# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ld150112Se1
_database_code_depnum_ccdc_archive 'CCDC 2247148'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-03-07 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H58 Al2 Li2 N4 P2 Se2, 2(C7 H8)'
_chemical_formula_sum            'C46 H74 Al2 Li2 N4 P2 Se2'
_chemical_formula_weight         970.79

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'
Li Li -0.0003 0.0001 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.9620(17)
_cell_length_b                   14.0040(8)
_cell_length_c                   19.703(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5232.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    22822
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    1.541
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.178
0 -1 0 0.163
-1 0 -1 0.086
1 0 1 0.064
1 0 -1 0.148
-1 0 1 0.071
0 0 -1 0.157


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            22864
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.808
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_point_group_measured_fraction_full 0.872
_reflns_number_total             9633
_reflns_number_gt                6821
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.573
_reflns_Friedel_fraction_max     0.600
_reflns_Friedel_fraction_full    0.743

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2017)'
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0151P)²+18.4682P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.35(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9633
_refine_ls_number_parameters     513
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1028
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.157
_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
Se1 Se 0.20426(5) 1.25039(7) 0.02119(6) 0.0268(3) Uani 1 1 d . . . . .
Se2 Se 0.45630(5) 1.24345(7) 0.01975(6) 0.0284(3) Uani 1 1 d . . . . .
P2 P 0.45086(11) 1.28333(18) -0.08672(18) 0.0213(5) Uani 1 1 d . . . . .
Al1 Al 0.29836(15) 1.1067(2) 0.1920(2) 0.0273(6) Uani 1 1 d . . . . .
P1 P 0.20513(11) 1.21119(17) 0.12831(18) 0.0216(5) Uani 1 1 d . . . . .
Al2 Al 0.53463(14) 1.39557(19) -0.15529(19) 0.0248(6) Uani 1 1 d . . . . .
N4 N 0.4482(4) 1.3952(5) -0.1056(4) 0.0230(17) Uani 1 1 d . . . . .
C31 C 0.6113(5) 1.4650(7) -0.1105(6) 0.042(3) Uani 1 1 d . . . . .
H31A H 0.616114 1.527013 -0.130791 0.051 Uiso 1 1 d R U . . .
H31B H 0.654625 1.430263 -0.115681 0.051 Uiso 1 1 d R U . . .
H31C H 0.600744 1.471953 -0.063111 0.051 Uiso 1 1 d R U . . .
N3 N 0.5298(4) 1.2642(5) -0.1220(5) 0.0223(19) Uani 1 1 d . . . . .
C17 C 0.3796(5) 1.2170(7) -0.1281(5) 0.024(2) Uani 1 1 d . . . . .
N1 N 0.2094(4) 1.0986(5) 0.1477(4) 0.0246(17) Uani 1 1 d . . . . .
N2 N 0.2840(4) 1.2363(5) 0.1602(5) 0.022(2) Uani 1 1 d . . . . .
C32 C 0.5267(6) 1.4165(7) -0.2534(6) 0.041(3) Uani 1 1 d . . . . .
H32A H 0.492225 1.373365 -0.271683 0.049 Uiso 1 1 d R U . . .
H32B H 0.571425 1.405225 -0.274723 0.049 Uiso 1 1 d R U . . .
H32C H 0.512125 1.481135 -0.261873 0.049 Uiso 1 1 d R U . . .
C18 C 0.3543(6) 1.2551(7) -0.1877(7) 0.030(3) Uani 1 1 d . . . . .
H18 H 0.371076 1.313582 -0.203253 0.036 Uiso 1 1 d R U . . .
C19 C 0.3034(5) 1.2062(8) -0.2256(5) 0.034(2) Uani 1 1 d . . . . .
H19 H 0.285920 1.231182 -0.265934 0.041 Uiso 1 1 d R U . . .
C12 C 0.2703(6) 1.3512(7) 0.2584(5) 0.036(3) Uani 1 1 d . . . . .
H12A H 0.223315 1.371957 0.247789 0.043 Uiso 1 1 d R U . . .
H12B H 0.294665 1.401037 0.282260 0.043 Uiso 1 1 d R U . . .
H12C H 0.268205 1.295138 0.286310 0.043 Uiso 1 1 d R U . . .
C13 C 0.3045(6) 1.4111(6) 0.1439(6) 0.035(2) Uani 1 1 d . . . . .
H13A H 0.328046 1.396221 0.102072 0.042 Uiso 1 1 d R U . . .
H13B H 0.325897 1.466271 0.164082 0.042 Uiso 1 1 d R U . . .
H13C H 0.255596 1.423881 0.135002 0.042 Uiso 1 1 d R U . . .
C28 C 0.4347(5) 1.5095(7) -0.0106(6) 0.037(2) Uani 1 1 d . . . . .
H28A H 0.436008 1.457301 0.020928 0.044 Uiso 1 1 d R U . . .
H28B H 0.405418 1.559491 0.007178 0.044 Uiso 1 1 d R U . . .
H28C H 0.481658 1.533471 -0.017402 0.044 Uiso 1 1 d R U . . .
C24 C 0.6347(5) 1.2001(8) -0.1713(6) 0.038(3) Uani 1 1 d . . . . .
H24A H 0.636070 1.248358 -0.205857 0.046 Uiso 1 1 d R U . . .
H24B H 0.658120 1.143668 -0.187307 0.046 Uiso 1 1 d R U . . .
H24C H 0.658140 1.223178 -0.131287 0.046 Uiso 1 1 d R U . . .
C14 C 0.3885(5) 1.3097(7) 0.2093(6) 0.036(2) Uani 1 1 d . . . . .
H14A H 0.392235 1.254912 0.238337 0.044 Uiso 1 1 d R U . . .
H14B H 0.407634 1.364531 0.231987 0.044 Uiso 1 1 d R U . . .
H14C H 0.414394 1.298322 0.168166 0.044 Uiso 1 1 d R U . . .
C25 C 0.5187(6) 1.1481(8) -0.2175(5) 0.038(3) Uani 1 1 d . . . . .
H25A H 0.471715 1.129041 -0.205514 0.046 Uiso 1 1 d R U . . .
H25B H 0.542305 1.096081 -0.239664 0.046 Uiso 1 1 d R U . . .
H25C H 0.516635 1.201891 -0.247714 0.046 Uiso 1 1 d R U . . .
C23 C 0.5577(5) 1.1763(7) -0.1544(6) 0.029(2) Uani 1 1 d . . . . .
C26 C 0.5563(6) 1.0925(7) -0.1027(7) 0.044(3) Uani 1 1 d . . . . .
H26A H 0.579199 1.112196 -0.061566 0.053 Uiso 1 1 d R U . . .
H26B H 0.580399 1.038176 -0.121246 0.053 Uiso 1 1 d R U . . .
H26C H 0.508229 1.075836 -0.093146 0.053 Uiso 1 1 d R U . . .
C11 C 0.3095(5) 1.3277(6) 0.1917(5) 0.027(2) Uani 1 1 d . . . . .
Li2 Li 0.0821(10) 1.2193(17) -0.0287(10) 0.047(5) Uani 1 1 d . . . . .
C7 C 0.1690(5) 1.0162(6) 0.1207(5) 0.031(2) Uani 1 1 d . . . . .
C27 C 0.4049(5) 1.4743(6) -0.0777(5) 0.027(2) Uani 1 1 d . . . . .
C8 C 0.2049(6) 0.9786(8) 0.0558(6) 0.039(3) Uani 1 1 d . . . . .
H8A H 0.202293 1.026128 0.020808 0.047 Uiso 1 1 d R U . . .
H8B H 0.181143 0.921728 0.041078 0.047 Uiso 1 1 d R U . . .
H8C H 0.253383 0.964198 0.065248 0.047 Uiso 1 1 d R U . . .
C2 C 0.1060(5) 1.3566(7) 0.1495(6) 0.031(2) Uani 1 1 d . . . . .
H2 H 0.120058 1.381930 0.108046 0.038 Uiso 1 1 d R U . . .
C3 C 0.0580(5) 1.4053(7) 0.1890(6) 0.037(2) Uani 1 1 d . . . . .
H3 H 0.041756 1.464905 0.175231 0.044 Uiso 1 1 d R U . . .
C22 C 0.3545(5) 1.1312(7) -0.1051(6) 0.033(2) Uani 1 1 d . . . . .
H22 H 0.371761 1.105837 -0.064784 0.040 Uiso 1 1 d R U . . .
C10 C 0.0936(5) 1.0420(7) 0.1072(6) 0.038(3) Uani 1 1 d . . . . .
H10A H 0.072344 1.064520 0.148450 0.045 Uiso 1 1 d R U . . .
H10B H 0.068724 0.986710 0.091340 0.045 Uiso 1 1 d R U . . .
H10C H 0.091534 1.091330 0.073420 0.045 Uiso 1 1 d R U . . .
C20 C 0.2792(5) 1.1193(8) -0.2027(6) 0.039(3) Uani 1 1 d . . . . .
H20 H 0.245880 1.085393 -0.227545 0.047 Uiso 1 1 d R U . . .
C29 C 0.4067(6) 1.5541(7) -0.1306(5) 0.039(3) Uani 1 1 d . . . . .
H29A H 0.454748 1.568796 -0.141854 0.047 Uiso 1 1 d R U . . .
H29B H 0.384168 1.609936 -0.112514 0.047 Uiso 1 1 d R U . . .
H29C H 0.382208 1.533716 -0.170754 0.047 Uiso 1 1 d R U . . .
C4 C 0.0348(6) 1.3667(8) 0.2505(7) 0.048(3) Uani 1 1 d . . . . .
H4 H 0.000656 1.397635 0.276319 0.058 Uiso 1 1 d R U . . .
C21 C 0.3037(6) 1.0812(8) -0.1422(6) 0.041(3) Uani 1 1 d . . . . .
H21 H 0.286436 1.023311 -0.126134 0.049 Uiso 1 1 d R U . . .
C9 C 0.1730(6) 0.9381(8) 0.1749(6) 0.044(3) Uani 1 1 d . . . . .
H9A H 0.220658 0.915603 0.179180 0.053 Uiso 1 1 d R U . . .
H9B H 0.142898 0.885923 0.162270 0.053 Uiso 1 1 d R U . . .
H9C H 0.157628 0.964073 0.217450 0.053 Uiso 1 1 d R U . . .
C30 C 0.3274(5) 1.4422(8) -0.0669(6) 0.041(3) Uani 1 1 d . . . . .
H30A H 0.306712 1.425563 -0.109777 0.049 Uiso 1 1 d R U . . .
H30B H 0.301312 1.493825 -0.046927 0.049 Uiso 1 1 d R U . . .
H30C H 0.326022 1.387875 -0.037197 0.049 Uiso 1 1 d R U . . .
C1 C 0.1334(5) 1.2694(7) 0.1717(5) 0.022(2) Uani 1 1 d . . . . .
C5 C 0.0607(6) 1.2806(8) 0.2709(6) 0.040(3) Uani 1 1 d . . . . .
H5 H 0.045798 1.254634 0.311927 0.048 Uiso 1 1 d R U . . .
C33 C 0.1014(6) 0.7030(8) -0.0102(6) 0.048(3) Uani 1 1 d . . . . .
C37 C 0.1029(6) 0.6850(7) 0.1099(6) 0.047(3) Uani 1 1 d . . . . .
H37 H 0.090222 0.706998 0.152687 0.057 Uiso 1 1 d R U . . .
C38 C 0.0829(6) 0.7357(8) 0.0535(6) 0.047(3) Uani 1 1 d . . . . .
H38 H 0.057666 0.792293 0.057851 0.057 Uiso 1 1 d R U . . .
C15 C 0.2989(6) 1.0841(8) 0.2910(6) 0.043(3) Uani 1 1 d . . . . .
H15A H 0.261919 1.120895 0.311644 0.052 Uiso 1 1 d R U . . .
H15B H 0.343520 1.103026 0.309734 0.052 Uiso 1 1 d R U . . .
H15C H 0.291170 1.017535 0.299794 0.052 Uiso 1 1 d R U . . .
C6 C 0.1099(6) 1.2333(8) 0.2339(7) 0.032(3) Uani 1 1 d . . . . .
H6 H 0.128135 1.175762 0.249682 0.038 Uiso 1 1 d R U . . .
C36 C 0.1424(6) 0.6039(8) 0.1045(6) 0.048(3) Uani 1 1 d . . . . .
H36 H 0.156699 0.570715 0.143015 0.058 Uiso 1 1 d R U . . .
C16 C 0.3754(5) 1.0458(8) 0.1408(7) 0.048(3) Uani 1 1 d . . . . .
H16A H 0.378223 0.979575 0.153190 0.058 Uiso 1 1 d R U . . .
H16B H 0.419273 1.076715 0.151240 0.058 Uiso 1 1 d R U . . .
H16C H 0.366263 1.050954 0.092990 0.058 Uiso 1 1 d R U . . .
C34 C 0.1398(6) 0.6176(7) -0.0161(6) 0.048(3) Uani 1 1 d . . . . .
H34 H 0.151652 0.594051 -0.058684 0.058 Uiso 1 1 d R U . . .
C39 C 0.0819(10) 0.7553(9) -0.0745(7) 0.080(5) Uani 1 1 d . . . . .
H39A H 0.073841 0.709673 -0.109972 0.096 Uiso 1 1 d R U . . .
H39B H 0.119171 0.797863 -0.087642 0.096 Uiso 1 1 d R U . . .
H39C H 0.039591 0.791273 -0.066612 0.096 Uiso 1 1 d R U . . .
C35 C 0.1609(7) 0.5689(8) 0.0418(6) 0.052(3) Uani 1 1 d . . . . .
H35 H 0.186804 0.512760 0.038010 0.062 Uiso 1 1 d R U . . .
Li1 Li 0.3358(9) 1.2187(17) 0.0631(9) 0.041(4) Uani 1 1 d . . . . .
C40 C 0.3589(6) 0.7813(7) 0.0521(4) 0.055(3) Uani 1 1 d G U . . .
C45 C 0.4084(4) 0.8424(7) 0.0234(6) 0.088(4) Uani 1 1 d G U . . .
H45A H 0.446373 0.863828 0.049083 0.105 Uiso 1 1 calc R U . . .
C44 C 0.4012(5) 0.8713(7) -0.0437(6) 0.087(5) Uani 1 1 d G U . . .
H44A H 0.434279 0.912151 -0.062942 0.104 Uiso 1 1 calc R U . . .
C43 C 0.3444(6) 0.8392(8) -0.0821(4) 0.087(5) Uani 1 1 d G U . . .
H43A H 0.339557 0.858605 -0.127022 0.104 Uiso 1 1 calc R U . . .
C42 C 0.2949(5) 0.7782(8) -0.0534(6) 0.122(7) Uani 1 1 d G U . . .
H42A H 0.256928 0.756736 -0.079077 0.147 Uiso 1 1 calc R U . . .
C41 C 0.3021(5) 0.7492(7) 0.0137(6) 0.099(5) Uani 1 1 d DG U . . .
H41A H 0.269021 0.708412 0.032948 0.119 Uiso 1 1 calc R U . . .
C46 C 0.3467(16) 0.7332(18) 0.1201(15) 0.186(13) Uani 1 1 d D U . . .
H46A H 0.304407 0.695531 0.118024 0.279 Uiso 1 1 calc R U . . .
H46B H 0.386017 0.692624 0.130580 0.279 Uiso 1 1 calc R U . . .
H46C H 0.341833 0.780894 0.154797 0.279 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
Se1 P1 2.181(4) . ?
Se1 Li2 2.554(19) . ?
Se1 Li1 2.665(18) . ?
Se2 P2 2.173(4) . ?
Se2 Li1 2.463(18) . ?
Se2 Li2 2.62(2) 4_575 ?
P2 N4 1.611(7) . ?
P2 N3 1.672(9) . ?
P2 C17 1.831(10) . ?
P2 Al2 2.611(4) . ?
P2 Li2 2.74(2) 4_575 ?
Al1 N1 1.903(8) . ?
Al1 N2 1.940(8) . ?
Al1 C16 1.970(11) . ?
Al1 C15 1.977(10) . ?
Al1 P1 2.616(4) . ?
Al1 Li1 3.07(2) . ?
P1 N1 1.624(8) . ?
P1 N2 1.660(9) . ?
P1 C1 1.802(10) . ?
P1 Li1 2.794(18) . ?
Al2 N4 1.909(8) . ?
Al2 N3 1.956(8) . ?
Al2 C32 1.962(11) . ?
Al2 C31 1.959(10) . ?
Al2 Li2 3.10(2) 4_575 ?
N4 C27 1.484(11) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9599 . ?
C31 H31C 0.9601 . ?
N3 C23 1.483(12) . ?
N3 Li2 2.10(2) 4_575 ?
C17 C22 1.369(13) . ?
C17 C18 1.377(15) . ?
N1 C7 1.483(11) . ?
N2 C11 1.502(11) . ?
N2 Li1 2.17(2) . ?
C32 H32A 0.9599 . ?
C32 H32B 0.9602 . ?
C32 H32C 0.9601 . ?
C18 C19 1.400(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(15) . ?
C19 H19 0.9299 . ?
C12 C11 1.545(14) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9599 . ?
C12 H12C 0.9600 . ?
C13 C11 1.503(13) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C28 C27 1.521(14) . ?
C28 H28A 0.9601 . ?
C28 H28B 0.9599 . ?
C28 H28C 0.9601 . ?
C24 C23 1.535(13) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9601 . ?
C24 H24C 0.9603 . ?
C14 C11 1.559(13) . ?
C14 H14A 0.9599 . ?
C14 H14B 0.9599 . ?
C14 H14C 0.9600 . ?
C25 C23 1.500(14) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C23 C26 1.553(14) . ?
C26 H26A 0.9602 . ?
C26 H26B 0.9601 . ?
C26 H26C 0.9598 . ?
C7 C10 1.498(13) . ?
C7 C9 1.530(13) . ?
C7 C8 1.541(14) . ?
C27 C29 1.529(13) . ?
C27 C30 1.552(13) . ?
C8 H8A 0.9602 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9598 . ?
C2 C3 1.378(14) . ?
C2 C1 1.397(13) . ?
C2 H2 0.9303 . ?
C3 C4 1.399(16) . ?
C3 H3 0.9300 . ?
C22 C21 1.397(14) . ?
C22 H22 0.9299 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9604 . ?
C20 C21 1.386(16) . ?
C20 H20 0.9299 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9599 . ?
C29 H29C 0.9600 . ?
C4 C5 1.361(15) . ?
C4 H4 0.9300 . ?
C21 H21 0.9298 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9601 . ?
C30 H30A 0.9601 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C1 C6 1.399(16) . ?
C5 C6 1.357(16) . ?
C5 H5 0.9302 . ?
C33 C38 1.381(15) . ?
C33 C34 1.404(16) . ?
C33 C39 1.509(16) . ?
C37 C36 1.363(15) . ?
C37 C38 1.373(15) . ?
C37 H37 0.9300 . ?
C38 H38 0.9299 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9598 . ?
C6 H6 0.9301 . ?
C36 C35 1.374(15) . ?
C36 H36 0.9302 . ?
C16 H16A 0.9601 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9599 . ?
C34 C35 1.388(15) . ?
C34 H34 0.9300 . ?
C39 H39A 0.9599 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9599 . ?
C35 H35 0.9299 . ?
C40 C45 1.3900 . ?
C40 C41 1.3900 . ?
C40 C46 1.52(3) . ?
C45 C44 1.3900 . ?
C45 H45A 0.9300 . ?
C44 C43 1.3900 . ?
C44 H44A 0.9300 . ?
C43 C42 1.3900 . ?
C43 H43A 0.9300 . ?
C42 C41 1.3900 . ?
C42 H42A 0.9300 . ?
C41 H41A 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 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
P1 Se1 Li2 109.7(5) . . ?
P1 Se1 Li1 69.6(4) . . ?
Li2 Se1 Li1 160.0(5) . . ?
P2 Se2 Li1 109.1(4) . . ?
P2 Se2 Li2 68.9(5) . 4_575 ?
Li1 Se2 Li2 176.3(9) . 4_575 ?
N4 P2 N3 95.1(4) . . ?
N4 P2 C17 111.6(4) . . ?
N3 P2 C17 113.2(5) . . ?
N4 P2 Se2 118.3(3) . . ?
N3 P2 Se2 108.5(4) . . ?
C17 P2 Se2 109.5(3) . . ?
N4 P2 Al2 46.7(3) . . ?
N3 P2 Al2 48.5(3) . . ?
C17 P2 Al2 121.6(3) . . ?
Se2 P2 Al2 128.70(12) . . ?
N4 P2 Li2 97.9(6) . 4_575 ?
N3 P2 Li2 50.1(5) . 4_575 ?
C17 P2 Li2 148.1(6) . 4_575 ?
Se2 P2 Li2 63.3(4) . 4_575 ?
Al2 P2 Li2 70.8(5) . 4_575 ?
N1 Al1 N2 77.4(4) . . ?
N1 Al1 C16 113.4(4) . . ?
N2 Al1 C16 110.1(5) . . ?
N1 Al1 C15 116.6(4) . . ?
N2 Al1 C15 117.9(5) . . ?
C16 Al1 C15 115.6(5) . . ?
N1 Al1 P1 38.2(2) . . ?
N2 Al1 P1 39.3(3) . . ?
C16 Al1 P1 119.9(4) . . ?
C15 Al1 P1 124.5(4) . . ?
N1 Al1 Li1 81.7(4) . . ?
N2 Al1 Li1 44.5(5) . . ?
C16 Al1 Li1 68.0(5) . . ?
C15 Al1 Li1 153.8(5) . . ?
P1 Al1 Li1 58.2(4) . . ?
N1 P1 N2 94.1(4) . . ?
N1 P1 C1 111.4(4) . . ?
N2 P1 C1 113.9(5) . . ?
N1 P1 Se1 118.2(3) . . ?
N2 P1 Se1 108.7(4) . . ?
C1 P1 Se1 109.9(3) . . ?
N1 P1 Al1 46.4(3) . . ?
N2 P1 Al1 47.8(3) . . ?
C1 P1 Al1 122.4(3) . . ?
Se1 P1 Al1 127.60(12) . . ?
N1 P1 Li1 95.8(6) . . ?
N2 P1 Li1 50.7(5) . . ?
C1 P1 Li1 150.6(6) . . ?
Se1 P1 Li1 63.4(4) . . ?
Al1 P1 Li1 69.0(4) . . ?
N4 Al2 N3 77.6(3) . . ?
N4 Al2 C32 116.1(4) . . ?
N3 Al2 C32 117.9(5) . . ?
N4 Al2 C31 114.0(4) . . ?
N3 Al2 C31 110.5(5) . . ?
C32 Al2 C31 115.3(5) . . ?
N4 Al2 P2 37.9(2) . . ?
N3 Al2 P2 39.8(3) . . ?
C32 Al2 P2 123.6(3) . . ?
C31 Al2 P2 121.2(4) . . ?
N4 Al2 Li2 80.5(4) . 4_575 ?
N3 Al2 Li2 41.9(5) . 4_575 ?
C32 Al2 Li2 153.2(5) . 4_575 ?
C31 Al2 Li2 71.3(6) . 4_575 ?
P2 Al2 Li2 56.5(4) . 4_575 ?
C27 N4 P2 131.1(6) . . ?
C27 N4 Al2 131.5(6) . . ?
P2 N4 Al2 95.4(4) . . ?
Al2 C31 H31A 109.4 . . ?
Al2 C31 H31B 109.6 . . ?
H31A C31 H31B 109.5 . . ?
Al2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C23 N3 P2 129.1(6) . . ?
C23 N3 Al2 128.3(7) . . ?
P2 N3 Al2 91.7(4) . . ?
C23 N3 Li2 107.4(9) . 4_575 ?
P2 N3 Li2 92.4(7) . 4_575 ?
Al2 N3 Li2 99.6(8) . 4_575 ?
C22 C17 C18 120.1(9) . . ?
C22 C17 P2 123.7(7) . . ?
C18 C17 P2 116.1(7) . . ?
C7 N1 P1 130.2(6) . . ?
C7 N1 Al1 131.9(6) . . ?
P1 N1 Al1 95.4(4) . . ?
C11 N2 P1 128.9(6) . . ?
C11 N2 Al1 128.2(7) . . ?
P1 N2 Al1 92.9(4) . . ?
C11 N2 Li1 108.4(8) . . ?
P1 N2 Li1 92.9(7) . . ?
Al1 N2 Li1 96.6(7) . . ?
Al2 C32 H32A 109.1 . . ?
Al2 C32 H32B 109.7 . . ?
H32A C32 H32B 109.5 . . ?
Al2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C18 C19 120.3(10) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 119.2(10) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 121.2 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.4 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.9 . . ?
C11 C13 H13B 109.8 . . ?
H13A C13 H13B 109.4 . . ?
C11 C13 H13C 108.7 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C27 C28 H28A 109.0 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.7 . . ?
H28A C28 H28C 109.4 . . ?
H28B C28 H28C 109.5 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.6 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.4 . . ?
C11 C14 H14A 109.4 . . ?
C11 C14 H14B 109.7 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.3 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C23 C25 H25A 109.0 . . ?
C23 C25 H25B 110.3 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.1 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C23 C25 113.5(8) . . ?
N3 C23 C24 104.6(8) . . ?
C25 C23 C24 110.2(9) . . ?
N3 C23 C26 109.8(9) . . ?
C25 C23 C26 109.7(9) . . ?
C24 C23 C26 108.8(8) . . ?
C23 C26 H26A 109.2 . . ?
C23 C26 H26B 110.0 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.2 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C11 C13 112.5(8) . . ?
N2 C11 C12 112.2(8) . . ?
C13 C11 C12 109.7(8) . . ?
N2 C11 C14 105.3(7) . . ?
C13 C11 C14 109.0(8) . . ?
C12 C11 C14 107.9(8) . . ?
N3 Li2 Se1 138.2(9) 4_475 . ?
N3 Li2 Se2 82.4(7) 4_475 4_475 ?
Se1 Li2 Se2 130.6(9) . 4_475 ?
N3 Li2 P2 37.6(4) 4_475 4_475 ?
Se1 Li2 P2 170.8(10) . 4_475 ?
Se2 Li2 P2 47.8(3) 4_475 4_475 ?
N3 Li2 Al2 38.4(4) 4_475 4_475 ?
Se1 Li2 Al2 131.4(8) . 4_475 ?
Se2 Li2 Al2 97.6(6) 4_475 4_475 ?
P2 Li2 Al2 52.7(4) 4_475 4_475 ?
N1 C7 C10 111.6(8) . . ?
N1 C7 C9 106.3(8) . . ?
C10 C7 C9 110.1(8) . . ?
N1 C7 C8 109.6(8) . . ?
C10 C7 C8 110.9(9) . . ?
C9 C7 C8 108.2(8) . . ?
N4 C27 C28 111.0(8) . . ?
N4 C27 C29 106.3(7) . . ?
C28 C27 C29 110.3(8) . . ?
N4 C27 C30 111.1(7) . . ?
C28 C27 C30 109.1(8) . . ?
C29 C27 C30 109.1(8) . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.6 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C2 C1 120.1(10) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 120.3(9) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.7 . . ?
C17 C22 C21 120.4(10) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.8 . . ?
C7 C10 H10A 109.3 . . ?
C7 C10 H10B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.7 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C19 C20 C21 120.7(10) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 119.0 . . ?
C27 C29 H29A 109.6 . . ?
C27 C29 H29B 109.4 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C5 C4 C3 119.0(11) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.8 . . ?
C20 C21 C22 119.2(10) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.1 . . ?
C7 C9 H9A 110.1 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 108.8 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C27 C30 H30A 109.6 . . ?
C27 C30 H30B 109.0 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.8 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 C1 C6 118.1(9) . . ?
C2 C1 P1 121.8(8) . . ?
C6 C1 P1 119.5(8) . . ?
C4 C5 C6 121.5(12) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 118.9 . . ?
C38 C33 C34 119.3(11) . . ?
C38 C33 C39 122.6(12) . . ?
C34 C33 C39 118.1(12) . . ?
C36 C37 C38 121.3(11) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C33 119.6(10) . . ?
C37 C38 H38 120.6 . . ?
C33 C38 H38 119.9 . . ?
Al1 C15 H15A 109.2 . . ?
Al1 C15 H15B 109.8 . . ?
H15A C15 H15B 109.5 . . ?
Al1 C15 H15C 109.4 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C6 C1 120.9(11) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 119.2 . . ?
C37 C36 C35 120.5(11) . . ?
C37 C36 H36 120.9 . . ?
C35 C36 H36 118.7 . . ?
Al1 C16 H16A 109.2 . . ?
Al1 C16 H16B 109.7 . . ?
H16A C16 H16B 109.5 . . ?
Al1 C16 H16C 109.6 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C35 C34 C33 120.0(11) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 120.2 . . ?
C33 C39 H39A 109.1 . . ?
C33 C39 H39B 110.4 . . ?
H39A C39 H39B 109.5 . . ?
C33 C39 H39C 108.9 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C35 C34 119.3(10) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.1 . . ?
N2 Li1 Se2 135.3(9) . . ?
N2 Li1 Se1 80.2(6) . . ?
Se2 Li1 Se1 137.5(8) . . ?
N2 Li1 P1 36.4(4) . . ?
Se2 Li1 P1 170.9(9) . . ?
Se1 Li1 P1 47.0(3) . . ?
N2 Li1 Al1 38.9(4) . . ?
Se2 Li1 Al1 125.0(7) . . ?
Se1 Li1 Al1 97.2(5) . . ?
P1 Li1 Al1 52.7(3) . . ?
C45 C40 C41 120.0 . . ?
C45 C40 C46 137.4(14) . . ?
C41 C40 C46 102.6(13) . . ?
C44 C45 C40 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C40 C45 H45A 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C40 C46 H46A 109.5 . . ?
C40 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C40 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_refine_diff_density_max         0.828
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_ld150202Al1
_database_code_depnum_ccdc_archive 'CCDC 2247149'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-03-07 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H78 Al2 Li2 N4 O4 P2'
_chemical_formula_weight         808.84

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'
O O 0.0106 0.0060 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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                   12.9400(13)
_cell_length_b                   22.914(2)
_cell_length_c                   17.3140(15)
_cell_angle_alpha                90
_cell_angle_beta                 104.565(7)
_cell_angle_gamma                90
_cell_volume                     4968.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    34273
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.161
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.229
0 1 0 0.221
0 0 1 0.224
0 0 -1 0.212
-1 0 0 0.157
1 0 0 0.140
-1 1 0 0.183
-1 -1 0 0.196
0 1 1 0.220
0 -1 1 0.269
0 -1 -1 0.236
0 1 -1 0.217
-1 0 1 0.213
-1 0 -1 0.164
1 0 -1 0.196
1 0 1 0.175


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;


_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            34289
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.853
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             11222
_reflns_number_gt                9020
_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2013)'
_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)+(0.0207P)²+4.4188P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11222
_refine_ls_number_parameters     493
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.0955
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.166
_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 0.87735(4) -0.13509(2) 0.72346(3) 0.01806(10) Uani 1 1 d . . . . .
P2 P 0.60900(3) 0.06231(2) 0.73962(3) 0.01737(10) Uani 1 1 d . . . . .
Al1 Al 1.07790(4) -0.16207(3) 0.75300(4) 0.02476(13) Uani 1 1 d . . . . .
Al2 Al 0.44213(4) 0.09577(3) 0.78459(4) 0.02374(13) Uani 1 1 d . . . . .
O1 O 0.81122(10) -0.08489(5) 0.74356(8) 0.0233(3) Uani 1 1 d . . . . .
O3 O 0.56817(11) -0.11492(6) 0.78644(9) 0.0291(3) Uani 1 1 d . . . . .
N3 N 0.59449(12) 0.09899(7) 0.81615(9) 0.0212(3) Uani 1 1 d . . . . .
O4 O 0.95334(10) 0.04235(6) 0.77034(9) 0.0290(3) Uani 1 1 d . . . . .
O2 O 0.68631(10) 0.01078(5) 0.75380(8) 0.0222(3) Uani 1 1 d . . . . .
N4 N 0.48277(11) 0.04808(7) 0.70658(9) 0.0200(3) Uani 1 1 d . . . . .
N1 N 0.95737(12) -0.16899(7) 0.79672(9) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.97019(12) -0.11878(7) 0.67928(9) 0.0210(3) Uani 1 1 d . . . . .
C17 C 0.65634(14) 0.10837(8) 0.66977(11) 0.0223(4) Uani 1 1 d . . . . .
C1 C 0.78042(15) -0.18384(8) 0.66106(12) 0.0242(4) Uani 1 1 d . . . . .
C27 C 0.42353(15) 0.02533(9) 0.62868(11) 0.0244(4) Uani 1 1 d . . . . .
C23 C 0.67380(16) 0.11130(9) 0.89140(11) 0.0264(4) Uani 1 1 d . . . . .
Li2 Li 0.8269(3) -0.00343(14) 0.7483(2) 0.0287(7) Uani 1 1 d . . . . .
C15 C 1.20149(16) -0.11873(10) 0.81809(14) 0.0366(5) Uani 1 1 d . . . . .
H15A H 1.178664 -0.094845 0.856272 0.044 Uiso 1 1 d R U . . .
H15B H 1.231224 -0.094415 0.783972 0.044 Uiso 1 1 d R U . . .
H15C H 1.254640 -0.145855 0.845612 0.044 Uiso 1 1 d R U . . .
C22 C 0.63664(18) 0.16815(9) 0.66715(13) 0.0320(5) Uani 1 1 d . . . . .
H22 H 0.603808 0.184818 0.703806 0.038 Uiso 1 1 d R U . . .
C37 C 1.04525(17) 0.01229(10) 0.81847(15) 0.0376(5) Uani 1 1 d . . . . .
H37A H 1.106342 0.019960 0.797052 0.045 Uiso 1 1 d R U . . .
H37B H 1.031812 -0.029390 0.815002 0.045 Uiso 1 1 d R U . . .
C7 C 0.94168(17) -0.18482(9) 0.87539(12) 0.0300(4) Uani 1 1 d . . . . .
C2 C 0.68164(16) -0.16366(10) 0.61683(13) 0.0320(5) Uani 1 1 d . . . . .
H2 H 0.661167 -0.125471 0.623573 0.038 Uiso 1 1 d R U . . .
C11 C 0.96075(16) -0.09666(9) 0.59808(12) 0.0281(4) Uani 1 1 d . . . . .
C18 C 0.70692(16) 0.08500(10) 0.61470(12) 0.0307(4) Uani 1 1 d . . . . .
H18 H 0.721509 0.045230 0.615708 0.037 Uiso 1 1 d R U . . .
C29 C 0.40345(17) 0.07286(10) 0.56456(12) 0.0338(5) Uani 1 1 d . . . . .
H29A H 0.365546 0.104784 0.580625 0.041 Uiso 1 1 d R U . . .
H29B H 0.361756 0.056964 0.515215 0.041 Uiso 1 1 d R U . . .
H29C H 0.470556 0.086524 0.557416 0.041 Uiso 1 1 d R U . . .
C16 C 1.12272(19) -0.23372(10) 0.70710(16) 0.0432(6) Uani 1 1 d . . . . .
H16A H 1.146125 -0.262149 0.748539 0.052 Uiso 1 1 d R U . . .
H16B H 1.180297 -0.224729 0.683308 0.052 Uiso 1 1 d R U . . .
H16C H 1.063625 -0.249129 0.667159 0.052 Uiso 1 1 d R U . . .
C30 C 0.48138(17) -0.02610(10) 0.60270(13) 0.0320(5) Uani 1 1 d . . . . .
H30A H 0.550047 -0.013568 0.597369 0.038 Uiso 1 1 d R U . . .
H30B H 0.440066 -0.040568 0.552337 0.038 Uiso 1 1 d R U . . .
H30C H 0.490496 -0.056528 0.641947 0.038 Uiso 1 1 d R U . . .
C24 C 0.6891(2) 0.05737(11) 0.94507(13) 0.0424(6) Uani 1 1 d . . . . .
H24A H 0.621096 0.044984 0.951846 0.051 Uiso 1 1 d R U . . .
H24B H 0.735396 0.066904 0.996136 0.051 Uiso 1 1 d R U . . .
H24C H 0.720366 0.026464 0.921096 0.051 Uiso 1 1 d R U . . .
C35 C 0.50880(19) -0.08398(10) 0.83323(14) 0.0397(5) Uani 1 1 d D . . . .
H35A H 0.433821 -0.093976 0.814446 0.048 Uiso 1 1 d R U . A .
H35B H 0.515769 -0.042366 0.825506 0.048 Uiso 1 1 d R U . . .
C31 C 0.36883(18) 0.05624(11) 0.85720(14) 0.0388(5) Uani 1 1 d . . . . .
H31A H 0.418639 0.031892 0.893714 0.047 Uiso 1 1 d R U . . .
H31B H 0.311639 0.032712 0.826621 0.047 Uiso 1 1 d R U . . .
H31C H 0.340469 0.085023 0.886544 0.047 Uiso 1 1 d R U . . .
C12 C 0.88303(18) -0.04528(10) 0.57997(14) 0.0366(5) Uani 1 1 d . . . . .
H12A H 0.814409 -0.057503 0.585748 0.044 Uiso 1 1 d R U . . .
H12B H 0.876449 -0.032123 0.526308 0.044 Uiso 1 1 d R U . . .
H12C H 0.909349 -0.013993 0.616488 0.044 Uiso 1 1 d R U . . .
C32 C 0.37070(19) 0.16859(10) 0.73942(15) 0.0407(5) Uani 1 1 d . . . . .
H32A H 0.380717 0.197790 0.780400 0.049 Uiso 1 1 d R U . . .
H32B H 0.295767 0.161379 0.718610 0.049 Uiso 1 1 d R U . . .
H32C H 0.400707 0.182030 0.697240 0.049 Uiso 1 1 d R U . . .
C6 C 0.80871(19) -0.24146(9) 0.65065(14) 0.0349(5) Uani 1 1 d . . . . .
H6 H 0.873667 -0.255959 0.680400 0.042 Uiso 1 1 d R U . . .
C21 C 0.6659(2) 0.20340(11) 0.61061(15) 0.0449(6) Uani 1 1 d . . . . .
H21 H 0.651910 0.243241 0.609283 0.054 Uiso 1 1 d R U . . .
C28 C 0.31570(17) 0.00377(11) 0.63900(14) 0.0381(5) Uani 1 1 d . . . . .
H28A H 0.327187 -0.026110 0.679143 0.046 Uiso 1 1 d R U . . .
H28B H 0.274707 -0.011870 0.589263 0.046 Uiso 1 1 d R U . . .
H28C H 0.277597 0.035690 0.654873 0.046 Uiso 1 1 d R U . . .
C14 C 1.07128(18) -0.07485(12) 0.59580(15) 0.0436(6) Uani 1 1 d . . . . .
H14A H 1.095696 -0.046554 0.637273 0.052 Uiso 1 1 d R U . . .
H14B H 1.067501 -0.057184 0.544896 0.052 Uiso 1 1 d R U . . .
H14C H 1.120146 -0.107114 0.603598 0.052 Uiso 1 1 d R U . . .
C39 C 0.97083(18) 0.10251(10) 0.75474(16) 0.0398(5) Uani 1 1 d . . . . .
H39A H 1.003759 0.122066 0.804528 0.048 Uiso 1 1 d R U . . .
H39B H 0.902458 0.121036 0.732267 0.048 Uiso 1 1 d R U . . .
C9 C 0.8371(2) -0.21738(13) 0.86739(15) 0.0500(7) Uani 1 1 d . . . . .
H9A H 0.778472 -0.192587 0.842307 0.060 Uiso 1 1 d R U . . .
H9B H 0.830401 -0.228517 0.919347 0.060 Uiso 1 1 d R U . . .
H9C H 0.836601 -0.251668 0.835427 0.060 Uiso 1 1 d R U . . .
C10 C 1.0352(2) -0.22428(11) 0.91545(15) 0.0458(6) Uani 1 1 d . . . . .
H10A H 1.032855 -0.259370 0.884750 0.055 Uiso 1 1 d R U . . .
H10B H 1.030017 -0.234000 0.968280 0.055 Uiso 1 1 d R U . . .
H10C H 1.101249 -0.204280 0.918460 0.055 Uiso 1 1 d R U . . .
C33 C 0.54055(19) -0.17547(9) 0.77263(15) 0.0390(5) Uani 1 1 d . . . . .
H33A H 0.538287 -0.193716 0.822726 0.047 Uiso 1 1 d R U . . .
H33B H 0.595497 -0.194856 0.752945 0.047 Uiso 1 1 d R U . . .
C5 C 0.7407(2) -0.27756(11) 0.59673(16) 0.0505(7) Uani 1 1 d . . . . .
H5 H 0.760548 -0.315754 0.589402 0.061 Uiso 1 1 d R U . . .
C19 C 0.73602(19) 0.12034(12) 0.55810(14) 0.0427(6) Uani 1 1 d . . . . .
H19 H 0.769434 0.104122 0.521473 0.051 Uiso 1 1 d R U . . .
C20 C 0.7153(2) 0.17924(12) 0.55636(15) 0.0480(7) Uani 1 1 d . . . . .
H20 H 0.734675 0.202818 0.518577 0.058 Uiso 1 1 d R U . . .
C4 C 0.6434(2) -0.25668(13) 0.55330(16) 0.0562(8) Uani 1 1 d . . . . .
H4 H 0.597732 -0.281041 0.517225 0.067 Uiso 1 1 d R U . . .
C3 C 0.6131(2) -0.20024(13) 0.56305(15) 0.0485(7) Uani 1 1 d . . . . .
H3 H 0.547286 -0.186459 0.533688 0.058 Uiso 1 1 d R U . . .
C13 C 0.9246(2) -0.14378(12) 0.53467(14) 0.0487(6) Uani 1 1 d . . . . .
H13A H 0.967932 -0.177985 0.549268 0.058 Uiso 1 1 d R U . . .
H13B H 0.931881 -0.129515 0.484158 0.058 Uiso 1 1 d R U . . .
H13C H 0.851231 -0.153375 0.530615 0.058 Uiso 1 1 d R U . . .
C34 C 0.4344(2) -0.18393(13) 0.7131(2) 0.0586(8) Uani 1 1 d . . . . .
H34A H 0.379043 -0.167018 0.733874 0.070 Uiso 1 1 d R U . . .
H34B H 0.420863 -0.224858 0.704004 0.070 Uiso 1 1 d R U . . .
H34C H 0.435613 -0.165198 0.663774 0.070 Uiso 1 1 d R U . . .
C40 C 1.0405(3) 0.10991(15) 0.6980(3) 0.0811(11) Uani 1 1 d . . . . .
H40A H 1.110077 0.094288 0.721703 0.097 Uiso 1 1 d R U . . .
H40B H 1.046557 0.150598 0.686663 0.097 Uiso 1 1 d R U . . .
H40C H 1.009526 0.089428 0.649266 0.097 Uiso 1 1 d R U . . .
C8 C 0.9450(2) -0.13083(12) 0.92732(14) 0.0505(7) Uani 1 1 d . . . . .
H8A H 1.011642 -0.110840 0.932677 0.061 Uiso 1 1 d R U . . .
H8B H 0.938113 -0.142360 0.979077 0.061 Uiso 1 1 d R U . . .
H8C H 0.887190 -0.105300 0.902917 0.061 Uiso 1 1 d R U . . .
Li1 Li 0.6753(3) -0.07035(14) 0.7573(2) 0.0284(7) Uani 1 1 d . . . . .
C26 C 0.78070(18) 0.12942(12) 0.87751(15) 0.0451(6) Uani 1 1 d . . . . .
H26A H 0.807613 0.098652 0.850358 0.054 Uiso 1 1 d R U . . .
H26B H 0.830262 0.136791 0.927988 0.054 Uiso 1 1 d R U . . .
H26C H 0.771872 0.164201 0.845608 0.054 Uiso 1 1 d R U . . .
C25 C 0.6289(2) 0.16046(11) 0.93256(14) 0.0434(6) Uani 1 1 d . . . . .
H25A H 0.614587 0.193925 0.898166 0.052 Uiso 1 1 d R U . . .
H25B H 0.679987 0.170644 0.981244 0.052 Uiso 1 1 d R U . . .
H25C H 0.563947 0.147655 0.944376 0.052 Uiso 1 1 d R U . . .
C36 C 0.5333(18) -0.0978(5) 0.9195(3) 0.083(3) Uani 0.70(4) 1 d D . P A 1
H36A H 0.498906 -0.069803 0.946063 0.124 Uiso 0.70(4) 1 calc R U P A 1
H36B H 0.609061 -0.096212 0.941715 0.124 Uiso 0.70(4) 1 calc R U P A 1
H36C H 0.507634 -0.136186 0.926726 0.124 Uiso 0.70(4) 1 calc R U P A 1
C36B C 0.575(2) -0.0966(13) 0.9168(8) 0.083(3) Uani 0.30(4) 1 d D . P A 2
H36D H 0.549626 -0.073766 0.954512 0.124 Uiso 0.30(4) 1 calc R U P A 2
H36E H 0.648648 -0.086742 0.920467 0.124 Uiso 0.30(4) 1 calc R U P A 2
H36F H 0.570394 -0.137316 0.928434 0.124 Uiso 0.30(4) 1 calc R U P A 2
C38 C 1.0704(3) 0.02960(15) 0.90332(19) 0.0776(11) Uani 1 1 d . . . . .
H38A H 1.084488 0.070773 0.907257 0.093 Uiso 1 1 d R U . . .
H38B H 1.132351 0.008723 0.932285 0.093 Uiso 1 1 d R U . . .
H38C H 1.011163 0.020873 0.925447 0.093 Uiso 1 1 d 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 O1 1.5253(13) . ?
P1 N1 1.6197(16) . ?
P1 N2 1.6218(16) . ?
P1 C1 1.8184(19) . ?
P1 Al1 2.5905(8) . ?
P2 O2 1.5271(13) . ?
P2 N3 1.6194(16) . ?
P2 N4 1.6222(15) . ?
P2 C17 1.8233(19) . ?
P2 Al2 2.5888(7) . ?
Al1 N1 1.9039(17) . ?
Al1 N2 1.9134(16) . ?
Al1 C16 1.974(2) . ?
Al1 C15 1.977(2) . ?
Al2 N3 1.9103(16) . ?
Al2 N4 1.9111(16) . ?
Al2 C32 1.971(2) . ?
Al2 C31 1.975(2) . ?
O1 Li1 1.863(3) . ?
O1 Li2 1.877(4) . ?
O3 C35 1.436(3) . ?
O3 C33 1.438(2) . ?
O3 Li1 1.890(3) . ?
N3 C23 1.469(2) . ?
O4 C39 1.434(2) . ?
O4 C37 1.444(2) . ?
O4 Li2 1.900(3) . ?
O2 Li1 1.867(4) . ?
O2 Li2 1.874(4) . ?
N4 C27 1.469(2) . ?
N1 C7 1.472(2) . ?
N2 C11 1.470(2) . ?
C17 C22 1.392(3) . ?
C17 C18 1.392(3) . ?
C1 C2 1.393(3) . ?
C1 C6 1.394(3) . ?
C27 C30 1.523(3) . ?
C27 C29 1.530(3) . ?
C27 C28 1.533(3) . ?
C23 C26 1.520(3) . ?
C23 C25 1.524(3) . ?
C23 C24 1.529(3) . ?
Li2 Li1 2.525(5) . ?
C15 H15A 0.9601 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C22 C21 1.393(3) . ?
C22 H22 0.9300 . ?
C37 C38 1.477(4) . ?
C37 H37A 0.9699 . ?
C37 H37B 0.9699 . ?
C7 C9 1.520(3) . ?
C7 C8 1.523(3) . ?
C7 C10 1.530(3) . ?
C2 C3 1.393(3) . ?
C2 H2 0.9301 . ?
C11 C14 1.525(3) . ?
C11 C13 1.527(3) . ?
C11 C12 1.529(3) . ?
C18 C19 1.394(3) . ?
C18 H18 0.9299 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9601 . ?
C29 H29C 0.9599 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C30 H30A 0.9601 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C24 H24A 0.9601 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9599 . ?
C35 C36 1.481(5) . ?
C35 C36B 1.515(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9701 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C6 C5 1.385(3) . ?
C6 H6 0.9298 . ?
C21 C20 1.379(4) . ?
C21 H21 0.9298 . ?
C28 H28A 0.9602 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C14 H14A 0.9601 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C39 C40 1.501(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9702 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9599 . ?
C9 H9C 0.9601 . ?
C10 H10A 0.9602 . ?
C10 H10B 0.9599 . ?
C10 H10C 0.9600 . ?
C33 C34 1.508(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C5 C4 1.380(4) . ?
C5 H5 0.9299 . ?
C19 C20 1.375(4) . ?
C19 H19 0.9302 . ?
C20 H20 0.9300 . ?
C4 C3 1.374(4) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C13 H13A 0.9599 . ?
C13 H13B 0.9601 . ?
C13 H13C 0.9599 . ?
C34 H34A 0.9601 . ?
C34 H34B 0.9599 . ?
C34 H34C 0.9599 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9599 . ?
C40 H40C 0.9600 . ?
C8 H8A 0.9598 . ?
C8 H8B 0.9598 . ?
C8 H8C 0.9601 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9601 . ?
C26 H26C 0.9599 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9599 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C38 H38A 0.9601 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9598 . ?

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
O1 P1 N1 117.90(8) . . ?
O1 P1 N2 117.28(8) . . ?
N1 P1 N2 94.38(8) . . ?
O1 P1 C1 104.84(8) . . ?
N1 P1 C1 112.35(9) . . ?
N2 P1 C1 110.08(9) . . ?
O1 P1 Al1 136.60(6) . . ?
N1 P1 Al1 47.13(6) . . ?
N2 P1 Al1 47.47(6) . . ?
C1 P1 Al1 118.54(7) . . ?
O2 P2 N3 118.41(8) . . ?
O2 P2 N4 117.52(8) . . ?
N3 P2 N4 94.55(8) . . ?
O2 P2 C17 103.79(8) . . ?
N3 P2 C17 111.70(9) . . ?
N4 P2 C17 111.04(8) . . ?
O2 P2 Al2 137.98(6) . . ?
N3 P2 Al2 47.40(6) . . ?
N4 P2 Al2 47.44(6) . . ?
C17 P2 Al2 118.22(6) . . ?
N1 Al1 N2 77.07(7) . . ?
N1 Al1 C16 116.35(10) . . ?
N2 Al1 C16 113.65(9) . . ?
N1 Al1 C15 116.19(9) . . ?
N2 Al1 C15 117.97(9) . . ?
C16 Al1 C15 111.72(10) . . ?
N1 Al1 P1 38.57(5) . . ?
N2 Al1 P1 38.65(5) . . ?
C16 Al1 P1 120.01(8) . . ?
C15 Al1 P1 128.27(7) . . ?
N3 Al2 N4 77.09(7) . . ?
N3 Al2 C32 115.34(9) . . ?
N4 Al2 C32 112.86(9) . . ?
N3 Al2 C31 117.52(9) . . ?
N4 Al2 C31 116.69(9) . . ?
C32 Al2 C31 112.85(10) . . ?
N3 Al2 P2 38.61(5) . . ?
N4 Al2 P2 38.70(5) . . ?
C32 Al2 P2 118.34(8) . . ?
C31 Al2 P2 128.76(8) . . ?
P1 O1 Li1 139.97(13) . . ?
P1 O1 Li2 134.38(13) . . ?
Li1 O1 Li2 84.93(15) . . ?
C35 O3 C33 115.12(16) . . ?
C35 O3 Li1 114.59(16) . . ?
C33 O3 Li1 130.21(16) . . ?
C23 N3 P2 128.80(13) . . ?
C23 N3 Al2 134.56(13) . . ?
P2 N3 Al2 93.99(8) . . ?
C39 O4 C37 114.91(16) . . ?
C39 O4 Li2 131.45(16) . . ?
C37 O4 Li2 113.28(16) . . ?
P2 O2 Li1 136.30(13) . . ?
P2 O2 Li2 137.00(13) . . ?
Li1 O2 Li2 84.93(15) . . ?
C27 N4 P2 129.92(13) . . ?
C27 N4 Al2 132.76(12) . . ?
P2 N4 Al2 93.86(8) . . ?
C7 N1 P1 129.27(13) . . ?
C7 N1 Al1 134.90(13) . . ?
P1 N1 Al1 94.30(8) . . ?
C11 N2 P1 129.58(13) . . ?
C11 N2 Al1 133.47(12) . . ?
P1 N2 Al1 93.88(8) . . ?
C22 C17 C18 118.04(19) . . ?
C22 C17 P2 120.12(15) . . ?
C18 C17 P2 121.73(16) . . ?
C2 C1 C6 118.53(19) . . ?
C2 C1 P1 121.54(16) . . ?
C6 C1 P1 119.62(16) . . ?
N4 C27 C30 111.34(15) . . ?
N4 C27 C29 111.58(16) . . ?
C30 C27 C29 110.05(17) . . ?
N4 C27 C28 106.70(16) . . ?
C30 C27 C28 108.33(18) . . ?
C29 C27 C28 108.70(17) . . ?
N3 C23 C26 111.88(17) . . ?
N3 C23 C25 107.06(16) . . ?
C26 C23 C25 109.94(19) . . ?
N3 C23 C24 109.81(17) . . ?
C26 C23 C24 109.43(19) . . ?
C25 C23 C24 108.65(19) . . ?
O2 Li2 O1 94.56(15) . . ?
O2 Li2 O4 133.8(2) . . ?
O1 Li2 O4 129.50(19) . . ?
O2 Li2 Li1 47.42(11) . . ?
O1 Li2 Li1 47.30(11) . . ?
O4 Li2 Li1 165.1(2) . . ?
Al1 C15 H15A 109.5 . . ?
Al1 C15 H15B 109.4 . . ?
H15A C15 H15B 109.5 . . ?
Al1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C22 C21 120.9(2) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.5 . . ?
O4 C37 C38 112.9(2) . . ?
O4 C37 H37A 109.0 . . ?
C38 C37 H37A 109.6 . . ?
O4 C37 H37B 109.0 . . ?
C38 C37 H37B 108.5 . . ?
H37A C37 H37B 107.8 . . ?
N1 C7 C9 111.29(17) . . ?
N1 C7 C8 110.85(18) . . ?
C9 C7 C8 110.2(2) . . ?
N1 C7 C10 106.72(18) . . ?
C9 C7 C10 109.6(2) . . ?
C8 C7 C10 108.1(2) . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.6 . . ?
N2 C11 C14 106.55(17) . . ?
N2 C11 C13 112.36(17) . . ?
C14 C11 C13 109.43(19) . . ?
N2 C11 C12 110.72(17) . . ?
C14 C11 C12 108.39(18) . . ?
C13 C11 C12 109.28(19) . . ?
C17 C18 C19 121.0(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C27 C29 H29A 109.8 . . ?
C27 C29 H29B 109.3 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.4 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Al1 C16 H16A 109.4 . . ?
Al1 C16 H16B 109.4 . . ?
H16A C16 H16B 109.5 . . ?
Al1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C27 C30 H30A 109.4 . . ?
C27 C30 H30B 109.4 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.6 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.8 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C35 C36 117.1(7) . . ?
O3 C35 C36B 100.8(11) . . ?
O3 C35 H35A 109.0 . . ?
C36 C35 H35A 103.3 . . ?
C36B C35 H35A 123.8 . . ?
O3 C35 H35B 109.0 . . ?
C36 C35 H35B 110.2 . . ?
C36B C35 H35B 105.6 . . ?
H35A C35 H35B 107.8 . . ?
Al2 C31 H31A 109.6 . . ?
Al2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Al2 C31 H31C 109.3 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Al2 C32 H32A 109.5 . . ?
Al2 C32 H32B 109.4 . . ?
H32A C32 H32B 109.5 . . ?
Al2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.8 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 120.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.6 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C11 C14 H14A 109.7 . . ?
C11 C14 H14B 109.3 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C39 C40 112.4(2) . . ?
O4 C39 H39A 109.4 . . ?
C40 C39 H39A 109.1 . . ?
O4 C39 H39B 109.0 . . ?
C40 C39 H39B 109.0 . . ?
H39A C39 H39B 107.9 . . ?
C7 C9 H9A 109.6 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.4 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C33 C34 112.5(2) . . ?
O3 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
O3 C33 H33B 109.1 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.8 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 120.2 . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 119.9 . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.8 . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C11 C13 H13A 109.6 . . ?
C11 C13 H13B 109.4 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.6 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.4 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 Li1 O2 95.26(15) . . ?
O1 Li1 O3 135.8(2) . . ?
O2 Li1 O3 127.89(19) . . ?
O1 Li1 Li2 47.76(11) . . ?
O2 Li1 Li2 47.65(11) . . ?
O3 Li1 Li2 168.0(2) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.3 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.7 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C25 H25A 109.7 . . ?
C23 C25 H25B 109.3 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.3 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36B H36D 109.5 . . ?
C35 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C37 C38 H38A 109.0 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 110.1 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_refine_diff_density_max         0.322
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_ld141123Al1
_database_code_depnum_ccdc_archive 'CCDC 2247153'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H66 Al2 Li2 N4 O2 P2'
_chemical_formula_sum            'C36 H66 Al2 Li2 N4 O2 P2'
_chemical_formula_weight         716.70

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3410(4)
_cell_length_b                   10.4790(4)
_cell_length_c                   11.8430(4)
_cell_angle_alpha                105.389(4)
_cell_angle_beta                 104.811(3)
_cell_angle_gamma                110.097(3)
_cell_volume                     1073.37(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    22689
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_absorpt_coefficient_mu    0.175
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.186
0 0 1 0.165
0 -1 0 0.114
0 1 0 0.095
1 -1 0 0.087
-1 1 0 0.149
-1 0 0 0.167
1 0 0 0.088
1 0 -1 0.226
-1 0 1 0.247


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            22689
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.931
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4901
_reflns_number_gt                4275
_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0289P)²+0.4446P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4901
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0788
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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 0.55169(3) 0.42272(3) 0.17999(3) 0.01698(8) Uani 1 1 d . . . . .
Al1 Al 0.51443(4) 0.30511(4) 0.34638(3) 0.01857(9) Uani 1 1 d . . . . .
N1 N 0.41442(10) 0.38379(10) 0.24364(9) 0.01783(19) Uani 1 1 d . . . . .
O1 O 0.36065(11) 0.71920(11) 0.31062(9) 0.0289(2) Uani 1 1 d . . . . .
N2 N 0.64598(11) 0.35604(11) 0.26865(9) 0.01820(19) Uani 1 1 d . . . . .
C1 C 0.65482(13) 0.62546(13) 0.27159(11) 0.0189(2) Uani 1 1 d . . . . .
C3 C 0.80481(15) 0.84107(14) 0.46747(12) 0.0290(3) Uani 1 1 d . . . . .
H3 H 0.8539 0.8821 0.5552 0.035 Uiso 1 1 d R U . . .
C6 C 0.65651(14) 0.71881(14) 0.20648(12) 0.0236(2) Uani 1 1 d . . . . .
H6 H 0.6067 0.6787 0.1189 0.028 Uiso 1 1 d R U . . .
C7 C 0.25724(13) 0.28699(14) 0.14974(11) 0.0234(2) Uani 1 1 d . . . . .
C2 C 0.73188(14) 0.68915(13) 0.40324(12) 0.0240(3) Uani 1 1 d . . . . .
H2 H 0.7341 0.6288 0.4482 0.029 Uiso 1 1 d R U . . .
C5 C 0.73160(16) 0.87115(14) 0.27112(13) 0.0297(3) Uani 1 1 d . . . . .
H5 H 0.7327 0.9320 0.2264 0.036 Uiso 1 1 d R U . . .
C9 C 0.16111(15) 0.25139(17) 0.22649(14) 0.0350(3) Uani 1 1 d . . . . .
H9A H 0.1895 0.1940 0.2700 0.042 Uiso 1 1 d R U . . .
H9B H 0.0581 0.1963 0.1705 0.042 Uiso 1 1 d R U . . .
H9C H 0.1754 0.3416 0.2872 0.042 Uiso 1 1 d R U . . .
C11 C 0.76122(13) 0.31812(13) 0.24075(12) 0.0219(2) Uani 1 1 d . . . . .
C13 C 0.83743(15) 0.28566(16) 0.35104(13) 0.0297(3) Uani 1 1 d . . . . .
H13A H 0.8851 0.3729 0.4275 0.036 Uiso 1 1 d R U . . .
H13B H 0.9107 0.2558 0.3338 0.036 Uiso 1 1 d R U . . .
H13C H 0.7644 0.2080 0.3611 0.036 Uiso 1 1 d R U . . .
C15 C 0.34986(17) 0.76767(17) 0.20701(14) 0.0333(3) Uani 1 1 d . . . . .
H15A H 0.3566 0.7007 0.1369 0.040 Uiso 1 1 d R U . . .
H15B H 0.4281 0.8660 0.2336 0.040 Uiso 1 1 d R U . . .
C12 C 0.87630(16) 0.44595(17) 0.22819(17) 0.0374(3) Uani 1 1 d . . . . .
H12A H 0.8282 0.4669 0.1595 0.045 Uiso 1 1 d R U . . .
H12B H 0.9518 0.4196 0.2117 0.045 Uiso 1 1 d R U . . .
H12C H 0.9212 0.5317 0.3056 0.045 Uiso 1 1 d R U . . .
C8 C 0.24134(15) 0.14260(14) 0.05867(13) 0.0303(3) Uani 1 1 d . . . . .
H8A H 0.3048 0.1643 0.0129 0.036 Uiso 1 1 d R U . . .
H8B H 0.1396 0.0846 0.0000 0.036 Uiso 1 1 d R U . . .
H8C H 0.2695 0.0884 0.1061 0.036 Uiso 1 1 d R U . . .
C4 C 0.80464(16) 0.93216(14) 0.40131(13) 0.0296(3) Uani 1 1 d . . . . .
H4 H 0.8535 1.0341 0.4444 0.035 Uiso 1 1 d R U . . .
C14 C 0.69094(18) 0.18053(17) 0.11831(13) 0.0356(3) Uani 1 1 d . . . . .
H14A H 0.6213 0.0993 0.1274 0.043 Uiso 1 1 d R U . . .
H14B H 0.7676 0.1567 0.1013 0.043 Uiso 1 1 d R U . . .
H14C H 0.6399 0.1994 0.0493 0.043 Uiso 1 1 d R U . . .
C10 C 0.20390(16) 0.36788(16) 0.07244(13) 0.0332(3) Uani 1 1 d . . . . .
H10A H 0.2046 0.4537 0.1282 0.040 Uiso 1 1 d R U . . .
H10B H 0.1044 0.3036 0.0111 0.040 Uiso 1 1 d R U . . .
H10C H 0.2690 0.3973 0.0296 0.040 Uiso 1 1 d R U . . .
C17 C 0.18764(17) 0.82255(16) 0.29758(15) 0.0354(3) Uani 1 1 d . . . . .
H17A H 0.2275 0.9292 0.3318 0.043 Uiso 1 1 d R U . . .
H17B H 0.0850 0.7802 0.2905 0.043 Uiso 1 1 d R U . . .
C16 C 0.19820(18) 0.76612(18) 0.16983(15) 0.0381(3) Uani 1 1 d . . . . .
H16A H 0.1198 0.6673 0.1168 0.046 Uiso 1 1 d R U . . .
H16B H 0.1930 0.8311 0.1256 0.046 Uiso 1 1 d R U . . .
C18 C 0.28109(19) 0.77269(19) 0.38057(14) 0.0391(3) Uani 1 1 d . . . . .
H18A H 0.3506 0.8543 0.4602 0.047 Uiso 1 1 d R U . . .
H18B H 0.2175 0.6947 0.3986 0.047 Uiso 1 1 d R U . . .
Li1 Li 0.4408(2) 0.5872(2) 0.3512(2) 0.0253(4) Uani 1 1 d . . . . .
H1A H 0.436(2) 0.1449(17) 0.3300(17) 0.044(5) Uani 1 1 d . . . . .
H1B H 0.5753(18) 0.3999(18) 0.4933(15) 0.040(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N2 1.6958(10) . ?
P1 N1 1.7499(10) . ?
P1 C1 1.8591(12) . ?
P1 Al1 2.6271(5) . ?
P1 Li1 3.015(2) . ?
Al1 N2 1.8398(10) . ?
Al1 N1 1.9248(10) . ?
Al1 H1A 1.525(15) . ?
Al1 H1B 1.583(16) . ?
N1 C7 1.5006(15) . ?
N1 Li1 2.055(2) . ?
O1 C15 1.4408(16) . ?
O1 C18 1.4478(16) . ?
O1 Li1 1.941(2) . ?
N2 C11 1.4642(15) . ?
C1 C6 1.3954(16) . ?
C1 C2 1.3995(17) . ?
C1 Li1 2.570(2) . ?
C3 C2 1.3859(17) . ?
C3 C4 1.3865(19) . ?
C3 H3 0.9300 . ?
C6 C5 1.3904(18) . ?
C6 H6 0.9300 . ?
C7 C10 1.5283(18) . ?
C7 C9 1.5299(18) . ?
C7 C8 1.5336(17) . ?
C2 Li1 2.659(3) . ?
C2 H2 0.9300 . ?
C5 C4 1.3806(19) . ?
C5 H5 0.9299 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C12 1.5276(18) . ?
C11 C13 1.5286(17) . ?
C11 C14 1.5301(18) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9601 . ?
C13 H13C 0.9600 . ?
C15 C16 1.510(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9599 . ?
C4 H4 0.9300 . ?
C14 H14A 0.9599 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9601 . ?
C10 H10A 0.9601 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9599 . ?
C17 C16 1.518(2) . ?
C17 C18 1.519(2) . ?
C17 H17A 0.9701 . ?
C17 H17B 0.9699 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?

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 91.25(5) . . ?
N2 P1 C1 102.99(5) . . ?
N1 P1 C1 98.78(5) . . ?
N2 P1 Al1 44.16(3) . . ?
N1 P1 Al1 47.10(3) . . ?
C1 P1 Al1 105.99(4) . . ?
N2 P1 Li1 105.29(5) . . ?
N1 P1 Li1 41.29(5) . . ?
C1 P1 Li1 57.99(6) . . ?
Al1 P1 Li1 70.88(4) . . ?
N2 Al1 N1 81.71(4) . . ?
N2 Al1 P1 39.95(3) . . ?
N1 Al1 P1 41.76(3) . . ?
N2 Al1 H1A 119.8(7) . . ?
N1 Al1 H1A 120.2(7) . . ?
P1 Al1 H1A 131.2(7) . . ?
N2 Al1 H1B 115.6(6) . . ?
N1 Al1 H1B 112.8(6) . . ?
P1 Al1 H1B 123.0(6) . . ?
H1A Al1 H1B 105.8(9) . . ?
C7 N1 P1 116.03(8) . . ?
C7 N1 Al1 119.31(8) . . ?
P1 N1 Al1 91.14(4) . . ?
C7 N1 Li1 112.06(9) . . ?
P1 N1 Li1 104.52(8) . . ?
Al1 N1 Li1 111.31(7) . . ?
C15 O1 C18 107.82(10) . . ?
C15 O1 Li1 130.69(10) . . ?
C18 O1 Li1 121.11(11) . . ?
C11 N2 P1 122.21(8) . . ?
C11 N2 Al1 138.75(8) . . ?
P1 N2 Al1 95.90(5) . . ?
C6 C1 C2 118.29(11) . . ?
C6 C1 P1 118.75(9) . . ?
C2 C1 P1 122.97(9) . . ?
C6 C1 Li1 109.18(9) . . ?
C2 C1 Li1 78.05(9) . . ?
P1 C1 Li1 84.17(6) . . ?
C2 C3 C4 120.17(12) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 119.9 . . ?
C5 C6 C1 120.74(11) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.7 . . ?
N1 C7 C10 110.48(10) . . ?
N1 C7 C9 106.66(10) . . ?
C10 C7 C9 109.51(11) . . ?
N1 C7 C8 112.14(10) . . ?
C10 C7 C8 108.89(11) . . ?
C9 C7 C8 109.11(11) . . ?
C3 C2 C1 120.75(11) . . ?
C3 C2 Li1 111.25(10) . . ?
C1 C2 Li1 70.97(8) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
Li1 C2 H2 87.8 . . ?
C4 C5 C6 120.20(12) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 119.8 . . ?
C7 C9 H9A 109.6 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.3 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C11 C12 110.87(10) . . ?
N2 C11 C13 107.32(10) . . ?
C12 C11 C13 109.53(11) . . ?
N2 C11 C14 110.32(10) . . ?
C12 C11 C14 109.61(12) . . ?
C13 C11 C14 109.14(11) . . ?
C11 C13 H13A 109.4 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C15 C16 104.09(11) . . ?
O1 C15 H15A 110.9 . . ?
C16 C15 H15A 110.8 . . ?
O1 C15 H15B 111.0 . . ?
C16 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.4 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C4 C3 119.83(12) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.2 . . ?
C11 C14 H14A 109.6 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.4 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C10 H10A 109.4 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.6 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C17 C18 104.20(11) . . ?
C16 C17 H17A 111.0 . . ?
C18 C17 H17A 110.8 . . ?
C16 C17 H17B 110.9 . . ?
C18 C17 H17B 111.0 . . ?
H17A C17 H17B 108.9 . . ?
C15 C16 C17 102.18(12) . . ?
C15 C16 H16A 111.4 . . ?
C17 C16 H16A 111.4 . . ?
C15 C16 H16B 111.3 . . ?
C17 C16 H16B 111.2 . . ?
H16A C16 H16B 109.2 . . ?
O1 C18 C17 106.83(12) . . ?
O1 C18 H18A 110.5 . . ?
C17 C18 H18A 110.4 . . ?
O1 C18 H18B 110.3 . . ?
C17 C18 H18B 110.2 . . ?
H18A C18 H18B 108.6 . . ?
O1 Li1 N1 132.52(12) . . ?
O1 Li1 C1 105.07(10) . . ?
N1 Li1 C1 71.71(7) . . ?
O1 Li1 C2 113.17(10) . . ?
N1 Li1 C2 88.39(8) . . ?
C1 Li1 C2 30.99(4) . . ?
O1 Li1 P1 122.70(9) . . ?
N1 Li1 P1 34.19(4) . . ?
C1 Li1 P1 37.84(4) . . ?
C2 Li1 P1 60.42(5) . . ?

_refine_diff_density_max         0.293
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.038

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_ld130918Al1
_database_code_depnum_ccdc_archive 'CCDC 2247151'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-03-07 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H39 Al Li N2 O P'
_chemical_formula_sum            'C20 H39 Al Li N2 O P'
_chemical_formula_weight         388.42

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'
O O 0.0106 0.0060 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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                   10.7730(12)
_cell_length_b                   17.3471(17)
_cell_length_c                   13.7090(12)
_cell_angle_alpha                90
_cell_angle_beta                 108.295(8)
_cell_angle_gamma                90
_cell_volume                     2432.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    14651
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.159
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.155
0 -1 0 0.231
0 -1 1 0.201
0 0 -1 0.165
-1 0 0 0.083
1 0 0 0.113
0 0 1 0.193
0 1 1 0.172
0 -1 -1 0.229
0 1 -1 0.194
1 -1 -1 0.195
-1 1 1 0.159


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;


_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            14651
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.822
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5484
_reflns_number_gt                4457
_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0259P)²+1.5449P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5484
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.19737(4) 0.01064(2) 0.18852(3) 0.02438(11) Uani 1 1 d . . . . .
Al1 Al 0.20405(5) 0.11642(3) 0.32940(4) 0.02544(12) Uani 1 1 d . . . . .
N1 N 0.22859(13) 0.10916(8) 0.19677(10) 0.0237(3) Uani 1 1 d . . . . .
O1 O 0.56752(12) 0.16856(8) 0.25834(11) 0.0381(3) Uani 1 1 d . . . . .
C10 C 0.2290(2) 0.13821(13) 0.01972(15) 0.0473(5) Uani 1 1 d . . . . .
H10A H 0.322736 0.140725 0.045483 0.057 Uiso 1 1 d R U . . .
H10B H 0.197396 0.173825 -0.036197 0.057 Uiso 1 1 d R U . . .
H10C H 0.202556 0.086876 -0.003977 0.057 Uiso 1 1 d R U . . .
N2 N 0.19177(13) 0.01007(8) 0.31064(11) 0.0263(3) Uani 1 1 d . . . . .
C1 C 0.36623(16) -0.02535(9) 0.20216(13) 0.0251(3) Uani 1 1 d . . . . .
C11 C 0.12702(17) -0.05185(10) 0.35006(14) 0.0313(4) Uani 1 1 d . . . . .
C2 C 0.39706(18) -0.04165(10) 0.11241(14) 0.0316(4) Uani 1 1 d . . . . .
H2 H 0.334163 -0.033960 0.048891 0.038 Uiso 1 1 d R U . . .
C6 C 0.46241(17) -0.03850(10) 0.29563(14) 0.0311(4) Uani 1 1 d . . . . .
H6 H 0.444258 -0.028493 0.356397 0.037 Uiso 1 1 d R U . . .
C16 C 0.05269(19) 0.17145(12) 0.34729(16) 0.0390(4) Uani 1 1 d . . . . .
H16A H -0.025884 0.154069 0.296546 0.047 Uiso 1 1 d R U . . .
H16B H 0.062946 0.225839 0.339376 0.047 Uiso 1 1 d R U . . .
H16C H 0.047276 0.161269 0.414656 0.047 Uiso 1 1 d R U . . .
C17 C 0.60321(19) 0.24598(11) 0.29395(16) 0.0388(4) Uani 1 1 d . . . . .
H17A H 0.529331 0.270447 0.307492 0.047 Uiso 1 1 d R U . . .
H17B H 0.622281 0.274887 0.239781 0.047 Uiso 1 1 d R U . . .
C15 C 0.37354(18) 0.15549(12) 0.42630(14) 0.0373(4) Uani 1 1 d . . . . .
H15A H 0.367806 0.157286 0.494749 0.056 Uiso 1 1 calc R U . . .
H15B H 0.390529 0.206294 0.405784 0.056 Uiso 1 1 calc R U . . .
H15C H 0.443270 0.121570 0.424686 0.056 Uiso 1 1 calc R U . . .
C3 C 0.51945(19) -0.06901(11) 0.11638(16) 0.0378(4) Uani 1 1 d . . . . .
H3 H 0.538216 -0.078826 0.055814 0.045 Uiso 1 1 d R U . . .
C7 C 0.17174(17) 0.15907(10) 0.10535(13) 0.0308(4) Uani 1 1 d . . . . .
C12 C 0.1756(2) -0.13119(11) 0.32990(18) 0.0448(5) Uani 1 1 d . . . . .
H12A H 0.154515 -0.138969 0.257165 0.054 Uiso 1 1 d R U . . .
H12B H 0.134265 -0.170419 0.358305 0.054 Uiso 1 1 d R U . . .
H12C H 0.268606 -0.133959 0.361406 0.054 Uiso 1 1 d R U . . .
C9 C 0.2092(2) 0.24174(11) 0.13925(16) 0.0425(5) Uani 1 1 d . . . . .
H9A H 0.178039 0.253945 0.195780 0.051 Uiso 1 1 d R U . . .
H9B H 0.170449 0.276275 0.083240 0.051 Uiso 1 1 d R U . . .
H9C H 0.302599 0.247065 0.160440 0.051 Uiso 1 1 d R U . . .
C4 C 0.61342(18) -0.08169(11) 0.20981(17) 0.0399(5) Uani 1 1 d . . . . .
H4 H 0.695283 -0.100400 0.212388 0.048 Uiso 1 1 d R U . . .
C5 C 0.58541(18) -0.06639(11) 0.29961(16) 0.0387(4) Uani 1 1 d . . . . .
H5 H 0.648532 -0.074653 0.362883 0.046 Uiso 1 1 d R U . . .
C13 C 0.1613(2) -0.04017(12) 0.46581(16) 0.0443(5) Uani 1 1 d . . . . .
H13A H 0.254395 -0.043213 0.496893 0.053 Uiso 1 1 d R U . . .
H13B H 0.120045 -0.079483 0.494113 0.053 Uiso 1 1 d R U . . .
H13C H 0.131175 0.009567 0.479263 0.053 Uiso 1 1 d R U . . .
C19 C 0.6622(2) 0.12670(13) 0.2247(2) 0.0538(6) Uani 1 1 d . . . . .
H19A H 0.630984 0.074448 0.207472 0.065 Uiso 1 1 d R U . . .
H19B H 0.743464 0.123838 0.281092 0.065 Uiso 1 1 d R U . . .
C14 C -0.02147(19) -0.04806(13) 0.30094(19) 0.0481(5) Uani 1 1 d . . . . .
H14A H -0.052849 0.000337 0.317788 0.058 Uiso 1 1 d R U . . .
H14B H -0.061719 -0.089483 0.326448 0.058 Uiso 1 1 d R U . . .
H14C H -0.042989 -0.052453 0.227688 0.058 Uiso 1 1 d R U . . .
C8 C 0.02320(19) 0.15259(14) 0.06389(17) 0.0484(5) Uani 1 1 d . . . . .
H8A H -0.001011 0.100736 0.041386 0.058 Uiso 1 1 d R U . . .
H8B H -0.009951 0.187326 0.007126 0.058 Uiso 1 1 d R U . . .
H8C H -0.012991 0.165725 0.117396 0.058 Uiso 1 1 d R U . . .
C18 C 0.7178(2) 0.24977(14) 0.38806(19) 0.0548(6) Uani 1 1 d . . . . .
H18A H 0.703378 0.217173 0.440056 0.066 Uiso 1 1 d R U . . .
H18B H 0.729948 0.301983 0.412436 0.066 Uiso 1 1 d R U . . .
H18C H 0.794378 0.232793 0.372636 0.066 Uiso 1 1 d R U . . .
C20 C 0.6884(3) 0.16148(19) 0.1349(2) 0.0750(9) Uani 1 1 d . . . . .
H20A H 0.607193 0.173700 0.083393 0.090 Uiso 1 1 d R U . . .
H20B H 0.736551 0.125640 0.107353 0.090 Uiso 1 1 d R U . . .
H20C H 0.738730 0.207710 0.155743 0.090 Uiso 1 1 d R U . . .
Li1 Li 0.4197(3) 0.1170(2) 0.2661(3) 0.0393(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N2 1.6941(14) . ?
P1 N1 1.7386(14) . ?
P1 C1 1.8763(16) . ?
P1 Al1 2.6485(7) . ?
P1 Li1 2.945(3) . ?
Al1 N2 1.8616(15) . ?
Al1 N1 1.9219(14) . ?
Al1 C16 1.9701(19) . ?
Al1 C15 2.0088(19) . ?
Al1 Li1 2.724(3) . ?
N1 C7 1.488(2) . ?
N1 Li1 1.983(3) . ?
O1 C17 1.439(2) . ?
O1 C19 1.441(2) . ?
O1 Li1 1.858(3) . ?
C10 C7 1.531(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
N2 C11 1.473(2) . ?
C1 C6 1.391(2) . ?
C1 C2 1.400(2) . ?
C1 Li1 2.622(4) . ?
C11 C13 1.526(3) . ?
C11 C12 1.528(3) . ?
C11 C14 1.530(3) . ?
C2 C3 1.386(2) . ?
C2 H2 0.9299 . ?
C6 C5 1.396(3) . ?
C6 Li1 2.744(4) . ?
C6 H6 0.9299 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9601 . ?
C16 H16C 0.9599 . ?
C17 C18 1.481(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C3 C4 1.378(3) . ?
C3 H3 0.9300 . ?
C7 C9 1.522(3) . ?
C7 C8 1.525(3) . ?
C12 H12A 0.9601 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9299 . ?
C5 H5 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9599 . ?
C13 H13C 0.9600 . ?
C19 C20 1.475(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9601 . ?
C14 H14C 0.9601 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9601 . ?
C8 H8C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9599 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9599 . ?

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 90.44(7) . . ?
N2 P1 C1 103.52(7) . . ?
N1 P1 C1 99.14(7) . . ?
N2 P1 Al1 44.33(5) . . ?
N1 P1 Al1 46.46(5) . . ?
C1 P1 Al1 110.75(5) . . ?
N2 P1 Li1 85.64(8) . . ?
N1 P1 Li1 40.72(8) . . ?
C1 P1 Li1 61.25(8) . . ?
Al1 P1 Li1 57.99(7) . . ?
N2 Al1 N1 80.17(6) . . ?
N2 Al1 C16 118.14(8) . . ?
N1 Al1 C16 120.97(8) . . ?
N2 Al1 C15 115.86(8) . . ?
N1 Al1 C15 106.34(7) . . ?
C16 Al1 C15 111.73(8) . . ?
N2 Al1 P1 39.49(4) . . ?
N1 Al1 P1 40.98(4) . . ?
C16 Al1 P1 126.32(6) . . ?
C15 Al1 P1 121.80(6) . . ?
N2 Al1 Li1 89.43(9) . . ?
N1 Al1 Li1 46.71(8) . . ?
C16 Al1 Li1 149.34(10) . . ?
C15 Al1 Li1 61.33(9) . . ?
P1 Al1 Li1 66.46(7) . . ?
C7 N1 P1 119.81(11) . . ?
C7 N1 Al1 128.05(11) . . ?
P1 N1 Al1 92.56(6) . . ?
C7 N1 Li1 117.06(14) . . ?
P1 N1 Li1 104.40(12) . . ?
Al1 N1 Li1 88.43(11) . . ?
C17 O1 C19 115.98(14) . . ?
C17 O1 Li1 124.92(16) . . ?
C19 O1 Li1 118.75(16) . . ?
C7 C10 H10A 109.7 . . ?
C7 C10 H10B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.3 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 N2 P1 122.32(11) . . ?
C11 N2 Al1 133.90(11) . . ?
P1 N2 Al1 96.18(7) . . ?
C6 C1 C2 117.57(15) . . ?
C6 C1 P1 124.41(13) . . ?
C2 C1 P1 118.01(13) . . ?
C6 C1 Li1 79.89(12) . . ?
C2 C1 Li1 113.32(13) . . ?
P1 C1 Li1 79.89(9) . . ?
N2 C11 C13 107.26(15) . . ?
N2 C11 C12 111.23(14) . . ?
C13 C11 C12 108.83(16) . . ?
N2 C11 C14 110.94(15) . . ?
C13 C11 C14 109.30(16) . . ?
C12 C11 C14 109.21(17) . . ?
C3 C2 C1 121.31(17) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.3 . . ?
C1 C6 C5 121.11(17) . . ?
C1 C6 Li1 70.18(12) . . ?
C5 C6 Li1 117.36(14) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.6 . . ?
Li1 C6 H6 82.9 . . ?
Al1 C16 H16A 109.5 . . ?
Al1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Al1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 C18 113.45(17) . . ?
O1 C17 H17A 109.0 . . ?
C18 C17 H17A 108.9 . . ?
O1 C17 H17B 108.7 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.7 . . ?
Al1 C15 H15A 109.5 . . ?
Al1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Al1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C3 C2 120.22(17) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
N1 C7 C9 106.94(14) . . ?
N1 C7 C8 112.17(15) . . ?
C9 C7 C8 109.26(16) . . ?
N1 C7 C10 110.47(14) . . ?
C9 C7 C10 108.95(16) . . ?
C8 C7 C10 108.98(17) . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.4 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C9 H9A 109.1 . . ?
C7 C9 H9B 109.7 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.6 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C4 C5 119.67(17) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 120.12(18) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 119.8 . . ?
C11 C13 H13A 109.4 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C19 C20 113.6(2) . . ?
O1 C19 H19A 108.8 . . ?
C20 C19 H19A 108.7 . . ?
O1 C19 H19B 108.9 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.7 . . ?
C11 C14 H14A 109.3 . . ?
C11 C14 H14B 109.7 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.4 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.2 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.4 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 Li1 N1 141.7(2) . . ?
O1 Li1 C1 122.45(17) . . ?
N1 Li1 C1 71.91(11) . . ?
O1 Li1 Al1 148.40(18) . . ?
N1 Li1 Al1 44.86(7) . . ?
C1 Li1 Al1 89.05(10) . . ?
O1 Li1 C6 112.02(15) . . ?
N1 Li1 C6 95.99(13) . . ?
C1 Li1 C6 29.93(6) . . ?
Al1 Li1 C6 94.01(10) . . ?
O1 Li1 P1 153.56(18) . . ?
N1 Li1 P1 34.88(7) . . ?
C1 Li1 P1 38.85(6) . . ?
Al1 Li1 P1 55.55(6) . . ?
C6 Li1 P1 61.15(8) . . ?

_refine_diff_density_max         0.292
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_ld131202Al1
_database_code_depnum_ccdc_archive 'CCDC 2247154'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-03-07 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H69 Al Li N2 O2 P'
_chemical_formula_sum            'C38 H69 Al Li N2 O2 P'
_chemical_formula_weight         650.84

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'
O O 0.0106 0.0060 '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'
Li Li -0.0003 0.0001 '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'

_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                   12.8240(10)
_cell_length_b                   17.7230(18)
_cell_length_c                   19.1321(18)
_cell_angle_alpha                90
_cell_angle_beta                 109.123(8)
_cell_angle_gamma                90
_cell_volume                     4108.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    28594
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_absorpt_coefficient_mu    0.119
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.147
1 0 -1 0.076
0 1 0 0.132
0 -1 0 0.217
0 0 -1 0.126
0 0 1 0.150
0 -1 -1 0.158
0 -1 1 0.201
-1 0 0 0.170
1 0 0 0.115


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            28594
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.580
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             9084
_reflns_number_gt                6901
_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'

_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)+(0.0325P)²+5.2639P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9084
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1270
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.20233(4) 0.08151(3) 0.22792(2) 0.01772(11) Uani 1 1 d . . . . .
Al1 Al 0.32851(5) 0.19857(3) 0.22109(3) 0.01949(13) Uani 1 1 d . . . . .
N1 N 0.30338(12) 0.09769(8) 0.18939(8) 0.0183(3) Uani 1 1 d . . . . .
O1 O 0.72520(13) 0.27603(9) 0.42962(9) 0.0374(4) Uani 1 1 d . . . . .
C5 C 0.37285(14) 0.04103(10) 0.17705(10) 0.0192(4) Uani 1 1 d . . . . .
N2 N 0.21482(13) 0.17354(9) 0.25874(8) 0.0204(3) Uani 1 1 d . . . . .
C1 C 0.06952(15) 0.08065(11) 0.14720(10) 0.0217(4) Uani 1 1 d . . . . .
C29 C 0.30890(18) 0.27898(11) 0.14639(12) 0.0310(5) Uani 1 1 d . . . . .
H29A H 0.245922 0.267617 0.103991 0.037 Uiso 1 1 d R U . . .
H29B H 0.373602 0.281957 0.131792 0.037 Uiso 1 1 d R U . . .
H29C H 0.297632 0.326397 0.167102 0.037 Uiso 1 1 d R U . . .
C17 C 0.16688(15) 0.20314(11) 0.30969(10) 0.0231(4) Uani 1 1 d . . . . .
C22 C 0.18226(17) 0.16922(12) 0.37971(11) 0.0292(4) Uani 1 1 d . . . . .
C11 C 0.44272(17) -0.00015(12) 0.31415(11) 0.0284(4) Uani 1 1 d . . . . .
H11 H 0.403196 0.046100 0.318186 0.034 Uiso 1 1 d R U . . .
C10 C 0.38464(16) 0.03533(11) 0.10584(11) 0.0247(4) Uani 1 1 d . . . . .
C30 C 0.48038(16) 0.20852(11) 0.29477(11) 0.0273(4) Uani 1 1 d . . . . .
H30A H 0.491428 0.259301 0.313177 0.041 Uiso 1 1 calc R U . . .
H30B H 0.534103 0.196714 0.271339 0.041 Uiso 1 1 calc R U . . .
H30C H 0.488391 0.174298 0.335091 0.041 Uiso 1 1 calc R U . . .
C14 C 0.32629(18) 0.08988(12) 0.04408(11) 0.0294(4) Uani 1 1 d . . . . .
H14 H 0.272356 0.118269 0.059895 0.035 Uiso 1 1 d R U . . .
C6 C 0.43564(15) -0.00867(11) 0.23348(11) 0.0229(4) Uani 1 1 d . . . . .
C4 C 0.06617(18) 0.00420(12) 0.10948(12) 0.0326(5) Uani 1 1 d . . . . .
H4A H -0.002806 -0.001211 0.070207 0.039 Uiso 1 1 d R U . . .
H4B H 0.073564 -0.035421 0.145037 0.039 Uiso 1 1 d R U . . .
H4C H 0.125763 0.001219 0.089607 0.039 Uiso 1 1 d R U . . .
C18 C 0.10454(16) 0.27115(11) 0.29249(12) 0.0283(4) Uani 1 1 d . . . . .
C3 C -0.02309(17) 0.08484(13) 0.18105(12) 0.0333(5) Uani 1 1 d . . . . .
H3A H -0.021995 0.133377 0.203581 0.040 Uiso 1 1 d R U . . .
H3B H -0.012645 0.046147 0.217831 0.040 Uiso 1 1 d R U . . .
H3C H -0.092845 0.077617 0.142911 0.040 Uiso 1 1 d R U . . .
C7 C 0.50001(17) -0.06459(11) 0.21625(12) 0.0300(5) Uani 1 1 d . . . . .
H7 H 0.537889 -0.098572 0.252795 0.036 Uiso 1 1 d R U . . .
C23 C 0.08876(18) 0.31406(12) 0.22140(13) 0.0343(5) Uani 1 1 d . . . . .
H23 H 0.121488 0.283966 0.190940 0.041 Uiso 1 1 d R U . . .
O2 O 0.74953(15) 0.14135(12) 0.31314(11) 0.0585(5) Uani 1 1 d . . . . .
C9 C 0.45277(19) -0.02008(13) 0.09246(13) 0.0348(5) Uani 1 1 d . . . . .
H9 H 0.460484 -0.023113 0.045884 0.042 Uiso 1 1 d R U . . .
C2 C 0.05702(17) 0.14374(12) 0.09102(11) 0.0300(4) Uani 1 1 d . . . . .
H2A H 0.115971 0.140649 0.070569 0.036 Uiso 1 1 d R U . . .
H2B H 0.059691 0.191739 0.114809 0.036 Uiso 1 1 d R U . . .
H2C H -0.012449 0.138489 0.052129 0.036 Uiso 1 1 d R U . . .
C26 C 0.25763(18) 0.10178(13) 0.40725(11) 0.0339(5) Uani 1 1 d . . . . .
H26 H 0.274297 0.080692 0.364743 0.041 Uiso 1 1 d R U . . .
C16 C 0.4075(2) 0.14664(13) 0.03050(14) 0.0421(6) Uani 1 1 d . . . . .
H16A H 0.445471 0.172442 0.075827 0.051 Uiso 1 1 d R U . . .
H16B H 0.368131 0.182622 -0.006163 0.051 Uiso 1 1 d R U . . .
H16C H 0.460101 0.120412 0.013427 0.051 Uiso 1 1 d R U . . .
C20 C 0.0726(2) 0.26711(16) 0.41060(14) 0.0454(6) Uani 1 1 d . . . . .
H20 H 0.040930 0.287869 0.443541 0.055 Uiso 1 1 d R U . . .
C8 C 0.50918(19) -0.07097(13) 0.14653(13) 0.0371(5) Uani 1 1 d . . . . .
H8 H 0.552434 -0.108651 0.136093 0.044 Uiso 1 1 d R U . . .
C19 C 0.05903(18) 0.30127(14) 0.34340(14) 0.0385(5) Uani 1 1 d . . . . .
H19 H 0.018465 0.345716 0.331617 0.046 Uiso 1 1 d R U . . .
C21 C 0.13382(19) 0.20187(15) 0.42796(12) 0.0405(6) Uani 1 1 d . . . . .
H21 H 0.143303 0.178834 0.473304 0.049 Uiso 1 1 d R U . . .
C13 C 0.5637(2) 0.00918(14) 0.36432(14) 0.0435(6) Uani 1 1 d . . . . .
H13A H 0.602786 -0.037376 0.366122 0.052 Uiso 1 1 d R U . . .
H13B H 0.565676 0.022714 0.413321 0.052 Uiso 1 1 d R U . . .
H13C H 0.598026 0.048234 0.344692 0.052 Uiso 1 1 d R U . . .
C12 C 0.3899(2) -0.06524(13) 0.34253(12) 0.0374(5) Uani 1 1 d . . . . .
H12A H 0.312545 -0.067114 0.314836 0.045 Uiso 1 1 d R U . . .
H12B H 0.399555 -0.057524 0.393937 0.045 Uiso 1 1 d R U . . .
H12C H 0.424005 -0.111944 0.336586 0.045 Uiso 1 1 d R U . . .
C28 C 0.3667(2) 0.12745(17) 0.46332(15) 0.0520(7) Uani 1 1 d . . . . .
H28A H 0.399427 0.165760 0.441699 0.062 Uiso 1 1 d R U . . .
H28B H 0.415937 0.085140 0.477379 0.062 Uiso 1 1 d R U . . .
H28C H 0.353407 0.147440 0.506257 0.062 Uiso 1 1 d R U . . .
C32 C 0.7626(2) 0.33165(15) 0.32641(14) 0.0464(6) Uani 1 1 d . . . . .
H32A H 0.811306 0.291129 0.324667 0.056 Uiso 1 1 d R U . . .
H32B H 0.785756 0.377069 0.308437 0.056 Uiso 1 1 d R U . . .
H32C H 0.688716 0.319359 0.296027 0.056 Uiso 1 1 d R U . . .
C24 C -0.0335(2) 0.32607(17) 0.17692(16) 0.0535(7) Uani 1 1 d . . . . .
H24A H -0.070445 0.278149 0.167975 0.064 Uiso 1 1 d R U . . .
H24B H -0.039985 0.349709 0.130535 0.064 Uiso 1 1 d R U . . .
H24C H -0.066685 0.357719 0.204496 0.064 Uiso 1 1 d R U . . .
C31 C 0.7655(2) 0.34325(14) 0.40422(14) 0.0448(6) Uani 1 1 d . . . . .
H31A H 0.840544 0.353602 0.435534 0.054 Uiso 1 1 d R U . . .
H31B H 0.719944 0.386172 0.406734 0.054 Uiso 1 1 d R U . . .
C15 C 0.2638(2) 0.04909(15) -0.02778(13) 0.0447(6) Uani 1 1 d . . . . .
H15A H 0.315363 0.024594 -0.047025 0.054 Uiso 1 1 d R U . . .
H15B H 0.221053 0.084964 -0.063285 0.054 Uiso 1 1 d R U . . .
H15C H 0.215473 0.012104 -0.018185 0.054 Uiso 1 1 d R U . . .
C25 C 0.1496(3) 0.38991(14) 0.23728(18) 0.0569(8) Uani 1 1 d . . . . .
H25A H 0.117912 0.421001 0.266189 0.068 Uiso 1 1 d R U . . .
H25B H 0.142732 0.414812 0.191429 0.068 Uiso 1 1 d R U . . .
H25C H 0.226212 0.381392 0.264179 0.068 Uiso 1 1 d R U . . .
C35 C 0.8560(2) 0.11079(17) 0.34777(18) 0.0567(8) Uani 1 1 d . . . . .
H35A H 0.911233 0.142222 0.337550 0.068 Uiso 1 1 d R U . . .
H35B H 0.860183 0.060672 0.328460 0.068 Uiso 1 1 d R U . . .
C34 C 0.6735(3) 0.2127(2) 0.52335(17) 0.0690(9) Uani 1 1 d . . . . .
H34A H 0.603192 0.201353 0.487316 0.083 Uiso 1 1 d R U . . .
H34B H 0.664942 0.218893 0.571026 0.083 Uiso 1 1 d R U . . .
H34C H 0.723961 0.172143 0.525316 0.083 Uiso 1 1 d R U . . .
C33 C 0.7176(3) 0.28395(18) 0.50172(15) 0.0582(8) Uani 1 1 d . . . . .
H33A H 0.669221 0.325728 0.502739 0.070 Uiso 1 1 d R U . . .
H33B H 0.790050 0.294498 0.536789 0.070 Uiso 1 1 d R U . . .
C27 C 0.2048(3) 0.03938(18) 0.43847(19) 0.0652(9) Uani 1 1 d . . . . .
H27A H 0.189433 0.057809 0.481284 0.078 Uiso 1 1 d R U . . .
H27B H 0.254273 -0.002801 0.452214 0.078 Uiso 1 1 d R U . . .
H27C H 0.137183 0.023759 0.401804 0.078 Uiso 1 1 d R U . . .
C36 C 0.8769(3) 0.1062(2) 0.4280(2) 0.0778(11) Uani 1 1 d . . . . .
H36A H 0.882003 0.156420 0.447761 0.093 Uiso 1 1 d R U . . .
H36B H 0.944944 0.079950 0.451201 0.093 Uiso 1 1 d R U . . .
H36C H 0.817524 0.079840 0.437451 0.093 Uiso 1 1 d R U . . .
Li1 Li 0.6666(3) 0.2018(2) 0.3572(2) 0.0378(9) Uani 1 1 d . . . . .
C37 C 0.7322(4) 0.1602(3) 0.2312(3) 0.0505(7) Uani 0.593(4) 1 d . . P A 1
H37A H 0.680917 0.201827 0.214825 0.061 Uiso 0.593(4) 1 calc R U P A 1
H37B H 0.801710 0.174116 0.224879 0.061 Uiso 0.593(4) 1 calc R U P A 1
C38 C 0.6868(4) 0.0908(3) 0.1879(3) 0.0505(7) Uani 0.593(4) 1 d . . P A 1
H38A H 0.671388 0.100715 0.136200 0.076 Uiso 0.593(4) 1 calc R U P A 1
H38B H 0.620035 0.076287 0.196649 0.076 Uiso 0.593(4) 1 calc R U P A 1
H38C H 0.739882 0.050757 0.203114 0.076 Uiso 0.593(4) 1 calc R U P A 1
C37B C 0.7063(6) 0.1558(4) 0.1868(4) 0.0505(7) Uani 0.407(4) 1 d . . P A 2
H37C H 0.678960 0.134013 0.138281 0.076 Uiso 0.407(4) 1 calc R U P A 2
H37D H 0.782204 0.170008 0.197382 0.076 Uiso 0.407(4) 1 calc R U P A 2
H37E H 0.663520 0.199665 0.188926 0.076 Uiso 0.407(4) 1 calc R U P A 2
C38B C 0.6976(6) 0.0999(4) 0.2423(4) 0.0505(7) Uani 0.407(4) 1 d . . P A 2
H38D H 0.737843 0.054018 0.240171 0.061 Uiso 0.407(4) 1 calc R U P A 2
H38E H 0.621279 0.087365 0.235400 0.061 Uiso 0.407(4) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.7120(15) . ?
P1 N2 1.7240(16) . ?
P1 C1 1.8875(19) . ?
P1 Al1 2.6605(8) . ?
Al1 N2 1.8787(16) . ?
Al1 N1 1.8816(16) . ?
Al1 C29 1.975(2) . ?
Al1 C30 2.003(2) . ?
N1 C5 1.413(2) . ?
O1 C33 1.421(3) . ?
O1 C31 1.445(3) . ?
O1 Li1 1.880(4) . ?
C5 C6 1.421(3) . ?
C5 C10 1.423(3) . ?
N2 C17 1.413(2) . ?
C1 C2 1.523(3) . ?
C1 C4 1.529(3) . ?
C1 C3 1.529(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9597 . ?
C29 H29C 0.9601 . ?
C17 C22 1.422(3) . ?
C17 C18 1.424(3) . ?
C22 C21 1.396(3) . ?
C22 C26 1.519(3) . ?
C11 C6 1.524(3) . ?
C11 C12 1.525(3) . ?
C11 C13 1.543(3) . ?
C11 H11 0.9800 . ?
C10 C9 1.393(3) . ?
C10 C14 1.521(3) . ?
C30 Li1 2.296(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C14 C15 1.528(3) . ?
C14 C16 1.530(3) . ?
C14 H14 0.9799 . ?
C6 C7 1.397(3) . ?
C4 H4A 0.9595 . ?
C4 H4B 0.9605 . ?
C4 H4C 0.9600 . ?
C18 C19 1.395(3) . ?
C18 C23 1.513(3) . ?
C3 H3A 0.9603 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9599 . ?
C7 C8 1.381(3) . ?
C7 H7 0.9301 . ?
C23 C25 1.534(3) . ?
C23 C24 1.534(3) . ?
C23 H23 0.9800 . ?
O2 C35 1.416(3) . ?
O2 C38B 1.494(7) . ?
O2 C37 1.546(6) . ?
O2 Li1 1.891(4) . ?
C9 C8 1.384(3) . ?
C9 H9 0.9298 . ?
C2 H2A 0.9599 . ?
C2 H2B 0.9601 . ?
C2 H2C 0.9600 . ?
C26 C27 1.518(4) . ?
C26 C28 1.527(3) . ?
C26 H26 0.9802 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9601 . ?
C20 C21 1.376(4) . ?
C20 C19 1.380(4) . ?
C20 H20 0.9300 . ?
C8 H8 0.9306 . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9601 . ?
C12 H12C 0.9601 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C32 C31 1.491(4) . ?
C32 Li1 2.763(5) . ?
C32 H32A 0.9599 . ?
C32 H32B 0.9601 . ?
C32 H32C 0.9598 . ?
C24 H24A 0.9601 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9597 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9699 . ?
C15 H15A 0.9599 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C25 H25A 0.9603 . ?
C25 H25B 0.9598 . ?
C25 H25C 0.9599 . ?
C35 C36 1.472(5) . ?
C35 H35A 0.9699 . ?
C35 H35B 0.9702 . ?
C34 C33 1.496(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9601 . ?
C34 H34C 0.9599 . ?
C33 H33A 0.9699 . ?
C33 H33B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9601 . ?
C27 H27C 0.9600 . ?
C36 H36A 0.9601 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.489(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C37B C38B 1.483(11) . ?
C37B H37C 0.9600 . ?
C37B H37D 0.9600 . ?
C37B H37E 0.9600 . ?
C38B H38D 0.9700 . ?
C38B H38E 0.9700 . ?

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 89.44(7) . . ?
N1 P1 C1 104.86(8) . . ?
N2 P1 C1 104.20(8) . . ?
N1 P1 Al1 44.76(5) . . ?
N2 P1 Al1 44.69(5) . . ?
C1 P1 Al1 111.49(6) . . ?
N2 Al1 N1 80.03(7) . . ?
N2 Al1 C29 121.13(9) . . ?
N1 Al1 C29 118.98(8) . . ?
N2 Al1 C30 116.66(8) . . ?
N1 Al1 C30 109.56(8) . . ?
C29 Al1 C30 108.04(9) . . ?
N2 Al1 P1 40.20(5) . . ?
N1 Al1 P1 39.84(5) . . ?
C29 Al1 P1 131.52(7) . . ?
C30 Al1 P1 120.06(6) . . ?
C5 N1 P1 124.10(12) . . ?
C5 N1 Al1 132.73(12) . . ?
P1 N1 Al1 95.41(7) . . ?
C33 O1 C31 113.0(2) . . ?
C33 O1 Li1 130.3(2) . . ?
C31 O1 Li1 115.47(19) . . ?
N1 C5 C6 123.03(16) . . ?
N1 C5 C10 118.77(16) . . ?
C6 C5 C10 118.15(16) . . ?
C17 N2 P1 125.07(13) . . ?
C17 N2 Al1 138.13(13) . . ?
P1 N2 Al1 95.11(7) . . ?
C2 C1 C4 109.72(17) . . ?
C2 C1 C3 110.28(17) . . ?
C4 C1 C3 109.70(17) . . ?
C2 C1 P1 115.46(13) . . ?
C4 C1 P1 105.75(13) . . ?
C3 C1 P1 105.71(13) . . ?
Al1 C29 H29A 109.4 . . ?
Al1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Al1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C17 C22 122.39(18) . . ?
N2 C17 C18 119.54(18) . . ?
C22 C17 C18 118.02(18) . . ?
C21 C22 C17 119.6(2) . . ?
C21 C22 C26 117.9(2) . . ?
C17 C22 C26 122.39(18) . . ?
C6 C11 C12 113.56(17) . . ?
C6 C11 C13 110.78(18) . . ?
C12 C11 C13 109.45(18) . . ?
C6 C11 H11 107.6 . . ?
C12 C11 H11 107.7 . . ?
C13 C11 H11 107.6 . . ?
C9 C10 C5 119.74(18) . . ?
C9 C10 C14 118.96(18) . . ?
C5 C10 C14 121.29(17) . . ?
Al1 C30 Li1 165.24(15) . . ?
Al1 C30 H30A 109.5 . . ?
Li1 C30 H30A 81.6 . . ?
Al1 C30 H30B 109.5 . . ?
Li1 C30 H30B 56.5 . . ?
H30A C30 H30B 109.5 . . ?
Al1 C30 H30C 109.5 . . ?
Li1 C30 H30C 74.3 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C10 C14 C15 112.22(18) . . ?
C10 C14 C16 111.15(18) . . ?
C15 C14 C16 110.13(18) . . ?
C10 C14 H14 107.7 . . ?
C15 C14 H14 107.8 . . ?
C16 C14 H14 107.7 . . ?
C7 C6 C5 119.48(18) . . ?
C7 C6 C11 117.77(17) . . ?
C5 C6 C11 122.61(17) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.4 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.4 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 C23 118.2(2) . . ?
C17 C18 C23 122.20(18) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.4 . . ?
C1 C3 H3C 109.3 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C8 C7 C6 122.00(19) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C18 C23 C25 110.7(2) . . ?
C18 C23 C24 112.3(2) . . ?
C25 C23 C24 110.5(2) . . ?
C18 C23 H23 107.7 . . ?
C25 C23 H23 107.8 . . ?
C24 C23 H23 107.7 . . ?
C35 O2 C38B 108.1(3) . . ?
C35 O2 C37 110.7(3) . . ?
C35 O2 Li1 127.2(2) . . ?
C38B O2 Li1 122.3(3) . . ?
C37 O2 Li1 114.5(3) . . ?
C8 C9 C10 121.9(2) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.1 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.4 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C27 C26 C22 113.2(2) . . ?
C27 C26 C28 111.4(2) . . ?
C22 C26 C28 110.0(2) . . ?
C27 C26 H26 107.2 . . ?
C22 C26 H26 107.4 . . ?
C28 C26 H26 107.3 . . ?
C14 C16 H16A 109.4 . . ?
C14 C16 H16B 109.6 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.4 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 C20 C19 118.8(2) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.5 . . ?
C7 C8 C9 118.63(19) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.6 . . ?
C20 C19 C18 121.9(2) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 118.9 . . ?
C20 C21 C22 122.1(2) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 119.0 . . ?
C11 C13 H13A 109.7 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.3 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.7 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C26 C28 H28A 109.7 . . ?
C26 C28 H28B 109.3 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.4 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C32 Li1 76.67(16) . . ?
C31 C32 H32A 109.5 . . ?
Li1 C32 H32A 74.0 . . ?
C31 C32 H32B 109.4 . . ?
Li1 C32 H32B 170.7 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
Li1 C32 H32C 61.3 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.4 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C31 C32 109.1(2) . . ?
O1 C31 H31A 109.9 . . ?
C32 C31 H31A 109.8 . . ?
O1 C31 H31B 110.0 . . ?
C32 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.4 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C35 C36 109.1(2) . . ?
O2 C35 H35A 110.0 . . ?
C36 C35 H35A 110.3 . . ?
O2 C35 H35B 109.7 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.3 . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.4 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 C33 C34 109.7(2) . . ?
O1 C33 H33A 110.0 . . ?
C34 C33 H33A 109.7 . . ?
O1 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.2 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.6 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C35 C36 H36A 109.0 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.8 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 Li1 O2 125.3(2) . . ?
O1 Li1 C30 116.3(2) . . ?
O2 Li1 C30 116.0(2) . . ?
O1 Li1 C32 58.36(13) . . ?
O2 Li1 C32 91.25(18) . . ?
C30 Li1 C32 107.79(17) . . ?
C38 C37 O2 106.6(4) . . ?
C38 C37 H37A 110.4 . . ?
O2 C37 H37A 110.4 . . ?
C38 C37 H37B 110.4 . . ?
O2 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C38B C37B H37C 109.5 . . ?
C38B C37B H37D 109.5 . . ?
H37C C37B H37D 109.5 . . ?
C38B C37B H37E 109.5 . . ?
H37C C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C37B C38B O2 101.8(5) . . ?
C37B C38B H38D 111.4 . . ?
O2 C38B H38D 111.4 . . ?
C37B C38B H38E 111.4 . . ?
O2 C38B H38E 111.4 . . ?
H38D C38B H38E 109.3 . . ?

_refine_diff_density_max         0.334
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_ld140113K1
_database_code_depnum_ccdc_archive 'CCDC 2247152'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-03-07 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H29 Al K N2 P'
_chemical_formula_sum            'C16 H29 Al K N2 P'
_chemical_formula_weight         346.46

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           110
_space_group_name_H-M_alt        'I 41 c d'
_space_group_name_Hall           'I 4bw -2c'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x+1/2, z+1/4'
'y, -x+1/2, z+1/4'
'-x, y, z+1/2'
'x, -y, z+1/2'
'y+1/2, x, z+1/4'
'-y+1/2, -x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'y+1/2, -x+1, z+3/4'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'
'y+1, x+1/2, z+3/4'
'-y+1, -x+1/2, z+3/4'

_cell_length_a                   24.3190(3)
_cell_length_b                   24.3190(3)
_cell_length_c                   14.0521(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8310.6(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    11764
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.47
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_F_000             2976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_absorpt_coefficient_mu    0.372

# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.236
-1 0 0 0.211
0 -1 0 0.170
0 1 0 0.293
0 0 1 0.254
0 0 -1 0.226
1 0 1 0.282
1 1 0 0.321


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            11764
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.132
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_point_group_measured_fraction_full 0.932
_reflns_number_total             4146
_reflns_number_gt                3707
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_max     0.782
_reflns_Friedel_fraction_full    0.884

_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0540P)²+14.1943P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0002(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1522 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.02(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4146
_refine_ls_number_parameters     215
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.1160
_refine_ls_wR_factor_gt          0.0955
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.002
_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
K1 K 0.21919(4) 0.09996(4) 0.10653(6) 0.0308(2) Uani 1 1 d . . . . .
P1 P 0.11096(4) 0.18654(4) 0.14586(7) 0.0261(2) Uani 1 1 d . . . . .
Al1 Al 0.01497(5) 0.23554(6) 0.16021(9) 0.0311(3) Uani 1 1 d . . . . .
N1 N 0.09174(13) 0.25390(14) 0.1556(2) 0.0247(6) Uani 1 1 d . . . . .
C1 C 0.14076(16) 0.17376(16) 0.2673(3) 0.0266(8) Uani 1 1 d . . . . .
N2 N 0.04555(13) 0.16493(16) 0.1555(3) 0.0335(8) Uani 1 1 d . . . . .
C2 C 0.19505(17) 0.18853(17) 0.2856(3) 0.0288(8) Uani 1 1 d . . . . .
H2 H 0.215963 0.203905 0.236959 0.035 Uiso 1 1 d R U . . .
C3 C 0.21885(18) 0.18110(17) 0.3754(3) 0.0318(9) Uani 1 1 d . . . . .
H3 H 0.255169 0.191307 0.386138 0.038 Uiso 1 1 d R U . . .
C6 C 0.11059(18) 0.15029(19) 0.3418(3) 0.0367(10) Uani 1 1 d . . . . .
H6 H 0.074181 0.140171 0.331729 0.044 Uiso 1 1 d R U . . .
C4 C 0.1880(2) 0.1582(2) 0.4477(3) 0.0381(10) Uani 1 1 d . . . . .
H4 H 0.203093 0.153440 0.507920 0.046 Uiso 1 1 d R U . . .
C7 C 0.11829(19) 0.29691(18) 0.0967(3) 0.0326(9) Uani 1 1 d . . . . .
C5 C 0.1339(2) 0.1424(2) 0.4299(3) 0.0412(11) Uani 1 1 d . . . . .
H5 H 0.113325 0.126048 0.477979 0.049 Uiso 1 1 d R U . . .
C8 C 0.1084(2) 0.2881(2) -0.0103(3) 0.0394(11) Uani 1 1 d . . . . .
H8A H 0.122880 0.252890 -0.028714 0.047 Uiso 1 1 d R U . . .
H8B H 0.126630 0.316490 -0.045683 0.047 Uiso 1 1 d R U . . .
H8C H 0.069690 0.289178 -0.023344 0.047 Uiso 1 1 d R U . . .
H21 H -0.063(4) 0.243(4) 0.277(7) 0.11(3) Uiso 1 1 d . . . . .
H20 H -0.016(2) 0.297(3) 0.294(5) 0.053(17) Uiso 1 1 d . . . . .
H19 H -0.008(3) 0.233(3) 0.344(6) 0.08(2) Uiso 1 1 d . . . . .
H18 H -0.036(3) 0.295(4) 0.048(6) 0.08(3) Uiso 1 1 d . . . . .
H17 H -0.070(3) 0.239(3) 0.056(6) 0.08(2) Uiso 1 1 d . . . . .
C15 C -0.0210(2) 0.2548(3) 0.2823(4) 0.0491(14) Uani 1 1 d . . . . .
C16 C -0.0337(2) 0.2577(3) 0.0533(4) 0.0451(13) Uani 1 1 d . . . . .
H16 H -0.018(2) 0.250(3) -0.006(5) 0.050(16) Uiso 1 1 d . . . . .
C11 C 0.0243(2) 0.1115(2) 0.1238(5) 0.0561(17) Uani 1 1 d . . . . .
C10 C 0.1804(2) 0.2981(2) 0.1137(4) 0.0487(13) Uani 1 1 d . . . . .
H10A H 0.187297 0.306185 0.179510 0.058 Uiso 1 1 d R U . . .
H10B H 0.196898 0.326005 0.074659 0.058 Uiso 1 1 d R U . . .
H10C H 0.195958 0.262986 0.098080 0.058 Uiso 1 1 d R U . . .
C9 C 0.0930(3) 0.3516(2) 0.1254(4) 0.0600(17) Uani 1 1 d . . . . .
H9A H 0.053850 0.350052 0.116811 0.072 Uiso 1 1 d R U . . .
H9B H 0.107972 0.380383 0.086482 0.072 Uiso 1 1 d R U . . .
H9C H 0.101130 0.358983 0.191051 0.072 Uiso 1 1 d R U . . .
C12 C 0.0135(3) 0.1127(3) 0.0167(5) 0.077(2) Uani 1 1 d . . . . .
H12A H -0.010846 0.142704 0.002684 0.092 Uiso 1 1 d R U . . .
H12B H -0.002996 0.078804 -0.003227 0.092 Uiso 1 1 d R U . . .
H12C H 0.047635 0.117965 -0.016527 0.092 Uiso 1 1 d R U . . .
C13 C 0.0649(3) 0.0652(2) 0.1452(6) 0.074(2) Uani 1 1 d . . . . .
H13X H 0.100036 0.073968 0.118027 0.089 Uiso 1 1 d R U . . .
H13B H 0.051546 0.031488 0.118286 0.089 Uiso 1 1 d R U . . .
H13C H 0.068565 0.061168 0.212846 0.089 Uiso 1 1 d R U . . .
C14 C -0.0307(3) 0.1028(3) 0.1756(7) 0.093(3) Uani 1 1 d . . . . .
H14A H -0.023578 0.095871 0.241692 0.111 Uiso 1 1 d R U . . .
H14B H -0.049798 0.072001 0.148513 0.111 Uiso 1 1 d R U . . .
H14C H -0.052817 0.135260 0.169312 0.111 Uiso 1 1 d 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
K1 N1 2.905(3) 11_544 ?
K1 C1 3.055(4) 11_544 ?
K1 C15 3.185(6) 11_544 ?
K1 C6 3.191(5) 11_544 ?
K1 C16 3.249(5) 8 ?
K1 C2 3.363(4) . ?
K1 C2 3.373(4) 11_544 ?
K1 P1 3.4155(13) . ?
K1 C1 3.459(4) . ?
K1 Al1 3.6186(15) 11_544 ?
K1 P1 3.7538(13) 11_544 ?
K1 H13X 2.9702 . ?
P1 N2 1.681(3) . ?
P1 N1 1.709(3) . ?
P1 C1 1.880(4) . ?
P1 Al1 2.6287(16) . ?
Al1 N2 1.872(4) . ?
Al1 N1 1.921(3) . ?
Al1 C15 1.981(5) . ?
Al1 C16 1.987(5) . ?
N1 C7 1.482(5) . ?
C1 C2 1.392(6) . ?
C1 C6 1.400(6) . ?
N2 C11 1.468(6) . ?
C2 C3 1.400(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(7) . ?
C3 H3 0.9299 . ?
C6 C5 1.374(7) . ?
C6 H6 0.9299 . ?
C4 C5 1.392(7) . ?
C4 H4 0.9300 . ?
C7 C9 1.521(7) . ?
C7 C10 1.530(7) . ?
C7 C8 1.538(6) . ?
C5 H5 0.9299 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9599 . ?
C8 H8C 0.9599 . ?
C15 H21 1.06(10) . ?
C15 H20 1.04(6) . ?
C15 H19 1.07(8) . ?
C16 H18 0.92(8) . ?
C16 H17 0.98(8) . ?
C16 H16 0.94(7) . ?
C11 C13 1.525(9) . ?
C11 C12 1.528(10) . ?
C11 C14 1.537(8) . ?
C10 H10A 0.9599 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9599 . ?
C9 H9A 0.9601 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9601 . ?
C13 H13X 0.9602 . ?
C13 H13B 0.9601 . ?
C13 H13C 0.9599 . ?
C14 H14A 0.9601 . ?
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 K1 C1 55.36(10) 11_544 11_544 ?
N1 K1 C15 64.74(11) 11_544 11_544 ?
C1 K1 C15 89.78(14) 11_544 11_544 ?
N1 K1 C6 73.66(11) 11_544 11_544 ?
C1 K1 C6 25.79(11) 11_544 11_544 ?
C15 K1 C6 81.72(15) 11_544 11_544 ?
N1 K1 C16 138.95(12) 11_544 8 ?
C1 K1 C16 111.28(16) 11_544 8 ?
C15 K1 C16 77.68(14) 11_544 8 ?
C6 K1 C16 85.60(16) 11_544 8 ?
N1 K1 C2 144.12(10) 11_544 . ?
C1 K1 C2 104.34(11) 11_544 . ?
C15 K1 C2 150.60(12) 11_544 . ?
C6 K1 C2 99.79(12) 11_544 . ?
C16 K1 C2 73.21(12) 8 . ?
N1 K1 C2 67.04(10) 11_544 11_544 ?
C1 K1 C2 24.37(10) 11_544 11_544 ?
C15 K1 C2 113.84(14) 11_544 11_544 ?
C6 K1 C2 42.58(11) 11_544 11_544 ?
C16 K1 C2 118.46(15) 8 11_544 ?
C2 K1 C2 84.16(12) . 11_544 ?
N1 K1 P1 111.91(7) 11_544 . ?
C1 K1 P1 121.53(8) 11_544 . ?
C15 K1 P1 140.85(14) 11_544 . ?
C6 K1 P1 136.63(9) 11_544 . ?
C16 K1 P1 107.52(12) 8 . ?
C2 K1 P1 49.44(7) . . ?
C2 K1 P1 97.93(8) 11_544 . ?
N1 K1 C1 142.63(10) 11_544 . ?
C1 K1 C1 124.71(13) 11_544 . ?
C15 K1 C1 143.40(13) 11_544 . ?
C6 K1 C1 123.28(11) 11_544 . ?
C16 K1 C1 78.27(13) 8 . ?
C2 K1 C1 23.50(10) . . ?
C2 K1 C1 101.79(10) 11_544 . ?
P1 K1 C1 31.74(7) . . ?
N1 K1 Al1 31.93(7) 11_544 11_544 ?
C1 K1 Al1 67.26(8) 11_544 11_544 ?
C15 K1 Al1 33.09(9) 11_544 11_544 ?
C6 K1 Al1 72.20(9) 11_544 11_544 ?
C16 K1 Al1 108.24(10) 8 11_544 ?
C2 K1 Al1 171.53(8) . 11_544 ?
C2 K1 Al1 87.92(8) 11_544 11_544 ?
P1 K1 Al1 135.23(4) . 11_544 ?
C1 K1 Al1 164.18(8) . 11_544 ?
N1 K1 P1 25.96(7) 11_544 11_544 ?
C1 K1 P1 29.87(8) 11_544 11_544 ?
C15 K1 P1 71.70(10) 11_544 11_544 ?
C6 K1 P1 48.38(9) 11_544 11_544 ?
C16 K1 P1 126.94(13) 8 11_544 ?
C2 K1 P1 130.60(8) . 11_544 ?
C2 K1 P1 46.50(8) 11_544 11_544 ?
P1 K1 P1 123.66(4) . 11_544 ?
C1 K1 P1 144.58(7) . 11_544 ?
Al1 K1 P1 41.73(3) 11_544 11_544 ?
N1 K1 H13X 105.0 11_544 . ?
C1 K1 H13X 157.3 11_544 . ?
C15 K1 H13X 90.9 11_544 . ?
C6 K1 H13X 172.3 11_544 . ?
C16 K1 H13X 91.0 8 . ?
C2 K1 H13X 85.7 . . ?
C2 K1 H13X 144.2 11_544 . ?
P1 K1 H13X 51.0 . . ?
C1 K1 H13X 62.4 . . ?
Al1 K1 H13X 102.5 11_544 . ?
P1 K1 H13X 130.8 11_544 . ?
N2 P1 N1 91.97(17) . . ?
N2 P1 C1 103.89(19) . . ?
N1 P1 C1 101.01(17) . . ?
N2 P1 Al1 45.18(14) . . ?
N1 P1 Al1 46.88(11) . . ?
C1 P1 Al1 110.34(13) . . ?
N2 P1 K1 123.34(14) . . ?
N1 P1 K1 144.54(12) . . ?
C1 P1 K1 75.40(12) . . ?
Al1 P1 K1 167.47(5) . . ?
N2 P1 K1 93.44(14) . 4 ?
N1 P1 K1 48.07(12) . 4 ?
C1 P1 K1 54.02(12) . 4 ?
Al1 P1 K1 66.38(4) . 4 ?
K1 P1 K1 123.99(4) . 4 ?
N2 Al1 N1 79.98(14) . . ?
N2 Al1 C15 115.0(2) . . ?
N1 Al1 C15 113.8(2) . . ?
N2 Al1 C16 117.3(2) . . ?
N1 Al1 C16 119.4(2) . . ?
C15 Al1 C16 109.1(2) . . ?
N2 Al1 P1 39.54(10) . . ?
N1 Al1 P1 40.51(10) . . ?
C15 Al1 P1 124.45(17) . . ?
C16 Al1 P1 126.45(17) . . ?
N2 Al1 K1 94.54(12) . 4 ?
N1 Al1 K1 53.11(11) . 4 ?
C15 Al1 K1 61.34(17) . 4 ?
C16 Al1 K1 146.5(2) . 4 ?
P1 Al1 K1 71.89(4) . 4 ?
C7 N1 P1 120.8(3) . . ?
C7 N1 Al1 127.3(3) . . ?
P1 N1 Al1 92.61(16) . . ?
C7 N1 K1 110.7(2) . 4 ?
P1 N1 K1 105.97(15) . 4 ?
Al1 N1 K1 94.97(13) . 4 ?
C2 C1 C6 117.7(4) . . ?
C2 C1 P1 119.3(3) . . ?
C6 C1 P1 123.0(3) . . ?
C2 C1 K1 90.7(2) . 4 ?
C6 C1 K1 82.6(3) . 4 ?
P1 C1 K1 96.11(15) . 4 ?
C2 C1 K1 74.4(2) . . ?
C6 C1 K1 124.5(3) . . ?
P1 C1 K1 72.86(12) . . ?
K1 C1 K1 152.78(14) 4 . ?
C11 N2 P1 125.8(3) . . ?
C11 N2 Al1 133.1(3) . . ?
P1 N2 Al1 95.28(18) . . ?
C1 C2 C3 121.6(4) . . ?
C1 C2 K1 82.1(2) . . ?
C3 C2 K1 121.3(3) . . ?
C1 C2 K1 64.9(2) . 4 ?
C3 C2 K1 95.9(3) . 4 ?
K1 C2 K1 140.07(14) . 4 ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
K1 C2 H2 67.2 . . ?
K1 C2 H2 108.9 4 . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C6 C1 120.9(4) . . ?
C5 C6 K1 96.6(3) . 4 ?
C1 C6 K1 71.7(2) . 4 ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
K1 C6 H6 101.3 4 . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.2 . . ?
N1 C7 C9 107.0(4) . . ?
N1 C7 C10 110.9(3) . . ?
C9 C7 C10 110.0(5) . . ?
N1 C7 C8 112.3(4) . . ?
C9 C7 C8 108.6(4) . . ?
C10 C7 C8 108.0(4) . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.7 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.6 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Al1 C15 K1 85.57(18) . 4 ?
Al1 C15 H21 108(5) . . ?
K1 C15 H21 164(5) 4 . ?
Al1 C15 H20 109(4) . . ?
K1 C15 H20 69(3) 4 . ?
H21 C15 H20 112(6) . . ?
Al1 C15 H19 116(4) . . ?
K1 C15 H19 63(4) 4 . ?
H21 C15 H19 102(6) . . ?
H20 C15 H19 109(5) . . ?
Al1 C16 K1 170.3(3) . 16_454 ?
Al1 C16 H18 111(5) . . ?
K1 C16 H18 75(5) 16_454 . ?
Al1 C16 H17 112(5) . . ?
K1 C16 H17 71(5) 16_454 . ?
H18 C16 H17 114(6) . . ?
Al1 C16 H16 111(4) . . ?
K1 C16 H16 59(4) 16_454 . ?
H18 C16 H16 100(6) . . ?
H17 C16 H16 108(6) . . ?
N2 C11 C13 111.5(4) . . ?
N2 C11 C12 109.9(5) . . ?
C13 C11 C12 108.7(5) . . ?
N2 C11 C14 106.5(5) . . ?
C13 C11 C14 111.6(6) . . ?
C12 C11 C14 108.6(6) . . ?
C7 C10 H10A 109.1 . . ?
C7 C10 H10B 109.7 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.6 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.4 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13X 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13X C13 H13B 109.5 . . ?
C11 C13 H13C 109.4 . . ?
H13X C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.0 . . ?
C11 C14 H14B 110.0 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.4 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_refine_diff_density_max         0.276
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_ld150216Al1
_database_code_depnum_ccdc_archive 'CCDC 2247150'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H35 Al Cl N2 P Si'
_chemical_formula_sum            'C18 H35 Al Cl N2 P Si'
_chemical_formula_weight         400.97

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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                   18.4470(11)
_cell_length_b                   12.0000(17)
_cell_length_c                   27.7450(8)
_cell_angle_alpha                90
_cell_angle_beta                 131.264(7)
_cell_angle_gamma                90
_cell_volume                     4616.6(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    80116
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.328
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.198
0 1 -1 0.279
0 1 1 0.133
0 -1 -1 0.124
1 0 0 0.140
-1 0 0 0.104
1 0 -1 0.192
1 0 1 0.193
-1 0 1 0.152
1 -1 -1 0.127
-1 1 1 0.114


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;


_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            80243
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.958
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10545
_reflns_number_gt                8587
_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0345P)²+3.8164P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10545
_refine_ls_number_parameters     442
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.125
_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 0.72990(3) 0.19866(3) 0.63557(2) 0.01635(9) Uani 1 1 d . . . . .
P2 P 0.77958(3) -0.20404(3) 0.38085(2) 0.01717(9) Uani 1 1 d . . . . .
Al2 Al 0.71637(4) -0.37913(4) 0.39897(3) 0.02015(11) Uani 1 1 d . . . . .
Al1 Al 0.76955(4) 0.37042(4) 0.59942(2) 0.01876(11) Uani 1 1 d . . . . .
Si2 Si 0.87270(4) -0.21082(4) 0.35345(3) 0.02629(12) Uani 1 1 d . . . . .
Cl2 Cl 0.79972(5) -0.13131(5) 0.26646(3) 0.04629(15) Uani 1 1 d . . . . .
Cl1 Cl 0.76893(16) 0.13979(19) 0.77619(9) 0.0391(3) Uani 0.6873(14) 1 d D . P A
1
C15 C 0.7535(8) 0.1520(9) 0.7673(4) 0.0391(3) Uani 0.6873(14) 1 d D . P A 1
H15A H 0.727366 0.161393 0.787675 0.059 Uiso 0.6873(14) 1 calc R U P A 1
H15B H 0.813715 0.191078 0.791402 0.059 Uiso 0.6873(14) 1 calc R U P A 1
H15C H 0.763765 0.074212 0.765691 0.059 Uiso 0.6873(14) 1 calc R U P A 1
C15' C 0.5567(19) 0.129(3) 0.6468(19) 0.0603(9) Uani 0.3127(14) 1 d D . P A 2
H15D H 0.544336 0.126052 0.675429 0.091 Uiso 0.3127(14) 1 calc R U P A 2
H15E H 0.564609 0.054672 0.638093 0.091 Uiso 0.3127(14) 1 calc R U P A 2
H15F H 0.503357 0.164126 0.607440 0.091 Uiso 0.3127(14) 1 calc R U P A 2
Cl1' Cl 0.5489(5) 0.1243(8) 0.6392(5) 0.0603(9) Uani 0.3127(14) 1 d D . P A 2
Si1 Si 0.66695(4) 0.20931(4) 0.68405(3) 0.02871(12) Uani 1 1 d D . . . .
N2 N 0.66722(10) 0.26909(11) 0.56910(7) 0.0189(3) Uani 1 1 d . . . . .
N4 N 0.68028(10) -0.27488(12) 0.33382(7) 0.0201(3) Uani 1 1 d . . . . .
N3 N 0.82449(10) -0.28009(11) 0.44336(7) 0.0192(3) Uani 1 1 d . . . . .
N1 N 0.82692(10) 0.27142(12) 0.67040(6) 0.0183(3) Uani 1 1 d . . . . .
C1 C 0.74371(12) 0.05408(14) 0.62454(8) 0.0197(3) Uani 1 1 d . . . . .
C101 C 0.76026(12) -0.06142(14) 0.39105(8) 0.0203(3) Uani 1 1 d . . . . .
C6 C 0.73119(12) -0.03504(15) 0.65049(9) 0.0239(4) Uani 1 1 d . . . . .
H6 H 0.716552 -0.021774 0.676274 0.029 Uiso 1 1 d R U . . .
C115 C 0.88185(15) -0.36059(16) 0.34268(11) 0.0319(4) Uani 1 1 d . . . . .
115A H 0.904871 -0.369073 0.320360 0.038 Uiso 1 1 d R U . . .
115B H 0.819491 -0.394683 0.318250 0.038 Uiso 1 1 d R U . . .
115C H 0.925990 -0.395853 0.383902 0.038 Uiso 1 1 d R U . . .
C107 C 0.91713(13) -0.27683(15) 0.51003(8) 0.0261(4) Uani 1 1 d . . . . .
C2 C 0.76753(14) 0.03250(16) 0.58727(9) 0.0271(4) Uani 1 1 d . . . . .
H2 H 0.778224 0.091383 0.570835 0.032 Uiso 1 1 d R U . . .
C18 C 0.75247(14) 0.52421(15) 0.61429(10) 0.0313(4) Uani 1 1 d . . . . .
H18A H 0.719207 0.524037 0.630046 0.038 Uiso 1 1 d R U . . .
H18B H 0.715407 0.565167 0.574796 0.038 Uiso 1 1 d R U . . .
H18C H 0.814447 0.558727 0.645326 0.038 Uiso 1 1 d R U . . .
C5 C 0.74062(13) -0.14373(15) 0.63822(9) 0.0280(4) Uani 1 1 d . . . . .
H5 H 0.732375 -0.203094 0.655759 0.034 Uiso 1 1 d R U . . .
C17 C 0.81900(16) 0.35834(18) 0.55485(10) 0.0347(5) Uani 1 1 d . . . . .
H17A H 0.880623 0.394439 0.579672 0.042 Uiso 1 1 d R U . . .
H17B H 0.774563 0.393409 0.513602 0.042 Uiso 1 1 d R U . . .
H17C H 0.825753 0.281109 0.549432 0.042 Uiso 1 1 d R U . . .
C4 C 0.76202(14) -0.16404(16) 0.60006(10) 0.0309(4) Uani 1 1 d . . . . .
H4 H 0.767256 -0.236926 0.591271 0.037 Uiso 1 1 d R U . . .
C117 C 0.74060(16) -0.53180(16) 0.38747(10) 0.0329(4) Uani 1 1 d . . . . .
117A H 0.778252 -0.530052 0.374951 0.040 Uiso 1 1 d R U . . .
117B H 0.680252 -0.568282 0.354801 0.040 Uiso 1 1 d R U . . .
117C H 0.775112 -0.571872 0.427081 0.040 Uiso 1 1 d R U . . .
C16 C 0.65465(17) 0.35880(17) 0.69257(12) 0.0381(5) Uani 1 1 d . . . . .
H16A H 0.606522 0.391225 0.650925 0.046 Uiso 1 1 d R U . . .
H16B H 0.715291 0.395435 0.713925 0.046 Uiso 1 1 d R U . . .
H16C H 0.635763 0.367545 0.717355 0.046 Uiso 1 1 d R U . . .
C106 C 0.79171(14) 0.03098(15) 0.37928(10) 0.0284(4) Uani 1 1 d . . . . .
H106 H 0.823775 0.021557 0.364169 0.034 Uiso 1 1 d R U . . .
C11 C 0.56588(12) 0.26028(16) 0.50902(9) 0.0273(4) Uani 1 1 d . . . . .
C102 C 0.71073(14) -0.04552(15) 0.41241(9) 0.0270(4) Uani 1 1 d . . . . .
H102 H 0.688371 -0.106788 0.419807 0.032 Uiso 1 1 d R U . . .
C118 C 0.64186(16) -0.37118(19) 0.42655(11) 0.0383(5) Uani 1 1 d . . . . .
118A H 0.674977 -0.411558 0.465927 0.046 Uiso 1 1 d R U . . .
118B H 0.579257 -0.403338 0.394097 0.046 Uiso 1 1 d R U . . .
118C H 0.634927 -0.294678 0.433007 0.046 Uiso 1 1 d R U . . .
C109 C 0.95558(14) -0.15829(16) 0.53269(9) 0.0301(4) Uani 1 1 d . . . . .
109A H 0.967632 -0.126619 0.506767 0.036 Uiso 1 1 d R U . . .
109B H 1.014491 -0.159989 0.576677 0.036 Uiso 1 1 d R U . . .
109C H 0.908792 -0.113789 0.528897 0.036 Uiso 1 1 d R U . . .
C105 C 0.77533(15) 0.13790(16) 0.38998(10) 0.0330(4) Uani 1 1 d . . . . .
H105 H 0.796960 0.199645 0.382336 0.040 Uiso 1 1 d R U . . .
C103 C 0.69496(15) 0.06082(17) 0.42292(10) 0.0333(4) Uani 1 1 d . . . . .
H103 H 0.661900 0.070778 0.437255 0.040 Uiso 1 1 d R U . . .
C3 C 0.77594(16) -0.07566(17) 0.57483(10) 0.0348(5) Uani 1 1 d . . . . .
H3 H 0.790648 -0.089493 0.549133 0.042 Uiso 1 1 d R U . . .
C8 C 0.95319(15) 0.14468(18) 0.75853(10) 0.0373(5) Uani 1 1 d . . . . .
H8A H 0.910190 0.116846 0.763983 0.045 Uiso 1 1 d R U . . .
H8B H 1.018080 0.143676 0.799053 0.045 Uiso 1 1 d R U . . .
H8C H 0.948980 0.098506 0.728523 0.045 Uiso 1 1 d R U . . .
C13 C 0.50058(14) 0.32755(19) 0.51332(11) 0.0402(5) Uani 1 1 d . . . . .
H13A H 0.500335 0.294921 0.544803 0.048 Uiso 1 1 d R U . . .
H13B H 0.436216 0.327531 0.472342 0.048 Uiso 1 1 d R U . . .
H13C H 0.523835 0.402761 0.525462 0.048 Uiso 1 1 d R U . . .
C116 C 0.99124(15) -0.13816(18) 0.40979(12) 0.0396(5) Uani 1 1 d . . . . .
116A H 1.032229 -0.178100 0.449651 0.048 Uiso 1 1 d R U . . .
116B H 0.981609 -0.063690 0.417261 0.048 Uiso 1 1 d R U . . .
116C H 1.020989 -0.135460 0.391611 0.048 Uiso 1 1 d R U . . .
C104 C 0.72783(14) 0.15230(16) 0.41204(9) 0.0317(4) Uani 1 1 d . . . . .
H104 H 0.717553 0.223657 0.419529 0.038 Uiso 1 1 d R U . . .
C7 C 0.92526(12) 0.26388(16) 0.73336(8) 0.0255(4) Uani 1 1 d . . . . .
C114 C 0.60349(17) -0.33235(19) 0.22435(10) 0.0406(5) Uani 1 1 d . . . . .
114A H 0.655518 -0.303193 0.228143 0.049 Uiso 1 1 d R U . . .
114B H 0.544648 -0.328703 0.180383 0.049 Uiso 1 1 d R U . . .
114C H 0.616868 -0.408463 0.238513 0.049 Uiso 1 1 d R U . . .
C113 C 0.57158(16) -0.14223(18) 0.24342(10) 0.0410(5) Uani 1 1 d . . . . .
113A H 0.555715 -0.101787 0.265235 0.049 Uiso 1 1 d R U . . .
113B H 0.518255 -0.139177 0.198004 0.049 Uiso 1 1 d R U . . .
113C H 0.627395 -0.109447 0.253085 0.049 Uiso 1 1 d R U . . .
C111 C 0.59300(13) -0.26314(17) 0.26561(8) 0.0284(4) Uani 1 1 d . . . . .
C12 C 0.53182(14) 0.14005(18) 0.49172(11) 0.0435(6) Uani 1 1 d . . . . .
H12A H 0.572269 0.099268 0.487608 0.052 Uiso 1 1 d R U . . .
H12B H 0.466399 0.138087 0.451738 0.052 Uiso 1 1 d R U . . .
H12C H 0.535248 0.106878 0.524657 0.052 Uiso 1 1 d R U . . .
C108 C 0.89899(18) -0.32612(19) 0.55179(10) 0.0414(5) Uani 1 1 d . . . . .
108A H 0.852577 -0.281370 0.548314 0.050 Uiso 1 1 d R U . . .
108B H 0.958297 -0.327650 0.595644 0.050 Uiso 1 1 d R U . . .
108C H 0.874697 -0.400620 0.537754 0.050 Uiso 1 1 d R U . . .
C9 C 0.93473(15) 0.33958(18) 0.78150(9) 0.0360(5) Uani 1 1 d . . . . .
H9A H 0.917447 0.414404 0.765248 0.043 Uiso 1 1 d R U . . .
H9B H 1.000179 0.338234 0.821468 0.043 Uiso 1 1 d R U . . .
H9C H 0.892647 0.313614 0.788118 0.043 Uiso 1 1 d R U . . .
C110 C 0.99185(16) -0.3485(2) 0.51705(11) 0.0467(6) Uani 1 1 d . . . . .
110A H 0.968435 -0.423522 0.504263 0.056 Uiso 1 1 d R U . . .
110B H 1.051016 -0.347922 0.560963 0.056 Uiso 1 1 d R U . . .
110C H 1.003166 -0.319052 0.490333 0.056 Uiso 1 1 d R U . . .
C10 C 0.99282(14) 0.3059(2) 0.72361(11) 0.0416(5) Uani 1 1 d . . . . .
H10A H 0.989460 0.257029 0.694798 0.050 Uiso 1 1 d R U . . .
H10B H 1.057769 0.307870 0.764038 0.050 Uiso 1 1 d R U . . .
H10C H 0.973550 0.379589 0.705688 0.050 Uiso 1 1 d R U . . .
C14 C 0.56110(17) 0.3109(2) 0.45638(10) 0.0456(6) Uani 1 1 d . . . . .
H14A H 0.581979 0.387129 0.466734 0.055 Uiso 1 1 d R U . . .
H14B H 0.495979 0.307709 0.416164 0.055 Uiso 1 1 d R U . . .
H14C H 0.602389 0.269579 0.453234 0.055 Uiso 1 1 d R U . . .
C112 C 0.50974(15) -0.3101(2) 0.25879(11) 0.0471(6) Uani 1 1 d . . . . .
112A H 0.523260 -0.386160 0.273122 0.056 Uiso 1 1 d R U . . .
112B H 0.451390 -0.306900 0.214652 0.056 Uiso 1 1 d R U . . .
112C H 0.502171 -0.266850 0.284342 0.056 Uiso 1 1 d 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 1.6181(14) . ?
P1 N2 1.6247(14) . ?
P1 C1 1.8088(17) . ?
P1 Si1 2.2877(6) . ?
P1 Al1 2.5995(7) . ?
P2 N4 1.6211(14) . ?
P2 N3 1.6223(14) . ?
P2 C101 1.8082(17) . ?
P2 Si2 2.2928(6) . ?
P2 Al2 2.6077(7) . ?
Al2 N3 1.9151(15) . ?
Al2 N4 1.9204(15) . ?
Al2 C117 1.961(2) . ?
Al2 C118 1.968(2) . ?
Al1 N2 1.9119(15) . ?
Al1 N1 1.9132(15) . ?
Al1 C18 1.961(2) . ?
Al1 C17 1.967(2) . ?
Si2 C115 1.8479(19) . ?
Si2 C116 1.865(2) . ?
Si2 Cl2 2.0646(8) . ?
Cl1 Si1 2.1040(15) . ?
C15 Si1 1.869(7) . ?
C15' Si1 1.834(10) . ?
Cl1' Si1 1.938(3) . ?
Si1 C16 1.843(2) . ?
N2 C11 1.474(2) . ?
N4 C111 1.475(2) . ?
N3 C107 1.474(2) . ?
N1 C7 1.473(2) . ?
C1 C2 1.389(2) . ?
C1 C6 1.391(2) . ?
C101 C106 1.387(3) . ?
C101 C102 1.391(3) . ?
C6 C5 1.388(3) . ?
C107 C108 1.522(3) . ?
C107 C110 1.524(3) . ?
C107 C109 1.528(3) . ?
C2 C3 1.378(3) . ?
C5 C4 1.374(3) . ?
C4 C3 1.385(3) . ?
C106 C105 1.394(3) . ?
C11 C13 1.519(3) . ?
C11 C12 1.520(3) . ?
C11 C14 1.529(3) . ?
C102 C103 1.382(3) . ?
C105 C104 1.371(3) . ?
C103 C104 1.380(3) . ?
C8 C7 1.525(3) . ?
C7 C10 1.525(3) . ?
C7 C9 1.527(3) . ?
C114 C111 1.526(3) . ?
C113 C111 1.523(3) . ?
C111 C112 1.526(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 N2 94.35(7) . . ?
N1 P1 C1 113.25(8) . . ?
N2 P1 C1 112.40(8) . . ?
N1 P1 Si1 114.16(6) . . ?
N2 P1 Si1 112.41(6) . . ?
C1 P1 Si1 109.63(6) . . ?
N1 P1 Al1 47.20(5) . . ?
N2 P1 Al1 47.17(5) . . ?
C1 P1 Al1 126.04(6) . . ?
Si1 P1 Al1 124.31(3) . . ?
N4 P2 N3 94.29(7) . . ?
N4 P2 C101 112.80(8) . . ?
N3 P2 C101 112.30(8) . . ?
N4 P2 Si2 114.24(6) . . ?
N3 P2 Si2 111.62(6) . . ?
C101 P2 Si2 110.71(6) . . ?
N4 P2 Al2 47.24(5) . . ?
N3 P2 Al2 47.05(5) . . ?
C101 P2 Al2 124.96(6) . . ?
Si2 P2 Al2 124.29(3) . . ?
N3 Al2 N4 76.61(6) . . ?
N3 Al2 C117 115.59(8) . . ?
N4 Al2 C117 115.48(8) . . ?
N3 Al2 C118 114.72(9) . . ?
N4 Al2 C118 115.91(8) . . ?
C117 Al2 C118 113.66(9) . . ?
N3 Al2 P2 38.32(4) . . ?
N4 Al2 P2 38.30(4) . . ?
C117 Al2 P2 122.85(7) . . ?
C118 Al2 P2 123.49(7) . . ?
N2 Al1 N1 76.90(6) . . ?
N2 Al1 C18 116.23(8) . . ?
N1 Al1 C18 115.11(8) . . ?
N2 Al1 C17 114.15(8) . . ?
N1 Al1 C17 115.48(8) . . ?
C18 Al1 C17 114.02(9) . . ?
N2 Al1 P1 38.56(4) . . ?
N1 Al1 P1 38.36(4) . . ?
C18 Al1 P1 122.67(7) . . ?
C17 Al1 P1 123.32(7) . . ?
C115 Si2 C116 114.12(10) . . ?
C115 Si2 Cl2 108.61(8) . . ?
C116 Si2 Cl2 105.30(8) . . ?
C115 Si2 P2 104.86(7) . . ?
C116 Si2 P2 115.24(7) . . ?
Cl2 Si2 P2 108.53(3) . . ?
C15' Si1 C16 113.5(14) . . ?
C16 Si1 C15 106.0(4) . . ?
C15' Si1 Cl1' 4.0(17) . . ?
C16 Si1 Cl1' 114.4(3) . . ?
C16 Si1 Cl1 108.49(11) . . ?
C15 Si1 Cl1 3.6(4) . . ?
C15' Si1 P1 116.4(14) . . ?
C16 Si1 P1 106.43(7) . . ?
C15 Si1 P1 110.8(4) . . ?
Cl1' Si1 P1 112.6(3) . . ?
Cl1 Si1 P1 107.36(7) . . ?
C11 N2 P1 131.95(12) . . ?
C11 N2 Al1 133.69(12) . . ?
P1 N2 Al1 94.27(7) . . ?
C111 N4 P2 132.89(13) . . ?
C111 N4 Al2 132.65(12) . . ?
P2 N4 Al2 94.46(7) . . ?
C107 N3 P2 132.72(12) . . ?
C107 N3 Al2 132.62(12) . . ?
P2 N3 Al2 94.62(7) . . ?
C7 N1 P1 133.38(12) . . ?
C7 N1 Al1 132.17(12) . . ?
P1 N1 Al1 94.44(7) . . ?
C2 C1 C6 118.96(16) . . ?
C2 C1 P1 117.00(13) . . ?
C6 C1 P1 124.04(14) . . ?
C106 C101 C102 119.01(16) . . ?
C106 C101 P2 124.30(14) . . ?
C102 C101 P2 116.69(13) . . ?
C5 C6 C1 120.34(17) . . ?
N3 C107 C108 106.85(16) . . ?
N3 C107 C110 110.35(15) . . ?
C108 C107 C110 108.54(18) . . ?
N3 C107 C109 112.36(15) . . ?
C108 C107 C109 108.91(16) . . ?
C110 C107 C109 109.72(17) . . ?
C3 C2 C1 120.35(18) . . ?
C4 C5 C6 120.13(17) . . ?
C5 C4 C3 119.81(18) . . ?
C101 C106 C105 120.17(18) . . ?
N2 C11 C13 110.67(16) . . ?
N2 C11 C12 112.15(15) . . ?
C13 C11 C12 110.20(18) . . ?
N2 C11 C14 106.43(16) . . ?
C13 C11 C14 108.34(18) . . ?
C12 C11 C14 108.91(19) . . ?
C103 C102 C101 120.34(18) . . ?
C104 C105 C106 120.21(19) . . ?
C104 C103 C102 120.28(19) . . ?
C2 C3 C4 120.38(19) . . ?
C105 C104 C103 119.98(18) . . ?
N1 C7 C8 112.37(15) . . ?
N1 C7 C10 106.29(15) . . ?
C8 C7 C10 108.84(17) . . ?
N1 C7 C9 109.98(15) . . ?
C8 C7 C9 110.39(16) . . ?
C10 C7 C9 108.84(17) . . ?
N4 C111 C113 112.48(16) . . ?
N4 C111 C112 106.34(16) . . ?
C113 C111 C112 109.29(19) . . ?
N4 C111 C114 109.84(16) . . ?
C113 C111 C114 110.04(18) . . ?
C112 C111 C114 108.72(18) . . ?

_refine_diff_density_max         0.474
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.054

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ld150213Al1
_database_code_depnum_ccdc_archive 'CCDC 2247161'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H38 Al Cl N2 P2'
_chemical_formula_sum            'C20 H38 Al Cl N2 P2'
_chemical_formula_weight         430.89

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'
Cl Cl 0.1484 0.1585 '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'

_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                   10.7200(5)
_cell_length_b                   15.4029(14)
_cell_length_c                   17.6970(10)
_cell_angle_alpha                90
_cell_angle_beta                 122.919(5)
_cell_angle_gamma                90
_cell_volume                     2453.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    38806
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.33
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.329
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.197
1 0 -1 0.216
-1 0 0 0.085
1 0 0 0.164
0 -1 0 0.194
0 1 0 0.274
0 0 -1 0.197
1 0 1 0.190
-1 0 1 0.129
-1 0 -1 0.122
0 1 1 0.243
0 1 -1 0.225
0 -1 -1 0.200
0 -1 1 0.195


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;


_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            38806
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.905
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5596
_reflns_number_gt                4698
_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0294P)²+1.4720P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5596
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0710
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      1.177
_refine_ls_shift/su_max          0.002
_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
P2 P 0.63784(4) 0.21206(3) 0.34440(3) 0.02040(9) Uani 1 1 d . . . . .
Cl1 Cl 0.57272(5) 0.08297(3) 0.31871(3) 0.02958(10) Uani 1 1 d . . . . .
P1 P 0.77925(4) 0.21968(2) 0.28619(2) 0.01569(9) Uani 1 1 d . . . . .
Al1 Al 0.76090(5) 0.31464(3) 0.15953(3) 0.02089(11) Uani 1 1 d . . . . .
N1 N 0.81616(14) 0.32100(8) 0.28265(8) 0.0193(3) Uani 1 1 d . . . . .
N2 N 0.72021(14) 0.19870(8) 0.18273(8) 0.0190(2) Uani 1 1 d . . . . .
C6 C 0.97014(18) 0.12678(10) 0.44766(10) 0.0237(3) Uani 1 1 d . . . . .
H6 H 0.9020 0.1368 0.4638 0.028 Uiso 1 1 d R U . . .
C1 C 0.94079(16) 0.15589(9) 0.36500(10) 0.0195(3) Uani 1 1 d . . . . .
C7 C 0.45638(18) 0.26829(11) 0.26715(12) 0.0271(3) Uani 1 1 d . . . . .
C2 C 1.04444(18) 0.14068(11) 0.34214(11) 0.0264(3) Uani 1 1 d . . . . .
H2 H 1.0259 0.1602 0.2872 0.032 Uiso 1 1 d R U . . .
C5 C 1.10150(19) 0.08256(11) 0.50591(11) 0.0299(4) Uani 1 1 d . . . . .
H5 H 1.1217 0.0638 0.5614 0.036 Uiso 1 1 d R U . . .
C17 C 0.7315(2) 0.12402(13) 0.06684(13) 0.0376(4) Uani 1 1 d . . . . .
H17A H 0.6916 0.1749 0.0298 0.045 Uiso 1 1 d R U . . .
H17B H 0.7019 0.0734 0.0293 0.045 Uiso 1 1 d R U . . .
H17C H 0.8380 0.1277 0.1028 0.045 Uiso 1 1 d R U . . .
C3 C 1.17449(19) 0.09604(12) 0.40045(12) 0.0313(4) Uani 1 1 d . . . . .
H3 H 1.2433 0.0861 0.3848 0.038 Uiso 1 1 d R U . . .
C11 C 0.91632(19) 0.38188(11) 0.35571(11) 0.0265(3) Uani 1 1 d . . . . .
C13 C 0.8711(2) 0.47297(12) 0.31553(14) 0.0393(4) Uani 1 1 d . . . . .
H13A H 0.8736 0.4764 0.2622 0.047 Uiso 1 1 d R U . . .
H13B H 0.9390 0.5146 0.3588 0.047 Uiso 1 1 d R U . . .
H13C H 0.7723 0.4852 0.3006 0.047 Uiso 1 1 d R U . . .
C4 C 1.20205(18) 0.06651(12) 0.48202(12) 0.0322(4) Uani 1 1 d . . . . .
H4 H 1.2887 0.0358 0.5207 0.039 Uiso 1 1 d R U . . .
C15 C 0.67278(18) 0.11834(10) 0.12791(10) 0.0246(3) Uani 1 1 d . . . . .
C16 C 0.7346(2) 0.03555(11) 0.18446(12) 0.0341(4) Uani 1 1 d . . . . .
H16A H 0.8411 0.0360 0.2160 0.041 Uiso 1 1 d R U . . .
H16B H 0.6963 -0.0143 0.1458 0.041 Uiso 1 1 d R U . . .
H16C H 0.7056 0.0332 0.2271 0.041 Uiso 1 1 d R U . . .
C8 C 0.3665(2) 0.25151(16) 0.30969(15) 0.0448(5) Uani 1 1 d . . . . .
H8A H 0.2753 0.2839 0.2780 0.054 Uiso 1 1 d R U . . .
H8B H 0.4236 0.2694 0.3716 0.054 Uiso 1 1 d R U . . .
H8C H 0.3445 0.1907 0.3064 0.054 Uiso 1 1 d R U . . .
C19 C 0.9287(2) 0.32372(14) 0.14389(13) 0.0382(4) Uani 1 1 d . . . . .
H19A H 0.9604 0.3831 0.1511 0.046 Uiso 1 1 d R U . . .
H19B H 0.8980 0.3040 0.0847 0.046 Uiso 1 1 d R U . . .
H19C H 1.0095 0.2885 0.1881 0.046 Uiso 1 1 d R U . . .
C20 C 0.5853(2) 0.38030(13) 0.07046(13) 0.0366(4) Uani 1 1 d . . . . .
H20A H 0.4977 0.3531 0.0616 0.044 Uiso 1 1 calc R U . . .
H20B H 0.5798 0.3814 0.0145 0.044 Uiso 1 1 calc R U . . .
H20C H 0.5922 0.4386 0.0916 0.044 Uiso 1 1 calc R U . . .
C18 C 0.5034(2) 0.11230(15) 0.07046(15) 0.0480(6) Uani 1 1 d . . . . .
H18A H 0.4668 0.1028 0.1087 0.058 Uiso 1 1 d R U . . .
H18B H 0.4738 0.0649 0.0289 0.058 Uiso 1 1 d R U . . .
H18C H 0.4629 0.1655 0.0377 0.058 Uiso 1 1 d R U . . .
C9 C 0.3690(2) 0.23886(13) 0.16958(13) 0.0369(4) Uani 1 1 d . . . . .
H9A H 0.3543 0.1772 0.1670 0.044 Uiso 1 1 d R U . . .
H9B H 0.4234 0.2533 0.1425 0.044 Uiso 1 1 d R U . . .
H9C H 0.2742 0.2675 0.1375 0.044 Uiso 1 1 d R U . . .
C14 C 0.9025(2) 0.37485(13) 0.43691(12) 0.0404(5) Uani 1 1 d . . . . .
H14A H 0.8028 0.3887 0.4191 0.048 Uiso 1 1 d R U . . .
H14B H 0.9704 0.4147 0.4826 0.048 Uiso 1 1 d R U . . .
H14C H 0.9259 0.3167 0.4602 0.048 Uiso 1 1 d R U . . .
C12 C 1.0782(2) 0.36618(13) 0.38711(14) 0.0395(4) Uani 1 1 d . . . . .
H12A H 1.1092 0.3103 0.4155 0.047 Uiso 1 1 d R U . . .
H12B H 1.1395 0.4105 0.4293 0.047 Uiso 1 1 d R U . . .
H12C H 1.0876 0.3679 0.3362 0.047 Uiso 1 1 d R U . . .
C10 C 0.4890(2) 0.36562(12) 0.27207(15) 0.0407(5) Uani 1 1 d . . . . .
H10A H 0.3977 0.3969 0.2350 0.049 Uiso 1 1 d R U . . .
H10B H 0.5536 0.3762 0.2512 0.049 Uiso 1 1 d R U . . .
H10C H 0.5362 0.3848 0.3333 0.049 Uiso 1 1 d 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
P2 C7 1.8742(17) . ?
P2 Cl1 2.0743(6) . ?
P2 P1 2.2517(5) . ?
P1 N2 1.6118(12) . ?
P1 N1 1.6195(13) . ?
P1 C1 1.8123(15) . ?
P1 Al1 2.5929(6) . ?
Al1 N1 1.9248(13) . ?
Al1 N2 1.9346(13) . ?
Al1 C20 1.9562(18) . ?
Al1 C19 1.9677(18) . ?
N1 C11 1.4817(19) . ?
N2 C15 1.4818(19) . ?
C6 C5 1.390(2) . ?
C6 C1 1.393(2) . ?
C6 H6 0.9301 . ?
C1 C2 1.393(2) . ?
C7 C9 1.519(3) . ?
C7 C10 1.531(3) . ?
C7 C8 1.534(2) . ?
C2 C3 1.385(2) . ?
C2 H2 0.9302 . ?
C5 C4 1.377(3) . ?
C5 H5 0.9299 . ?
C17 C15 1.520(2) . ?
C17 H17A 0.9599 . ?
C17 H17B 0.9599 . ?
C17 H17C 0.9600 . ?
C3 C4 1.384(3) . ?
C3 H3 0.9300 . ?
C11 C14 1.526(2) . ?
C11 C12 1.526(3) . ?
C11 C13 1.528(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C4 H4 0.9300 . ?
C15 C18 1.528(2) . ?
C15 C16 1.532(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9599 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9601 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9601 . ?
C9 H9C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9599 . ?
C14 H14C 0.9600 . ?
C12 H12A 0.9599 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 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
C7 P2 Cl1 101.01(6) . . ?
C7 P2 P1 109.40(5) . . ?
Cl1 P2 P1 100.36(2) . . ?
N2 P1 N1 95.89(6) . . ?
N2 P1 C1 112.74(7) . . ?
N1 P1 C1 113.63(7) . . ?
N2 P1 P2 124.25(5) . . ?
N1 P1 P2 107.90(5) . . ?
C1 P1 P2 102.65(5) . . ?
N2 P1 Al1 48.13(5) . . ?
N1 P1 Al1 47.80(5) . . ?
C1 P1 Al1 124.26(5) . . ?
P2 P1 Al1 132.16(2) . . ?
N1 Al1 N2 76.87(5) . . ?
N1 Al1 C20 117.08(8) . . ?
N2 Al1 C20 114.77(7) . . ?
N1 Al1 C19 114.40(7) . . ?
N2 Al1 C19 115.10(8) . . ?
C20 Al1 C19 113.76(8) . . ?
N1 Al1 P1 38.56(4) . . ?
N2 Al1 P1 38.35(4) . . ?
C20 Al1 P1 125.16(6) . . ?
C19 Al1 P1 121.06(6) . . ?
C11 N1 P1 130.74(11) . . ?
C11 N1 Al1 130.64(10) . . ?
P1 N1 Al1 93.64(6) . . ?
C15 N2 P1 133.98(11) . . ?
C15 N2 Al1 131.98(10) . . ?
P1 N2 Al1 93.52(6) . . ?
C5 C6 C1 119.75(15) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C6 C1 C2 119.35(14) . . ?
C6 C1 P1 123.98(12) . . ?
C2 C1 P1 116.55(11) . . ?
C9 C7 C10 109.74(15) . . ?
C9 C7 C8 110.10(16) . . ?
C10 C7 C8 108.78(16) . . ?
C9 C7 P2 116.48(12) . . ?
C10 C7 P2 107.27(12) . . ?
C8 C7 P2 104.13(12) . . ?
C3 C2 C1 120.38(15) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.9 . . ?
C4 C5 C6 120.45(15) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C15 C17 H17A 109.3 . . ?
C15 C17 H17B 109.6 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C3 C2 119.89(17) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.0 . . ?
N1 C11 C14 112.43(13) . . ?
N1 C11 C12 111.02(14) . . ?
C14 C11 C12 108.58(16) . . ?
N1 C11 C13 106.20(13) . . ?
C14 C11 C13 109.55(15) . . ?
C12 C11 C13 109.00(15) . . ?
C11 C13 H13A 109.7 . . ?
C11 C13 H13B 109.3 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.4 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C4 C3 120.15(15) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 119.8 . . ?
N2 C15 C17 106.86(14) . . ?
N2 C15 C18 110.33(13) . . ?
C17 C15 C18 109.40(16) . . ?
N2 C15 C16 113.26(13) . . ?
C17 C15 C16 108.24(14) . . ?
C18 C15 C16 108.67(16) . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Al1 C19 H19A 109.5 . . ?
Al1 C19 H19B 109.4 . . ?
H19A C19 H19B 109.5 . . ?
Al1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Al1 C20 H20A 109.5 . . ?
Al1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Al1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C18 H18A 109.4 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.3 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.6 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C14 H14A 109.6 . . ?
C11 C14 H14B 109.3 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.4 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C10 H10A 109.6 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.3 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_refine_diff_density_max         0.370
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.052

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_ld150526Al1
_database_code_depnum_ccdc_archive 'CCDC 2247158'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-03-07 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H52 Al N3 P2'
_chemical_formula_sum            'C34 H52 Al N3 P2'
_chemical_formula_weight         591.70

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.2329(10)
_cell_length_b                   18.4331(17)
_cell_length_c                   18.3680(9)
_cell_angle_alpha                90
_cell_angle_beta                 115.710(5)
_cell_angle_gamma                90
_cell_volume                     3426.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    30571
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_absorpt_coefficient_mu    0.179
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.256
1 0 1 0.262
-1 0 1 0.145
1 0 -1 0.170
0 1 0 0.072
0 -1 0 0.066
0 0 1 0.276
0 0 -1 0.287


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;


_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            30571
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.012
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7695
_reflns_number_gt                6191
_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0265P)²+2.8951P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7695
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.150
_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 0.71148(4) 0.27197(2) 0.45127(2) 0.01541(10) Uani 1 1 d . . . . .
P2 P 0.74499(4) 0.18011(2) 0.53872(2) 0.01710(10) Uani 1 1 d . . . . .
Al1 Al 0.76760(5) 0.40949(3) 0.47630(3) 0.02108(12) Uani 1 1 d . . . . .
N2 N 0.83261(14) 0.32024(7) 0.45264(8) 0.0194(3) Uani 1 1 d . . . . .
N3 N 0.64332(14) 0.33805(7) 0.47798(8) 0.0181(3) Uani 1 1 d . . . . .
C1 C 0.60500(17) 0.23411(9) 0.35287(10) 0.0192(3) Uani 1 1 d . . . . .
N1 N 0.80745(14) 0.10965(7) 0.50714(8) 0.0174(3) Uani 1 1 d . . . . .
H1 H 0.869210 0.118840 0.486797 0.021 Uiso 1 1 d R U . . .
C26 C 0.74437(16) -0.00103(9) 0.55881(10) 0.0178(3) Uani 1 1 d . . . . .
C22 C 0.75294(16) -0.00097(9) 0.42741(10) 0.0180(3) Uani 1 1 d . . . . .
C30 C 0.75650(17) 0.03460(9) 0.63642(10) 0.0202(3) Uani 1 1 d . . . . .
H30 H 0.800027 0.081585 0.640982 0.024 Uiso 1 1 d R U . . .
C21 C 0.76447(15) 0.03598(8) 0.49770(10) 0.0155(3) Uani 1 1 d . . . . .
C15 C 0.89121(18) 0.21814(9) 0.62199(10) 0.0225(4) Uani 1 1 d . . . . .
C27 C 0.77876(18) 0.03811(9) 0.36284(10) 0.0216(4) Uani 1 1 d . . . . .
H27 H 0.752256 0.088849 0.362155 0.026 Uiso 1 1 d R U . . .
C23 C 0.72580(18) -0.07477(10) 0.42088(11) 0.0239(4) Uani 1 1 d . . . . .
H23 H 0.721022 -0.099753 0.375706 0.029 Uiso 1 1 d R U . . .
C28 C 0.92655(19) 0.03733(10) 0.38450(12) 0.0278(4) Uani 1 1 d . . . . .
H28A H 0.975347 0.056294 0.438017 0.033 Uiso 1 1 d R U . . .
H28B H 0.942747 0.066754 0.346597 0.033 Uiso 1 1 d R U . . .
H28C H 0.954207 -0.011566 0.382298 0.033 Uiso 1 1 d R U . . .
C34 C 0.7011(2) 0.47738(10) 0.38397(12) 0.0296(4) Uani 1 1 d . . . . .
H34A H 0.651319 0.451004 0.334996 0.036 Uiso 1 1 d R U . . .
H34B H 0.774289 0.501154 0.380266 0.036 Uiso 1 1 d R U . . .
H34C H 0.645269 0.512984 0.391736 0.036 Uiso 1 1 d R U . . .
C2 C 0.53570(17) 0.16953(10) 0.34225(11) 0.0236(4) Uani 1 1 d . . . . .
H2 H 0.548785 0.140903 0.386786 0.028 Uiso 1 1 d R U . . .
C25 C 0.71321(18) -0.07467(10) 0.54732(11) 0.0237(4) Uani 1 1 d . . . . .
H25 H 0.696588 -0.099495 0.586033 0.028 Uiso 1 1 d R U . . .
C11 C 0.50903(18) 0.34655(10) 0.47247(11) 0.0234(4) Uani 1 1 d . . . . .
C7 C 0.94933(18) 0.30372(10) 0.43833(12) 0.0262(4) Uani 1 1 d . . . . .
C3 C 0.44762(19) 0.14726(11) 0.26527(12) 0.0318(4) Uani 1 1 d . . . . .
H3 H 0.401326 0.104043 0.258616 0.038 Uiso 1 1 d R U . . .
C6 C 0.5848(2) 0.27636(11) 0.28541(11) 0.0293(4) Uani 1 1 d . . . . .
H6 H 0.630935 0.319620 0.291955 0.035 Uiso 1 1 d R U . . .
C24 C 0.70608(18) -0.11177(10) 0.48022(12) 0.0270(4) Uani 1 1 d . . . . .
H24 H 0.688209 -0.161259 0.474857 0.032 Uiso 1 1 d R U . . .
C32 C 0.6201(2) 0.04918(12) 0.63271(13) 0.0348(5) Uani 1 1 d . . . . .
H32A H 0.570649 0.079868 0.587343 0.042 Uiso 1 1 d R U . . .
H32B H 0.629769 0.072728 0.681593 0.042 Uiso 1 1 d R U . . .
H32C H 0.574209 0.004048 0.626893 0.042 Uiso 1 1 d R U . . .
C20 C 0.8776(2) 0.27830(10) 0.66326(11) 0.0335(5) Uani 1 1 d . . . . .
H20 H 0.794997 0.299577 0.647500 0.040 Uiso 1 1 d R U . . .
C31 C 0.8406(2) -0.00941(11) 0.71204(11) 0.0290(4) Uani 1 1 d . . . . .
H31A H 0.796644 -0.054270 0.711295 0.035 Uiso 1 1 d R U . . .
H31B H 0.852684 0.017820 0.759295 0.035 Uiso 1 1 d R U . . .
H31C H 0.925094 -0.019410 0.712955 0.035 Uiso 1 1 d R U . . .
C16 C 1.0155(2) 0.18688(11) 0.64835(11) 0.0314(4) Uani 1 1 d . . . . .
H16 H 1.026100 0.146137 0.621876 0.038 Uiso 1 1 d R U . . .
C8 C 0.9673(2) 0.22252(10) 0.43205(14) 0.0326(4) Uani 1 1 d . . . . .
H8A H 0.985094 0.199925 0.482831 0.039 Uiso 1 1 d R U . . .
H8B H 1.039873 0.213985 0.418791 0.039 Uiso 1 1 d R U . . .
H8C H 0.888014 0.202405 0.390621 0.039 Uiso 1 1 d R U . . .
C14 C 0.5204(2) 0.39865(12) 0.53977(14) 0.0391(5) Uani 1 1 d . . . . .
H14A H 0.571976 0.376501 0.591264 0.047 Uiso 1 1 d R U . . .
H14B H 0.433727 0.409521 0.535024 0.047 Uiso 1 1 d R U . . .
H14C H 0.562506 0.442661 0.535384 0.047 Uiso 1 1 d R U . . .
C12 C 0.4494(2) 0.27582(11) 0.48401(15) 0.0367(5) Uani 1 1 d . . . . .
H12A H 0.441392 0.242211 0.442199 0.044 Uiso 1 1 d R U . . .
H12B H 0.363612 0.285181 0.481469 0.044 Uiso 1 1 d R U . . .
H12C H 0.505602 0.255501 0.535758 0.044 Uiso 1 1 d R U . . .
C4 C 0.4283(2) 0.18950(13) 0.19882(12) 0.0371(5) Uani 1 1 d . . . . .
H4 H 0.369781 0.174300 0.147372 0.044 Uiso 1 1 d R U . . .
C5 C 0.4963(2) 0.25386(13) 0.20874(12) 0.0388(5) Uani 1 1 d . . . . .
H5 H 0.482673 0.282350 0.164007 0.047 Uiso 1 1 d R U . . .
C9 C 0.9342(2) 0.34058(12) 0.36043(14) 0.0397(5) Uani 1 1 d . . . . .
H9A H 0.859076 0.320687 0.315605 0.048 Uiso 1 1 d R U . . .
H9B H 1.012286 0.332627 0.352586 0.048 Uiso 1 1 d R U . . .
H9C H 0.921526 0.391717 0.364105 0.048 Uiso 1 1 d R U . . .
C29 C 0.7007(2) 0.00728(12) 0.27778(11) 0.0383(5) Uani 1 1 d . . . . .
H29A H 0.731761 -0.040687 0.274994 0.046 Uiso 1 1 d R U . . .
H29B H 0.712631 0.037983 0.239244 0.046 Uiso 1 1 d R U . . .
H29C H 0.608633 0.005333 0.265744 0.046 Uiso 1 1 d R U . . .
C33 C 0.8734(3) 0.45882(12) 0.57900(13) 0.0420(5) Uani 1 1 d . . . . .
H33A H 0.824038 0.498626 0.585780 0.050 Uiso 1 1 d R U . . .
H33B H 0.953460 0.476716 0.578690 0.050 Uiso 1 1 d R U . . .
H33C H 0.894708 0.425166 0.622770 0.050 Uiso 1 1 d R U . . .
C13 C 0.4179(2) 0.37979(13) 0.39094(13) 0.0383(5) Uani 1 1 d . . . . .
H13A H 0.454874 0.424639 0.383723 0.046 Uiso 1 1 d R U . . .
H13B H 0.332814 0.388819 0.389677 0.046 Uiso 1 1 d R U . . .
H13C H 0.408444 0.346839 0.348302 0.046 Uiso 1 1 d R U . . .
C17 C 1.1235(2) 0.21550(13) 0.71348(13) 0.0429(5) Uani 1 1 d . . . . .
H17 H 1.206191 0.194169 0.730005 0.051 Uiso 1 1 d R U . . .
C18 C 1.1090(3) 0.27523(12) 0.75323(13) 0.0456(6) Uani 1 1 d . . . . .
H18 H 1.181419 0.294317 0.797021 0.055 Uiso 1 1 d R U . . .
C10 C 1.0710(2) 0.33430(13) 0.50936(16) 0.0443(6) Uani 1 1 d . . . . .
H10A H 1.062280 0.385942 0.511796 0.053 Uiso 1 1 d R U . . .
H10B H 1.148810 0.323301 0.502216 0.053 Uiso 1 1 d R U . . .
H10C H 1.078190 0.312791 0.558696 0.053 Uiso 1 1 d R U . . .
C19 C 0.9871(3) 0.30669(12) 0.72848(12) 0.0449(6) Uani 1 1 d . . . . .
H19 H 0.977377 0.347374 0.755371 0.054 Uiso 1 1 d 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 N2 1.6167(15) . ?
P1 N3 1.6237(14) . ?
P1 C1 1.8190(17) . ?
P1 P2 2.2505(6) . ?
P1 Al1 2.6044(7) . ?
P2 N1 1.6937(14) . ?
P2 C15 1.8300(18) . ?
Al1 N2 1.9245(15) . ?
Al1 N3 1.9291(15) . ?
Al1 C33 1.963(2) . ?
Al1 C34 1.9752(19) . ?
N2 C7 1.477(2) . ?
N3 C11 1.476(2) . ?
C1 C2 1.389(2) . ?
C1 C6 1.396(2) . ?
N1 C21 1.426(2) . ?
N1 H1 0.9351 . ?
C26 C25 1.395(2) . ?
C26 C21 1.413(2) . ?
C26 C30 1.521(2) . ?
C22 C23 1.388(2) . ?
C22 C21 1.415(2) . ?
C22 C27 1.519(2) . ?
C30 C32 1.527(3) . ?
C30 C31 1.530(2) . ?
C30 H30 0.9801 . ?
C15 C20 1.389(3) . ?
C15 C16 1.389(3) . ?
C27 C28 1.530(3) . ?
C27 C29 1.531(2) . ?
C27 H27 0.9800 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9299 . ?
C28 H28A 0.9599 . ?
C28 H28B 0.9601 . ?
C28 H28C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9599 . ?
C2 C3 1.390(3) . ?
C2 H2 0.9301 . ?
C25 C24 1.381(3) . ?
C25 H25 0.9300 . ?
C11 C12 1.522(3) . ?
C11 C14 1.526(3) . ?
C11 C13 1.528(3) . ?
C7 C8 1.521(3) . ?
C7 C9 1.525(3) . ?
C7 C10 1.530(3) . ?
C3 C4 1.383(3) . ?
C3 H3 0.9300 . ?
C6 C5 1.389(3) . ?
C6 H6 0.9300 . ?
C24 H24 0.9301 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9601 . ?
C32 H32C 0.9600 . ?
C20 C19 1.394(3) . ?
C20 H20 0.9301 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9601 . ?
C16 C17 1.387(3) . ?
C16 H16 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9599 . ?
C8 H8C 0.9599 . ?
C14 H14A 0.9599 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12 H12A 0.9601 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9301 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9599 . ?
C9 H9C 0.9601 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9601 . ?
C33 H33C 0.9599 . ?
C13 H13A 0.9601 . ?
C13 H13B 0.9601 . ?
C13 H13C 0.9600 . ?
C17 C18 1.369(3) . ?
C17 H17 0.9301 . ?
C18 C19 1.371(4) . ?
C18 H18 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 P1 N3 94.96(7) . . ?
N2 P1 C1 114.38(8) . . ?
N3 P1 C1 113.27(8) . . ?
N2 P1 P2 121.60(6) . . ?
N3 P1 P2 107.67(5) . . ?
C1 P1 P2 104.76(6) . . ?
N2 P1 Al1 47.47(5) . . ?
N3 P1 Al1 47.65(5) . . ?
C1 P1 Al1 123.59(6) . . ?
P2 P1 Al1 130.81(2) . . ?
N1 P2 C15 103.01(8) . . ?
N1 P2 P1 107.36(5) . . ?
C15 P2 P1 96.88(6) . . ?
N2 Al1 N3 76.60(6) . . ?
N2 Al1 C33 118.82(9) . . ?
N3 Al1 C33 116.20(8) . . ?
N2 Al1 C34 112.77(7) . . ?
N3 Al1 C34 116.06(8) . . ?
C33 Al1 C34 112.18(9) . . ?
N2 Al1 P1 38.24(4) . . ?
N3 Al1 P1 38.46(4) . . ?
C33 Al1 P1 128.30(7) . . ?
C34 Al1 P1 119.52(6) . . ?
C7 N2 P1 133.63(12) . . ?
C7 N2 Al1 132.05(11) . . ?
P1 N2 Al1 94.29(7) . . ?
C11 N3 P1 131.37(12) . . ?
C11 N3 Al1 130.67(11) . . ?
P1 N3 Al1 93.89(7) . . ?
C2 C1 C6 119.20(16) . . ?
C2 C1 P1 123.73(13) . . ?
C6 C1 P1 116.84(14) . . ?
C21 N1 P2 127.08(11) . . ?
C21 N1 H1 113.2 . . ?
P2 N1 H1 119.2 . . ?
C25 C26 C21 117.76(15) . . ?
C25 C26 C30 118.47(15) . . ?
C21 C26 C30 123.76(15) . . ?
C23 C22 C21 118.71(15) . . ?
C23 C22 C27 120.43(15) . . ?
C21 C22 C27 120.74(15) . . ?
C26 C30 C32 110.72(15) . . ?
C26 C30 C31 113.00(14) . . ?
C32 C30 C31 110.24(15) . . ?
C26 C30 H30 107.5 . . ?
C32 C30 H30 107.6 . . ?
C31 C30 H30 107.6 . . ?
C26 C21 C22 120.63(15) . . ?
C26 C21 N1 121.70(14) . . ?
C22 C21 N1 117.47(14) . . ?
C20 C15 C16 118.25(18) . . ?
C20 C15 P2 119.38(15) . . ?
C16 C15 P2 122.30(14) . . ?
C22 C27 C28 110.21(14) . . ?
C22 C27 C29 113.70(16) . . ?
C28 C27 C29 109.77(16) . . ?
C22 C27 H27 107.6 . . ?
C28 C27 H27 107.5 . . ?
C29 C27 H27 107.8 . . ?
C24 C23 C22 121.31(16) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.2 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.4 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Al1 C34 H34A 109.5 . . ?
Al1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Al1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C1 C2 C3 120.27(17) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.9 . . ?
C24 C25 C26 122.03(17) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 118.9 . . ?
N3 C11 C12 113.45(14) . . ?
N3 C11 C14 106.71(16) . . ?
C12 C11 C14 108.26(16) . . ?
N3 C11 C13 109.90(15) . . ?
C12 C11 C13 109.36(18) . . ?
C14 C11 C13 109.05(17) . . ?
N2 C7 C8 111.93(15) . . ?
N2 C7 C9 109.20(16) . . ?
C8 C7 C9 109.37(17) . . ?
N2 C7 C10 107.82(16) . . ?
C8 C7 C10 109.17(17) . . ?
C9 C7 C10 109.30(17) . . ?
C4 C3 C2 120.07(19) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 119.8 . . ?
C5 C6 C1 120.18(19) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 119.8 . . ?
C25 C24 C23 119.49(16) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.1 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.4 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C15 C20 C19 120.2(2) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 C16 C15 120.9(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.4 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.4 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.4 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.6 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.4 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C4 C3 120.12(18) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.15(19) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.6 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.3 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C27 C29 H29A 109.6 . . ?
C27 C29 H29B 109.4 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.4 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Al1 C33 H33A 109.6 . . ?
Al1 C33 H33B 109.4 . . ?
H33A C33 H33B 109.5 . . ?
Al1 C33 H33C 109.4 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.3 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.6 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.8(2) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.0 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.6 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.3 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C18 C19 C20 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?

_refine_diff_density_max         0.361
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.054

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ld150223Pb1
_database_code_depnum_ccdc_archive 'CCDC 2247157'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-03-07 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H38 Al N2 P Pb'
_chemical_formula_sum            'C19 H38 Al N2 P Pb'
_chemical_formula_weight         559.65

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'
Pb Pb -3.3944 10.1111 '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'

_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                   9.4990(8)
_cell_length_b                   12.1891(13)
_cell_length_c                   20.8711(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.820(7)
_cell_angle_gamma                90
_cell_volume                     2415.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    19655
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_absorpt_coefficient_mu    7.092
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.215
0 0 -1 0.170
-1 0 1 0.076
1 0 -1 0.126
0 -1 1 0.162
0 1 -1 0.125
0 -1 -1 0.224
1 1 1 0.221
-1 1 0 0.121
1 -1 0 0.188
0 1 1 0.242
-1 -1 -1 0.195


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_T_max  0.297
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            19655
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.935
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5503
_reflns_number_gt                4084
_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0276P)²+10.9742P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5503
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1167
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   1.279
_refine_ls_restrained_S_all      1.279
_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
Pb1 Pb -0.04210(3) -0.21088(2) 0.66549(2) 0.04277(11) Uani 1 1 d . . . . .
P1 P 0.21231(15) -0.20532(12) 0.62181(7) 0.0219(3) Uani 1 1 d . . . . .
Al1 Al 0.36569(19) -0.37554(14) 0.59559(9) 0.0245(4) Uani 1 1 d . . . . .
C4 C 0.3537(8) 0.1497(6) 0.5883(4) 0.0418(17) Uani 1 1 d . . . . .
H4 H 0.383414 0.220749 0.579885 0.050 Uiso 1 1 d R U . . .
N2 N 0.2301(6) -0.2780(4) 0.5575(2) 0.0272(11) Uani 1 1 d . . . . .
N1 N 0.3307(5) -0.2733(4) 0.6628(2) 0.0241(10) Uani 1 1 d . . . . .
C2 C 0.3945(7) -0.0431(5) 0.5859(3) 0.0322(14) Uani 1 1 d . . . . .
H2 H 0.453357 -0.101613 0.576791 0.039 Uiso 1 1 d R U . . .
C8 C 0.5314(9) -0.2979(10) 0.7340(4) 0.067(3) Uani 1 1 d . . . . .
H8A H 0.542069 -0.369929 0.716197 0.080 Uiso 1 1 d R U . . .
H8B H 0.565359 -0.297749 0.777788 0.080 Uiso 1 1 d R U . . .
H8C H 0.584498 -0.246218 0.709798 0.080 Uiso 1 1 d R U . . .
C1 C 0.2638(7) -0.0630(5) 0.6104(3) 0.0275(13) Uani 1 1 d . . . . .
C18 C 0.3004(8) -0.5264(5) 0.6115(3) 0.0383(16) Uani 1 1 d . . . . .
H18A H 0.206477 -0.524592 0.627096 0.046 Uiso 1 1 d R U . . .
H18B H 0.362207 -0.560562 0.642846 0.046 Uiso 1 1 d R U . . .
H18C H 0.301138 -0.567672 0.572296 0.046 Uiso 1 1 d R U . . .
C5 C 0.2247(8) 0.1321(6) 0.6135(4) 0.0482(19) Uani 1 1 d . . . . .
H5 H 0.168023 0.191602 0.623212 0.058 Uiso 1 1 d R U . . .
C12 C 0.2467(14) -0.3328(9) 0.4469(4) 0.079(4) Uani 1 1 d . . . . .
H12A H 0.337012 -0.297488 0.446860 0.095 Uiso 1 1 d R U . . .
H12B H 0.201492 -0.325828 0.405310 0.095 Uiso 1 1 d R U . . .
H12C H 0.258732 -0.409028 0.457160 0.095 Uiso 1 1 d R U . . .
C11 C 0.1528(8) -0.2756(5) 0.4968(3) 0.0383(17) Uani 1 1 d . . . . .
C9 C 0.3639(10) -0.1478(7) 0.7560(3) 0.053(2) Uani 1 1 d . . . . .
H9A H 0.418067 -0.099345 0.730177 0.063 Uiso 1 1 d R U . . .
H9B H 0.399157 -0.145095 0.799577 0.063 Uiso 1 1 d R U . . .
H9C H 0.266957 -0.125505 0.754147 0.063 Uiso 1 1 d R U . . .
C6 C 0.1789(7) 0.0254(5) 0.6250(4) 0.0426(18) Uani 1 1 d . . . . .
H6 H 0.091583 0.013217 0.642672 0.051 Uiso 1 1 d R U . . .
C7 C 0.3771(8) -0.2640(6) 0.7306(3) 0.0349(15) Uani 1 1 d . . . . .
C10 C 0.2934(11) -0.3423(8) 0.7717(4) 0.059(2) Uani 1 1 d . . . . .
H10A H 0.195288 -0.323890 0.767521 0.070 Uiso 1 1 d R U . . .
H10B H 0.324418 -0.335480 0.815710 0.070 Uiso 1 1 d R U . . .
H10C H 0.307178 -0.416380 0.757601 0.070 Uiso 1 1 d R U . . .
C3 C 0.4400(8) 0.0635(6) 0.5749(3) 0.0400(17) Uani 1 1 d . . . . .
H3 H 0.528425 0.076311 0.558522 0.048 Uiso 1 1 d R U . . .
C19 C 0.5547(8) -0.3665(7) 0.5597(4) 0.0474(18) Uani 1 1 d . . . . .
H19A H 0.554924 -0.404193 0.519307 0.057 Uiso 1 1 d R U . . .
H19B H 0.621844 -0.400173 0.588897 0.057 Uiso 1 1 d R U . . .
H19C H 0.579514 -0.291013 0.553537 0.057 Uiso 1 1 d R U . . .
C13 C 0.1311(9) -0.1578(6) 0.4720(4) 0.051(2) Uani 1 1 d . . . . .
H13A H 0.086585 -0.113366 0.503531 0.061 Uiso 1 1 d R U . . .
H13B H 0.072955 -0.160016 0.433611 0.061 Uiso 1 1 d R U . . .
H13C H 0.221125 -0.126856 0.462651 0.061 Uiso 1 1 d R U . . .
C14 C 0.0126(11) -0.3340(8) 0.4986(5) 0.071(3) Uani 1 1 d . . . . .
H14A H 0.027436 -0.409673 0.509766 0.085 Uiso 1 1 d R U . . .
H14B H -0.031314 -0.329405 0.456676 0.085 Uiso 1 1 d R U . . .
H14C H -0.047114 -0.300453 0.529276 0.085 Uiso 1 1 d R U . . .
C15 C -0.0895(9) -0.3886(6) 0.6670(4) 0.0497(19) Uani 1 1 d . . . . .
H15A H -0.118024 -0.410213 0.708898 0.060 Uiso 1 1 d R U . . .
H15B H -0.005554 -0.427623 0.656468 0.060 Uiso 1 1 d R U . . .
H15C H -0.163194 -0.405283 0.636048 0.060 Uiso 1 1 d R U . . .
C17 C -0.1944(8) -0.1127(7) 0.6067(6) 0.079(4) Uani 1 1 d . . . . .
H17A H -0.146120 -0.075746 0.573282 0.095 Uiso 1 1 d R U . . .
H17B H -0.238950 -0.059586 0.633332 0.095 Uiso 1 1 d R U . . .
H17C H -0.264490 -0.160826 0.588121 0.095 Uiso 1 1 d R U . . .
C16 C -0.0536(12) -0.1489(11) 0.7658(6) 0.095(4) Uani 1 1 d . . . . .
H16A H -0.150144 -0.135736 0.775671 0.115 Uiso 1 1 d R U . . .
H16B H -0.001474 -0.081576 0.769612 0.115 Uiso 1 1 d R U . . .
H16C H -0.013974 -0.202006 0.795171 0.115 Uiso 1 1 d 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
Pb1 C15 2.212(7) . ?
Pb1 C17 2.217(9) . ?
Pb1 C16 2.232(11) . ?
Pb1 P1 2.6108(15) . ?
P1 N1 1.619(5) . ?
P1 N2 1.622(5) . ?
P1 C1 1.820(6) . ?
P1 Al1 2.603(2) . ?
Al1 N2 1.908(5) . ?
Al1 N1 1.914(5) . ?
Al1 C19 1.970(7) . ?
Al1 C18 1.972(7) . ?
C4 C5 1.365(11) . ?
C4 C3 1.367(11) . ?
C4 H4 0.9300 . ?
N2 C11 1.443(8) . ?
N1 C7 1.474(8) . ?
C2 C1 1.379(9) . ?
C2 C3 1.391(9) . ?
C2 H2 0.9300 . ?
C8 C7 1.523(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9599 . ?
C8 H8C 0.9600 . ?
C1 C6 1.386(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9601 . ?
C18 H18C 0.9600 . ?
C5 C6 1.394(10) . ?
C5 H5 0.9300 . ?
C12 C11 1.557(13) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 C14 1.511(12) . ?
C11 C13 1.538(9) . ?
C9 C7 1.518(11) . ?
C9 H9A 0.9601 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C6 H6 0.9300 . ?
C7 C10 1.522(11) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C3 H3 0.9300 . ?
C19 H19A 0.9601 . ?
C19 H19B 0.9599 . ?
C19 H19C 0.9601 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9599 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9601 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
C15 Pb1 C17 114.0(3) . . ?
C15 Pb1 C16 107.6(4) . . ?
C17 Pb1 C16 106.6(5) . . ?
C15 Pb1 P1 102.8(2) . . ?
C17 Pb1 P1 112.8(3) . . ?
C16 Pb1 P1 113.1(3) . . ?
N1 P1 N2 94.0(3) . . ?
N1 P1 C1 111.8(3) . . ?
N2 P1 C1 112.1(3) . . ?
N1 P1 Al1 47.12(17) . . ?
N2 P1 Al1 46.94(18) . . ?
C1 P1 Al1 125.3(2) . . ?
N1 P1 Pb1 115.91(19) . . ?
N2 P1 Pb1 113.4(2) . . ?
C1 P1 Pb1 109.0(2) . . ?
Al1 P1 Pb1 125.67(7) . . ?
N2 Al1 N1 76.6(2) . . ?
N2 Al1 C19 114.7(3) . . ?
N1 Al1 C19 115.1(3) . . ?
N2 Al1 C18 116.1(3) . . ?
N1 Al1 C18 114.9(3) . . ?
C19 Al1 C18 114.3(3) . . ?
N2 Al1 P1 38.38(15) . . ?
N1 Al1 P1 38.32(15) . . ?
C19 Al1 P1 123.9(3) . . ?
C18 Al1 P1 121.8(2) . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 119.3 . . ?
C11 N2 P1 130.7(5) . . ?
C11 N2 Al1 134.1(4) . . ?
P1 N2 Al1 94.7(2) . . ?
C7 N1 P1 130.5(4) . . ?
C7 N1 Al1 134.5(4) . . ?
P1 N1 Al1 94.6(2) . . ?
C1 C2 C3 120.9(6) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.4 . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 108.6 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C1 C6 118.8(6) . . ?
C2 C1 P1 117.8(5) . . ?
C6 C1 P1 123.5(5) . . ?
Al1 C18 H18A 109.6 . . ?
Al1 C18 H18B 109.3 . . ?
H18A C18 H18B 109.5 . . ?
Al1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C5 C6 120.1(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 120.3 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 110.6 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C11 C14 113.1(6) . . ?
N2 C11 C13 111.9(5) . . ?
C14 C11 C13 109.9(7) . . ?
N2 C11 C12 106.9(6) . . ?
C14 C11 C12 109.2(8) . . ?
C13 C11 C12 105.4(7) . . ?
C7 C9 H9A 109.1 . . ?
C7 C9 H9B 109.4 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.9 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C6 C5 120.0(7) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 120.3 . . ?
N1 C7 C9 112.4(5) . . ?
N1 C7 C10 110.3(6) . . ?
C9 C7 C10 109.8(6) . . ?
N1 C7 C8 106.3(6) . . ?
C9 C7 C8 109.1(7) . . ?
C10 C7 C8 108.9(7) . . ?
C7 C10 H10A 109.0 . . ?
C7 C10 H10B 109.6 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.8 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C3 C2 119.5(7) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.4 . . ?
Al1 C19 H19A 109.6 . . ?
Al1 C19 H19B 109.3 . . ?
H19A C19 H19B 109.5 . . ?
Al1 C19 H19C 109.6 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C13 H13A 110.7 . . ?
C11 C13 H13B 108.8 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.0 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.7 . . ?
C11 C14 H14B 107.9 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 110.8 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Pb1 C15 H15A 110.2 . . ?
Pb1 C15 H15B 108.1 . . ?
H15A C15 H15B 109.5 . . ?
Pb1 C15 H15C 110.0 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Pb1 C17 H17A 109.7 . . ?
Pb1 C17 H17B 109.6 . . ?
H17A C17 H17B 109.5 . . ?
Pb1 C17 H17C 109.0 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Pb1 C16 H16A 109.4 . . ?
Pb1 C16 H16B 109.1 . . ?
H16A C16 H16B 109.5 . . ?
Pb1 C16 H16C 109.9 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_refine_diff_density_max         1.726
_refine_diff_density_min         -3.094
_refine_diff_density_rms         0.176

####################################################################### 
# 
# 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_ld150209Al1
_database_code_depnum_ccdc_archive 'CCDC 2247160'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-03-07 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H34 Al Cl N2 P2'
_chemical_formula_sum            'C22 H34 Al Cl N2 P2'
_chemical_formula_weight         450.88

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'
Cl Cl 0.1484 0.1585 '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'

_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                   9.1990(11)
_cell_length_b                   17.8961(19)
_cell_length_c                   15.6220(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.492(6)
_cell_angle_gamma                90
_cell_volume                     2452.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    21225
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.37
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?


_exptl_absorpt_coefficient_mu    0.333
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.288
0 0 -1 0.296
1 1 0 0.306
-1 -1 0 0.239
0 -1 0 0.183
0 1 0 0.142
1 -1 0 0.269
-1 1 0 0.108
-1 -1 1 0.241
1 1 -1 0.239


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            21225
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.778
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             5311
_reflns_number_gt                4520
_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²+2.0121P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5311
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0907
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P2 P 0.49896(5) -0.02088(2) 0.09676(3) 0.01696(10) Uani 1 1 d . . . . .
P1 P 0.57851(5) -0.04979(2) 0.24367(3) 0.01356(10) Uani 1 1 d . . . . .
Cl1 Cl 0.40282(5) 0.08283(2) 0.09922(3) 0.02534(11) Uani 1 1 d . . . . .
Al1 Al 0.52074(6) -0.16579(3) 0.32777(4) 0.02035(12) Uani 1 1 d . . . . .
N2 N 0.64267(16) -0.13455(8) 0.25278(10) 0.0168(3) Uani 1 1 d . . . . .
C1 C 0.72202(19) 0.02070(9) 0.28910(11) 0.0165(3) Uani 1 1 d . . . . .
N1 N 0.46331(16) -0.06291(8) 0.30217(9) 0.0166(3) Uani 1 1 d . . . . .
C7 C 0.3386(2) -0.01736(10) 0.31589(12) 0.0195(3) Uani 1 1 d . . . . .
C5 C 0.9023(2) 0.11442(10) 0.27652(13) 0.0243(4) Uani 1 1 d . . . . .
H5 H 0.945027 0.143614 0.241047 0.029 Uiso 1 1 d R U . . .
C2 C 0.7762(2) 0.02756(10) 0.38241(12) 0.0236(4) Uani 1 1 d . . . . .
H2 H 0.733651 -0.001202 0.418307 0.028 Uiso 1 1 d R U . . .
C15 C 0.3334(2) -0.08142(10) 0.05429(11) 0.0196(3) Uani 1 1 d . . . . .
C20 C 0.1915(2) -0.05432(12) 0.00439(13) 0.0274(4) Uani 1 1 d . . . . .
H20 H 0.175734 -0.003110 -0.003203 0.033 Uiso 1 1 d R U . . .
C11 C 0.7832(2) -0.16633(10) 0.23966(13) 0.0219(4) Uani 1 1 d . . . . .
C3 C 0.8926(2) 0.07703(12) 0.42167(13) 0.0294(4) Uani 1 1 d . . . . .
H3 H 0.929146 0.080891 0.483836 0.035 Uiso 1 1 d R U . . .
C9 C 0.3056(2) -0.04902(12) 0.39923(13) 0.0281(4) Uani 1 1 d . . . . .
H9A H 0.279371 -0.100931 0.389807 0.034 Uiso 1 1 d R U . . .
H9B H 0.222331 -0.022181 0.409807 0.034 Uiso 1 1 d R U . . .
H9C H 0.394541 -0.043831 0.450297 0.034 Uiso 1 1 d R U . . .
C8 C 0.1956(2) -0.02526(12) 0.23529(13) 0.0272(4) Uani 1 1 d . . . . .
H8A H 0.213337 -0.003526 0.183144 0.033 Uiso 1 1 d R U . . .
H8B H 0.111967 -0.000156 0.247744 0.033 Uiso 1 1 d R U . . .
H8C H 0.171657 -0.077296 0.224563 0.033 Uiso 1 1 d R U . . .
C21 C 0.6420(3) -0.18568(13) 0.45354(14) 0.0358(5) Uani 1 1 d . . . . .
H21A H 0.710752 -0.144836 0.475611 0.043 Uiso 1 1 d R U . . .
H21B H 0.699232 -0.230946 0.456301 0.043 Uiso 1 1 d R U . . .
H21C H 0.574802 -0.190866 0.489771 0.043 Uiso 1 1 d R U . . .
C13 C 0.9216(2) -0.14838(12) 0.32080(14) 0.0289(4) Uani 1 1 d . . . . .
H13A H 0.938765 -0.095395 0.324076 0.035 Uiso 1 1 d R U . . .
H13B H 1.010044 -0.173315 0.314325 0.035 Uiso 1 1 d R U . . .
H13C H 0.902275 -0.165155 0.374745 0.035 Uiso 1 1 d R U . . .
C6 C 0.7864(2) 0.06459(10) 0.23635(12) 0.0197(3) Uani 1 1 d . . . . .
H6 H 0.751362 0.060526 0.174161 0.024 Uiso 1 1 d R U . . .
C10 C 0.3822(2) 0.06468(10) 0.33203(14) 0.0272(4) Uani 1 1 d . . . . .
H10A H 0.470520 0.069202 0.383588 0.033 Uiso 1 1 d R U . . .
H10B H 0.298970 0.091772 0.342328 0.033 Uiso 1 1 d R U . . .
H10C H 0.404460 0.084822 0.280398 0.033 Uiso 1 1 d R U . . .
C22 C 0.3593(3) -0.23904(12) 0.27902(16) 0.0375(5) Uani 1 1 d . . . . .
H22A H 0.319657 -0.255952 0.325913 0.045 Uiso 1 1 d R U . . .
H22B H 0.399947 -0.280782 0.255113 0.045 Uiso 1 1 d R U . . .
H22C H 0.278947 -0.216342 0.232173 0.045 Uiso 1 1 d R U . . .
C4 C 0.9554(2) 0.12077(11) 0.36869(14) 0.0276(4) Uani 1 1 d . . . . .
H4 H 1.032690 0.154524 0.395201 0.033 Uiso 1 1 d R U . . .
C18 C 0.0948(3) -0.17938(14) -0.02340(16) 0.0425(6) Uani 1 1 d . . . . .
H18 H 0.014518 -0.212077 -0.048110 0.051 Uiso 1 1 d R U . . .
C14 C 0.8123(2) -0.13793(12) 0.15408(14) 0.0308(4) Uani 1 1 d . . . . .
H14A H 0.725906 -0.148972 0.103257 0.037 Uiso 1 1 d R U . . .
H14B H 0.901177 -0.161982 0.146887 0.037 Uiso 1 1 d R U . . .
H14C H 0.828346 -0.084882 0.158417 0.037 Uiso 1 1 d R U . . .
C16 C 0.3553(3) -0.15827(12) 0.06281(15) 0.0359(5) Uani 1 1 d . . . . .
H16 H 0.450551 -0.177197 0.094282 0.043 Uiso 1 1 d R U . . .
C19 C 0.0732(2) -0.10348(14) -0.03418(15) 0.0365(5) Uani 1 1 d . . . . .
H19 H -0.021247 -0.085103 -0.067775 0.044 Uiso 1 1 d R U . . .
C12 C 0.7586(2) -0.25063(11) 0.23304(16) 0.0343(5) Uani 1 1 d . . . . .
H12A H 0.740879 -0.268714 0.286903 0.041 Uiso 1 1 d R U . . .
H12B H 0.847410 -0.274444 0.225463 0.041 Uiso 1 1 d R U . . .
H12C H 0.671870 -0.261824 0.182463 0.041 Uiso 1 1 d R U . . .
C17 C 0.2359(3) -0.20682(13) 0.02456(18) 0.0490(7) Uani 1 1 d . . . . .
H17 H 0.251215 -0.258117 0.031283 0.059 Uiso 1 1 d 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
P2 C15 1.8239(18) . ?
P2 Cl1 2.0611(7) . ?
P2 P1 2.2497(6) . ?
P1 N1 1.6110(15) . ?
P1 N2 1.6184(14) . ?
P1 C1 1.8096(17) . ?
P1 Al1 2.5958(7) . ?
Al1 N1 1.9241(15) . ?
Al1 N2 1.9321(16) . ?
Al1 C22 1.956(2) . ?
Al1 C21 1.978(2) . ?
N2 C11 1.482(2) . ?
C1 C6 1.393(2) . ?
C1 C2 1.397(2) . ?
N1 C7 1.474(2) . ?
C7 C10 1.523(3) . ?
C7 C8 1.530(3) . ?
C7 C9 1.532(2) . ?
C5 C4 1.379(3) . ?
C5 C6 1.388(3) . ?
C5 H5 0.9300 . ?
C2 C3 1.382(3) . ?
C2 H2 0.9300 . ?
C15 C16 1.391(3) . ?
C15 C20 1.391(3) . ?
C20 C19 1.388(3) . ?
C20 H20 0.9299 . ?
C11 C12 1.525(3) . ?
C11 C14 1.527(3) . ?
C11 C13 1.536(3) . ?
C3 C4 1.385(3) . ?
C3 H3 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9599 . ?
C9 H9C 0.9601 . ?
C8 H8A 0.9599 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9601 . ?
C21 H21A 0.9601 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9601 . ?
C13 H13A 0.9601 . ?
C13 H13B 0.9599 . ?
C13 H13C 0.9600 . ?
C6 H6 0.9299 . ?
C10 H10A 0.9601 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9599 . ?
C22 H22A 0.9599 . ?
C22 H22B 0.9599 . ?
C22 H22C 0.9600 . ?
C4 H4 0.9300 . ?
C18 C19 1.376(4) . ?
C18 C17 1.380(4) . ?
C18 H18 0.9301 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9601 . ?
C16 C17 1.387(3) . ?
C16 H16 0.9299 . ?
C19 H19 0.9300 . ?
C12 H12A 0.9599 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9601 . ?
C17 H17 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 P2 Cl1 103.04(6) . . ?
C15 P2 P1 102.38(6) . . ?
Cl1 P2 P1 101.41(3) . . ?
N1 P1 N2 95.63(7) . . ?
N1 P1 C1 113.95(8) . . ?
N2 P1 C1 114.52(8) . . ?
N1 P1 P2 122.99(6) . . ?
N2 P1 P2 107.67(6) . . ?
C1 P1 P2 102.42(6) . . ?
N1 P1 Al1 47.68(5) . . ?
N2 P1 Al1 47.98(5) . . ?
C1 P1 Al1 126.53(6) . . ?
P2 P1 Al1 130.31(2) . . ?
N1 Al1 N2 76.71(6) . . ?
N1 Al1 C22 115.56(9) . . ?
N2 Al1 C22 117.99(9) . . ?
N1 Al1 C21 114.60(9) . . ?
N2 Al1 C21 113.41(9) . . ?
C22 Al1 C21 113.69(10) . . ?
N1 Al1 P1 38.25(4) . . ?
N2 Al1 P1 38.48(4) . . ?
C22 Al1 P1 125.88(7) . . ?
C21 Al1 P1 120.42(7) . . ?
C11 N2 P1 131.13(12) . . ?
C11 N2 Al1 131.48(11) . . ?
P1 N2 Al1 93.54(7) . . ?
C6 C1 C2 119.08(16) . . ?
C6 C1 P1 123.42(13) . . ?
C2 C1 P1 117.39(13) . . ?
C7 N1 P1 132.45(12) . . ?
C7 N1 Al1 132.52(11) . . ?
P1 N1 Al1 94.08(7) . . ?
N1 C7 C10 112.31(15) . . ?
N1 C7 C8 110.08(14) . . ?
C10 C7 C8 110.10(16) . . ?
N1 C7 C9 106.30(14) . . ?
C10 C7 C9 109.00(15) . . ?
C8 C7 C9 108.92(15) . . ?
C4 C5 C6 120.52(17) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.8 . . ?
C3 C2 C1 120.34(17) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C16 C15 C20 118.91(17) . . ?
C16 C15 P2 118.12(15) . . ?
C20 C15 P2 122.48(14) . . ?
C19 C20 C15 120.2(2) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 120.0 . . ?
N2 C11 C12 105.74(15) . . ?
N2 C11 C14 112.53(15) . . ?
C12 C11 C14 109.35(17) . . ?
N2 C11 C13 110.28(15) . . ?
C12 C11 C13 109.40(16) . . ?
C14 C11 C13 109.44(16) . . ?
C2 C3 C4 120.22(18) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 119.8 . . ?
C7 C9 H9A 109.4 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.2 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Al1 C21 H21A 109.5 . . ?
Al1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Al1 C21 H21C 109.4 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C13 H13A 109.4 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.4 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C6 C1 120.05(17) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 119.9 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.3 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.6 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Al1 C22 H22A 109.4 . . ?
Al1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Al1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C5 C4 C3 119.79(17) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.1 . . ?
C11 C14 H14A 109.6 . . ?
C11 C14 H14B 109.4 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.3 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.8 . . ?
C18 C19 C20 120.5(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.9 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.4 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.7 . . ?

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_ld150213Sn1
_database_code_depnum_ccdc_archive 'CCDC 2247156'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-03-07 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H44 Al N2 P Sn'
_chemical_formula_sum            'C34 H44 Al N2 P Sn'
_chemical_formula_weight         657.35

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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                   8.6830(5)
_cell_length_b                   21.2480(12)
_cell_length_c                   19.063(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.827(6)
_cell_angle_gamma                90
_cell_volume                     3241.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    50129
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_absorpt_coefficient_mu    0.889
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.144
1 0 0 0.075
0 -1 1 0.091
0 1 -1 0.117
0 1 1 0.144
0 -1 -1 0.105
0 1 0 0.148
0 -1 0 0.069
-1 0 -1 0.200


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            50129
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.917
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7308
_reflns_number_gt                6181
_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0175P)²+2.7483P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7308
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0577
_refine_ls_wR_factor_gt          0.0485
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.149
_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
Sn1 Sn 0.00565(2) 0.19744(2) 0.23207(2) 0.01640(4) Uani 1 1 d . . . . .
P1 P 0.15289(6) 0.09063(2) 0.27944(3) 0.01464(9) Uani 1 1 d . . . . .
Al1 Al 0.05193(7) -0.02462(3) 0.23983(3) 0.02043(12) Uani 1 1 d . . . . .
N2 N 0.04457(19) 0.04124(7) 0.30670(9) 0.0169(3) Uani 1 1 d . . . . .
N1 N 0.16791(19) 0.04378(7) 0.21503(9) 0.0187(3) Uani 1 1 d . . . . .
C27 C -0.0547(2) 0.24745(8) 0.31597(10) 0.0188(4) Uani 1 1 d . . . . .
C1 C 0.3532(2) 0.10645(9) 0.35691(10) 0.0173(4) Uani 1 1 d . . . . .
C7 C 0.2652(2) 0.04963(10) 0.16649(11) 0.0248(4) Uani 1 1 d . . . . .
C6 C 0.4373(2) 0.05541(10) 0.40102(11) 0.0244(4) Uani 1 1 d . . . . .
H6 H 0.392710 0.015155 0.389018 0.029 Uiso 1 1 d R U . . .
C15 C -0.2182(2) 0.17323(9) 0.13715(11) 0.0202(4) Uani 1 1 d . . . . .
C32 C 0.0682(3) 0.27678(10) 0.37741(11) 0.0256(4) Uani 1 1 d . . . . .
H32 H 0.179900 0.271893 0.384913 0.031 Uiso 1 1 d R U . . .
C31 C 0.0273(3) 0.31328(10) 0.42789(12) 0.0304(5) Uani 1 1 d . . . . .
H31 H 0.111124 0.332610 0.468736 0.036 Uiso 1 1 d R U . . .
C13 C 0.0478(3) 0.09248(10) 0.42434(11) 0.0243(4) Uani 1 1 d . . . . .
H13A H 0.155358 0.074524 0.453106 0.029 Uiso 1 1 d R U . . .
H13B H -0.014472 0.096204 0.456186 0.029 Uiso 1 1 d R U . . .
H13C H 0.061878 0.133394 0.406306 0.029 Uiso 1 1 d R U . . .
C14 C -0.0682(3) -0.01476(10) 0.38532(13) 0.0300(5) Uani 1 1 d . . . . .
H14A H -0.129346 -0.041078 0.342634 0.036 Uiso 1 1 d R U . . .
H14B H -0.128616 -0.011298 0.418004 0.036 Uiso 1 1 d R U . . .
H14C H 0.039554 -0.032958 0.413134 0.036 Uiso 1 1 d R U . . .
C8 C 0.3660(3) 0.10997(10) 0.18072(13) 0.0307(5) Uani 1 1 d . . . . .
H8A H 0.291268 0.145298 0.166767 0.037 Uiso 1 1 d R U . . .
H8B H 0.432808 0.110038 0.150707 0.037 Uiso 1 1 d R U . . .
H8C H 0.437408 0.112828 0.233677 0.037 Uiso 1 1 d R U . . .
C11 C -0.0468(2) 0.05025(9) 0.35669(10) 0.0189(4) Uani 1 1 d . . . . .
C24 C 0.3091(3) 0.33895(11) 0.12419(14) 0.0361(5) Uani 1 1 d . . . . .
H24 H 0.366754 0.364492 0.103012 0.043 Uiso 1 1 d R U . . .
C5 C 0.5863(3) 0.06426(11) 0.46265(12) 0.0292(5) Uani 1 1 d . . . . .
H5 H 0.641701 0.029911 0.491765 0.035 Uiso 1 1 d R U . . .
C4 C 0.6530(2) 0.12399(11) 0.48072(11) 0.0277(4) Uani 1 1 d . . . . .
H4 H 0.751854 0.129893 0.522981 0.033 Uiso 1 1 d R U . . .
C28 C -0.2208(2) 0.25540(10) 0.30707(12) 0.0249(4) Uani 1 1 d . . . . .
H28 H -0.305577 0.236221 0.266467 0.030 Uiso 1 1 d R U . . .
C20 C -0.3440(3) 0.21780(10) 0.10507(12) 0.0277(4) Uani 1 1 d . . . . .
H20 H -0.332975 0.257795 0.126294 0.033 Uiso 1 1 d R U . . .
C3 C 0.5735(3) 0.17450(11) 0.43652(12) 0.0289(4) Uani 1 1 d . . . . .
H3 H 0.620006 0.214509 0.447993 0.035 Uiso 1 1 d R U . . .
C33 C 0.1885(3) -0.09707(10) 0.29305(13) 0.0320(5) Uani 1 1 d . . . . .
H33A H 0.290743 -0.082322 0.331668 0.038 Uiso 1 1 d R U . . .
H33B H 0.213353 -0.122662 0.257288 0.038 Uiso 1 1 d R U . . .
H33C H 0.127933 -0.121582 0.316188 0.038 Uiso 1 1 d R U . . .
C21 C 0.1400(2) 0.26016(9) 0.18802(11) 0.0203(4) Uani 1 1 d . . . . .
C2 C 0.4229(2) 0.16564(9) 0.37457(11) 0.0243(4) Uani 1 1 d . . . . .
H2 H 0.368994 0.199878 0.344761 0.029 Uiso 1 1 d R U . . .
C17 C -0.3788(3) 0.09950(11) 0.03994(12) 0.0322(5) Uani 1 1 d . . . . .
H17 H -0.389523 0.059765 0.018093 0.039 Uiso 1 1 d R U . . .
C30 C -0.1374(3) 0.32118(11) 0.41785(13) 0.0315(5) Uani 1 1 d . . . . .
H30 H -0.164786 0.345914 0.451587 0.038 Uiso 1 1 d R U . . .
C25 C 0.1852(3) 0.29972(11) 0.07873(13) 0.0354(5) Uani 1 1 d . . . . .
H25 H 0.156496 0.299448 0.026378 0.043 Uiso 1 1 d R U . . .
C12 C -0.2188(2) 0.07818(10) 0.31111(12) 0.0256(4) Uani 1 1 d . . . . .
H12A H -0.205993 0.120118 0.295413 0.031 Uiso 1 1 d R U . . .
H12B H -0.282933 0.079388 0.342303 0.031 Uiso 1 1 d R U . . .
H12C H -0.275463 0.052658 0.267033 0.031 Uiso 1 1 d R U . . .
C26 C 0.1015(3) 0.26046(10) 0.11032(12) 0.0276(4) Uani 1 1 d . . . . .
H26 H 0.018061 0.233928 0.078868 0.033 Uiso 1 1 d R U . . .
C16 C -0.2378(3) 0.11401(10) 0.10427(12) 0.0261(4) Uani 1 1 d . . . . .
H16 H -0.155413 0.083703 0.125275 0.031 Uiso 1 1 d R U . . .
C22 C 0.2640(3) 0.30142(10) 0.23311(12) 0.0277(4) Uani 1 1 d . . . . .
H22 H 0.290400 0.302941 0.285254 0.033 Uiso 1 1 d R U . . .
C19 C -0.4857(3) 0.20273(11) 0.04158(13) 0.0324(5) Uani 1 1 d . . . . .
H19 H -0.569926 0.232453 0.020981 0.039 Uiso 1 1 d R U . . .
C29 C -0.2608(3) 0.29216(10) 0.35766(13) 0.0301(5) Uani 1 1 d . . . . .
H29 H -0.371914 0.297247 0.351084 0.036 Uiso 1 1 d R U . . .
C34 C -0.1624(3) -0.05000(10) 0.15975(12) 0.0312(5) Uani 1 1 d . . . . .
H34A H -0.193968 -0.090685 0.171596 0.037 Uiso 1 1 d R U . . .
H34B H -0.150758 -0.051805 0.111736 0.037 Uiso 1 1 d R U . . .
H34C H -0.247038 -0.019835 0.156846 0.037 Uiso 1 1 d R U . . .
C9 C 0.3828(3) -0.00659(11) 0.18309(17) 0.0434(6) Uani 1 1 d . . . . .
H9A H 0.451742 -0.007449 0.236477 0.052 Uiso 1 1 d R U . . .
H9B H 0.452262 -0.002949 0.154477 0.052 Uiso 1 1 d R U . . .
H9C H 0.318962 -0.044759 0.169127 0.052 Uiso 1 1 d R U . . .
C18 C -0.5024(3) 0.14389(12) 0.00873(12) 0.0322(5) Uani 1 1 d . . . . .
H18 H -0.596935 0.134149 -0.034206 0.039 Uiso 1 1 d R U . . .
C23 C 0.3483(3) 0.34014(11) 0.20145(14) 0.0360(5) Uani 1 1 d . . . . .
H23 H 0.431449 0.366958 0.232520 0.043 Uiso 1 1 d R U . . .
C10 C 0.1437(3) 0.04809(19) 0.08359(13) 0.0646(10) Uani 1 1 d . . . . .
H10A H 0.077451 0.010482 0.074124 0.078 Uiso 1 1 d R U . . .
H10B H 0.204991 0.048802 0.051144 0.078 Uiso 1 1 d R U . . .
H10C H 0.071951 0.084232 0.073274 0.078 Uiso 1 1 d 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
Sn1 C15 2.1418(18) . ?
Sn1 C21 2.1455(19) . ?
Sn1 C27 2.1473(18) . ?
Sn1 P1 2.5894(5) . ?
P1 N2 1.6233(15) . ?
P1 N1 1.6248(16) . ?
P1 C1 1.8240(18) . ?
P1 Al1 2.6118(7) . ?
Al1 N2 1.9106(16) . ?
Al1 N1 1.9286(17) . ?
Al1 C33 1.968(2) . ?
Al1 C34 1.970(2) . ?
N2 C11 1.470(2) . ?
N1 C7 1.480(2) . ?
C27 C32 1.389(3) . ?
C27 C28 1.396(3) . ?
C1 C2 1.379(3) . ?
C1 C6 1.393(3) . ?
C7 C8 1.516(3) . ?
C7 C10 1.522(3) . ?
C7 C9 1.523(3) . ?
C6 C5 1.382(3) . ?
C6 H6 0.9302 . ?
C15 C16 1.386(3) . ?
C15 C20 1.395(3) . ?
C32 C31 1.385(3) . ?
C32 H32 0.9300 . ?
C31 C30 1.378(3) . ?
C31 H31 0.9300 . ?
C13 C11 1.523(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9599 . ?
C14 C11 1.523(3) . ?
C14 H14A 0.9599 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9601 . ?
C8 H8A 0.9599 . ?
C8 H8B 0.9599 . ?
C8 H8C 0.9601 . ?
C11 C12 1.527(3) . ?
C24 C25 1.371(4) . ?
C24 C23 1.377(3) . ?
C24 H24 0.9300 . ?
C5 C4 1.382(3) . ?
C5 H5 0.9300 . ?
C4 C3 1.374(3) . ?
C4 H4 0.9300 . ?
C28 C29 1.386(3) . ?
C28 H28 0.9299 . ?
C20 C19 1.388(3) . ?
C20 H20 0.9301 . ?
C3 C2 1.394(3) . ?
C3 H3 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9599 . ?
C33 H33C 0.9602 . ?
C21 C26 1.386(3) . ?
C21 C22 1.396(3) . ?
C2 H2 0.9300 . ?
C17 C18 1.378(3) . ?
C17 C16 1.390(3) . ?
C17 H17 0.9299 . ?
C30 C29 1.375(3) . ?
C30 H30 0.9301 . ?
C25 C26 1.388(3) . ?
C25 H25 0.9301 . ?
C12 H12A 0.9601 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C26 H26 0.9299 . ?
C16 H16 0.9300 . ?
C22 C23 1.385(3) . ?
C22 H22 0.9300 . ?
C19 C18 1.381(3) . ?
C19 H19 0.9300 . ?
C29 H29 0.9300 . ?
C34 H34A 0.9599 . ?
C34 H34B 0.9599 . ?
C34 H34C 0.9601 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9601 . ?
C9 H9C 0.9601 . ?
C18 H18 0.9301 . ?
C23 H23 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9599 . ?
C10 H10C 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
C15 Sn1 C21 105.76(7) . . ?
C15 Sn1 C27 110.15(7) . . ?
C21 Sn1 C27 108.12(7) . . ?
C15 Sn1 P1 104.33(5) . . ?
C21 Sn1 P1 114.27(5) . . ?
C27 Sn1 P1 113.83(5) . . ?
N2 P1 N1 94.14(8) . . ?
N2 P1 C1 110.43(8) . . ?
N1 P1 C1 113.19(8) . . ?
N2 P1 Sn1 114.16(6) . . ?
N1 P1 Sn1 116.55(6) . . ?
C1 P1 Sn1 107.91(6) . . ?
N2 P1 Al1 46.79(6) . . ?
N1 P1 Al1 47.42(6) . . ?
C1 P1 Al1 120.97(6) . . ?
Sn1 P1 Al1 131.00(2) . . ?
N2 Al1 N1 76.55(7) . . ?
N2 Al1 C33 113.48(9) . . ?
N1 Al1 C33 116.65(9) . . ?
N2 Al1 C34 116.83(9) . . ?
N1 Al1 C34 116.27(9) . . ?
C33 Al1 C34 112.62(10) . . ?
N2 Al1 P1 38.26(5) . . ?
N1 Al1 P1 38.34(5) . . ?
C33 Al1 P1 121.13(7) . . ?
C34 Al1 P1 126.22(7) . . ?
C11 N2 P1 130.45(13) . . ?
C11 N2 Al1 133.96(12) . . ?
P1 N2 Al1 94.95(8) . . ?
C7 N1 P1 130.80(14) . . ?
C7 N1 Al1 134.05(13) . . ?
P1 N1 Al1 94.23(8) . . ?
C32 C27 C28 117.87(18) . . ?
C32 C27 Sn1 121.39(14) . . ?
C28 C27 Sn1 120.57(14) . . ?
C2 C1 C6 119.03(17) . . ?
C2 C1 P1 123.77(14) . . ?
C6 C1 P1 117.20(14) . . ?
N1 C7 C8 112.89(16) . . ?
N1 C7 C10 108.27(17) . . ?
C8 C7 C10 108.9(2) . . ?
N1 C7 C9 107.68(18) . . ?
C8 C7 C9 109.38(17) . . ?
C10 C7 C9 109.7(2) . . ?
C5 C6 C1 120.38(19) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C16 C15 C20 118.67(18) . . ?
C16 C15 Sn1 120.80(14) . . ?
C20 C15 Sn1 120.47(15) . . ?
C31 C32 C27 121.16(19) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.6 . . ?
C30 C31 C32 120.2(2) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 120.1 . . ?
C11 C13 H13A 109.6 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.4 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.2 . . ?
C11 C14 H14B 109.7 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C11 C14 106.63(15) . . ?
N2 C11 C13 112.12(15) . . ?
C14 C11 C13 109.36(16) . . ?
N2 C11 C12 109.66(15) . . ?
C14 C11 C12 109.13(16) . . ?
C13 C11 C12 109.86(16) . . ?
C25 C24 C23 119.7(2) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.1 . . ?
C4 C5 C6 120.02(19) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 119.8 . . ?
C3 C4 C5 120.15(19) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 119.8 . . ?
C29 C28 C27 120.64(19) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C19 C20 C15 120.3(2) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.9 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
Al1 C33 H33A 109.5 . . ?
Al1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Al1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C21 C22 117.66(18) . . ?
C26 C21 Sn1 118.58(15) . . ?
C22 C21 Sn1 123.76(15) . . ?
C1 C2 C3 120.56(19) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.8 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 119.8 . . ?
C29 C30 C31 119.5(2) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.2 . . ?
C24 C25 C26 120.4(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 119.6 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.6 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C21 C26 C25 121.1(2) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.5 . . ?
C15 C16 C17 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C23 C22 C21 121.1(2) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.4 . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C30 C29 C28 120.6(2) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.9 . . ?
Al1 C34 H34A 109.5 . . ?
Al1 C34 H34B 109.4 . . ?
H34A C34 H34B 109.5 . . ?
Al1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C7 C9 H9A 109.1 . . ?
C7 C9 H9B 109.7 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.6 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C17 C18 C19 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.2 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 119.8 . . ?
C7 C10 H10A 109.7 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.2 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_refine_diff_density_max         0.703
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_ld150223Te1
_database_code_depnum_ccdc_archive 'CCDC 2247155'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-03-07 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H65 Al N3 P Te'
_chemical_formula_sum            'C32 H65 Al N3 P Te'
_chemical_formula_weight         677.42

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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                   12.9731(13)
_cell_length_b                   16.3990(8)
_cell_length_c                   21.5490(12)
_cell_angle_alpha                90
_cell_angle_beta                 125.056(6)
_cell_angle_gamma                90
_cell_volume                     3752.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    26646
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_absorpt_coefficient_mu    0.881
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.186
0 -1 0 0.130
-1 0 0 0.120
1 0 0 0.110
1 0 -1 0.060
-1 0 1 0.027
-1 0 -1 0.194
0 0 1 0.127
-1 1 -1 0.184
1 -1 1 0.142
-1 -1 -1 0.162
1 1 1 0.181


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;


_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            26646
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.980
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8521
_reflns_number_gt                6192
_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+5.9214P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8521
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_restrained_S_all      1.194
_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
Te1 Te 0.49688(2) 0.35242(2) 0.03565(2) 0.03334(7) Uani 1 1 d . . . . .
P1 P 0.39517(7) 0.23724(4) 0.04733(4) 0.02164(16) Uani 1 1 d . . . . .
Al1 Al 0.15983(8) 0.19450(6) -0.03087(5) 0.0279(2) Uani 1 1 d . . . . .
N1 N 0.2808(2) 0.25388(14) 0.05695(13) 0.0237(5) Uani 1 1 d . . . . .
N2 N 0.3080(2) 0.17871(14) -0.02663(13) 0.0235(5) Uani 1 1 d . . . . .
N3 N 0.2276(2) 0.03372(14) 0.25982(13) 0.0254(5) Uani 1 1 d . . . . .
C1 C 0.5142(3) 0.17245(17) 0.12604(16) 0.0235(6) Uani 1 1 d . . . . .
C31 C 0.5488(3) 0.13986(19) 0.34163(18) 0.0317(7) Uani 1 1 d . . . . .
H31A H 0.521654 0.191578 0.349549 0.038 Uiso 1 1 d R U . . .
H31B H 0.540944 0.143298 0.294159 0.038 Uiso 1 1 d R U . . .
C21 C 0.1001(3) 0.06338(19) 0.19395(16) 0.0284(7) Uani 1 1 d . . . . .
H21A H 0.038209 0.022129 0.183117 0.034 Uiso 1 1 d R U . . .
H21B H 0.101819 0.067629 0.149667 0.034 Uiso 1 1 d R U . . .
C5 C 0.5600(3) 0.0424(2) 0.18941(18) 0.0329(7) Uani 1 1 d . . . . .
H5 H 0.533072 -0.008544 0.193612 0.040 Uiso 1 1 d R U . . .
C29 C 0.3278(3) 0.09331(18) 0.27263(17) 0.0268(6) Uani 1 1 d . . . . .
H29A H 0.322279 0.097897 0.225927 0.032 Uiso 1 1 d R U . . .
H29B H 0.308529 0.146507 0.283207 0.032 Uiso 1 1 d R U . . .
C19 C 0.2672(3) -0.14039(19) 0.15215(18) 0.0357(7) Uani 1 1 d . . . . .
H19A H 0.186047 -0.164862 0.133113 0.043 Uiso 1 1 d R U . . .
H19B H 0.331418 -0.172442 0.195083 0.043 Uiso 1 1 d R U . . .
C17 C 0.2501(3) -0.05119(18) 0.24110(17) 0.0278(7) Uani 1 1 d . . . . .
H17A H 0.178798 -0.085504 0.227020 0.033 Uiso 1 1 d R U . . .
H17B H 0.323958 -0.074204 0.286490 0.033 Uiso 1 1 d R U . . .
C3 C 0.7236(3) 0.1402(2) 0.23313(19) 0.0419(8) Uani 1 1 d . . . . .
H3 H 0.807276 0.155585 0.266980 0.050 Uiso 1 1 d R U . . .
C4 C 0.6847(3) 0.0646(2) 0.23938(18) 0.0372(8) Uani 1 1 d . . . . .
H4 H 0.742117 0.028559 0.276879 0.045 Uiso 1 1 d R U . . .
C18 C 0.2686(3) -0.05408(19) 0.17782(18) 0.0322(7) Uani 1 1 d . . . . .
H18A H 0.202732 -0.022533 0.135144 0.039 Uiso 1 1 d R U . . .
H18B H 0.348752 -0.029133 0.195344 0.039 Uiso 1 1 d R U . . .
C6 C 0.4756(3) 0.09586(19) 0.13366(17) 0.0295(7) Uani 1 1 d . . . . .
H6 H 0.391724 0.080476 0.100400 0.035 Uiso 1 1 d R U . . .
C11 C 0.3373(3) 0.1395(2) -0.07576(17) 0.0334(7) Uani 1 1 d . . . . .
C22 C 0.0548(3) 0.1440(2) 0.20431(17) 0.0313(7) Uani 1 1 d . . . . .
H22A H 0.057234 0.142410 0.250150 0.038 Uiso 1 1 d R U . . .
H22B H 0.110164 0.187320 0.209580 0.038 Uiso 1 1 d R U . . .
C2 C 0.6387(3) 0.1937(2) 0.17665(18) 0.0348(7) Uani 1 1 d . . . . .
H2 H 0.666225 0.244757 0.173137 0.042 Uiso 1 1 d R U . . .
C30 C 0.4627(3) 0.07271(19) 0.33599(17) 0.0313(7) Uani 1 1 d . . . . .
H30A H 0.486032 0.021013 0.325429 0.038 Uiso 1 1 d R U . . .
H30B H 0.470942 0.067783 0.383499 0.038 Uiso 1 1 d R U . . .
C27 C 0.1466(3) -0.0150(3) 0.4027(2) 0.0452(9) Uani 1 1 d . . . . .
H27A H 0.177336 0.037657 0.427090 0.054 Uiso 1 1 d R U . . .
H27B H 0.212446 -0.054733 0.433280 0.054 Uiso 1 1 d R U . . .
C10 C 0.2285(4) 0.39409(19) 0.0709(2) 0.0412(8) Uani 1 1 d . . . . .
H10A H 0.289286 0.417788 0.064370 0.049 Uiso 1 1 d R U . . .
H10B H 0.217976 0.428688 0.102870 0.049 Uiso 1 1 d R U . . .
H10C H 0.149376 0.388508 0.022450 0.049 Uiso 1 1 d R U . . .
C7 C 0.2742(3) 0.31005(18) 0.10767(18) 0.0300(7) Uani 1 1 d . . . . .
C25 C 0.2330(3) 0.02894(19) 0.33227(16) 0.0286(7) Uani 1 1 d . . . . .
H25A H 0.239129 0.084116 0.350312 0.034 Uiso 1 1 d R U . . .
H25B H 0.309479 0.000536 0.370492 0.034 Uiso 1 1 d R U . . .
C20 C 0.2904(4) -0.1422(2) 0.0910(2) 0.0514(10) Uani 1 1 d . . . . .
H20A H 0.232223 -0.106171 0.050596 0.062 Uiso 1 1 d R U . . .
H20B H 0.278363 -0.196721 0.071686 0.062 Uiso 1 1 d R U . . .
H20C H 0.375013 -0.124971 0.111646 0.062 Uiso 1 1 d R U . . .
C26 C 0.1230(3) -0.0125(2) 0.32581(18) 0.0361(8) Uani 1 1 d . . . . .
H26A H 0.046186 0.017791 0.291205 0.043 Uiso 1 1 d R U . . .
H26B H 0.112806 -0.067129 0.305875 0.043 Uiso 1 1 d R U . . .
C12 C 0.4753(3) 0.1156(2) -0.0333(2) 0.0428(9) Uani 1 1 d . . . . .
H12A H 0.526575 0.163852 -0.015153 0.051 Uiso 1 1 d R U . . .
H12B H 0.489055 0.086372 -0.066513 0.051 Uiso 1 1 d R U . . .
H12C H 0.497495 0.081572 0.008947 0.051 Uiso 1 1 d R U . . .
C9 C 0.1788(4) 0.2745(2) 0.1201(2) 0.0449(9) Uani 1 1 d . . . . .
H9A H 0.099153 0.268451 0.072056 0.054 Uiso 1 1 d R U . . .
H9B H 0.169603 0.310761 0.151646 0.054 Uiso 1 1 d R U . . .
H9C H 0.207263 0.222271 0.144356 0.054 Uiso 1 1 d R U . . .
C16 C 0.0928(3) 0.0967(2) -0.0114(2) 0.0426(9) Uani 1 1 d . . . . .
H16A H 0.160849 0.067807 0.031535 0.051 Uiso 1 1 d R U . . .
H16B H 0.052529 0.061857 -0.055145 0.051 Uiso 1 1 d R U . . .
H16C H 0.032729 0.112807 -0.001215 0.051 Uiso 1 1 d R U . . .
C28 C 0.0333(4) -0.0385(3) 0.4020(2) 0.0514(10) Uani 1 1 d . . . . .
H28A H -0.024786 0.006330 0.382222 0.062 Uiso 1 1 d R U . . .
H28B H 0.059074 -0.050580 0.452562 0.062 Uiso 1 1 d R U . . .
H28C H -0.006746 -0.085520 0.370362 0.062 Uiso 1 1 d R U . . .
C15 C 0.0286(3) 0.2603(2) -0.1179(2) 0.0460(9) Uani 1 1 d . . . . .
H15A H -0.025737 0.284024 -0.106006 0.055 Uiso 1 1 d R U . . .
H15B H -0.019837 0.225864 -0.161636 0.055 Uiso 1 1 d R U . . .
H15C H 0.067533 0.302805 -0.128306 0.055 Uiso 1 1 d R U . . .
C23 C -0.0779(3) 0.1613(2) 0.1365(2) 0.0500(10) Uani 1 1 d . . . . .
H23A H -0.081488 0.155940 0.090491 0.060 Uiso 1 1 d R U . . .
H23B H -0.133858 0.120680 0.134851 0.060 Uiso 1 1 d R U . . .
C32 C 0.6855(3) 0.1256(2) 0.4057(2) 0.0454(9) Uani 1 1 d . . . . .
H32A H 0.694513 0.124975 0.453159 0.055 Uiso 1 1 d R U . . .
H32B H 0.735883 0.168715 0.406069 0.055 Uiso 1 1 d R U . . .
H32C H 0.712713 0.074305 0.398409 0.055 Uiso 1 1 d R U . . .
C8 C 0.4009(4) 0.3184(2) 0.18434(19) 0.0461(9) Uani 1 1 d . . . . .
H8A H 0.431680 0.265479 0.206370 0.055 Uiso 1 1 d R U . . .
H8B H 0.390640 0.351110 0.217410 0.055 Uiso 1 1 d R U . . .
H8C H 0.460030 0.344249 0.177410 0.055 Uiso 1 1 d R U . . .
C24 C -0.1239(4) 0.2445(3) 0.1390(3) 0.0624(12) Uani 1 1 d . . . . .
H24A H -0.121425 0.250109 0.184156 0.075 Uiso 1 1 d R U . . .
H24B H -0.208795 0.251639 0.095316 0.075 Uiso 1 1 d R U . . .
H24C H -0.070805 0.285129 0.138736 0.075 Uiso 1 1 d R U . . .
C13 C 0.2565(4) 0.0624(2) -0.1072(2) 0.0544(10) Uani 1 1 d . . . . .
H13A H 0.277364 0.026626 -0.066238 0.065 Uiso 1 1 d R U . . .
H13B H 0.272054 0.035156 -0.140488 0.065 Uiso 1 1 d R U . . .
H13C H 0.169124 0.077096 -0.134838 0.065 Uiso 1 1 d R U . . .
C14 C 0.3030(4) 0.1961(3) -0.1412(2) 0.0569(11) Uani 1 1 d . . . . .
H14A H 0.214213 0.207080 -0.171221 0.068 Uiso 1 1 d R U . . .
H14B H 0.324944 0.170700 -0.172281 0.068 Uiso 1 1 d R U . . .
H14C H 0.348644 0.246280 -0.121091 0.068 Uiso 1 1 d 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
Te1 P1 2.3986(8) . ?
P1 N2 1.634(2) . ?
P1 N1 1.635(2) . ?
P1 C1 1.839(3) . ?
P1 Al1 2.5965(12) . ?
Al1 N2 1.889(2) . ?
Al1 N1 1.892(3) . ?
Al1 C15 1.978(3) . ?
Al1 C16 1.981(3) . ?
N1 C7 1.469(4) . ?
N2 C11 1.463(4) . ?
N3 C21 1.513(4) . ?
N3 C29 1.520(4) . ?
N3 C17 1.524(4) . ?
N3 C25 1.524(4) . ?
C1 C2 1.377(4) . ?
C1 C6 1.397(4) . ?
C31 C32 1.514(4) . ?
C31 C30 1.522(4) . ?
C31 H31A 0.9701 . ?
C31 H31B 0.9699 . ?
C21 C22 1.515(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9699 . ?
C5 C6 1.378(4) . ?
C5 C4 1.381(4) . ?
C5 H5 0.9299 . ?
C29 C30 1.516(4) . ?
C29 H29A 0.9699 . ?
C29 H29B 0.9701 . ?
C19 C20 1.512(5) . ?
C19 C18 1.516(4) . ?
C19 H19A 0.9701 . ?
C19 H19B 0.9700 . ?
C17 C18 1.515(4) . ?
C17 H17A 0.9701 . ?
C17 H17B 0.9700 . ?
C3 C4 1.375(5) . ?
C3 C2 1.387(5) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C18 H18A 0.9699 . ?
C18 H18B 0.9698 . ?
C6 H6 0.9299 . ?
C11 C12 1.522(5) . ?
C11 C14 1.525(5) . ?
C11 C13 1.530(5) . ?
C22 C23 1.513(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9699 . ?
C2 H2 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C27 C26 1.503(4) . ?
C27 C28 1.510(5) . ?
C27 H27A 0.9701 . ?
C27 H27B 0.9700 . ?
C10 C7 1.529(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9601 . ?
C10 H10C 0.9600 . ?
C7 C9 1.525(4) . ?
C7 C8 1.526(5) . ?
C25 C26 1.513(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9699 . ?
C20 H20A 0.9601 . ?
C20 H20B 0.9599 . ?
C20 H20C 0.9601 . ?
C26 H26A 0.9701 . ?
C26 H26B 0.9699 . ?
C12 H12A 0.9599 . ?
C12 H12B 0.9599 . ?
C12 H12C 0.9602 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9599 . ?
C9 H9C 0.9600 . ?
C16 H16A 0.9601 . ?
C16 H16B 0.9602 . ?
C16 H16C 0.9598 . ?
C28 H28A 0.9601 . ?
C28 H28B 0.9601 . ?
C28 H28C 0.9599 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9599 . ?
C15 H15C 0.9601 . ?
C23 C24 1.503(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C32 H32A 0.9601 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C8 H8A 0.9599 . ?
C8 H8B 0.9599 . ?
C8 H8C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C13 H13A 0.9601 . ?
C13 H13B 0.9601 . ?
C13 H13C 0.9599 . ?
C14 H14A 0.9601 . ?
C14 H14B 0.9599 . ?
C14 H14C 0.9601 . ?

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 92.97(12) . . ?
N2 P1 C1 107.71(13) . . ?
N1 P1 C1 108.79(13) . . ?
N2 P1 Te1 118.32(9) . . ?
N1 P1 Te1 118.42(9) . . ?
C1 P1 Te1 109.30(9) . . ?
N2 P1 Al1 46.48(9) . . ?
N1 P1 Al1 46.59(9) . . ?
C1 P1 Al1 119.61(10) . . ?
Te1 P1 Al1 131.08(4) . . ?
N2 Al1 N1 77.64(10) . . ?
N2 Al1 C15 114.74(14) . . ?
N1 Al1 C15 115.81(14) . . ?
N2 Al1 C16 115.92(14) . . ?
N1 Al1 C16 114.68(14) . . ?
C15 Al1 C16 113.51(16) . . ?
N2 Al1 P1 38.84(7) . . ?
N1 Al1 P1 38.88(7) . . ?
C15 Al1 P1 121.27(12) . . ?
C16 Al1 P1 125.22(11) . . ?
C7 N1 P1 130.1(2) . . ?
C7 N1 Al1 134.25(19) . . ?
P1 N1 Al1 94.53(12) . . ?
C11 N2 P1 130.0(2) . . ?
C11 N2 Al1 134.8(2) . . ?
P1 N2 Al1 94.67(12) . . ?
C21 N3 C29 108.9(2) . . ?
C21 N3 C17 108.5(2) . . ?
C29 N3 C17 111.2(2) . . ?
C21 N3 C25 111.1(2) . . ?
C29 N3 C25 108.4(2) . . ?
C17 N3 C25 108.7(2) . . ?
C2 C1 C6 118.1(3) . . ?
C2 C1 P1 124.5(2) . . ?
C6 C1 P1 117.4(2) . . ?
C32 C31 C30 112.5(3) . . ?
C32 C31 H31A 109.1 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 109.2 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 107.8 . . ?
N3 C21 C22 116.7(2) . . ?
N3 C21 H21A 108.0 . . ?
C22 C21 H21A 107.9 . . ?
N3 C21 H21B 108.4 . . ?
C22 C21 H21B 108.2 . . ?
H21A C21 H21B 107.3 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 119.9 . . ?
C30 C29 N3 116.4(2) . . ?
C30 C29 H29A 108.1 . . ?
N3 C29 H29A 108.4 . . ?
C30 C29 H29B 108.0 . . ?
N3 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?
C20 C19 C18 111.7(3) . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19B 109.2 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.0 . . ?
C18 C17 N3 114.9(2) . . ?
C18 C17 H17A 108.4 . . ?
N3 C17 H17A 108.7 . . ?
C18 C17 H17B 108.6 . . ?
N3 C17 H17B 108.5 . . ?
H17A C17 H17B 107.6 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.3 . . ?
C17 C18 C19 112.5(3) . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.0 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.9 . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.6 . . ?
N2 C11 C12 112.5(3) . . ?
N2 C11 C14 110.0(3) . . ?
C12 C11 C14 109.3(3) . . ?
N2 C11 C13 106.7(3) . . ?
C12 C11 C13 108.9(3) . . ?
C14 C11 C13 109.4(3) . . ?
C23 C22 C21 110.1(3) . . ?
C23 C22 H22A 110.0 . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.1 . . ?
C1 C2 C3 120.9(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.5 . . ?
C29 C30 C31 109.0(2) . . ?
C29 C30 H30A 109.7 . . ?
C31 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
C31 C30 H30B 110.2 . . ?
H30A C30 H30B 108.3 . . ?
C26 C27 C28 114.5(3) . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27B 108.1 . . ?
C28 C27 H27B 108.0 . . ?
H27A C27 H27B 107.6 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.4 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C7 C9 106.9(3) . . ?
N1 C7 C8 112.1(3) . . ?
C9 C7 C8 108.8(3) . . ?
N1 C7 C10 110.6(2) . . ?
C9 C7 C10 108.8(3) . . ?
C8 C7 C10 109.6(3) . . ?
C26 C25 N3 116.3(2) . . ?
C26 C25 H25A 108.1 . . ?
N3 C25 H25A 107.9 . . ?
C26 C25 H25B 108.3 . . ?
N3 C25 H25B 108.5 . . ?
H25A C25 H25B 107.4 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.7 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C27 C26 C25 109.1(3) . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26A 109.8 . . ?
C27 C26 H26B 110.6 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.2 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C9 H9A 109.2 . . ?
C7 C9 H9B 109.4 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.8 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Al1 C16 H16A 109.3 . . ?
Al1 C16 H16B 109.3 . . ?
H16A C16 H16B 109.5 . . ?
Al1 C16 H16C 109.8 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.9 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Al1 C15 H15A 109.4 . . ?
Al1 C15 H15B 109.4 . . ?
H15A C15 H15B 109.5 . . ?
Al1 C15 H15C 109.6 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C24 C23 C22 113.0(3) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 108.7 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.8 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.3 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C23 C24 H24A 109.8 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.2 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C13 H13A 109.8 . . ?
C11 C13 H13B 109.3 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.4 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.7 . . ?
C11 C14 H14B 109.6 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.1 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_refine_diff_density_max         0.685
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_ld150223Al1
_database_code_depnum_ccdc_archive 'CCDC 2247159'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H39 Al N2 P2'
_chemical_formula_sum            'C28 H39 Al N2 P2'
_chemical_formula_weight         492.53

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'
Al Al 0.0645 0.0514 '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                   16.4341(13)
_cell_length_b                   10.0630(10)
_cell_length_c                   18.1930(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.016(5)
_cell_angle_gamma                90
_cell_volume                     2844.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    25036
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.202
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.276
0 1 0 0.216
-1 -1 0 0.211
0 0 -1 0.035
0 0 1 0.081
1 0 0 0.199
-1 0 1 0.235


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;


_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            25036
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.303
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6414
_reflns_number_gt                4416
_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0209P)²+4.2690P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6414
_refine_ls_number_parameters     302
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1321
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.22316(4) 0.23098(7) 0.93000(4) 0.02024(15) Uani 1 1 d . . . . .
P2 P 0.26233(5) 0.14792(8) 1.05017(4) 0.02537(17) Uani 1 1 d . . . . .
Al1 Al 0.19970(5) 0.13105(9) 0.79292(5) 0.0261(2) Uani 1 1 d . . . . .
C27 C 0.1412(2) 0.2350(4) 0.69916(17) 0.0411(8) Uani 1 1 d . . . . .
H27A H 0.0915 0.1871 0.6677 0.049 Uiso 1 1 d R U . . .
H27B H 0.1798 0.2492 0.6702 0.049 Uiso 1 1 d R U . . .
H27C H 0.1236 0.3191 0.7138 0.049 Uiso 1 1 d R U . . .
N1 N 0.28283(13) 0.2291(2) 0.87487(12) 0.0215(5) Uani 1 1 d . . . . .
N2 N 0.14713(14) 0.1414(2) 0.87236(12) 0.0247(5) Uani 1 1 d . . . . .
C1 C 0.18584(17) 0.3959(3) 0.94450(16) 0.0257(6) Uani 1 1 d . . . . .
C15 C 0.36695(18) 0.2233(3) 1.10178(14) 0.0257(6) Uani 1 1 d . . . . .
C21 C 0.28862(18) -0.0259(3) 1.03965(15) 0.0257(6) Uani 1 1 d . . . . .
C26 C 0.31587(19) -0.0795(3) 0.98134(17) 0.0298(6) Uani 1 1 d . . . . .
H26 H 0.3213 -0.0251 0.9418 0.036 Uiso 1 1 d R U . . .
C16 C 0.3685(2) 0.3523(3) 1.13034(15) 0.0286(6) Uani 1 1 d . . . . .
H16 H 0.3173 0.3997 1.1193 0.034 Uiso 1 1 d R U . . .
C22 C 0.2813(2) -0.1107(3) 1.09801(17) 0.0367(7) Uani 1 1 d . . . . .
H22 H 0.2623 -0.0777 1.1373 0.044 Uiso 1 1 d R U . . .
C7 C 0.36948(17) 0.2803(3) 0.88119(15) 0.0261(6) Uani 1 1 d . . . . .
C8 C 0.3988(2) 0.3934(3) 0.93910(17) 0.0339(7) Uani 1 1 d . . . . .
H8A H 0.3574 0.4642 0.9248 0.041 Uiso 1 1 d R U . . .
H8B H 0.4537 0.4255 0.9389 0.041 Uiso 1 1 d R U . . .
H8C H 0.4036 0.3623 0.9903 0.041 Uiso 1 1 d R U . . .
C6 C 0.1769(2) 0.4900(3) 0.88600(18) 0.0334(7) Uani 1 1 d . . . . .
H6 H 0.1976 0.4715 0.8452 0.040 Uiso 1 1 d R U . . .
C20 C 0.44444(19) 0.1534(3) 1.12066(16) 0.0310(6) Uani 1 1 d . . . . .
H20 H 0.4446 0.0671 1.1026 0.037 Uiso 1 1 d R U . . .
C9 C 0.3632(2) 0.3320(3) 0.80041(17) 0.0383(8) Uani 1 1 d . . . . .
H9A H 0.3444 0.2615 0.7632 0.046 Uiso 1 1 d R U . . .
H9B H 0.4187 0.3630 0.8011 0.046 Uiso 1 1 d R U . . .
H9C H 0.3226 0.4039 0.7864 0.046 Uiso 1 1 d R U . . .
C2 C 0.15437(19) 0.4266(3) 1.00492(18) 0.0358(7) Uani 1 1 d . . . . .
H2 H 0.1599 0.3652 1.0444 0.043 Uiso 1 1 d R U . . .
C18 C 0.5210(2) 0.3401(3) 1.19335(18) 0.0405(8) Uani 1 1 d . . . . .
H18 H 0.5723 0.3789 1.2239 0.049 Uiso 1 1 d R U . . .
C11 C 0.05845(18) 0.1118(3) 0.87004(18) 0.0339(7) Uani 1 1 d D . . . .
C17 C 0.4451(2) 0.4107(3) 1.17505(17) 0.0377(7) Uani 1 1 d . . . . .
H17 H 0.4452 0.4975 1.1925 0.045 Uiso 1 1 d R U . . .
C28 C 0.2361(2) -0.0450(3) 0.76665(19) 0.0423(8) Uani 1 1 d . . . . .
H28A H 0.2606 -0.0957 0.8134 0.051 Uiso 1 1 d R U . . .
H28B H 0.2782 -0.0336 0.7410 0.051 Uiso 1 1 d R U . . .
H28C H 0.1870 -0.0912 0.7327 0.051 Uiso 1 1 d R U . . .
C10 C 0.43425(19) 0.1669(3) 0.9030(2) 0.0426(8) Uani 1 1 d . . . . .
H10A H 0.4399 0.1358 0.9543 0.051 Uiso 1 1 d R U . . .
H10B H 0.4890 0.1978 0.9017 0.051 Uiso 1 1 d R U . . .
H10C H 0.4146 0.0954 0.8665 0.051 Uiso 1 1 d R U . . .
C25 C 0.3354(2) -0.2135(3) 0.98130(18) 0.0346(7) Uani 1 1 d . . . . .
H25 H 0.3530 -0.2485 0.9416 0.042 Uiso 1 1 d R U . . .
C19 C 0.5204(2) 0.2115(3) 1.16632(19) 0.0392(7) Uani 1 1 d . . . . .
H19 H 0.5714 0.1635 1.1788 0.047 Uiso 1 1 d R U . . .
C3 C 0.1151(2) 0.5476(4) 1.0070(2) 0.0483(9) Uani 1 1 d . . . . .
H3 H 0.0936 0.5673 1.0472 0.058 Uiso 1 1 d R U . . .
C24 C 0.3291(2) -0.2951(3) 1.03985(19) 0.0412(8) Uani 1 1 d . . . . .
H24 H 0.3429 -0.3848 1.0401 0.049 Uiso 1 1 d R U . . .
C23 C 0.3022(2) -0.2442(3) 1.09800(19) 0.0455(9) Uani 1 1 d . . . . .
H23 H 0.2982 -0.2995 1.1376 0.055 Uiso 1 1 d R U . . .
C5 C 0.1379(2) 0.6111(3) 0.8882(2) 0.0473(9) Uani 1 1 d . . . . .
H5 H 0.1323 0.6730 0.8489 0.057 Uiso 1 1 d R U . . .
C4 C 0.1070(2) 0.6395(4) 0.9484(2) 0.0537(10) Uani 1 1 d . . . . .
H4 H 0.0812 0.7214 0.9495 0.064 Uiso 1 1 d R U . . .
C14 C 0.0518(3) 0.0738(6) 0.9464(3) 0.0500(7) Uani 0.731(4) 1 d D . P A 1
H14A H 0.0904 0.0016 0.9677 0.075 Uiso 0.731(4) 1 calc R U P A 1
H14B H -0.0062 0.0467 0.9399 0.075 Uiso 0.731(4) 1 calc R U P A 1
H14C H 0.0667 0.1484 0.9810 0.075 Uiso 0.731(4) 1 calc R U P A 1
C13 C 0.0027(3) 0.2366(5) 0.8372(3) 0.0500(7) Uani 0.731(4) 1 d D . P A 1
H13A H 0.0213 0.3090 0.8732 0.075 Uiso 0.731(4) 1 calc R U P A 1
H13B H -0.0566 0.2172 0.8298 0.075 Uiso 0.731(4) 1 calc R U P A 1
H13C H 0.0090 0.2608 0.7883 0.075 Uiso 0.731(4) 1 calc R U P A 1
C12 C 0.0282(3) 0.0000(6) 0.8105(3) 0.0500(7) Uani 0.731(4) 1 d D . P A 1
H12A H 0.0320 0.0287 0.7614 0.075 Uiso 0.731(4) 1 calc R U P A 1
H12B H -0.0304 -0.0221 0.8046 0.075 Uiso 0.731(4) 1 calc R U P A 1
H12C H 0.0639 -0.0767 0.8281 0.075 Uiso 0.731(4) 1 calc R U P A 1
C14A C 0.0639(8) -0.0305(13) 0.9067(8) 0.0500(7) Uani 0.269(4) 1 d D . P A 2
H14D H 0.0882 -0.0913 0.8789 0.075 Uiso 0.269(4) 1 calc R U P A 2
H14E H 0.0072 -0.0598 0.9034 0.075 Uiso 0.269(4) 1 calc R U P A 2
H14F H 0.0995 -0.0275 0.9603 0.075 Uiso 0.269(4) 1 calc R U P A 2
C12A C -0.0048(8) 0.1053(16) 0.7907(7) 0.0500(7) Uani 0.269(4) 1 d D . P A 2
H12D H -0.0108 0.1916 0.7671 0.075 Uiso 0.269(4) 1 calc R U P A 2
H12E H -0.0595 0.0768 0.7935 0.075 Uiso 0.269(4) 1 calc R U P A 2
H12F H 0.0148 0.0432 0.7601 0.075 Uiso 0.269(4) 1 calc R U P A 2
C13A C 0.0225(8) 0.1957(14) 0.9235(8) 0.0500(7) Uani 0.269(4) 1 d D . P A 2
H13D H 0.0628 0.1951 0.9754 0.075 Uiso 0.269(4) 1 calc R U P A 2
H13E H -0.0312 0.1587 0.9238 0.075 Uiso 0.269(4) 1 calc R U P A 2
H13F H 0.0136 0.2854 0.9046 0.075 Uiso 0.269(4) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.615(2) . ?
P1 N2 1.619(2) . ?
P1 C1 1.818(3) . ?
P1 P2 2.2306(10) . ?
P1 Al1 2.5986(10) . ?
P2 C21 1.827(3) . ?
P2 C15 1.833(3) . ?
Al1 N2 1.913(2) . ?
Al1 N1 1.933(2) . ?
Al1 C27 1.965(3) . ?
Al1 C28 1.978(3) . ?
C27 H27A 0.9606 . ?
C27 H27B 0.9588 . ?
C27 H27C 0.9594 . ?
N1 C7 1.483(3) . ?
N2 C11 1.474(3) . ?
C1 C2 1.393(4) . ?
C1 C6 1.396(4) . ?
C15 C16 1.395(4) . ?
C15 C20 1.396(4) . ?
C21 C26 1.388(4) . ?
C21 C22 1.397(4) . ?
C26 C25 1.386(4) . ?
C26 H26 0.9303 . ?
C16 C17 1.386(4) . ?
C16 H16 0.9305 . ?
C22 C23 1.387(5) . ?
C22 H22 0.9297 . ?
C7 C8 1.519(4) . ?
C7 C10 1.522(4) . ?
C7 C9 1.531(4) . ?
C8 H8A 0.9606 . ?
C8 H8B 0.9594 . ?
C8 H8C 0.9612 . ?
C6 C5 1.383(4) . ?
C6 H6 0.9305 . ?
C20 C19 1.383(4) . ?
C20 H20 0.9292 . ?
C9 H9A 0.9594 . ?
C9 H9B 0.9601 . ?
C9 H9C 0.9606 . ?
C2 C3 1.384(5) . ?
C2 H2 0.9295 . ?
C18 C17 1.379(5) . ?
C18 C19 1.384(5) . ?
C18 H18 0.9307 . ?
C11 C14 1.479(6) . ?
C11 C12A 1.480(11) . ?
C11 C12 1.528(6) . ?
C11 C13A 1.543(12) . ?
C11 C13 1.555(6) . ?
C11 C14A 1.570(12) . ?
C17 H17 0.9295 . ?
C28 H28A 0.9599 . ?
C28 H28B 0.9598 . ?
C28 H28C 0.9609 . ?
C10 H10A 0.9596 . ?
C10 H10B 0.9603 . ?
C10 H10C 0.9607 . ?
C25 C24 1.375(4) . ?
C25 H25 0.9303 . ?
C19 H19 0.9291 . ?
C3 C4 1.385(6) . ?
C3 H3 0.9314 . ?
C24 C23 1.372(5) . ?
C24 H24 0.9304 . ?
C23 H23 0.9295 . ?
C5 C4 1.379(5) . ?
C5 H5 0.9299 . ?
C4 H4 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 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 95.05(11) . . ?
N1 P1 C1 113.72(13) . . ?
N2 P1 C1 112.14(12) . . ?
N1 P1 P2 124.38(9) . . ?
N2 P1 P2 109.97(9) . . ?
C1 P1 P2 101.72(9) . . ?
N1 P1 Al1 47.92(8) . . ?
N2 P1 Al1 47.23(8) . . ?
C1 P1 Al1 122.75(9) . . ?
P2 P1 Al1 134.50(4) . . ?
C21 P2 C15 103.61(13) . . ?
C21 P2 P1 104.99(9) . . ?
C15 P2 P1 105.66(9) . . ?
N2 Al1 N1 76.66(9) . . ?
N2 Al1 C27 114.42(13) . . ?
N1 Al1 C27 114.88(14) . . ?
N2 Al1 C28 118.53(14) . . ?
N1 Al1 C28 116.78(12) . . ?
C27 Al1 C28 111.60(15) . . ?
N2 Al1 P1 38.40(7) . . ?
N1 Al1 P1 38.33(6) . . ?
C27 Al1 P1 120.32(11) . . ?
C28 Al1 P1 128.07(11) . . ?
Al1 C27 H27A 109.3 . . ?
Al1 C27 H27B 109.4 . . ?
H27A C27 H27B 109.4 . . ?
Al1 C27 H27C 109.6 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C7 N1 P1 135.22(18) . . ?
C7 N1 Al1 131.03(17) . . ?
P1 N1 Al1 93.75(11) . . ?
C11 N2 P1 132.7(2) . . ?
C11 N2 Al1 130.76(18) . . ?
P1 N2 Al1 94.38(11) . . ?
C2 C1 C6 118.5(3) . . ?
C2 C1 P1 123.1(2) . . ?
C6 C1 P1 117.8(2) . . ?
C16 C15 C20 118.2(3) . . ?
C16 C15 P2 118.4(2) . . ?
C20 C15 P2 123.1(2) . . ?
C26 C21 C22 118.2(3) . . ?
C26 C21 P2 126.8(2) . . ?
C22 C21 P2 115.0(2) . . ?
C21 C26 C25 120.7(3) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.5 . . ?
C17 C16 C15 121.0(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.4 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 120.0 . . ?
N1 C7 C8 113.2(2) . . ?
N1 C7 C10 109.4(2) . . ?
C8 C7 C10 110.1(3) . . ?
N1 C7 C9 106.3(2) . . ?
C8 C7 C9 108.5(2) . . ?
C10 C7 C9 109.1(3) . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.6 . . ?
H8A C8 H8C 109.3 . . ?
H8B C8 H8C 109.4 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.8 . . ?
C19 C20 C15 120.5(3) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 119.5 . . ?
C7 C9 H9A 109.4 . . ?
C7 C9 H9B 109.3 . . ?
H9A C9 H9B 109.6 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.7 . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.3 . . ?
N2 C11 C14 113.6(3) . . ?
N2 C11 C12A 114.3(6) . . ?
N2 C11 C12 105.0(3) . . ?
C14 C11 C12 111.6(4) . . ?
N2 C11 C13A 116.7(5) . . ?
C12A C11 C13A 110.3(8) . . ?
N2 C11 C13 107.5(3) . . ?
C14 C11 C13 110.8(4) . . ?
C12 C11 C13 107.9(3) . . ?
N2 C11 C14A 104.7(5) . . ?
C12A C11 C14A 107.4(8) . . ?
C13A C11 C14A 102.2(8) . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 119.9 . . ?
Al1 C28 H28A 109.6 . . ?
Al1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Al1 C28 H28C 109.4 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C10 H10A 109.7 . . ?
C7 C10 H10B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.4 . . ?
H10A C10 H10C 109.4 . . ?
H10B C10 H10C 109.4 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.9 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.9 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 119.8 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 119.9 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 120.0 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 119.9 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 120.4 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C14A H14D 109.5 . . ?
C11 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C11 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C11 C12A H12D 109.5 . . ?
C11 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11 C13A H13D 109.5 . . ?
C11 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C11 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_ld150323Sn1
_database_code_depnum_ccdc_archive 'CCDC 2247164'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-03-07 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H64 Al2 N4 P2 Sn'
_chemical_formula_weight         763.48

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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                   15.2710(17)
_cell_length_b                   10.3050(8)
_cell_length_c                   27.009(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.275(11)
_cell_angle_gamma                90
_cell_volume                     4119.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    26412
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       clock
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_absorpt_coefficient_mu    0.767
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.116
1 0 1 0.213
-1 0 1 0.028
1 0 -1 0.131
1 -1 0 0.091
-1 1 0 0.047
1 1 -1 0.135


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;
_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            26412
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.124
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             8854
_reflns_number_gt                7541
_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0089P)²+6.1571P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8854
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0672
_refine_ls_wR_factor_gt          0.0606
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.002
_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
Sn1 Sn 0.31832(2) 0.18666(2) 0.40240(2) 0.01660(5) Uani 1 1 d . . . . .
P1 P 0.27045(4) 0.09721(6) 0.30913(2) 0.01530(12) Uani 1 1 d . . . . .
P2 P 0.22492(4) 0.28087(6) 0.46310(2) 0.01547(12) Uani 1 1 d . . . . .
Al2 Al 0.23063(5) 0.52200(7) 0.49308(3) 0.02094(15) Uani 1 1 d . . . . .
Al1 Al 0.28664(5) -0.14276(7) 0.28190(3) 0.01971(15) Uani 1 1 d . . . . .
N2 N 0.20186(12) -0.02641(19) 0.30027(7) 0.0167(4) Uani 1 1 d . . . . .
N4 N 0.16228(12) 0.40674(19) 0.44215(7) 0.0189(4) Uani 1 1 d . . . . .
N1 N 0.35463(13) 0.01483(19) 0.29759(7) 0.0179(4) Uani 1 1 d . . . . .
N3 N 0.29439(13) 0.36135(19) 0.50828(7) 0.0178(4) Uani 1 1 d . . . . .
C19 C 0.16725(16) 0.1570(2) 0.49093(8) 0.0207(5) Uani 1 1 d . . . . .
C25 C 0.36017(16) 0.3171(3) 0.55502(9) 0.0235(5) Uani 1 1 d . . . . .
C7 C 0.43936(16) 0.0570(2) 0.28547(9) 0.0227(5) Uani 1 1 d . . . . .
C6 C 0.18683(16) 0.1912(3) 0.21307(9) 0.0230(5) Uani 1 1 d . . . . .
H6 H 0.168982 0.105544 0.205985 0.028 Uiso 1 1 d R U . . .
C1 C 0.23460(15) 0.2257(2) 0.26232(9) 0.0184(5) Uani 1 1 d . . . . .
C17 C 0.39502(19) 0.0166(3) 0.43176(10) 0.0323(6) Uani 1 1 d . . . . .
H17A H 0.457917 0.038619 0.442695 0.039 Uiso 1 1 d R U . . .
H17B H 0.386547 -0.048051 0.405425 0.039 Uiso 1 1 d R U . . .
H17C H 0.374807 -0.016781 0.460225 0.039 Uiso 1 1 d R U . . .
C23 C 0.0670(2) 0.1104(3) 0.54476(10) 0.0386(8) Uani 1 1 d . . . . .
H23 H 0.022255 0.136875 0.560519 0.046 Uiso 1 1 d R U . . .
C15 C 0.33099(19) -0.2876(3) 0.32898(10) 0.0288(6) Uani 1 1 d . . . . .
H15A H 0.379082 -0.331448 0.318666 0.035 Uiso 1 1 d R U . . .
H15B H 0.282512 -0.347498 0.328256 0.035 Uiso 1 1 d R U . . .
H15C H 0.352942 -0.254548 0.363006 0.035 Uiso 1 1 d R U . . .
C5 C 0.16566(18) 0.2830(3) 0.17492(10) 0.0290(6) Uani 1 1 d . . . . .
H5 H 0.133410 0.259594 0.142258 0.035 Uiso 1 1 d R U . . .
C11 C 0.11154(15) -0.0422(2) 0.30993(9) 0.0196(5) Uani 1 1 d . . . . .
C16 C 0.25432(19) -0.1924(3) 0.20893(9) 0.0306(6) Uani 1 1 d . . . . .
H16A H 0.243057 -0.115665 0.188197 0.037 Uiso 1 1 d R U . . .
H16B H 0.200937 -0.245345 0.202017 0.037 Uiso 1 1 d R U . . .
H16C H 0.303137 -0.240385 0.201137 0.037 Uiso 1 1 d R U . . .
C21 C 0.1629(2) -0.0563(3) 0.52621(11) 0.0397(7) Uani 1 1 d . . . . .
H21 H 0.182880 -0.141816 0.529721 0.048 Uiso 1 1 d R U . . .
C4 C 0.19263(19) 0.4109(3) 0.18530(10) 0.0330(6) Uani 1 1 d . . . . .
H4 H 0.178810 0.473072 0.159575 0.040 Uiso 1 1 d R U . . .
C18 C 0.40401(19) 0.3542(3) 0.40951(11) 0.0332(6) Uani 1 1 d . . . . .
H18A H 0.452675 0.345884 0.439584 0.040 Uiso 1 1 d R U . . .
H18B H 0.369575 0.430634 0.412174 0.040 Uiso 1 1 d R U . . .
H18C H 0.428165 0.360824 0.379984 0.040 Uiso 1 1 d R U . . .
C20 C 0.19723(19) 0.0291(3) 0.49611(10) 0.0284(6) Uani 1 1 d . . . . .
H20 H 0.240433 0.000891 0.479564 0.034 Uiso 1 1 d R U . . .
C14 C 0.07369(18) -0.1699(3) 0.28497(11) 0.0318(6) Uani 1 1 d . . . . .
H14A H 0.069476 -0.166165 0.248936 0.038 Uiso 1 1 d R U . . .
H14B H 0.014676 -0.183775 0.290516 0.038 Uiso 1 1 d R U . . .
H14C H 0.112776 -0.240015 0.299827 0.038 Uiso 1 1 d R U . . .
C30 C 0.01963(16) 0.3166(3) 0.38859(10) 0.0280(6) Uani 1 1 d . . . . .
H30A H 0.048245 0.234597 0.386437 0.034 Uiso 1 1 d R U . . .
H30B H -0.026685 0.331077 0.357856 0.034 Uiso 1 1 d R U . . .
H30C H -0.006825 0.316167 0.417356 0.034 Uiso 1 1 d R U . . .
C24 C 0.10102(16) 0.1972(3) 0.51513(9) 0.0269(6) Uani 1 1 d . . . . .
H24 H 0.079974 0.282176 0.511473 0.032 Uiso 1 1 d R U . . .
C29 C 0.08991(16) 0.4241(3) 0.39517(9) 0.0225(5) Uani 1 1 d . . . . .
C34 C 0.1644(2) 0.5759(3) 0.54374(11) 0.0343(6) Uani 1 1 d . . . . .
H34A H 0.116457 0.633941 0.527949 0.041 Uiso 1 1 d R U . . .
H34B H 0.204937 0.619111 0.571689 0.041 Uiso 1 1 d R U . . .
H34C H 0.139397 0.500771 0.556219 0.041 Uiso 1 1 d R U . . .
C12 C 0.11889(18) -0.0505(3) 0.36729(10) 0.0301(6) Uani 1 1 d . . . . .
H12A H 0.159223 -0.119564 0.381903 0.036 Uiso 1 1 d R U . . .
H12B H 0.060122 -0.067244 0.372733 0.036 Uiso 1 1 d R U . . .
H12C H 0.141513 0.030096 0.383243 0.036 Uiso 1 1 d R U . . .
C31 C 0.04499(19) 0.5544(3) 0.40062(12) 0.0368(7) Uani 1 1 d . . . . .
H31A H 0.020415 0.552236 0.430083 0.044 Uiso 1 1 d R U . . .
H31B H -0.002655 0.570457 0.370643 0.044 Uiso 1 1 d R U . . .
H31C H 0.089165 0.622376 0.404543 0.044 Uiso 1 1 d R U . . .
C2 C 0.26104(17) 0.3533(2) 0.27226(9) 0.0243(5) Uani 1 1 d . . . . .
H2 H 0.292892 0.377221 0.304941 0.029 Uiso 1 1 d R U . . .
C27 C 0.31273(19) 0.2758(3) 0.59626(9) 0.0336(6) Uani 1 1 d . . . . .
H27A H 0.273773 0.344375 0.601893 0.040 Uiso 1 1 d R U . . .
H27B H 0.357193 0.258005 0.627443 0.040 Uiso 1 1 d R U . . .
H27C H 0.277573 0.199066 0.585362 0.040 Uiso 1 1 d R U . . .
C3 C 0.2402(2) 0.4460(3) 0.23378(10) 0.0319(6) Uani 1 1 d . . . . .
H3 H 0.258377 0.531673 0.240597 0.038 Uiso 1 1 d R U . . .
C13 C 0.04797(16) 0.0679(3) 0.28694(10) 0.0262(5) Uani 1 1 d . . . . .
H13A H 0.072785 0.148882 0.301486 0.031 Uiso 1 1 d R U . . .
H13B H -0.009715 0.054122 0.294286 0.031 Uiso 1 1 d R U . . .
H13C H 0.040645 0.069972 0.250607 0.031 Uiso 1 1 d R U . . .
C22 C 0.0983(2) -0.0150(3) 0.55060(10) 0.0435(8) Uani 1 1 d . . . . .
H22 H 0.076616 -0.072179 0.571396 0.052 Uiso 1 1 d R U . . .
C32 C 0.12983(18) 0.4298(3) 0.34882(10) 0.0323(6) Uani 1 1 d . . . . .
H32A H 0.173626 0.498335 0.353226 0.039 Uiso 1 1 d R U . . .
H32B H 0.082606 0.445775 0.318645 0.039 Uiso 1 1 d R U . . .
H32C H 0.158506 0.348505 0.345405 0.039 Uiso 1 1 d R U . . .
C9 C 0.42219(19) 0.0948(3) 0.22907(10) 0.0355(7) Uani 1 1 d . . . . .
H9A H 0.393342 0.023917 0.208262 0.043 Uiso 1 1 d R U . . .
H9B H 0.478642 0.114077 0.221062 0.043 Uiso 1 1 d R U . . .
H9C H 0.383772 0.169817 0.222502 0.043 Uiso 1 1 d R U . . .
C8 C 0.48289(18) 0.1707(3) 0.31835(11) 0.0350(7) Uani 1 1 d . . . . .
H8A H 0.443225 0.244362 0.311764 0.042 Uiso 1 1 d R U . . .
H8B H 0.539033 0.192212 0.310384 0.042 Uiso 1 1 d R U . . .
H8C H 0.494007 0.147132 0.353754 0.042 Uiso 1 1 d R U . . .
C26 C 0.41837(19) 0.2063(3) 0.54451(10) 0.0359(7) Uani 1 1 d . . . . .
H26A H 0.380924 0.133383 0.531058 0.043 Uiso 1 1 d R U . . .
H26B H 0.460644 0.181643 0.575668 0.043 Uiso 1 1 d R U . . .
H26C H 0.450684 0.234193 0.520078 0.043 Uiso 1 1 d R U . . .
C33 C 0.2964(2) 0.6647(3) 0.47007(11) 0.0357(7) Uani 1 1 d . . . . .
H33A H 0.328133 0.632229 0.446069 0.043 Uiso 1 1 d R U . . .
H33B H 0.338914 0.701379 0.498929 0.043 Uiso 1 1 d R U . . .
H33C H 0.254333 0.730359 0.453989 0.043 Uiso 1 1 d R U . . .
C28 C 0.4205(2) 0.4337(3) 0.57419(12) 0.0416(8) Uani 1 1 d . . . . .
H28A H 0.447758 0.462719 0.547694 0.050 Uiso 1 1 d R U . . .
H28B H 0.466948 0.409479 0.603714 0.050 Uiso 1 1 d R U . . .
H28C H 0.384788 0.502409 0.583064 0.050 Uiso 1 1 d R U . . .
C10 C 0.50290(19) -0.0593(3) 0.29582(13) 0.0426(8) Uani 1 1 d . . . . .
H10A H 0.515056 -0.082178 0.331329 0.051 Uiso 1 1 d R U . . .
H10B H 0.558506 -0.037838 0.287229 0.051 Uiso 1 1 d R U . . .
H10C H 0.475006 -0.131438 0.275409 0.051 Uiso 1 1 d 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
Sn1 C18 2.146(3) . ?
Sn1 C17 2.148(3) . ?
Sn1 P2 2.6111(7) . ?
Sn1 P1 2.6119(8) . ?
P1 N2 1.6290(19) . ?
P1 N1 1.6334(19) . ?
P1 C1 1.819(2) . ?
P1 Al1 2.6090(10) . ?
P2 N4 1.628(2) . ?
P2 N3 1.6322(19) . ?
P2 C19 1.816(2) . ?
P2 Al2 2.6083(10) . ?
Al2 N3 1.913(2) . ?
Al2 N4 1.919(2) . ?
Al2 C33 1.967(3) . ?
Al2 C34 1.971(3) . ?
Al1 N2 1.917(2) . ?
Al1 N1 1.918(2) . ?
Al1 C15 1.970(3) . ?
Al1 C16 1.978(3) . ?
N2 C11 1.475(3) . ?
N4 C29 1.474(3) . ?
N1 C7 1.476(3) . ?
N3 C25 1.478(3) . ?
C19 C20 1.391(4) . ?
C19 C24 1.396(3) . ?
C25 C26 1.516(4) . ?
C25 C28 1.525(4) . ?
C25 C27 1.531(3) . ?
C7 C8 1.521(4) . ?
C7 C10 1.524(4) . ?
C7 C9 1.531(3) . ?
C6 C5 1.377(3) . ?
C6 C1 1.396(3) . ?
C6 H6 0.9299 . ?
C1 C2 1.382(3) . ?
C17 H17A 0.9598 . ?
C17 H17B 0.9601 . ?
C17 H17C 0.9600 . ?
C23 C22 1.373(5) . ?
C23 C24 1.384(4) . ?
C23 H23 0.9301 . ?
C15 H15A 0.9599 . ?
C15 H15B 0.9601 . ?
C15 H15C 0.9600 . ?
C5 C4 1.389(4) . ?
C5 H5 0.9299 . ?
C11 C13 1.522(3) . ?
C11 C14 1.526(3) . ?
C11 C12 1.528(3) . ?
C16 H16A 0.9599 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C21 C22 1.381(5) . ?
C21 C20 1.385(4) . ?
C21 H21 0.9301 . ?
C4 C3 1.380(4) . ?
C4 H4 0.9300 . ?
C18 H18A 0.9601 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9599 . ?
C20 H20 0.9299 . ?
C14 H14A 0.9601 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C30 C29 1.522(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9601 . ?
C24 H24 0.9300 . ?
C29 C32 1.522(3) . ?
C29 C31 1.532(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9599 . ?
C34 H34C 0.9599 . ?
C12 H12A 0.9599 . ?
C12 H12B 0.9601 . ?
C12 H12C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9601 . ?
C31 H31C 0.9599 . ?
C2 C3 1.390(3) . ?
C2 H2 0.9300 . ?
C27 H27A 0.9601 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C3 H3 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9601 . ?
C13 H13C 0.9600 . ?
C22 H22 0.9301 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9601 . ?
C32 H32C 0.9600 . ?
C9 H9A 0.9599 . ?
C9 H9B 0.9599 . ?
C9 H9C 0.9602 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9602 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9601 . ?
C26 H26C 0.9601 . ?
C33 H33A 0.9599 . ?
C33 H33B 0.9599 . ?
C33 H33C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C10 H10A 0.9601 . ?
C10 H10B 0.9598 . ?
C10 H10C 0.9599 . ?

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
C18 Sn1 C17 110.99(12) . . ?
C18 Sn1 P2 93.46(8) . . ?
C17 Sn1 P2 113.83(7) . . ?
C18 Sn1 P1 112.93(8) . . ?
C17 Sn1 P1 93.77(7) . . ?
P2 Sn1 P1 132.10(2) . . ?
N2 P1 N1 94.21(10) . . ?
N2 P1 C1 113.24(11) . . ?
N1 P1 C1 111.21(10) . . ?
N2 P1 Al1 47.12(7) . . ?
N1 P1 Al1 47.15(7) . . ?
C1 P1 Al1 121.81(8) . . ?
N2 P1 Sn1 115.75(7) . . ?
N1 P1 Sn1 108.73(7) . . ?
C1 P1 Sn1 112.22(8) . . ?
Al1 P1 Sn1 125.66(3) . . ?
N4 P2 N3 94.18(10) . . ?
N4 P2 C19 113.62(11) . . ?
N3 P2 C19 109.87(10) . . ?
N4 P2 Al2 47.21(7) . . ?
N3 P2 Al2 47.00(7) . . ?
C19 P2 Al2 121.59(8) . . ?
N4 P2 Sn1 116.30(7) . . ?
N3 P2 Sn1 107.66(7) . . ?
C19 P2 Sn1 113.22(8) . . ?
Al2 P2 Sn1 124.58(3) . . ?
N3 Al2 N4 77.08(8) . . ?
N3 Al2 C33 116.25(11) . . ?
N4 Al2 C33 117.79(11) . . ?
N3 Al2 C34 114.57(11) . . ?
N4 Al2 C34 112.97(11) . . ?
C33 Al2 C34 113.48(13) . . ?
N3 Al2 P2 38.60(6) . . ?
N4 Al2 P2 38.50(6) . . ?
C33 Al2 P2 126.51(9) . . ?
C34 Al2 P2 120.01(9) . . ?
N2 Al1 N1 77.09(8) . . ?
N2 Al1 C15 116.98(10) . . ?
N1 Al1 C15 114.71(10) . . ?
N2 Al1 C16 113.66(11) . . ?
N1 Al1 C16 115.33(11) . . ?
C15 Al1 C16 114.13(12) . . ?
N2 Al1 P1 38.50(6) . . ?
N1 Al1 P1 38.63(6) . . ?
C15 Al1 P1 125.30(9) . . ?
C16 Al1 P1 120.57(9) . . ?
C11 N2 P1 130.98(16) . . ?
C11 N2 Al1 134.23(16) . . ?
P1 N2 Al1 94.38(9) . . ?
C29 N4 P2 130.36(17) . . ?
C29 N4 Al2 134.57(16) . . ?
P2 N4 Al2 94.29(9) . . ?
C7 N1 P1 131.57(17) . . ?
C7 N1 Al1 131.04(16) . . ?
P1 N1 Al1 94.22(9) . . ?
C25 N3 P2 131.41(17) . . ?
C25 N3 Al2 130.75(16) . . ?
P2 N3 Al2 94.39(9) . . ?
C20 C19 C24 119.5(2) . . ?
C20 C19 P2 121.78(19) . . ?
C24 C19 P2 117.8(2) . . ?
N3 C25 C26 112.2(2) . . ?
N3 C25 C28 105.9(2) . . ?
C26 C25 C28 108.9(2) . . ?
N3 C25 C27 111.3(2) . . ?
C26 C25 C27 109.3(2) . . ?
C28 C25 C27 109.1(2) . . ?
N1 C7 C8 112.2(2) . . ?
N1 C7 C10 106.3(2) . . ?
C8 C7 C10 109.4(2) . . ?
N1 C7 C9 110.6(2) . . ?
C8 C7 C9 109.1(2) . . ?
C10 C7 C9 109.1(2) . . ?
C5 C6 C1 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C2 C1 C6 119.1(2) . . ?
C2 C1 P1 122.26(18) . . ?
C6 C1 P1 118.30(19) . . ?
Sn1 C17 H17A 109.5 . . ?
Sn1 C17 H17B 109.3 . . ?
H17A C17 H17B 109.5 . . ?
Sn1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.8 . . ?
Al1 C15 H15A 109.6 . . ?
Al1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Al1 C15 H15C 109.4 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.0 . . ?
N2 C11 C13 112.08(19) . . ?
N2 C11 C14 106.60(19) . . ?
C13 C11 C14 109.2(2) . . ?
N2 C11 C12 110.34(19) . . ?
C13 C11 C12 109.6(2) . . ?
C14 C11 C12 108.9(2) . . ?
Al1 C16 H16A 109.4 . . ?
Al1 C16 H16B 109.4 . . ?
H16A C16 H16B 109.5 . . ?
Al1 C16 H16C 109.6 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 120.0 . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 120.1 . . ?
Sn1 C18 H18A 109.4 . . ?
Sn1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Sn1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.2 . . ?
C11 C14 H14A 109.7 . . ?
C11 C14 H14B 109.1 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.6 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C24 C19 119.9(3) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.1 . . ?
N4 C29 C30 111.7(2) . . ?
N4 C29 C32 110.20(19) . . ?
C30 C29 C32 110.2(2) . . ?
N4 C29 C31 106.4(2) . . ?
C30 C29 C31 109.2(2) . . ?
C32 C29 C31 109.0(2) . . ?
Al2 C34 H34A 109.4 . . ?
Al2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Al2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.6 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C29 C31 H31A 109.6 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.3 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 C2 C3 120.5(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C25 C27 H27A 109.4 . . ?
C25 C27 H27B 109.4 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.6 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 120.2 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.3 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.6 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.4 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 119.7 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.6 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.3 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C7 C9 H9A 109.3 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.6 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.3 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.1 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Al2 C33 H33A 109.5 . . ?
Al2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Al2 C33 H33C 109.4 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C25 C28 H28A 109.2 . . ?
C25 C28 H28B 109.8 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.4 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.6 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.3 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_refine_diff_density_max         0.423
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_ld150216Al1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2247162'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-03-07 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H35 Al Cl N2 P Si'
_chemical_formula_sum            'C18 H35 Al Cl N2 P Si'
_chemical_formula_weight         400.97

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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                   18.4470(11)
_cell_length_b                   12.0001(17)
_cell_length_c                   27.7450(8)
_cell_angle_alpha                90
_cell_angle_beta                 131.264(7)
_cell_angle_gamma                90
_cell_volume                     4616.7(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    80116
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_absorpt_coefficient_mu    0.328
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.198
0 1 -1 0.279
0 1 1 0.133
0 -1 -1 0.124
1 0 0 0.140
-1 0 0 0.104
1 0 -1 0.192
1 0 1 0.193
-1 0 1 0.152
1 -1 -1 0.127
-1 1 1 0.114


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;


_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            80116
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.953
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10534
_reflns_number_gt                8578
_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0433P)²+3.8782P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10534
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_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 0.72989(3) 0.19865(4) 0.63557(2) 0.01599(10) Uani 1 1 d . . . . .
P2 P 0.77960(3) -0.20404(4) 0.38086(2) 0.01684(10) Uani 1 1 d . . . . .
Al2 Al 0.71636(4) -0.37914(4) 0.39896(3) 0.01977(12) Uani 1 1 d . . . . .
Al1 Al 0.76951(4) 0.37043(4) 0.59940(3) 0.01842(11) Uani 1 1 d . . . . .
Si2 Si 0.87273(4) -0.21084(4) 0.35346(3) 0.02589(12) Uani 1 1 d . . . . .
Cl2 Cl 0.79969(5) -0.13131(5) 0.26642(3) 0.04569(15) Uani 1 1 d . . . . .
Cl1 Cl 0.76635(6) 0.14186(6) 0.77471(3) 0.05301(18) Uani 1 1 d . . . . .
Si1 Si 0.66695(4) 0.20929(4) 0.68405(3) 0.02839(13) Uani 1 1 d . . . . .
N2 N 0.66722(10) 0.26899(12) 0.56913(7) 0.0187(3) Uani 1 1 d . . . . .
N4 N 0.68029(10) -0.27486(12) 0.33378(7) 0.0198(3) Uani 1 1 d . . . . .
N3 N 0.82444(10) -0.28003(12) 0.44335(7) 0.0190(3) Uani 1 1 d . . . . .
N1 N 0.82689(10) 0.27136(12) 0.67040(7) 0.0180(3) Uani 1 1 d . . . . .
C1 C 0.74372(12) 0.05403(14) 0.62456(8) 0.0195(3) Uani 1 1 d . . . . .
C101 C 0.76028(12) -0.06150(15) 0.39107(8) 0.0200(3) Uani 1 1 d . . . . .
C6 C 0.73122(13) -0.03512(15) 0.65052(9) 0.0237(4) Uani 1 1 d . . . . .
H6 H 0.716575 -0.021847 0.676302 0.028 Uiso 1 1 d R U . . .
C115 C 0.88201(16) -0.36065(16) 0.34277(11) 0.0314(4) Uani 1 1 d . . . . .
115A H 0.905028 -0.369130 0.320449 0.038 Uiso 1 1 d R U . . .
115B H 0.819648 -0.394740 0.318339 0.038 Uiso 1 1 d R U . . .
115C H 0.926148 -0.395900 0.383989 0.038 Uiso 1 1 d R U . . .
C107 C 0.91712(13) -0.27683(16) 0.51000(9) 0.0256(4) Uani 1 1 d . . . . .
C2 C 0.76749(14) 0.03251(16) 0.58722(9) 0.0266(4) Uani 1 1 d . . . . .
H2 H 0.778179 0.091389 0.570785 0.032 Uiso 1 1 d R U . . .
C18 C 0.75248(15) 0.52424(16) 0.61430(10) 0.0310(4) Uani 1 1 d . . . . .
H18A H 0.719216 0.524057 0.630055 0.037 Uiso 1 1 d R U . . .
H18B H 0.715416 0.565187 0.574795 0.037 Uiso 1 1 d R U . . .
H18C H 0.814456 0.558747 0.645325 0.037 Uiso 1 1 d R U . . .
C5 C 0.74062(13) -0.14370(16) 0.63822(10) 0.0277(4) Uani 1 1 d . . . . .
H5 H 0.732377 -0.203058 0.655759 0.033 Uiso 1 1 d R U . . .
C17 C 0.81899(16) 0.35830(19) 0.55481(11) 0.0345(5) Uani 1 1 d . . . . .
H17A H 0.880606 0.394403 0.579626 0.041 Uiso 1 1 d R U . . .
H17B H 0.774546 0.393373 0.513556 0.041 Uiso 1 1 d R U . . .
H17C H 0.825736 0.281073 0.549387 0.041 Uiso 1 1 d R U . . .
C4 C 0.76196(14) -0.16396(16) 0.60000(10) 0.0306(4) Uani 1 1 d . . . . .
H4 H 0.767204 -0.236853 0.591225 0.037 Uiso 1 1 d R U . . .
C117 C 0.74060(17) -0.53195(16) 0.38754(11) 0.0326(5) Uani 1 1 d . . . . .
117A H 0.778248 -0.530198 0.375022 0.039 Uiso 1 1 d R U . . .
117B H 0.680248 -0.568429 0.354862 0.039 Uiso 1 1 d R U . . .
117C H 0.775108 -0.572018 0.427152 0.039 Uiso 1 1 d R U . . .
C16 C 0.65461(18) 0.35880(17) 0.69249(13) 0.0376(5) Uani 1 1 d . . . . .
H16A H 0.606475 0.391242 0.650848 0.045 Uiso 1 1 d R U . . .
H16B H 0.715244 0.395452 0.713848 0.045 Uiso 1 1 d R U . . .
H16C H 0.635715 0.367552 0.717278 0.045 Uiso 1 1 d R U . . .
C106 C 0.79175(14) 0.03102(16) 0.37931(10) 0.0280(4) Uani 1 1 d . . . . .
H106 H 0.823816 0.021601 0.364205 0.034 Uiso 1 1 d R U . . .
C11 C 0.56587(13) 0.26026(16) 0.50899(9) 0.0269(4) Uani 1 1 d . . . . .
C102 C 0.71074(15) -0.04559(16) 0.41242(9) 0.0267(4) Uani 1 1 d . . . . .
H102 H 0.688379 -0.106861 0.419818 0.032 Uiso 1 1 d R U . . .
C118 C 0.64169(17) -0.3711(2) 0.42645(12) 0.0381(5) Uani 1 1 d . . . . .
118A H 0.674806 -0.411530 0.465831 0.046 Uiso 1 1 d R U . . .
118B H 0.579086 -0.403300 0.394001 0.046 Uiso 1 1 d R U . . .
118C H 0.634756 -0.294640 0.432911 0.046 Uiso 1 1 d R U . . .
C109 C 0.95562(14) -0.15826(17) 0.53271(10) 0.0300(4) Uani 1 1 d . . . . .
109A H 0.967673 -0.126586 0.506788 0.036 Uiso 1 1 d R U . . .
109B H 1.014552 -0.159956 0.576698 0.036 Uiso 1 1 d R U . . .
109C H 0.908833 -0.113756 0.528918 0.036 Uiso 1 1 d R U . . .
C105 C 0.77526(15) 0.13782(17) 0.38999(11) 0.0327(5) Uani 1 1 d . . . . .
H105 H 0.796889 0.199569 0.382354 0.039 Uiso 1 1 d R U . . .
C15 C 0.55142(14) 0.12562(15) 0.64127(11) 0.0288(4) Uani 1 1 d . . . . .
H15A H 0.535169 0.121950 0.667741 0.035 Uiso 1 1 d R U . . .
H15B H 0.560769 0.051600 0.633101 0.035 Uiso 1 1 d R U . . .
H15C H 0.500030 0.161150 0.601371 0.035 Uiso 1 1 d R U . . .
C103 C 0.69496(16) 0.06093(18) 0.42292(10) 0.0332(5) Uani 1 1 d . . . . .
H103 H 0.661897 0.070891 0.437274 0.040 Uiso 1 1 d R U . . .
C3 C 0.77582(17) -0.07580(18) 0.57477(11) 0.0345(5) Uani 1 1 d . . . . .
H3 H 0.790535 -0.089644 0.549067 0.041 Uiso 1 1 d R U . . .
C8 C 0.95320(16) 0.14481(19) 0.75853(10) 0.0372(5) Uani 1 1 d . . . . .
H8A H 0.910200 0.116981 0.763975 0.045 Uiso 1 1 d R U . . .
H8B H 1.018090 0.143811 0.799045 0.045 Uiso 1 1 d R U . . .
H8C H 0.948990 0.098641 0.728515 0.045 Uiso 1 1 d R U . . .
C13 C 0.50058(15) 0.32756(19) 0.51326(12) 0.0397(5) Uani 1 1 d . . . . .
H13A H 0.500337 0.294934 0.544743 0.048 Uiso 1 1 d R U . . .
H13B H 0.436217 0.327544 0.472286 0.048 Uiso 1 1 d R U . . .
H13C H 0.523837 0.402774 0.525403 0.048 Uiso 1 1 d R U . . .
C116 C 0.99156(16) -0.13839(18) 0.41007(13) 0.0389(5) Uani 1 1 d . . . . .
116A H 1.032549 -0.178333 0.449930 0.047 Uiso 1 1 d R U . . .
116B H 0.981940 -0.063923 0.417540 0.047 Uiso 1 1 d R U . . .
116C H 1.021309 -0.135693 0.391890 0.047 Uiso 1 1 d R U . . .
C104 C 0.72784(15) 0.15232(17) 0.41202(9) 0.0312(5) Uani 1 1 d . . . . .
H104 H 0.717554 0.223685 0.419515 0.037 Uiso 1 1 d R U . . .
C7 C 0.92531(13) 0.26377(17) 0.73342(9) 0.0250(4) Uani 1 1 d . . . . .
C114 C 0.60349(18) -0.3323(2) 0.22437(10) 0.0403(5) Uani 1 1 d . . . . .
114A H 0.655524 -0.303120 0.228161 0.048 Uiso 1 1 d R U . . .
114B H 0.544654 -0.328630 0.180401 0.048 Uiso 1 1 d R U . . .
114C H 0.616874 -0.408390 0.238531 0.048 Uiso 1 1 d R U . . .
C113 C 0.57138(17) -0.14234(19) 0.24330(10) 0.0403(5) Uani 1 1 d . . . . .
113A H 0.555502 -0.101905 0.265118 0.048 Uiso 1 1 d R U . . .
113B H 0.518042 -0.139295 0.197888 0.048 Uiso 1 1 d R U . . .
113C H 0.627182 -0.109565 0.252968 0.048 Uiso 1 1 d R U . . .
C111 C 0.59291(14) -0.26316(17) 0.26553(9) 0.0279(4) Uani 1 1 d . . . . .
C12 C 0.53182(15) 0.14002(18) 0.49171(12) 0.0430(6) Uani 1 1 d . . . . .
H12A H 0.572272 0.099240 0.487598 0.052 Uiso 1 1 d R U . . .
H12B H 0.466402 0.138059 0.451728 0.052 Uiso 1 1 d R U . . .
H12C H 0.535252 0.106849 0.524648 0.052 Uiso 1 1 d R U . . .
C108 C 0.89887(18) -0.3261(2) 0.55174(10) 0.0412(6) Uani 1 1 d . . . . .
108A H 0.852460 -0.281338 0.548260 0.049 Uiso 1 1 d R U . . .
108B H 0.958170 -0.327619 0.595590 0.049 Uiso 1 1 d R U . . .
108C H 0.874570 -0.400588 0.537700 0.049 Uiso 1 1 d R U . . .
C9 C 0.93490(16) 0.33961(19) 0.78154(10) 0.0356(5) Uani 1 1 d . . . . .
H9A H 0.917626 0.414427 0.765287 0.043 Uiso 1 1 d R U . . .
H9B H 1.000355 0.338256 0.821507 0.043 Uiso 1 1 d R U . . .
H9C H 0.892814 0.313636 0.788157 0.043 Uiso 1 1 d R U . . .
C110 C 0.99181(16) -0.3485(2) 0.51704(12) 0.0462(6) Uani 1 1 d . . . . .
110A H 0.968386 -0.423583 0.504250 0.055 Uiso 1 1 d R U . . .
110B H 1.050966 -0.347983 0.560950 0.055 Uiso 1 1 d R U . . .
110C H 1.003116 -0.319113 0.490320 0.055 Uiso 1 1 d R U . . .
C10 C 0.99280(15) 0.3059(2) 0.72367(11) 0.0413(6) Uani 1 1 d . . . . .
H10A H 0.989436 0.256956 0.694856 0.050 Uiso 1 1 d R U . . .
H10B H 1.057744 0.307796 0.764096 0.050 Uiso 1 1 d R U . . .
H10C H 0.973526 0.379516 0.705746 0.050 Uiso 1 1 d R U . . .
C14 C 0.56117(17) 0.3108(2) 0.45643(10) 0.0452(6) Uani 1 1 d . . . . .
H14A H 0.582052 0.387052 0.466781 0.054 Uiso 1 1 d R U . . .
H14B H 0.496043 0.307632 0.416211 0.054 Uiso 1 1 d R U . . .
H14C H 0.602463 0.269502 0.453281 0.054 Uiso 1 1 d R U . . .
C112 C 0.50972(16) -0.3101(2) 0.25888(12) 0.0468(6) Uani 1 1 d . . . . .
112A H 0.523235 -0.386098 0.273210 0.056 Uiso 1 1 d R U . . .
112B H 0.451365 -0.306838 0.214730 0.056 Uiso 1 1 d R U . . .
112C H 0.502145 -0.266787 0.284420 0.056 Uiso 1 1 d 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 1.6173(15) . ?
P1 N2 1.6236(15) . ?
P1 C1 1.8091(18) . ?
P1 Si1 2.2877(7) . ?
P1 Al1 2.5996(7) . ?
P2 N4 1.6211(15) . ?
P2 N3 1.6217(15) . ?
P2 C101 1.8072(18) . ?
P2 Si2 2.2932(7) . ?
P2 Al2 2.6078(7) . ?
Al2 N3 1.9150(16) . ?
Al2 N4 1.9215(16) . ?
Al2 C117 1.962(2) . ?
Al2 C118 1.968(2) . ?
Al1 N2 1.9124(16) . ?
Al1 N1 1.9142(15) . ?
Al1 C18 1.962(2) . ?
Al1 C17 1.968(2) . ?
Si2 C115 1.848(2) . ?
Si2 C116 1.867(2) . ?
Si2 Cl2 2.0655(9) . ?
Cl1 Si1 2.0638(9) . ?
Si1 C16 1.843(2) . ?
Si1 C15 1.903(2) . ?
N2 C11 1.475(2) . ?
N4 C111 1.476(2) . ?
N3 C107 1.474(2) . ?
N1 C7 1.475(2) . ?
C1 C2 1.390(3) . ?
C1 C6 1.391(3) . ?
C101 C106 1.388(3) . ?
C101 C102 1.391(3) . ?
C6 C5 1.387(3) . ?
C6 H6 0.9299 . ?
C115 115A 0.9597 . ?
C115 115B 0.9600 . ?
C115 115C 0.9600 . ?
C107 C108 1.523(3) . ?
C107 C110 1.524(3) . ?
C107 C109 1.528(3) . ?
C2 C3 1.379(3) . ?
C2 H2 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C5 C4 1.374(3) . ?
C5 H5 0.9300 . ?
C17 H17A 0.9599 . ?
C17 H17B 0.9599 . ?
C17 H17C 0.9600 . ?
C4 C3 1.382(3) . ?
C4 H4 0.9300 . ?
C117 117A 0.9601 . ?
C117 117B 0.9600 . ?
C117 117C 0.9599 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9599 . ?
C16 H16C 0.9600 . ?
C106 C105 1.393(3) . ?
C106 H106 0.9303 . ?
C11 C13 1.518(3) . ?
C11 C12 1.520(3) . ?
C11 C14 1.528(3) . ?
C102 C103 1.384(3) . ?
C102 H102 0.9298 . ?
C118 118A 0.9599 . ?
C118 118B 0.9600 . ?
C118 118C 0.9600 . ?
C109 109A 0.9601 . ?
C109 109B 0.9600 . ?
C109 109C 0.9599 . ?
C105 C104 1.369(3) . ?
C105 H105 0.9299 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C103 C104 1.380(3) . ?
C103 H103 0.9301 . ?
C3 H3 0.9300 . ?
C8 C7 1.522(3) . ?
C8 H8A 0.9599 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9599 . ?
C13 H13A 0.9598 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9599 . ?
C116 116A 0.9599 . ?
C116 116B 0.9600 . ?
C116 116C 0.9601 . ?
C104 H104 0.9299 . ?
C7 C10 1.524(3) . ?
C7 C9 1.526(3) . ?
C114 C111 1.524(3) . ?
C114 114A 0.9600 . ?
C114 114B 0.9600 . ?
C114 114C 0.9600 . ?
C113 C111 1.522(3) . ?
C113 113A 0.9601 . ?
C113 113B 0.9600 . ?
C113 113C 0.9602 . ?
C111 C112 1.527(3) . ?
C12 H12A 0.9599 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9599 . ?
C108 108A 0.9600 . ?
C108 108B 0.9600 . ?
C108 108C 0.9600 . ?
C9 H9A 0.9599 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9601 . ?
C110 110A 0.9600 . ?
C110 110B 0.9599 . ?
C110 110C 0.9600 . ?
C10 H10A 0.9601 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9601 . ?
C14 H14A 0.9601 . ?
C14 H14B 0.9601 . ?
C14 H14C 0.9599 . ?
C112 112A 0.9600 . ?
C112 112B 0.9599 . ?
C112 112C 0.9602 . ?

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 94.40(8) . . ?
N1 P1 C1 113.25(8) . . ?
N2 P1 C1 112.40(8) . . ?
N1 P1 Si1 114.15(6) . . ?
N2 P1 Si1 112.40(6) . . ?
C1 P1 Si1 109.61(6) . . ?
N1 P1 Al1 47.23(5) . . ?
N2 P1 Al1 47.19(5) . . ?
C1 P1 Al1 126.06(6) . . ?
Si1 P1 Al1 124.31(3) . . ?
N4 P2 N3 94.32(8) . . ?
N4 P2 C101 112.80(8) . . ?
N3 P2 C101 112.26(8) . . ?
N4 P2 Si2 114.19(6) . . ?
N3 P2 Si2 111.65(6) . . ?
C101 P2 Si2 110.73(6) . . ?
N4 P2 Al2 47.27(5) . . ?
N3 P2 Al2 47.05(5) . . ?
C101 P2 Al2 124.95(6) . . ?
Si2 P2 Al2 124.28(3) . . ?
N3 Al2 N4 76.60(6) . . ?
N3 Al2 C117 115.65(8) . . ?
N4 Al2 C117 115.53(8) . . ?
N3 Al2 C118 114.74(9) . . ?
N4 Al2 C118 115.88(9) . . ?
C117 Al2 C118 113.60(10) . . ?
N3 Al2 P2 38.30(5) . . ?
N4 Al2 P2 38.30(5) . . ?
C117 Al2 P2 122.92(7) . . ?
C118 Al2 P2 123.48(8) . . ?
N2 Al1 N1 76.84(6) . . ?
N2 Al1 C18 116.27(8) . . ?
N1 Al1 C18 115.10(8) . . ?
N2 Al1 C17 114.16(9) . . ?
N1 Al1 C17 115.48(8) . . ?
C18 Al1 C17 114.02(10) . . ?
N2 Al1 P1 38.52(4) . . ?
N1 Al1 P1 38.34(4) . . ?
C18 Al1 P1 122.67(7) . . ?
C17 Al1 P1 123.30(7) . . ?
C115 Si2 C116 113.97(10) . . ?
C115 Si2 Cl2 108.65(8) . . ?
C116 Si2 Cl2 105.48(9) . . ?
C115 Si2 P2 104.88(7) . . ?
C116 Si2 P2 115.16(8) . . ?
Cl2 Si2 P2 108.51(3) . . ?
C16 Si1 C15 114.30(10) . . ?
C16 Si1 Cl1 108.17(9) . . ?
C15 Si1 Cl1 106.42(7) . . ?
C16 Si1 P1 106.39(7) . . ?
C15 Si1 P1 113.43(7) . . ?
Cl1 Si1 P1 107.89(3) . . ?
C11 N2 P1 132.04(13) . . ?
C11 N2 Al1 133.58(12) . . ?
P1 N2 Al1 94.29(7) . . ?
C111 N4 P2 132.97(13) . . ?
C111 N4 Al2 132.60(12) . . ?
P2 N4 Al2 94.42(7) . . ?
C107 N3 P2 132.70(13) . . ?
C107 N3 Al2 132.61(12) . . ?
P2 N3 Al2 94.65(7) . . ?
C7 N1 P1 133.39(13) . . ?
C7 N1 Al1 132.17(12) . . ?
P1 N1 Al1 94.43(7) . . ?
C2 C1 C6 118.98(17) . . ?
C2 C1 P1 116.94(14) . . ?
C6 C1 P1 124.07(14) . . ?
C106 C101 C102 118.96(17) . . ?
C106 C101 P2 124.33(14) . . ?
C102 C101 P2 116.70(14) . . ?
C5 C6 C1 120.32(18) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.9 . . ?
Si2 C115 115A 109.5 . . ?
Si2 C115 115B 109.5 . . ?
115A C115 115B 109.5 . . ?
Si2 C115 115C 109.4 . . ?
115A C115 115C 109.5 . . ?
115B C115 115C 109.5 . . ?
N3 C107 C108 106.78(16) . . ?
N3 C107 C110 110.40(16) . . ?
C108 C107 C110 108.55(19) . . ?
N3 C107 C109 112.36(15) . . ?
C108 C107 C109 108.89(17) . . ?
C110 C107 C109 109.74(18) . . ?
C3 C2 C1 120.27(18) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.8 . . ?
Al1 C18 H18A 109.5 . . ?
Al1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Al1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C5 C6 120.15(18) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 120.1 . . ?
Al1 C17 H17A 109.7 . . ?
Al1 C17 H17B 109.4 . . ?
H17A C17 H17B 109.5 . . ?
Al1 C17 H17C 109.4 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C4 C3 119.88(18) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.1 . . ?
Al2 C117 117A 109.5 . . ?
Al2 C117 117B 109.4 . . ?
117A C117 117B 109.5 . . ?
Al2 C117 117C 109.4 . . ?
117A C117 117C 109.5 . . ?
117B C117 117C 109.5 . . ?
Si1 C16 H16A 109.6 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.3 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C101 C106 C105 120.13(19) . . ?
C101 C106 H106 119.8 . . ?
C105 C106 H106 120.0 . . ?
N2 C11 C13 110.66(16) . . ?
N2 C11 C12 112.10(16) . . ?
C13 C11 C12 110.22(18) . . ?
N2 C11 C14 106.45(16) . . ?
C13 C11 C14 108.34(18) . . ?
C12 C11 C14 108.93(19) . . ?
C103 C102 C101 120.32(19) . . ?
C103 C102 H102 119.9 . . ?
C101 C102 H102 119.8 . . ?
Al2 C118 118A 109.5 . . ?
Al2 C118 118B 109.5 . . ?
118A C118 118B 109.5 . . ?
Al2 C118 118C 109.4 . . ?
118A C118 118C 109.5 . . ?
118B C118 118C 109.5 . . ?
C107 C109 109A 109.5 . . ?
C107 C109 109B 109.4 . . ?
109A C109 109B 109.5 . . ?
C107 C109 109C 109.4 . . ?
109A C109 109C 109.5 . . ?
109B C109 109C 109.5 . . ?
C104 C105 C106 120.35(19) . . ?
C104 C105 H105 119.8 . . ?
C106 C105 H105 119.8 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.4 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C104 C103 C102 120.26(19) . . ?
C104 C103 H103 119.9 . . ?
C102 C103 H103 119.8 . . ?
C2 C3 C4 120.4(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.6 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.4 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C116 116A 109.4 . . ?
Si2 C116 116B 109.5 . . ?
116A C116 116B 109.5 . . ?
Si2 C116 116C 109.5 . . ?
116A C116 116C 109.5 . . ?
116B C116 116C 109.5 . . ?
C105 C104 C103 119.97(19) . . ?
C105 C104 H104 120.1 . . ?
C103 C104 H104 119.9 . . ?
N1 C7 C8 112.39(16) . . ?
N1 C7 C10 106.27(16) . . ?
C8 C7 C10 108.85(18) . . ?
N1 C7 C9 110.00(16) . . ?
C8 C7 C9 110.47(17) . . ?
C10 C7 C9 108.70(18) . . ?
C111 C114 114A 109.4 . . ?
C111 C114 114B 109.3 . . ?
114A C114 114B 109.5 . . ?
C111 C114 114C 109.7 . . ?
114A C114 114C 109.5 . . ?
114B C114 114C 109.5 . . ?
C111 C113 113A 109.4 . . ?
C111 C113 113B 109.6 . . ?
113A C113 113B 109.5 . . ?
C111 C113 113C 109.4 . . ?
113A C113 113C 109.5 . . ?
113B C113 113C 109.5 . . ?
N4 C111 C113 112.51(16) . . ?
N4 C111 C114 109.77(16) . . ?
C113 C111 C114 110.05(18) . . ?
N4 C111 C112 106.26(17) . . ?
C113 C111 C112 109.23(19) . . ?
C114 C111 C112 108.90(19) . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.8 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C107 C108 108A 109.6 . . ?
C107 C108 108B 109.4 . . ?
108A C108 108B 109.5 . . ?
C107 C108 108C 109.3 . . ?
108A C108 108C 109.5 . . ?
108B C108 108C 109.5 . . ?
C7 C9 H9A 109.6 . . ?
C7 C9 H9B 109.4 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.4 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C107 C110 110A 109.5 . . ?
C107 C110 110B 109.5 . . ?
110A C110 110B 109.5 . . ?
C107 C110 110C 109.4 . . ?
110A C110 110C 109.5 . . ?
110B C110 110C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.7 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.3 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.4 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C111 C112 112A 109.5 . . ?
C111 C112 112B 109.3 . . ?
112A C112 112B 109.5 . . ?
C111 C112 112C 109.6 . . ?
112A C112 112C 109.4 . . ?
112B C112 112C 109.5 . . ?

_refine_diff_density_max         0.579
_refine_diff_density_min         -0.550
_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_ld150331Ge1
_database_code_depnum_ccdc_archive 'CCDC 2247163'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-03-07 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H35 Al Cl Ge N2 P'
_chemical_formula_sum            'C18 H35 Al Cl Ge N2 P'
_chemical_formula_weight         445.47

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'
Cl Cl 0.1484 0.1585 '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'
Ge Ge 0.1547 1.8001 '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                   18.5602(3)
_cell_length_b                   12.0744(4)
_cell_length_c                   27.8681(3)
_cell_angle_alpha                90
_cell_angle_beta                 131.731(2)
_cell_angle_gamma                90
_cell_volume                     4660.8(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    56816
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.41
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_absorpt_coefficient_mu    1.539
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.280
1 0 0 0.174
1 0 -1 0.074
0 0 1 0.121
0 -1 0 0.227
0 1 0 0.177
-1 -1 0 0.324
-1 1 0 0.293
1 -1 0 0.196
1 1 0 0.170
0 0 -1 0.289
-1 0 1 0.231


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;


_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            56816
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.950
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             10045
_reflns_number_gt                7474
_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0276P)²+10.1905P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10045
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1176
_refine_ls_wR_factor_gt          0.0930
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_restrained_S_all      1.229
_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
Ge2 Ge -0.16318(3) 0.21263(3) 0.35660(2) 0.02600(10) Uani 1 1 d . . . . .
Ge1 Ge 0.30072(3) 0.21052(3) 0.31756(2) 0.02919(11) Uani 1 1 d . . . . .
P1 P 0.46339(6) 0.19888(6) 0.36622(4) 0.01721(17) Uani 1 1 d . . . . .
P2 P -0.01349(6) 0.20436(7) 0.38286(4) 0.01758(17) Uani 1 1 d . . . . .
Al2 Al 0.08501(7) 0.37794(8) 0.40054(5) 0.0212(2) Uani 1 1 d . . . . .
Al1 Al 0.57459(7) 0.36996(8) 0.40320(5) 0.0202(2) Uani 1 1 d . . . . .
Cl1 Cl 0.21457(7) 0.14234(9) 0.22085(6) 0.0521(3) Uani 1 1 d . . . . .
Cl2 Cl -0.27118(7) 0.13104(9) 0.26402(6) 0.0467(3) Uani 1 1 d . . . . .
N4 N 0.06688(19) 0.2798(2) 0.44575(13) 0.0204(6) Uani 1 1 d . . . . .
N1 N 0.49106(19) 0.2712(2) 0.33188(13) 0.0184(5) Uani 1 1 d . . . . .
C1 C 0.4961(2) 0.0541(3) 0.37610(16) 0.0198(7) Uani 1 1 d . . . . .
N2 N 0.5326(2) 0.2678(2) 0.43310(13) 0.0209(6) Uani 1 1 d . . . . .
C115 C -0.1982(3) 0.3677(3) 0.3431(2) 0.0339(9) Uani 1 1 d . . . . .
115A H -0.266453 0.375218 0.307667 0.041 Uiso 1 1 d R U . . .
115B H -0.163953 0.406828 0.333577 0.041 Uiso 1 1 d R U . . .
115C H -0.181633 0.398028 0.381177 0.041 Uiso 1 1 d R U . . .
C101 C 0.0230(2) 0.0613(3) 0.39240(15) 0.0199(6) Uani 1 1 d . . . . .
N3 N -0.00880(19) 0.2736(2) 0.33538(13) 0.0213(6) Uani 1 1 d . . . . .
C11 C 0.5492(3) 0.2595(3) 0.49264(18) 0.0303(8) Uani 1 1 d . . . . .
C106 C -0.0346(3) -0.0286(3) 0.37868(18) 0.0289(8) Uani 1 1 d . . . . .
H106 H -0.096454 -0.016936 0.363188 0.035 Uiso 1 1 d R U . . .
C6 C 0.4297(3) -0.0324(3) 0.34877(17) 0.0248(7) Uani 1 1 d . . . . .
H6 H 0.364216 -0.017205 0.322784 0.030 Uiso 1 1 d R U . . .
C17 C 0.5274(3) 0.5226(3) 0.38817(18) 0.0317(8) Uani 1 1 d . . . . .
H17A H 0.520861 0.554571 0.353923 0.038 Uiso 1 1 d R U . . .
H17B H 0.572561 0.565241 0.426663 0.038 Uiso 1 1 d R U . . .
H17C H 0.465772 0.522681 0.376653 0.038 Uiso 1 1 d R U . . .
C16 C 0.2666(3) 0.3656(3) 0.3059(2) 0.0382(9) Uani 1 1 d . . . . .
H16A H 0.197698 0.372601 0.277856 0.046 Uiso 1 1 d R U . . .
H16B H 0.288618 0.402821 0.287326 0.046 Uiso 1 1 d R U . . .
H16C H 0.296328 0.398221 0.346826 0.046 Uiso 1 1 d R U . . .
C111 C 0.1044(3) 0.2781(3) 0.51158(16) 0.0241(7) Uani 1 1 d . . . . .
C117 C 0.0374(3) 0.5295(3) 0.38791(19) 0.0332(9) Uani 1 1 d . . . . .
117A H -0.027938 0.527511 0.370479 0.040 Uiso 1 1 d R U . . .
117B H 0.039422 0.567441 0.358569 0.040 Uiso 1 1 d R U . . .
117C H 0.077252 0.567791 0.428359 0.040 Uiso 1 1 d R U . . .
C2 C 0.5937(3) 0.0299(3) 0.41364(18) 0.0291(8) Uani 1 1 d . . . . .
H2 H 0.638560 0.086974 0.431119 0.035 Uiso 1 1 d R U . . .
C118 C 0.2143(3) 0.3686(3) 0.4283(2) 0.0371(9) Uani 1 1 d . . . . .
118A H 0.258371 0.415129 0.465217 0.045 Uiso 1 1 d R U . . .
118B H 0.210841 0.392780 0.394027 0.045 Uiso 1 1 d R U . . .
118C H 0.236631 0.293389 0.439306 0.045 Uiso 1 1 d R U . . .
C3 C 0.6242(3) -0.0790(3) 0.42495(19) 0.0357(9) Uani 1 1 d . . . . .
H3 H 0.689688 -0.094698 0.450953 0.043 Uiso 1 1 d R U . . .
C104 C 0.0912(3) -0.1535(3) 0.41090(18) 0.0321(8) Uani 1 1 d . . . . .
H104 H 0.114503 -0.225309 0.417888 0.038 Uiso 1 1 d R U . . .
C4 C 0.5584(3) -0.1645(3) 0.39833(19) 0.0330(9) Uani 1 1 d . . . . .
H4 H 0.579587 -0.237454 0.405982 0.040 Uiso 1 1 d R U . . .
C5 C 0.4614(3) -0.1422(3) 0.36013(18) 0.0290(8) Uani 1 1 d . . . . .
H5 H 0.417193 -0.200027 0.342131 0.035 Uiso 1 1 d R U . . .
C105 C -0.0006(3) -0.1361(3) 0.38786(19) 0.0339(9) Uani 1 1 d . . . . .
H105 H -0.039557 -0.196220 0.378459 0.041 Uiso 1 1 d R U . . .
C107 C -0.0602(3) 0.2621(3) 0.26676(17) 0.0292(8) Uani 1 1 d . . . . .
C103 C 0.1489(3) -0.0645(3) 0.42378(19) 0.0338(9) Uani 1 1 d . . . . .
H103 H 0.210355 -0.076461 0.438601 0.041 Uiso 1 1 d R U . . .
C116 C -0.1731(3) 0.1340(3) 0.4130(2) 0.0433(11) Uani 1 1 d . . . . .
116A H -0.149133 0.180033 0.449076 0.052 Uiso 1 1 d R U . . .
116B H -0.135633 0.067212 0.428036 0.052 Uiso 1 1 d R U . . .
116C H -0.239443 0.115892 0.389617 0.052 Uiso 1 1 d R U . . .
C102 C 0.1148(3) 0.0425(3) 0.41455(18) 0.0283(8) Uani 1 1 d . . . . .
H102 H 0.153606 0.102233 0.423281 0.034 Uiso 1 1 d R U . . .
C7 C 0.4627(2) 0.2648(3) 0.26860(16) 0.0258(7) Uani 1 1 d . . . . .
C18 C 0.7128(3) 0.3572(3) 0.4486(2) 0.0375(9) Uani 1 1 d . . . . .
H18A H 0.729860 0.280381 0.453681 0.045 Uiso 1 1 d R U . . .
H18B H 0.750321 0.391321 0.490161 0.045 Uiso 1 1 d R U . . .
H18C H 0.725500 0.393581 0.424291 0.045 Uiso 1 1 d R U . . .
C108 C -0.0840(3) 0.1423(3) 0.2442(2) 0.0424(10) Uani 1 1 d . . . . .
108A H -0.025440 0.100183 0.267798 0.051 Uiso 1 1 d R U . . .
108B H -0.117820 0.139633 0.199208 0.051 Uiso 1 1 d R U . . .
108C H -0.124030 0.111473 0.251278 0.051 Uiso 1 1 d R U . . .
C112 C 0.1136(3) 0.1608(3) 0.53545(18) 0.0301(8) Uani 1 1 d . . . . .
112A H 0.050745 0.127594 0.509761 0.036 Uiso 1 1 d R U . . .
112B H 0.142365 0.163394 0.579531 0.036 Uiso 1 1 d R U . . .
112C H 0.153495 0.117554 0.532121 0.036 Uiso 1 1 d R U . . .
C13 C 0.5505(4) 0.1401(3) 0.5100(2) 0.0494(12) Uani 1 1 d . . . . .
H13A H 0.487505 0.108424 0.477948 0.059 Uiso 1 1 d R U . . .
H13B H 0.568204 0.137194 0.551137 0.059 Uiso 1 1 d R U . . .
H13C H 0.596564 0.098874 0.511847 0.059 Uiso 1 1 d R U . . .
C15 C 0.2643(3) 0.1211(3) 0.3572(2) 0.0441(11) Uani 1 1 d . . . . .
H15A H 0.294611 0.150499 0.398888 0.053 Uiso 1 1 d R U . . .
H15B H 0.285080 0.046119 0.361548 0.053 Uiso 1 1 d R U . . .
H15C H 0.195490 0.122849 0.330588 0.053 Uiso 1 1 d R U . . .
C110 C 0.0077(4) 0.3092(4) 0.2586(2) 0.0491(12) Uani 1 1 d . . . . .
110A H 0.021733 0.385161 0.272218 0.059 Uiso 1 1 d R U . . .
110B H -0.022747 0.304751 0.214268 0.059 Uiso 1 1 d R U . . .
110C H 0.066673 0.267361 0.284348 0.059 Uiso 1 1 d R U . . .
C10 C 0.3756(3) 0.3400(3) 0.22084(18) 0.0372(9) Uani 1 1 d . . . . .
H10A H 0.320934 0.312713 0.214174 0.045 Uiso 1 1 d R U . . .
H10B H 0.360864 0.340673 0.180664 0.045 Uiso 1 1 d R U . . .
H10C H 0.390394 0.413883 0.237824 0.045 Uiso 1 1 d R U . . .
C8 C 0.5487(3) 0.3085(4) 0.2777(2) 0.0436(11) Uani 1 1 d . . . . .
H8A H 0.559665 0.384811 0.290597 0.052 Uiso 1 1 d R U . . .
H8B H 0.534674 0.302391 0.237857 0.052 Uiso 1 1 d R U . . .
H8C H 0.605304 0.266011 0.310197 0.052 Uiso 1 1 d R U . . .
C14 C 0.4730(4) 0.3250(4) 0.4855(2) 0.0467(11) Uani 1 1 d . . . . .
H14A H 0.468588 0.398127 0.470270 0.056 Uiso 1 1 d R U . . .
H14B H 0.489959 0.329767 0.526380 0.056 Uiso 1 1 d R U . . .
H14C H 0.411808 0.288267 0.455230 0.056 Uiso 1 1 d R U . . .
C12 C 0.6480(3) 0.3123(4) 0.5459(2) 0.0517(12) Uani 1 1 d . . . . .
H12A H 0.697371 0.269260 0.552451 0.062 Uiso 1 1 d R U . . .
H12B H 0.659881 0.314740 0.585111 0.062 Uiso 1 1 d R U . . .
H12C H 0.648562 0.386240 0.533481 0.062 Uiso 1 1 d R U . . .
C109 C -0.1530(3) 0.3316(4) 0.22648(19) 0.0428(10) Uani 1 1 d . . . . .
109A H -0.198000 0.299767 0.228773 0.051 Uiso 1 1 d R U . . .
109B H -0.181063 0.332827 0.182543 0.051 Uiso 1 1 d R U . . .
109C H -0.137720 0.405807 0.242994 0.051 Uiso 1 1 d R U . . .
C9 C 0.4401(3) 0.1467(3) 0.24269(19) 0.0379(9) Uani 1 1 d . . . . .
H9A H 0.495265 0.100360 0.272737 0.045 Uiso 1 1 d R U . . .
H9B H 0.424725 0.146460 0.202277 0.045 Uiso 1 1 d R U . . .
H9C H 0.386055 0.119140 0.236657 0.045 Uiso 1 1 d R U . . .
C114 C 0.2041(3) 0.3318(4) 0.55448(19) 0.0420(10) Uani 1 1 d . . . . .
114A H 0.246720 0.287794 0.553999 0.050 Uiso 1 1 d R U . . .
114B H 0.229300 0.336705 0.597669 0.050 Uiso 1 1 d R U . . .
114C H 0.199120 0.404804 0.538809 0.050 Uiso 1 1 d R U . . .
C113 C 0.0393(3) 0.3466(4) 0.5158(2) 0.0461(11) Uani 1 1 d . . . . .
113A H 0.032356 0.420010 0.499844 0.055 Uiso 1 1 d R U . . .
113B H 0.067836 0.350651 0.559744 0.055 Uiso 1 1 d R U . . .
113C H -0.022934 0.312140 0.490335 0.055 Uiso 1 1 d 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
Ge2 C115 1.935(4) . ?
Ge2 C116 1.947(4) . ?
Ge2 Cl2 2.1817(11) . ?
Ge2 P2 2.3575(8) . ?
Ge1 C16 1.933(4) . ?
Ge1 C15 1.958(4) . ?
Ge1 Cl1 2.1821(12) . ?
Ge1 P1 2.3503(9) . ?
P1 N1 1.611(3) . ?
P1 N2 1.622(3) . ?
P1 C1 1.811(3) . ?
P1 Al1 2.5994(12) . ?
P2 N3 1.616(3) . ?
P2 N4 1.627(3) . ?
P2 C101 1.809(3) . ?
P2 Al2 2.6035(13) . ?
Al2 N4 1.915(3) . ?
Al2 N3 1.925(3) . ?
Al2 C117 1.959(4) . ?
Al2 C118 1.974(4) . ?
Al1 N1 1.917(3) . ?
Al1 N2 1.920(3) . ?
Al1 C17 1.962(4) . ?
Al1 C18 1.970(4) . ?
N4 C111 1.467(4) . ?
N1 C7 1.468(4) . ?
C1 C6 1.393(5) . ?
C1 C2 1.393(5) . ?
N2 C11 1.476(4) . ?
C115 115A 0.9599 . ?
C115 115B 0.9601 . ?
C115 115C 0.9600 . ?
C101 C106 1.387(5) . ?
C101 C102 1.391(5) . ?
N3 C107 1.469(4) . ?
C11 C14 1.513(5) . ?
C11 C13 1.517(5) . ?
C11 C12 1.533(6) . ?
C106 C105 1.391(5) . ?
C106 H106 0.9299 . ?
C6 C5 1.397(5) . ?
C6 H6 0.9300 . ?
C17 H17A 0.9598 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9598 . ?
C16 H16C 0.9600 . ?
C111 C112 1.525(5) . ?
C111 C114 1.527(5) . ?
C111 C113 1.531(5) . ?
C117 117A 0.9600 . ?
C117 117B 0.9600 . ?
C117 117C 0.9600 . ?
C2 C3 1.382(5) . ?
C2 H2 0.9300 . ?
C118 118A 0.9600 . ?
C118 118B 0.9598 . ?
C118 118C 0.9599 . ?
C3 C4 1.380(5) . ?
C3 H3 0.9302 . ?
C104 C105 1.380(5) . ?
C104 C103 1.385(5) . ?
C104 H104 0.9300 . ?
C4 C5 1.377(5) . ?
C4 H4 0.9301 . ?
C5 H5 0.9300 . ?
C105 H105 0.9301 . ?
C107 C108 1.521(5) . ?
C107 C110 1.530(6) . ?
C107 C109 1.535(5) . ?
C103 C102 1.385(5) . ?
C103 H103 0.9300 . ?
C116 116A 0.9598 . ?
C116 116B 0.9601 . ?
C116 116C 0.9600 . ?
C102 H102 0.9299 . ?
C7 C9 1.525(5) . ?
C7 C10 1.531(5) . ?
C7 C8 1.534(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9601 . ?
C18 H18C 0.9597 . ?
C108 108A 0.9600 . ?
C108 108B 0.9599 . ?
C108 108C 0.9600 . ?
C112 112A 0.9600 . ?
C112 112B 0.9601 . ?
C112 112C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9598 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9599 . ?
C110 110A 0.9601 . ?
C110 110B 0.9598 . ?
C110 110C 0.9600 . ?
C10 H10A 0.9599 . ?
C10 H10B 0.9597 . ?
C10 H10C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9601 . ?
C8 H8C 0.9599 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9602 . ?
C14 H14C 0.9601 . ?
C12 H12A 0.9599 . ?
C12 H12B 0.9599 . ?
C12 H12C 0.9600 . ?
C109 109A 0.9599 . ?
C109 109B 0.9600 . ?
C109 109C 0.9601 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C114 114A 0.9600 . ?
C114 114B 0.9602 . ?
C114 114C 0.9599 . ?
C113 113A 0.9600 . ?
C113 113B 0.9601 . ?
C113 113C 0.9599 . ?

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
C115 Ge2 C116 115.39(17) . . ?
C115 Ge2 Cl2 106.33(13) . . ?
C116 Ge2 Cl2 103.22(15) . . ?
C115 Ge2 P2 105.98(11) . . ?
C116 Ge2 P2 116.98(13) . . ?
Cl2 Ge2 P2 108.26(4) . . ?
C16 Ge1 C15 115.49(17) . . ?
C16 Ge1 Cl1 105.62(14) . . ?
C15 Ge1 Cl1 104.16(15) . . ?
C16 Ge1 P1 107.85(12) . . ?
C15 Ge1 P1 115.76(14) . . ?
Cl1 Ge1 P1 107.09(4) . . ?
N1 P1 N2 94.76(14) . . ?
N1 P1 C1 113.96(14) . . ?
N2 P1 C1 113.07(15) . . ?
N1 P1 Ge1 114.83(10) . . ?
N2 P1 Ge1 111.28(10) . . ?
C1 P1 Ge1 108.51(11) . . ?
N1 P1 Al1 47.32(10) . . ?
N2 P1 Al1 47.47(10) . . ?
C1 P1 Al1 127.56(11) . . ?
Ge1 P1 Al1 123.87(4) . . ?
N3 P2 N4 94.69(14) . . ?
N3 P2 C101 113.30(15) . . ?
N4 P2 C101 113.02(14) . . ?
N3 P2 Ge2 114.75(10) . . ?
N4 P2 Ge2 110.90(10) . . ?
C101 P2 Ge2 109.56(11) . . ?
N3 P2 Al2 47.51(10) . . ?
N4 P2 Al2 47.19(10) . . ?
C101 P2 Al2 126.41(11) . . ?
Ge2 P2 Al2 123.96(4) . . ?
N4 Al2 N3 76.78(12) . . ?
N4 Al2 C117 116.10(15) . . ?
N3 Al2 C117 115.14(15) . . ?
N4 Al2 C118 113.99(16) . . ?
N3 Al2 C118 115.64(15) . . ?
C117 Al2 C118 114.15(17) . . ?
N4 Al2 P2 38.55(8) . . ?
N3 Al2 P2 38.24(8) . . ?
C117 Al2 P2 122.80(12) . . ?
C118 Al2 P2 123.05(13) . . ?
N1 Al1 N2 76.62(12) . . ?
N1 Al1 C17 115.15(14) . . ?
N2 Al1 C17 116.30(15) . . ?
N1 Al1 C18 115.21(15) . . ?
N2 Al1 C18 113.70(16) . . ?
C17 Al1 C18 114.57(17) . . ?
N1 Al1 P1 38.16(8) . . ?
N2 Al1 P1 38.48(8) . . ?
C17 Al1 P1 122.53(12) . . ?
C18 Al1 P1 122.90(13) . . ?
C111 N4 P2 132.1(2) . . ?
C111 N4 Al2 133.4(2) . . ?
P2 N4 Al2 94.26(13) . . ?
C7 N1 P1 133.1(2) . . ?
C7 N1 Al1 132.4(2) . . ?
P1 N1 Al1 94.52(13) . . ?
C6 C1 C2 119.2(3) . . ?
C6 C1 P1 123.8(3) . . ?
C2 C1 P1 117.0(2) . . ?
C11 N2 P1 132.1(2) . . ?
C11 N2 Al1 133.6(2) . . ?
P1 N2 Al1 94.04(13) . . ?
Ge2 C115 115A 109.5 . . ?
Ge2 C115 115B 109.3 . . ?
115A C115 115B 109.5 . . ?
Ge2 C115 115C 109.5 . . ?
115A C115 115C 109.5 . . ?
115B C115 115C 109.5 . . ?
C106 C101 C102 119.1(3) . . ?
C106 C101 P2 124.2(3) . . ?
C102 C101 P2 116.7(3) . . ?
C107 N3 P2 132.4(2) . . ?
C107 N3 Al2 133.3(2) . . ?
P2 N3 Al2 94.25(14) . . ?
N2 C11 C14 109.9(3) . . ?
N2 C11 C13 111.7(3) . . ?
C14 C11 C13 110.7(3) . . ?
N2 C11 C12 106.3(3) . . ?
C14 C11 C12 108.7(4) . . ?
C13 C11 C12 109.3(4) . . ?
C101 C106 C105 120.6(3) . . ?
C101 C106 H106 119.8 . . ?
C105 C106 H106 119.7 . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 119.9 . . ?
Al1 C17 H17A 109.4 . . ?
Al1 C17 H17B 109.4 . . ?
H17A C17 H17B 109.5 . . ?
Al1 C17 H17C 109.6 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Ge1 C16 H16A 109.4 . . ?
Ge1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Ge1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C111 C112 112.4(3) . . ?
N4 C111 C114 107.0(3) . . ?
C112 C111 C114 109.1(3) . . ?
N4 C111 C113 110.2(3) . . ?
C112 C111 C113 109.5(3) . . ?
C114 C111 C113 108.5(3) . . ?
Al2 C117 117A 109.5 . . ?
Al2 C117 117B 109.2 . . ?
117A C117 117B 109.5 . . ?
Al2 C117 117C 109.6 . . ?
117A C117 117C 109.5 . . ?
117B C117 117C 109.5 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 120.0 . . ?
Al2 C118 118A 109.5 . . ?
Al2 C118 118B 109.5 . . ?
118A C118 118B 109.5 . . ?
Al2 C118 118C 109.4 . . ?
118A C118 118C 109.5 . . ?
118B C118 118C 109.5 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.7 . . ?
C105 C104 C103 120.3(3) . . ?
C105 C104 H104 119.8 . . ?
C103 C104 H104 119.9 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.2 . . ?
C104 C105 C106 119.7(3) . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.3 . . ?
N3 C107 C108 112.7(3) . . ?
N3 C107 C110 105.8(3) . . ?
C108 C107 C110 109.5(3) . . ?
N3 C107 C109 109.9(3) . . ?
C108 C107 C109 110.0(3) . . ?
C110 C107 C109 108.8(3) . . ?
C104 C103 C102 119.8(3) . . ?
C104 C103 H103 120.1 . . ?
C102 C103 H103 120.1 . . ?
Ge2 C116 116A 109.7 . . ?
Ge2 C116 116B 109.4 . . ?
116A C116 116B 109.5 . . ?
Ge2 C116 116C 109.3 . . ?
116A C116 116C 109.5 . . ?
116B C116 116C 109.5 . . ?
C103 C102 C101 120.6(3) . . ?
C103 C102 H102 119.7 . . ?
C101 C102 H102 119.7 . . ?
N1 C7 C9 112.5(3) . . ?
N1 C7 C10 109.9(3) . . ?
C9 C7 C10 110.2(3) . . ?
N1 C7 C8 106.3(3) . . ?
C9 C7 C8 109.1(3) . . ?
C10 C7 C8 108.6(3) . . ?
Al1 C18 H18A 109.3 . . ?
Al1 C18 H18B 109.3 . . ?
H18A C18 H18B 109.5 . . ?
Al1 C18 H18C 109.7 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C107 C108 108A 109.6 . . ?
C107 C108 108B 109.2 . . ?
108A C108 108B 109.5 . . ?
C107 C108 108C 109.7 . . ?
108A C108 108C 109.5 . . ?
108B C108 108C 109.5 . . ?
C111 C112 112A 109.6 . . ?
C111 C112 112B 109.5 . . ?
112A C112 112B 109.5 . . ?
C111 C112 112C 109.4 . . ?
112A C112 112C 109.5 . . ?
112B C112 112C 109.5 . . ?
C11 C13 H13A 109.3 . . ?
C11 C13 H13B 109.6 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Ge1 C15 H15A 109.6 . . ?
Ge1 C15 H15B 109.3 . . ?
H15A C15 H15B 109.5 . . ?
Ge1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C107 C110 110A 109.3 . . ?
C107 C110 110B 109.4 . . ?
110A C110 110B 109.5 . . ?
C107 C110 110C 109.7 . . ?
110A C110 110C 109.5 . . ?
110B C110 110C 109.5 . . ?
C7 C10 H10A 109.4 . . ?
C7 C10 H10B 109.6 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.4 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.7 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C14 H14A 109.6 . . ?
C11 C14 H14B 109.6 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.2 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.3 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C107 C109 109A 109.6 . . ?
C107 C109 109B 109.5 . . ?
109A C109 109B 109.5 . . ?
C107 C109 109C 109.3 . . ?
109A C109 109C 109.5 . . ?
109B C109 109C 109.5 . . ?
C7 C9 H9A 109.6 . . ?
C7 C9 H9B 109.4 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.4 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C111 C114 114A 109.5 . . ?
C111 C114 114B 109.4 . . ?
114A C114 114B 109.5 . . ?
C111 C114 114C 109.5 . . ?
114A C114 114C 109.5 . . ?
114B C114 114C 109.5 . . ?
C111 C113 113A 109.6 . . ?
C111 C113 113B 109.4 . . ?
113A C113 113B 109.5 . . ?
C111 C113 113C 109.4 . . ?
113A C113 113C 109.5 . . ?
113B C113 113C 109.5 . . ?

_refine_diff_density_max         0.933
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.094

