(16) . . . . ?
C28 C35 C36 C42 -0.6(2) . . . . ?
C28 C35 C40 C39 -179.40(15) . . . . ?
C28 C35 C40 C41 1.7(2) . . . . ?
C29 N3 C32 C31 -2.51(18) . . . . ?
C29 N3 C32 C33 175.24(16) . . . . ?
C29 C28 C35 C36 -84.80(19) . . . . ?
C29 C28 C35 C40 95.32(18) . . . . ?
C29 C30 C31 C32 0.75(19) . . . . ?
C30 C31 C32 N3 1.1(2) . . . . ?
C30 C31 C32 C33 -176.62(16) . . . . ?
C32 N3 C29 C28 -168.89(14) . . . . ?
C32 N3 C29 C30 2.94(17) . . . . ?
C34 C30 C31 C32 178.74(16) . . . . ?
C35 C28 C29 N3 176.84(13) . . . . ?
C35 C28 C29 C30 6.7(2) . . . . ?
C35 C36 C37 C38 -0.6(3) . . . . ?
C36 C35 C40 C39 0.7(2) . . . . ?
C36 C35 C40 C41 -178.14(16) . . . . ?
C36 C37 C38 C39 0.4(3) . . . . ?
C36 C37 C38 C43 179.7(2) . . . . ?
C37 C38 C39 C40 0.4(3) . . . . ?
C38 C39 C40 C35 -1.0(3) . . . . ?
C38 C39 C40 C41 177.92(18) . . . . ?
C40 C35 C36 C37 0.0(2) . . . . ?
C40 C35 C36 C42 179.26(16) . . . . ?
C42 C36 C37 C38 -179.83(18) . . . . ?
C43 C38 C39 C40 -178.97(19) . . . . ?
C44 C26 C27 N4 -178.01(16) . . . . ?
C44 C26 C27 C28 5.4(3) . . . . ?
C46 Si1 C45 Sc1 178.47(13) . . . . ?
C47 Si1 C45 Sc1 59.41(16) . . . . ?
C48 Si1 C45 Sc1 -61.53(16) . . . . ?

_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_bo4592
_database_code_depnum_ccdc_archive 'CCDC 1552494'
_audit_update_record             
;
2017-05-26 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;
_audit_creation_date             2017-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H35 Al N2'
_chemical_formula_sum            'C26 H35 Al N2'
_chemical_formula_weight         402.54
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.8769(16)
_cell_length_b                   28.840(6)
_cell_length_c                   10.921(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.63(3)
_cell_angle_gamma                90
_cell_volume                     2377.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8272
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.5074
_cell_measurement_theta_min      2.1185
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23487
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.506
_diffrn_reflns_theta_min         2.790
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6811
_reflns_number_total             7873
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         7873
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.105
_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)+(0.0703P)²+0.4018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1597
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C12(H12), C20(H20)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C14(H14A,H14B,H14C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_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
Al1 Al 0.52814(6) 0.17950(2) 0.65091(4) 0.02840(11) Uani 1 1 d . . . . .
N1 N 0.63610(15) 0.17101(4) 0.51626(11) 0.0289(2) Uani 1 1 d . . . . .
N2 N 0.34849(15) 0.13414(4) 0.58700(10) 0.0271(2) Uani 1 1 d . . . . .
C1 C 0.1781(3) 0.01305(7) -0.08911(17) 0.0535(5) Uani 1 1 d . . . . .
H1A H 0.2073 0.0302 -0.1578 0.080 Uiso 1 1 calc GR . . . .
H1B H 0.0492 0.0096 -0.1094 0.080 Uiso 1 1 calc GR . . . .
H1C H 0.2335 -0.0177 -0.0807 0.080 Uiso 1 1 calc GR . . . .
C2 C 0.2462(2) 0.03922(5) 0.03498(14) 0.0360(3) Uani 1 1 d . . . . .
C3 C 0.3800(2) 0.02129(5) 0.13577(14) 0.0349(3) Uani 1 1 d . . . . .
H3 H 0.4312 -0.0077 0.1255 0.042 Uiso 1 1 calc R . . . .
C4 C 0.44142(18) 0.04472(4) 0.25166(13) 0.0288(2) Uani 1 1 d . . . . .
C5 C 0.36570(16) 0.08748(4) 0.26613(11) 0.0241(2) Uani 1 1 d . . . . .
C6 C 0.23063(16) 0.10647(4) 0.16536(12) 0.0265(2) Uani 1 1 d . . . . .
C7 C 0.17399(18) 0.08197(5) 0.05140(12) 0.0324(3) Uani 1 1 d . . . . .
H7 H 0.0834 0.0948 -0.0173 0.039 Uiso 1 1 calc R . . . .
C8 C 0.5867(2) 0.02413(6) 0.35903(16) 0.0418(3) Uani 1 1 d . . . . .
H8A H 0.5946 -0.0093 0.3450 0.063 Uiso 1 1 calc GR . . . .
H8B H 0.5603 0.0294 0.4403 0.063 Uiso 1 1 calc GR . . . .
H8C H 0.6998 0.0389 0.3617 0.063 Uiso 1 1 calc GR . . . .
C9 C 0.14778(19) 0.15246(5) 0.17974(15) 0.0357(3) Uani 1 1 d . . . . .
H9A H 0.0926 0.1506 0.2494 0.054 Uiso 1 1 calc GR . . . .
H9B H 0.0575 0.1602 0.0999 0.054 Uiso 1 1 calc GR . . . .
H9C H 0.2393 0.1766 0.1993 0.054 Uiso 1 1 calc GR . . . .
C10 C 0.8678(2) 0.23150(6) 0.59373(16) 0.0440(4) Uani 1 1 d . . . . .
H10A H 0.7995 0.2604 0.5808 0.066 Uiso 1 1 calc GR . . . .
H10B H 0.9846 0.2373 0.5817 0.066 Uiso 1 1 calc GR . . . .
H10C H 0.8823 0.2200 0.6806 0.066 Uiso 1 1 calc GR . . . .
C11 C 0.77177(18) 0.19601(5) 0.49915(14) 0.0323(3) Uani 1 1 d . . . . .
C12 C 0.79958(18) 0.18521(5) 0.38147(14) 0.0329(3) Uani 1 1 d . . . . .
H12 H 0.8888 0.1981 0.3488 0.039 Uiso 1 1 calc R . . . .
C13 C 0.67587(17) 0.15269(5) 0.32092(13) 0.0288(2) Uani 1 1 d . . . . .
C14 C 0.6612(2) 0.13399(6) 0.19027(14) 0.0377(3) Uani 1 1 d . . . . .
H14A H 0.7444 0.1504 0.1539 0.057 Uiso 1 1 calc GR . . . .
H14B H 0.5401 0.1385 0.1351 0.057 Uiso 1 1 calc GR . . . .
H14C H 0.6895 0.1008 0.1963 0.057 Uiso 1 1 calc GR . . . .
C15 C 0.57080(16) 0.14336(4) 0.40641(12) 0.0263(2) Uani 1 1 d . . . . .
C16 C 0.42441(16) 0.11375(4) 0.38953(11) 0.0241(2) Uani 1 1 d . . . . .
C17 C 0.32192(16) 0.10788(4) 0.47466(11) 0.0246(2) Uani 1 1 d . . . . .
C18 C 0.17383(17) 0.07749(4) 0.46489(12) 0.0276(2) Uani 1 1 d . . . . .
C19 C 0.0922(2) 0.04155(5) 0.36650(14) 0.0367(3) Uani 1 1 d . . . . .
H19A H 0.0372 0.0567 0.2844 0.055 Uiso 1 1 calc GR . . . .
H19B H 0.0019 0.0243 0.3936 0.055 Uiso 1 1 calc GR . . . .
H19C H 0.1841 0.0201 0.3571 0.055 Uiso 1 1 calc GR . . . .
C20 C 0.11538(18) 0.08675(5) 0.56984(13) 0.0308(3) Uani 1 1 d . . . . .
H20 H 0.0184 0.0721 0.5896 0.037 Uiso 1 1 calc R . . . .
C21 C 0.22324(19) 0.12130(5) 0.64229(13) 0.0304(3) Uani 1 1 d . . . . .
C22 C 0.2104(2) 0.14194(6) 0.76475(15) 0.0422(3) Uani 1 1 d . . . . .
H22A H 0.2956 0.1267 0.8368 0.063 Uiso 1 1 calc GR . . . .
H22B H 0.0902 0.1375 0.7718 0.063 Uiso 1 1 calc GR . . . .
H22C H 0.2370 0.1752 0.7660 0.063 Uiso 1 1 calc GR . . . .
C23 C 0.6805(2) 0.15847(6) 0.81874(15) 0.0442(4) Uani 1 1 d . . . . .
H23A H 0.8000 0.1721 0.8329 0.053 Uiso 1 1 calc R . . . .
H23B H 0.6312 0.1705 0.8864 0.053 Uiso 1 1 calc R . . . .
C24 C 0.6980(3) 0.10615(8) 0.8318(2) 0.0737(7) Uani 1 1 d . . . . .
H24A H 0.7548 0.0941 0.7693 0.110 Uiso 1 1 calc GR . . . .
H24B H 0.5802 0.0923 0.8163 0.110 Uiso 1 1 calc GR . . . .
H24C H 0.7704 0.0983 0.9183 0.110 Uiso 1 1 calc GR . . . .
C25 C 0.4191(2) 0.24163(5) 0.63245(15) 0.0379(3) Uani 1 1 d . . . . .
H25A H 0.3316 0.2427 0.6819 0.045 Uiso 1 1 calc R . . . .
H25B H 0.5120 0.2649 0.6696 0.045 Uiso 1 1 calc R . . . .
C26 C 0.3266(3) 0.25483(7) 0.49378(18) 0.0592(5) Uani 1 1 d . . . . .
H26A H 0.4143 0.2565 0.4458 0.089 Uiso 1 1 calc GR . . . .
H26B H 0.2690 0.2851 0.4914 0.089 Uiso 1 1 calc GR . . . .
H26C H 0.2374 0.2314 0.4552 0.089 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
Al1 N1 1.9134(13) . ?
Al1 N2 1.9067(12) . ?
Al1 C23 1.9768(17) . ?
Al1 C25 1.9725(15) . ?
N1 C11 1.3458(17) . ?
N1 C15 1.4092(16) . ?
N2 C17 1.4056(15) . ?
N2 C21 1.3475(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.509(2) . ?
C2 C3 1.388(2) . ?
C2 C7 1.391(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.3933(19) . ?
C4 C5 1.3985(17) . ?
C4 C8 1.506(2) . ?
C5 C6 1.4045(17) . ?
C5 C16 1.4990(16) . ?
C6 C7 1.3890(18) . ?
C6 C9 1.5061(19) . ?
C7 H7 0.9500 . ?
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 . ?
C10 C11 1.497(2) . ?
C11 C12 1.399(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.3776(19) . ?
C13 C14 1.4984(19) . ?
C13 C15 1.4393(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.4040(17) . ?
C16 C17 1.4052(17) . ?
C17 C18 1.4384(17) . ?
C18 C19 1.4988(19) . ?
C18 C20 1.3780(19) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.3986(19) . ?
C21 C22 1.4935(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.518(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.529(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 C23 112.83(7) . . ?
N1 Al1 C25 108.31(6) . . ?
N2 Al1 N1 94.44(5) . . ?
N2 Al1 C23 108.59(7) . . ?
N2 Al1 C25 109.27(6) . . ?
C25 Al1 C23 120.29(7) . . ?
C11 N1 Al1 125.69(10) . . ?
C11 N1 C15 107.20(11) . . ?
C15 N1 Al1 126.32(9) . . ?
C17 N2 Al1 126.77(9) . . ?
C21 N2 Al1 125.90(9) . . ?
C21 N2 C17 107.33(11) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 121.33(15) . . ?
C3 C2 C7 118.28(12) . . ?
C7 C2 C1 120.39(15) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.81(13) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 118.81(12) . . ?
C3 C4 C8 120.31(13) . . ?
C5 C4 C8 120.88(12) . . ?
C4 C5 C6 120.48(11) . . ?
C4 C5 C16 121.03(11) . . ?
C6 C5 C16 118.48(11) . . ?
C5 C6 C9 121.03(12) . . ?
C7 C6 C5 118.73(12) . . ?
C7 C6 C9 120.25(12) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 C2 121.89(13) . . ?
C6 C7 H7 119.1 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
N1 C11 C10 122.37(13) . . ?
N1 C11 C12 110.34(12) . . ?
C12 C11 C10 127.23(13) . . ?
C11 C12 H12 125.8 . . ?
C13 C12 C11 108.50(12) . . ?
C13 C12 H12 125.8 . . ?
C12 C13 C14 123.59(13) . . ?
C12 C13 C15 105.96(12) . . ?
C15 C13 C14 130.43(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C13 108.00(11) . . ?
C16 C15 N1 122.81(11) . . ?
C16 C15 C13 129.17(12) . . ?
C15 C16 C5 117.13(11) . . ?
C15 C16 C17 126.31(11) . . ?
C17 C16 C5 116.49(10) . . ?
N2 C17 C18 107.94(11) . . ?
C16 C17 N2 122.85(11) . . ?
C16 C17 C18 129.18(11) . . ?
C17 C18 C19 130.31(12) . . ?
C20 C18 C17 106.09(11) . . ?
C20 C18 C19 123.59(12) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20 125.8 . . ?
C18 C20 C21 108.37(12) . . ?
C21 C20 H20 125.8 . . ?
N2 C21 C20 110.27(12) . . ?
N2 C21 C22 122.52(13) . . ?
C20 C21 C22 127.21(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Al1 C23 H23A 108.8 . . ?
Al1 C23 H23B 108.8 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 Al1 114.00(13) . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Al1 C25 H25A 108.9 . . ?
Al1 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 Al1 113.42(11) . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
Al1 N1 C11 C10 6.1(2) . . . . ?
Al1 N1 C11 C12 -171.12(10) . . . . ?
Al1 N1 C15 C13 170.71(9) . . . . ?
Al1 N1 C15 C16 -7.65(18) . . . . ?
Al1 N2 C17 C16 -3.08(17) . . . . ?
Al1 N2 C17 C18 179.01(9) . . . . ?
Al1 N2 C21 C20 -179.19(9) . . . . ?
Al1 N2 C21 C22 0.0(2) . . . . ?
N1 C11 C12 C13 0.83(17) . . . . ?
N1 C15 C16 C5 178.10(11) . . . . ?
N1 C15 C16 C17 1.3(2) . . . . ?
N2 C17 C18 C19 -178.30(13) . . . . ?
N2 C17 C18 C20 0.69(14) . . . . ?
C1 C2 C3 C4 -178.67(14) . . . . ?
C1 C2 C7 C6 178.47(14) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C2 C3 C4 C8 179.86(14) . . . . ?
C3 C2 C7 C6 -0.8(2) . . . . ?
C3 C4 C5 C6 -0.20(19) . . . . ?
C3 C4 C5 C16 178.89(12) . . . . ?
C4 C5 C6 C7 0.00(18) . . . . ?
C4 C5 C6 C9 179.91(12) . . . . ?
C4 C5 C16 C15 86.66(15) . . . . ?
C4 C5 C16 C17 -96.21(14) . . . . ?
C5 C6 C7 C2 0.5(2) . . . . ?
C5 C16 C17 N2 -172.58(11) . . . . ?
C5 C16 C17 C18 4.86(19) . . . . ?
C6 C5 C16 C15 -94.23(14) . . . . ?
C6 C5 C16 C17 82.90(14) . . . . ?
C7 C2 C3 C4 0.6(2) . . . . ?
C8 C4 C5 C6 179.82(13) . . . . ?
C8 C4 C5 C16 -1.08(19) . . . . ?
C9 C6 C7 C2 -179.39(13) . . . . ?
C10 C11 C12 C13 -176.26(15) . . . . ?
C11 N1 C15 C13 0.43(15) . . . . ?
C11 N1 C15 C16 -177.92(12) . . . . ?
C11 C12 C13 C14 177.87(13) . . . . ?
C11 C12 C13 C15 -0.52(15) . . . . ?
C12 C13 C15 N1 0.06(15) . . . . ?
C12 C13 C15 C16 178.28(13) . . . . ?
C13 C15 C16 C5 0.1(2) . . . . ?
C13 C15 C16 C17 -176.70(13) . . . . ?
C14 C13 C15 N1 -178.18(14) . . . . ?
C14 C13 C15 C16 0.0(2) . . . . ?
C15 N1 C11 C10 176.49(13) . . . . ?
C15 N1 C11 C12 -0.77(16) . . . . ?
C15 C16 C17 N2 4.3(2) . . . . ?
C15 C16 C17 C18 -178.31(13) . . . . ?
C16 C5 C6 C7 -179.12(11) . . . . ?
C16 C5 C6 C9 0.80(18) . . . . ?
C16 C17 C18 C19 4.0(2) . . . . ?
C16 C17 C18 C20 -177.05(13) . . . . ?
C17 N2 C21 C20 0.65(15) . . . . ?
C17 N2 C21 C22 179.81(13) . . . . ?
C17 C18 C20 C21 -0.30(15) . . . . ?
C18 C20 C21 N2 -0.22(16) . . . . ?
C18 C20 C21 C22 -179.33(14) . . . . ?
C19 C18 C20 C21 178.77(13) . . . . ?
C21 N2 C17 C16 177.09(12) . . . . ?
C21 N2 C17 C18 -0.82(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
