# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 2124039'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H48 Al N4 P'
_chemical_formula_sum            'C31 H48 Al N4 P'
_chemical_formula_weight         534.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

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

_cell_length_a                   15.5979(6)
_cell_length_b                   10.9206(4)
_cell_length_c                   18.8109(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.611(3)
_cell_angle_gamma                90
_cell_volume                     3149.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9303
_cell_measurement_theta_min      3.2390
_cell_measurement_theta_max      26.8690

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.140
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82770
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25063
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.004
_diffrn_reflns_theta_max         28.921
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7205
_reflns_number_gt                5612
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0641P)²+0.5163P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7205
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1273
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.19941(2) 0.36801(3) 0.66613(2) 0.03699(11) Uani 1 1 d . . . . .
Al1 Al 0.36338(3) 0.43131(4) 0.65117(2) 0.04223(13) Uani 1 1 d . . . . .
N2 N 0.30296(7) 0.35354(11) 0.72052(6) 0.0357(3) Uani 1 1 d . . . . .
N4 N 0.33886(8) 0.32082(13) 0.84972(6) 0.0445(3) Uani 1 1 d . . . . .
N1 N 0.24651(8) 0.43055(11) 0.60008(6) 0.0383(3) Uani 1 1 d . . . . .
N3 N 0.29310(9) 0.15972(12) 0.78398(7) 0.0463(3) Uani 1 1 d . . . . .
C15 C 0.31217(9) 0.28189(13) 0.77978(7) 0.0372(3) Uani 1 1 d . . . . .
C26 C 0.15067(9) 0.49643(14) 0.70843(8) 0.0403(3) Uani 1 1 d . . . . .
C3 C 0.19752(9) 0.45630(14) 0.52973(7) 0.0386(3) Uani 1 1 d . . . . .
C4 C 0.13644(10) 0.37191(15) 0.49087(8) 0.0454(4) Uani 1 1 d . . . . .
C18 C 0.38137(10) 0.44053(16) 0.87497(8) 0.0480(4) Uani 1 1 d . . . . .
C8 C 0.21014(11) 0.56894(15) 0.49615(8) 0.0461(4) Uani 1 1 d . . . . .
C31 C 0.10655(11) 0.46576(18) 0.76386(9) 0.0521(4) Uani 1 1 d . . . . .
H31 H 0.105165 0.384466 0.778338 0.063 Uiso 1 1 calc R U . . .
C27 C 0.14917(12) 0.61702(16) 0.68636(10) 0.0550(4) Uani 1 1 d . . . . .
H27 H 0.177434 0.639611 0.648938 0.066 Uiso 1 1 calc R U . . .
C12 C 0.12138(11) 0.24266(16) 0.51565(9) 0.0511(4) Uani 1 1 d . . . . .
H12 H 0.165630 0.225796 0.558701 0.061 Uiso 1 1 calc R U . . .
C9 C 0.27773(12) 0.66183(16) 0.53014(9) 0.0545(4) Uani 1 1 d . . . . .
H9 H 0.296330 0.638719 0.580981 0.065 Uiso 1 1 calc R U . . .
C22 C 0.27042(12) 0.06442(15) 0.72521(10) 0.0527(4) Uani 1 1 d . . . . .
C7 C 0.16109(13) 0.59707(19) 0.42838(9) 0.0608(5) Uani 1 1 d . . . . .
H7 H 0.170553 0.671028 0.406562 0.073 Uiso 1 1 calc R U . . .
C23 C 0.31231(13) 0.09643(17) 0.66099(11) 0.0613(5) Uani 1 1 d . . . . .
H23A H 0.286406 0.169920 0.638638 0.092 Uiso 1 1 calc R U . . .
H23B H 0.303331 0.030607 0.626601 0.092 Uiso 1 1 calc R U . . .
H23C H 0.373734 0.109050 0.677088 0.092 Uiso 1 1 calc R U . . .
C20 C 0.47223(11) 0.43819(19) 0.85647(11) 0.0617(5) Uani 1 1 d . . . . .
H20A H 0.504425 0.370445 0.880595 0.093 Uiso 1 1 calc R U . . .
H20B H 0.501891 0.513256 0.872006 0.093 Uiso 1 1 calc R U . . .
H20C H 0.467733 0.429407 0.805141 0.093 Uiso 1 1 calc R U . . .
C19 C 0.32704(13) 0.54822(17) 0.84160(10) 0.0609(5) Uani 1 1 d . . . . .
H19A H 0.319718 0.543763 0.789868 0.091 Uiso 1 1 calc R U . . .
H19B H 0.356081 0.623253 0.858169 0.091 Uiso 1 1 calc R U . . .
H19C H 0.270936 0.545838 0.855653 0.091 Uiso 1 1 calc R U . . .
C30 C 0.06476(13) 0.5538(2) 0.79778(10) 0.0648(5) Uani 1 1 d . . . . .
H30 H 0.036884 0.531906 0.835563 0.078 Uiso 1 1 calc R U . . .
C28 C 0.10571(14) 0.70493(18) 0.71968(12) 0.0691(5) Uani 1 1 d . . . . .
H28 H 0.104427 0.785839 0.704090 0.083 Uiso 1 1 calc R U . . .
C16 C 0.30422(14) 0.12792(19) 0.85625(10) 0.0665(5) Uani 1 1 d . . . . .
H16 H 0.292528 0.051463 0.874042 0.080 Uiso 1 1 calc R U . . .
C17 C 0.33402(13) 0.22338(18) 0.89565(9) 0.0639(5) Uani 1 1 d . . . . .
H17 H 0.349229 0.225077 0.945820 0.077 Uiso 1 1 calc R U . . .
C5 C 0.08807(12) 0.4076(2) 0.42438(10) 0.0627(5) Uani 1 1 d . . . . .
H5 H 0.046385 0.353922 0.400126 0.075 Uiso 1 1 calc R U . . .
C29 C 0.06445(13) 0.6727(2) 0.77579(11) 0.0683(5) Uani 1 1 d . . . . .
H29 H 0.036435 0.732078 0.798609 0.082 Uiso 1 1 calc R U . . .
C24 C 0.17153(13) 0.05404(18) 0.70458(12) 0.0664(5) Uani 1 1 d . . . . .
H24A H 0.147797 0.033538 0.746652 0.100 Uiso 1 1 calc R U . . .
H24B H 0.156730 -0.008775 0.668713 0.100 Uiso 1 1 calc R U . . .
H24C H 0.147780 0.130817 0.685364 0.100 Uiso 1 1 calc R U . . .
C6 C 0.09921(14) 0.5179(2) 0.39326(10) 0.0713(6) Uani 1 1 d . . . . .
H6 H 0.065376 0.539114 0.348943 0.086 Uiso 1 1 calc R U . . .
C21 C 0.38942(15) 0.4489(2) 0.95719(9) 0.0738(6) Uani 1 1 d . . . . .
H21A H 0.332664 0.441345 0.969629 0.111 Uiso 1 1 calc R U . . .
H21B H 0.414353 0.526481 0.973748 0.111 Uiso 1 1 calc R U . . .
H21C H 0.426292 0.384092 0.979736 0.111 Uiso 1 1 calc R U . . .
C2 C 0.42265(14) 0.5885(2) 0.68263(11) 0.0703(6) Uani 1 1 d . . . . .
H2A H 0.446996 0.622378 0.643650 0.105 Uiso 1 1 calc R U . . .
H2B H 0.468420 0.574078 0.723434 0.105 Uiso 1 1 calc R U . . .
H2C H 0.381169 0.644888 0.696019 0.105 Uiso 1 1 calc R U . . .
C1 C 0.44553(13) 0.3266(2) 0.61104(12) 0.0742(6) Uani 1 1 d . . . . .
H1A H 0.414463 0.259329 0.585394 0.111 Uiso 1 1 calc R U . . .
H1B H 0.489099 0.295797 0.649676 0.111 Uiso 1 1 calc R U . . .
H1C H 0.473092 0.373716 0.578465 0.111 Uiso 1 1 calc R U . . .
C11 C 0.35795(15) 0.6555(2) 0.49460(12) 0.0790(6) Uani 1 1 d . . . . .
H11A H 0.381875 0.574333 0.499669 0.119 Uiso 1 1 calc R U . . .
H11B H 0.400842 0.713011 0.517555 0.119 Uiso 1 1 calc R U . . .
H11C H 0.341644 0.675301 0.444187 0.119 Uiso 1 1 calc R U . . .
C25 C 0.30792(18) -0.05856(19) 0.75554(14) 0.0856(7) Uani 1 1 d . . . . .
H25A H 0.368914 -0.049278 0.775059 0.128 Uiso 1 1 calc R U . . .
H25B H 0.300398 -0.118409 0.717520 0.128 Uiso 1 1 calc R U . . .
H25C H 0.277935 -0.085027 0.793049 0.128 Uiso 1 1 calc R U . . .
C10 C 0.24254(19) 0.79239(19) 0.52886(13) 0.0845(7) Uani 1 1 d . . . . .
H10A H 0.225736 0.819171 0.479651 0.127 Uiso 1 1 calc R U . . .
H10B H 0.286991 0.845680 0.553935 0.127 Uiso 1 1 calc R U . . .
H10C H 0.192742 0.794427 0.552175 0.127 Uiso 1 1 calc R U . . .
C13 C 0.13210(18) 0.1476(2) 0.45839(13) 0.0871(7) Uani 1 1 d . . . . .
H13A H 0.084933 0.155170 0.417909 0.131 Uiso 1 1 calc R U . . .
H13B H 0.131635 0.066982 0.478662 0.131 Uiso 1 1 calc R U . . .
H13C H 0.186484 0.160879 0.442591 0.131 Uiso 1 1 calc R U . . .
C14 C 0.03267(15) 0.2286(3) 0.53667(14) 0.0915(8) Uani 1 1 d . . . . .
H14A H 0.027271 0.286058 0.574196 0.137 Uiso 1 1 calc R U . . .
H14B H 0.026631 0.146807 0.553858 0.137 Uiso 1 1 calc R U . . .
H14C H -0.012098 0.243864 0.495275 0.137 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.6988(12) . ?
P1 N2 1.7527(12) . ?
P1 C26 1.8441(15) . ?
P1 Al1 2.7136(6) . ?
Al1 N1 1.8979(12) . ?
Al1 N2 1.9401(12) . ?
Al1 C1 1.968(2) . ?
Al1 C2 1.987(2) . ?
N2 C15 1.3479(18) . ?
N4 C15 1.3723(18) . ?
N4 C17 1.381(2) . ?
N4 C18 1.503(2) . ?
N1 C3 1.4289(18) . ?
N3 C15 1.372(2) . ?
N3 C16 1.383(2) . ?
N3 C22 1.512(2) . ?
C26 C27 1.380(2) . ?
C26 C31 1.392(2) . ?
C3 C8 1.413(2) . ?
C3 C4 1.427(2) . ?
C4 C5 1.392(2) . ?
C4 C12 1.518(2) . ?
C18 C19 1.516(3) . ?
C18 C20 1.520(2) . ?
C18 C21 1.531(2) . ?
C8 C7 1.395(2) . ?
C8 C9 1.517(2) . ?
C31 C30 1.382(3) . ?
C31 H31 0.9300 . ?
C27 C28 1.390(3) . ?
C27 H27 0.9300 . ?
C12 C14 1.515(3) . ?
C12 C13 1.527(3) . ?
C12 H12 0.9800 . ?
C9 C11 1.525(3) . ?
C9 C10 1.526(3) . ?
C9 H9 0.9800 . ?
C22 C23 1.516(3) . ?
C22 C24 1.524(3) . ?
C22 C25 1.532(3) . ?
C7 C6 1.371(3) . ?
C7 H7 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C30 C29 1.363(3) . ?
C30 H30 0.9300 . ?
C28 C29 1.379(3) . ?
C28 H28 0.9300 . ?
C16 C17 1.313(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C5 C6 1.365(3) . ?
C5 H5 0.9300 . ?
C29 H29 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C6 H6 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 N2 89.26(6) . . ?
N1 P1 C26 106.14(7) . . ?
N2 P1 C26 103.03(6) . . ?
N1 P1 Al1 43.86(4) . . ?
N2 P1 Al1 45.46(4) . . ?
C26 P1 Al1 108.80(5) . . ?
N1 Al1 N2 78.36(5) . . ?
N1 Al1 C1 115.83(8) . . ?
N2 Al1 C1 115.77(8) . . ?
N1 Al1 C2 120.36(8) . . ?
N2 Al1 C2 115.77(7) . . ?
C1 Al1 C2 108.41(10) . . ?
N1 Al1 P1 38.33(4) . . ?
N2 Al1 P1 40.09(3) . . ?
C1 Al1 P1 125.75(7) . . ?
C2 Al1 P1 125.79(7) . . ?
C15 N2 P1 118.79(9) . . ?
C15 N2 Al1 145.01(10) . . ?
P1 N2 Al1 94.45(5) . . ?
C15 N4 C17 108.61(14) . . ?
C15 N4 C18 127.64(13) . . ?
C17 N4 C18 122.97(13) . . ?
C3 N1 P1 121.80(10) . . ?
C3 N1 Al1 140.18(10) . . ?
P1 N1 Al1 97.81(6) . . ?
C15 N3 C16 108.15(13) . . ?
C15 N3 C22 130.62(13) . . ?
C16 N3 C22 121.07(14) . . ?
N2 C15 N4 125.48(13) . . ?
N2 C15 N3 128.37(13) . . ?
N4 C15 N3 106.06(12) . . ?
C27 C26 C31 118.15(15) . . ?
C27 C26 P1 125.55(12) . . ?
C31 C26 P1 116.12(12) . . ?
C8 C3 C4 117.91(13) . . ?
C8 C3 N1 119.38(13) . . ?
C4 C3 N1 122.70(14) . . ?
C5 C4 C3 118.69(16) . . ?
C5 C4 C12 116.56(15) . . ?
C3 C4 C12 124.73(14) . . ?
N4 C18 C19 111.32(13) . . ?
N4 C18 C20 106.78(14) . . ?
C19 C18 C20 113.06(16) . . ?
N4 C18 C21 108.69(14) . . ?
C19 C18 C21 107.90(16) . . ?
C20 C18 C21 109.00(15) . . ?
C7 C8 C3 120.14(16) . . ?
C7 C8 C9 117.37(16) . . ?
C3 C8 C9 122.47(13) . . ?
C30 C31 C26 121.26(18) . . ?
C30 C31 H31 119.4 . . ?
C26 C31 H31 119.4 . . ?
C26 C27 C28 120.42(17) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C14 C12 C4 112.02(17) . . ?
C14 C12 C13 109.81(18) . . ?
C4 C12 C13 111.85(15) . . ?
C14 C12 H12 107.6 . . ?
C4 C12 H12 107.6 . . ?
C13 C12 H12 107.6 . . ?
C8 C9 C11 110.35(15) . . ?
C8 C9 C10 113.45(17) . . ?
C11 C9 C10 110.91(18) . . ?
C8 C9 H9 107.3 . . ?
C11 C9 H9 107.3 . . ?
C10 C9 H9 107.3 . . ?
N3 C22 C23 110.28(13) . . ?
N3 C22 C24 109.09(15) . . ?
C23 C22 C24 112.26(16) . . ?
N3 C22 C25 108.00(15) . . ?
C23 C22 C25 107.93(17) . . ?
C24 C22 C25 109.19(16) . . ?
C6 C7 C8 121.37(19) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C29 C30 C31 119.89(18) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C29 C28 C27 120.26(19) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C17 C16 N3 108.83(16) . . ?
C17 C16 H16 125.6 . . ?
N3 C16 H16 125.6 . . ?
C16 C17 N4 108.23(15) . . ?
C16 C17 H17 125.9 . . ?
N4 C17 H17 125.9 . . ?
C6 C5 C4 122.80(18) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C30 C29 C28 119.98(18) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C5 C6 C7 118.94(17) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Al1 C2 H2A 109.5 . . ?
Al1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C23 H23A N2 0.96 2.51 3.036(2) 114.3 .
C19 H19A N2 0.96 2.44 3.088(2) 124.5 .

_refine_diff_density_max         0.318
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 2124043'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_audit_creation_date             2021-09-16
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C29 H43 N4 P), 0.13(C4 H8)'
_chemical_formula_sum            'C7.75 H11.75 N P0.25'
_chemical_formula_weight         126.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNP
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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4218(5)
_cell_length_b                   14.9253(7)
_cell_length_c                   20.5378(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.693(5)
_cell_angle_gamma                90
_cell_volume                     3139.2(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    8453
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3390
_cell_measurement_theta_min      2.9100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.23
_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  0.0552
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28830
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.981
_diffrn_reflns_theta_min         2.729
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     53.00  91.00   0.50   64.79    --    7.10  77.00-150.00   76
  2  ω    -11.00  21.00   0.50   64.79    --   -7.50 -57.00-180.00   64
  3  ω    -36.00  20.00   0.50   64.79    --   -7.50  57.00   0.00  112
  4  ω    -64.00 -38.00   0.50   64.79    --   -7.50 -57.00-180.00   52
  5  ω    -54.00   8.00   0.50   64.79    --   -7.50 -82.00-180.00  124
  6  ω    -95.00  26.00   0.50   64.79    --   -7.50  19.00 150.00  242
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0114925000
_diffrn_orient_matrix_UB_12      -0.0113422000
_diffrn_orient_matrix_UB_13      0.0319560000
_diffrn_orient_matrix_UB_21      -0.0044820000
_diffrn_orient_matrix_UB_22      0.0461409000
_diffrn_orient_matrix_UB_23      0.0075385000
_diffrn_orient_matrix_UB_31      -0.0681720000
_diffrn_orient_matrix_UB_32      -0.0010694000
_diffrn_orient_matrix_UB_33      -0.0125114000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5144
_reflns_number_total             7361
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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         1.089
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         7361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0899
_refine_ls_restrained_S_all      1.045
_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)+(0.1605P)²+1.7995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2664
_refine_ls_wR_factor_ref         0.2856
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(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:
 C00Z(H00A,H00B), C010(H01A,H01B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C14(H14), C4(H4), C15(H15), C29(H29), C25(H25), C27(H27),
 C28(H28), C26(H26)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C18(H18A,H18B,H18C), C9(H9A,H9B,H9C), C23(H23A,H23B,H23C), C8(H8A,H8B,
 H8C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.70303(7) 0.32640(5) 0.30211(3) 0.0434(2) Uani 1 1 d . . . . .
N4 N 0.4194(2) 0.33603(16) 0.17570(11) 0.0446(5) Uani 1 1 d . . . . .
N3 N 0.4381(2) 0.18941(16) 0.18375(12) 0.0470(6) Uani 1 1 d . . . . .
N2 N 0.5695(2) 0.27059(17) 0.26971(11) 0.0458(6) Uani 1 1 d . . . . .
N1 N 0.8133(2) 0.24155(17) 0.32851(13) 0.0480(6) Uani 1 1 d . . . . .
H1 H 0.797(3) 0.208(2) 0.3695(17) 0.058 Uiso 1 1 d R . . . .
C2 C 0.9892(3) 0.2555(2) 0.26536(15) 0.0497(7) Uani 1 1 d . . . . .
C1 C 0.9483(3) 0.25104(18) 0.32706(14) 0.0438(6) Uani 1 1 d . . . . .
C13 C 0.4875(2) 0.26826(18) 0.21420(13) 0.0404(6) Uani 1 1 d . . . . .
C6 C 1.0399(3) 0.2533(2) 0.38609(16) 0.0512(7) Uani 1 1 d . . . . .
C7 C 0.8946(3) 0.2518(2) 0.19967(15) 0.0540(7) Uani 1 1 d . . . . .
H7 H 0.806698 0.243081 0.209210 0.065 Uiso 1 1 calc R . . . .
C3 C 1.1219(3) 0.2632(3) 0.26513(19) 0.0638(9) Uani 1 1 d . . . . .
H3 H 1.149941 0.267474 0.224825 0.077 Uiso 1 1 calc R . . . .
C24 C 0.6627(3) 0.3568(2) 0.38319(14) 0.0484(7) Uani 1 1 d . . . . .
C5 C 1.1726(3) 0.2597(3) 0.38236(18) 0.0651(9) Uani 1 1 d . . . . .
H5 H 1.234685 0.260572 0.421250 0.078 Uiso 1 1 calc R . . . .
C14 C 0.3320(3) 0.2975(2) 0.12426(15) 0.0559(8) Uani 1 1 d . . . . .
H14 H 0.274945 0.328295 0.091698 0.067 Uiso 1 1 calc R . . . .
C20 C 0.4783(3) 0.0974(2) 0.20825(16) 0.0553(7) Uani 1 1 d . . . . .
C16 C 0.4305(3) 0.4349(2) 0.18755(16) 0.0550(7) Uani 1 1 d . . . . .
C4 C 1.2126(3) 0.2646(3) 0.3228(2) 0.0736(11) Uani 1 1 d . . . . .
H4 H 1.300997 0.268966 0.321274 0.088 Uiso 1 1 calc R . . . .
C15 C 0.3438(3) 0.2089(2) 0.12941(15) 0.0566(8) Uani 1 1 d . . . . .
H15 H 0.296338 0.167212 0.101025 0.068 Uiso 1 1 calc R . . . .
C10 C 0.9994(4) 0.2474(2) 0.45347(16) 0.0623(9) Uani 1 1 d . . . . .
H10 H 0.908054 0.266666 0.447541 0.075 Uiso 1 1 calc R . . . .
C19 C 0.4073(4) 0.4546(3) 0.25710(19) 0.0736(10) Uani 1 1 d . . . . .
H19A H 0.327221 0.426921 0.263222 0.110 Uiso 1 1 calc GR . . . .
H19B H 0.401508 0.518211 0.262936 0.110 Uiso 1 1 calc GR . . . .
H19C H 0.478404 0.431175 0.289032 0.110 Uiso 1 1 calc GR . . . .
C17 C 0.5614(4) 0.4685(3) 0.1753(2) 0.0762(11) Uani 1 1 d . . . . .
H17A H 0.630464 0.437808 0.204181 0.114 Uiso 1 1 calc GR . . . .
H17B H 0.568281 0.531695 0.183845 0.114 Uiso 1 1 calc GR . . . .
H17C H 0.568235 0.457211 0.130022 0.114 Uiso 1 1 calc GR . . . .
C21 C 0.6237(3) 0.0859(2) 0.2112(2) 0.0721(10) Uani 1 1 d . . . . .
H21A H 0.644222 0.098423 0.168420 0.108 Uiso 1 1 calc GR . . . .
H21B H 0.648428 0.025531 0.223734 0.108 Uiso 1 1 calc GR . . . .
H21C H 0.670468 0.126667 0.243237 0.108 Uiso 1 1 calc GR . . . .
C29 C 0.7253(4) 0.4292(3) 0.41703(18) 0.0757(11) Uani 1 1 d . . . . .
H29 H 0.787028 0.461080 0.399015 0.091 Uiso 1 1 calc R . . . .
C25 C 0.5726(4) 0.3120(3) 0.41211(19) 0.0778(12) Uani 1 1 d . . . . .
H25 H 0.528033 0.263347 0.390322 0.093 Uiso 1 1 calc R . . . .
C22 C 0.4412(4) 0.0840(3) 0.2758(2) 0.0772(11) Uani 1 1 d . . . . .
H22A H 0.490467 0.124532 0.307134 0.116 Uiso 1 1 calc GR . . . .
H22B H 0.460069 0.023411 0.290256 0.116 Uiso 1 1 calc GR . . . .
H22C H 0.349628 0.095472 0.272692 0.116 Uiso 1 1 calc GR . . . .
C18 C 0.3241(4) 0.4822(3) 0.1379(2) 0.0774(11) Uani 1 1 d . . . . .
H18A H 0.338019 0.471225 0.093654 0.116 Uiso 1 1 calc GR . . . .
H18B H 0.327518 0.545435 0.146429 0.116 Uiso 1 1 calc GR . . . .
H18C H 0.240018 0.459448 0.142438 0.116 Uiso 1 1 calc GR . . . .
C27 C 0.6075(4) 0.4102(3) 0.50572(19) 0.0819(12) Uani 1 1 d . . . . .
H27 H 0.587997 0.428488 0.546064 0.098 Uiso 1 1 calc R . . . .
C28 C 0.6965(6) 0.4549(3) 0.4783(2) 0.0924(14) Uani 1 1 d . . . . .
H28 H 0.739646 0.503722 0.500506 0.111 Uiso 1 1 calc R . . . .
C9 C 0.9244(5) 0.1724(3) 0.1576(2) 0.0832(12) Uani 1 1 d . . . . .
H9A H 1.008002 0.181069 0.145320 0.125 Uiso 1 1 calc GR . . . .
H9B H 0.858248 0.168385 0.118353 0.125 Uiso 1 1 calc GR . . . .
H9C H 0.925478 0.118119 0.182720 0.125 Uiso 1 1 calc GR . . . .
C23 C 0.4060(5) 0.0288(3) 0.1606(2) 0.0859(12) Uani 1 1 d . . . . .
H23A H 0.313630 0.037245 0.156932 0.129 Uiso 1 1 calc GR . . . .
H23B H 0.429331 -0.030399 0.176852 0.129 Uiso 1 1 calc GR . . . .
H23C H 0.429307 0.036218 0.117835 0.129 Uiso 1 1 calc GR . . . .
C8 C 0.8944(5) 0.3387(3) 0.1619(2) 0.0862(12) Uani 1 1 d . . . . .
H8A H 0.878689 0.387752 0.189650 0.129 Uiso 1 1 calc GR . . . .
H8B H 0.826828 0.337000 0.123144 0.129 Uiso 1 1 calc GR . . . .
H8C H 0.977490 0.346654 0.148879 0.129 Uiso 1 1 calc GR . . . .
C26 C 0.5469(4) 0.3381(4) 0.4735(2) 0.0958(16) Uani 1 1 d . . . . .
H26 H 0.487372 0.305689 0.492679 0.115 Uiso 1 1 calc R . . . .
C12 C 1.0049(7) 0.1519(4) 0.4772(3) 0.137(3) Uani 1 1 d . . . . .
H12A H 0.953428 0.114833 0.444052 0.206 Uiso 1 1 calc GR . . . .
H12B H 0.970892 0.148380 0.517503 0.206 Uiso 1 1 calc GR . . . .
H12C H 1.093772 0.131520 0.485232 0.206 Uiso 1 1 calc GR . . . .
C11 C 1.0775(6) 0.3078(6) 0.5050(3) 0.154(3) Uani 1 1 d . . . . .
H11A H 1.168202 0.292000 0.510905 0.231 Uiso 1 1 calc GR . . . .
H11B H 1.047691 0.300869 0.546185 0.231 Uiso 1 1 calc GR . . . .
H11C H 1.066248 0.368937 0.490540 0.231 Uiso 1 1 calc GR . . . .
C00Z C 0.1003(9) 0.5370(10) -0.0123(5) 0.227(7) Uani 1 1 d . . . . .
H00A H 0.186074 0.532674 0.015534 0.273 Uiso 1 1 calc R . . . .
H00B H 0.102686 0.573748 -0.051014 0.273 Uiso 1 1 calc R . . . .
C010 C -0.0233(18) 0.5665(7) 0.0306(4) 0.267(8) Uani 1 1 d . . . . .
H01A H -0.075486 0.616914 0.011202 0.320 Uiso 1 1 calc R . . . .
H01B H 0.007736 0.575924 0.077616 0.320 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 N2 1.652(2) . ?
P1 N1 1.729(2) . ?
P1 C24 1.848(3) . ?
N4 C13 1.394(3) . ?
N4 C14 1.385(4) . ?
N4 C16 1.496(4) . ?
N3 C13 1.386(4) . ?
N3 C20 1.496(4) . ?
N3 C15 1.374(4) . ?
N2 C13 1.292(3) . ?
N1 C1 1.420(4) . ?
C2 C1 1.411(4) . ?
C2 C7 1.517(4) . ?
C2 C3 1.388(5) . ?
C1 C6 1.397(4) . ?
C6 C5 1.402(5) . ?
C6 C10 1.523(5) . ?
C7 C9 1.532(5) . ?
C7 C8 1.511(5) . ?
C3 C4 1.371(5) . ?
C24 C29 1.381(5) . ?
C24 C25 1.375(5) . ?
C5 C4 1.366(5) . ?
C14 C15 1.331(5) . ?
C20 C21 1.514(5) . ?
C20 C22 1.521(5) . ?
C20 C23 1.516(5) . ?
C16 C19 1.521(5) . ?
C16 C17 1.517(5) . ?
C16 C18 1.533(5) . ?
C10 C12 1.504(7) . ?
C10 C11 1.508(6) . ?
C29 C28 1.400(6) . ?
C25 C26 1.392(6) . ?
C27 C28 1.348(7) . ?
C27 C26 1.356(7) . ?
C00Z C010 1.747(15) . ?
C00Z C010 1.748(13) 3_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 P1 N1 102.63(12) . . ?
N2 P1 C24 99.86(13) . . ?
N1 P1 C24 98.45(13) . . ?
C13 N4 C16 127.4(2) . . ?
C14 N4 C13 108.9(2) . . ?
C14 N4 C16 123.6(2) . . ?
C13 N3 C20 124.8(2) . . ?
C15 N3 C13 109.7(2) . . ?
C15 N3 C20 125.5(3) . . ?
C13 N2 P1 137.6(2) . . ?
C1 N1 P1 121.6(2) . . ?
C1 C2 C7 122.8(3) . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 C7 118.9(3) . . ?
C2 C1 N1 119.3(3) . . ?
C6 C1 N1 120.3(3) . . ?
C6 C1 C2 120.4(3) . . ?
N3 C13 N4 104.6(2) . . ?
N2 C13 N4 131.6(3) . . ?
N2 C13 N3 123.4(2) . . ?
C1 C6 C5 118.4(3) . . ?
C1 C6 C10 121.8(3) . . ?
C5 C6 C10 119.8(3) . . ?
C2 C7 C9 111.3(3) . . ?
C8 C7 C2 111.3(3) . . ?
C8 C7 C9 110.8(3) . . ?
C4 C3 C2 121.7(3) . . ?
C29 C24 P1 118.7(3) . . ?
C25 C24 P1 123.9(3) . . ?
C25 C24 C29 117.4(3) . . ?
C4 C5 C6 121.3(3) . . ?
C15 C14 N4 108.3(3) . . ?
N3 C20 C21 109.4(3) . . ?
N3 C20 C22 108.9(3) . . ?
N3 C20 C23 109.1(3) . . ?
C21 C20 C22 111.8(3) . . ?
C21 C20 C23 108.9(3) . . ?
C23 C20 C22 108.7(3) . . ?
N4 C16 C19 108.8(3) . . ?
N4 C16 C17 110.1(3) . . ?
N4 C16 C18 108.7(3) . . ?
C19 C16 C18 108.3(3) . . ?
C17 C16 C19 113.4(3) . . ?
C17 C16 C18 107.4(3) . . ?
C5 C4 C3 119.8(3) . . ?
C14 C15 N3 108.5(3) . . ?
C12 C10 C6 110.5(3) . . ?
C12 C10 C11 110.9(5) . . ?
C11 C10 C6 113.4(4) . . ?
C24 C29 C28 120.4(4) . . ?
C24 C25 C26 121.1(4) . . ?
C28 C27 C26 118.9(4) . . ?
C27 C28 C29 121.3(4) . . ?
C27 C26 C25 120.9(4) . . ?
C010 C00Z C010 88.8(6) . 3_565 ?
C00Z C010 C00Z 91.2(6) . 3_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.662
_oxdiff_exptl_absorpt_empirical_full_min 0.667
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 2124041'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_audit_creation_date             2021-11-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6394)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H47 N4 P'
_chemical_formula_sum            'C39 H49 N4 P'
_chemical_formula_weight         604.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNP
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'
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                   9.4611(2)
_cell_length_b                   12.4141(3)
_cell_length_c                   16.7883(4)
_cell_angle_alpha                101.570(2)
_cell_angle_beta                 100.081(2)
_cell_angle_gamma                111.127(2)
_cell_volume                     1734.64(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11807
_cell_measurement_temperature    249.99(10)
_cell_measurement_theta_max      28.6720
_cell_measurement_theta_min      2.9910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27111
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.908
_diffrn_reflns_theta_min         2.617
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      249.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  36.00   0.50   10.00    --    7.20 -38.00 150.00  180
  2  ω    -19.00  31.00   0.50   10.00    --    7.20 -57.00  30.00  100
  3  ω    -70.00  37.00   0.50   10.00    --    7.20 -57.00  60.00  214
  4  ω    -80.00 -54.00   0.50   10.00    --    7.20 -57.00  30.00   52
  5  ω    -87.00  17.00   0.50   10.00    --   -7.60 -57.00 120.00  208
  6  ω    -97.00  -7.00   0.50   10.00    --   -7.60 -57.00 -60.00  180
  7  ω    -62.00  20.00   0.50   10.00    --   -7.60 -82.00 -90.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0481428000
_diffrn_orient_matrix_UB_12      0.0284175000
_diffrn_orient_matrix_UB_13      0.0421101000
_diffrn_orient_matrix_UB_21      -0.0183949000
_diffrn_orient_matrix_UB_22      -0.0571764000
_diffrn_orient_matrix_UB_23      0.0073680000
_diffrn_orient_matrix_UB_31      0.0656829000
_diffrn_orient_matrix_UB_32      -0.0035105000
_diffrn_orient_matrix_UB_33      -0.0133902000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6548
_reflns_number_total             8000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         8000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.084
_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)+(0.0690P)²+0.3066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1344
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(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:
 C35(H35), C3(H3), C20(H20), C39(H39), C18(H18), C4(H4), C5(H5), C27(H27),
 C29(H29), C36(H36), C37(H37), C38(H38), C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C33(H33A,H33B,H33C), C22(H22A,H22B,H22C),
 C11(H11A,H11B,H11C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.64456(4) 0.34504(3) 0.21893(2) 0.02857(11) Uani 1 1 d . . . . .
N1 N 0.53924(13) 0.28518(10) 0.28602(7) 0.0293(2) Uani 1 1 d . . . . .
H1 H 0.5730(18) 0.3348(14) 0.3341(10) 0.035 Uiso 1 1 d . U . . .
N2 N 0.82531(14) 0.35347(11) 0.25977(7) 0.0350(3) Uani 1 1 d . . . . .
N4 N 1.03562(15) 0.30669(12) 0.22900(9) 0.0452(3) Uani 1 1 d . . . . .
N3 N 0.95096(16) 0.40171(12) 0.14908(9) 0.0450(3) Uani 1 1 d . . . . .
C1 C 0.50973(14) 0.16638(11) 0.29199(8) 0.0279(3) Uani 1 1 d . . . . .
C34 C 0.65785(15) 0.49728(11) 0.26399(8) 0.0305(3) Uani 1 1 d . . . . .
C2 C 0.40985(15) 0.06601(11) 0.22227(8) 0.0311(3) Uani 1 1 d . . . . .
C13 C 0.92484(17) 0.35404(12) 0.21570(9) 0.0357(3) Uani 1 1 d . . . . .
C7 C 0.32653(16) 0.07846(12) 0.14095(9) 0.0352(3) Uani 1 1 d . . . . .
H7 H 0.344792 0.163445 0.150248 0.042 Uiso 1 1 calc R U . . .
C6 C 0.57542(17) 0.14955(12) 0.36867(9) 0.0365(3) Uani 1 1 d . . . . .
C16 C 0.88858(17) 0.48257(13) 0.12275(9) 0.0381(3) Uani 1 1 d . . . . .
C21 C 0.77241(18) 0.44151(13) 0.04667(9) 0.0402(3) Uani 1 1 d . . . . .
C25 C 1.05048(17) 0.23628(13) 0.28543(10) 0.0396(3) Uani 1 1 d . . . . .
C35 C 0.56128(18) 0.53944(14) 0.21904(10) 0.0416(3) Uani 1 1 d . . . . .
H35 H 0.492259 0.490796 0.166712 0.050 Uiso 1 1 calc R U . . .
C3 C 0.38534(18) -0.04897(12) 0.22967(10) 0.0404(3) Uani 1 1 d . . . . .
H3 H 0.321440 -0.115835 0.183892 0.048 Uiso 1 1 calc R U . . .
C17 C 0.95333(18) 0.60274(14) 0.17236(10) 0.0427(3) Uani 1 1 d . . . . .
C20 C 0.71695(19) 0.52230(14) 0.02224(10) 0.0435(4) Uani 1 1 d . . . . .
H20 H 0.636833 0.495499 -0.027371 0.052 Uiso 1 1 calc R U . . .
C39 C 0.75999(19) 0.57217(13) 0.34210(10) 0.0436(4) Uani 1 1 d . . . . .
H39 H 0.825143 0.545551 0.373193 0.052 Uiso 1 1 calc R U . . .
C18 C 0.89531(19) 0.68064(14) 0.14449(11) 0.0454(4) Uani 1 1 d . . . . .
H18 H 0.936435 0.760722 0.176790 0.054 Uiso 1 1 calc R U . . .
C19 C 0.77770(19) 0.64238(14) 0.06981(11) 0.0444(4) Uani 1 1 d . . . . .
C30 C 0.94240(18) 0.11625(14) 0.26485(10) 0.0423(3) Uani 1 1 d . . . . .
C4 C 0.4532(2) -0.06601(13) 0.30292(11) 0.0464(4) Uani 1 1 d . . . . .
H4 H 0.437043 -0.143376 0.305969 0.056 Uiso 1 1 calc R U . . .
C5 C 0.54548(19) 0.03249(14) 0.37176(10) 0.0456(4) Uani 1 1 d . . . . .
H5 H 0.588768 0.020276 0.421538 0.055 Uiso 1 1 calc R U . . .
C26 C 1.18191(19) 0.28636(15) 0.35491(11) 0.0470(4) Uani 1 1 d . . . . .
C27 C 1.2086(2) 0.21173(17) 0.40132(12) 0.0537(4) Uani 1 1 d . . . . .
H27 H 1.296898 0.243625 0.447346 0.064 Uiso 1 1 calc R U . . .
C29 C 0.9738(2) 0.04629(15) 0.31448(12) 0.0487(4) Uani 1 1 d . . . . .
H29 H 0.902464 -0.033351 0.302479 0.058 Uiso 1 1 calc R U . . .
C10 C 0.6763(2) 0.25484(14) 0.44761(10) 0.0498(4) Uani 1 1 d . . . . .
H10 H 0.654837 0.324495 0.440717 0.060 Uiso 1 1 calc R U . . .
C36 C 0.5671(2) 0.65350(16) 0.25167(13) 0.0562(5) Uani 1 1 d . . . . .
H36 H 0.501569 0.680482 0.221258 0.067 Uiso 1 1 calc R U . . .
C8 C 0.3927(2) 0.04403(15) 0.06796(10) 0.0506(4) Uani 1 1 d . . . . .
H8A H 0.503067 0.094593 0.082004 0.076 Uiso 1 1 calc R U . . .
H8B H 0.338958 0.054569 0.018011 0.076 Uiso 1 1 calc R U . . .
H8C H 0.377781 -0.038737 0.057929 0.076 Uiso 1 1 calc R U . . .
C28 C 1.1082(2) 0.09131(17) 0.38149(12) 0.0526(4) Uani 1 1 d . . . . .
C37 C 0.6691(2) 0.72655(15) 0.32853(13) 0.0587(5) Uani 1 1 d . . . . .
H37 H 0.673246 0.803100 0.349929 0.070 Uiso 1 1 calc R U . . .
C9 C 0.1487(2) 0.00453(18) 0.11778(12) 0.0586(5) Uani 1 1 d . . . . .
H9A H 0.126552 -0.079817 0.101871 0.088 Uiso 1 1 calc R U . . .
H9B H 0.098046 0.023850 0.071358 0.088 Uiso 1 1 calc R U . . .
H9C H 0.109876 0.023136 0.165551 0.088 Uiso 1 1 calc R U . . .
C38 C 0.7655(2) 0.68627(15) 0.37404(12) 0.0590(5) Uani 1 1 d . . . . .
H38 H 0.834356 0.735653 0.426235 0.071 Uiso 1 1 calc R U . . .
C33 C 0.7999(2) 0.06426(17) 0.19072(12) 0.0595(5) Uani 1 1 d . . . . .
H33A H 0.725186 0.095987 0.203626 0.089 Uiso 1 1 calc R U . . .
H33B H 0.753033 -0.021906 0.178655 0.089 Uiso 1 1 calc R U . . .
H33C H 0.830160 0.085402 0.142397 0.089 Uiso 1 1 calc R U . . .
C22 C 1.0824(2) 0.64565(17) 0.25281(12) 0.0618(5) Uani 1 1 d . . . . .
H22A H 1.114600 0.730395 0.277569 0.093 Uiso 1 1 calc R U . . .
H22B H 1.170586 0.631311 0.240581 0.093 Uiso 1 1 calc R U . . .
H22C H 1.044510 0.602629 0.291614 0.093 Uiso 1 1 calc R U . . .
C11 C 0.6363(3) 0.23045(19) 0.52913(12) 0.0654(5) Uani 1 1 d . . . . .
H11A H 0.672451 0.171702 0.542872 0.098 Uiso 1 1 calc R U . . .
H11B H 0.524441 0.200463 0.520792 0.098 Uiso 1 1 calc R U . . .
H11C H 0.687142 0.303973 0.574536 0.098 Uiso 1 1 calc R U . . .
C14 C 1.0754(3) 0.3838(2) 0.12358(15) 0.0675(6) Uani 1 1 d . . . . .
H14 H 1.115544 0.408087 0.080288 0.081 Uiso 1 1 calc R U . . .
C24 C 0.7109(3) 0.31318(16) -0.00777(12) 0.0616(5) Uani 1 1 d . . . . .
H24A H 0.796671 0.296863 -0.021795 0.092 Uiso 1 1 calc R U . . .
H24B H 0.635727 0.301784 -0.058650 0.092 Uiso 1 1 calc R U . . .
H24C H 0.661066 0.259192 0.022469 0.092 Uiso 1 1 calc R U . . .
C15 C 1.1264(2) 0.32584(19) 0.17223(14) 0.0655(6) Uani 1 1 d . . . . .
H15 H 1.208498 0.302209 0.168897 0.079 Uiso 1 1 calc R U . . .
C23 C 0.7187(3) 0.72926(18) 0.04018(15) 0.0685(5) Uani 1 1 d . . . . .
H23A H 0.802522 0.790273 0.028555 0.103 Uiso 1 1 calc R U . . .
H23B H 0.682489 0.766339 0.083382 0.103 Uiso 1 1 calc R U . . .
H23C H 0.633389 0.686457 -0.010261 0.103 Uiso 1 1 calc R U . . .
C31 C 1.2924(2) 0.41851(17) 0.37952(16) 0.0725(6) Uani 1 1 d . . . . .
H31A H 1.347374 0.433249 0.337207 0.109 Uiso 1 1 calc R U . . .
H31B H 1.366957 0.439246 0.432880 0.109 Uiso 1 1 calc R U . . .
H31C H 1.232887 0.466762 0.384083 0.109 Uiso 1 1 calc R U . . .
C32 C 1.1466(3) 0.0104(2) 0.43009(16) 0.0781(6) Uani 1 1 d . . . . .
H32A H 1.234964 -0.002535 0.416897 0.117 Uiso 1 1 calc R U . . .
H32B H 1.057250 -0.065564 0.414604 0.117 Uiso 1 1 calc R U . . .
H32C H 1.171883 0.048074 0.489580 0.117 Uiso 1 1 calc R U . . .
C12 C 0.8480(3) 0.2886(3) 0.45670(15) 0.1049(11) Uani 1 1 d . . . . .
H12A H 0.908066 0.357214 0.505195 0.157 Uiso 1 1 calc R U . . .
H12B H 0.873337 0.308300 0.407035 0.157 Uiso 1 1 calc R U . . .
H12C H 0.872968 0.222099 0.463717 0.157 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.7346(11) . ?
P1 N2 1.6844(12) . ?
P1 C34 1.8390(13) . ?
N1 H1 0.838(16) . ?
N1 C1 1.4266(16) . ?
N2 C13 1.2944(18) . ?
N4 C13 1.3815(18) . ?
N4 C25 1.4336(19) . ?
N4 C15 1.390(2) . ?
N3 C13 1.3853(18) . ?
N3 C16 1.4370(19) . ?
N3 C14 1.395(2) . ?
C1 C2 1.4123(18) . ?
C1 C6 1.4172(19) . ?
C34 C35 1.3929(19) . ?
C34 C39 1.392(2) . ?
C2 C7 1.5182(19) . ?
C2 C3 1.3961(19) . ?
C7 H7 0.9800 . ?
C7 C8 1.526(2) . ?
C7 C9 1.529(2) . ?
C6 C5 1.390(2) . ?
C6 C10 1.529(2) . ?
C16 C21 1.394(2) . ?
C16 C17 1.400(2) . ?
C21 C20 1.385(2) . ?
C21 C24 1.508(2) . ?
C25 C30 1.399(2) . ?
C25 C26 1.392(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(2) . ?
C17 C18 1.389(2) . ?
C17 C22 1.505(2) . ?
C20 H20 0.9300 . ?
C20 C19 1.391(2) . ?
C39 H39 0.9300 . ?
C39 C38 1.389(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(2) . ?
C19 C23 1.508(2) . ?
C30 C29 1.388(2) . ?
C30 C33 1.499(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(2) . ?
C5 H5 0.9300 . ?
C26 C27 1.385(2) . ?
C26 C31 1.515(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.389(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.540(2) . ?
C10 C12 1.496(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.372(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C28 C32 1.515(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.380(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C38 H38 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.329(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C15 H15 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C34 93.10(6) . . ?
N2 P1 N1 102.91(6) . . ?
N2 P1 C34 104.11(6) . . ?
P1 N1 H1 110.1(11) . . ?
C1 N1 P1 121.78(9) . . ?
C1 N1 H1 110.8(11) . . ?
C13 N2 P1 122.98(10) . . ?
C13 N4 C25 127.44(12) . . ?
C13 N4 C15 110.05(13) . . ?
C15 N4 C25 122.21(13) . . ?
C13 N3 C16 125.65(12) . . ?
C13 N3 C14 109.87(13) . . ?
C14 N3 C16 122.89(13) . . ?
C2 C1 N1 119.58(11) . . ?
C2 C1 C6 120.40(12) . . ?
C6 C1 N1 119.97(11) . . ?
C35 C34 P1 119.12(11) . . ?
C39 C34 P1 122.49(11) . . ?
C39 C34 C35 118.39(13) . . ?
C1 C2 C7 122.65(12) . . ?
C3 C2 C1 118.18(12) . . ?
C3 C2 C7 119.16(12) . . ?
N2 C13 N4 125.01(13) . . ?
N2 C13 N3 130.67(13) . . ?
N4 C13 N3 104.30(12) . . ?
C2 C7 H7 107.6 . . ?
C2 C7 C8 111.75(12) . . ?
C2 C7 C9 111.57(13) . . ?
C8 C7 H7 107.6 . . ?
C8 C7 C9 110.41(13) . . ?
C9 C7 H7 107.6 . . ?
C1 C6 C10 122.48(12) . . ?
C5 C6 C1 118.29(13) . . ?
C5 C6 C10 119.22(13) . . ?
C21 C16 N3 119.48(14) . . ?
C21 C16 C17 121.86(14) . . ?
C17 C16 N3 118.56(14) . . ?
C16 C21 C24 120.73(15) . . ?
C20 C21 C16 118.09(14) . . ?
C20 C21 C24 121.18(15) . . ?
C30 C25 N4 119.43(14) . . ?
C26 C25 N4 118.37(14) . . ?
C26 C25 C30 121.88(14) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.60(15) . . ?
C36 C35 H35 119.7 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.76(13) . . ?
C4 C3 H3 119.1 . . ?
C16 C17 C22 120.77(15) . . ?
C18 C17 C16 117.81(15) . . ?
C18 C17 C22 121.42(15) . . ?
C21 C20 H20 119.1 . . ?
C21 C20 C19 121.85(15) . . ?
C19 C20 H20 119.1 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.61(15) . . ?
C38 C39 H39 119.7 . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 121.90(15) . . ?
C19 C18 H18 119.0 . . ?
C20 C19 C23 120.67(16) . . ?
C18 C19 C20 118.45(14) . . ?
C18 C19 C23 120.87(16) . . ?
C25 C30 C33 121.24(15) . . ?
C29 C30 C25 117.55(15) . . ?
C29 C30 C33 121.19(15) . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.53(13) . . ?
C5 C4 H4 120.2 . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.73(14) . . ?
C4 C5 H5 119.1 . . ?
C25 C26 C31 121.24(16) . . ?
C27 C26 C25 117.96(15) . . ?
C27 C26 C31 120.81(17) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.19(17) . . ?
C28 C27 H27 118.9 . . ?
C30 C29 H29 118.9 . . ?
C30 C29 C28 122.16(15) . . ?
C28 C29 H29 118.9 . . ?
C6 C10 H10 107.4 . . ?
C6 C10 C11 113.00(14) . . ?
C11 C10 H10 107.4 . . ?
C12 C10 C6 111.47(17) . . ?
C12 C10 H10 107.4 . . ?
C12 C10 C11 109.87(16) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.33(16) . . ?
C37 C36 H36 119.8 . . ?
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 . . ?
C27 C28 C29 118.12(15) . . ?
C27 C28 C32 120.73(18) . . ?
C29 C28 C32 121.13(18) . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.90(15) . . ?
C38 C37 H37 120.1 . . ?
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 . . ?
C39 C38 H38 119.9 . . ?
C37 C38 C39 120.18(17) . . ?
C37 C38 H38 119.9 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 . . ?
N3 C14 H14 126.1 . . ?
C15 C14 N3 107.73(15) . . ?
C15 C14 H14 126.1 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C15 H15 126.0 . . ?
C14 C15 N4 108.05(15) . . ?
C14 C15 H15 126.0 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 N1 C1 C2 -67.29(15) . . . . ?
P1 N1 C1 C6 115.23(12) . . . . ?
P1 N2 C13 N4 -148.51(13) . . . . ?
P1 N2 C13 N3 33.5(2) . . . . ?
P1 C34 C35 C36 179.30(13) . . . . ?
P1 C34 C39 C38 -179.57(13) . . . . ?
N1 P1 N2 C13 155.90(11) . . . . ?
N1 P1 C34 C35 -103.83(12) . . . . ?
N1 P1 C34 C39 75.48(13) . . . . ?
N1 C1 C2 C7 -2.18(19) . . . . ?
N1 C1 C2 C3 179.00(12) . . . . ?
N1 C1 C6 C5 -179.28(13) . . . . ?
N1 C1 C6 C10 1.2(2) . . . . ?
N2 P1 N1 C1 -64.94(11) . . . . ?
N2 P1 C34 C35 152.03(11) . . . . ?
N2 P1 C34 C39 -28.66(13) . . . . ?
N4 C25 C30 C29 170.85(13) . . . . ?
N4 C25 C30 C33 -7.8(2) . . . . ?
N4 C25 C26 C27 -169.85(14) . . . . ?
N4 C25 C26 C31 10.4(2) . . . . ?
N3 C16 C21 C20 -178.73(13) . . . . ?
N3 C16 C21 C24 0.5(2) . . . . ?
N3 C16 C17 C18 177.86(13) . . . . ?
N3 C16 C17 C22 -1.7(2) . . . . ?
N3 C14 C15 N4 -0.2(3) . . . . ?
C1 C2 C7 C8 110.82(15) . . . . ?
C1 C2 C7 C9 -125.02(15) . . . . ?
C1 C2 C3 C4 1.2(2) . . . . ?
C1 C6 C5 C4 -0.6(2) . . . . ?
C1 C6 C10 C11 137.18(16) . . . . ?
C1 C6 C10 C12 -98.5(2) . . . . ?
C34 P1 N1 C1 -170.18(11) . . . . ?
C34 P1 N2 C13 -107.51(12) . . . . ?
C34 C35 C36 C37 0.4(3) . . . . ?
C34 C39 C38 C37 0.2(3) . . . . ?
C2 C1 C6 C5 3.3(2) . . . . ?
C2 C1 C6 C10 -176.30(14) . . . . ?
C2 C3 C4 C5 1.4(2) . . . . ?
C13 N4 C25 C30 73.7(2) . . . . ?
C13 N4 C25 C26 -112.69(18) . . . . ?
C13 N4 C15 C14 -0.1(2) . . . . ?
C13 N3 C16 C21 -109.62(18) . . . . ?
C13 N3 C16 C17 74.0(2) . . . . ?
C13 N3 C14 C15 0.3(2) . . . . ?
C7 C2 C3 C4 -177.66(14) . . . . ?
C6 C1 C2 C7 175.29(12) . . . . ?
C6 C1 C2 C3 -3.53(19) . . . . ?
C16 N3 C13 N2 12.0(3) . . . . ?
C16 N3 C13 N4 -166.29(15) . . . . ?
C16 N3 C14 C15 166.72(18) . . . . ?
C16 C21 C20 C19 2.2(2) . . . . ?
C16 C17 C18 C19 -0.4(2) . . . . ?
C21 C16 C17 C18 1.6(2) . . . . ?
C21 C16 C17 C22 -177.96(15) . . . . ?
C21 C20 C19 C18 -1.1(2) . . . . ?
C21 C20 C19 C23 177.99(15) . . . . ?
C25 N4 C13 N2 8.2(3) . . . . ?
C25 N4 C13 N3 -173.45(15) . . . . ?
C25 N4 C15 C14 174.03(18) . . . . ?
C25 C30 C29 C28 -1.1(2) . . . . ?
C25 C26 C27 C28 -1.1(3) . . . . ?
C35 C34 C39 C38 -0.3(2) . . . . ?
C35 C36 C37 C38 -0.5(3) . . . . ?
C3 C2 C7 C8 -70.37(17) . . . . ?
C3 C2 C7 C9 53.79(18) . . . . ?
C3 C4 C5 C6 -1.7(3) . . . . ?
C17 C16 C21 C20 -2.5(2) . . . . ?
C17 C16 C21 C24 176.73(14) . . . . ?
C17 C18 C19 C20 0.2(2) . . . . ?
C17 C18 C19 C23 -178.94(16) . . . . ?
C39 C34 C35 C36 0.0(2) . . . . ?
C30 C25 C26 C27 3.6(2) . . . . ?
C30 C25 C26 C31 -176.17(16) . . . . ?
C30 C29 C28 C27 3.5(3) . . . . ?
C30 C29 C28 C32 -174.83(17) . . . . ?
C5 C6 C10 C11 -42.4(2) . . . . ?
C5 C6 C10 C12 82.0(2) . . . . ?
C26 C25 C30 C29 -2.5(2) . . . . ?
C26 C25 C30 C33 178.89(15) . . . . ?
C26 C27 C28 C29 -2.3(3) . . . . ?
C26 C27 C28 C32 175.97(17) . . . . ?
C10 C6 C5 C4 178.94(16) . . . . ?
C36 C37 C38 C39 0.2(3) . . . . ?
C33 C30 C29 C28 177.50(16) . . . . ?
C22 C17 C18 C19 179.13(15) . . . . ?
C14 N3 C13 N2 177.88(17) . . . . ?
C14 N3 C13 N4 -0.38(19) . . . . ?
C14 N3 C16 C21 86.2(2) . . . . ?
C14 N3 C16 C17 -90.2(2) . . . . ?
C24 C21 C20 C19 -176.95(15) . . . . ?
C15 N4 C13 N2 -178.11(16) . . . . ?
C15 N4 C13 N3 0.29(19) . . . . ?
C15 N4 C25 C30 -99.3(2) . . . . ?
C15 N4 C25 C26 74.3(2) . . . . ?
C31 C26 C27 C28 178.67(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.492
_oxdiff_exptl_absorpt_empirical_full_min 0.601
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2a
_database_code_depnum_ccdc_archive 'CCDC 2124040'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H64 Al N4 P'
_chemical_formula_sum            'C47 H64 Al N4 P'
_chemical_formula_weight         742.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

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

_cell_length_a                   13.5229(5)
_cell_length_b                   18.5921(8)
_cell_length_c                   18.0626(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.669(4)
_cell_angle_gamma                90
_cell_volume                     4462.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11703
_cell_measurement_theta_min      3.0270
_cell_measurement_theta_max      27.7710

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.116
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95218
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39839
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.543
_diffrn_reflns_theta_max         28.929
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10308
_reflns_number_gt                7579
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10308
_refine_ls_number_parameters     492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.2079
_refine_ls_wR_factor_gt          0.1954
_refine_ls_goodness_of_fit_ref   1.355
_refine_ls_restrained_S_all      1.355
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.60454(3) 0.69636(3) 0.33535(3) 0.03281(16) Uani 1 1 d . . . . .
Al1 Al 0.56520(5) 0.57461(3) 0.24957(3) 0.04130(19) Uani 1 1 d . . . . .
N4 N 0.36564(11) 0.69693(8) 0.16780(8) 0.0318(3) Uani 1 1 d . . . . .
N2 N 0.50040(11) 0.66816(8) 0.26822(8) 0.0302(3) Uani 1 1 d . . . . .
N3 N 0.40800(11) 0.78162(8) 0.25104(8) 0.0332(4) Uani 1 1 d . . . . .
N1 N 0.66495(11) 0.62072(9) 0.31818(8) 0.0343(4) Uani 1 1 d . . . . .
C15 C 0.43060(12) 0.71216(9) 0.23338(9) 0.0276(4) Uani 1 1 d . . . . .
C30 C 0.35843(14) 0.63134(10) 0.12340(10) 0.0342(4) Uani 1 1 d . . . . .
C18 C 0.42938(14) 0.81931(10) 0.32254(11) 0.0342(4) Uani 1 1 d . . . . .
C42 C 0.56001(14) 0.67874(11) 0.42444(11) 0.0388(5) Uani 1 1 d . . . . .
C31 C 0.30746(16) 0.57271(11) 0.14673(12) 0.0419(5) Uani 1 1 d . . . . .
C3 C 0.77205(14) 0.61525(10) 0.33745(11) 0.0363(4) Uani 1 1 d . . . . .
C4 C 0.81590(15) 0.57375(11) 0.40043(12) 0.0432(5) Uani 1 1 d . . . . .
C16 C 0.30475(15) 0.75601(11) 0.14513(12) 0.0423(5) Uani 1 1 d . . . . .
H16 H 0.255279 0.758994 0.101982 0.051 Uiso 1 1 calc R U . . .
C17 C 0.32958(16) 0.80698(11) 0.19561(12) 0.0447(5) Uani 1 1 d . . . . .
H17 H 0.300014 0.852217 0.194620 0.054 Uiso 1 1 calc R U . . .
C19 C 0.36281(15) 0.80906(11) 0.37232(12) 0.0420(5) Uani 1 1 d . . . . .
C23 C 0.50628(16) 0.87050(11) 0.33424(13) 0.0447(5) Uani 1 1 d . . . . .
C35 C 0.39382(17) 0.63343(12) 0.05596(11) 0.0460(5) Uani 1 1 d . . . . .
C8 C 0.83450(15) 0.64988(12) 0.29383(13) 0.0464(5) Uani 1 1 d . . . . .
C20 C 0.3783(2) 0.85119(14) 0.43755(14) 0.0586(6) Uani 1 1 d . . . . .
H20 H 0.335893 0.845490 0.472186 0.070 Uiso 1 1 calc R U . . .
C39 C 0.25766(18) 0.57587(13) 0.21562(14) 0.0538(6) Uani 1 1 d . . . . .
H39 H 0.302736 0.602345 0.255050 0.065 Uiso 1 1 calc R U . . .
C43 C 0.57612(16) 0.73190(13) 0.47920(12) 0.0484(5) Uani 1 1 d . . . . .
H43 H 0.605670 0.775043 0.468941 0.058 Uiso 1 1 calc R U . . .
C5 C 0.92048(18) 0.57107(14) 0.41899(16) 0.0597(7) Uani 1 1 d . . . . .
H5 H 0.949896 0.544189 0.460708 0.072 Uiso 1 1 calc R U . . .
C47 C 0.51726(18) 0.61461(13) 0.44266(13) 0.0517(6) Uani 1 1 d . . . . .
H47 H 0.505072 0.577984 0.407074 0.062 Uiso 1 1 calc R U . . .
C12 C 0.75357(18) 0.53029(14) 0.44482(13) 0.0542(6) Uani 1 1 d . . . . .
H12 H 0.682762 0.539042 0.422812 0.065 Uiso 1 1 calc R U . . .
C24 C 0.57279(17) 0.88475(13) 0.27700(16) 0.0573(6) Uani 1 1 d . . . . .
H24 H 0.579666 0.839596 0.250426 0.069 Uiso 1 1 calc R U . . .
C27 C 0.27396(17) 0.75768(13) 0.35645(15) 0.0541(6) Uani 1 1 d . . . . .
H27 H 0.283027 0.727329 0.313851 0.065 Uiso 1 1 calc R U . . .
C22 C 0.5168(2) 0.91017(13) 0.40109(16) 0.0631(7) Uani 1 1 d . . . . .
H22 H 0.567933 0.944193 0.411595 0.076 Uiso 1 1 calc R U . . .
C34 C 0.3795(2) 0.57100(15) 0.01158(14) 0.0649(7) Uani 1 1 d . . . . .
H34 H 0.402191 0.569945 -0.033983 0.078 Uiso 1 1 calc R U . . .
C32 C 0.2970(2) 0.51252(13) 0.10035(16) 0.0626(7) Uani 1 1 d . . . . .
H32 H 0.264947 0.471826 0.114383 0.075 Uiso 1 1 calc R U . . .
C7 C 0.93830(17) 0.64488(14) 0.31625(15) 0.0592(6) Uani 1 1 d . . . . .
H7 H 0.979815 0.668367 0.288334 0.071 Uiso 1 1 calc R U . . .
C21 C 0.4537(2) 0.90009(15) 0.45151(15) 0.0668(7) Uani 1 1 d . . . . .
H21 H 0.462648 0.927052 0.495615 0.080 Uiso 1 1 calc R U . . .
C33 C 0.3333(2) 0.51209(15) 0.03382(15) 0.0709(8) Uani 1 1 d . . . . .
H33 H 0.326033 0.471040 0.003892 0.085 Uiso 1 1 calc R U . . .
C9 C 0.7947(2) 0.69312(15) 0.22353(14) 0.0642(7) Uani 1 1 d . . . . .
H9 H 0.721217 0.688365 0.213534 0.077 Uiso 1 1 calc R U . . .
C45 C 0.5081(2) 0.65765(17) 0.56610(14) 0.0675(7) Uani 1 1 d . . . . .
H45 H 0.491157 0.650303 0.613134 0.081 Uiso 1 1 calc R U . . .
C46 C 0.4925(2) 0.60446(16) 0.51309(15) 0.0648(7) Uani 1 1 d . . . . .
H46 H 0.464983 0.560868 0.524357 0.078 Uiso 1 1 calc R U . . .
C6 C 0.98119(18) 0.60577(15) 0.37914(18) 0.0678(8) Uani 1 1 d . . . . .
H6 H 1.050762 0.603361 0.393799 0.081 Uiso 1 1 calc R U . . .
C36 C 0.4404(2) 0.69891(15) 0.02662(14) 0.0644(7) Uani 1 1 d . . . . .
H36 H 0.437301 0.734334 0.066298 0.077 Uiso 1 1 calc R U . . .
C44 C 0.5488(2) 0.72202(17) 0.54966(13) 0.0638(7) Uani 1 1 d . . . . .
H44 H 0.558251 0.758867 0.585090 0.077 Uiso 1 1 calc R U . . .
C1 C 0.6040(2) 0.55224(19) 0.15305(15) 0.0786(9) Uani 1 1 d . . . . .
H1A H 0.624051 0.595608 0.131053 0.118 Uiso 1 1 calc R U . . .
H1B H 0.547795 0.531278 0.119740 0.118 Uiso 1 1 calc R U . . .
H1C H 0.659079 0.518862 0.160972 0.118 Uiso 1 1 calc R U . . .
C41 C 0.2386(2) 0.50191(16) 0.24743(19) 0.0800(9) Uani 1 1 d . . . . .
H41A H 0.186340 0.477772 0.213220 0.120 Uiso 1 1 calc R U . . .
H41B H 0.218422 0.507686 0.295304 0.120 Uiso 1 1 calc R U . . .
H41C H 0.299234 0.473868 0.253721 0.120 Uiso 1 1 calc R U . . .
C28 C 0.1759(2) 0.79935(18) 0.3328(2) 0.0829(9) Uani 1 1 d . . . . .
H28A H 0.164026 0.828798 0.373895 0.124 Uiso 1 1 calc R U . . .
H28B H 0.121186 0.766136 0.319181 0.124 Uiso 1 1 calc R U . . .
H28C H 0.180799 0.829325 0.290312 0.124 Uiso 1 1 calc R U . . .
C29 C 0.2689(2) 0.7083(2) 0.4227(2) 0.0960(11) Uani 1 1 d . . . . .
H29A H 0.332605 0.684859 0.438052 0.144 Uiso 1 1 calc R U . . .
H29B H 0.217453 0.672798 0.407913 0.144 Uiso 1 1 calc R U . . .
H29C H 0.253320 0.736067 0.463828 0.144 Uiso 1 1 calc R U . . .
C2 C 0.5096(2) 0.48617(14) 0.28602(18) 0.0754(9) Uani 1 1 d . . . . .
H2A H 0.563313 0.457961 0.313972 0.113 Uiso 1 1 calc R U . . .
H2B H 0.475533 0.458827 0.243831 0.113 Uiso 1 1 calc R U . . .
H2C H 0.462922 0.498659 0.318015 0.113 Uiso 1 1 calc R U . . .
C40 C 0.1591(2) 0.6167(2) 0.1982(2) 0.0900(10) Uani 1 1 d . . . . .
H40A H 0.171359 0.664755 0.182694 0.135 Uiso 1 1 calc R U . . .
H40B H 0.129299 0.618517 0.242515 0.135 Uiso 1 1 calc R U . . .
H40C H 0.114089 0.592744 0.158531 0.135 Uiso 1 1 calc R U . . .
C13 C 0.7730(2) 0.44961(17) 0.4370(2) 0.0862(9) Uani 1 1 d . . . . .
H13A H 0.754494 0.435776 0.385108 0.129 Uiso 1 1 calc R U . . .
H13B H 0.733672 0.422854 0.466609 0.129 Uiso 1 1 calc R U . . .
H13C H 0.843153 0.439703 0.454507 0.129 Uiso 1 1 calc R U . . .
C10 C 0.8326(3) 0.6627(3) 0.15507(18) 0.1069(13) Uani 1 1 d . . . . .
H10A H 0.806773 0.691156 0.111440 0.160 Uiso 1 1 calc R U . . .
H10B H 0.810067 0.613907 0.146603 0.160 Uiso 1 1 calc R U . . .
H10C H 0.904842 0.663920 0.164287 0.160 Uiso 1 1 calc R U . . .
C25 C 0.5238(3) 0.9397(2) 0.2191(3) 0.1175(16) Uani 1 1 d . . . . .
H25A H 0.461695 0.920586 0.191777 0.176 Uiso 1 1 calc R U . . .
H25B H 0.568230 0.949907 0.184670 0.176 Uiso 1 1 calc R U . . .
H25C H 0.510680 0.983106 0.244312 0.176 Uiso 1 1 calc R U . . .
C26 C 0.6777(2) 0.9101(2) 0.3124(3) 0.1045(13) Uani 1 1 d . . . . .
H26A H 0.674436 0.958802 0.329601 0.157 Uiso 1 1 calc R U . . .
H26B H 0.720712 0.907925 0.275757 0.157 Uiso 1 1 calc R U . . .
H26C H 0.704284 0.879729 0.354377 0.157 Uiso 1 1 calc R U . . .
C11 C 0.8183(3) 0.7712(2) 0.2332(2) 0.1092(13) Uani 1 1 d . . . . .
H11A H 0.787782 0.790234 0.272946 0.164 Uiso 1 1 calc R U . . .
H11B H 0.792460 0.796146 0.187085 0.164 Uiso 1 1 calc R U . . .
H11C H 0.889904 0.777621 0.245639 0.164 Uiso 1 1 calc R U . . .
C14 C 0.7689(3) 0.5528(3) 0.52757(16) 0.1015(12) Uani 1 1 d . . . . .
H14A H 0.838139 0.545995 0.550657 0.152 Uiso 1 1 calc R U . . .
H14B H 0.726901 0.524019 0.553214 0.152 Uiso 1 1 calc R U . . .
H14C H 0.751363 0.602607 0.530808 0.152 Uiso 1 1 calc R U . . .
C37 C 0.3737(5) 0.7306(3) -0.0377(3) 0.167(3) Uani 1 1 d . . . . .
H37A H 0.390402 0.780427 -0.041956 0.251 Uiso 1 1 calc R U . . .
H37B H 0.305239 0.726508 -0.030811 0.251 Uiso 1 1 calc R U . . .
H37C H 0.381532 0.705710 -0.082876 0.251 Uiso 1 1 calc R U . . .
C38 C 0.5358(5) 0.6986(5) 0.0239(8) 0.413(11) Uani 1 1 d . . . . .
H38A H 0.545141 0.714915 -0.024820 0.619 Uiso 1 1 calc R U . . .
H38B H 0.561763 0.650682 0.032365 0.619 Uiso 1 1 calc R U . . .
H38C H 0.570984 0.730105 0.061989 0.619 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.6839(16) . ?
P1 N2 1.7596(15) . ?
P1 C42 1.849(2) . ?
P1 Al1 2.7391(8) . ?
Al1 N1 1.8631(16) . ?
Al1 C1 1.956(3) . ?
Al1 C2 1.971(3) . ?
Al1 N2 2.0038(16) . ?
N4 C15 1.367(2) . ?
N4 C16 1.388(2) . ?
N4 C30 1.453(2) . ?
N2 C15 1.318(2) . ?
N3 C15 1.378(2) . ?
N3 C17 1.399(2) . ?
N3 C18 1.451(2) . ?
N1 C3 1.429(2) . ?
C30 C35 1.389(3) . ?
C30 C31 1.396(3) . ?
C18 C19 1.398(3) . ?
C18 C23 1.397(3) . ?
C42 C43 1.387(3) . ?
C42 C47 1.391(3) . ?
C31 C32 1.389(3) . ?
C31 C39 1.522(3) . ?
C3 C8 1.412(3) . ?
C3 C4 1.411(3) . ?
C4 C5 1.393(3) . ?
C4 C12 1.502(3) . ?
C16 C17 1.315(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C19 C20 1.398(3) . ?
C19 C27 1.520(3) . ?
C23 C22 1.399(3) . ?
C23 C24 1.514(3) . ?
C35 C34 1.403(3) . ?
C35 C36 1.511(3) . ?
C8 C7 1.390(3) . ?
C8 C9 1.515(3) . ?
C20 C21 1.354(4) . ?
C20 H20 0.9300 . ?
C39 C40 1.516(4) . ?
C39 C41 1.530(4) . ?
C39 H39 0.9800 . ?
C43 C44 1.401(3) . ?
C43 H43 0.9300 . ?
C5 C6 1.352(4) . ?
C5 H5 0.9300 . ?
C47 C46 1.387(3) . ?
C47 H47 0.9300 . ?
C12 C14 1.529(4) . ?
C12 C13 1.534(4) . ?
C12 H12 0.9800 . ?
C24 C25 1.523(4) . ?
C24 C26 1.520(4) . ?
C24 H24 0.9800 . ?
C27 C29 1.519(4) . ?
C27 C28 1.527(4) . ?
C27 H27 0.9800 . ?
C22 C21 1.372(4) . ?
C22 H22 0.9300 . ?
C34 C33 1.358(4) . ?
C34 H34 0.9300 . ?
C32 C33 1.380(4) . ?
C32 H32 0.9300 . ?
C7 C6 1.383(4) . ?
C7 H7 0.9300 . ?
C21 H21 0.9300 . ?
C33 H33 0.9300 . ?
C9 C11 1.490(5) . ?
C9 C10 1.532(4) . ?
C9 H9 0.9800 . ?
C45 C46 1.365(4) . ?
C45 C44 1.373(4) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C6 H6 0.9300 . ?
C36 C38 1.300(7) . ?
C36 C37 1.457(5) . ?
C36 H36 0.9800 . ?
C44 H44 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 N2 88.73(7) . . ?
N1 P1 C42 105.05(9) . . ?
N2 P1 C42 101.47(8) . . ?
N1 P1 Al1 41.89(5) . . ?
N2 P1 Al1 46.92(5) . . ?
C42 P1 Al1 106.58(7) . . ?
N1 Al1 C1 114.21(12) . . ?
N1 Al1 C2 115.82(10) . . ?
C1 Al1 C2 107.58(15) . . ?
N1 Al1 N2 76.95(7) . . ?
C1 Al1 N2 122.15(11) . . ?
C2 Al1 N2 117.53(11) . . ?
N1 Al1 P1 37.12(5) . . ?
C1 Al1 P1 128.60(12) . . ?
C2 Al1 P1 123.13(10) . . ?
N2 Al1 P1 39.90(4) . . ?
C15 N4 C16 110.03(15) . . ?
C15 N4 C30 128.22(15) . . ?
C16 N4 C30 121.71(15) . . ?
C15 N2 P1 123.72(13) . . ?
C15 N2 Al1 139.06(13) . . ?
P1 N2 Al1 93.18(7) . . ?
C15 N3 C17 108.75(15) . . ?
C15 N3 C18 129.97(15) . . ?
C17 N3 C18 118.31(15) . . ?
C3 N1 P1 121.25(13) . . ?
C3 N1 Al1 134.88(13) . . ?
P1 N1 Al1 100.99(7) . . ?
N2 C15 N4 125.00(16) . . ?
N2 C15 N3 129.89(16) . . ?
N4 C15 N3 105.08(14) . . ?
C35 C30 C31 123.77(18) . . ?
C35 C30 N4 117.50(17) . . ?
C31 C30 N4 118.38(17) . . ?
C19 C18 C23 123.07(19) . . ?
C19 C18 N3 117.43(17) . . ?
C23 C18 N3 118.94(18) . . ?
C43 C42 C47 117.4(2) . . ?
C43 C42 P1 117.46(17) . . ?
C47 C42 P1 125.07(16) . . ?
C32 C31 C30 116.6(2) . . ?
C32 C31 C39 120.9(2) . . ?
C30 C31 C39 122.32(18) . . ?
C8 C3 C4 119.57(18) . . ?
C8 C3 N1 121.03(17) . . ?
C4 C3 N1 119.40(18) . . ?
C5 C4 C3 118.0(2) . . ?
C5 C4 C12 119.8(2) . . ?
C3 C4 C12 122.07(18) . . ?
C17 C16 N4 107.71(17) . . ?
C17 C16 H16 126.1 . . ?
N4 C16 H16 126.1 . . ?
C16 C17 N3 108.42(17) . . ?
C16 C17 H17 125.8 . . ?
N3 C17 H17 125.8 . . ?
C18 C19 C20 116.8(2) . . ?
C18 C19 C27 123.02(19) . . ?
C20 C19 C27 120.1(2) . . ?
C22 C23 C18 116.4(2) . . ?
C22 C23 C24 121.2(2) . . ?
C18 C23 C24 122.4(2) . . ?
C30 C35 C34 116.4(2) . . ?
C30 C35 C36 124.3(2) . . ?
C34 C35 C36 119.2(2) . . ?
C7 C8 C3 118.9(2) . . ?
C7 C8 C9 117.6(2) . . ?
C3 C8 C9 123.56(19) . . ?
C21 C20 C19 121.6(2) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C31 C39 C40 110.8(2) . . ?
C31 C39 C41 113.8(2) . . ?
C40 C39 C41 109.0(2) . . ?
C31 C39 H39 107.7 . . ?
C40 C39 H39 107.7 . . ?
C41 C39 H39 107.7 . . ?
C42 C43 C44 121.4(2) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C6 C5 C4 123.0(2) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C46 C47 C42 121.0(2) . . ?
C46 C47 H47 119.5 . . ?
C42 C47 H47 119.5 . . ?
C4 C12 C14 112.7(2) . . ?
C4 C12 C13 110.7(2) . . ?
C14 C12 C13 111.3(3) . . ?
C4 C12 H12 107.3 . . ?
C14 C12 H12 107.3 . . ?
C13 C12 H12 107.3 . . ?
C23 C24 C25 110.4(2) . . ?
C23 C24 C26 113.1(3) . . ?
C25 C24 C26 109.5(3) . . ?
C23 C24 H24 107.9 . . ?
C25 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C19 C27 C29 112.4(2) . . ?
C19 C27 C28 110.4(2) . . ?
C29 C27 C28 111.3(2) . . ?
C19 C27 H27 107.5 . . ?
C29 C27 H27 107.5 . . ?
C28 C27 H27 107.5 . . ?
C21 C22 C23 121.6(2) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C33 C34 C35 121.3(2) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C33 C32 C31 121.1(2) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C6 C7 C8 121.5(2) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C20 C21 C22 120.5(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C11 C9 C8 112.6(3) . . ?
C11 C9 C10 110.9(3) . . ?
C8 C9 C10 111.1(2) . . ?
C11 C9 H9 107.3 . . ?
C8 C9 H9 107.3 . . ?
C10 C9 H9 107.3 . . ?
C46 C45 C44 119.7(2) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 120.8(3) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C5 C6 C7 119.0(2) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C38 C36 C37 116.3(6) . . ?
C38 C36 C35 119.4(4) . . ?
C37 C36 C35 111.6(3) . . ?
C38 C36 H36 102.0 . . ?
C37 C36 H36 102.0 . . ?
C35 C36 H36 102.0 . . ?
C45 C44 C43 119.6(2) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Al1 C2 H2A 109.5 . . ?
Al1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 P1 N2 C15 -158.19(15) . . . . ?
C42 P1 N2 C15 96.72(15) . . . . ?
Al1 P1 N2 C15 -161.22(18) . . . . ?
N1 P1 N2 Al1 3.04(7) . . . . ?
C42 P1 N2 Al1 -102.06(8) . . . . ?
N2 P1 N1 C3 160.15(15) . . . . ?
C42 P1 N1 C3 -98.31(15) . . . . ?
Al1 P1 N1 C3 163.47(19) . . . . ?
N2 P1 N1 Al1 -3.32(8) . . . . ?
C42 P1 N1 Al1 98.22(9) . . . . ?
C1 Al1 N1 C3 -37.3(2) . . . . ?
C2 Al1 N1 C3 88.6(2) . . . . ?
N2 Al1 N1 C3 -156.93(19) . . . . ?
P1 Al1 N1 C3 -159.9(2) . . . . ?
C1 Al1 N1 P1 122.64(12) . . . . ?
C2 Al1 N1 P1 -111.52(13) . . . . ?
N2 Al1 N1 P1 2.99(7) . . . . ?
P1 N2 C15 N4 160.97(14) . . . . ?
Al1 N2 C15 N4 10.3(3) . . . . ?
P1 N2 C15 N3 -16.7(3) . . . . ?
Al1 N2 C15 N3 -167.30(15) . . . . ?
C16 N4 C15 N2 -177.66(18) . . . . ?
C30 N4 C15 N2 0.4(3) . . . . ?
C16 N4 C15 N3 0.5(2) . . . . ?
C30 N4 C15 N3 178.49(17) . . . . ?
C17 N3 C15 N2 178.04(19) . . . . ?
C18 N3 C15 N2 -22.2(3) . . . . ?
C17 N3 C15 N4 0.0(2) . . . . ?
C18 N3 C15 N4 159.79(18) . . . . ?
C15 N4 C30 C35 -106.5(2) . . . . ?
C16 N4 C30 C35 71.3(2) . . . . ?
C15 N4 C30 C31 80.0(2) . . . . ?
C16 N4 C30 C31 -102.2(2) . . . . ?
C15 N3 C18 C19 -83.4(2) . . . . ?
C17 N3 C18 C19 74.8(2) . . . . ?
C15 N3 C18 C23 104.9(2) . . . . ?
C17 N3 C18 C23 -97.0(2) . . . . ?
N1 P1 C42 C43 133.47(15) . . . . ?
N2 P1 C42 C43 -134.75(15) . . . . ?
Al1 P1 C42 C43 177.07(14) . . . . ?
N1 P1 C42 C47 -42.3(2) . . . . ?
N2 P1 C42 C47 49.46(19) . . . . ?
Al1 P1 C42 C47 1.27(19) . . . . ?
C35 C30 C31 C32 3.2(3) . . . . ?
N4 C30 C31 C32 176.26(19) . . . . ?
C35 C30 C31 C39 -171.7(2) . . . . ?
N4 C30 C31 C39 1.4(3) . . . . ?
P1 N1 C3 C8 -75.4(2) . . . . ?
Al1 N1 C3 C8 81.4(2) . . . . ?
P1 N1 C3 C4 105.52(19) . . . . ?
Al1 N1 C3 C4 -97.7(2) . . . . ?
C8 C3 C4 C5 2.6(3) . . . . ?
N1 C3 C4 C5 -178.27(19) . . . . ?
C8 C3 C4 C12 -174.4(2) . . . . ?
N1 C3 C4 C12 4.7(3) . . . . ?
C15 N4 C16 C17 -0.8(2) . . . . ?
C30 N4 C16 C17 -179.00(19) . . . . ?
N4 C16 C17 N3 0.8(3) . . . . ?
C15 N3 C17 C16 -0.6(2) . . . . ?
C18 N3 C17 C16 -163.03(19) . . . . ?
C23 C18 C19 C20 -2.3(3) . . . . ?
N3 C18 C19 C20 -173.66(18) . . . . ?
C23 C18 C19 C27 174.9(2) . . . . ?
N3 C18 C19 C27 3.5(3) . . . . ?
C19 C18 C23 C22 2.6(3) . . . . ?
N3 C18 C23 C22 173.82(18) . . . . ?
C19 C18 C23 C24 -175.33(19) . . . . ?
N3 C18 C23 C24 -4.1(3) . . . . ?
C31 C30 C35 C34 -2.5(3) . . . . ?
N4 C30 C35 C34 -175.63(19) . . . . ?
C31 C30 C35 C36 174.0(2) . . . . ?
N4 C30 C35 C36 0.9(3) . . . . ?
C4 C3 C8 C7 -3.0(3) . . . . ?
N1 C3 C8 C7 177.95(19) . . . . ?
C4 C3 C8 C9 177.5(2) . . . . ?
N1 C3 C8 C9 -1.6(3) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C27 C19 C20 C21 -176.6(2) . . . . ?
C32 C31 C39 C40 -97.8(3) . . . . ?
C30 C31 C39 C40 76.9(3) . . . . ?
C32 C31 C39 C41 25.4(3) . . . . ?
C30 C31 C39 C41 -159.9(2) . . . . ?
C47 C42 C43 C44 -1.1(3) . . . . ?
P1 C42 C43 C44 -177.23(18) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C12 C4 C5 C6 176.5(3) . . . . ?
C43 C42 C47 C46 -0.4(3) . . . . ?
P1 C42 C47 C46 175.39(18) . . . . ?
C5 C4 C12 C14 62.8(3) . . . . ?
C3 C4 C12 C14 -120.3(3) . . . . ?
C5 C4 C12 C13 -62.6(3) . . . . ?
C3 C4 C12 C13 114.3(2) . . . . ?
C22 C23 C24 C25 -91.5(3) . . . . ?
C18 C23 C24 C25 86.3(3) . . . . ?
C22 C23 C24 C26 31.7(3) . . . . ?
C18 C23 C24 C26 -150.5(2) . . . . ?
C18 C19 C27 C29 131.1(3) . . . . ?
C20 C19 C27 C29 -51.9(3) . . . . ?
C18 C19 C27 C28 -104.0(3) . . . . ?
C20 C19 C27 C28 73.1(3) . . . . ?
C18 C23 C22 C21 -1.2(4) . . . . ?
C24 C23 C22 C21 176.7(2) . . . . ?
C30 C35 C34 C33 0.2(4) . . . . ?
C36 C35 C34 C33 -176.6(3) . . . . ?
C30 C31 C32 C33 -1.5(4) . . . . ?
C39 C31 C32 C33 173.4(2) . . . . ?
C3 C8 C7 C6 1.3(4) . . . . ?
C9 C8 C7 C6 -179.2(2) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C23 C22 C21 C20 -0.3(4) . . . . ?
C35 C34 C33 C32 1.4(4) . . . . ?
C31 C32 C33 C34 -0.6(4) . . . . ?
C7 C8 C9 C11 -66.2(3) . . . . ?
C3 C8 C9 C11 113.3(3) . . . . ?
C7 C8 C9 C10 58.9(3) . . . . ?
C3 C8 C9 C10 -121.6(3) . . . . ?
C44 C45 C46 C47 -0.1(4) . . . . ?
C42 C47 C46 C45 1.0(4) . . . . ?
C4 C5 C6 C7 -1.1(4) . . . . ?
C8 C7 C6 C5 0.7(4) . . . . ?
C30 C35 C36 C38 111.3(9) . . . . ?
C34 C35 C36 C38 -72.2(9) . . . . ?
C30 C35 C36 C37 -108.2(4) . . . . ?
C34 C35 C36 C37 68.2(4) . . . . ?
C46 C45 C44 C43 -1.4(4) . . . . ?
C42 C43 C44 C45 2.0(4) . . . . ?

_refine_diff_density_max         0.863
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2124042'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_audit_creation_date             2021-11-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6394)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C41 H52 Al N4 P), C3 H3'
_chemical_formula_sum            'C85 H107 Al2 N8 P2'
_chemical_formula_weight         1356.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNPAl
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      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                   10.2350(2)
_cell_length_b                   19.8700(3)
_cell_length_c                   20.5541(4)
_cell_angle_alpha                99.080(2)
_cell_angle_beta                 91.255(2)
_cell_angle_gamma                100.416(2)
_cell_volume                     4054.20(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31142
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      27.7680
_cell_measurement_theta_min      2.7860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1458
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            89802
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.080
_diffrn_reflns_theta_min         2.641
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00 -21.00   0.50   32.37    --    7.20 -56.00 -34.00   50
  2  ω     -6.00  97.00   0.50   32.37    --    7.20  56.00 107.00  206
  3  ω     22.00  47.00   0.50   32.37    --   -7.60  56.00 107.00   50
  4  ω    -61.00 -36.00   0.50   32.37    --   -7.60 -56.00 -34.00   50
  5  ω    -82.00  97.00   0.50   32.37    --    7.20  19.00  60.00  358
  6  ω    -58.00 -32.00   0.50   32.37    --    7.20 -38.00-150.00   52
  7  ω     -6.00  20.00   0.50   32.37    --    7.20 -38.00-150.00   52
  8  ω    -61.00 -35.00   0.50   32.37    --    7.20 -82.00  90.00   52
  9  ω    -15.00  11.00   0.50   32.37    --    7.20 -82.00  90.00   52
 10  ω     -2.00  24.00   0.50   32.37    --    7.20  57.00  60.00   52
 11  ω    -82.00  38.00   0.50   32.37    --    7.20 -57.00-150.00  240
 12  ω    -48.00 -23.00   0.50   32.37    --    7.20  19.00   0.00   50
 13  ω     23.00  49.00   0.50   32.37    --    7.20  19.00   0.00   52
 14  ω    -60.00  36.00   0.50   32.37    --   -7.60 -82.00-180.00  192
 15  ω    -50.00 -22.00   0.50   32.37    --   -7.60 -82.00 -60.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0566250000
_diffrn_orient_matrix_UB_12      0.0016245000
_diffrn_orient_matrix_UB_13      -0.0193858000
_diffrn_orient_matrix_UB_21      -0.0185689000
_diffrn_orient_matrix_UB_22      0.0277979000
_diffrn_orient_matrix_UB_23      -0.0135597000
_diffrn_orient_matrix_UB_31      0.0377786000
_diffrn_orient_matrix_UB_32      0.0240546000
_diffrn_orient_matrix_UB_33      0.0257857000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14961
_reflns_number_total             19084
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         19084
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.050
_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)+(0.0628P)²+0.7250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1224
_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:
 C50(H50), C12(H12), C9(H9), C53(H53)
2.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C31(H31), C29(H29), C78(H78), C41(H41), C38(H38), C46(H46),
 C48(H48), C85(H85), C47(H47), C63(H63), C84(H84), C20(H20), C40(H40), C83(H83),
  C61(H61), C17(H17), C82(H82), C70(H70), C39(H39), C6(H6), C16(H16), C7(H7),
 C22(H22), C5(H5), C72(H72), C58(H58), C57(H57), C79(H79), C81(H81), C80(H80)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C35(H35A,H35B,H35C), C51(H51A,H51B,H51C), C42(H42A,H42B,
 H42C), C2(H2A,H2B,H2C), C43(H43A,H43B,H43C), C33(H33A,H33B,H33C), C67(H67A,
 H67B,H67C), C52(H52A,H52B,H52C), C13(H13A,H13B,H13C), C26(H26A,H26B,H26C),
 C24(H24A,H24B,H24C), C34(H34A,H34B,H34C), C74(H74A,H74B,H74C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C), C76(H76A,H76B,H76C), C10(H10A,H10B,H10C), C11(H11A,
 H11B,H11C), C75(H75A,H75B,H75C), C55(H55A,H55B,H55C), C14(H14A,H14B,H14C),
 C54(H54A,H54B,H54C), C25(H25A,H25B,H25C)
;
_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 0.59729(3) 0.24736(2) 0.36289(2) 0.03051(8) Uani 1 1 d . . . . .
P2 P 0.85266(3) 0.73456(2) 0.13115(2) 0.03146(8) Uani 1 1 d . . . . .
Al2 Al 1.04389(4) 0.76095(2) 0.23195(2) 0.03512(10) Uani 1 1 d . . . . .
Al1 Al 0.57223(4) 0.26388(2) 0.23351(2) 0.03634(10) Uani 1 1 d . . . . .
N5 N 0.97328(11) 0.80089(5) 0.16611(5) 0.0316(2) Uani 1 1 d . . . . .
N2 N 0.50505(11) 0.19688(5) 0.29302(5) 0.0324(2) Uani 1 1 d . . . . .
N1 N 0.65879(11) 0.30589(5) 0.31461(5) 0.0318(2) Uani 1 1 d . . . . .
N6 N 0.89714(11) 0.68633(5) 0.19079(5) 0.0324(2) Uani 1 1 d . . . . .
N4 N 0.33492(13) 0.10446(6) 0.24136(6) 0.0423(3) Uani 1 1 d . . . . .
N3 N 0.36746(13) 0.11077(6) 0.34712(5) 0.0413(3) Uani 1 1 d . . . . .
N7 N 0.72375(13) 0.58349(6) 0.16500(7) 0.0468(3) Uani 1 1 d . . . . .
N8 N 0.87302(13) 0.58597(6) 0.24266(7) 0.0490(3) Uani 1 1 d . . . . .
C44 C 0.96935(13) 0.86860(6) 0.15245(6) 0.0320(3) Uani 1 1 d . . . . .
C36 C 0.73123(14) 0.19780(7) 0.37179(7) 0.0349(3) Uani 1 1 d . . . . .
C3 C 0.72583(13) 0.37148(6) 0.34895(6) 0.0332(3) Uani 1 1 d . . . . .
C15 C 0.41127(14) 0.14231(7) 0.29484(6) 0.0335(3) Uani 1 1 d . . . . .
C45 C 0.87810(14) 0.90783(7) 0.18294(6) 0.0359(3) Uani 1 1 d . . . . .
C77 C 0.92584(15) 0.69175(7) 0.05778(7) 0.0388(3) Uani 1 1 d . . . . .
C27 C 0.34245(14) 0.11555(7) 0.17393(6) 0.0370(3) Uani 1 1 d . . . . .
C32 C 0.24735(15) 0.14800(7) 0.14905(7) 0.0400(3) Uani 1 1 d . . . . .
C28 C 0.43599(15) 0.08812(7) 0.13506(7) 0.0420(3) Uani 1 1 d . . . . .
C50 C 0.78013(15) 0.88076(8) 0.23142(7) 0.0413(3) Uani 1 1 d . . . . .
H50 H 0.802539 0.837267 0.240920 0.050 Uiso 1 1 calc R U . . .
C56 C 0.83536(14) 0.62404(7) 0.19799(7) 0.0373(3) Uani 1 1 d . . . . .
C18 C 0.41342(14) 0.12847(7) 0.41547(6) 0.0368(3) Uani 1 1 d . . . . .
C8 C 0.65310(15) 0.41915(7) 0.38194(7) 0.0412(3) Uani 1 1 d . . . . .
C30 C 0.33770(16) 0.12541(8) 0.04136(7) 0.0463(4) Uani 1 1 d . . . . .
C37 C 0.78582(16) 0.15994(7) 0.31985(8) 0.0435(3) Uani 1 1 d . . . . .
H37 H 0.754894 0.158638 0.276698 0.052 Uiso 1 1 calc R U . . .
C49 C 1.05769(15) 0.89684(7) 0.10749(7) 0.0401(3) Uani 1 1 d . . . . .
C4 C 0.86622(15) 0.38777(7) 0.35183(7) 0.0397(3) Uani 1 1 d . . . . .
C31 C 0.24727(16) 0.15191(8) 0.08214(7) 0.0453(3) Uani 1 1 d . . . . .
H31 H 0.184245 0.173071 0.064236 0.054 Uiso 1 1 calc R U . . .
C29 C 0.43170(16) 0.09426(8) 0.06847(7) 0.0475(4) Uani 1 1 d . . . . .
H29 H 0.493753 0.076927 0.041430 0.057 Uiso 1 1 calc R U . . .
C19 C 0.49983(15) 0.09020(8) 0.43922(7) 0.0441(3) Uani 1 1 d . . . . .
C59 C 0.63825(14) 0.60404(7) 0.11767(8) 0.0429(3) Uani 1 1 d . . . . .
C78 C 1.02803(17) 0.65458(8) 0.05967(8) 0.0507(4) Uani 1 1 d . . . . .
H78 H 1.064736 0.650028 0.100175 0.061 Uiso 1 1 calc R U . . .
C60 C 0.64316(15) 0.57902(8) 0.05100(9) 0.0497(4) Uani 1 1 d . . . . .
C68 C 0.98644(16) 0.60471(8) 0.28901(8) 0.0474(4) Uani 1 1 d . . . . .
C12 C 0.50243(16) 0.40673(8) 0.37796(8) 0.0492(4) Uani 1 1 d . . . . .
H12 H 0.470914 0.362735 0.348335 0.059 Uiso 1 1 calc R U . . .
C64 C 0.55389(15) 0.64898(8) 0.14171(8) 0.0469(4) Uani 1 1 d . . . . .
C69 C 1.10388(17) 0.58222(8) 0.27065(8) 0.0503(4) Uani 1 1 d . . . . .
C41 C 0.78251(16) 0.20033(8) 0.43549(7) 0.0445(3) Uani 1 1 d . . . . .
H41 H 0.748763 0.226287 0.470630 0.053 Uiso 1 1 calc R U . . .
C9 C 0.94826(15) 0.33955(8) 0.31395(8) 0.0472(4) Uani 1 1 d . . . . .
H9 H 0.887361 0.296615 0.294993 0.057 Uiso 1 1 calc R U . . .
C38 C 0.88629(17) 0.12404(8) 0.33203(9) 0.0536(4) Uani 1 1 d . . . . .
H38 H 0.922249 0.098856 0.297151 0.064 Uiso 1 1 calc R U . . .
C23 C 0.36239(15) 0.17975(8) 0.45598(8) 0.0465(4) Uani 1 1 d . . . . .
C46 C 0.87761(17) 0.97365(7) 0.16715(8) 0.0462(4) Uani 1 1 d . . . . .
H46 H 0.818236 0.999822 0.187030 0.055 Uiso 1 1 calc R U . . .
C48 C 1.05239(17) 0.96300(8) 0.09399(8) 0.0514(4) Uani 1 1 d . . . . .
H48 H 1.110757 0.981962 0.064783 0.062 Uiso 1 1 calc R U . . .
C62 C 0.48897(16) 0.65321(10) 0.02837(9) 0.0552(4) Uani 1 1 d . . . . .
C73 C 0.97042(19) 0.63847(9) 0.35213(9) 0.0562(4) Uani 1 1 d . . . . .
C85 C 1.13503(19) 0.02397(9) 0.49944(8) 0.0561(4) Uani 1 1 d . . . . .
H85 H 1.226108 0.040078 0.499005 0.067 Uiso 1 1 calc R U . . .
C47 C 0.96269(18) 1.00074(8) 0.12294(9) 0.0541(4) Uani 1 1 d . . . . .
H47 H 0.959557 1.044380 0.112690 0.065 Uiso 1 1 calc R U . . .
C63 C 0.47978(15) 0.67280(9) 0.09542(9) 0.0521(4) Uani 1 1 d . . . . .
H63 H 0.422541 0.702723 0.110098 0.063 Uiso 1 1 calc R U . . .
C84 C 1.0579(2) 0.06092(9) 0.53938(8) 0.0560(4) Uani 1 1 d . . . . .
H84 H 1.097084 0.102224 0.566106 0.067 Uiso 1 1 calc R U . . .
C20 C 0.53879(18) 0.10688(10) 0.50611(8) 0.0594(5) Uani 1 1 d . . . . .
H20 H 0.596916 0.082327 0.523180 0.071 Uiso 1 1 calc R U . . .
C40 C 0.88306(18) 0.16487(9) 0.44766(9) 0.0582(4) Uani 1 1 d . . . . .
H40 H 0.916786 0.167502 0.490556 0.070 Uiso 1 1 calc R U . . .
C83 C 0.9238(2) 0.03740(9) 0.54017(8) 0.0581(4) Uani 1 1 d . . . . .
H83 H 0.872198 0.062732 0.567371 0.070 Uiso 1 1 calc R U . . .
C61 C 0.56742(17) 0.60471(10) 0.00736(9) 0.0571(4) Uani 1 1 d . . . . .
H61 H 0.569303 0.588839 -0.037602 0.068 Uiso 1 1 calc R U . . .
C17 C 0.24464(19) 0.05070(8) 0.26055(8) 0.0568(5) Uani 1 1 d . . . . .
H17 H 0.181933 0.018208 0.233184 0.068 Uiso 1 1 calc R U . . .
C1 C 0.69070(19) 0.23490(9) 0.16476(8) 0.0560(4) Uani 1 1 d . . . . .
H1A H 0.751751 0.274804 0.156062 0.084 Uiso 1 1 calc R U . . .
H1B H 0.638666 0.213051 0.125122 0.084 Uiso 1 1 calc R U . . .
H1C H 0.739509 0.202693 0.179540 0.084 Uiso 1 1 calc R U . . .
C35 C 0.14699(19) 0.17721(10) 0.19220(9) 0.0606(4) Uani 1 1 d . . . . .
H35A H 0.090803 0.140279 0.208843 0.091 Uiso 1 1 calc R U . . .
H35B H 0.093686 0.199798 0.166795 0.091 Uiso 1 1 calc R U . . .
H35C H 0.192543 0.210176 0.228440 0.091 Uiso 1 1 calc R U . . .
C21 C 0.4948(2) 0.15795(11) 0.54754(8) 0.0662(6) Uani 1 1 d . . . . .
C51 C 0.63710(17) 0.86449(10) 0.20255(8) 0.0565(4) Uani 1 1 d . . . . .
H51A H 0.578733 0.846189 0.234076 0.085 Uiso 1 1 calc R U . . .
H51B H 0.630295 0.830871 0.162988 0.085 Uiso 1 1 calc R U . . .
H51C H 0.612302 0.906170 0.192439 0.085 Uiso 1 1 calc R U . . .
C82 C 0.8736(2) 0.69783(9) -0.00356(8) 0.0585(4) Uani 1 1 d . . . . .
H82 H 0.804425 0.722061 -0.006059 0.070 Uiso 1 1 calc R U . . .
C70 C 1.20622(19) 0.59428(9) 0.31918(10) 0.0589(4) Uani 1 1 d . . . . .
H70 H 1.285493 0.579619 0.308446 0.071 Uiso 1 1 calc R U . . .
C39 C 0.93249(18) 0.12597(9) 0.39627(10) 0.0593(5) Uani 1 1 d . . . . .
H39 H 0.997422 0.100722 0.404550 0.071 Uiso 1 1 calc R U . . .
C53 C 1.15898(16) 0.85706(9) 0.07536(8) 0.0522(4) Uani 1 1 d . . . . .
H53 H 1.134392 0.809034 0.082974 0.063 Uiso 1 1 calc R U . . .
C6 C 0.85961(19) 0.49494(9) 0.42455(9) 0.0602(5) Uani 1 1 d . . . . .
H6 H 0.904053 0.535164 0.451177 0.072 Uiso 1 1 calc R U . . .
C16 C 0.26476(18) 0.05450(9) 0.32511(8) 0.0564(4) Uani 1 1 d . . . . .
H16 H 0.218646 0.024918 0.351159 0.068 Uiso 1 1 calc R U . . .
C7 C 0.72290(19) 0.48019(8) 0.41974(8) 0.0552(4) Uani 1 1 d . . . . .
H7 H 0.675730 0.511639 0.442224 0.066 Uiso 1 1 calc R U . . .
C71 C 1.1947(2) 0.62712(9) 0.38259(10) 0.0633(5) Uani 1 1 d . . . . .
C22 C 0.40587(19) 0.19324(10) 0.52240(8) 0.0619(5) Uani 1 1 d . . . . .
H22 H 0.373893 0.227160 0.550742 0.074 Uiso 1 1 calc R U . . .
C5 C 0.93039(17) 0.44978(8) 0.38968(8) 0.0523(4) Uani 1 1 d . . . . .
H5 H 1.022782 0.460950 0.391466 0.063 Uiso 1 1 calc R U . . .
C42 C 1.22415(16) 0.74176(9) 0.22019(10) 0.0560(4) Uani 1 1 d . . . . .
H42A H 1.227759 0.714849 0.177382 0.084 Uiso 1 1 calc R U . . .
H42B H 1.246437 0.716300 0.253528 0.084 Uiso 1 1 calc R U . . .
H42C H 1.286412 0.784731 0.223919 0.084 Uiso 1 1 calc R U . . .
C2 C 0.44080(19) 0.31421(9) 0.20204(9) 0.0581(4) Uani 1 1 d . . . . .
H2A H 0.373798 0.317873 0.233699 0.087 Uiso 1 1 calc R U . . .
H2B H 0.400063 0.289459 0.160526 0.087 Uiso 1 1 calc R U . . .
H2C H 0.484481 0.359809 0.196563 0.087 Uiso 1 1 calc R U . . .
C43 C 1.0256(2) 0.80897(9) 0.32179(8) 0.0620(5) Uani 1 1 d . . . . .
H43A H 1.062163 0.857467 0.324894 0.093 Uiso 1 1 calc R U . . .
H43B H 1.072608 0.789621 0.352994 0.093 Uiso 1 1 calc R U . . .
H43C H 0.933226 0.803243 0.331272 0.093 Uiso 1 1 calc R U . . .
C33 C 0.53740(19) 0.05310(10) 0.16313(10) 0.0629(5) Uani 1 1 d . . . . .
H33A H 0.595508 0.086142 0.195080 0.094 Uiso 1 1 calc R U . . .
H33B H 0.588503 0.034810 0.128285 0.094 Uiso 1 1 calc R U . . .
H33C H 0.493007 0.015956 0.183969 0.094 Uiso 1 1 calc R U . . .
C72 C 1.0777(2) 0.64966(9) 0.39783(10) 0.0651(5) Uani 1 1 d . . . . .
H72 H 1.070153 0.673133 0.440049 0.078 Uiso 1 1 calc R U . . .
C67 C 0.72957(19) 0.52755(9) 0.02586(11) 0.0674(5) Uani 1 1 d . . . . .
H67A H 0.821053 0.550459 0.029475 0.101 Uiso 1 1 calc R U . . .
H67B H 0.704229 0.508645 -0.019506 0.101 Uiso 1 1 calc R U . . .
H67C H 0.718422 0.490783 0.051623 0.101 Uiso 1 1 calc R U . . .
C58 C 0.78396(19) 0.52294(9) 0.23761(11) 0.0679(5) Uani 1 1 d . . . . .
H58 H 0.787795 0.488377 0.262909 0.082 Uiso 1 1 calc R U . . .
C57 C 0.69319(19) 0.52137(9) 0.19029(11) 0.0660(5) Uani 1 1 d . . . . .
H57 H 0.621756 0.485402 0.176305 0.079 Uiso 1 1 calc R U . . .
C52 C 0.7916(2) 0.93099(10) 0.29684(8) 0.0666(5) Uani 1 1 d . . . . .
H52A H 0.760065 0.972138 0.290061 0.100 Uiso 1 1 calc R U . . .
H52B H 0.882949 0.943119 0.312949 0.100 Uiso 1 1 calc R U . . .
H52C H 0.738983 0.909194 0.328520 0.100 Uiso 1 1 calc R U . . .
C13 C 0.44557(19) 0.39961(10) 0.44550(9) 0.0670(5) Uani 1 1 d . . . . .
H13A H 0.472245 0.360787 0.461026 0.101 Uiso 1 1 calc R U . . .
H13B H 0.350239 0.392418 0.441463 0.101 Uiso 1 1 calc R U . . .
H13C H 0.478643 0.441182 0.476278 0.101 Uiso 1 1 calc R U . . .
C26 C 0.26869(19) 0.21913(10) 0.42870(11) 0.0688(5) Uani 1 1 d . . . . .
H26A H 0.229274 0.244419 0.464327 0.103 Uiso 1 1 calc R U . . .
H26B H 0.200129 0.187295 0.401179 0.103 Uiso 1 1 calc R U . . .
H26C H 0.316453 0.250971 0.403065 0.103 Uiso 1 1 calc R U . . .
C24 C 0.5535(2) 0.03517(9) 0.39497(10) 0.0649(5) Uani 1 1 d . . . . .
H24A H 0.481926 -0.002339 0.378138 0.097 Uiso 1 1 calc R U . . .
H24B H 0.617771 0.018202 0.419551 0.097 Uiso 1 1 calc R U . . .
H24C H 0.595029 0.054435 0.358903 0.097 Uiso 1 1 calc R U . . .
C79 C 1.0761(2) 0.62411(11) 0.00181(11) 0.0745(6) Uani 1 1 d . . . . .
H79 H 1.143792 0.598836 0.003846 0.089 Uiso 1 1 calc R U . . .
C34 C 0.3341(2) 0.13049(12) -0.03121(8) 0.0709(6) Uani 1 1 d . . . . .
H34A H 0.243362 0.122212 -0.047981 0.106 Uiso 1 1 calc R U . . .
H34B H 0.379238 0.096478 -0.054638 0.106 Uiso 1 1 calc R U . . .
H34C H 0.377497 0.176001 -0.037132 0.106 Uiso 1 1 calc R U . . .
C74 C 1.1210(2) 0.54664(10) 0.20239(10) 0.0677(5) Uani 1 1 d . . . . .
H74A H 1.135210 0.580265 0.173238 0.102 Uiso 1 1 calc R U . . .
H74B H 1.042410 0.512816 0.187381 0.102 Uiso 1 1 calc R U . . .
H74C H 1.196235 0.524020 0.202774 0.102 Uiso 1 1 calc R U . . .
C65 C 0.54809(19) 0.67363(11) 0.21439(9) 0.0638(5) Uani 1 1 d . . . . .
H65A H 0.541027 0.634812 0.237449 0.096 Uiso 1 1 calc R U . . .
H65B H 0.472015 0.695279 0.222155 0.096 Uiso 1 1 calc R U . . .
H65C H 0.627515 0.706549 0.229987 0.096 Uiso 1 1 calc R U . . .
C66 C 0.4182(2) 0.68488(13) -0.02098(11) 0.0789(6) Uani 1 1 d . . . . .
H66A H 0.357088 0.710859 0.001259 0.118 Uiso 1 1 calc R U . . .
H66B H 0.370298 0.648713 -0.054001 0.118 Uiso 1 1 calc R U . . .
H66C H 0.482297 0.715198 -0.041557 0.118 Uiso 1 1 calc R U . . .
C81 C 0.9238(3) 0.66796(13) -0.06136(9) 0.0859(7) Uani 1 1 d . . . . .
H81 H 0.889199 0.673002 -0.102158 0.103 Uiso 1 1 calc R U . . .
C76 C 0.8401(2) 0.65934(12) 0.37069(12) 0.0800(6) Uani 1 1 d . . . . .
H76A H 0.772050 0.618613 0.367480 0.120 Uiso 1 1 calc R U . . .
H76B H 0.816469 0.688760 0.341290 0.120 Uiso 1 1 calc R U . . .
H76C H 0.848698 0.683956 0.415147 0.120 Uiso 1 1 calc R U . . .
C10 C 1.0531(2) 0.32037(12) 0.35765(12) 0.0749(6) Uani 1 1 d . . . . .
H10A H 1.094178 0.285555 0.332653 0.112 Uiso 1 1 calc R U . . .
H10B H 1.011880 0.302669 0.394548 0.112 Uiso 1 1 calc R U . . .
H10C H 1.119465 0.360808 0.373319 0.112 Uiso 1 1 calc R U . . .
C11 C 1.0129(2) 0.37151(11) 0.25700(11) 0.0758(6) Uani 1 1 d . . . . .
H11A H 1.071733 0.414341 0.274122 0.114 Uiso 1 1 calc R U . . .
H11B H 0.945167 0.380279 0.228117 0.114 Uiso 1 1 calc R U . . .
H11C H 1.062456 0.340024 0.232929 0.114 Uiso 1 1 calc R U . . .
C75 C 1.3067(3) 0.63669(12) 0.43464(13) 0.0936(8) Uani 1 1 d . . . . .
H75A H 1.346498 0.684952 0.445204 0.140 Uiso 1 1 calc R U . . .
H75B H 1.372615 0.610545 0.418066 0.140 Uiso 1 1 calc R U . . .
H75C H 1.272021 0.620643 0.473611 0.140 Uiso 1 1 calc R U . . .
C55 C 1.2965(2) 0.88619(12) 0.10799(13) 0.0846(7) Uani 1 1 d . . . . .
H55A H 1.325789 0.932397 0.099113 0.127 Uiso 1 1 calc R U . . .
H55B H 1.357688 0.857344 0.090699 0.127 Uiso 1 1 calc R U . . .
H55C H 1.293082 0.887245 0.154767 0.127 Uiso 1 1 calc R U . . .
C80 C 1.0244(3) 0.63111(13) -0.05810(11) 0.0908(8) Uani 1 1 d . . . . .
H80 H 1.057325 0.610880 -0.096702 0.109 Uiso 1 1 calc R U . . .
C14 C 0.4511(2) 0.46357(11) 0.34849(14) 0.0859(7) Uani 1 1 d . . . . .
H14A H 0.482667 0.507612 0.375881 0.129 Uiso 1 1 calc R U . . .
H14B H 0.355614 0.454059 0.346077 0.129 Uiso 1 1 calc R U . . .
H14C H 0.482805 0.464734 0.304992 0.129 Uiso 1 1 calc R U . . .
C54 C 1.1604(3) 0.85539(15) 0.00081(11) 0.0943(8) Uani 1 1 d . . . . .
H54A H 1.072840 0.836360 -0.018786 0.141 Uiso 1 1 calc R U . . .
H54B H 1.221702 0.827076 -0.017378 0.141 Uiso 1 1 calc R U . . .
H54C H 1.187491 0.901673 -0.008252 0.141 Uiso 1 1 calc R U . . .
C25 C 0.5445(3) 0.17697(16) 0.61964(10) 0.1155(11) Uani 1 1 d . . . . .
H25A H 0.539866 0.135479 0.638588 0.173 Uiso 1 1 calc R U . . .
H25B H 0.490040 0.206114 0.643249 0.173 Uiso 1 1 calc R U . . .
H25C H 0.634999 0.201309 0.622538 0.173 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 Al1 2.7424(5) . ?
P1 N2 1.7615(11) . ?
P1 N1 1.6911(11) . ?
P1 C36 1.8484(14) . ?
P2 Al2 2.7400(5) . ?
P2 N5 1.6886(11) . ?
P2 N6 1.7698(11) . ?
P2 C77 1.8531(14) . ?
Al2 N5 1.8675(11) . ?
Al2 N6 1.9783(12) . ?
Al2 C42 1.9628(17) . ?
Al2 C43 1.9694(17) . ?
Al1 N2 1.9903(11) . ?
Al1 N1 1.8679(11) . ?
Al1 C1 1.9672(17) . ?
Al1 C2 1.9698(17) . ?
N5 C44 1.4243(16) . ?
N2 C15 1.3177(17) . ?
N1 C3 1.4257(16) . ?
N6 C56 1.3164(17) . ?
N4 C15 1.3688(17) . ?
N4 C27 1.4389(17) . ?
N4 C17 1.3937(19) . ?
N3 C15 1.3714(16) . ?
N3 C18 1.4401(17) . ?
N3 C16 1.3979(19) . ?
N7 C56 1.3692(19) . ?
N7 C59 1.4479(19) . ?
N7 C57 1.400(2) . ?
N8 C56 1.3686(18) . ?
N8 C68 1.441(2) . ?
N8 C58 1.397(2) . ?
C44 C45 1.4167(19) . ?
C44 C49 1.4153(19) . ?
C36 C37 1.394(2) . ?
C36 C41 1.3899(19) . ?
C3 C8 1.409(2) . ?
C3 C4 1.412(2) . ?
C45 C50 1.518(2) . ?
C45 C46 1.3971(19) . ?
C77 C78 1.388(2) . ?
C77 C82 1.390(2) . ?
C27 C32 1.391(2) . ?
C27 C28 1.392(2) . ?
C32 C31 1.390(2) . ?
C32 C35 1.507(2) . ?
C28 C29 1.394(2) . ?
C28 C33 1.502(2) . ?
C50 H50 0.9800 . ?
C50 C51 1.526(2) . ?
C50 C52 1.531(2) . ?
C18 C19 1.393(2) . ?
C18 C23 1.396(2) . ?
C8 C12 1.515(2) . ?
C8 C7 1.396(2) . ?
C30 C31 1.381(2) . ?
C30 C29 1.386(2) . ?
C30 C34 1.511(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.393(2) . ?
C49 C48 1.396(2) . ?
C49 C53 1.516(2) . ?
C4 C9 1.521(2) . ?
C4 C5 1.392(2) . ?
C31 H31 0.9300 . ?
C29 H29 0.9300 . ?
C19 C20 1.394(2) . ?
C19 C24 1.500(2) . ?
C59 C60 1.387(2) . ?
C59 C64 1.395(2) . ?
C78 H78 0.9300 . ?
C78 C79 1.389(2) . ?
C60 C61 1.387(2) . ?
C60 C67 1.508(2) . ?
C68 C69 1.396(2) . ?
C68 C73 1.391(2) . ?
C12 H12 0.9800 . ?
C12 C13 1.534(2) . ?
C12 C14 1.528(3) . ?
C64 C63 1.395(2) . ?
C64 C65 1.503(2) . ?
C69 C70 1.392(2) . ?
C69 C74 1.497(3) . ?
C41 H41 0.9300 . ?
C41 C40 1.387(2) . ?
C9 H9 0.9800 . ?
C9 C10 1.522(2) . ?
C9 C11 1.526(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(3) . ?
C23 C22 1.396(2) . ?
C23 C26 1.494(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.376(2) . ?
C48 H48 0.9300 . ?
C48 C47 1.375(3) . ?
C62 C63 1.382(2) . ?
C62 C61 1.387(3) . ?
C62 C66 1.511(2) . ?
C73 C72 1.392(3) . ?
C73 C76 1.506(3) . ?
C85 H85 0.9300 . ?
C85 C84 1.372(3) . ?
C85 C83 1.383(3) 2_756 ?
C47 H47 0.9300 . ?
C63 H63 0.9300 . ?
C84 H84 0.9300 . ?
C84 C83 1.369(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.370(3) . ?
C83 H83 0.9300 . ?
C61 H61 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.327(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C21 C22 1.383(3) . ?
C21 C25 1.523(2) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C82 H82 0.9300 . ?
C82 C81 1.394(3) . ?
C70 H70 0.9300 . ?
C70 C71 1.380(3) . ?
C39 H39 0.9300 . ?
C53 H53 0.9800 . ?
C53 C55 1.520(3) . ?
C53 C54 1.528(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.375(3) . ?
C6 C5 1.378(3) . ?
C16 H16 0.9300 . ?
C7 H7 0.9300 . ?
C71 C72 1.378(3) . ?
C71 C75 1.516(3) . ?
C22 H22 0.9300 . ?
C5 H5 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C72 H72 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C58 H58 0.9300 . ?
C58 C57 1.323(3) . ?
C57 H57 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C79 H79 0.9300 . ?
C79 C80 1.367(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C81 H81 0.9300 . ?
C81 C80 1.373(4) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C80 H80 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 P1 Al1 46.40(4) . . ?
N2 P1 C36 101.26(6) . . ?
N1 P1 Al1 42.01(4) . . ?
N1 P1 N2 88.41(5) . . ?
N1 P1 C36 104.83(6) . . ?
C36 P1 Al1 108.76(4) . . ?
N5 P2 Al2 42.05(4) . . ?
N5 P2 N6 88.11(5) . . ?
N5 P2 C77 105.37(6) . . ?
N6 P2 Al2 46.09(4) . . ?
N6 P2 C77 99.85(6) . . ?
C77 P2 Al2 106.49(5) . . ?
N5 Al2 P2 37.27(3) . . ?
N5 Al2 N6 77.38(5) . . ?
N5 Al2 C42 116.30(7) . . ?
N5 Al2 C43 113.37(6) . . ?
N6 Al2 P2 40.13(3) . . ?
C42 Al2 P2 123.16(6) . . ?
C42 Al2 N6 115.82(6) . . ?
C42 Al2 C43 111.46(8) . . ?
C43 Al2 P2 125.13(6) . . ?
C43 Al2 N6 118.70(8) . . ?
N2 Al1 P1 39.86(3) . . ?
N1 Al1 P1 37.30(3) . . ?
N1 Al1 N2 77.16(5) . . ?
N1 Al1 C1 114.64(7) . . ?
N1 Al1 C2 114.21(7) . . ?
C1 Al1 P1 124.47(6) . . ?
C1 Al1 N2 117.61(6) . . ?
C1 Al1 C2 112.97(8) . . ?
C2 Al1 P1 122.35(6) . . ?
C2 Al1 N2 115.69(7) . . ?
P2 N5 Al2 100.68(5) . . ?
C44 N5 P2 118.43(9) . . ?
C44 N5 Al2 137.95(9) . . ?
P1 N2 Al1 93.73(5) . . ?
C15 N2 P1 124.41(9) . . ?
C15 N2 Al1 140.61(9) . . ?
P1 N1 Al1 100.69(5) . . ?
C3 N1 P1 115.41(8) . . ?
C3 N1 Al1 141.54(8) . . ?
P2 N6 Al2 93.78(5) . . ?
C56 N6 P2 125.40(10) . . ?
C56 N6 Al2 140.75(10) . . ?
C15 N4 C27 127.21(11) . . ?
C15 N4 C17 110.28(11) . . ?
C17 N4 C27 122.51(12) . . ?
C15 N3 C18 128.97(11) . . ?
C15 N3 C16 109.55(11) . . ?
C16 N3 C18 121.48(11) . . ?
C56 N7 C59 126.16(12) . . ?
C56 N7 C57 109.54(13) . . ?
C57 N7 C59 123.79(13) . . ?
C56 N8 C68 127.53(12) . . ?
C56 N8 C58 109.93(13) . . ?
C58 N8 C68 122.53(13) . . ?
C45 C44 N5 121.00(12) . . ?
C49 C44 N5 119.34(12) . . ?
C49 C44 C45 119.65(12) . . ?
C37 C36 P1 125.14(11) . . ?
C41 C36 P1 116.62(11) . . ?
C41 C36 C37 118.21(13) . . ?
C8 C3 N1 120.40(12) . . ?
C8 C3 C4 119.80(12) . . ?
C4 C3 N1 119.76(12) . . ?
N2 C15 N4 125.01(11) . . ?
N2 C15 N3 130.10(12) . . ?
N4 C15 N3 104.89(11) . . ?
C44 C45 C50 122.53(12) . . ?
C46 C45 C44 118.56(13) . . ?
C46 C45 C50 118.91(13) . . ?
C78 C77 P2 125.05(12) . . ?
C78 C77 C82 118.14(15) . . ?
C82 C77 P2 116.81(13) . . ?
C32 C27 N4 117.89(13) . . ?
C32 C27 C28 122.90(12) . . ?
C28 C27 N4 118.95(13) . . ?
C27 C32 C35 121.87(14) . . ?
C31 C32 C27 117.25(14) . . ?
C31 C32 C35 120.88(14) . . ?
C27 C28 C29 117.16(13) . . ?
C27 C28 C33 121.84(14) . . ?
C29 C28 C33 121.00(15) . . ?
C45 C50 H50 107.5 . . ?
C45 C50 C51 112.02(12) . . ?
C45 C50 C52 111.75(14) . . ?
C51 C50 H50 107.5 . . ?
C51 C50 C52 110.39(14) . . ?
C52 C50 H50 107.5 . . ?
N6 C56 N7 129.74(13) . . ?
N6 C56 N8 125.14(13) . . ?
N8 C56 N7 105.12(12) . . ?
C19 C18 N3 118.34(13) . . ?
C19 C18 C23 122.83(13) . . ?
C23 C18 N3 118.67(13) . . ?
C3 C8 C12 122.58(13) . . ?
C7 C8 C3 118.56(14) . . ?
C7 C8 C12 118.85(14) . . ?
C31 C30 C29 118.57(13) . . ?
C31 C30 C34 120.59(16) . . ?
C29 C30 C34 120.84(16) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.54(15) . . ?
C38 C37 H37 119.7 . . ?
C44 C49 C53 121.02(12) . . ?
C48 C49 C44 118.95(14) . . ?
C48 C49 C53 120.01(14) . . ?
C3 C4 C9 121.49(13) . . ?
C5 C4 C3 119.02(14) . . ?
C5 C4 C9 119.49(14) . . ?
C32 C31 H31 118.9 . . ?
C30 C31 C32 122.17(14) . . ?
C30 C31 H31 118.9 . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 121.93(14) . . ?
C30 C29 H29 119.0 . . ?
C18 C19 C20 117.02(16) . . ?
C18 C19 C24 122.10(14) . . ?
C20 C19 C24 120.85(16) . . ?
C60 C59 N7 119.56(14) . . ?
C60 C59 C64 122.68(14) . . ?
C64 C59 N7 117.77(14) . . ?
C77 C78 H78 119.6 . . ?
C77 C78 C79 120.82(18) . . ?
C79 C78 H78 119.6 . . ?
C59 C60 C67 122.20(16) . . ?
C61 C60 C59 117.22(15) . . ?
C61 C60 C67 120.56(17) . . ?
C69 C68 N8 118.39(15) . . ?
C73 C68 N8 118.58(16) . . ?
C73 C68 C69 122.73(15) . . ?
C8 C12 H12 107.6 . . ?
C8 C12 C13 111.49(14) . . ?
C8 C12 C14 111.32(15) . . ?
C13 C12 H12 107.6 . . ?
C14 C12 H12 107.6 . . ?
C14 C12 C13 111.06(16) . . ?
C59 C64 C65 121.43(15) . . ?
C63 C64 C59 117.27(15) . . ?
C63 C64 C65 121.23(15) . . ?
C68 C69 C74 122.44(16) . . ?
C70 C69 C68 116.77(16) . . ?
C70 C69 C74 120.79(17) . . ?
C36 C41 H41 119.4 . . ?
C40 C41 C36 121.28(16) . . ?
C40 C41 H41 119.4 . . ?
C4 C9 H9 107.6 . . ?
C4 C9 C10 112.91(15) . . ?
C4 C9 C11 110.44(13) . . ?
C10 C9 H9 107.6 . . ?
C10 C9 C11 110.33(16) . . ?
C11 C9 H9 107.6 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.79(16) . . ?
C39 C38 H38 120.1 . . ?
C18 C23 C22 116.64(16) . . ?
C18 C23 C26 121.20(15) . . ?
C22 C23 C26 122.14(17) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 C45 121.71(15) . . ?
C47 C46 H46 119.1 . . ?
C49 C48 H48 119.3 . . ?
C47 C48 C49 121.41(15) . . ?
C47 C48 H48 119.3 . . ?
C63 C62 C61 118.27(16) . . ?
C63 C62 C66 121.08(18) . . ?
C61 C62 C66 120.64(18) . . ?
C68 C73 C72 117.31(17) . . ?
C68 C73 C76 121.03(17) . . ?
C72 C73 C76 121.61(18) . . ?
C84 C85 H85 120.3 . . ?
C84 C85 C83 119.48(17) . 2_756 ?
C83 C85 H85 120.3 2_756 . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.71(14) . . ?
C48 C47 H47 120.1 . . ?
C64 C63 H63 119.1 . . ?
C62 C63 C64 121.88(16) . . ?
C62 C63 H63 119.1 . . ?
C85 C84 H84 119.8 . . ?
C83 C84 C85 120.46(16) . . ?
C83 C84 H84 119.8 . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.48(17) . . ?
C21 C20 H20 118.8 . . ?
C41 C40 H40 120.1 . . ?
C39 C40 C41 119.76(16) . . ?
C39 C40 H40 120.1 . . ?
C85 C83 H83 120.0 2_756 . ?
C84 C83 C85 120.06(17) . 2_756 ?
C84 C83 H83 120.0 . . ?
C60 C61 C62 122.36(17) . . ?
C60 C61 H61 118.8 . . ?
C62 C61 H61 118.8 . . ?
N4 C17 H17 126.4 . . ?
C16 C17 N4 107.27(13) . . ?
C16 C17 H17 126.4 . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C20 C21 C22 118.65(15) . . ?
C20 C21 C25 121.0(2) . . ?
C22 C21 C25 120.4(2) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C77 C82 H82 119.7 . . ?
C77 C82 C81 120.6(2) . . ?
C81 C82 H82 119.7 . . ?
C69 C70 H70 118.7 . . ?
C71 C70 C69 122.60(18) . . ?
C71 C70 H70 118.7 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.35(16) . . ?
C40 C39 H39 119.8 . . ?
C49 C53 H53 107.5 . . ?
C49 C53 C55 110.35(15) . . ?
C49 C53 C54 112.92(16) . . ?
C55 C53 H53 107.5 . . ?
C55 C53 C54 110.93(17) . . ?
C54 C53 H53 107.5 . . ?
C7 C6 H6 120.2 . . ?
C7 C6 C5 119.61(15) . . ?
C5 C6 H6 120.2 . . ?
N3 C16 H16 126.0 . . ?
C17 C16 N3 108.00(13) . . ?
C17 C16 H16 126.0 . . ?
C8 C7 H7 119.2 . . ?
C6 C7 C8 121.64(16) . . ?
C6 C7 H7 119.2 . . ?
C70 C71 C75 120.8(2) . . ?
C72 C71 C70 118.35(17) . . ?
C72 C71 C75 120.8(2) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 C23 122.32(17) . . ?
C21 C22 H22 118.8 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.25(16) . . ?
C6 C5 H5 119.4 . . ?
Al2 C42 H42A 109.5 . . ?
Al2 C42 H42B 109.5 . . ?
Al2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Al1 C2 H2A 109.5 . . ?
Al1 C2 H2B 109.5 . . ?
Al1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Al2 C43 H43A 109.5 . . ?
Al2 C43 H43B 109.5 . . ?
Al2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C73 C72 H72 118.9 . . ?
C71 C72 C73 122.20(18) . . ?
C71 C72 H72 118.9 . . ?
C60 C67 H67A 109.5 . . ?
C60 C67 H67B 109.5 . . ?
C60 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N8 C58 H58 126.2 . . ?
C57 C58 N8 107.53(15) . . ?
C57 C58 H58 126.2 . . ?
N7 C57 H57 126.1 . . ?
C58 C57 N7 107.87(15) . . ?
C58 C57 H57 126.1 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C78 C79 H79 119.9 . . ?
C80 C79 C78 120.3(2) . . ?
C80 C79 H79 119.9 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
C69 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C62 C66 H66A 109.5 . . ?
C62 C66 H66B 109.5 . . ?
C62 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C82 C81 H81 120.0 . . ?
C80 C81 C82 120.0(2) . . ?
C80 C81 H81 120.0 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C71 C75 H75A 109.5 . . ?
C71 C75 H75B 109.5 . . ?
C71 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C79 C80 C81 120.08(19) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Al1 N1 C3 -159.98(18) . . . . ?
P1 N2 C15 N4 177.00(11) . . . . ?
P1 N2 C15 N3 -2.9(2) . . . . ?
P1 N1 C3 C8 -74.05(14) . . . . ?
P1 N1 C3 C4 103.74(12) . . . . ?
P1 C36 C37 C38 -179.68(11) . . . . ?
P1 C36 C41 C40 179.86(12) . . . . ?
P2 Al2 N5 C44 158.81(17) . . . . ?
P2 N5 C44 C45 76.06(14) . . . . ?
P2 N5 C44 C49 -103.67(13) . . . . ?
P2 N6 C56 N7 -2.8(2) . . . . ?
P2 N6 C56 N8 177.55(11) . . . . ?
P2 C77 C78 C79 179.82(14) . . . . ?
P2 C77 C82 C81 179.21(15) . . . . ?
Al2 P2 N5 C44 -164.02(13) . . . . ?
Al2 P2 N6 C56 177.44(14) . . . . ?
Al2 P2 C77 C78 24.76(14) . . . . ?
Al2 P2 C77 C82 -155.13(11) . . . . ?
Al2 N5 C44 C45 -80.12(17) . . . . ?
Al2 N5 C44 C49 100.15(15) . . . . ?
Al2 N6 C56 N7 173.19(12) . . . . ?
Al2 N6 C56 N8 -6.5(2) . . . . ?
Al1 P1 N2 C15 -169.55(14) . . . . ?
Al1 P1 N1 C3 166.37(12) . . . . ?
Al1 P1 C36 C37 -15.30(13) . . . . ?
Al1 P1 C36 C41 163.15(10) . . . . ?
Al1 N2 C15 N4 13.6(2) . . . . ?
Al1 N2 C15 N3 -166.35(12) . . . . ?
Al1 N1 C3 C8 84.09(18) . . . . ?
Al1 N1 C3 C4 -98.12(16) . . . . ?
N5 P2 N6 Al2 -1.82(5) . . . . ?
N5 P2 N6 C56 175.62(12) . . . . ?
N5 P2 C77 C78 68.56(14) . . . . ?
N5 P2 C77 C82 -111.33(12) . . . . ?
N5 C44 C45 C50 0.03(19) . . . . ?
N5 C44 C45 C46 -179.29(12) . . . . ?
N5 C44 C49 C48 179.48(13) . . . . ?
N5 C44 C49 C53 -1.9(2) . . . . ?
N2 P1 N1 Al1 0.49(6) . . . . ?
N2 P1 N1 C3 166.85(10) . . . . ?
N2 P1 C36 C37 32.25(13) . . . . ?
N2 P1 C36 C41 -149.30(11) . . . . ?
N2 Al1 N1 P1 -0.44(5) . . . . ?
N2 Al1 N1 C3 -160.42(16) . . . . ?
N1 P1 N2 Al1 -0.45(5) . . . . ?
N1 P1 N2 C15 -169.99(12) . . . . ?
N1 P1 C36 C37 -59.10(13) . . . . ?
N1 P1 C36 C41 119.35(11) . . . . ?
N1 C3 C8 C12 -5.5(2) . . . . ?
N1 C3 C8 C7 174.47(13) . . . . ?
N1 C3 C4 C9 5.53(19) . . . . ?
N1 C3 C4 C5 -175.19(12) . . . . ?
N6 P2 N5 Al2 1.96(5) . . . . ?
N6 P2 N5 C44 -162.06(10) . . . . ?
N6 P2 C77 C78 -22.19(14) . . . . ?
N6 P2 C77 C82 157.92(12) . . . . ?
N6 Al2 N5 P2 -1.80(5) . . . . ?
N6 Al2 N5 C44 157.02(14) . . . . ?
N4 C27 C32 C31 -173.47(12) . . . . ?
N4 C27 C32 C35 5.9(2) . . . . ?
N4 C27 C28 C29 174.03(13) . . . . ?
N4 C27 C28 C33 -5.8(2) . . . . ?
N4 C17 C16 N3 0.2(2) . . . . ?
N3 C18 C19 C20 -177.73(13) . . . . ?
N3 C18 C19 C24 4.5(2) . . . . ?
N3 C18 C23 C22 177.55(13) . . . . ?
N3 C18 C23 C26 -4.0(2) . . . . ?
N7 C59 C60 C61 -174.83(13) . . . . ?
N7 C59 C60 C67 3.5(2) . . . . ?
N7 C59 C64 C63 175.02(13) . . . . ?
N7 C59 C64 C65 -2.0(2) . . . . ?
N8 C68 C69 C70 -172.75(14) . . . . ?
N8 C68 C69 C74 7.1(2) . . . . ?
N8 C68 C73 C72 173.66(14) . . . . ?
N8 C68 C73 C76 -3.9(2) . . . . ?
N8 C58 C57 N7 -0.1(2) . . . . ?
C44 C45 C50 C51 -109.78(15) . . . . ?
C44 C45 C50 C52 125.75(15) . . . . ?
C44 C45 C46 C47 0.2(2) . . . . ?
C44 C49 C48 C47 -0.6(2) . . . . ?
C44 C49 C53 C55 -103.23(18) . . . . ?
C44 C49 C53 C54 131.99(17) . . . . ?
C36 P1 N2 Al1 -105.26(5) . . . . ?
C36 P1 N2 C15 85.19(12) . . . . ?
C36 P1 N1 Al1 101.72(6) . . . . ?
C36 P1 N1 C3 -91.92(10) . . . . ?
C36 C37 C38 C39 0.0(2) . . . . ?
C36 C41 C40 C39 -0.6(2) . . . . ?
C3 C8 C12 C13 115.65(16) . . . . ?
C3 C8 C12 C14 -119.73(17) . . . . ?
C3 C8 C7 C6 1.0(2) . . . . ?
C3 C4 C9 C10 -126.26(16) . . . . ?
C3 C4 C9 C11 109.68(17) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C15 N4 C27 C32 -101.93(17) . . . . ?
C15 N4 C27 C28 83.76(19) . . . . ?
C15 N4 C17 C16 -0.4(2) . . . . ?
C15 N3 C18 C19 -100.32(17) . . . . ?
C15 N3 C18 C23 84.13(19) . . . . ?
C15 N3 C16 C17 0.1(2) . . . . ?
C45 C44 C49 C48 -0.3(2) . . . . ?
C45 C44 C49 C53 178.39(13) . . . . ?
C45 C46 C47 C48 -1.0(2) . . . . ?
C77 P2 N5 Al2 -97.74(6) . . . . ?
C77 P2 N5 C44 98.24(10) . . . . ?
C77 P2 N6 Al2 103.46(6) . . . . ?
C77 P2 N6 C56 -79.10(12) . . . . ?
C77 C78 C79 C80 0.9(3) . . . . ?
C77 C82 C81 C80 1.1(3) . . . . ?
C27 N4 C15 N2 0.9(2) . . . . ?
C27 N4 C15 N3 -179.12(14) . . . . ?
C27 N4 C17 C16 179.18(16) . . . . ?
C27 C32 C31 C30 -0.5(2) . . . . ?
C27 C28 C29 C30 -0.8(2) . . . . ?
C32 C27 C28 C29 0.0(2) . . . . ?
C32 C27 C28 C33 -179.79(14) . . . . ?
C28 C27 C32 C31 0.6(2) . . . . ?
C28 C27 C32 C35 179.93(14) . . . . ?
C50 C45 C46 C47 -179.15(14) . . . . ?
C56 N7 C59 C60 105.79(18) . . . . ?
C56 N7 C59 C64 -74.0(2) . . . . ?
C56 N7 C57 C58 -0.4(2) . . . . ?
C56 N8 C68 C69 -94.12(19) . . . . ?
C56 N8 C68 C73 92.0(2) . . . . ?
C56 N8 C58 C57 0.6(2) . . . . ?
C18 N3 C15 N2 -0.7(3) . . . . ?
C18 N3 C15 N4 179.41(14) . . . . ?
C18 N3 C16 C17 -179.69(16) . . . . ?
C18 C19 C20 C21 0.4(2) . . . . ?
C18 C23 C22 C21 -0.1(2) . . . . ?
C8 C3 C4 C9 -176.66(13) . . . . ?
C8 C3 C4 C5 2.6(2) . . . . ?
C37 C36 C41 C40 -1.6(2) . . . . ?
C37 C38 C39 C40 -2.2(3) . . . . ?
C49 C44 C45 C50 179.75(12) . . . . ?
C49 C44 C45 C46 0.44(19) . . . . ?
C49 C48 C47 C46 1.2(3) . . . . ?
C4 C3 C8 C12 176.67(13) . . . . ?
C4 C3 C8 C7 -3.3(2) . . . . ?
C31 C30 C29 C28 1.0(2) . . . . ?
C29 C30 C31 C32 -0.3(2) . . . . ?
C19 C18 C23 C22 2.2(2) . . . . ?
C19 C18 C23 C26 -179.30(14) . . . . ?
C19 C20 C21 C22 1.5(3) . . . . ?
C19 C20 C21 C25 -177.14(17) . . . . ?
C59 N7 C56 N6 -7.0(3) . . . . ?
C59 N7 C56 N8 172.76(14) . . . . ?
C59 N7 C57 C58 -172.65(17) . . . . ?
C59 C60 C61 C62 -0.2(2) . . . . ?
C59 C64 C63 C62 -0.2(2) . . . . ?
C78 C77 C82 C81 -0.7(2) . . . . ?
C78 C79 C80 C81 -0.4(4) . . . . ?
C60 C59 C64 C63 -4.7(2) . . . . ?
C60 C59 C64 C65 178.28(15) . . . . ?
C68 N8 C56 N6 -1.4(3) . . . . ?
C68 N8 C56 N7 178.87(15) . . . . ?
C68 N8 C58 C57 -179.10(18) . . . . ?
C68 C69 C70 C71 -0.4(2) . . . . ?
C68 C73 C72 C71 -1.5(3) . . . . ?
C12 C8 C7 C6 -179.04(16) . . . . ?
C64 C59 C60 C61 4.9(2) . . . . ?
C64 C59 C60 C67 -176.76(15) . . . . ?
C69 C68 C73 C72 0.1(2) . . . . ?
C69 C68 C73 C76 -177.52(16) . . . . ?
C69 C70 C71 C72 -1.0(3) . . . . ?
C69 C70 C71 C75 177.60(18) . . . . ?
C41 C36 C37 C38 1.9(2) . . . . ?
C41 C40 C39 C38 2.5(3) . . . . ?
C9 C4 C5 C6 179.81(15) . . . . ?
C23 C18 C19 C20 -2.4(2) . . . . ?
C23 C18 C19 C24 179.86(14) . . . . ?
C46 C45 C50 C51 69.54(17) . . . . ?
C46 C45 C50 C52 -54.94(18) . . . . ?
C48 C49 C53 C55 75.4(2) . . . . ?
C48 C49 C53 C54 -49.4(2) . . . . ?
C73 C68 C69 C70 0.8(2) . . . . ?
C73 C68 C69 C74 -179.28(16) . . . . ?
C85 C84 C83 C85 0.0(3) . . . 2_756 ?
C63 C62 C61 C60 -4.4(2) . . . . ?
C20 C21 C22 C23 -1.7(3) . . . . ?
C83 C85 C84 C83 0.0(3) 2_756 . . . ?
C61 C62 C63 C64 4.6(2) . . . . ?
C17 N4 C15 N2 -179.46(15) . . . . ?
C17 N4 C15 N3 0.48(17) . . . . ?
C17 N4 C27 C32 78.51(19) . . . . ?
C17 N4 C27 C28 -95.80(19) . . . . ?
C1 Al1 N1 P1 -115.18(7) . . . . ?
C1 Al1 N1 C3 84.84(16) . . . . ?
C35 C32 C31 C30 -179.79(15) . . . . ?
C82 C77 C78 C79 -0.3(2) . . . . ?
C82 C81 C80 C79 -0.5(4) . . . . ?
C70 C71 C72 C73 2.0(3) . . . . ?
C53 C49 C48 C47 -179.23(15) . . . . ?
C16 N3 C15 N2 179.59(15) . . . . ?
C16 N3 C15 N4 -0.34(17) . . . . ?
C16 N3 C18 C19 79.41(19) . . . . ?
C16 N3 C18 C23 -96.15(18) . . . . ?
C7 C8 C12 C13 -64.35(19) . . . . ?
C7 C8 C12 C14 60.3(2) . . . . ?
C7 C6 C5 C4 -2.9(3) . . . . ?
C5 C4 C9 C10 54.47(19) . . . . ?
C5 C4 C9 C11 -69.6(2) . . . . ?
C5 C6 C7 C8 2.2(3) . . . . ?
C42 Al2 N5 P2 110.99(7) . . . . ?
C42 Al2 N5 C44 -90.20(15) . . . . ?
C2 Al1 N1 P1 112.21(8) . . . . ?
C2 Al1 N1 C3 -47.77(17) . . . . ?
C43 Al2 N5 P2 -117.85(8) . . . . ?
C43 Al2 N5 C44 40.96(16) . . . . ?
C33 C28 C29 C30 178.99(15) . . . . ?
C67 C60 C61 C62 -178.56(16) . . . . ?
C58 N8 C56 N6 178.96(16) . . . . ?
C58 N8 C56 N7 -0.78(18) . . . . ?
C58 N8 C68 C69 85.5(2) . . . . ?
C58 N8 C68 C73 -88.4(2) . . . . ?
C57 N7 C56 N6 -179.02(16) . . . . ?
C57 N7 C56 N8 0.70(18) . . . . ?
C57 N7 C59 C60 -83.2(2) . . . . ?
C57 N7 C59 C64 97.0(2) . . . . ?
C26 C23 C22 C21 -178.57(16) . . . . ?
C24 C19 C20 C21 178.22(16) . . . . ?
C34 C30 C31 C32 179.81(15) . . . . ?
C34 C30 C29 C28 -179.15(16) . . . . ?
C74 C69 C70 C71 179.75(16) . . . . ?
C65 C64 C63 C62 176.82(16) . . . . ?
C66 C62 C63 C64 -174.00(16) . . . . ?
C66 C62 C61 C60 174.19(16) . . . . ?
C76 C73 C72 C71 176.03(18) . . . . ?
C75 C71 C72 C73 -176.61(19) . . . . ?
C25 C21 C22 C23 176.98(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.343
_oxdiff_exptl_absorpt_empirical_full_min 0.738
