# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_cyl-170712
_database_code_depnum_ccdc_archive 'CCDC 1898699'
_audit_update_record             
;
2019-02-28 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H45 Al N P'
_chemical_formula_weight         609.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.9919(3)
_cell_length_b                   14.7539(4)
_cell_length_c                   18.7760(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.469(2)
_cell_angle_gamma                90
_cell_volume                     3872.43(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4281
_cell_measurement_theta_min      3.8120
_cell_measurement_theta_max      62.1280

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.032
_shelx_estimated_absorpt_T_min   0.747
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7472
_exptl_absorpt_correction_T_max  0.8202
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_reflns_number            12606
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.812
_diffrn_reflns_theta_max         62.117
_diffrn_reflns_theta_full        62.117
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             6022
_reflns_number_gt                5170
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1482P)²+1.4850P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr.
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6022
_refine_ls_number_parameters     387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.2129
_refine_ls_wR_factor_gt          0.1986
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.57417(5) 1.10223(5) 0.05813(4) 0.0328(2) Uani 1 1 d . . . . .
H1 H 0.602(2) 1.137(2) -0.0054(15) 0.037(7) Uiso 1 1 d . . . . .
P1 P 0.62921(4) 0.94557(4) 0.02301(3) 0.0317(2) Uani 1 1 d . . . . .
N1 N 0.66373(18) 1.28274(16) 0.10282(12) 0.0432(6) Uani 1 1 d . . . . .
C1 C 0.63465(18) 1.13285(19) 0.15259(14) 0.0371(6) Uani 1 1 d . . . . .
C2 C 0.6423(2) 1.0732(2) 0.21022(15) 0.0446(7) Uani 1 1 d . . . . .
H2A H 0.6178 1.0134 0.2045 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6844(2) 1.0980(2) 0.27545(16) 0.0547(8) Uani 1 1 d . . . . .
H3A H 0.6889 1.0557 0.3136 0.066 Uiso 1 1 calc R U . . .
C4 C 0.7195(2) 1.1846(2) 0.28463(16) 0.0571(8) Uani 1 1 d . . . . .
H4A H 0.7479 1.2026 0.3293 0.068 Uiso 1 1 calc R U . . .
C5 C 0.7133(2) 1.2452(2) 0.22856(16) 0.0508(7) Uani 1 1 d . . . . .
H5A H 0.7382 1.3047 0.2350 0.061 Uiso 1 1 calc R U . . .
C6 C 0.67134(19) 1.22073(19) 0.16296(14) 0.0391(6) Uani 1 1 d . . . . .
C7 C 0.7554(3) 1.3048(2) 0.06907(17) 0.0550(8) Uani 1 1 d . . . . .
C8 C 0.7293(3) 1.3454(3) -0.00495(19) 0.0750(11) Uani 1 1 d . . . . .
H8A H 0.7886 1.3654 -0.0272 0.090 Uiso 1 1 calc R U . . .
H8B H 0.6994 1.2978 -0.0356 0.090 Uiso 1 1 calc R U . . .
C9 C 0.6611(5) 1.4255(3) -0.0014(3) 0.0957(16) Uani 1 1 d . . . . .
H9A H 0.6912 1.4751 0.0272 0.115 Uiso 1 1 calc R U . . .
H9B H 0.6454 1.4488 -0.0500 0.115 Uiso 1 1 calc R U . . .
C10 C 0.5723(4) 1.3938(3) 0.0322(2) 0.0824(13) Uani 1 1 d . . . . .
H10A H 0.5411 1.3476 0.0008 0.099 Uiso 1 1 calc R U . . .
H10B H 0.5277 1.4457 0.0351 0.099 Uiso 1 1 calc R U . . .
C11 C 0.5878(3) 1.3533(2) 0.10683(17) 0.0550(8) Uani 1 1 d . . . . .
C12 C 0.8107(2) 1.2176(3) 0.05790(19) 0.0607(9) Uani 1 1 d . . . . .
H12A H 0.7682 1.1724 0.0351 0.091 Uiso 1 1 calc R U . . .
H12B H 0.8353 1.1945 0.1041 0.091 Uiso 1 1 calc R U . . .
H12C H 0.8643 1.2297 0.0273 0.091 Uiso 1 1 calc R U . . .
C13 C 0.8240(3) 1.3691(3) 0.1124(2) 0.0816(13) Uani 1 1 d . . . . .
H13A H 0.8447 1.3398 0.1572 0.122 Uiso 1 1 calc R U . . .
H13B H 0.7905 1.4257 0.1226 0.122 Uiso 1 1 calc R U . . .
H13C H 0.8799 1.3825 0.0845 0.122 Uiso 1 1 calc R U . . .
C14 C 0.4944(3) 1.3080(2) 0.12482(19) 0.0593(8) Uani 1 1 d . . . . .
H14A H 0.5017 1.2792 0.1718 0.089 Uiso 1 1 calc R U . . .
H14B H 0.4777 1.2619 0.0888 0.089 Uiso 1 1 calc R U . . .
H14C H 0.4435 1.3535 0.1255 0.089 Uiso 1 1 calc R U . . .
C15 C 0.6071(3) 1.4288(2) 0.1626(2) 0.0736(11) Uani 1 1 d . . . . .
H15A H 0.6231 1.4014 0.2091 0.110 Uiso 1 1 calc R U . . .
H15B H 0.5497 1.4665 0.1659 0.110 Uiso 1 1 calc R U . . .
H15C H 0.6606 1.4664 0.1481 0.110 Uiso 1 1 calc R U . . .
C17 C 0.56751(17) 0.92390(17) -0.06175(13) 0.0334(5) Uani 1 1 d . . . . .
C18 C 0.60125(19) 0.93539(18) -0.12728(14) 0.0374(6) Uani 1 1 d . . . . .
H18A H 0.5581 0.9165 -0.1648 0.045 Uiso 1 1 calc R U . . .
C19 C 0.69219(19) 0.9717(2) -0.15187(14) 0.0391(6) Uani 1 1 d . . . . .
C20 C 0.7377(2) 0.9295(2) -0.20727(16) 0.0500(7) Uani 1 1 d . . . . .
H20A H 0.7095 0.8774 -0.2291 0.060 Uiso 1 1 calc R U . . .
C21 C 0.8223(2) 0.9619(3) -0.23087(19) 0.0645(10) Uani 1 1 d . . . . .
H21A H 0.8532 0.9310 -0.2678 0.077 Uiso 1 1 calc R U . . .
C22 C 0.8630(2) 1.0392(3) -0.20133(19) 0.0619(9) Uani 1 1 d . . . . .
H22A H 0.9220 1.0612 -0.2177 0.074 Uiso 1 1 calc R U . . .
C23 C 0.8177(2) 1.0842(2) -0.14808(17) 0.0536(8) Uani 1 1 d . . . . .
H23A H 0.8449 1.1381 -0.1283 0.064 Uiso 1 1 calc R U . . .
C24 C 0.7328(2) 1.0511(2) -0.12322(15) 0.0429(7) Uani 1 1 d . . . . .
H24A H 0.7018 1.0825 -0.0865 0.051 Uiso 1 1 calc R U . . .
C25 C 0.59910(18) 0.84652(18) 0.07656(13) 0.0363(6) Uani 1 1 d . . . . .
C26 C 0.6418(2) 0.7629(2) 0.06578(18) 0.0541(8) Uani 1 1 d . . . . .
H26A H 0.6882 0.7571 0.0306 0.065 Uiso 1 1 calc R U . . .
C27 C 0.6177(3) 0.6883(2) 0.1053(2) 0.0663(10) Uani 1 1 d . . . . .
H27A H 0.6477 0.6316 0.0974 0.080 Uiso 1 1 calc R U . . .
C28 C 0.5504(3) 0.6956(2) 0.15624(18) 0.0578(8) Uani 1 1 d . . . . .
H28A H 0.5336 0.6441 0.1833 0.069 Uiso 1 1 calc R U . . .
C29 C 0.5074(3) 0.7780(2) 0.16777(16) 0.0553(8) Uani 1 1 d . . . . .
H29A H 0.4609 0.7833 0.2029 0.066 Uiso 1 1 calc R U . . .
C30 C 0.5320(2) 0.8529(2) 0.12839(14) 0.0455(7) Uani 1 1 d . . . . .
H30A H 0.5023 0.9095 0.1370 0.055 Uiso 1 1 calc R U . . .
C31 C 0.75903(18) 0.93294(19) 0.02162(14) 0.0380(6) Uani 1 1 d . . . . .
C32 C 0.8040(2) 0.8768(2) -0.02631(15) 0.0446(7) Uani 1 1 d . . . . .
H32A H 0.7673 0.8463 -0.0627 0.054 Uiso 1 1 calc R U . . .
C33 C 0.9023(2) 0.8653(3) -0.02089(19) 0.0573(8) Uani 1 1 d . . . . .
H33A H 0.9331 0.8277 -0.0540 0.069 Uiso 1 1 calc R U . . .
C34 C 0.9558(2) 0.9087(3) 0.0328(2) 0.0647(10) Uani 1 1 d . . . . .
H34A H 1.0232 0.9004 0.0366 0.078 Uiso 1 1 calc R U . . .
C35 C 0.9120(2) 0.9632(3) 0.0802(2) 0.0621(9) Uani 1 1 d . . . . .
H35A H 0.9490 0.9929 0.1168 0.075 Uiso 1 1 calc R U . . .
C36 C 0.8135(2) 0.9754(2) 0.07519(16) 0.0458(7) Uani 1 1 d . . . . .
H36A H 0.7834 1.0131 0.1086 0.055 Uiso 1 1 calc R U . . .
C41 C -0.2074(13) 1.8670(12) 0.3969(7) 0.133(7) Uiso 0.3333 1 d G . P A 3
H41A H -0.2307 1.8518 0.4421 0.159 Uiso 0.3333 1 calc R U P A 3
C42 C -0.1307(13) 1.9263(12) 0.3923(8) 0.193(12) Uiso 0.3333 1 d G . P A 3
H42A H -0.1016 1.9516 0.4345 0.232 Uiso 0.3333 1 calc R U P A 3
C43 C -0.0965(11) 1.9486(11) 0.3262(10) 0.148(8) Uiso 0.3333 1 d G . P A 3
H43A H -0.0441 1.9891 0.3231 0.177 Uiso 0.3333 1 calc R U P A 3
C44 C -0.1391(12) 1.9116(11) 0.2645(7) 0.155(9) Uiso 0.3333 1 d G . P A 3
H44A H -0.1157 1.9268 0.2193 0.186 Uiso 0.3333 1 calc R U P A 3
C45 C -0.2158(11) 1.8523(11) 0.2691(7) 0.113(5) Uiso 0.3333 1 d G . P A 3
H45A H -0.2449 1.8270 0.2269 0.136 Uiso 0.3333 1 calc R U P A 3
C46 C -0.2499(10) 1.8300(11) 0.3353(9) 0.137(7) Uiso 0.3333 1 d G . P A 3
H46A H -0.3024 1.7895 0.3384 0.164 Uiso 0.3333 1 calc R U P A 3
C47 C -0.0501(9) 1.6515(9) 0.0990(6) 0.117(5) Uiso 0.3333 1 d G . P B 2
H47A H -0.0860 1.6584 0.0553 0.140 Uiso 0.3333 1 calc R U P B 2
C48 C 0.0037(9) 1.5735(8) 0.1118(6) 0.111(5) Uiso 0.3333 1 d G . P B 2
H48A H 0.0045 1.5271 0.0768 0.133 Uiso 0.3333 1 calc R U P B 2
C49 C 0.0561(9) 1.5634(8) 0.1759(7) 0.120(6) Uiso 0.3333 1 d G . P B 2
H49A H 0.0929 1.5101 0.1846 0.144 Uiso 0.3333 1 calc R U P B 2
C50 C 0.0549(10) 1.6313(9) 0.2272(6) 0.134(7) Uiso 0.3333 1 d G . P B 2
H50A H 0.0907 1.6244 0.2710 0.160 Uiso 0.3333 1 calc R U P B 2
C51 C 0.0011(10) 1.7093(8) 0.2144(6) 0.107(5) Uiso 0.3333 1 d G . P B 2
H51A H 0.0002 1.7557 0.2494 0.129 Uiso 0.3333 1 calc R U P B 2
C52 C -0.0514(9) 1.7194(8) 0.1503(7) 0.132(7) Uiso 0.3333 1 d G . P B 2
H52A H -0.0881 1.7727 0.1416 0.159 Uiso 0.3333 1 calc R U P B 2
C53 C -0.1121(12) 1.7917(13) 0.2343(9) 0.169(10) Uiso 0.3333 1 d G . P C 1
H53A H -0.0806 1.7744 0.1926 0.203 Uiso 0.3333 1 calc R U P C 1
C54 C -0.0622(9) 1.7925(14) 0.2999(11) 0.161(9) Uiso 0.3333 1 d G . P C 1
H54A H 0.0034 1.7759 0.3031 0.194 Uiso 0.3333 1 calc R U P C 1
C55 C -0.1083(12) 1.8178(15) 0.3610(8) 0.204(13) Uiso 0.3333 1 d G . P C 1
H55A H -0.0742 1.8184 0.4058 0.245 Uiso 0.3333 1 calc R U P C 1
C56 C -0.2043(12) 1.8422(13) 0.3564(7) 0.153(9) Uiso 0.3333 1 d G . P C 1
H56A H -0.2358 1.8595 0.3981 0.184 Uiso 0.3333 1 calc R U P C 1
C57 C -0.2542(9) 1.8413(10) 0.2908(8) 0.094(4) Uiso 0.3333 1 d G . P C 1
H57A H -0.3199 1.8580 0.2876 0.113 Uiso 0.3333 1 calc R U P C 1
C58 C -0.2081(12) 1.8161(12) 0.2297(6) 0.150(8) Uiso 0.3333 1 d G . P C 1
H58A H -0.2423 1.8155 0.1849 0.180 Uiso 0.3333 1 calc R U P C 1


_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 C1 1.984(3) . ?
Al1 C17 2.024(3) 3_675 ?
Al1 P1 2.5325(10) . ?
Al1 H1 1.37(3) . ?
P1 C17 1.806(2) . ?
P1 C31 1.827(3) . ?
P1 C25 1.833(3) . ?
N1 C6 1.454(4) . ?
N1 C7 1.491(4) . ?
N1 C11 1.492(4) . ?
C1 C2 1.396(4) . ?
C1 C6 1.405(4) . ?
C2 C3 1.385(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.378(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.389(4) . ?
C5 H5A 0.9500 . ?
C7 C12 1.520(5) . ?
C7 C8 1.543(5) . ?
C7 C13 1.554(5) . ?
C8 C9 1.522(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.493(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.530(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C14 1.520(5) . ?
C11 C15 1.544(5) . ?
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 . ?
C17 C18 1.347(4) . ?
C17 Al1 2.023(3) 3_675 ?
C18 C19 1.473(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.389(4) . ?
C19 C24 1.400(4) . ?
C20 C21 1.368(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.381(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.377(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.384(4) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C30 1.384(4) . ?
C25 C26 1.389(4) . ?
C26 C27 1.378(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.374(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.377(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.381(4) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.386(4) . ?
C31 C32 1.394(4) . ?
C32 C33 1.385(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.387(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.364(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.389(5) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 H41A 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42A 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43A 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44A 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C47 H47A 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48A 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49A 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50A 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C53 H53A 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54A 0.9500 . ?
C55 C56 1.3900 . ?
C55 H55A 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56A 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Al1 C17 113.21(11) . 3_675 ?
C1 Al1 P1 108.53(9) . . ?
C17 Al1 P1 98.29(8) 3_675 . ?
C1 Al1 H1 124.5(12) . . ?
C17 Al1 H1 114.7(12) 3_675 . ?
P1 Al1 H1 90.7(12) . . ?
C17 P1 C31 114.03(12) . . ?
C17 P1 C25 103.28(12) . . ?
C31 P1 C25 100.29(12) . . ?
C17 P1 Al1 104.58(9) . . ?
C31 P1 Al1 114.23(9) . . ?
C25 P1 Al1 120.33(9) . . ?
C6 N1 C7 115.6(2) . . ?
C6 N1 C11 115.4(2) . . ?
C7 N1 C11 119.8(3) . . ?
C2 C1 C6 117.3(2) . . ?
C2 C1 Al1 124.4(2) . . ?
C6 C1 Al1 118.24(19) . . ?
C3 C2 C1 122.3(3) . . ?
C3 C2 H2A 118.9 . . ?
C1 C2 H2A 118.9 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 N1 122.6(3) . . ?
C1 C6 N1 117.3(2) . . ?
N1 C7 C12 109.1(3) . . ?
N1 C7 C8 107.0(3) . . ?
C12 C7 C8 107.9(3) . . ?
N1 C7 C13 115.7(3) . . ?
C12 C7 C13 106.4(3) . . ?
C8 C7 C13 110.5(3) . . ?
C9 C8 C7 112.8(3) . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 108.0(3) . . ?
C10 C9 H9A 110.1 . . ?
C8 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C9 C10 C11 115.0(4) . . ?
C9 C10 H10A 108.5 . . ?
C11 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
C11 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
N1 C11 C14 109.0(2) . . ?
N1 C11 C10 107.5(3) . . ?
C14 C11 C10 106.6(3) . . ?
N1 C11 C15 115.7(3) . . ?
C14 C11 C15 107.1(3) . . ?
C10 C11 C15 110.7(3) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C17 P1 127.5(2) . . ?
C18 C17 Al1 115.91(19) . 3_675 ?
P1 C17 Al1 115.85(13) . 3_675 ?
C17 C18 C19 132.3(2) . . ?
C17 C18 H18A 113.8 . . ?
C19 C18 H18A 113.8 . . ?
C20 C19 C24 118.1(3) . . ?
C20 C19 C18 120.1(3) . . ?
C24 C19 C18 121.7(3) . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22A 120.2 . . ?
C21 C22 H22A 120.2 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C23 C24 C19 120.3(3) . . ?
C23 C24 H24A 119.8 . . ?
C19 C24 H24A 119.8 . . ?
C30 C25 C26 118.1(3) . . ?
C30 C25 P1 120.7(2) . . ?
C26 C25 P1 121.2(2) . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C27 C28 C29 119.7(3) . . ?
C27 C28 H28A 120.1 . . ?
C29 C28 H28A 120.1 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C29 C30 C25 120.9(3) . . ?
C29 C30 H30A 119.5 . . ?
C25 C30 H30A 119.5 . . ?
C36 C31 C32 119.2(3) . . ?
C36 C31 P1 117.4(2) . . ?
C32 C31 P1 123.2(2) . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C31 C36 C35 120.2(3) . . ?
C31 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C46 C41 H41A 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C41 C46 H46A 120.0 . . ?
C48 C47 C52 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C52 C47 H47A 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48A 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49A 120.0 . . ?
C50 C49 H49A 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C49 C50 H50A 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C52 C51 H51A 120.0 . . ?
C51 C52 C47 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C47 C52 H52A 120.0 . . ?
C54 C53 C58 120.0 . . ?
C54 C53 H53A 120.0 . . ?
C58 C53 H53A 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55A 120.0 . . ?
C54 C55 H55A 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56A 120.0 . . ?
C55 C56 H56A 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57A 120.0 . . ?
C58 C57 H57A 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 H58A 120.0 . . ?
C53 C58 H58A 120.0 . . ?

_refine_diff_density_max         1.047
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_cyl-171129
_database_code_depnum_ccdc_archive 'CCDC 1898700'
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H28 Al N S2'
_chemical_formula_weight         457.60

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   24.0988(9)
_cell_length_b                   8.7010(3)
_cell_length_c                   11.4918(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2409.64(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1949
_cell_measurement_theta_min      2.5020
_cell_measurement_theta_max      27.0970

_exptl_crystal_description       rectangular
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.272
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8989
_exptl_absorpt_correction_T_max  0.9475
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.empirical'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire 3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_reflns_number            7072
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.449
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_point_group_measured_fraction_full 0.891
_reflns_number_total             4642
_reflns_number_gt                4115
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.682
_reflns_Friedel_fraction_max     0.754
_reflns_Friedel_fraction_full    0.772

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

_computing_data_collection       
'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)'
_computing_cell_refinement       
'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        
'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+0.5322P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr.
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1423 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4642
_refine_ls_number_parameters     330
_refine_ls_number_restraints     291
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1081
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.16142(4) 0.12637(11) 0.89243(10) 0.0235(2) Uani 1 1 d . . . . .
N1 N 0.19146(11) -0.0857(3) 0.8311(2) 0.0205(6) Uani 1 1 d . . . . .
C1 C 0.10866(14) 0.2321(4) 0.7944(3) 0.0277(8) Uani 1 1 d . . . . .
C2 C 0.08216(15) 0.3168(4) 0.7317(4) 0.0308(8) Uani 1 1 d . . . . .
C3 C 0.05461(15) 0.4170(4) 0.6534(4) 0.0319(8) Uani 1 1 d . . . . .
C4 C 0.07593(16) 0.4775(4) 0.5482(3) 0.0286(8) Uani 1 1 d . . . . .
H4A H 0.1118 0.4565 0.5177 0.034 Uiso 1 1 calc R U . . .
C5 C 0.0355(2) 0.5753(5) 0.4945(4) 0.0481(11) Uani 1 1 d . . . . .
H5A H 0.0419 0.6277 0.4232 0.058 Uiso 1 1 calc R U . . .
C6 C -0.0115(2) 0.5862(7) 0.5525(6) 0.0711(18) Uani 1 1 d . . . . .
H6A H -0.0423 0.6455 0.5273 0.085 Uiso 1 1 calc R U . . .
S1 S -0.01078(6) 0.4828(2) 0.67682(18) 0.0939(7) Uani 1 1 d . . . . .
C7 C 0.13172(17) 0.1204(4) 1.0494(3) 0.0337(8) Uani 1 1 d . . . . .
C8 C 0.10939(16) 0.1063(4) 1.1425(4) 0.0339(9) Uani 1 1 d . . . . .
C9 C 0.0799(10) 0.077(3) 1.2530(19) 0.027(2) Uani 0.670(6) 1 d . U P A 2
C10 C 0.0967(9) 0.1284(16) 1.3636(19) 0.050(3) Uani 0.670(6) 1 d . U P A 2
H10A H 0.1295 0.1844 1.3817 0.060 Uiso 0.670(6) 1 calc R U P A 2
C11 C 0.0537(4) 0.0783(16) 1.4452(14) 0.039(2) Uani 0.670(6) 1 d . U P A 2
H11A H 0.0516 0.1085 1.5245 0.047 Uiso 0.670(6) 1 calc R U P A 2
C12 C 0.0154(8) -0.023(2) 1.3885(15) 0.035(3) Uani 0.670(6) 1 d . U P A 2
H12A H -0.0148 -0.0699 1.4276 0.042 Uiso 0.670(6) 1 calc R U P A 2
S2 S 0.02809(12) -0.0481(3) 1.2544(3) 0.0366(6) Uani 0.670(6) 1 d . U P A 2
C9A C 0.083(2) 0.082(7) 1.242(4) 0.037(4) Uani 0.330(6) 1 d . U P A 1
C10A C 0.0347(13) -0.012(3) 1.247(3) 0.046(4) Uani 0.330(6) 1 d . U P A 1
H10B H 0.0160 -0.0648 1.1859 0.056 Uiso 0.330(6) 1 calc R U P A 1
C11A C 0.0400(11) 0.103(4) 1.440(3) 0.043(4) Uani 0.330(6) 1 d . U P A 1
H11B H 0.0285 0.1488 1.5108 0.052 Uiso 0.330(6) 1 calc R U P A 1
C12A C 0.019(2) -0.004(5) 1.405(3) 0.037(4) Uani 0.330(6) 1 d . U P A 1
H12B H -0.0031 -0.0747 1.4482 0.045 Uiso 0.330(6) 1 calc R U P A 1
S2A S 0.0908(5) 0.1758(9) 1.3646(10) 0.061(2) Uani 0.330(6) 1 d . U P A 1
C13 C 0.24017(14) 0.1481(4) 0.8578(3) 0.0230(7) Uani 1 1 d . . . . .
C14 C 0.28681(15) 0.2430(4) 0.8520(3) 0.0290(8) Uani 1 1 d . . . . .
H14A H 0.2843 0.3474 0.8758 0.035 Uiso 1 1 calc R U . . .
C15 C 0.33674(15) 0.1854(5) 0.8116(4) 0.0363(9) Uani 1 1 d . . . . .
H15A H 0.3685 0.2501 0.8090 0.044 Uiso 1 1 calc R U . . .
C16 C 0.34083(15) 0.0351(5) 0.7752(4) 0.0370(9) Uani 1 1 d . . . . .
H16A H 0.3753 -0.0023 0.7470 0.044 Uiso 1 1 calc R U . . .
C17 C 0.29548(14) -0.0627(4) 0.7788(4) 0.0328(8) Uani 1 1 d . . . . .
H17A H 0.2983 -0.1664 0.7537 0.039 Uiso 1 1 calc R U . . .
C18 C 0.24551(14) -0.0035(4) 0.8207(3) 0.0225(7) Uani 1 1 d . . . . .
C19 C 0.16881(15) -0.1370(4) 0.7105(3) 0.0244(7) Uani 1 1 d . . . . .
C20 C 0.19629(16) -0.2881(4) 0.6697(3) 0.0311(8) Uani 1 1 d . . . . .
H20A H 0.1775 -0.3239 0.5981 0.037 Uiso 1 1 calc R U . . .
H20B H 0.2355 -0.2672 0.6499 0.037 Uiso 1 1 calc R U . . .
C21 C 0.19421(18) -0.4151(4) 0.7595(4) 0.0363(9) Uani 1 1 d . . . . .
H21A H 0.2142 -0.5064 0.7298 0.044 Uiso 1 1 calc R U . . .
H21B H 0.1551 -0.4449 0.7736 0.044 Uiso 1 1 calc R U . . .
C22 C 0.22042(17) -0.3625(4) 0.8727(4) 0.0333(9) Uani 1 1 d . . . . .
H22A H 0.2604 -0.3432 0.8592 0.040 Uiso 1 1 calc R U . . .
H22B H 0.2173 -0.4464 0.9305 0.040 Uiso 1 1 calc R U . . .
C23 C 0.19400(15) -0.2167(4) 0.9236(3) 0.0257(8) Uani 1 1 d . . . . .
C24 C 0.10563(15) -0.1561(4) 0.7160(3) 0.0324(8) Uani 1 1 d . . . . .
H24A H 0.0892 -0.0665 0.7546 0.049 Uiso 1 1 calc R U . . .
H24B H 0.0965 -0.2491 0.7601 0.049 Uiso 1 1 calc R U . . .
H24C H 0.0907 -0.1648 0.6369 0.049 Uiso 1 1 calc R U . . .
C25 C 0.18196(16) -0.0136(4) 0.6200(3) 0.0304(8) Uani 1 1 d . . . . .
H25A H 0.1660 0.0847 0.6449 0.046 Uiso 1 1 calc R U . . .
H25B H 0.1660 -0.0432 0.5448 0.046 Uiso 1 1 calc R U . . .
H25C H 0.2223 -0.0030 0.6123 0.046 Uiso 1 1 calc R U . . .
C26 C 0.22908(17) -0.1639(4) 1.0274(3) 0.0329(8) Uani 1 1 d . . . . .
H26A H 0.2290 -0.2438 1.0874 0.049 Uiso 1 1 calc R U . . .
H26B H 0.2135 -0.0688 1.0593 0.049 Uiso 1 1 calc R U . . .
H26C H 0.2673 -0.1452 1.0016 0.049 Uiso 1 1 calc R U . . .
C27 C 0.13536(17) -0.2537(4) 0.9690(3) 0.0334(9) Uani 1 1 d . . . . .
H27A H 0.1382 -0.3139 1.0409 0.050 Uiso 1 1 calc R U . . .
H27B H 0.1151 -0.3131 0.9103 0.050 Uiso 1 1 calc R U . . .
H27C H 0.1155 -0.1578 0.9848 0.050 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C1 1.932(4) . ?
Al1 C7 1.941(4) . ?
Al1 C13 1.948(4) . ?
Al1 N1 2.103(3) . ?
N1 C18 1.491(4) . ?
N1 C19 1.556(4) . ?
N1 C23 1.560(4) . ?
C1 C2 1.213(5) . ?
C2 C3 1.418(5) . ?
C3 C4 1.415(6) . ?
C3 S1 1.698(4) . ?
C4 C5 1.434(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.317(7) . ?
C5 H5A 0.9500 . ?
C6 S1 1.688(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.205(5) . ?
C8 C9A 1.33(5) . ?
C8 C9 1.48(2) . ?
C9 C10 1.41(3) . ?
C9 S2 1.66(3) . ?
C10 C11 1.46(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.43(2) . ?
C11 H11A 0.9500 . ?
C12 S2 1.587(19) . ?
C12 H12A 0.9500 . ?
C9A C10A 1.42(6) . ?
C9A S2A 1.64(6) . ?
C10A C12A 1.86(5) . ?
C10A H10B 0.9500 . ?
C11A C12A 1.13(5) . ?
C11A S2A 1.63(3) . ?
C11A H11B 0.9500 . ?
C12A H12B 0.9500 . ?
C13 C18 1.392(5) . ?
C13 C14 1.396(5) . ?
C14 C15 1.384(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.377(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.385(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.395(5) . ?
C17 H17A 0.9500 . ?
C19 C25 1.528(5) . ?
C19 C24 1.533(5) . ?
C19 C20 1.545(5) . ?
C20 C21 1.513(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.516(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.536(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C26 1.532(5) . ?
C23 C27 1.541(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C1 Al1 C7 108.18(16) . . ?
C1 Al1 C13 118.40(15) . . ?
C7 Al1 C13 123.47(17) . . ?
C1 Al1 N1 116.69(15) . . ?
C7 Al1 N1 114.49(14) . . ?
C13 Al1 N1 71.42(13) . . ?
C18 N1 C19 111.9(3) . . ?
C18 N1 C23 111.8(3) . . ?
C19 N1 C23 114.3(2) . . ?
C18 N1 Al1 84.66(18) . . ?
C19 N1 Al1 115.43(19) . . ?
C23 N1 Al1 115.2(2) . . ?
C2 C1 Al1 169.3(3) . . ?
C1 C2 C3 175.9(4) . . ?
C4 C3 C2 126.9(3) . . ?
C4 C3 S1 110.3(3) . . ?
C2 C3 S1 122.8(3) . . ?
C3 C4 C5 110.0(4) . . ?
C3 C4 H4A 125.0 . . ?
C5 C4 H4A 125.0 . . ?
C6 C5 C4 114.1(4) . . ?
C6 C5 H5A 122.9 . . ?
C4 C5 H5A 122.9 . . ?
C5 C6 S1 112.4(4) . . ?
C5 C6 H6A 123.8 . . ?
S1 C6 H6A 123.8 . . ?
C6 S1 C3 93.1(2) . . ?
C8 C7 Al1 173.4(4) . . ?
C7 C8 C9A 176(3) . . ?
C7 C8 C9 175.2(12) . . ?
C10 C9 C8 126(2) . . ?
C10 C9 S2 114.7(15) . . ?
C8 C9 S2 118.9(17) . . ?
C9 C10 C11 106.2(17) . . ?
C9 C10 H10A 126.9 . . ?
C11 C10 H10A 126.9 . . ?
C12 C11 C10 110.4(15) . . ?
C12 C11 H11A 124.8 . . ?
C10 C11 H11A 124.8 . . ?
C11 C12 S2 113.8(13) . . ?
C11 C12 H12A 123.1 . . ?
S2 C12 H12A 123.1 . . ?
C12 S2 C9 93.6(10) . . ?
C8 C9A C10A 121(4) . . ?
C8 C9A S2A 127(4) . . ?
C10A C9A S2A 111(3) . . ?
C9A C10A C12A 101(3) . . ?
C9A C10A H10B 129.7 . . ?
C12A C10A H10B 129.7 . . ?
C12A C11A S2A 118(3) . . ?
C12A C11A H11B 120.9 . . ?
S2A C11A H11B 120.9 . . ?
C11A C12A C10A 106(3) . . ?
C11A C12A H12B 126.8 . . ?
C10A C12A H12B 126.8 . . ?
C11A S2A C9A 100(2) . . ?
C18 C13 C14 118.1(3) . . ?
C18 C13 Al1 93.5(2) . . ?
C14 C13 Al1 148.3(3) . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C17 121.2(4) . . ?
C15 C16 H16A 119.4 . . ?
C17 C16 H16A 119.4 . . ?
C16 C17 C18 117.7(4) . . ?
C16 C17 H17A 121.1 . . ?
C18 C17 H17A 121.1 . . ?
C13 C18 C17 122.3(3) . . ?
C13 C18 N1 110.4(3) . . ?
C17 C18 N1 127.2(3) . . ?
C25 C19 C24 108.1(3) . . ?
C25 C19 C20 107.6(3) . . ?
C24 C19 C20 110.2(3) . . ?
C25 C19 N1 109.4(3) . . ?
C24 C19 N1 110.0(3) . . ?
C20 C19 N1 111.4(3) . . ?
C21 C20 C19 113.6(3) . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 C22 110.6(3) . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 113.8(3) . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C26 C23 C22 108.4(3) . . ?
C26 C23 C27 107.8(3) . . ?
C22 C23 C27 109.7(3) . . ?
C26 C23 N1 109.4(3) . . ?
C22 C23 N1 111.1(3) . . ?
C27 C23 N1 110.3(3) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         0.214
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_cyl-180110
_database_code_depnum_ccdc_archive 'CCDC 1898702'
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H58 Al N P2 Si2'
_chemical_formula_weight         782.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.3543(14)
_cell_length_b                   17.4839(10)
_cell_length_c                   22.6998(19)
_cell_angle_alpha                90
_cell_angle_beta                 98.930(9)
_cell_angle_gamma                90
_cell_volume                     4451.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2794
_cell_measurement_theta_min      2.4870
_cell_measurement_theta_max      23.9540

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.204
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9452
_exptl_absorpt_correction_T_max  0.9604
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_reflns_number            21386
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.157
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10582
_reflns_number_gt                6821
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+0.8882P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr.
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10582
_refine_ls_number_parameters     494
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.1461
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P -0.02148(8) 0.67170(4) -0.21171(3) 0.0393(2) Uani 1 1 d . . . . .
P2 P 0.42948(7) 0.78458(4) 0.08242(4) 0.03677(19) Uani 1 1 d . . . . .
Al1 Al 0.04370(7) 0.73835(4) -0.00572(4) 0.02755(19) Uani 1 1 d . . . . .
Si2 Si 0.29427(7) 0.63744(4) -0.00583(4) 0.03153(18) Uani 1 1 d . . . . .
H2 H 0.201(2) 0.5902(13) -0.0359(11) 0.029(7) Uiso 1 1 d . . . . .
N1 N -0.09522(18) 0.69551(11) 0.04066(10) 0.0272(5) Uani 1 1 d . . . . .
C1 C -0.0304(2) 0.82275(14) 0.03157(12) 0.0299(6) Uani 1 1 d . . . . .
C2 C -0.0347(3) 0.90151(15) 0.04098(13) 0.0385(7) Uani 1 1 d . . . . .
H2A H 0.0183 0.9341 0.0242 0.046 Uiso 1 1 calc R U . . .
C3 C -0.1141(3) 0.93255(15) 0.07398(14) 0.0437(8) Uani 1 1 d . . . . .
H3A H -0.1156 0.9863 0.0799 0.052 Uiso 1 1 calc R U . . .
C4 C -0.1918(3) 0.88625(16) 0.09858(15) 0.0460(8) Uani 1 1 d . . . . .
H4A H -0.2467 0.9084 0.1212 0.055 Uiso 1 1 calc R U . . .
C5 C -0.1907(3) 0.80822(15) 0.09072(14) 0.0404(7) Uani 1 1 d . . . . .
H5A H -0.2436 0.7760 0.1079 0.048 Uiso 1 1 calc R U . . .
C6 C -0.1096(2) 0.77781(13) 0.05665(12) 0.0305(6) Uani 1 1 d . . . . .
C7 C -0.0526(2) 0.64532(14) 0.09648(12) 0.0300(6) Uani 1 1 d . . . . .
C8 C -0.1566(2) 0.62134(15) 0.12811(13) 0.0359(7) Uani 1 1 d . . . . .
H8A H -0.1271 0.5838 0.1596 0.043 Uiso 1 1 calc R U . . .
H8B H -0.1850 0.6668 0.1479 0.043 Uiso 1 1 calc R U . . .
C9 C -0.2612(3) 0.58653(15) 0.08725(13) 0.0384(7) Uani 1 1 d . . . . .
H9A H -0.2368 0.5371 0.0716 0.046 Uiso 1 1 calc R U . . .
H9B H -0.3271 0.5765 0.1101 0.046 Uiso 1 1 calc R U . . .
C10 C -0.3042(2) 0.63971(15) 0.03586(13) 0.0366(7) Uani 1 1 d . . . . .
H10A H -0.3381 0.6861 0.0517 0.044 Uiso 1 1 calc R U . . .
H10B H -0.3692 0.6141 0.0088 0.044 Uiso 1 1 calc R U . . .
C11 C -0.2074(2) 0.66394(14) -0.00033(12) 0.0316(6) Uani 1 1 d . . . . .
C12 C 0.0368(3) 0.69020(16) 0.14119(13) 0.0374(7) Uani 1 1 d . . . . .
H12A H -0.0032 0.7344 0.1558 0.056 Uiso 1 1 calc R U . . .
H12B H 0.1028 0.7079 0.1215 0.056 Uiso 1 1 calc R U . . .
H12C H 0.0679 0.6570 0.1748 0.056 Uiso 1 1 calc R U . . .
C13 C 0.0129(2) 0.57472(14) 0.07780(13) 0.0357(7) Uani 1 1 d . . . . .
H13A H 0.0662 0.5901 0.0498 0.054 Uiso 1 1 calc R U . . .
H13B H -0.0454 0.5376 0.0585 0.054 Uiso 1 1 calc R U . . .
H13C H 0.0597 0.5514 0.1131 0.054 Uiso 1 1 calc R U . . .
C14 C -0.1720(3) 0.59516(14) -0.03606(13) 0.0368(7) Uani 1 1 d . . . . .
H14A H -0.2284 0.5902 -0.0732 0.055 Uiso 1 1 calc R U . . .
H14B H -0.1737 0.5484 -0.0124 0.055 Uiso 1 1 calc R U . . .
H14C H -0.0915 0.6030 -0.0454 0.055 Uiso 1 1 calc R U . . .
C15 C -0.2578(2) 0.72611(15) -0.04475(13) 0.0397(7) Uani 1 1 d . . . . .
H15A H -0.2829 0.7701 -0.0230 0.059 Uiso 1 1 calc R U . . .
H15B H -0.3264 0.7058 -0.0717 0.059 Uiso 1 1 calc R U . . .
H15C H -0.1962 0.7422 -0.0680 0.059 Uiso 1 1 calc R U . . .
C16 C 0.0216(2) 0.73387(14) -0.09457(12) 0.0324(6) Uani 1 1 d . . . . .
C17 C 0.0130(2) 0.67181(15) -0.12987(12) 0.0328(6) Uani 1 1 d . . . . .
H17A H 0.0259 0.6235 -0.1108 0.039 Uiso 1 1 calc R U . . .
Si1 Si 0.02529(10) 0.83275(5) -0.12596(5) 0.0587(3) Uani 1 1 d D . . . .
H1 H 0.061(3) 0.8843(17) -0.0762(13) 0.089(12) Uiso 1 1 d D . . . .
C18 C 0.1429(5) 0.8475(2) -0.1711(2) 0.1109(19) Uani 1 1 d D . . . .
H18A H 0.1413 0.9007 -0.1847 0.166 Uiso 1 1 calc R U . . .
H18B H 0.1301 0.8133 -0.2057 0.166 Uiso 1 1 calc R U . . .
H18C H 0.2204 0.8365 -0.1471 0.166 Uiso 1 1 calc R U . . .
C19 C -0.1172(5) 0.8645(3) -0.1645(3) 0.173(3) Uani 1 1 d D . . . .
H19A H -0.1051 0.9060 -0.1920 0.259 Uiso 1 1 calc R U . . .
H19B H -0.1660 0.8830 -0.1354 0.259 Uiso 1 1 calc R U . . .
H19C H -0.1579 0.8218 -0.1870 0.259 Uiso 1 1 calc R U . . .
C20 C 0.0956(3) 0.61131(15) -0.23318(13) 0.0380(7) Uani 1 1 d . . . . .
C21 C 0.0953(3) 0.59803(16) -0.29439(13) 0.0442(8) Uani 1 1 d . . . . .
H21A H 0.0316 0.6171 -0.3227 0.053 Uiso 1 1 calc R U . . .
C22 C 0.1861(3) 0.55787(17) -0.31365(15) 0.0509(9) Uani 1 1 d . . . . .
H22A H 0.1833 0.5483 -0.3550 0.061 Uiso 1 1 calc R U . . .
C23 C 0.2811(3) 0.53137(18) -0.27374(16) 0.0515(9) Uani 1 1 d . . . . .
H23A H 0.3443 0.5044 -0.2875 0.062 Uiso 1 1 calc R U . . .
C24 C 0.2839(3) 0.54427(18) -0.21354(16) 0.0533(9) Uani 1 1 d . . . . .
H24A H 0.3493 0.5262 -0.1858 0.064 Uiso 1 1 calc R U . . .
C25 C 0.1914(3) 0.58365(17) -0.19321(14) 0.0462(8) Uani 1 1 d . . . . .
H25A H 0.1938 0.5917 -0.1516 0.055 Uiso 1 1 calc R U . . .
C26 C -0.1504(3) 0.60699(16) -0.21670(12) 0.0377(7) Uani 1 1 d . . . . .
C27 C -0.2591(3) 0.64029(19) -0.21008(15) 0.0525(8) Uani 1 1 d . . . . .
H27A H -0.2645 0.6944 -0.2074 0.063 Uiso 1 1 calc R U . . .
C28 C -0.3598(3) 0.5962(2) -0.20734(16) 0.0572(9) Uani 1 1 d . . . . .
H28A H -0.4328 0.6200 -0.2023 0.069 Uiso 1 1 calc R U . . .
C29 C -0.3538(3) 0.5189(2) -0.21185(14) 0.0512(8) Uani 1 1 d . . . . .
H29A H -0.4222 0.4885 -0.2094 0.061 Uiso 1 1 calc R U . . .
C30 C -0.2480(3) 0.48450(18) -0.22005(14) 0.0482(8) Uani 1 1 d . . . . .
H30A H -0.2445 0.4305 -0.2242 0.058 Uiso 1 1 calc R U . . .
C31 C -0.1470(3) 0.52826(16) -0.22222(13) 0.0424(7) Uani 1 1 d . . . . .
H31A H -0.0746 0.5039 -0.2276 0.051 Uiso 1 1 calc R U . . .
C32 C 0.2133(2) 0.71701(14) 0.02510(12) 0.0298(6) Uani 1 1 d . . . . .
C33 C 0.2683(2) 0.77316(15) 0.05919(13) 0.0357(7) Uani 1 1 d . . . . .
H33A H 0.2186 0.8109 0.0727 0.043 Uiso 1 1 calc R U . . .
C34 C 0.3854(3) 0.57825(16) 0.05276(14) 0.0415(7) Uani 1 1 d . . . . .
H34A H 0.3361 0.5623 0.0824 0.062 Uiso 1 1 calc R U . . .
H34B H 0.4531 0.6085 0.0723 0.062 Uiso 1 1 calc R U . . .
H34C H 0.4150 0.5329 0.0343 0.062 Uiso 1 1 calc R U . . .
C35 C 0.3842(3) 0.67186(18) -0.06258(14) 0.0481(8) Uani 1 1 d . . . . .
H35A H 0.3325 0.6998 -0.0940 0.072 Uiso 1 1 calc R U . . .
H35B H 0.4198 0.6280 -0.0801 0.072 Uiso 1 1 calc R U . . .
H35C H 0.4474 0.7059 -0.0435 0.072 Uiso 1 1 calc R U . . .
C36 C 0.4476(3) 0.75499(14) 0.16102(13) 0.0354(7) Uani 1 1 d . . . . .
C37 C 0.5432(3) 0.70813(17) 0.18256(16) 0.0510(9) Uani 1 1 d . . . . .
H37A H 0.5989 0.6941 0.1572 0.061 Uiso 1 1 calc R U . . .
C38 C 0.5581(4) 0.6816(2) 0.2411(2) 0.0700(12) Uani 1 1 d . . . . .
H38A H 0.6230 0.6487 0.2552 0.084 Uiso 1 1 calc R U . . .
C39 C 0.4801(4) 0.7025(2) 0.27838(18) 0.0728(12) Uani 1 1 d . . . . .
H39A H 0.4915 0.6849 0.3185 0.087 Uiso 1 1 calc R U . . .
C40 C 0.3851(4) 0.7490(2) 0.25769(18) 0.0674(11) Uani 1 1 d . . . . .
H40A H 0.3305 0.7636 0.2835 0.081 Uiso 1 1 calc R U . . .
C41 C 0.3690(3) 0.77453(16) 0.19966(15) 0.0488(8) Uani 1 1 d . . . . .
H41A H 0.3026 0.8062 0.1857 0.059 Uiso 1 1 calc R U . . .
C42 C 0.4358(2) 0.88897(16) 0.08771(13) 0.0364(7) Uani 1 1 d . . . . .
C43 C 0.3705(3) 0.93315(19) 0.04285(16) 0.0627(10) Uani 1 1 d . . . . .
H43A H 0.3184 0.9086 0.0118 0.075 Uiso 1 1 calc R U . . .
C44 C 0.3804(4) 1.0115(2) 0.04284(18) 0.0802(13) Uani 1 1 d . . . . .
H44A H 0.3342 1.0406 0.0123 0.096 Uiso 1 1 calc R U . . .
C45 C 0.4568(3) 1.04795(19) 0.08692(17) 0.0619(10) Uani 1 1 d . . . . .
H45A H 0.4642 1.1021 0.0866 0.074 Uiso 1 1 calc R U . . .
C46 C 0.5218(3) 1.00607(17) 0.13111(14) 0.0457(8) Uani 1 1 d . . . . .
H46A H 0.5747 1.0312 0.1616 0.055 Uiso 1 1 calc R U . . .
C47 C 0.5114(2) 0.92719(16) 0.13191(13) 0.0367(7) Uani 1 1 d . . . . .
H47A H 0.5566 0.8988 0.1632 0.044 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C20 1.822(3) . ?
P1 C17 1.838(3) . ?
P1 C26 1.840(3) . ?
P2 C42 1.830(3) . ?
P2 C33 1.835(3) . ?
P2 C36 1.838(3) . ?
Al1 C1 1.955(3) . ?
Al1 C32 1.980(3) . ?
Al1 C16 1.995(3) . ?
Al1 N1 2.162(2) . ?
Si2 C35 1.863(3) . ?
Si2 C32 1.864(3) . ?
Si2 C34 1.867(3) . ?
Si2 H2 1.43(2) . ?
N1 C6 1.499(3) . ?
N1 C7 1.555(3) . ?
N1 C11 1.558(3) . ?
C1 C6 1.382(4) . ?
C1 C2 1.395(3) . ?
C2 C3 1.371(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.378(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.376(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.396(4) . ?
C5 H5A 0.9500 . ?
C7 C8 1.533(4) . ?
C7 C13 1.534(3) . ?
C7 C12 1.535(4) . ?
C8 C9 1.516(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.512(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.530(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C15 1.532(4) . ?
C11 C14 1.538(4) . ?
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 C17 1.343(4) . ?
C16 Si1 1.873(3) . ?
C17 H17A 0.9500 . ?
Si1 C19 1.803(5) . ?
Si1 C18 1.823(4) . ?
Si1 H1 1.45(2) . ?
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 C25 1.391(4) . ?
C20 C21 1.408(4) . ?
C21 C22 1.374(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.377(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.380(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.393(4) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C31 1.383(4) . ?
C26 C27 1.394(4) . ?
C27 C28 1.388(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.358(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.381(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.387(4) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.342(4) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.387(4) . ?
C36 C41 1.388(4) . ?
C37 C38 1.392(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.366(6) . ?
C38 H38A 0.9500 . ?
C39 C40 1.375(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.376(5) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 C47 1.386(4) . ?
C42 C43 1.396(4) . ?
C43 C44 1.375(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.375(5) . ?
C44 H44A 0.9500 . ?
C45 C46 1.363(5) . ?
C45 H45A 0.9500 . ?
C46 C47 1.385(4) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?

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
C20 P1 C17 102.79(13) . . ?
C20 P1 C26 103.51(13) . . ?
C17 P1 C26 96.05(12) . . ?
C42 P2 C33 98.91(13) . . ?
C42 P2 C36 102.70(12) . . ?
C33 P2 C36 101.82(13) . . ?
C1 Al1 C32 116.72(11) . . ?
C1 Al1 C16 118.19(11) . . ?
C32 Al1 C16 108.20(12) . . ?
C1 Al1 N1 69.82(9) . . ?
C32 Al1 N1 120.39(10) . . ?
C16 Al1 N1 119.49(10) . . ?
C35 Si2 C32 112.00(13) . . ?
C35 Si2 C34 111.65(14) . . ?
C32 Si2 C34 113.37(13) . . ?
C35 Si2 H2 107.6(10) . . ?
C32 Si2 H2 103.7(9) . . ?
C34 Si2 H2 108.0(9) . . ?
C6 N1 C7 112.09(19) . . ?
C6 N1 C11 112.02(18) . . ?
C7 N1 C11 114.14(18) . . ?
C6 N1 Al1 84.31(14) . . ?
C7 N1 Al1 115.71(15) . . ?
C11 N1 Al1 115.02(16) . . ?
C6 C1 C2 117.2(3) . . ?
C6 C1 Al1 95.77(16) . . ?
C2 C1 Al1 147.0(2) . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C5 C6 118.0(3) . . ?
C4 C5 H5A 121.0 . . ?
C6 C5 H5A 121.0 . . ?
C1 C6 C5 122.6(2) . . ?
C1 C6 N1 110.1(2) . . ?
C5 C6 N1 127.3(2) . . ?
C8 C7 C13 110.6(2) . . ?
C8 C7 C12 108.0(2) . . ?
C13 C7 C12 107.2(2) . . ?
C8 C7 N1 111.8(2) . . ?
C13 C7 N1 109.4(2) . . ?
C12 C7 N1 109.9(2) . . ?
C9 C8 C7 114.2(2) . . ?
C9 C8 H8A 108.7 . . ?
C7 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 C8 110.7(2) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 114.3(2) . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 C15 108.9(2) . . ?
C10 C11 C14 109.6(2) . . ?
C15 C11 C14 108.0(2) . . ?
C10 C11 N1 111.5(2) . . ?
C15 C11 N1 109.19(19) . . ?
C14 C11 N1 109.6(2) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 Si1 121.5(2) . . ?
C17 C16 Al1 128.4(2) . . ?
Si1 C16 Al1 109.98(13) . . ?
C16 C17 P1 126.0(2) . . ?
C16 C17 H17A 117.0 . . ?
P1 C17 H17A 117.0 . . ?
C19 Si1 C18 111.3(3) . . ?
C19 Si1 C16 113.44(19) . . ?
C18 Si1 C16 113.94(18) . . ?
C19 Si1 H1 107.8(14) . . ?
C18 Si1 H1 102.1(14) . . ?
C16 Si1 H1 107.3(14) . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 117.9(3) . . ?
C25 C20 P1 123.8(2) . . ?
C21 C20 P1 118.0(2) . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C21 C22 C23 120.9(3) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C22 C23 C24 119.4(3) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C20 C25 C24 120.6(3) . . ?
C20 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
C31 C26 C27 117.6(3) . . ?
C31 C26 P1 125.8(2) . . ?
C27 C26 P1 116.5(2) . . ?
C28 C27 C26 121.5(3) . . ?
C28 C27 H27A 119.3 . . ?
C26 C27 H27A 119.3 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29A 120.1 . . ?
C30 C29 H29A 120.1 . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 H30A 119.8 . . ?
C31 C30 H30A 119.8 . . ?
C26 C31 C30 120.7(3) . . ?
C26 C31 H31A 119.6 . . ?
C30 C31 H31A 119.6 . . ?
C33 C32 Si2 123.4(2) . . ?
C33 C32 Al1 113.93(19) . . ?
Si2 C32 Al1 121.13(14) . . ?
C32 C33 P2 126.8(2) . . ?
C32 C33 H33A 116.6 . . ?
P2 C33 H33A 116.6 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 117.9(3) . . ?
C37 C36 P2 118.2(2) . . ?
C41 C36 P2 123.9(2) . . ?
C36 C37 C38 120.4(3) . . ?
C36 C37 H37A 119.8 . . ?
C38 C37 H37A 119.8 . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?
C38 C39 C40 119.8(4) . . ?
C38 C39 H39A 120.1 . . ?
C40 C39 H39A 120.1 . . ?
C39 C40 C41 119.9(4) . . ?
C39 C40 H40A 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C40 C41 C36 121.5(3) . . ?
C40 C41 H41A 119.2 . . ?
C36 C41 H41A 119.2 . . ?
C47 C42 C43 117.4(3) . . ?
C47 C42 P2 122.8(2) . . ?
C43 C42 P2 119.5(2) . . ?
C44 C43 C42 121.2(3) . . ?
C44 C43 H43A 119.4 . . ?
C42 C43 H43A 119.4 . . ?
C43 C44 C45 120.3(3) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
C46 C45 C44 119.7(3) . . ?
C46 C45 H45A 120.2 . . ?
C44 C45 H45A 120.2 . . ?
C45 C46 C47 120.5(3) . . ?
C45 C46 H46A 119.8 . . ?
C47 C46 H46A 119.8 . . ?
C46 C47 C42 121.0(3) . . ?
C46 C47 H47A 119.5 . . ?
C42 C47 H47A 119.5 . . ?

_refine_diff_density_max         0.659
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_cyl-171213
_database_code_depnum_ccdc_archive 'CCDC 1898701'
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H61 Al N2 Si2'
_chemical_formula_weight         701.10

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

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

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

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

_cell_length_a                   11.3883(5)
_cell_length_b                   19.6761(7)
_cell_length_c                   18.8444(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.654(4)
_cell_angle_gamma                90
_cell_volume                     4149.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2910
_cell_measurement_theta_min      2.5270
_cell_measurement_theta_max      24.9700

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.138
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9468
_exptl_absorpt_correction_T_max  0.9598
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1930
_diffrn_reflns_number            14303
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.344
_diffrn_reflns_theta_max         23.998
_diffrn_reflns_theta_full        23.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6484
_reflns_number_gt                5092
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0761P)²+1.1454P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr.
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6484
_refine_ls_number_parameters     461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1526
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.83238(7) 0.23820(4) 0.34819(4) 0.0289(2) Uani 1 1 d . . . . .
H1 H 0.727(3) 0.2758(13) 0.3688(15) 0.041(8) Uiso 1 1 d . . . . .
Si1 Si 0.65766(7) 0.10325(4) 0.30556(4) 0.0254(2) Uani 1 1 d . . . . .
H2 H 0.655(3) 0.1136(13) 0.3803(15) 0.039(8) Uiso 1 1 d . . . . .
Si2 Si 0.40814(7) 0.15252(4) 0.31244(4) 0.0264(2) Uani 1 1 d . . . . .
N1 N 0.9764(2) 0.23656(11) 0.44099(12) 0.0270(5) Uani 1 1 d . . . . .
N2 N 0.51659(19) 0.12986(11) 0.26123(11) 0.0238(5) Uani 1 1 d . . . . .
C1 C 0.7874(2) 0.15488(13) 0.28957(14) 0.0259(6) Uani 1 1 d . . . . .
C2 C 0.8612(3) 0.14200(14) 0.24267(14) 0.0295(7) Uani 1 1 d . . . . .
H2A H 0.9289 0.1710 0.2474 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8537(2) 0.09001(14) 0.18511(14) 0.0264(7) Uani 1 1 d . . . . .
C4 C 0.9538(3) 0.04996(15) 0.18018(17) 0.0383(8) Uani 1 1 d . . . . .
H4A H 1.0254 0.0558 0.2146 0.046 Uiso 1 1 calc R U . . .
C5 C 0.9497(3) 0.00221(15) 0.12616(18) 0.0408(8) Uani 1 1 d . . . . .
H5A H 1.0177 -0.0253 0.1244 0.049 Uiso 1 1 calc R U . . .
C6 C 0.8478(3) -0.00570(15) 0.07486(16) 0.0356(7) Uani 1 1 d . . . . .
H6A H 0.8452 -0.0382 0.0373 0.043 Uiso 1 1 calc R U . . .
C7 C 0.7495(3) 0.03393(14) 0.07842(16) 0.0346(7) Uani 1 1 d . . . . .
H7A H 0.6790 0.0289 0.0430 0.042 Uiso 1 1 calc R U . . .
C8 C 0.7524(3) 0.08112(15) 0.13318(15) 0.0316(7) Uani 1 1 d . . . . .
H8A H 0.6835 0.1078 0.1350 0.038 Uiso 1 1 calc R U . . .
C9 C 0.9702(3) 0.28843(14) 0.32703(15) 0.0304(7) Uani 1 1 d . . . . .
C10 C 1.0175(3) 0.32623(15) 0.27638(16) 0.0386(8) Uani 1 1 d . . . . .
H10A H 0.9703 0.3345 0.2301 0.046 Uiso 1 1 calc R U . . .
C11 C 1.1325(3) 0.35186(15) 0.29300(18) 0.0424(8) Uani 1 1 d . . . . .
H11A H 1.1642 0.3773 0.2580 0.051 Uiso 1 1 calc R U . . .
C12 C 1.2011(3) 0.34049(15) 0.36024(18) 0.0391(8) Uani 1 1 d . . . . .
H12A H 1.2798 0.3585 0.3712 0.047 Uiso 1 1 calc R U . . .
C13 C 1.1575(3) 0.30341(14) 0.41194(16) 0.0344(7) Uani 1 1 d . . . . .
H13A H 1.2049 0.2955 0.4582 0.041 Uiso 1 1 calc R U . . .
C14 C 1.0414(2) 0.27785(13) 0.39393(15) 0.0278(7) Uani 1 1 d . . . . .
C15 C 1.0366(3) 0.16704(14) 0.46341(15) 0.0309(7) Uani 1 1 d . . . . .
C16 C 1.1375(3) 0.17324(17) 0.52901(16) 0.0411(8) Uani 1 1 d . . . . .
H16A H 1.1659 0.1271 0.5446 0.049 Uiso 1 1 calc R U . . .
H16B H 1.2051 0.1979 0.5145 0.049 Uiso 1 1 calc R U . . .
C17 C 1.1017(3) 0.20985(18) 0.59242(17) 0.0515(9) Uani 1 1 d . . . . .
H17A H 1.1718 0.2141 0.6320 0.062 Uiso 1 1 calc R U . . .
H17B H 1.0395 0.1833 0.6106 0.062 Uiso 1 1 calc R U . . .
C18 C 1.0537(3) 0.28003(17) 0.56912(17) 0.0478(9) Uani 1 1 d . . . . .
H18A H 1.1189 0.3073 0.5553 0.057 Uiso 1 1 calc R U . . .
H18B H 1.0287 0.3028 0.6108 0.057 Uiso 1 1 calc R U . . .
C19 C 0.9482(3) 0.27930(15) 0.50613(15) 0.0338(7) Uani 1 1 d . . . . .
C20 C 0.9432(3) 0.11592(15) 0.47760(17) 0.0391(8) Uani 1 1 d . . . . .
H20A H 0.9204 0.1260 0.5242 0.059 Uiso 1 1 calc R U . . .
H20B H 0.9765 0.0699 0.4786 0.059 Uiso 1 1 calc R U . . .
H20C H 0.8726 0.1190 0.4391 0.059 Uiso 1 1 calc R U . . .
C21 C 1.0909(3) 0.13901(16) 0.40049(16) 0.0366(7) Uani 1 1 d . . . . .
H21A H 1.0286 0.1357 0.3572 0.055 Uiso 1 1 calc R U . . .
H21B H 1.1247 0.0938 0.4131 0.055 Uiso 1 1 calc R U . . .
H21C H 1.1542 0.1696 0.3911 0.055 Uiso 1 1 calc R U . . .
C22 C 0.8365(3) 0.25045(17) 0.53123(17) 0.0444(8) Uani 1 1 d . . . . .
H22A H 0.8062 0.2839 0.5619 0.067 Uiso 1 1 calc R U . . .
H22B H 0.8579 0.2086 0.5588 0.067 Uiso 1 1 calc R U . . .
H22C H 0.7747 0.2405 0.4890 0.067 Uiso 1 1 calc R U . . .
C23 C 0.9192(3) 0.35254(15) 0.48185(18) 0.0440(8) Uani 1 1 d . . . . .
H23A H 0.8966 0.3784 0.5217 0.066 Uiso 1 1 calc R U . . .
H23B H 0.8528 0.3527 0.4405 0.066 Uiso 1 1 calc R U . . .
H23C H 0.9896 0.3734 0.4678 0.066 Uiso 1 1 calc R U . . .
C24 C 0.6866(3) 0.01027(15) 0.30006(17) 0.0395(8) Uani 1 1 d . . . . .
H24A H 0.6183 -0.0152 0.3112 0.059 Uiso 1 1 calc R U . . .
H24B H 0.7587 -0.0017 0.3349 0.059 Uiso 1 1 calc R U . . .
H24C H 0.6981 -0.0012 0.2512 0.059 Uiso 1 1 calc R U . . .
C25 C 0.4915(2) 0.13914(13) 0.18379(14) 0.0250(6) Uani 1 1 d . . . . .
C26 C 0.4472(2) 0.08488(14) 0.13772(14) 0.0269(6) Uani 1 1 d . . . . .
C27 C 0.4296(3) 0.09443(15) 0.06337(15) 0.0327(7) Uani 1 1 d . . . . .
H27A H 0.4004 0.0578 0.0322 0.039 Uiso 1 1 calc R U . . .
C28 C 0.4534(3) 0.15549(15) 0.03392(16) 0.0381(8) Uani 1 1 d . . . . .
H28A H 0.4423 0.1607 -0.0170 0.046 Uiso 1 1 calc R U . . .
C29 C 0.4935(3) 0.20938(15) 0.07887(15) 0.0346(7) Uani 1 1 d . . . . .
H29A H 0.5081 0.2519 0.0583 0.042 Uiso 1 1 calc R U . . .
C30 C 0.5131(2) 0.20280(14) 0.15359(14) 0.0276(6) Uani 1 1 d . . . . .
C31 C 0.4167(3) 0.01507(14) 0.16543(15) 0.0324(7) Uani 1 1 d . . . . .
H31A H 0.4396 0.0152 0.2193 0.039 Uiso 1 1 calc R U . . .
C32 C 0.4848(3) -0.04278(15) 0.13642(17) 0.0427(8) Uani 1 1 d . . . . .
H32A H 0.5709 -0.0346 0.1500 0.064 Uiso 1 1 calc R U . . .
H32B H 0.4621 -0.0446 0.0837 0.064 Uiso 1 1 calc R U . . .
H32C H 0.4648 -0.0860 0.1571 0.064 Uiso 1 1 calc R U . . .
C33 C 0.2817(3) 0.00112(18) 0.14550(18) 0.0466(9) Uani 1 1 d . . . . .
H33A H 0.2377 0.0393 0.1614 0.070 Uiso 1 1 calc R U . . .
H33B H 0.2627 -0.0406 0.1694 0.070 Uiso 1 1 calc R U . . .
H33C H 0.2588 -0.0042 0.0931 0.070 Uiso 1 1 calc R U . . .
C34 C 0.5544(3) 0.26513(14) 0.19858(15) 0.0315(7) Uani 1 1 d . . . . .
H34A H 0.5738 0.2506 0.2503 0.038 Uiso 1 1 calc R U . . .
C35 C 0.4561(3) 0.31876(15) 0.19198(18) 0.0469(9) Uani 1 1 d . . . . .
H35A H 0.3867 0.2998 0.2089 0.070 Uiso 1 1 calc R U . . .
H35B H 0.4328 0.3325 0.1414 0.070 Uiso 1 1 calc R U . . .
H35C H 0.4857 0.3584 0.2214 0.070 Uiso 1 1 calc R U . . .
C36 C 0.6681(3) 0.29668(16) 0.17906(17) 0.0455(9) Uani 1 1 d . . . . .
H36A H 0.7305 0.2619 0.1826 0.068 Uiso 1 1 calc R U . . .
H36B H 0.6960 0.3339 0.2125 0.068 Uiso 1 1 calc R U . . .
H36C H 0.6502 0.3143 0.1296 0.068 Uiso 1 1 calc R U . . .
C37 C 0.2653(3) 0.17130(15) 0.24933(16) 0.0355(7) Uani 1 1 d . . . . .
H37A H 0.2825 0.1955 0.2069 0.053 Uiso 1 1 calc R U . . .
H37B H 0.2144 0.1997 0.2739 0.053 Uiso 1 1 calc R U . . .
H37C H 0.2239 0.1286 0.2340 0.053 Uiso 1 1 calc R U . . .
C38 C 0.4533(3) 0.22806(15) 0.37083(15) 0.0358(7) Uani 1 1 d . . . . .
H38A H 0.4600 0.2678 0.3404 0.054 Uiso 1 1 calc R U . . .
H38B H 0.5307 0.2193 0.4021 0.054 Uiso 1 1 calc R U . . .
H38C H 0.3931 0.2368 0.4007 0.054 Uiso 1 1 calc R U . . .
C39 C 0.3776(3) 0.08195(15) 0.37450(16) 0.0330(7) Uani 1 1 d . . . . .
C40 C 0.4073(3) 0.08858(17) 0.44951(17) 0.0415(8) Uani 1 1 d . . . . .
H40A H 0.4516 0.1272 0.4694 0.050 Uiso 1 1 calc R U . . .
C41 C 0.3740(3) 0.0405(2) 0.4956(2) 0.0539(10) Uani 1 1 d . . . . .
H41A H 0.3952 0.0466 0.5463 0.065 Uiso 1 1 calc R U . . .
C42 C 0.3106(3) -0.0158(2) 0.4684(2) 0.0553(10) Uani 1 1 d . . . . .
H42A H 0.2877 -0.0486 0.5002 0.066 Uiso 1 1 calc R U . . .
C43 C 0.2801(3) -0.02478(17) 0.3947(2) 0.0542(10) Uani 1 1 d . . . . .
H43A H 0.2366 -0.0639 0.3755 0.065 Uiso 1 1 calc R U . . .
C44 C 0.3137(3) 0.02415(16) 0.34827(18) 0.0447(9) Uani 1 1 d . . . . .
H44A H 0.2923 0.0177 0.2976 0.054 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C9 1.957(3) . ?
Al1 C1 1.990(3) . ?
Al1 N1 2.165(2) . ?
Al1 H1 1.52(3) . ?
Si1 N2 1.748(2) . ?
Si1 C1 1.863(3) . ?
Si1 C24 1.865(3) . ?
Si1 H2 1.43(3) . ?
Si2 N2 1.760(2) . ?
Si2 C38 1.864(3) . ?
Si2 C37 1.866(3) . ?
Si2 C39 1.888(3) . ?
N1 C14 1.495(3) . ?
N1 C15 1.553(4) . ?
N1 C19 1.570(3) . ?
N2 C25 1.446(3) . ?
C1 C2 1.352(4) . ?
C2 C3 1.482(4) . ?
C2 H2A 0.9500 . ?
C3 C8 1.379(4) . ?
C3 C4 1.403(4) . ?
C4 C5 1.380(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.375(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.375(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.384(4) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C14 1.383(4) . ?
C9 C10 1.394(4) . ?
C10 C11 1.385(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.378(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.381(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.397(4) . ?
C13 H13A 0.9500 . ?
C15 C20 1.524(4) . ?
C15 C16 1.529(4) . ?
C15 C21 1.537(4) . ?
C16 C17 1.515(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.520(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.525(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C23 1.529(4) . ?
C19 C22 1.544(4) . ?
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 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.409(4) . ?
C25 C30 1.416(4) . ?
C26 C27 1.391(4) . ?
C26 C31 1.532(4) . ?
C27 C28 1.371(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.381(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.390(4) . ?
C29 H29A 0.9500 . ?
C30 C34 1.515(4) . ?
C31 C32 1.534(4) . ?
C31 C33 1.539(4) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.527(4) . ?
C34 C36 1.541(4) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.391(4) . ?
C39 C40 1.397(4) . ?
C40 C41 1.384(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.369(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.380(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.400(4) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?

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
C9 Al1 C1 115.90(12) . . ?
C9 Al1 N1 69.86(10) . . ?
C1 Al1 N1 120.99(10) . . ?
C9 Al1 H1 120.6(10) . . ?
C1 Al1 H1 114.0(10) . . ?
N1 Al1 H1 108.6(10) . . ?
N2 Si1 C1 116.44(11) . . ?
N2 Si1 C24 115.06(12) . . ?
C1 Si1 C24 111.86(13) . . ?
N2 Si1 H2 104.0(11) . . ?
C1 Si1 H2 104.2(11) . . ?
C24 Si1 H2 103.3(11) . . ?
N2 Si2 C38 112.36(12) . . ?
N2 Si2 C37 108.56(12) . . ?
C38 Si2 C37 109.35(14) . . ?
N2 Si2 C39 112.42(11) . . ?
C38 Si2 C39 106.45(14) . . ?
C37 Si2 C39 107.56(13) . . ?
C14 N1 C15 113.4(2) . . ?
C14 N1 C19 111.6(2) . . ?
C15 N1 C19 113.8(2) . . ?
C14 N1 Al1 84.09(15) . . ?
C15 N1 Al1 117.59(16) . . ?
C19 N1 Al1 112.92(16) . . ?
C25 N2 Si1 120.83(17) . . ?
C25 N2 Si2 119.61(17) . . ?
Si1 N2 Si2 119.33(12) . . ?
C2 C1 Si1 127.7(2) . . ?
C2 C1 Al1 112.9(2) . . ?
Si1 C1 Al1 119.34(14) . . ?
C1 C2 C3 130.5(3) . . ?
C1 C2 H2A 114.7 . . ?
C3 C2 H2A 114.7 . . ?
C8 C3 C4 117.7(3) . . ?
C8 C3 C2 122.3(3) . . ?
C4 C3 C2 119.9(3) . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 . . ?
C6 C7 C8 120.6(3) . . ?
C6 C7 H7A 119.7 . . ?
C8 C7 H7A 119.7 . . ?
C3 C8 C7 121.0(3) . . ?
C3 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C14 C9 C10 118.0(3) . . ?
C14 C9 Al1 95.47(19) . . ?
C10 C9 Al1 146.6(2) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C13 121.2(3) . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C12 C13 C14 117.8(3) . . ?
C12 C13 H13A 121.1 . . ?
C14 C13 H13A 121.1 . . ?
C9 C14 C13 122.4(3) . . ?
C9 C14 N1 110.6(2) . . ?
C13 C14 N1 127.0(3) . . ?
C20 C15 C16 110.8(2) . . ?
C20 C15 C21 107.0(2) . . ?
C16 C15 C21 107.6(2) . . ?
C20 C15 N1 110.0(2) . . ?
C16 C15 N1 112.2(2) . . ?
C21 C15 N1 109.0(2) . . ?
C17 C16 C15 113.8(3) . . ?
C17 C16 H16A 108.8 . . ?
C15 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 C18 109.8(3) . . ?
C16 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C17 C18 C19 113.9(3) . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 C23 108.6(3) . . ?
C18 C19 C22 109.9(2) . . ?
C23 C19 C22 107.1(3) . . ?
C18 C19 N1 111.6(2) . . ?
C23 C19 N1 109.6(2) . . ?
C22 C19 N1 110.0(2) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 119.5(2) . . ?
C26 C25 N2 120.5(2) . . ?
C30 C25 N2 120.1(2) . . ?
C27 C26 C25 119.1(2) . . ?
C27 C26 C31 117.7(2) . . ?
C25 C26 C31 123.2(2) . . ?
C28 C27 C26 121.6(3) . . ?
C28 C27 H27A 119.2 . . ?
C26 C27 H27A 119.2 . . ?
C27 C28 C29 119.5(3) . . ?
C27 C28 H28A 120.3 . . ?
C29 C28 H28A 120.3 . . ?
C28 C29 C30 121.5(3) . . ?
C28 C29 H29A 119.2 . . ?
C30 C29 H29A 119.2 . . ?
C29 C30 C25 118.8(3) . . ?
C29 C30 C34 117.8(2) . . ?
C25 C30 C34 123.4(2) . . ?
C26 C31 C32 112.5(2) . . ?
C26 C31 C33 110.9(2) . . ?
C32 C31 C33 109.2(2) . . ?
C26 C31 H31A 108.1 . . ?
C32 C31 H31A 108.1 . . ?
C33 C31 H31A 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 111.5(2) . . ?
C30 C34 C36 112.3(2) . . ?
C35 C34 C36 109.8(2) . . ?
C30 C34 H34A 107.7 . . ?
C35 C34 H34A 107.7 . . ?
C36 C34 H34A 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 116.7(3) . . ?
C44 C39 Si2 121.7(2) . . ?
C40 C39 Si2 121.3(2) . . ?
C41 C40 C39 121.8(3) . . ?
C41 C40 H40A 119.1 . . ?
C39 C40 H40A 119.1 . . ?
C42 C41 C40 120.4(3) . . ?
C42 C41 H41A 119.8 . . ?
C40 C41 H41A 119.8 . . ?
C41 C42 C43 119.8(3) . . ?
C41 C42 H42A 120.1 . . ?
C43 C42 H42A 120.1 . . ?
C42 C43 C44 119.6(3) . . ?
C42 C43 H43A 120.2 . . ?
C44 C43 H43A 120.2 . . ?
C39 C44 C43 121.7(3) . . ?
C39 C44 H44A 119.1 . . ?
C43 C44 H44A 119.1 . . ?

_refine_diff_density_max         0.557
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.057

