# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_hz1301
_database_code_depnum_ccdc_archive 'CCDC 1528561'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;
_audit_creation_date             2017-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H33 Al N P'
_chemical_formula_sum            'C26 H33 Al N P'
_chemical_formula_weight         417.48
_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'
P P 0.1023 0.0942 '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                   9.7257(15)
_cell_length_b                   10.3432(17)
_cell_length_c                   12.758(2)
_cell_angle_alpha                96.545(3)
_cell_angle_beta                 99.302(3)
_cell_angle_gamma                109.982(3)
_cell_volume                     1170.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1232
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.332
_cell_measurement_theta_min      3.582
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0853 before and 0.0672 after correction.
The Ratio of minimum to maximum transmission is 0.8132.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24513
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.563
_diffrn_reflns_theta_min         1.645
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Nonius Kappa'
_diffrn_measurement_method       ?
_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                5753
_reflns_number_total             6532
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         6532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.037
_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)+(0.0328P)²+0.6500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0869
_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 Ternary CH refined with riding coordinates:
 C14(H14), C20(H20)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C16(H16), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.48520(12) 0.28849(12) 0.14912(9) 0.0158(2) Uani 1 1 d . . . . .
H1 H 0.3967 0.3073 0.1281 0.019 Uiso 1 1 calc R . . . .
C2 C 0.70855(12) 0.32175(12) 0.28011(9) 0.0158(2) Uani 1 1 d . . . . .
H2 H 0.7725 0.3627 0.3493 0.019 Uiso 1 1 calc R . . . .
C3 C 0.57568(12) 0.34693(11) 0.25341(8) 0.01302(19) Uani 1 1 d . . . . .
C4 C 0.52481(13) 0.20341(12) 0.07678(9) 0.0181(2) Uani 1 1 d . . . . .
H4 H 0.4619 0.1627 0.0072 0.022 Uiso 1 1 calc R . . . .
C5 C 0.74859(13) 0.23767(13) 0.20690(9) 0.0183(2) Uani 1 1 d . . . . .
H5 H 0.8391 0.2216 0.2263 0.022 Uiso 1 1 calc R . . . .
C6 C 0.65588(14) 0.17739(12) 0.10553(9) 0.0188(2) Uani 1 1 d . . . . .
H6 H 0.6818 0.1186 0.0560 0.023 Uiso 1 1 calc R . . . .
C7 C 0.61007(13) 0.75566(12) 0.34113(9) 0.0182(2) Uani 1 1 d . . . . .
H7 H 0.5696 0.7569 0.4040 0.022 Uiso 1 1 calc R . . . .
C8 C 0.61149(12) 0.62937(11) 0.28902(8) 0.0133(2) Uani 1 1 d . . . . .
C9 C 0.67620(14) 0.63105(13) 0.19830(10) 0.0192(2) Uani 1 1 d . . . . .
H9 H 0.6799 0.5470 0.1625 0.023 Uiso 1 1 calc R . . . .
C10 C 0.72949(13) 0.87858(13) 0.21128(10) 0.0209(2) Uani 1 1 d . . . . .
H10 H 0.7683 0.9626 0.1842 0.025 Uiso 1 1 calc R . . . .
C11 C 0.66706(14) 0.87930(13) 0.30209(10) 0.0214(2) Uani 1 1 d . . . . .
H11 H 0.6633 0.9637 0.3373 0.026 Uiso 1 1 calc R . . . .
C12 C 0.73508(14) 0.75533(13) 0.16035(10) 0.0228(2) Uani 1 1 d . . . . .
H12 H 0.7793 0.7555 0.0992 0.027 Uiso 1 1 calc R . . . .
C13 C 0.75318(11) 0.66752(11) 0.73339(8) 0.01224(19) Uani 1 1 d . . . . .
C14 C 0.74266(14) 0.88488(12) 0.65412(10) 0.0192(2) Uani 1 1 d . . . . .
H14 H 0.6709 0.8100 0.5938 0.023 Uiso 1 1 calc R . . . .
C15 C 0.80197(12) 0.81443(12) 0.73969(9) 0.0145(2) Uani 1 1 d . . . . .
C16 C 0.92755(12) 0.70190(13) 0.90254(9) 0.0169(2) Uani 1 1 d . . . . .
H16 H 0.9711 0.6644 0.9576 0.020 Uiso 1 1 calc R . . . .
C17 C 0.81902(12) 0.61056(12) 0.81430(8) 0.0138(2) Uani 1 1 d . . . . .
C18 C 0.91085(12) 0.90051(12) 0.82965(9) 0.0170(2) Uani 1 1 d . . . . .
H18 H 0.9434 0.9992 0.8351 0.020 Uiso 1 1 calc R . . . .
C19 C 0.97254(13) 0.84575(13) 0.91103(9) 0.0184(2) Uani 1 1 d . . . . .
H19 H 1.0449 0.9062 0.9720 0.022 Uiso 1 1 calc R . . . .
C20 C 0.77963(12) 0.45404(12) 0.80864(9) 0.0160(2) Uani 1 1 d . . . . .
H20 H 0.6963 0.4049 0.7441 0.019 Uiso 1 1 calc R . . . .
C21 C 0.91425(14) 0.41422(13) 0.79198(11) 0.0227(2) Uani 1 1 d . . . . .
H21A H 0.9439 0.4425 0.7258 0.034 Uiso 1 1 calc GR . . . .
H21B H 0.8863 0.3128 0.7858 0.034 Uiso 1 1 calc GR . . . .
H21C H 0.9983 0.4620 0.8538 0.034 Uiso 1 1 calc GR . . . .
C22 C 0.72476(15) 0.40374(15) 0.90829(10) 0.0261(3) Uani 1 1 d . . . . .
H22A H 0.8062 0.4464 0.9724 0.039 Uiso 1 1 calc GR . . . .
H22B H 0.6932 0.3017 0.8982 0.039 Uiso 1 1 calc GR . . . .
H22C H 0.6399 0.4310 0.9179 0.039 Uiso 1 1 calc GR . . . .
C23 C 0.65871(15) 0.97393(14) 0.69768(12) 0.0266(3) Uani 1 1 d . . . . .
H23A H 0.5743 0.9146 0.7244 0.040 Uiso 1 1 calc GR . . . .
H23B H 0.6212 1.0155 0.6396 0.040 Uiso 1 1 calc GR . . . .
H23C H 0.7271 1.0484 0.7568 0.040 Uiso 1 1 calc GR . . . .
C24 C 0.86995(16) 0.97828(14) 0.60741(11) 0.0265(3) Uani 1 1 d . . . . .
H24A H 0.9375 1.0568 0.6639 0.040 Uiso 1 1 calc GR . . . .
H24B H 0.8274 1.0142 0.5475 0.040 Uiso 1 1 calc GR . . . .
H24C H 0.9259 0.9232 0.5811 0.040 Uiso 1 1 calc GR . . . .
C25 C 0.90211(12) 0.63012(13) 0.51939(9) 0.0185(2) Uani 1 1 d . . . . .
H25A H 0.8878 0.7101 0.4914 0.028 Uiso 1 1 calc GR . . . .
H25B H 0.9461 0.5844 0.4701 0.028 Uiso 1 1 calc GR . . . .
H25C H 0.9694 0.6628 0.5909 0.028 Uiso 1 1 calc GR . . . .
C26 C 0.68761(13) 0.29729(12) 0.52957(9) 0.0166(2) Uani 1 1 d . . . . .
H26A H 0.6771 0.2741 0.6010 0.025 Uiso 1 1 calc GR . . . .
H26B H 0.7770 0.2844 0.5118 0.025 Uiso 1 1 calc GR . . . .
H26C H 0.5989 0.2357 0.4753 0.025 Uiso 1 1 calc GR . . . .
N1 N 0.63602(10) 0.57619(9) 0.64247(7) 0.01160(17) Uani 1 1 d . . . . .
Al1 Al 0.70761(4) 0.49601(3) 0.53083(3) 0.01161(7) Uani 1 1 d . . . . .
P1 P 0.54469(3) 0.47297(3) 0.35068(2) 0.01069(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.4088(15) . ?
C1 C4 1.3914(16) . ?
C2 C3 1.4007(15) . ?
C2 C5 1.3943(16) . ?
C3 P1 1.8305(11) . ?
C4 C6 1.3920(17) . ?
C5 C6 1.3890(16) . ?
C7 C8 1.4020(16) . ?
C7 C11 1.3931(16) . ?
C8 C9 1.4031(15) . ?
C8 P1 1.8424(11) . ?
C9 C12 1.3939(17) . ?
C10 C11 1.3927(18) . ?
C10 C12 1.3856(18) . ?
C13 C15 1.4169(15) . ?
C13 C17 1.4162(15) . ?
C13 N1 1.4572(13) . ?
C14 C15 1.5233(16) . ?
C14 C23 1.5388(18) . ?
C14 C24 1.5405(18) . ?
C15 C18 1.4005(15) . ?
C16 C17 1.4021(15) . ?
C16 C19 1.3856(17) . ?
C17 C20 1.5210(16) . ?
C18 C19 1.3870(17) . ?
C20 C21 1.5386(17) . ?
C20 C22 1.5336(17) . ?
C25 Al1 1.9662(12) . ?
C26 Al1 1.9952(12) . ?
N1 Al1 1.9097(10) . ?
N1 P1 1.6746(10) 2_666 ?
Al1 P1 2.5080(5) . ?
P1 N1 1.6745(10) 2_666 ?

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
C4 C1 C3 120.35(10) . . ?
C5 C2 C3 121.14(10) . . ?
C1 C3 P1 124.19(8) . . ?
C2 C3 C1 118.25(10) . . ?
C2 C3 P1 117.03(8) . . ?
C1 C4 C6 120.53(10) . . ?
C6 C5 C2 119.87(11) . . ?
C5 C6 C4 119.80(11) . . ?
C11 C7 C8 121.04(11) . . ?
C7 C8 C9 118.39(10) . . ?
C7 C8 P1 118.23(8) . . ?
C9 C8 P1 123.12(9) . . ?
C12 C9 C8 120.42(11) . . ?
C12 C10 C11 120.00(11) . . ?
C10 C11 C7 119.69(11) . . ?
C10 C12 C9 120.43(11) . . ?
C15 C13 N1 119.32(9) . . ?
C17 C13 C15 120.10(10) . . ?
C17 C13 N1 120.58(10) . . ?
C15 C14 C23 112.48(10) . . ?
C15 C14 C24 111.37(10) . . ?
C23 C14 C24 108.72(10) . . ?
C13 C15 C14 123.80(10) . . ?
C18 C15 C13 118.43(10) . . ?
C18 C15 C14 117.77(10) . . ?
C19 C16 C17 121.35(10) . . ?
C13 C17 C20 122.84(9) . . ?
C16 C17 C13 118.88(10) . . ?
C16 C17 C20 118.27(10) . . ?
C19 C18 C15 121.85(11) . . ?
C16 C19 C18 119.32(10) . . ?
C17 C20 C21 110.26(9) . . ?
C17 C20 C22 112.55(10) . . ?
C22 C20 C21 110.78(10) . . ?
C13 N1 Al1 114.39(7) . . ?
C13 N1 P1 120.68(7) . 2_666 ?
P1 N1 Al1 124.09(5) 2_666 . ?
C25 Al1 C26 117.76(5) . . ?
C25 Al1 P1 102.44(4) . . ?
C26 Al1 P1 100.47(4) . . ?
N1 Al1 C25 109.35(5) . . ?
N1 Al1 C26 115.62(5) . . ?
N1 Al1 P1 109.69(3) . . ?
C3 P1 C8 99.10(5) . . ?
C3 P1 Al1 108.05(4) . . ?
C8 P1 Al1 112.44(4) . . ?
N1 P1 C3 111.46(5) 2_666 . ?
N1 P1 C8 113.76(5) 2_666 . ?
N1 P1 Al1 111.29(3) 2_666 . ?

_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_hz1440
_database_code_depnum_ccdc_archive 'CCDC 1528562'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT340_hz1440              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00437 Ang.
RESPONSE: Slight disorder was treated with anisotropic refinement resulting lower precision
;
# Added during the CSD deposition process: Thursday 19 January 2017 01:22 PM
# end Validation Reply Form

_audit_creation_date             2017-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H41 Al N O P'
_chemical_formula_sum            'C30 H41 Al N O P'
_chemical_formula_weight         489.59
_chemical_absolute_configuration ?
_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 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0650 0.0510 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.8330(12)
_cell_length_b                   10.0370(6)
_cell_length_c                   28.666(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2829.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2318
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.981
_cell_measurement_theta_min      3.102
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0683 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.8753.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            37996
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         2.900
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Nonius Kappa'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.724
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.941
_reflns_number_gt                5757
_reflns_number_total             6328
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Flack x determined using 2219 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+0.7586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1049
_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 Ternary CH refined with riding coordinates:
 C7(H7), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
P1 P 0.44510(7) 0.10531(6) 0.90159(2) 0.01604(15) Uani 1 1 d . . . . .
Al1 Al 0.17542(8) 0.13648(8) 0.95227(3) 0.01631(18) Uani 1 1 d . . . . .
O1 O 0.2359(2) 0.0641(2) 1.01124(6) 0.0216(4) Uani 1 1 d . . . . .
N1 N 0.2787(2) 0.0595(2) 0.90526(7) 0.0164(4) Uani 1 1 d . . . . .
C1 C 0.2184(3) -0.0424(3) 0.87640(9) 0.0175(5) Uani 1 1 d . . . . .
C2 C 0.1468(3) -0.0095(3) 0.83516(10) 0.0239(6) Uani 1 1 d . . . . .
C3 C 0.0934(3) -0.1129(4) 0.80822(10) 0.0341(8) Uani 1 1 d . . . . .
H3 H 0.0478 -0.0920 0.7799 0.041 Uiso 1 1 calc R . . . .
C4 C 0.1049(4) -0.2442(4) 0.82143(12) 0.0360(8) Uani 1 1 d . . . . .
H4 H 0.0696 -0.3129 0.8021 0.043 Uiso 1 1 calc R . . . .
C5 C 0.1681(3) -0.2753(3) 0.86285(11) 0.0298(7) Uani 1 1 d . . . . .
H5 H 0.1727 -0.3657 0.8725 0.036 Uiso 1 1 calc R . . . .
C6 C 0.2253(3) -0.1769(3) 0.89083(9) 0.0212(6) Uani 1 1 d . . . . .
C7 C 0.1231(3) 0.1330(3) 0.81993(10) 0.0287(7) Uani 1 1 d . . . . .
H7 H 0.1628 0.1930 0.8442 0.034 Uiso 1 1 calc R . . . .
C8 C 0.1939(4) 0.1633(4) 0.77348(11) 0.0388(8) Uani 1 1 d . . . . .
H8A H 0.2921 0.1502 0.7769 0.058 Uiso 1 1 calc GR . . . .
H8B H 0.1758 0.2559 0.7645 0.058 Uiso 1 1 calc GR . . . .
H8C H 0.1590 0.1034 0.7493 0.058 Uiso 1 1 calc GR . . . .
C9 C -0.0300(4) 0.1640(4) 0.81626(13) 0.0437(9) Uani 1 1 d . . . . .
H9A H -0.0707 0.1086 0.7918 0.066 Uiso 1 1 calc GR . . . .
H9B H -0.0425 0.2583 0.8084 0.066 Uiso 1 1 calc GR . . . .
H9C H -0.0742 0.1449 0.8462 0.066 Uiso 1 1 calc GR . . . .
C10 C 0.2878(3) -0.2173(3) 0.93697(10) 0.0265(7) Uani 1 1 d . . . . .
H10 H 0.3354 -0.1375 0.9500 0.032 Uiso 1 1 calc R . . . .
C11 C 0.1772(5) -0.2577(4) 0.97190(12) 0.0460(10) Uani 1 1 d . . . . .
H11A H 0.1109 -0.1852 0.9749 0.069 Uiso 1 1 calc GR . . . .
H11B H 0.2187 -0.2753 1.0024 0.069 Uiso 1 1 calc GR . . . .
H11C H 0.1311 -0.3382 0.9608 0.069 Uiso 1 1 calc GR . . . .
C12 C 0.3926(4) -0.3287(3) 0.93257(12) 0.0340(7) Uani 1 1 d . . . . .
H12A H 0.3474 -0.4107 0.9224 0.051 Uiso 1 1 calc GR . . . .
H12B H 0.4362 -0.3435 0.9629 0.051 Uiso 1 1 calc GR . . . .
H12C H 0.4616 -0.3033 0.9096 0.051 Uiso 1 1 calc GR . . . .
C13 C 0.5430(3) -0.0386(3) 0.88077(9) 0.0181(5) Uani 1 1 d . . . . .
C14 C 0.5130(3) -0.1111(3) 0.84027(9) 0.0211(6) Uani 1 1 d . . . . .
H14 H 0.4331 -0.0911 0.8230 0.025 Uiso 1 1 calc R . . . .
C15 C 0.5992(3) -0.2117(3) 0.82525(10) 0.0266(7) Uani 1 1 d . . . . .
H15 H 0.5776 -0.2610 0.7979 0.032 Uiso 1 1 calc R . . . .
C16 C 0.7168(3) -0.2408(3) 0.84994(11) 0.0318(7) Uani 1 1 d . . . . .
H16 H 0.7757 -0.3098 0.8396 0.038 Uiso 1 1 calc R . . . .
C17 C 0.7481(3) -0.1689(3) 0.88982(11) 0.0325(7) Uani 1 1 d . . . . .
H17 H 0.8293 -0.1877 0.9065 0.039 Uiso 1 1 calc R . . . .
C18 C 0.6613(3) -0.0699(3) 0.90528(10) 0.0236(6) Uani 1 1 d . . . . .
H18 H 0.6825 -0.0224 0.9330 0.028 Uiso 1 1 calc R . . . .
C19 C 0.4691(3) 0.2177(3) 0.85107(9) 0.0191(6) Uani 1 1 d . . . . .
C20 C 0.5709(3) 0.2023(3) 0.81744(9) 0.0232(6) Uani 1 1 d . . . . .
H20 H 0.6226 0.1224 0.8167 0.028 Uiso 1 1 calc R . . . .
C21 C 0.5976(3) 0.3024(3) 0.78505(10) 0.0304(7) Uani 1 1 d . . . . .
H21 H 0.6666 0.2898 0.7623 0.036 Uiso 1 1 calc R . . . .
C22 C 0.5249(4) 0.4195(3) 0.78582(10) 0.0315(7) Uani 1 1 d . . . . .
H22 H 0.5435 0.4877 0.7637 0.038 Uiso 1 1 calc R . . . .
C23 C 0.4245(4) 0.4371(3) 0.81908(10) 0.0304(7) Uani 1 1 d . . . . .
H23 H 0.3735 0.5175 0.8196 0.036 Uiso 1 1 calc R . . . .
C24 C 0.3980(3) 0.3387(3) 0.85151(10) 0.0261(6) Uani 1 1 d . . . . .
H24 H 0.3302 0.3534 0.8746 0.031 Uiso 1 1 calc R . . . .
C25 C 0.3774(3) 0.0585(4) 1.02601(10) 0.0313(7) Uani 1 1 d . . . . .
H25A H 0.4254 0.1417 1.0175 0.038 Uiso 1 1 calc R . . . .
H25B H 0.4245 -0.0176 1.0111 0.038 Uiso 1 1 calc R . . . .
C26 C 0.3733(3) 0.0413(4) 1.07834(10) 0.0351(8) Uani 1 1 d . . . . .
H26A H 0.3766 -0.0541 1.0870 0.042 Uiso 1 1 calc R . . . .
H26B H 0.4501 0.0884 1.0934 0.042 Uiso 1 1 calc R . . . .
C27 C 0.2393(4) 0.1026(5) 1.09199(11) 0.0506(11) Uani 1 1 d . . . . .
H27A H 0.2028 0.0595 1.1204 0.061 Uiso 1 1 calc R . . . .
H27B H 0.2501 0.1992 1.0981 0.061 Uiso 1 1 calc R . . . .
C28 C 0.1489(3) 0.0805(4) 1.05239(10) 0.0403(9) Uani 1 1 d . . . . .
H28A H 0.0872 0.1575 1.0482 0.048 Uiso 1 1 calc R . . . .
H28B H 0.0933 -0.0004 1.0574 0.048 Uiso 1 1 calc R . . . .
C29 C 0.2108(3) 0.3277(3) 0.96220(10) 0.0248(6) Uani 1 1 d . . . . .
H29A H 0.1733 0.3550 0.9924 0.037 Uiso 1 1 calc GR . . . .
H29B H 0.1677 0.3793 0.9373 0.037 Uiso 1 1 calc GR . . . .
H29C H 0.3091 0.3437 0.9619 0.037 Uiso 1 1 calc GR . . . .
C30 C -0.0138(3) 0.0745(3) 0.94839(10) 0.0247(6) Uani 1 1 d . . . . .
H30A H -0.0168 -0.0112 0.9320 0.037 Uiso 1 1 calc GR . . . .
H30B H -0.0683 0.1400 0.9313 0.037 Uiso 1 1 calc GR . . . .
H30C H -0.0508 0.0638 0.9799 0.037 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
P1 N1 1.703(2) . ?
P1 C13 1.836(3) . ?
P1 C19 1.851(3) . ?
Al1 O1 1.934(2) . ?
Al1 N1 1.856(2) . ?
Al1 C29 1.971(3) . ?
Al1 C30 1.965(3) . ?
O1 C25 1.455(4) . ?
O1 C28 1.466(3) . ?
N1 C1 1.443(3) . ?
C1 C2 1.415(4) . ?
C1 C6 1.414(4) . ?
C2 C3 1.396(4) . ?
C2 C7 1.513(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(4) . ?
C6 C10 1.514(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.533(4) . ?
C7 C9 1.541(5) . ?
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 H10 1.0000 . ?
C10 C11 1.533(5) . ?
C10 C12 1.525(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.401(4) . ?
C13 C18 1.394(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(4) . ?
C19 C24 1.401(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(4) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.510(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.506(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.459(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
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 P1 C13 108.14(12) . . ?
N1 P1 C19 109.58(12) . . ?
C13 P1 C19 99.13(12) . . ?
O1 Al1 C29 100.67(11) . . ?
O1 Al1 C30 102.82(11) . . ?
N1 Al1 O1 108.06(10) . . ?
N1 Al1 C29 114.44(12) . . ?
N1 Al1 C30 110.18(12) . . ?
C30 Al1 C29 118.93(13) . . ?
C25 O1 Al1 124.26(18) . . ?
C25 O1 C28 109.1(2) . . ?
C28 O1 Al1 118.78(19) . . ?
P1 N1 Al1 117.25(12) . . ?
C1 N1 P1 123.43(17) . . ?
C1 N1 Al1 119.13(17) . . ?
C2 C1 N1 121.2(2) . . ?
C6 C1 N1 119.3(2) . . ?
C6 C1 C2 119.4(3) . . ?
C1 C2 C7 122.6(3) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C7 119.0(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.9(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(3) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C10 122.1(2) . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C10 118.5(3) . . ?
C2 C7 H7 107.9 . . ?
C2 C7 C8 111.6(3) . . ?
C2 C7 C9 111.2(3) . . ?
C8 C7 H7 107.9 . . ?
C8 C7 C9 110.1(3) . . ?
C9 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 107.5 . . ?
C6 C10 C11 110.7(3) . . ?
C6 C10 C12 113.5(2) . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C12 C10 C11 109.9(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 124.6(2) . . ?
C18 C13 P1 116.8(2) . . ?
C18 C13 C14 118.4(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C20 C19 P1 124.3(2) . . ?
C20 C19 C24 117.3(3) . . ?
C24 C19 P1 117.3(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.3 . . ?
C23 C24 C19 121.3(3) . . ?
C23 C24 H24 119.3 . . ?
O1 C25 H25A 110.6 . . ?
O1 C25 H25B 110.6 . . ?
O1 C25 C26 105.5(2) . . ?
H25A C25 H25B 108.8 . . ?
C26 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
C25 C26 H26A 111.0 . . ?
C25 C26 H26B 111.0 . . ?
H26A C26 H26B 109.0 . . ?
C27 C26 C25 103.6(3) . . ?
C27 C26 H26A 111.0 . . ?
C27 C26 H26B 111.0 . . ?
C26 C27 H27A 110.6 . . ?
C26 C27 H27B 110.6 . . ?
H27A C27 H27B 108.8 . . ?
C28 C27 C26 105.6(3) . . ?
C28 C27 H27A 110.6 . . ?
C28 C27 H27B 110.6 . . ?
O1 C28 H28A 110.4 . . ?
O1 C28 H28B 110.4 . . ?
C27 C28 O1 106.7(3) . . ?
C27 C28 H28A 110.4 . . ?
C27 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
Al1 C29 H29A 109.5 . . ?
Al1 C29 H29B 109.5 . . ?
Al1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Al1 C30 H30A 109.5 . . ?
Al1 C30 H30B 109.5 . . ?
Al1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_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_hz1408_last_sx
_database_code_depnum_ccdc_archive 'CCDC 1528563'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_hz1408_last_sx      
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: Very air-sensitive and poor quality crystal 
;
_vrf_PLAT020_hz1408_last_sx      
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.142 Report
RESPONSE: Very air-sensitive and poor quality crystal
;
_vrf_PLAT213_hz1408_last_sx      
;
PROBLEM: Atom C30A            has ADP max/min Ratio .....        3.8 prolat
RESPONSE: The SMe group is disordered and this was modeled
;
_vrf_PLAT220_hz1408_last_sx      
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        3.2 Ratio
RESPONSE: The SMe group is disordered and this was modeled
;
_vrf_PLAT340_hz1408_last_sx      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00596 Ang.
RESPONSE: Due to disorder
;
# Added during the CSD deposition process: Thursday 19 January 2017 01:23 PM
# end Validation Reply Form

_audit_creation_date             2017-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H41 Al N P S)'
_chemical_formula_sum            'C60 H82 Al2 N2 P2 S2'
_chemical_formula_weight         1011.29
_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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_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                   9.296(2)
_cell_length_b                   16.751(3)
_cell_length_c                   18.941(5)
_cell_angle_alpha                88.25(2)
_cell_angle_beta                 89.542(16)
_cell_angle_gamma                80.584(16)
_cell_volume                     2908.3(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2196
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.176
_cell_measurement_theta_min      2.959
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0959 before and 0.0787 after correction.
The Ratio of minimum to maximum transmission is 0.8131.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1416
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63838
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.565
_diffrn_reflns_theta_min         2.711
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa Nonius'
_diffrn_measurement_method       ?
_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                7292
_reflns_number_total             12047
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         12047
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0743
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+6.8927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1645
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 S1A, S1B, C30B, C30A, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H29C)=Sof(H29D)=Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(S1B)=1-FVAR(1)
 Sof(H29A)=Sof(H29B)=Sof(S1A)=Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C28(H28), C37(H37), C40(H40), C58(H58)
4.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C29(H29A,H29B), C29(H29C,H29D), C57(H57A,H57B), C59(H59A,H59B)
4.c Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C55(H55A,H55B,H55C), C56(H56A,
 H56B,H56C), C60(H60A,H60B,H60C)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C33(H33), C34(H34), C35(H35),
  C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51),
 C52(H52), C53(H53), C54(H54)
4.e Idealised Me refined as rotating group:
 C30A(H30A,H30B,H30C), C30B(H30D,H30E,H30F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.7475(4) 0.7547(2) 0.3914(2) 0.0242(8) Uani 1 1 d . . . . .
C2 C 0.7566(4) 0.7004(2) 0.4499(2) 0.0298(9) Uani 1 1 d . . . . .
C3 C 0.8267(5) 0.7187(3) 0.5107(2) 0.0373(11) Uani 1 1 d . . . . .
H3 H 0.8305 0.6831 0.5509 0.045 Uiso 1 1 calc R . . . .
C4 C 0.8907(5) 0.7872(3) 0.5139(2) 0.0405(11) Uani 1 1 d . . . . .
H4 H 0.9376 0.7988 0.5559 0.049 Uiso 1 1 calc R . . . .
C5 C 0.8855(5) 0.8392(3) 0.4549(2) 0.0342(10) Uani 1 1 d . . . . .
H5 H 0.9324 0.8854 0.4565 0.041 Uiso 1 1 calc R . . . .
C6 C 0.8132(4) 0.8248(2) 0.3938(2) 0.0260(9) Uani 1 1 d . . . . .
C7 C 0.6977(5) 0.6211(2) 0.4498(2) 0.0338(10) Uani 1 1 d . . . . .
H7 H 0.6554 0.6159 0.4021 0.041 Uiso 1 1 calc R . . . .
C8 C 0.8180(5) 0.5491(3) 0.4624(3) 0.0477(13) Uani 1 1 d . . . . .
H8A H 0.7773 0.4988 0.4599 0.072 Uiso 1 1 calc GR . . . .
H8B H 0.8603 0.5523 0.5093 0.072 Uiso 1 1 calc GR . . . .
H8C H 0.8939 0.5497 0.4263 0.072 Uiso 1 1 calc GR . . . .
C9 C 0.5748(5) 0.6191(3) 0.5052(3) 0.0472(13) Uani 1 1 d . . . . .
H9A H 0.5323 0.5698 0.5001 0.071 Uiso 1 1 calc GR . . . .
H9B H 0.4991 0.6666 0.4978 0.071 Uiso 1 1 calc GR . . . .
H9C H 0.6153 0.6196 0.5528 0.071 Uiso 1 1 calc GR . . . .
C10 C 0.8103(4) 0.8871(2) 0.3331(2) 0.0287(9) Uani 1 1 d . . . . .
H10 H 0.7559 0.8686 0.2930 0.034 Uiso 1 1 calc R . . . .
C11 C 0.7311(5) 0.9707(2) 0.3539(2) 0.0379(11) Uani 1 1 d . . . . .
H11A H 0.7202 1.0072 0.3122 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.7879 0.9925 0.3899 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.6345 0.9658 0.3730 0.057 Uiso 1 1 calc GR . . . .
C12 C 0.9639(5) 0.8944(3) 0.3070(3) 0.0423(11) Uani 1 1 d . . . . .
H12A H 0.9574 0.9323 0.2663 0.063 Uiso 1 1 calc GR . . . .
H12B H 1.0145 0.8412 0.2932 0.063 Uiso 1 1 calc GR . . . .
H12C H 1.0181 0.9146 0.3450 0.063 Uiso 1 1 calc GR . . . .
C13 C 0.4290(4) 0.8587(2) 0.3642(2) 0.0243(8) Uani 1 1 d . . . . .
C14 C 0.4352(4) 0.8575(2) 0.4379(2) 0.0307(9) Uani 1 1 d . . . . .
H14 H 0.4747 0.8091 0.4632 0.037 Uiso 1 1 calc R . . . .
C15 C 0.3835(5) 0.9271(3) 0.4741(2) 0.0412(11) Uani 1 1 d . . . . .
H15 H 0.3884 0.9264 0.5242 0.049 Uiso 1 1 calc R . . . .
C16 C 0.3251(5) 0.9973(3) 0.4378(3) 0.0440(12) Uani 1 1 d . . . . .
H16 H 0.2900 1.0447 0.4632 0.053 Uiso 1 1 calc R . . . .
C17 C 0.3170(5) 0.9995(3) 0.3651(3) 0.0401(11) Uani 1 1 d . . . . .
H17 H 0.2761 1.0481 0.3405 0.048 Uiso 1 1 calc R . . . .
C18 C 0.3694(4) 0.9300(2) 0.3279(2) 0.0306(9) Uani 1 1 d . . . . .
H18 H 0.3644 0.9312 0.2778 0.037 Uiso 1 1 calc R . . . .
C19 C 0.3826(4) 0.6953(2) 0.3452(2) 0.0247(8) Uani 1 1 d . . . . .
C20 C 0.2485(4) 0.7170(2) 0.3779(2) 0.0287(9) Uani 1 1 d . . . . .
H20 H 0.2177 0.7713 0.3914 0.034 Uiso 1 1 calc R . . . .
C21 C 0.1589(5) 0.6591(3) 0.3909(2) 0.0357(10) Uani 1 1 d . . . . .
H21 H 0.0665 0.6741 0.4127 0.043 Uiso 1 1 calc R . . . .
C22 C 0.2038(5) 0.5802(3) 0.3722(2) 0.0367(10) Uani 1 1 d . . . . .
H22 H 0.1418 0.5411 0.3811 0.044 Uiso 1 1 calc R . . . .
C23 C 0.3360(5) 0.5574(3) 0.3410(2) 0.0366(10) Uani 1 1 d . . . . .
H23 H 0.3665 0.5026 0.3288 0.044 Uiso 1 1 calc R . . . .
C24 C 0.4259(5) 0.6142(2) 0.3270(2) 0.0320(10) Uani 1 1 d . . . . .
H24 H 0.5177 0.5982 0.3048 0.038 Uiso 1 1 calc R . . . .
C25 C 0.9308(5) 0.7228(3) 0.2064(2) 0.0422(11) Uani 1 1 d . . . . .
H25A H 0.9015 0.7799 0.1923 0.063 Uiso 1 1 calc GR . . . .
H25B H 0.9684 0.6920 0.1652 0.063 Uiso 1 1 calc GR . . . .
H25C H 1.0071 0.7180 0.2424 0.063 Uiso 1 1 calc GR . . . .
C26 C 0.8136(6) 0.5611(3) 0.2648(3) 0.0461(12) Uani 1 1 d . . . . .
H26A H 0.7359 0.5417 0.2923 0.069 Uiso 1 1 calc GR . . . .
H26B H 0.9048 0.5503 0.2915 0.069 Uiso 1 1 calc GR . . . .
H26C H 0.8265 0.5331 0.2199 0.069 Uiso 1 1 calc GR . . . .
C27 C 0.5749(5) 0.7116(3) 0.1895(2) 0.0326(10) Uani 1 1 d . . . . .
H27A H 0.5995 0.7275 0.1407 0.039 Uiso 1 1 calc R . . . .
H27B H 0.5229 0.6647 0.1871 0.039 Uiso 1 1 calc R . . . .
C28 C 0.4752(4) 0.7820(2) 0.2230(2) 0.0282(9) Uani 1 1 d . . . . .
H28 H 0.5150 0.8323 0.2093 0.034 Uiso 1 1 calc R . . . .
C29 C 0.3160(5) 0.7954(3) 0.1989(2) 0.0354(10) Uani 1 1 d . U . . .
H29A H 0.2543 0.8344 0.2292 0.043 Uiso 0.705(10) 1 calc R . P A 1
H29B H 0.2770 0.7438 0.1999 0.043 Uiso 0.705(10) 1 calc R . P A 1
H29C H 0.2654 0.8413 0.2262 0.043 Uiso 0.295(10) 1 calc R . P A 2
H29D H 0.2760 0.7470 0.2158 0.043 Uiso 0.295(10) 1 calc R . P A 2
C31 C 1.3242(4) 0.3112(2) 0.10189(19) 0.0230(8) Uani 1 1 d . . . . .
C32 C 1.3172(4) 0.3955(2) 0.0883(2) 0.0265(9) Uani 1 1 d . . . . .
C33 C 1.2727(4) 0.4270(3) 0.0215(2) 0.0324(10) Uani 1 1 d . . . . .
H33 H 1.2702 0.4831 0.0115 0.039 Uiso 1 1 calc R . . . .
C34 C 1.2322(5) 0.3792(3) -0.0306(2) 0.0371(11) Uani 1 1 d . . . . .
H34 H 1.2042 0.4018 -0.0760 0.044 Uiso 1 1 calc R . . . .
C35 C 1.2331(4) 0.2985(3) -0.0156(2) 0.0327(10) Uani 1 1 d . . . . .
H35 H 1.2026 0.2661 -0.0510 0.039 Uiso 1 1 calc R . . . .
C36 C 1.2773(4) 0.2625(2) 0.0496(2) 0.0269(9) Uani 1 1 d . . . . .
C37 C 1.3547(4) 0.4542(2) 0.1415(2) 0.0313(9) Uani 1 1 d . . . . .
H37 H 1.3884 0.4229 0.1858 0.038 Uiso 1 1 calc R . . . .
C38 C 1.4773(5) 0.4996(3) 0.1152(3) 0.0415(11) Uani 1 1 d . . . . .
H38A H 1.5071 0.5312 0.1536 0.062 Uiso 1 1 calc GR . . . .
H38B H 1.4417 0.5360 0.0754 0.062 Uiso 1 1 calc GR . . . .
H38C H 1.5609 0.4604 0.0999 0.062 Uiso 1 1 calc GR . . . .
C39 C 1.2190(5) 0.5165(3) 0.1592(3) 0.0411(11) Uani 1 1 d . . . . .
H39A H 1.2441 0.5528 0.1951 0.062 Uiso 1 1 calc GR . . . .
H39B H 1.1415 0.4881 0.1773 0.062 Uiso 1 1 calc GR . . . .
H39C H 1.1850 0.5481 0.1164 0.062 Uiso 1 1 calc GR . . . .
C40 C 1.2763(5) 0.1725(3) 0.0613(2) 0.0350(10) Uani 1 1 d . . . . .
H40 H 1.2990 0.1582 0.1121 0.042 Uiso 1 1 calc R . . . .
C41 C 1.1254(5) 0.1516(3) 0.0453(3) 0.0509(13) Uani 1 1 d . . . . .
H41A H 1.1232 0.0950 0.0592 0.076 Uiso 1 1 calc GR . . . .
H41B H 1.1057 0.1597 -0.0054 0.076 Uiso 1 1 calc GR . . . .
H41C H 1.0509 0.1870 0.0718 0.076 Uiso 1 1 calc GR . . . .
C42 C 1.3921(5) 0.1222(3) 0.0160(3) 0.0462(12) Uani 1 1 d . . . . .
H42A H 1.3844 0.0647 0.0221 0.069 Uiso 1 1 calc GR . . . .
H42B H 1.4892 0.1307 0.0307 0.069 Uiso 1 1 calc GR . . . .
H42C H 1.3769 0.1389 -0.0338 0.069 Uiso 1 1 calc GR . . . .
C43 C 1.6673(4) 0.3009(2) 0.1349(2) 0.0276(9) Uani 1 1 d . . . . .
C44 C 1.6752(4) 0.2942(2) 0.0624(2) 0.0317(9) Uani 1 1 d . . . . .
H44 H 1.6113 0.2647 0.0392 0.038 Uiso 1 1 calc R . . . .
C45 C 1.7754(5) 0.3300(3) 0.0229(3) 0.0393(11) Uani 1 1 d . . . . .
H45 H 1.7797 0.3252 -0.0269 0.047 Uiso 1 1 calc R . . . .
C46 C 1.8685(5) 0.3725(3) 0.0566(3) 0.0463(13) Uani 1 1 d . . . . .
H46 H 1.9381 0.3963 0.0299 0.056 Uiso 1 1 calc R . . . .
C47 C 1.8613(5) 0.3805(3) 0.1287(3) 0.0436(12) Uani 1 1 d . . . . .
H47 H 1.9252 0.4103 0.1515 0.052 Uiso 1 1 calc R . . . .
C48 C 1.7612(5) 0.3455(3) 0.1680(3) 0.0367(10) Uani 1 1 d . . . . .
H48 H 1.7559 0.3516 0.2177 0.044 Uiso 1 1 calc R . . . .
C49 C 1.6164(4) 0.1407(2) 0.1659(2) 0.0275(9) Uani 1 1 d . . . . .
C50 C 1.5305(5) 0.0813(2) 0.1802(2) 0.0327(10) Uani 1 1 d . . . . .
H50 H 1.4350 0.0960 0.1988 0.039 Uiso 1 1 calc R . . . .
C51 C 1.5841(5) 0.0008(3) 0.1671(3) 0.0427(11) Uani 1 1 d . . . . .
H51 H 1.5241 -0.0393 0.1759 0.051 Uiso 1 1 calc R . . . .
C52 C 1.7234(6) -0.0214(3) 0.1417(3) 0.0450(12) Uani 1 1 d . . . . .
H52 H 1.7596 -0.0766 0.1330 0.054 Uiso 1 1 calc R . . . .
C53 C 1.8106(5) 0.0368(3) 0.1288(3) 0.0455(12) Uani 1 1 d . . . . .
H53 H 1.9070 0.0214 0.1114 0.055 Uiso 1 1 calc R . . . .
C54 C 1.7582(5) 0.1174(3) 0.1410(3) 0.0382(11) Uani 1 1 d . . . . .
H54 H 1.8191 0.1571 0.1324 0.046 Uiso 1 1 calc R . . . .
C55 C 1.1227(5) 0.1812(3) 0.2388(2) 0.0406(11) Uani 1 1 d . . . . .
H55A H 1.1782 0.1312 0.2206 0.061 Uiso 1 1 calc GR . . . .
H55B H 1.0475 0.2042 0.2046 0.061 Uiso 1 1 calc GR . . . .
H55C H 1.0764 0.1693 0.2837 0.061 Uiso 1 1 calc GR . . . .
C56 C 1.1479(5) 0.3636(3) 0.2885(2) 0.0406(11) Uani 1 1 d . . . . .
H56A H 1.2153 0.4024 0.2937 0.061 Uiso 1 1 calc GR . . . .
H56B H 1.1033 0.3539 0.3344 0.061 Uiso 1 1 calc GR . . . .
H56C H 1.0716 0.3857 0.2546 0.061 Uiso 1 1 calc GR . . . .
C57 C 1.4352(4) 0.2200(3) 0.3123(2) 0.0316(9) Uani 1 1 d . . . . .
H57A H 1.4188 0.2380 0.3614 0.038 Uiso 1 1 calc R . . . .
H57B H 1.4548 0.1601 0.3133 0.038 Uiso 1 1 calc R . . . .
C58 C 1.5675(4) 0.2535(2) 0.2801(2) 0.0271(9) Uani 1 1 d . . . . .
H58 H 1.5568 0.3122 0.2911 0.033 Uiso 1 1 calc R . . . .
C59 C 1.7167(4) 0.2113(3) 0.3078(2) 0.0331(10) Uani 1 1 d . . . . .
H59A H 1.7944 0.2318 0.2801 0.040 Uiso 1 1 calc R . . . .
H59B H 1.7260 0.1525 0.2999 0.040 Uiso 1 1 calc R . . . .
N1 N 0.6722(3) 0.73843(18) 0.32772(16) 0.0234(7) Uani 1 1 d . . . . .
N2 N 1.3757(3) 0.27557(18) 0.16994(16) 0.0227(7) Uani 1 1 d . . . . .
Al3 Al 1.25635(13) 0.26020(8) 0.25393(6) 0.0285(3) Uani 1 1 d . . . . .
Al4 Al 0.76000(14) 0.67936(8) 0.24556(7) 0.0295(3) Uani 1 1 d . . . . .
P1 P 0.49832(11) 0.76778(6) 0.31813(5) 0.0220(2) Uani 1 1 d . . . . .
P2 P 1.54808(11) 0.24582(6) 0.18510(5) 0.0228(2) Uani 1 1 d . . . . .
S2 S 1.74471(13) 0.22628(8) 0.40063(6) 0.0434(3) Uani 1 1 d . . . . .
C60 C 1.7701(6) 0.3301(3) 0.3976(3) 0.0540(14) Uani 1 1 d . . . . .
H60A H 1.7953 0.3458 0.4448 0.081 Uiso 1 1 calc GR . . . .
H60B H 1.6798 0.3644 0.3818 0.081 Uiso 1 1 calc GR . . . .
H60C H 1.8492 0.3368 0.3645 0.081 Uiso 1 1 calc GR . . . .
S1A S 0.3241(3) 0.8361(2) 0.10831(11) 0.0450(9) Uani 0.705(10) 1 d . U P A 1
C30A C 0.1373(8) 0.8742(7) 0.0971(4) 0.078(4) Uani 0.705(10) 1 d . U P A 1
H30A H 0.1220 0.9022 0.0510 0.118 Uiso 0.705(10) 1 calc GR . P A 1
H30B H 0.1044 0.9122 0.1345 0.118 Uiso 0.705(10) 1 calc GR . P A 1
H30C H 0.0816 0.8293 0.0998 0.118 Uiso 0.705(10) 1 calc GR . P A 1
C30B C 0.257(3) 0.9184(12) 0.1068(11) 0.074(7) Uani 0.295(10) 1 d . U P A 2
H30D H 0.2118 0.9411 0.1503 0.111 Uiso 0.295(10) 1 calc GR . P A 2
H30E H 0.2025 0.9446 0.0659 0.111 Uiso 0.295(10) 1 calc GR . P A 2
H30F H 0.3581 0.9278 0.1040 0.111 Uiso 0.295(10) 1 calc GR . P A 2
S1B S 0.2534(14) 0.8151(4) 0.1072(3) 0.055(2) Uani 0.295(10) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.407(5) . ?
C1 C6 1.411(5) . ?
C1 N1 1.455(5) . ?
C2 C3 1.394(6) . ?
C2 C7 1.517(6) . ?
C3 C4 1.380(6) . ?
C4 C5 1.391(6) . ?
C5 C6 1.391(6) . ?
C6 C10 1.525(5) . ?
C7 C8 1.519(6) . ?
C7 C9 1.549(6) . ?
C10 C11 1.534(6) . ?
C10 C12 1.530(6) . ?
C13 C14 1.397(5) . ?
C13 C18 1.394(5) . ?
C13 P1 1.803(4) . ?
C14 C15 1.386(6) . ?
C15 C16 1.378(7) . ?
C16 C17 1.379(7) . ?
C17 C18 1.396(6) . ?
C19 C20 1.386(5) . ?
C19 C24 1.406(5) . ?
C19 P1 1.809(4) . ?
C20 C21 1.394(6) . ?
C21 C22 1.376(6) . ?
C22 C23 1.362(6) . ?
C23 C24 1.384(6) . ?
C25 Al4 1.982(4) . ?
C26 Al4 1.985(5) . ?
C27 C28 1.527(5) . ?
C27 Al4 2.018(4) . ?
C28 C29 1.532(6) . ?
C28 P1 1.820(4) . ?
C29 S1A 1.832(5) . ?
C29 S1B 1.839(7) . ?
C31 C32 1.418(5) . ?
C31 C36 1.418(5) . ?
C31 N2 1.455(5) . ?
C32 C33 1.396(6) . ?
C32 C37 1.511(6) . ?
C33 C34 1.381(6) . ?
C34 C35 1.370(6) . ?
C35 C36 1.393(6) . ?
C36 C40 1.519(6) . ?
C37 C38 1.541(6) . ?
C37 C39 1.542(6) . ?
C40 C41 1.534(6) . ?
C40 C42 1.529(6) . ?
C43 C44 1.382(6) . ?
C43 C48 1.400(6) . ?
C43 P2 1.803(4) . ?
C44 C45 1.389(6) . ?
C45 C46 1.378(7) . ?
C46 C47 1.376(7) . ?
C47 C48 1.381(6) . ?
C49 C50 1.393(6) . ?
C49 C54 1.394(6) . ?
C49 P2 1.819(4) . ?
C50 C51 1.388(6) . ?
C51 C52 1.375(7) . ?
C52 C53 1.381(7) . ?
C53 C54 1.385(6) . ?
C55 Al3 1.986(4) . ?
C56 Al3 1.984(5) . ?
C57 C58 1.547(5) . ?
C57 Al3 2.014(4) . ?
C58 C59 1.539(5) . ?
C58 P2 1.820(4) . ?
C59 S2 1.812(4) . ?
N1 Al4 1.969(3) . ?
N1 P1 1.621(3) . ?
N2 Al3 1.967(3) . ?
N2 P2 1.623(3) . ?
S2 C60 1.792(5) . ?
S1A C30A 1.761(8) . ?
C30B S1B 1.74(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.2(4) . . ?
C2 C1 N1 120.2(3) . . ?
C6 C1 N1 119.6(3) . . ?
C1 C2 C7 123.4(4) . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 C7 117.9(4) . . ?
C4 C3 C2 121.7(4) . . ?
C3 C4 C5 119.1(4) . . ?
C4 C5 C6 121.4(4) . . ?
C1 C6 C10 124.2(4) . . ?
C5 C6 C1 118.8(4) . . ?
C5 C6 C10 117.0(4) . . ?
C2 C7 C8 111.5(4) . . ?
C2 C7 C9 111.7(4) . . ?
C8 C7 C9 109.8(4) . . ?
C6 C10 C11 111.7(3) . . ?
C6 C10 C12 111.8(3) . . ?
C12 C10 C11 109.2(3) . . ?
C14 C13 P1 119.1(3) . . ?
C18 C13 C14 119.5(4) . . ?
C18 C13 P1 121.4(3) . . ?
C15 C14 C13 119.8(4) . . ?
C16 C15 C14 120.4(4) . . ?
C15 C16 C17 120.6(4) . . ?
C16 C17 C18 119.6(4) . . ?
C13 C18 C17 120.1(4) . . ?
C20 C19 C24 118.6(4) . . ?
C20 C19 P1 123.2(3) . . ?
C24 C19 P1 118.0(3) . . ?
C19 C20 C21 119.9(4) . . ?
C22 C21 C20 120.3(4) . . ?
C23 C22 C21 120.7(4) . . ?
C22 C23 C24 120.0(4) . . ?
C23 C24 C19 120.6(4) . . ?
C28 C27 Al4 111.2(3) . . ?
C27 C28 C29 115.5(3) . . ?
C27 C28 P1 106.5(3) . . ?
C29 C28 P1 114.0(3) . . ?
C28 C29 S1A 103.7(3) . . ?
C28 C29 S1B 125.5(5) . . ?
C32 C31 C36 119.6(4) . . ?
C32 C31 N2 120.0(3) . . ?
C36 C31 N2 120.4(3) . . ?
C31 C32 C37 124.4(4) . . ?
C33 C32 C31 118.4(4) . . ?
C33 C32 C37 117.2(4) . . ?
C34 C33 C32 122.1(4) . . ?
C35 C34 C33 118.9(4) . . ?
C34 C35 C36 122.4(4) . . ?
C31 C36 C40 122.7(4) . . ?
C35 C36 C31 118.5(4) . . ?
C35 C36 C40 118.8(4) . . ?
C32 C37 C38 112.4(4) . . ?
C32 C37 C39 110.4(3) . . ?
C38 C37 C39 109.0(3) . . ?
C36 C40 C41 110.8(4) . . ?
C36 C40 C42 111.2(4) . . ?
C42 C40 C41 109.9(4) . . ?
C44 C43 C48 118.8(4) . . ?
C44 C43 P2 119.5(3) . . ?
C48 C43 P2 121.6(3) . . ?
C43 C44 C45 120.8(4) . . ?
C46 C45 C44 119.5(4) . . ?
C47 C46 C45 120.5(4) . . ?
C46 C47 C48 120.1(4) . . ?
C47 C48 C43 120.3(4) . . ?
C50 C49 C54 118.9(4) . . ?
C50 C49 P2 120.2(3) . . ?
C54 C49 P2 120.8(3) . . ?
C51 C50 C49 120.2(4) . . ?
C52 C51 C50 120.4(4) . . ?
C51 C52 C53 119.9(4) . . ?
C52 C53 C54 120.3(4) . . ?
C53 C54 C49 120.3(4) . . ?
C58 C57 Al3 109.6(3) . . ?
C57 C58 P2 104.7(3) . . ?
C59 C58 C57 114.7(3) . . ?
C59 C58 P2 113.0(3) . . ?
C58 C59 S2 113.6(3) . . ?
C1 N1 Al4 126.5(2) . . ?
C1 N1 P1 121.5(2) . . ?
P1 N1 Al4 111.99(17) . . ?
C31 N2 Al3 126.9(2) . . ?
C31 N2 P2 121.4(2) . . ?
P2 N2 Al3 111.66(17) . . ?
C55 Al3 C57 116.23(19) . . ?
C56 Al3 C55 111.0(2) . . ?
C56 Al3 C57 111.9(2) . . ?
N2 Al3 C55 112.27(17) . . ?
N2 Al3 C56 112.65(17) . . ?
N2 Al3 C57 91.58(15) . . ?
C25 Al4 C26 109.6(2) . . ?
C25 Al4 C27 114.5(2) . . ?
C26 Al4 C27 114.3(2) . . ?
N1 Al4 C25 113.13(17) . . ?
N1 Al4 C26 113.12(17) . . ?
N1 Al4 C27 91.23(15) . . ?
C13 P1 C19 105.40(18) . . ?
C13 P1 C28 111.82(19) . . ?
C19 P1 C28 105.84(18) . . ?
N1 P1 C13 113.64(17) . . ?
N1 P1 C19 116.14(17) . . ?
N1 P1 C28 103.86(18) . . ?
C43 P2 C49 103.51(18) . . ?
C43 P2 C58 112.94(19) . . ?
C49 P2 C58 105.71(18) . . ?
N2 P2 C43 114.37(18) . . ?
N2 P2 C49 115.37(18) . . ?
N2 P2 C58 104.86(17) . . ?
C60 S2 C59 100.2(2) . . ?
C30A S1A C29 98.3(3) . . ?
C30B S1B C29 95.6(8) . . ?

_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_hz1429
_database_code_depnum_ccdc_archive 'CCDC 1528564'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_hz1429              
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        5.6 Ratio
RESPONSE: Due to disorder in the long alkyl chain which was treated by refinement with enlarged anisotropy
;
_vrf_PLAT222_hz1429              
;
PROBLEM: Non-Solvent Resd 1   H Uiso(max)/Uiso(min) Range        5.6 Ratio
RESPONSE: Due to disorder in the long alkyl chain which was treated by refinement with enlarged anisotropy
;
_vrf_PLAT340_hz1429              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00477 Ang.
RESPONSE: Due to disorder in the long alkyl chain which was treated by refinement with enlarged anisotropy
;
# Added during the CSD deposition process: Thursday 19 January 2017 01:23 PM
# end Validation Reply Form

_audit_creation_date             2017-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H45 Al N P, C6 H6'
_chemical_formula_sum            'C38 H51 Al N P'
_chemical_formula_weight         579.74
_chemical_absolute_configuration ?
_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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   9.2920(8)
_cell_length_b                   17.6330(13)
_cell_length_c                   20.6320(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3380.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1049
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.832
_cell_measurement_theta_min      3.219
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1036 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.8830.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43346
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         3.039
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa Nonius'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                6601
_reflns_number_total             7598
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Flack x determined using 2758 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         7598
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+0.9140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1043
_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 Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
2.c Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C32(H32A,H32B,H32C)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C33(H33), C34(H34), C35(H35),
  C36(H36), C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
P1 P 0.12817(7) 0.72697(4) 0.80494(3) 0.01419(15) Uani 1 1 d . . . . .
Al1 Al 0.42242(10) 0.66672(5) 0.78115(4) 0.0192(2) Uani 1 1 d . . . . .
N1 N 0.2852(3) 0.71938(13) 0.83865(11) 0.0155(5) Uani 1 1 d . . . . .
C1 C 0.3218(3) 0.74560(16) 0.90313(14) 0.0148(6) Uani 1 1 d . . . . .
C2 C 0.3890(3) 0.81725(17) 0.91192(14) 0.0171(6) Uani 1 1 d . . . . .
C3 C 0.4349(3) 0.83775(18) 0.97404(15) 0.0216(6) Uani 1 1 d . . . . .
H3 H 0.4810 0.8853 0.9800 0.026 Uiso 1 1 calc R . . . .
C4 C 0.4155(3) 0.79123(18) 1.02680(15) 0.0223(7) Uani 1 1 d . . . . .
H4 H 0.4475 0.8065 1.0685 0.027 Uiso 1 1 calc R . . . .
C5 C 0.3487(3) 0.72186(18) 1.01816(15) 0.0213(6) Uani 1 1 d . . . . .
H5 H 0.3343 0.6899 1.0546 0.026 Uiso 1 1 calc R . . . .
C6 C 0.3020(3) 0.69760(16) 0.95738(14) 0.0169(6) Uani 1 1 d . . . . .
C7 C 0.4088(3) 0.87323(17) 0.85717(15) 0.0197(6) Uani 1 1 d . . . . .
H7 H 0.3930 0.8456 0.8154 0.024 Uiso 1 1 calc R . . . .
C8 C 0.5595(4) 0.9085(2) 0.85507(18) 0.0315(8) Uani 1 1 d . . . . .
H8A H 0.5709 0.9374 0.8148 0.047 Uiso 1 1 calc GR . . . .
H8B H 0.6321 0.8683 0.8569 0.047 Uiso 1 1 calc GR . . . .
H8C H 0.5718 0.9425 0.8922 0.047 Uiso 1 1 calc GR . . . .
C9 C 0.2955(4) 0.93677(18) 0.86192(17) 0.0284(7) Uani 1 1 d . . . . .
H9A H 0.3068 0.9716 0.8252 0.043 Uiso 1 1 calc GR . . . .
H9B H 0.3088 0.9647 0.9026 0.043 Uiso 1 1 calc GR . . . .
H9C H 0.1989 0.9145 0.8610 0.043 Uiso 1 1 calc GR . . . .
C10 C 0.2339(3) 0.61967(17) 0.95397(15) 0.0220(7) Uani 1 1 d . . . . .
H10 H 0.2043 0.6098 0.9081 0.026 Uiso 1 1 calc R . . . .
C11 C 0.3396(4) 0.5574(2) 0.97478(19) 0.0354(8) Uani 1 1 d . . . . .
H11A H 0.2957 0.5076 0.9678 0.053 Uiso 1 1 calc GR . . . .
H11B H 0.3629 0.5636 1.0208 0.053 Uiso 1 1 calc GR . . . .
H11C H 0.4279 0.5614 0.9490 0.053 Uiso 1 1 calc GR . . . .
C12 C 0.0988(4) 0.6156(2) 0.99733(17) 0.0327(8) Uani 1 1 d . . . . .
H12A H 0.0491 0.5674 0.9900 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.0341 0.6577 0.9866 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.1274 0.6193 1.0429 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.0957(3) 0.81520(16) 0.76144(14) 0.0171(6) Uani 1 1 d . . . . .
C14 C -0.0389(3) 0.85115(18) 0.76183(15) 0.0206(6) Uani 1 1 d . . . . .
H14 H -0.1156 0.8302 0.7864 0.025 Uiso 1 1 calc R . . . .
C15 C -0.0608(4) 0.91716(19) 0.72661(16) 0.0263(7) Uani 1 1 d . . . . .
H15 H -0.1519 0.9415 0.7278 0.032 Uiso 1 1 calc R . . . .
C16 C 0.0492(4) 0.94769(18) 0.68977(16) 0.0266(7) Uani 1 1 d . . . . .
H16 H 0.0341 0.9934 0.6664 0.032 Uiso 1 1 calc R . . . .
C17 C 0.1817(4) 0.91146(18) 0.68700(15) 0.0241(7) Uani 1 1 d . . . . .
H17 H 0.2565 0.9316 0.6608 0.029 Uiso 1 1 calc R . . . .
C18 C 0.2050(3) 0.84542(18) 0.72277(14) 0.0209(6) Uani 1 1 d . . . . .
H18 H 0.2959 0.8208 0.7208 0.025 Uiso 1 1 calc R . . . .
C19 C -0.0209(3) 0.71707(17) 0.85999(14) 0.0170(6) Uani 1 1 d . . . . .
C20 C -0.0574(3) 0.77612(18) 0.90192(15) 0.0215(6) Uani 1 1 d . . . . .
H20 H -0.0005 0.8209 0.9029 0.026 Uiso 1 1 calc R . . . .
C21 C -0.1760(4) 0.7698(2) 0.94203(16) 0.0283(7) Uani 1 1 d . . . . .
H21 H -0.2007 0.8105 0.9701 0.034 Uiso 1 1 calc R . . . .
C22 C -0.2584(4) 0.7051(2) 0.94151(16) 0.0294(8) Uani 1 1 d . . . . .
H22 H -0.3411 0.7016 0.9684 0.035 Uiso 1 1 calc R . . . .
C23 C -0.2208(4) 0.6450(2) 0.90161(16) 0.0277(7) Uani 1 1 d . . . . .
H23 H -0.2760 0.5997 0.9022 0.033 Uiso 1 1 calc R . . . .
C24 C -0.1029(3) 0.65093(18) 0.86086(15) 0.0220(7) Uani 1 1 d . . . . .
H24 H -0.0778 0.6097 0.8334 0.026 Uiso 1 1 calc R . . . .
C25 C 0.5893(4) 0.7340(2) 0.76622(17) 0.0291(7) Uani 1 1 d . . . . .
H25A H 0.5579 0.7793 0.7426 0.044 Uiso 1 1 calc GR . . . .
H25B H 0.6619 0.7070 0.7406 0.044 Uiso 1 1 calc GR . . . .
H25C H 0.6308 0.7490 0.8080 0.044 Uiso 1 1 calc GR . . . .
C26 C 0.4714(4) 0.56254(18) 0.8109(2) 0.0334(8) Uani 1 1 d . . . . .
H26A H 0.3842 0.5313 0.8115 0.050 Uiso 1 1 calc GR . . . .
H26B H 0.5123 0.5649 0.8547 0.050 Uiso 1 1 calc GR . . . .
H26C H 0.5419 0.5401 0.7813 0.050 Uiso 1 1 calc GR . . . .
C27 C 0.2746(4) 0.65601(19) 0.71028(15) 0.0230(7) Uani 1 1 d . . . . .
H27A H 0.2802 0.6996 0.6802 0.028 Uiso 1 1 calc R . . . .
H27B H 0.2916 0.6089 0.6854 0.028 Uiso 1 1 calc R . . . .
C28 C 0.1253(3) 0.65336(17) 0.74321(14) 0.0184(6) Uani 1 1 d . . . . .
H28 H 0.1182 0.6036 0.7662 0.022 Uiso 1 1 calc R . . . .
C29 C -0.0056(4) 0.65895(18) 0.69748(15) 0.0225(7) Uani 1 1 d . . . . .
H29A H -0.0936 0.6679 0.7234 0.027 Uiso 1 1 calc R . . . .
H29B H 0.0072 0.7027 0.6679 0.027 Uiso 1 1 calc R . . . .
C30 C -0.0244(4) 0.5868(2) 0.65760(18) 0.0348(8) Uani 1 1 d . . . . .
H30A H -0.0512 0.5449 0.6872 0.042 Uiso 1 1 calc R . . . .
H30B H 0.0694 0.5737 0.6378 0.042 Uiso 1 1 calc R . . . .
C31 C -0.1375(5) 0.5919(3) 0.6038(2) 0.0499(11) Uani 1 1 d . . . . .
H31A H -0.1121 0.6348 0.5751 0.060 Uiso 1 1 calc R . . . .
H31B H -0.1323 0.5450 0.5775 0.060 Uiso 1 1 calc R . . . .
C32 C -0.2858(6) 0.6019(4) 0.6254(3) 0.083(2) Uani 1 1 d . . . . .
H32A H -0.3511 0.5949 0.5886 0.124 Uiso 1 1 calc GR . . . .
H32B H -0.2979 0.6531 0.6430 0.124 Uiso 1 1 calc GR . . . .
H32C H -0.3080 0.5644 0.6590 0.124 Uiso 1 1 calc GR . . . .
C33 C 0.5326(5) 0.8300(2) 0.5949(2) 0.0424(10) Uani 1 1 d . . . . .
H33 H 0.4910 0.7866 0.6147 0.051 Uiso 1 1 calc R . . . .
C34 C 0.6719(5) 0.8507(2) 0.60973(18) 0.0379(9) Uani 1 1 d . . . . .
H34 H 0.7261 0.8218 0.6400 0.045 Uiso 1 1 calc R . . . .
C35 C 0.7323(4) 0.9136(2) 0.58024(17) 0.0299(7) Uani 1 1 d . . . . .
H35 H 0.8286 0.9277 0.5900 0.036 Uiso 1 1 calc R . . . .
C36 C 0.6535(4) 0.9558(2) 0.53696(17) 0.0321(8) Uani 1 1 d . . . . .
H36 H 0.6949 0.9994 0.5173 0.039 Uiso 1 1 calc R . . . .
C37 C 0.5133(4) 0.9349(2) 0.52192(19) 0.0352(8) Uani 1 1 d . . . . .
H37 H 0.4594 0.9638 0.4916 0.042 Uiso 1 1 calc R . . . .
C38 C 0.4527(4) 0.8727(3) 0.5509(2) 0.0415(10) Uani 1 1 d . . . . .
H38 H 0.3565 0.8586 0.5409 0.050 Uiso 1 1 calc R . . . .


_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 N1 1.622(2) . ?
P1 C13 1.821(3) . ?
P1 C19 1.800(3) . ?
P1 C28 1.819(3) . ?
Al1 N1 1.974(3) . ?
Al1 C25 1.976(4) . ?
Al1 C26 1.990(3) . ?
Al1 C27 2.015(3) . ?
N1 C1 1.449(4) . ?
C1 C2 1.421(4) . ?
C1 C6 1.415(4) . ?
C2 C3 1.398(4) . ?
C2 C7 1.512(4) . ?
C3 C4 1.375(5) . ?
C4 C5 1.383(5) . ?
C5 C6 1.395(4) . ?
C6 C10 1.515(4) . ?
C7 C8 1.533(5) . ?
C7 C9 1.540(4) . ?
C10 C11 1.534(5) . ?
C10 C12 1.543(5) . ?
C13 C14 1.402(4) . ?
C13 C18 1.398(4) . ?
C14 C15 1.387(4) . ?
C15 C16 1.383(5) . ?
C16 C17 1.388(5) . ?
C17 C18 1.396(4) . ?
C19 C20 1.395(4) . ?
C19 C24 1.393(4) . ?
C20 C21 1.383(5) . ?
C21 C22 1.374(5) . ?
C22 C23 1.387(5) . ?
C23 C24 1.385(5) . ?
C27 C28 1.545(4) . ?
C28 C29 1.543(4) . ?
C29 C30 1.525(5) . ?
C30 C31 1.532(5) . ?
C31 C32 1.459(7) . ?
C33 C34 1.378(6) . ?
C33 C38 1.394(6) . ?
C34 C35 1.386(5) . ?
C35 C36 1.374(5) . ?
C36 C37 1.389(5) . ?
C37 C38 1.371(6) . ?

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 P1 C13 115.53(13) . . ?
N1 P1 C19 114.44(13) . . ?
N1 P1 C28 104.74(13) . . ?
C19 P1 C13 105.44(14) . . ?
C19 P1 C28 111.19(14) . . ?
C28 P1 C13 105.20(14) . . ?
N1 Al1 C25 108.56(13) . . ?
N1 Al1 C26 113.36(14) . . ?
N1 Al1 C27 92.29(11) . . ?
C25 Al1 C26 115.00(15) . . ?
C25 Al1 C27 118.55(15) . . ?
C26 Al1 C27 107.07(15) . . ?
P1 N1 Al1 111.24(13) . . ?
C1 N1 P1 125.3(2) . . ?
C1 N1 Al1 123.41(19) . . ?
C2 C1 N1 120.3(2) . . ?
C6 C1 N1 120.3(2) . . ?
C6 C1 C2 119.2(3) . . ?
C1 C2 C7 122.6(3) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 C7 118.6(3) . . ?
C4 C3 C2 122.1(3) . . ?
C3 C4 C5 119.0(3) . . ?
C4 C5 C6 121.8(3) . . ?
C1 C6 C10 124.1(3) . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 C10 116.8(3) . . ?
C2 C7 C8 113.4(3) . . ?
C2 C7 C9 110.1(3) . . ?
C8 C7 C9 109.3(3) . . ?
C6 C10 C11 111.6(3) . . ?
C6 C10 C12 110.8(3) . . ?
C11 C10 C12 109.0(3) . . ?
C14 C13 P1 122.1(2) . . ?
C18 C13 P1 119.1(2) . . ?
C18 C13 C14 118.6(3) . . ?
C15 C14 C13 120.5(3) . . ?
C16 C15 C14 120.4(3) . . ?
C15 C16 C17 119.9(3) . . ?
C16 C17 C18 120.0(3) . . ?
C17 C18 C13 120.5(3) . . ?
C20 C19 P1 120.4(2) . . ?
C24 C19 P1 120.7(2) . . ?
C24 C19 C20 118.9(3) . . ?
C21 C20 C19 120.3(3) . . ?
C22 C21 C20 120.4(3) . . ?
C21 C22 C23 119.9(3) . . ?
C24 C23 C22 120.2(3) . . ?
C23 C24 C19 120.2(3) . . ?
C28 C27 Al1 107.2(2) . . ?
C27 C28 P1 105.9(2) . . ?
C29 C28 P1 113.2(2) . . ?
C29 C28 C27 115.9(3) . . ?
C30 C29 C28 111.5(3) . . ?
C29 C30 C31 114.9(3) . . ?
C32 C31 C30 115.7(4) . . ?
C34 C33 C38 120.2(4) . . ?
C33 C34 C35 119.6(4) . . ?
C36 C35 C34 120.2(4) . . ?
C35 C36 C37 120.1(4) . . ?
C38 C37 C36 120.0(4) . . ?
C37 C38 C33 119.8(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxs
_database_code_depnum_ccdc_archive 'CCDC 1528566'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_shelxs              
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        5.9 Ratio
RESPONSE: Due to disorder in the iPr and Ph groups which was treated by refinement with enlarged anisotropy
;
_vrf_PLAT222_shelxs              
;
PROBLEM: Non-Solvent Resd 1   H Uiso(max)/Uiso(min) Range        5.1 Ratio
RESPONSE: Due to disorder in the iPr and Ph groups which was treated by refinement with enlarged anisotropy
;
_vrf_PLAT242_shelxs              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C34 Check
RESPONSE: Due to disorder in the iPr and Ph groups which was treated by refinement with enlarged anisotropy
;
# Added during the CSD deposition process: Thursday 19 January 2017 01:23 PM
# end Validation Reply Form

_audit_creation_date             2017-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H50 Al N2 O P'
_chemical_formula_sum            'C39 H50 Al N2 O P'
_chemical_formula_weight         620.76
_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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.7591(8)
_cell_length_b                   16.2381(11)
_cell_length_c                   18.7100(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.082(4)
_cell_angle_gamma                90
_cell_volume                     3721.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1094
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.471
_cell_measurement_theta_min      2.969
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            115146
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         2.791
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Nonius Kappa'
_diffrn_measurement_method       ?
_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                8673
_reflns_number_total             10840
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         10840
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.147
_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)+(0.0618P)²+1.4467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1302
_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 Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C31(H31), C34(H34)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.76324(2) 0.27739(2) 0.59595(2) 0.01325(7) Uani 1 1 d . . . . .
Al1 Al 0.83205(3) 0.21893(2) 0.76255(2) 0.01829(9) Uani 1 1 d . . . . .
O1 O 0.71122(8) 0.28493(6) 0.71497(5) 0.0212(2) Uani 1 1 d . . . . .
N1 N 0.84267(8) 0.21187(6) 0.66271(6) 0.01517(19) Uani 1 1 d . . . . .
N2 N 0.58313(8) 0.34153(7) 0.59287(6) 0.0167(2) Uani 1 1 d . . . . .
C1 C 0.90647(10) 0.15244(8) 0.64377(7) 0.0171(2) Uani 1 1 d . . . . .
C2 C 1.01033(10) 0.17382(9) 0.65191(8) 0.0213(3) Uani 1 1 d . . . . .
C3 C 1.06639(12) 0.11685(10) 0.62843(9) 0.0299(3) Uani 1 1 d . . . . .
H3 H 1.1354 0.1314 0.6320 0.036 Uiso 1 1 calc R . . . .
C4 C 1.02369(13) 0.03964(11) 0.60001(10) 0.0344(4) Uani 1 1 d . . . . .
H4 H 1.0628 0.0018 0.5840 0.041 Uiso 1 1 calc R . . . .
C5 C 0.92378(13) 0.01803(9) 0.59510(9) 0.0299(3) Uani 1 1 d . . . . .
H5 H 0.8957 -0.0356 0.5770 0.036 Uiso 1 1 calc R . . . .
C6 C 0.86288(11) 0.07320(8) 0.61614(8) 0.0209(3) Uani 1 1 d . . . . .
C7 C 1.06425(11) 0.25633(9) 0.68479(10) 0.0270(3) Uani 1 1 d . . . . .
H7 H 1.0169 0.2872 0.7033 0.032 Uiso 1 1 calc R . . . .
C8 C 1.17667(13) 0.24452(11) 0.75764(11) 0.0374(4) Uani 1 1 d . . . . .
H8A H 1.1683 0.2128 0.7990 0.056 Uiso 1 1 calc GR . . . .
H8B H 1.2083 0.2985 0.7793 0.056 Uiso 1 1 calc GR . . . .
H8C H 1.2250 0.2148 0.7410 0.056 Uiso 1 1 calc GR . . . .
C9 C 1.07396(14) 0.30794(12) 0.61976(13) 0.0414(4) Uani 1 1 d . . . . .
H9A H 1.1199 0.2789 0.6005 0.062 Uiso 1 1 calc GR . . . .
H9B H 1.1070 0.3613 0.6423 0.062 Uiso 1 1 calc GR . . . .
H9C H 1.0012 0.3166 0.5750 0.062 Uiso 1 1 calc GR . . . .
C10 C 0.75330(12) 0.04357(9) 0.60813(9) 0.0259(3) Uani 1 1 d . . . . .
H10 H 0.7205 0.0888 0.6264 0.031 Uiso 1 1 calc R . . . .
C11 C 0.67369(14) 0.02217(10) 0.52103(10) 0.0350(4) Uani 1 1 d . . . . .
H11A H 0.6614 0.0710 0.4872 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.6041 0.0039 0.5182 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.7046 -0.0220 0.5020 0.052 Uiso 1 1 calc GR . . . .
C12 C 0.76835(17) -0.03236(10) 0.66134(11) 0.0391(4) Uani 1 1 d . . . . .
H12A H 0.7947 -0.0787 0.6414 0.059 Uiso 1 1 calc GR . . . .
H12B H 0.6983 -0.0469 0.6598 0.059 Uiso 1 1 calc GR . . . .
H12C H 0.8216 -0.0198 0.7167 0.059 Uiso 1 1 calc GR . . . .
C13 C 0.69740(10) 0.23670(8) 0.49600(7) 0.0167(2) Uani 1 1 d . . . . .
C14 C 0.58402(11) 0.22936(9) 0.45344(8) 0.0221(3) Uani 1 1 d . . . . .
H14 H 0.5390 0.2473 0.4766 0.027 Uiso 1 1 calc R . . . .
C15 C 0.53757(12) 0.19533(10) 0.37652(8) 0.0282(3) Uani 1 1 d . . . . .
H15 H 0.4605 0.1907 0.3470 0.034 Uiso 1 1 calc R . . . .
C16 C 0.60302(13) 0.16827(10) 0.34281(8) 0.0288(3) Uani 1 1 d . . . . .
H16 H 0.5708 0.1449 0.2906 0.035 Uiso 1 1 calc R . . . .
C17 C 0.71574(13) 0.17536(10) 0.38539(8) 0.0266(3) Uani 1 1 d . . . . .
H17 H 0.7604 0.1564 0.3623 0.032 Uiso 1 1 calc R . . . .
C18 C 0.76356(11) 0.21007(8) 0.46162(8) 0.0215(3) Uani 1 1 d . . . . .
H18 H 0.8406 0.2157 0.4902 0.026 Uiso 1 1 calc R . . . .
C19 C 0.82078(10) 0.37610(8) 0.59094(8) 0.0179(2) Uani 1 1 d . . . . .
C20 C 0.79483(13) 0.41448(10) 0.51791(9) 0.0315(3) Uani 1 1 d . . . . .
H20 H 0.7509 0.3868 0.4689 0.038 Uiso 1 1 calc R . . . .
C21 C 0.83348(18) 0.49343(12) 0.51697(11) 0.0498(5) Uani 1 1 d . . . . .
H21 H 0.8167 0.5193 0.4672 0.060 Uiso 1 1 calc R . . . .
C22 C 0.89610(16) 0.53434(11) 0.58799(12) 0.0463(5) Uani 1 1 d . . . . .
H22 H 0.9226 0.5881 0.5868 0.056 Uiso 1 1 calc R . . . .
C23 C 0.92059(13) 0.49725(10) 0.66119(10) 0.0329(3) Uani 1 1 d . . . . .
H23 H 0.9626 0.5259 0.7099 0.039 Uiso 1 1 calc R . . . .
C24 C 0.88334(11) 0.41812(8) 0.66275(8) 0.0225(3) Uani 1 1 d . . . . .
H24 H 0.9004 0.3924 0.7127 0.027 Uiso 1 1 calc R . . . .
C25 C 0.51124(9) 0.36937(8) 0.62394(7) 0.0158(2) Uani 1 1 d . . . . .
C26 C 0.51710(11) 0.45227(8) 0.64709(8) 0.0199(2) Uani 1 1 d . . . . .
C27 C 0.44362(12) 0.48000(9) 0.67439(9) 0.0276(3) Uani 1 1 d . . . . .
H27 H 0.4465 0.5358 0.6906 0.033 Uiso 1 1 calc R . . . .
C28 C 0.36693(12) 0.42771(11) 0.67825(9) 0.0309(3) Uani 1 1 d . . . . .
H28 H 0.3183 0.4473 0.6977 0.037 Uiso 1 1 calc R . . . .
C29 C 0.36114(11) 0.34667(10) 0.65376(9) 0.0274(3) Uani 1 1 d . . . . .
H29 H 0.3078 0.3112 0.6562 0.033 Uiso 1 1 calc R . . . .
C30 C 0.43227(10) 0.31588(9) 0.62554(8) 0.0207(2) Uani 1 1 d . . . . .
C31 C 0.60527(12) 0.50768(9) 0.64622(9) 0.0261(3) Uani 1 1 d . . . . .
H31 H 0.6305 0.4828 0.6086 0.031 Uiso 1 1 calc R . . . .
C32 C 0.70302(13) 0.51058(10) 0.72945(10) 0.0328(3) Uani 1 1 d . . . . .
H32A H 0.6809 0.5354 0.7675 0.049 Uiso 1 1 calc GR . . . .
H32B H 0.7613 0.5436 0.7274 0.049 Uiso 1 1 calc GR . . . .
H32C H 0.7296 0.4545 0.7469 0.049 Uiso 1 1 calc GR . . . .
C33 C 0.56370(17) 0.59459(11) 0.61604(12) 0.0456(5) Uani 1 1 d . . . . .
H33A H 0.4989 0.5912 0.5638 0.068 Uiso 1 1 calc GR . . . .
H33B H 0.6209 0.6259 0.6106 0.068 Uiso 1 1 calc GR . . . .
H33C H 0.5447 0.6224 0.6545 0.068 Uiso 1 1 calc GR . . . .
C34 C 0.42057(13) 0.22823(9) 0.59507(10) 0.0295(3) Uani 1 1 d . . . . .
H34 H 0.4866 0.2158 0.5876 0.035 Uiso 1 1 calc R . . . .
C35 C 0.4171(2) 0.16534(13) 0.65369(15) 0.0624(7) Uani 1 1 d . . . . .
H35A H 0.4788 0.1745 0.7067 0.094 Uiso 1 1 calc GR . . . .
H35B H 0.4218 0.1098 0.6350 0.094 Uiso 1 1 calc GR . . . .
H35C H 0.3485 0.1711 0.6572 0.094 Uiso 1 1 calc GR . . . .
C36 C 0.3226(3) 0.22123(15) 0.51363(15) 0.0880(11) Uani 1 1 d . . . . .
H36A H 0.2556 0.2253 0.5196 0.132 Uiso 1 1 calc GR . . . .
H36B H 0.3244 0.1680 0.4895 0.132 Uiso 1 1 calc GR . . . .
H36C H 0.3243 0.2658 0.4789 0.132 Uiso 1 1 calc GR . . . .
C37 C 0.67089(10) 0.30413(7) 0.63868(7) 0.0150(2) Uani 1 1 d . . . . .
C38 C 0.78925(16) 0.11977(10) 0.80042(10) 0.0360(4) Uani 1 1 d . . . . .
H38A H 0.7738 0.1340 0.8451 0.054 Uiso 1 1 calc GR . . . .
H38B H 0.8488 0.0795 0.8186 0.054 Uiso 1 1 calc GR . . . .
H38C H 0.7238 0.0961 0.7565 0.054 Uiso 1 1 calc GR . . . .
C39 C 0.95840(13) 0.27638(11) 0.84712(9) 0.0322(3) Uani 1 1 d . . . . .
H39A H 0.9505 0.3359 0.8372 0.048 Uiso 1 1 calc GR . . . .
H39B H 1.0256 0.2573 0.8466 0.048 Uiso 1 1 calc GR . . . .
H39C H 0.9618 0.2645 0.8996 0.048 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
P1 N1 1.6259(10) . ?
P1 C13 1.7922(12) . ?
P1 C19 1.8090(13) . ?
P1 C37 1.8350(12) . ?
Al1 O1 1.8324(10) . ?
Al1 N1 1.9424(11) . ?
Al1 C38 1.9549(17) . ?
Al1 C39 1.9727(16) . ?
O1 C37 1.3120(14) . ?
N1 C1 1.4527(15) . ?
N2 C25 1.4297(15) . ?
N2 C37 1.2725(16) . ?
C1 C2 1.4099(18) . ?
C1 C6 1.4143(18) . ?
C2 C3 1.3973(19) . ?
C2 C7 1.519(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.4000(19) . ?
C6 C10 1.524(2) . ?
C7 H7 1.0000 . ?
C7 C8 1.539(2) . ?
C7 C9 1.532(2) . ?
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 H10 1.0000 . ?
C10 C11 1.533(2) . ?
C10 C12 1.538(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.3967(18) . ?
C13 C18 1.4008(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.3956(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.3894(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.3925(19) . ?
C19 C24 1.3995(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.4051(18) . ?
C25 C30 1.4021(18) . ?
C26 C27 1.3986(19) . ?
C26 C31 1.516(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.3988(19) . ?
C30 C34 1.514(2) . ?
C31 H31 1.0000 . ?
C31 C32 1.526(2) . ?
C31 C33 1.531(2) . ?
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 H34 1.0000 . ?
C34 C35 1.515(3) . ?
C34 C36 1.511(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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 P1 C13 113.83(6) . . ?
N1 P1 C19 117.55(6) . . ?
N1 P1 C37 100.19(5) . . ?
C13 P1 C19 107.33(6) . . ?
C13 P1 C37 114.87(6) . . ?
C19 P1 C37 102.66(6) . . ?
O1 Al1 N1 90.93(4) . . ?
O1 Al1 C38 107.55(7) . . ?
O1 Al1 C39 112.73(6) . . ?
N1 Al1 C38 117.84(6) . . ?
N1 Al1 C39 112.00(6) . . ?
C38 Al1 C39 113.56(8) . . ?
C37 O1 Al1 120.55(8) . . ?
P1 N1 Al1 112.43(6) . . ?
C1 N1 P1 121.12(8) . . ?
C1 N1 Al1 126.31(8) . . ?
C37 N2 C25 119.80(10) . . ?
C2 C1 N1 120.36(11) . . ?
C2 C1 C6 120.25(12) . . ?
C6 C1 N1 119.39(11) . . ?
C1 C2 C7 123.02(12) . . ?
C3 C2 C1 118.72(13) . . ?
C3 C2 C7 118.26(12) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.46(14) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.45(14) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.59(14) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C10 124.01(12) . . ?
C5 C6 C1 118.45(13) . . ?
C5 C6 C10 117.54(13) . . ?
C2 C7 H7 107.9 . . ?
C2 C7 C8 110.94(13) . . ?
C2 C7 C9 111.33(14) . . ?
C8 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C9 C7 C8 110.83(13) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 108.4 . . ?
C6 C10 C11 111.86(13) . . ?
C6 C10 C12 110.72(13) . . ?
C11 C10 H10 108.4 . . ?
C11 C10 C12 109.07(13) . . ?
C12 C10 H10 108.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 121.95(10) . . ?
C14 C13 C18 120.17(12) . . ?
C18 C13 P1 117.87(10) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.34(13) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.51(13) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.02(13) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.38(13) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 120.2 . . ?
C17 C18 C13 119.57(13) . . ?
C17 C18 H18 120.2 . . ?
C20 C19 P1 121.65(10) . . ?
C20 C19 C24 119.65(13) . . ?
C24 C19 P1 118.34(10) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.75(15) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.39(16) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.33(15) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.70(15) . . ?
C24 C23 H23 120.2 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.17(13) . . ?
C23 C24 H24 119.9 . . ?
C26 C25 N2 118.36(11) . . ?
C30 C25 N2 119.95(11) . . ?
C30 C25 C26 121.54(12) . . ?
C25 C26 C31 119.94(12) . . ?
C27 C26 C25 118.12(13) . . ?
C27 C26 C31 121.86(13) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.17(13) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.81(13) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.35(14) . . ?
C30 C29 H29 119.3 . . ?
C25 C30 C34 121.65(12) . . ?
C29 C30 C25 117.96(13) . . ?
C29 C30 C34 120.35(13) . . ?
C26 C31 H31 107.7 . . ?
C26 C31 C32 110.19(12) . . ?
C26 C31 C33 112.62(14) . . ?
C32 C31 H31 107.7 . . ?
C32 C31 C33 110.83(13) . . ?
C33 C31 H31 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 107.1 . . ?
C30 C34 C35 113.21(14) . . ?
C35 C34 H34 107.1 . . ?
C36 C34 C30 110.10(15) . . ?
C36 C34 H34 107.1 . . ?
C36 C34 C35 111.83(19) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 P1 112.58(9) . . ?
N2 C37 P1 116.90(9) . . ?
N2 C37 O1 130.38(11) . . ?
Al1 C38 H38A 109.5 . . ?
Al1 C38 H38B 109.5 . . ?
Al1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Al1 C39 H39A 109.5 . . ?
Al1 C39 H39B 109.5 . . ?
Al1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_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_pj1
_database_code_depnum_ccdc_archive 'CCDC 1528565'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;
_audit_creation_date             2017-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H66 Al2 N2 O4 P2, C6 H6'
_chemical_formula_sum            'C60 H72 Al2 N2 O4 P2'
_chemical_formula_weight         1001.09
_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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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                   14.0550(3)
_cell_length_b                   12.3310(7)
_cell_length_c                   19.9820(9)
_cell_angle_alpha                90
_cell_angle_beta                 126.651(4)
_cell_angle_gamma                90
_cell_volume                     2778.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1427
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.013
_cell_measurement_theta_min      3.259
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            93690
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.502
_diffrn_reflns_theta_min         2.924
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Nonius Kappa'
_diffrn_measurement_method       ?
_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                6890
_reflns_number_total             8463
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         8463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.112
_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)+(0.0516P)²+1.2502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1118
_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 Ternary CH refined with riding coordinates:
 C7(H7), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C28(H28), C29(H29), C30(H30)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.58925(2) 0.69969(2) 0.69108(2) 0.01408(7) Uani 1 1 d . . . . .
Al1 Al 0.37320(3) 0.57552(3) 0.50541(2) 0.01492(8) Uani 1 1 d . . . . .
O1 O 0.52586(7) 0.60211(7) 0.54346(5) 0.01593(16) Uani 1 1 d . . . . .
O2 O 0.68424(7) 0.49588(7) 0.59384(5) 0.01852(17) Uani 1 1 d . . . . .
N1 N 0.68024(8) 0.61081(8) 0.68096(6) 0.01361(18) Uani 1 1 d . . . . .
C1 C 0.79788(10) 0.57615(9) 0.75100(7) 0.0141(2) Uani 1 1 d . . . . .
C2 C 0.80790(10) 0.49236(9) 0.80292(7) 0.0173(2) Uani 1 1 d . . . . .
C3 C 0.92061(12) 0.46919(11) 0.87539(8) 0.0244(3) Uani 1 1 d . . . . .
H3 H 0.9295 0.4149 0.9110 0.029 Uiso 1 1 calc R . . . .
C4 C 1.01968(12) 0.52588(12) 0.89517(8) 0.0269(3) Uani 1 1 d . . . . .
H4 H 1.0936 0.5113 0.9448 0.032 Uiso 1 1 calc R . . . .
C5 C 1.00858(11) 0.60405(11) 0.84127(8) 0.0232(3) Uani 1 1 d . . . . .
H5 H 1.0759 0.6397 0.8541 0.028 Uiso 1 1 calc R . . . .
C6 C 0.89762(10) 0.63058(10) 0.76759(7) 0.0170(2) Uani 1 1 d . . . . .
C7 C 0.70194(12) 0.42442(10) 0.77977(8) 0.0220(2) Uani 1 1 d . . . . .
H7 H 0.6302 0.4676 0.7423 0.026 Uiso 1 1 calc R . . . .
C8 C 0.70485(15) 0.39114(14) 0.85477(10) 0.0341(3) Uani 1 1 d . . . . .
H8A H 0.7693 0.3416 0.8891 0.051 Uiso 1 1 calc GR . . . .
H8B H 0.6314 0.3565 0.8355 0.051 Uiso 1 1 calc GR . . . .
H8C H 0.7157 0.4544 0.8867 0.051 Uiso 1 1 calc GR . . . .
C9 C 0.69419(15) 0.32333(12) 0.73190(10) 0.0331(3) Uani 1 1 d . . . . .
H9A H 0.6909 0.3450 0.6844 0.050 Uiso 1 1 calc GR . . . .
H9B H 0.6240 0.2830 0.7135 0.050 Uiso 1 1 calc GR . . . .
H9C H 0.7628 0.2787 0.7678 0.050 Uiso 1 1 calc GR . . . .
C10 C 0.89171(11) 0.71237(11) 0.70846(8) 0.0217(2) Uani 1 1 d . . . . .
H10 H 0.8083 0.7210 0.6608 0.026 Uiso 1 1 calc R . . . .
C11 C 0.93926(14) 0.82390(13) 0.74867(10) 0.0339(3) Uani 1 1 d . . . . .
H11A H 0.8959 0.8501 0.7685 0.051 Uiso 1 1 calc GR . . . .
H11B H 0.9299 0.8736 0.7081 0.051 Uiso 1 1 calc GR . . . .
H11C H 1.0218 0.8180 0.7946 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.95847(15) 0.66814(17) 0.67558(10) 0.0401(4) Uani 1 1 d . . . . .
H12A H 1.0393 0.6537 0.7216 0.060 Uiso 1 1 calc GR . . . .
H12B H 0.9564 0.7207 0.6393 0.060 Uiso 1 1 calc GR . . . .
H12C H 0.9215 0.6023 0.6452 0.060 Uiso 1 1 calc GR . . . .
C13 C 0.65861(10) 0.69317(10) 0.80257(7) 0.0168(2) Uani 1 1 d . . . . .
C14 C 0.58378(12) 0.65744(11) 0.82233(8) 0.0225(2) Uani 1 1 d . . . . .
H14 H 0.5066 0.6364 0.7798 0.027 Uiso 1 1 calc R . . . .
C15 C 0.62341(14) 0.65292(13) 0.90504(9) 0.0295(3) Uani 1 1 d . . . . .
H15 H 0.5729 0.6291 0.9175 0.035 Uiso 1 1 calc R . . . .
C16 C 0.73803(14) 0.68391(13) 0.96836(8) 0.0293(3) Uani 1 1 d . . . . .
H16 H 0.7647 0.6808 1.0235 0.035 Uiso 1 1 calc R . . . .
C17 C 0.81382(12) 0.71975(12) 0.94976(8) 0.0260(3) Uani 1 1 d . . . . .
H17 H 0.8910 0.7402 0.9926 0.031 Uiso 1 1 calc R . . . .
C18 C 0.77455(11) 0.72507(11) 0.86749(8) 0.0203(2) Uani 1 1 d . . . . .
H18 H 0.8252 0.7498 0.8554 0.024 Uiso 1 1 calc R . . . .
C19 C 0.63230(10) 0.83450(10) 0.67917(7) 0.0164(2) Uani 1 1 d . . . . .
C20 C 0.62372(11) 0.85839(10) 0.60703(8) 0.0211(2) Uani 1 1 d . . . . .
H20 H 0.6033 0.8040 0.5684 0.025 Uiso 1 1 calc R . . . .
C21 C 0.64543(13) 0.96280(11) 0.59294(9) 0.0273(3) Uani 1 1 d . . . . .
H21 H 0.6417 0.9773 0.5457 0.033 Uiso 1 1 calc R . . . .
C22 C 0.67267(13) 1.04559(11) 0.64885(9) 0.0280(3) Uani 1 1 d . . . . .
H22 H 0.6880 1.1152 0.6396 0.034 Uiso 1 1 calc R . . . .
C23 C 0.67680(13) 1.02354(11) 0.71846(9) 0.0261(3) Uani 1 1 d . . . . .
H23 H 0.6931 1.0792 0.7553 0.031 Uiso 1 1 calc R . . . .
C24 C 0.65688(12) 0.91916(10) 0.73398(8) 0.0212(2) Uani 1 1 d . . . . .
H24 H 0.6599 0.9056 0.7810 0.025 Uiso 1 1 calc R . . . .
C25 C 0.62866(9) 0.56691(9) 0.60419(7) 0.0138(2) Uani 1 1 d . . . . .
C26 C 0.36758(13) 0.47426(12) 0.57815(9) 0.0279(3) Uani 1 1 d . . . . .
H26A H 0.4233 0.4166 0.5941 0.042 Uiso 1 1 calc GR . . . .
H26B H 0.2891 0.4447 0.5490 0.042 Uiso 1 1 calc GR . . . .
H26C H 0.3876 0.5117 0.6271 0.042 Uiso 1 1 calc GR . . . .
C27 C 0.29101(12) 0.71509(11) 0.47067(8) 0.0242(3) Uani 1 1 d . . . . .
H27A H 0.3479 0.7726 0.4900 0.036 Uiso 1 1 calc GR . . . .
H27B H 0.2485 0.7238 0.4941 0.036 Uiso 1 1 calc GR . . . .
H27C H 0.2363 0.7175 0.4109 0.036 Uiso 1 1 calc GR . . . .
C28 C 1.05050(17) 0.50055(18) 0.58389(11) 0.0480(5) Uani 1 1 d . . . . .
H28 H 1.0841 0.5015 0.6405 0.058 Uiso 1 1 calc R . . . .
C29 C 0.96647(18) 0.4251(2) 0.53284(13) 0.0601(6) Uani 1 1 d . . . . .
H29 H 0.9439 0.3736 0.5549 0.072 Uiso 1 1 calc R . . . .
C30 C 0.9149(2) 0.4253(2) 0.44861(13) 0.0621(6) Uani 1 1 d . . . . .
H30 H 0.8565 0.3747 0.4138 0.075 Uiso 1 1 calc R . . . .


_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 N1 1.7849(10) . ?
P1 C13 1.8241(12) . ?
P1 C19 1.8325(12) . ?
Al1 O1 1.8279(9) . ?
Al1 O2 1.8571(9) 3_666 ?
Al1 C26 1.9532(14) . ?
Al1 C27 1.9547(13) . ?
O1 C25 1.2866(13) . ?
O2 Al1 1.8571(9) 3_666 ?
O2 C25 1.2701(14) . ?
N1 C1 1.4535(14) . ?
N1 C25 1.3580(14) . ?
C1 C2 1.4104(16) . ?
C1 C6 1.4038(16) . ?
C2 C3 1.3962(17) . ?
C2 C7 1.5203(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.4020(16) . ?
C6 C10 1.5175(17) . ?
C7 H7 0.9800 . ?
C7 C8 1.531(2) . ?
C7 C9 1.535(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.531(2) . ?
C10 C12 1.531(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.3971(17) . ?
C13 C18 1.4033(17) . ?
C14 H14 0.9300 . ?
C14 C15 1.3949(18) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.393(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.3885(17) . ?
C18 H18 0.9300 . ?
C19 C20 1.4041(17) . ?
C19 C24 1.3989(17) . ?
C20 H20 0.9300 . ?
C20 C21 1.3902(19) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.3909(18) . ?
C24 H24 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C29 1.365(3) . ?
C28 C30 1.368(3) 3_766 ?
C29 H29 0.9300 . ?
C29 C30 1.379(3) . ?
C30 C28 1.368(3) 3_766 ?
C30 H30 0.9300 . ?

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 P1 C13 102.39(5) . . ?
N1 P1 C19 103.17(5) . . ?
C13 P1 C19 102.79(5) . . ?
O1 Al1 O2 100.56(4) . 3_666 ?
O1 Al1 C26 111.35(5) . . ?
O1 Al1 C27 106.73(5) . . ?
O2 Al1 C26 107.86(6) 3_666 . ?
O2 Al1 C27 104.48(5) 3_666 . ?
C26 Al1 C27 123.31(6) . . ?
C25 O1 Al1 135.25(8) . . ?
C25 O2 Al1 125.68(7) . 3_666 ?
C1 N1 P1 123.49(7) . . ?
C25 N1 P1 115.93(7) . . ?
C25 N1 C1 120.25(9) . . ?
C2 C1 N1 118.71(10) . . ?
C6 C1 N1 119.24(10) . . ?
C6 C1 C2 121.96(10) . . ?
C1 C2 C7 122.03(10) . . ?
C3 C2 C1 117.78(11) . . ?
C3 C2 C7 120.11(11) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.10(12) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.10(12) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.20(12) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C10 123.44(10) . . ?
C5 C6 C1 117.68(11) . . ?
C5 C6 C10 118.84(11) . . ?
C2 C7 H7 107.9 . . ?
C2 C7 C8 113.65(12) . . ?
C2 C7 C9 109.23(11) . . ?
C8 C7 H7 107.9 . . ?
C8 C7 C9 110.05(12) . . ?
C9 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 107.8 . . ?
C6 C10 C11 112.63(11) . . ?
C6 C10 C12 109.54(12) . . ?
C11 C10 H10 107.8 . . ?
C11 C10 C12 110.97(13) . . ?
C12 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 114.55(9) . . ?
C14 C13 C18 118.80(11) . . ?
C18 C13 P1 126.57(9) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.79(12) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.78(13) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.19(12) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.26(13) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.19(12) . . ?
C17 C18 H18 119.9 . . ?
C20 C19 P1 119.40(9) . . ?
C24 C19 P1 121.44(9) . . ?
C24 C19 C20 118.49(11) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.50(12) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.44(12) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.36(13) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.84(13) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.30(12) . . ?
C23 C24 H24 119.9 . . ?
O1 C25 N1 118.21(10) . . ?
O2 C25 O1 122.18(10) . . ?
O2 C25 N1 119.56(10) . . ?
Al1 C26 H26A 109.5 . . ?
Al1 C26 H26B 109.5 . . ?
Al1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Al1 C27 H27A 109.5 . . ?
Al1 C27 H27B 109.5 . . ?
Al1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 H28 120.2 . . ?
C29 C28 C30 119.68(18) . 3_766 ?
C30 C28 H28 120.2 3_766 . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C30 C29 120.2(2) 3_766 . ?
C28 C30 H30 119.9 3_766 . ?
C29 C30 H30 119.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
