# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_mo_lms211b_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2342027'
loop_
_audit_author_name
_audit_author_address
'Manuel Schmitt'
;University Heidelberg
Germany
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V130 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C64 H78 Al N6 O3 P'
_chemical_formula_moiety         
'C36 H48 Al N6 O2, C24 H20 P, C4 H10 O [+ solvent]'
_chemical_formula_weight         1037.27
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.8687(17)
_cell_length_b                   27.971(4)
_cell_length_c                   21.374(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.254(5)
_cell_angle_gamma                90
_cell_volume                     7066.1(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9254
_cell_measurement_theta_min      2.385
_cell_measurement_theta_max      25.804
_exptl_crystal_description       palte
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method 
'Crystallization by vapor diffusion of diethyl ether into a THF solution at -40°C.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.975
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            198888
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_theta_min         1.871
_diffrn_reflns_theta_max         26.486
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14534
_reflns_number_gt                10495
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker BIS V6.2.14/2020-04-30'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;Solvent channels with highly disordered solvent molecules were accounted for 
using the PLATON SQUEEZE method. The two detected voids contained a total of 468
 electrons, corresponding to a total of 8 diethyl ether and four THF molecules 
(496 electrons).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²+12.2083P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14534
_refine_ls_number_parameters     688
_refine_ls_number_restraints     900
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.1949
_refine_ls_wR_factor_gt          0.1782
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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

_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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.25271(7) 0.73915(3) 0.67184(4) 0.0315(2) Uani 1 1 d . . . . .
O1 O 0.29094(16) 0.69289(8) 0.61564(9) 0.0348(5) Uani 1 1 d . . . . .
O2 O 0.34948(17) 0.64276(8) 0.52230(10) 0.0379(5) Uani 1 1 d . . . . .
N1 N 0.32736(19) 0.72342(9) 0.75097(11) 0.0334(6) Uani 1 1 d . . . . .
N2 N 0.36267(19) 0.78690(9) 0.65303(11) 0.0330(5) Uani 1 1 d . . . . .
N3 N 0.15873(19) 0.76328(9) 0.59612(11) 0.0320(5) Uani 1 1 d . . . . .
N4 N 0.10834(19) 0.71919(9) 0.69996(11) 0.0337(6) Uani 1 1 d . . . . .
N5 N 0.27969(19) 0.70856(9) 0.55522(11) 0.0336(6) Uani 1 1 d . . . . .
N6 N 0.3079(2) 0.68295(10) 0.50828(11) 0.0356(6) Uani 1 1 d . . . . .
C1 C 0.3005(2) 0.68439(12) 0.78808(14) 0.0368(7) Uani 1 1 d . . . . .
C2 C 0.3779(3) 0.68176(13) 0.83955(14) 0.0415(7) Uani 1 1 d . . . . .
H2 H 0.379726 0.658292 0.871757 0.050 Uiso 1 1 calc R U . . .
C3 C 0.4546(3) 0.72014(13) 0.83629(14) 0.0439(8) Uani 1 1 d . . . . .
H3 H 0.517141 0.727233 0.865793 0.053 Uiso 1 1 calc R U . . .
C4 C 0.4217(2) 0.74528(12) 0.78246(13) 0.0367(7) Uani 1 1 d . . . . .
C5 C 0.4659(3) 0.79311(12) 0.76251(13) 0.0375(7) Uani 1 1 d . . . . .
C6 C 0.4586(2) 0.79930(12) 0.69212(13) 0.0345(7) Uani 1 1 d . . . . .
C7 C 0.5380(2) 0.81931(13) 0.65699(15) 0.0408(7) Uani 1 1 d . . . . .
H7 H 0.610442 0.830900 0.672509 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4921(2) 0.81946(12) 0.59374(14) 0.0390(7) Uani 1 1 d . . . . .
H8 H 0.528316 0.830818 0.558781 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3855(2) 0.80015(12) 0.59205(13) 0.0339(6) Uani 1 1 d . . . . .
C10 C 0.3020(2) 0.79699(12) 0.53340(13) 0.0343(7) Uani 1 1 d . . . . .
C11 C 0.2186(2) 0.75445(12) 0.54033(13) 0.0341(7) Uani 1 1 d . . . . .
C12 C 0.1240(2) 0.74674(12) 0.48942(14) 0.0389(7) Uani 1 1 d . . . . .
H12 H 0.132874 0.738060 0.447184 0.047 Uiso 1 1 calc R U . . .
C13 C 0.0258(3) 0.75409(13) 0.51334(15) 0.0419(8) Uani 1 1 d . . . . .
H13 H -0.047209 0.752829 0.491161 0.050 Uiso 1 1 calc R U . . .
C14 C 0.0517(2) 0.76457(12) 0.58069(14) 0.0363(7) Uani 1 1 d . . . . .
C15 C -0.0271(2) 0.77238(12) 0.63110(14) 0.0369(7) Uani 1 1 d . . . . .
C16 C -0.0020(2) 0.73257(12) 0.67918(14) 0.0357(7) Uani 1 1 d . . . . .
C17 C -0.0781(3) 0.70439(12) 0.70722(16) 0.0413(7) Uani 1 1 d . . . . .
H17 H -0.158278 0.706491 0.701218 0.050 Uiso 1 1 calc R U . . .
C18 C -0.0151(3) 0.67211(12) 0.74619(16) 0.0418(8) Uani 1 1 d . . . . .
H18 H -0.045007 0.647873 0.771063 0.050 Uiso 1 1 calc R U . . .
C19 C 0.0985(3) 0.68169(12) 0.74216(14) 0.0366(7) Uani 1 1 d . . . . .
C20 C 0.1992(3) 0.65289(12) 0.77042(14) 0.0379(7) Uani 1 1 d . . . . .
C21 C 0.5901(3) 0.79949(14) 0.79073(15) 0.0459(8) Uani 1 1 d . . . . .
H21A H 0.616730 0.831250 0.777923 0.055 Uiso 1 1 calc R U . . .
H21B H 0.590939 0.799656 0.837087 0.055 Uiso 1 1 calc R U . . .
C22 C 0.6746(3) 0.76191(15) 0.77242(16) 0.0501(9) Uani 1 1 d . . . . .
H22A H 0.673414 0.760545 0.726554 0.075 Uiso 1 1 calc R U . . .
H22B H 0.653807 0.730594 0.788422 0.075 Uiso 1 1 calc R U . . .
H22C H 0.750726 0.770492 0.790558 0.075 Uiso 1 1 calc R U . . .
C23 C 0.3929(3) 0.83296(13) 0.78969(16) 0.0478(8) Uani 1 1 d . . . . .
H23A H 0.312880 0.827332 0.774158 0.057 Uiso 1 1 calc R U . . .
H23B H 0.398847 0.829428 0.835964 0.057 Uiso 1 1 calc R U . . .
C24 C 0.4221(4) 0.88399(16) 0.7746(2) 0.0721(12) Uani 1 1 d . . . . .
H24A H 0.415755 0.888417 0.728970 0.108 Uiso 1 1 calc R U . . .
H24B H 0.499739 0.890944 0.791877 0.108 Uiso 1 1 calc R U . . .
H24C H 0.369743 0.905729 0.793302 0.108 Uiso 1 1 calc R U . . .
C25 C 0.3698(3) 0.79053(13) 0.47583(13) 0.0385(7) Uani 1 1 d . . . . .
H25A H 0.428128 0.815927 0.477392 0.046 Uiso 1 1 calc R U . . .
H25B H 0.410225 0.759591 0.480611 0.046 Uiso 1 1 calc R U . . .
C26 C 0.3069(3) 0.79146(16) 0.41101(15) 0.0540(10) Uani 1 1 d . . . . .
H26A H 0.360159 0.798277 0.379713 0.081 Uiso 1 1 calc R U . . .
H26B H 0.248675 0.816381 0.409321 0.081 Uiso 1 1 calc R U . . .
H26C H 0.271158 0.760334 0.401991 0.081 Uiso 1 1 calc R U . . .
C27 C 0.2299(3) 0.84387(12) 0.52751(15) 0.0391(7) Uani 1 1 d . . . . .
H27A H 0.170720 0.840184 0.492051 0.047 Uiso 1 1 calc R U . . .
H27B H 0.191141 0.847822 0.566283 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2966(3) 0.88879(14) 0.51718(18) 0.0517(9) Uani 1 1 d . . . . .
H28A H 0.329219 0.886691 0.476787 0.078 Uiso 1 1 calc R U . . .
H28B H 0.357404 0.892215 0.551094 0.078 Uiso 1 1 calc R U . . .
H28C H 0.246264 0.916593 0.516959 0.078 Uiso 1 1 calc R U . . .
C29 C 0.2269(3) 0.61476(12) 0.72063(15) 0.0411(7) Uani 1 1 d . . . . .
H29A H 0.156917 0.596755 0.707460 0.049 Uiso 1 1 calc R U . . .
H29B H 0.250177 0.631607 0.683164 0.049 Uiso 1 1 calc R U . . .
C30 C 0.3195(3) 0.57910(14) 0.74301(18) 0.0517(9) Uani 1 1 d . . . . .
H30A H 0.341479 0.560661 0.707078 0.078 Uiso 1 1 calc R U . . .
H30B H 0.291064 0.557346 0.773867 0.078 Uiso 1 1 calc R U . . .
H30C H 0.385476 0.596437 0.762437 0.078 Uiso 1 1 calc R U . . .
C31 C 0.1657(3) 0.62536(13) 0.82888(16) 0.0453(8) Uani 1 1 d . . . . .
H31A H 0.103992 0.602953 0.814771 0.054 Uiso 1 1 calc R U . . .
H31B H 0.231474 0.605806 0.845200 0.054 Uiso 1 1 calc R U . . .
C32 C 0.1271(3) 0.65466(14) 0.88386(17) 0.0541(9) Uani 1 1 d . . . . .
H32A H 0.186421 0.677491 0.898379 0.081 Uiso 1 1 calc R U . . .
H32B H 0.112511 0.633123 0.918376 0.081 Uiso 1 1 calc R U . . .
H32C H 0.057604 0.672053 0.869883 0.081 Uiso 1 1 calc R U . . .
C33 C -0.0003(3) 0.82201(12) 0.66181(15) 0.0395(7) Uani 1 1 d . . . . .
H33A H 0.078169 0.821653 0.682068 0.047 Uiso 1 1 calc R U . . .
H33B H -0.004340 0.846678 0.628459 0.047 Uiso 1 1 calc R U . . .
C34 C -0.0801(3) 0.83582(14) 0.71047(16) 0.0473(8) Uani 1 1 d . . . . .
H34A H -0.156151 0.840993 0.689673 0.071 Uiso 1 1 calc R U . . .
H34B H -0.053169 0.865282 0.731690 0.071 Uiso 1 1 calc R U . . .
H34C H -0.082377 0.810078 0.741435 0.071 Uiso 1 1 calc R U . . .
C35 C -0.1522(2) 0.76960(14) 0.60288(16) 0.0444(8) Uani 1 1 d . . . . .
H35A H -0.163175 0.739252 0.579279 0.053 Uiso 1 1 calc R U . . .
H35B H -0.201399 0.768618 0.637827 0.053 Uiso 1 1 calc R U . . .
C36 C -0.1908(3) 0.81099(15) 0.55904(17) 0.0539(10) Uani 1 1 d . . . . .
H36A H -0.135241 0.815999 0.528479 0.081 Uiso 1 1 calc R U . . .
H36B H -0.197495 0.840171 0.583796 0.081 Uiso 1 1 calc R U . . .
H36C H -0.264463 0.803248 0.536804 0.081 Uiso 1 1 calc R U . . .
P1 P 0.30263(6) 0.38290(3) 0.50053(4) 0.03352(19) Uani 1 1 d . . . . .
C1_1 C 0.3549(2) 0.34098(11) 0.55920(13) 0.0348(7) Uani 1 1 d D U . . .
C2_1 C 0.2818(3) 0.31069(12) 0.58803(15) 0.0424(7) Uani 1 1 d D U . . .
H2_1 H 0.202801 0.311592 0.576042 0.051 Uiso 1 1 calc R U . . .
C3_1 C 0.3254(3) 0.27921(13) 0.63440(16) 0.0483(8) Uani 1 1 d D U . . .
H3_1 H 0.276150 0.258278 0.653876 0.058 Uiso 1 1 calc R U . . .
C4_1 C 0.4400(3) 0.27831(13) 0.65217(15) 0.0454(8) Uani 1 1 d D U . . .
H4_1 H 0.469277 0.257436 0.684767 0.055 Uiso 1 1 calc R U . . .
C5_1 C 0.5132(3) 0.30792(12) 0.62245(14) 0.0414(7) Uani 1 1 d D U . . .
H5_1 H 0.592292 0.306705 0.634342 0.050 Uiso 1 1 calc R U . . .
C6_1 C 0.4714(2) 0.33887(12) 0.57602(14) 0.0371(7) Uani 1 1 d D U . . .
H6_1 H 0.521455 0.358731 0.555462 0.045 Uiso 1 1 calc R U . . .
C1_2 C 0.1518(2) 0.37884(12) 0.48584(14) 0.0381(7) Uani 1 1 d D U . . .
C2_2 C 0.1025(2) 0.36392(12) 0.42760(15) 0.0401(7) Uani 1 1 d D U . . .
H2_2 H 0.148739 0.353884 0.396069 0.048 Uiso 1 1 calc R U . . .
C3_2 C -0.0146(3) 0.36370(13) 0.41557(18) 0.0481(8) Uani 1 1 d D U . . .
H3_2 H -0.048659 0.353789 0.375725 0.058 Uiso 1 1 calc R U . . .
C4_2 C -0.0809(3) 0.37797(13) 0.46191(18) 0.0501(9) Uani 1 1 d D U . . .
H4_2 H -0.160912 0.378248 0.453445 0.060 Uiso 1 1 calc R U . . .
C5_2 C -0.0327(3) 0.39194(13) 0.52078(18) 0.0503(9) Uani 1 1 d D U . . .
H5_2 H -0.079416 0.400992 0.552561 0.060 Uiso 1 1 calc R U . . .
C6_2 C 0.0836(3) 0.39260(13) 0.53281(17) 0.0453(8) Uani 1 1 d D U . . .
H6_2 H 0.117253 0.402359 0.572812 0.054 Uiso 1 1 calc R U . . .
C1_3 C 0.3655(2) 0.36942(12) 0.43003(14) 0.0355(7) Uani 1 1 d D U . . .
C2_3 C 0.3982(2) 0.32232(12) 0.41872(14) 0.0363(7) Uani 1 1 d D U . . .
H2_3 H 0.390971 0.298417 0.449669 0.044 Uiso 1 1 calc R U . . .
C3_3 C 0.4409(2) 0.31047(13) 0.36279(14) 0.0389(7) Uani 1 1 d D U . . .
H3_3 H 0.462650 0.278444 0.355317 0.047 Uiso 1 1 calc R U . . .
C4_3 C 0.4521(3) 0.34526(13) 0.31749(14) 0.0430(8) Uani 1 1 d D U . . .
H4_3 H 0.482503 0.337134 0.279301 0.052 Uiso 1 1 calc R U . . .
C5_3 C 0.4188(3) 0.39181(14) 0.32794(15) 0.0468(8) Uani 1 1 d D U . . .
H5_3 H 0.425473 0.415453 0.296579 0.056 Uiso 1 1 calc R U . . .
C6_3 C 0.3758(3) 0.40414(13) 0.38414(14) 0.0405(7) Uani 1 1 d D U . . .
H6_3 H 0.353509 0.436155 0.391226 0.049 Uiso 1 1 calc R U . . .
C1_4 C 0.3323(2) 0.44295(11) 0.52693(14) 0.0356(7) Uani 1 1 d D U . . .
C2_4 C 0.2776(3) 0.48083(12) 0.49424(15) 0.0398(7) Uani 1 1 d D U . . .
H2_4 H 0.226078 0.474512 0.458505 0.048 Uiso 1 1 calc R U . . .
C3_4 C 0.2977(3) 0.52735(12) 0.51345(15) 0.0431(7) Uani 1 1 d D U . . .
H3_4 H 0.260701 0.552918 0.490683 0.052 Uiso 1 1 calc R U . . .
C4_4 C 0.3718(3) 0.53691(13) 0.56578(17) 0.0470(8) Uani 1 1 d D U . . .
H4_4 H 0.386092 0.568972 0.578841 0.056 Uiso 1 1 calc R U . . .
C5_4 C 0.4251(3) 0.49924(13) 0.59914(17) 0.0507(9) Uani 1 1 d D U . . .
H5_4 H 0.475063 0.505780 0.635414 0.061 Uiso 1 1 calc R U . . .
C6_4 C 0.4064(3) 0.45265(13) 0.58030(16) 0.0446(8) Uani 1 1 d D U . . .
H6_4 H 0.443444 0.427211 0.603327 0.054 Uiso 1 1 calc R U . . .
O1_5 O 0.8699(2) 0.46718(11) 0.63773(13) 0.0652(7) Uani 1 1 d D U . . .
C1_5 C 0.7826(4) 0.45910(19) 0.6768(2) 0.0773(13) Uani 1 1 d D U . . .
H1A_5 H 0.734288 0.487912 0.677554 0.093 Uiso 1 1 calc R U . . .
H1B_5 H 0.815400 0.452609 0.720222 0.093 Uiso 1 1 calc R U . . .
C2_5 C 0.7129(4) 0.4175(2) 0.6528(2) 0.0808(14) Uani 1 1 d D U . . .
H2A_5 H 0.680923 0.423949 0.609700 0.121 Uiso 1 1 calc R U . . .
H2B_5 H 0.651433 0.412235 0.679649 0.121 Uiso 1 1 calc R U . . .
H2C_5 H 0.760573 0.388831 0.653171 0.121 Uiso 1 1 calc R U . . .
C3_5 C 0.9442(4) 0.50494(17) 0.6595(2) 0.0751(12) Uani 1 1 d D U . . .
H3A_5 H 0.974542 0.498770 0.703465 0.090 Uiso 1 1 calc R U . . .
H3B_5 H 0.902531 0.535635 0.658259 0.090 Uiso 1 1 calc R U . . .
C4_5 C 1.0398(4) 0.50776(17) 0.6180(3) 0.0829(14) Uani 1 1 d D U . . .
H4A_5 H 1.008964 0.511821 0.574193 0.124 Uiso 1 1 calc R U . . .
H4B_5 H 1.084342 0.478234 0.622032 0.124 Uiso 1 1 calc R U . . .
H4C_5 H 1.088393 0.535055 0.630695 0.124 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.850(2) . ?
Al1 N1 1.888(3) . ?
Al1 N2 1.935(3) . ?
Al1 N4 1.949(2) . ?
Al1 N3 1.997(3) . ?
O1 N5 1.359(3) . ?
O2 N6 1.253(3) . ?
N1 C4 1.394(4) . ?
N1 C1 1.403(4) . ?
N2 C6 1.393(4) . ?
N2 C9 1.405(4) . ?
N3 C14 1.283(4) . ?
N3 C11 1.464(3) . ?
N4 C16 1.394(4) . ?
N4 C19 1.395(4) . ?
N5 N6 1.301(3) . ?
N5 C11 1.494(4) . ?
C1 C2 1.369(4) . ?
C1 C20 1.510(4) . ?
C2 C3 1.413(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.512(5) . ?
C5 C6 1.509(4) . ?
C5 C21 1.551(4) . ?
C5 C23 1.556(5) . ?
C6 C7 1.376(4) . ?
C7 C8 1.410(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.528(4) . ?
C10 C25 1.542(4) . ?
C10 C11 1.563(4) . ?
C10 C27 1.564(4) . ?
C11 C12 1.506(4) . ?
C12 C13 1.330(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.474(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.506(4) . ?
C15 C16 1.526(5) . ?
C15 C35 1.552(4) . ?
C15 C33 1.556(5) . ?
C16 C17 1.377(4) . ?
C17 C18 1.398(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.520(4) . ?
C20 C31 1.550(4) . ?
C20 C29 1.563(4) . ?
C21 C22 1.529(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.510(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.513(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.512(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.529(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.537(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.520(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.533(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
P1 C1_3 1.782(3) . ?
P1 C1_1 1.786(3) . ?
P1 C1_2 1.792(3) . ?
P1 C1_4 1.796(3) . ?
C1_1 C2_1 1.395(4) . ?
C1_1 C6_1 1.398(4) . ?
C2_1 C3_1 1.390(5) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.379(5) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.395(4) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.375(4) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C1_2 C2_2 1.390(4) . ?
C1_2 C6_2 1.400(4) . ?
C2_2 C3_2 1.389(4) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.380(5) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.390(5) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.381(4) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C6_3 1.394(4) . ?
C1_3 C2_3 1.401(4) . ?
C2_3 C3_3 1.381(4) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.388(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.385(5) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.391(4) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C2_4 1.396(4) . ?
C1_4 C6_4 1.402(4) . ?
C2_4 C3_4 1.379(4) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.384(5) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.392(5) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.376(5) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
O1_5 C1_5 1.407(5) . ?
O1_5 C3_5 1.427(5) . ?
C1_5 C2_5 1.492(7) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1B_5 0.9900 . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C3_5 C4_5 1.505(6) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 N1 107.21(11) . . ?
O1 Al1 N2 97.91(10) . . ?
N1 Al1 N2 94.41(11) . . ?
O1 Al1 N4 105.96(11) . . ?
N1 Al1 N4 90.61(11) . . ?
N2 Al1 N4 152.94(12) . . ?
O1 Al1 N3 82.08(10) . . ?
N1 Al1 N3 170.45(11) . . ?
N2 Al1 N3 86.31(10) . . ?
N4 Al1 N3 84.56(10) . . ?
N5 O1 Al1 112.52(17) . . ?
C4 N1 C1 106.4(2) . . ?
C4 N1 Al1 128.4(2) . . ?
C1 N1 Al1 125.1(2) . . ?
C6 N2 C9 105.9(2) . . ?
C6 N2 Al1 125.2(2) . . ?
C9 N2 Al1 124.5(2) . . ?
C14 N3 C11 109.8(2) . . ?
C14 N3 Al1 133.2(2) . . ?
C11 N3 Al1 109.04(17) . . ?
C16 N4 C19 106.0(2) . . ?
C16 N4 Al1 130.6(2) . . ?
C19 N4 Al1 122.9(2) . . ?
N6 N5 O1 123.1(3) . . ?
N6 N5 C11 117.6(2) . . ?
O1 N5 C11 118.9(2) . . ?
O2 N6 N5 115.7(2) . . ?
C2 C1 N1 109.0(3) . . ?
C2 C1 C20 129.0(3) . . ?
N1 C1 C20 122.0(3) . . ?
C1 C2 C3 107.9(3) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
C4 C3 C2 107.2(3) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
C3 C4 N1 109.5(3) . . ?
C3 C4 C5 127.6(3) . . ?
N1 C4 C5 122.4(3) . . ?
C6 C5 C4 113.1(3) . . ?
C6 C5 C21 109.9(2) . . ?
C4 C5 C21 109.5(3) . . ?
C6 C5 C23 107.9(3) . . ?
C4 C5 C23 108.0(2) . . ?
C21 C5 C23 108.3(3) . . ?
C7 C6 N2 109.7(3) . . ?
C7 C6 C5 127.7(3) . . ?
N2 C6 C5 122.6(2) . . ?
C6 C7 C8 107.5(3) . . ?
C6 C7 H7 126.2 . . ?
C8 C7 H7 126.2 . . ?
C9 C8 C7 107.3(3) . . ?
C9 C8 H8 126.3 . . ?
C7 C8 H8 126.3 . . ?
C8 C9 N2 109.6(3) . . ?
C8 C9 C10 124.9(3) . . ?
N2 C9 C10 125.5(2) . . ?
C9 C10 C25 108.3(2) . . ?
C9 C10 C11 109.6(2) . . ?
C25 C10 C11 111.6(3) . . ?
C9 C10 C27 109.1(3) . . ?
C25 C10 C27 110.9(2) . . ?
C11 C10 C27 107.4(2) . . ?
N3 C11 N5 103.5(2) . . ?
N3 C11 C12 103.1(2) . . ?
N5 C11 C12 110.3(3) . . ?
N3 C11 C10 107.9(2) . . ?
N5 C11 C10 112.1(2) . . ?
C12 C11 C10 118.5(3) . . ?
C13 C12 C11 108.8(3) . . ?
C13 C12 H12 125.6 . . ?
C11 C12 H12 125.6 . . ?
C12 C13 C14 107.2(3) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
N3 C14 C13 111.0(3) . . ?
N3 C14 C15 119.0(3) . . ?
C13 C14 C15 129.8(3) . . ?
C14 C15 C16 106.3(2) . . ?
C14 C15 C35 110.4(3) . . ?
C16 C15 C35 110.2(3) . . ?
C14 C15 C33 108.3(2) . . ?
C16 C15 C33 110.3(3) . . ?
C35 C15 C33 111.1(3) . . ?
C17 C16 N4 110.0(3) . . ?
C17 C16 C15 128.0(3) . . ?
N4 C16 C15 122.0(2) . . ?
C16 C17 C18 107.0(3) . . ?
C16 C17 H17 126.5 . . ?
C18 C17 H17 126.5 . . ?
C19 C18 C17 108.0(3) . . ?
C19 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
C18 C19 N4 109.0(3) . . ?
C18 C19 C20 127.4(3) . . ?
N4 C19 C20 123.1(2) . . ?
C1 C20 C19 111.7(3) . . ?
C1 C20 C31 110.2(3) . . ?
C19 C20 C31 109.5(2) . . ?
C1 C20 C29 110.9(2) . . ?
C19 C20 C29 107.3(3) . . ?
C31 C20 C29 107.2(3) . . ?
C22 C21 C5 116.4(3) . . ?
C22 C21 H21A 108.2 . . ?
C5 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
C5 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C5 116.8(3) . . ?
C24 C23 H23A 108.1 . . ?
C5 C23 H23A 108.1 . . ?
C24 C23 H23B 108.1 . . ?
C5 C23 H23B 108.1 . . ?
H23A C23 H23B 107.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C10 118.6(3) . . ?
C26 C25 H25A 107.7 . . ?
C10 C25 H25A 107.7 . . ?
C26 C25 H25B 107.7 . . ?
C10 C25 H25B 107.7 . . ?
H25A C25 H25B 107.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C10 114.7(3) . . ?
C28 C27 H27A 108.6 . . ?
C10 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C10 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C20 115.0(3) . . ?
C30 C29 H29A 108.5 . . ?
C20 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C20 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C20 117.9(3) . . ?
C32 C31 H31A 107.8 . . ?
C20 C31 H31A 107.8 . . ?
C32 C31 H31B 107.8 . . ?
C20 C31 H31B 107.8 . . ?
H31A C31 H31B 107.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C15 113.5(3) . . ?
C34 C33 H33A 108.9 . . ?
C15 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C15 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C15 114.9(3) . . ?
C36 C35 H35A 108.5 . . ?
C15 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C15 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
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 . . ?
C1_3 P1 C1_1 108.02(14) . . ?
C1_3 P1 C1_2 109.09(14) . . ?
C1_1 P1 C1_2 111.01(14) . . ?
C1_3 P1 C1_4 112.23(14) . . ?
C1_1 P1 C1_4 110.36(14) . . ?
C1_2 P1 C1_4 106.14(14) . . ?
C2_1 C1_1 C6_1 120.1(3) . . ?
C2_1 C1_1 P1 121.2(2) . . ?
C6_1 C1_1 P1 118.7(2) . . ?
C3_1 C2_1 C1_1 119.6(3) . . ?
C3_1 C2_1 H2_1 120.2 . . ?
C1_1 C2_1 H2_1 120.2 . . ?
C4_1 C3_1 C2_1 120.1(3) . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C3_1 C4_1 C5_1 120.2(3) . . ?
C3_1 C4_1 H4_1 119.9 . . ?
C5_1 C4_1 H4_1 119.9 . . ?
C6_1 C5_1 C4_1 120.3(3) . . ?
C6_1 C5_1 H5_1 119.9 . . ?
C4_1 C5_1 H5_1 119.9 . . ?
C5_1 C6_1 C1_1 119.7(3) . . ?
C5_1 C6_1 H6_1 120.1 . . ?
C1_1 C6_1 H6_1 120.1 . . ?
C2_2 C1_2 C6_2 120.1(3) . . ?
C2_2 C1_2 P1 120.5(2) . . ?
C6_2 C1_2 P1 119.4(2) . . ?
C3_2 C2_2 C1_2 119.9(3) . . ?
C3_2 C2_2 H2_2 120.0 . . ?
C1_2 C2_2 H2_2 120.0 . . ?
C4_2 C3_2 C2_2 119.5(3) . . ?
C4_2 C3_2 H3_2 120.2 . . ?
C2_2 C3_2 H3_2 120.2 . . ?
C3_2 C4_2 C5_2 121.1(3) . . ?
C3_2 C4_2 H4_2 119.5 . . ?
C5_2 C4_2 H4_2 119.5 . . ?
C6_2 C5_2 C4_2 119.6(3) . . ?
C6_2 C5_2 H5_2 120.2 . . ?
C4_2 C5_2 H5_2 120.2 . . ?
C5_2 C6_2 C1_2 119.8(3) . . ?
C5_2 C6_2 H6_2 120.1 . . ?
C1_2 C6_2 H6_2 120.1 . . ?
C6_3 C1_3 C2_3 119.4(3) . . ?
C6_3 C1_3 P1 121.2(2) . . ?
C2_3 C1_3 P1 119.3(2) . . ?
C3_3 C2_3 C1_3 120.3(3) . . ?
C3_3 C2_3 H2_3 119.8 . . ?
C1_3 C2_3 H2_3 119.8 . . ?
C2_3 C3_3 C4_3 120.1(3) . . ?
C2_3 C3_3 H3_3 119.9 . . ?
C4_3 C3_3 H3_3 119.9 . . ?
C5_3 C4_3 C3_3 120.0(3) . . ?
C5_3 C4_3 H4_3 120.0 . . ?
C3_3 C4_3 H4_3 120.0 . . ?
C4_3 C5_3 C6_3 120.3(3) . . ?
C4_3 C5_3 H5_3 119.8 . . ?
C6_3 C5_3 H5_3 119.8 . . ?
C5_3 C6_3 C1_3 119.9(3) . . ?
C5_3 C6_3 H6_3 120.1 . . ?
C1_3 C6_3 H6_3 120.1 . . ?
C2_4 C1_4 C6_4 119.3(3) . . ?
C2_4 C1_4 P1 118.9(2) . . ?
C6_4 C1_4 P1 121.8(2) . . ?
C3_4 C2_4 C1_4 120.5(3) . . ?
C3_4 C2_4 H2_4 119.8 . . ?
C1_4 C2_4 H2_4 119.8 . . ?
C2_4 C3_4 C4_4 120.2(3) . . ?
C2_4 C3_4 H3_4 119.9 . . ?
C4_4 C3_4 H3_4 119.9 . . ?
C3_4 C4_4 C5_4 119.5(3) . . ?
C3_4 C4_4 H4_4 120.2 . . ?
C5_4 C4_4 H4_4 120.2 . . ?
C6_4 C5_4 C4_4 120.9(3) . . ?
C6_4 C5_4 H5_4 119.5 . . ?
C4_4 C5_4 H5_4 119.5 . . ?
C5_4 C6_4 C1_4 119.6(3) . . ?
C5_4 C6_4 H6_4 120.2 . . ?
C1_4 C6_4 H6_4 120.2 . . ?
C1_5 O1_5 C3_5 113.1(4) . . ?
O1_5 C1_5 C2_5 109.6(4) . . ?
O1_5 C1_5 H1A_5 109.7 . . ?
C2_5 C1_5 H1A_5 109.7 . . ?
O1_5 C1_5 H1B_5 109.7 . . ?
C2_5 C1_5 H1B_5 109.7 . . ?
H1A_5 C1_5 H1B_5 108.2 . . ?
C1_5 C2_5 H2A_5 109.5 . . ?
C1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
C1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
O1_5 C3_5 C4_5 108.9(4) . . ?
O1_5 C3_5 H3A_5 109.9 . . ?
C4_5 C3_5 H3A_5 109.9 . . ?
O1_5 C3_5 H3B_5 109.9 . . ?
C4_5 C3_5 H3B_5 109.9 . . ?
H3A_5 C3_5 H3B_5 108.3 . . ?
C3_5 C4_5 H4A_5 109.5 . . ?
C3_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C3_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Al1 O1 N5 -156.72(17) . . . . ?
N2 Al1 O1 N5 -59.58(18) . . . . ?
N4 Al1 O1 N5 107.53(18) . . . . ?
N3 Al1 O1 N5 25.55(17) . . . . ?
O1 Al1 N1 C4 105.7(3) . . . . ?
N2 Al1 N1 C4 6.0(3) . . . . ?
N4 Al1 N1 C4 -147.4(3) . . . . ?
O1 Al1 N1 C1 -70.1(2) . . . . ?
N2 Al1 N1 C1 -169.8(2) . . . . ?
N4 Al1 N1 C1 36.8(2) . . . . ?
Al1 O1 N5 N6 176.1(2) . . . . ?
Al1 O1 N5 C11 -12.2(3) . . . . ?
O1 N5 N6 O2 -1.8(4) . . . . ?
C11 N5 N6 O2 -173.7(2) . . . . ?
C4 N1 C1 C2 -1.7(3) . . . . ?
Al1 N1 C1 C2 174.9(2) . . . . ?
C4 N1 C1 C20 177.5(3) . . . . ?
Al1 N1 C1 C20 -5.9(4) . . . . ?
N1 C1 C2 C3 1.1(3) . . . . ?
C20 C1 C2 C3 -178.0(3) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 N1 -1.0(4) . . . . ?
C2 C3 C4 C5 170.6(3) . . . . ?
C1 N1 C4 C3 1.6(3) . . . . ?
Al1 N1 C4 C3 -174.8(2) . . . . ?
C1 N1 C4 C5 -170.5(3) . . . . ?
Al1 N1 C4 C5 13.1(4) . . . . ?
C3 C4 C5 C6 151.4(3) . . . . ?
N1 C4 C5 C6 -38.0(4) . . . . ?
C3 C4 C5 C21 28.5(4) . . . . ?
N1 C4 C5 C21 -161.0(3) . . . . ?
C3 C4 C5 C23 -89.3(4) . . . . ?
N1 C4 C5 C23 81.3(3) . . . . ?
C9 N2 C6 C7 -0.2(4) . . . . ?
Al1 N2 C6 C7 157.0(2) . . . . ?
C9 N2 C6 C5 176.9(3) . . . . ?
Al1 N2 C6 C5 -25.9(4) . . . . ?
C4 C5 C6 C7 -138.6(3) . . . . ?
C21 C5 C6 C7 -15.8(5) . . . . ?
C23 C5 C6 C7 102.0(4) . . . . ?
C4 C5 C6 N2 45.0(4) . . . . ?
C21 C5 C6 N2 167.7(3) . . . . ?
C23 C5 C6 N2 -74.4(4) . . . . ?
N2 C6 C7 C8 -0.4(4) . . . . ?
C5 C6 C7 C8 -177.2(3) . . . . ?
C6 C7 C8 C9 0.8(4) . . . . ?
C7 C8 C9 N2 -0.9(4) . . . . ?
C7 C8 C9 C10 175.1(3) . . . . ?
C6 N2 C9 C8 0.7(3) . . . . ?
Al1 N2 C9 C8 -156.7(2) . . . . ?
C6 N2 C9 C10 -175.3(3) . . . . ?
Al1 N2 C9 C10 27.3(4) . . . . ?
C8 C9 C10 C25 32.1(4) . . . . ?
N2 C9 C10 C25 -152.6(3) . . . . ?
C8 C9 C10 C11 154.0(3) . . . . ?
N2 C9 C10 C11 -30.6(4) . . . . ?
C8 C9 C10 C27 -88.7(4) . . . . ?
N2 C9 C10 C27 86.7(4) . . . . ?
C14 N3 C11 N5 -119.4(3) . . . . ?
Al1 N3 C11 N5 33.9(2) . . . . ?
C14 N3 C11 C12 -4.5(3) . . . . ?
Al1 N3 C11 C12 148.8(2) . . . . ?
C14 N3 C11 C10 121.7(3) . . . . ?
Al1 N3 C11 C10 -85.1(2) . . . . ?
N6 N5 C11 N3 156.6(2) . . . . ?
O1 N5 C11 N3 -15.6(3) . . . . ?
N6 N5 C11 C12 46.9(3) . . . . ?
O1 N5 C11 C12 -125.3(2) . . . . ?
N6 N5 C11 C10 -87.4(3) . . . . ?
O1 N5 C11 C10 100.4(3) . . . . ?
C9 C10 C11 N3 59.6(3) . . . . ?
C25 C10 C11 N3 179.5(2) . . . . ?
C27 C10 C11 N3 -58.8(3) . . . . ?
C9 C10 C11 N5 -53.7(3) . . . . ?
C25 C10 C11 N5 66.2(3) . . . . ?
C27 C10 C11 N5 -172.1(2) . . . . ?
C9 C10 C11 C12 176.1(2) . . . . ?
C25 C10 C11 C12 -63.9(3) . . . . ?
C27 C10 C11 C12 57.7(3) . . . . ?
N3 C11 C12 C13 4.2(4) . . . . ?
N5 C11 C12 C13 114.2(3) . . . . ?
C10 C11 C12 C13 -114.8(3) . . . . ?
C11 C12 C13 C14 -2.5(4) . . . . ?
C11 N3 C14 C13 3.2(4) . . . . ?
Al1 N3 C14 C13 -141.1(3) . . . . ?
C11 N3 C14 C15 178.9(3) . . . . ?
Al1 N3 C14 C15 34.6(5) . . . . ?
C12 C13 C14 N3 -0.4(4) . . . . ?
C12 C13 C14 C15 -175.5(3) . . . . ?
N3 C14 C15 C16 -57.0(4) . . . . ?
C13 C14 C15 C16 117.8(4) . . . . ?
N3 C14 C15 C35 -176.5(3) . . . . ?
C13 C14 C15 C35 -1.8(5) . . . . ?
N3 C14 C15 C33 61.6(4) . . . . ?
C13 C14 C15 C33 -123.7(4) . . . . ?
C19 N4 C16 C17 -0.1(3) . . . . ?
Al1 N4 C16 C17 171.9(2) . . . . ?
C19 N4 C16 C15 -178.9(3) . . . . ?
Al1 N4 C16 C15 -6.9(4) . . . . ?
C14 C15 C16 C17 -134.6(3) . . . . ?
C35 C15 C16 C17 -14.9(4) . . . . ?
C33 C15 C16 C17 108.2(3) . . . . ?
C14 C15 C16 N4 44.0(4) . . . . ?
C35 C15 C16 N4 163.7(3) . . . . ?
C33 C15 C16 N4 -73.3(3) . . . . ?
N4 C16 C17 C18 -0.6(4) . . . . ?
C15 C16 C17 C18 178.1(3) . . . . ?
C16 C17 C18 C19 1.1(4) . . . . ?
C17 C18 C19 N4 -1.2(4) . . . . ?
C17 C18 C19 C20 -172.9(3) . . . . ?
C16 N4 C19 C18 0.8(3) . . . . ?
Al1 N4 C19 C18 -172.0(2) . . . . ?
C16 N4 C19 C20 173.0(3) . . . . ?
Al1 N4 C19 C20 0.2(4) . . . . ?
C2 C1 C20 C19 141.0(3) . . . . ?
N1 C1 C20 C19 -38.0(4) . . . . ?
C2 C1 C20 C31 19.1(4) . . . . ?
N1 C1 C20 C31 -159.9(3) . . . . ?
C2 C1 C20 C29 -99.4(4) . . . . ?
N1 C1 C20 C29 81.6(3) . . . . ?
C18 C19 C20 C1 -148.6(3) . . . . ?
N4 C19 C20 C1 40.7(4) . . . . ?
C18 C19 C20 C31 -26.3(4) . . . . ?
N4 C19 C20 C31 163.0(3) . . . . ?
C18 C19 C20 C29 89.7(4) . . . . ?
N4 C19 C20 C29 -81.0(4) . . . . ?
C6 C5 C21 C22 -65.6(4) . . . . ?
C4 C5 C21 C22 59.2(3) . . . . ?
C23 C5 C21 C22 176.8(3) . . . . ?
C6 C5 C23 C24 -56.7(4) . . . . ?
C4 C5 C23 C24 -179.3(3) . . . . ?
C21 C5 C23 C24 62.2(4) . . . . ?
C9 C10 C25 C26 -173.9(3) . . . . ?
C11 C10 C25 C26 65.4(4) . . . . ?
C27 C10 C25 C26 -54.3(4) . . . . ?
C9 C10 C27 C28 64.2(3) . . . . ?
C25 C10 C27 C28 -55.0(4) . . . . ?
C11 C10 C27 C28 -177.1(3) . . . . ?
C1 C20 C29 C30 63.3(4) . . . . ?
C19 C20 C29 C30 -174.6(3) . . . . ?
C31 C20 C29 C30 -57.1(4) . . . . ?
C1 C20 C31 C32 62.9(4) . . . . ?
C19 C20 C31 C32 -60.2(4) . . . . ?
C29 C20 C31 C32 -176.3(3) . . . . ?
C14 C15 C33 C34 175.8(3) . . . . ?
C16 C15 C33 C34 -68.3(3) . . . . ?
C35 C15 C33 C34 54.3(4) . . . . ?
C14 C15 C35 C36 -69.0(4) . . . . ?
C16 C15 C35 C36 173.9(3) . . . . ?
C33 C15 C35 C36 51.3(4) . . . . ?
C1_3 P1 C1_1 C2_1 -120.3(3) . . . . ?
C1_2 P1 C1_1 C2_1 -0.7(3) . . . . ?
C1_4 P1 C1_1 C2_1 116.7(3) . . . . ?
C1_3 P1 C1_1 C6_1 59.7(3) . . . . ?
C1_2 P1 C1_1 C6_1 179.3(2) . . . . ?
C1_4 P1 C1_1 C6_1 -63.3(3) . . . . ?
C6_1 C1_1 C2_1 C3_1 1.3(5) . . . . ?
P1 C1_1 C2_1 C3_1 -178.7(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.7(5) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.9(5) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.2(5) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.8(5) . . . . ?
C2_1 C1_1 C6_1 C5_1 -2.1(5) . . . . ?
P1 C1_1 C6_1 C5_1 178.0(2) . . . . ?
C1_3 P1 C1_2 C2_2 3.9(3) . . . . ?
C1_1 P1 C1_2 C2_2 -115.0(3) . . . . ?
C1_4 P1 C1_2 C2_2 125.0(3) . . . . ?
C1_3 P1 C1_2 C6_2 -173.7(3) . . . . ?
C1_1 P1 C1_2 C6_2 67.4(3) . . . . ?
C1_4 P1 C1_2 C6_2 -52.5(3) . . . . ?
C6_2 C1_2 C2_2 C3_2 1.4(5) . . . . ?
P1 C1_2 C2_2 C3_2 -176.1(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.5(5) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.9(6) . . . . ?
C3_2 C4_2 C5_2 C6_2 1.4(6) . . . . ?
C4_2 C5_2 C6_2 C1_2 -0.5(6) . . . . ?
C2_2 C1_2 C6_2 C5_2 -0.9(5) . . . . ?
P1 C1_2 C6_2 C5_2 176.7(3) . . . . ?
C1_1 P1 C1_3 C6_3 -156.2(2) . . . . ?
C1_2 P1 C1_3 C6_3 83.0(3) . . . . ?
C1_4 P1 C1_3 C6_3 -34.3(3) . . . . ?
C1_1 P1 C1_3 C2_3 28.1(3) . . . . ?
C1_2 P1 C1_3 C2_3 -92.7(3) . . . . ?
C1_4 P1 C1_3 C2_3 150.0(2) . . . . ?
C6_3 C1_3 C2_3 C3_3 0.4(4) . . . . ?
P1 C1_3 C2_3 C3_3 176.2(2) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.2(4) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.9(5) . . . . ?
C3_3 C4_3 C5_3 C6_3 1.0(5) . . . . ?
C4_3 C5_3 C6_3 C1_3 -0.4(5) . . . . ?
C2_3 C1_3 C6_3 C5_3 -0.3(4) . . . . ?
P1 C1_3 C6_3 C5_3 -176.0(2) . . . . ?
C1_3 P1 C1_4 C2_4 73.2(3) . . . . ?
C1_1 P1 C1_4 C2_4 -166.3(2) . . . . ?
C1_2 P1 C1_4 C2_4 -45.9(3) . . . . ?
C1_3 P1 C1_4 C6_4 -108.5(3) . . . . ?
C1_1 P1 C1_4 C6_4 12.0(3) . . . . ?
C1_2 P1 C1_4 C6_4 132.4(3) . . . . ?
C6_4 C1_4 C2_4 C3_4 1.2(4) . . . . ?
P1 C1_4 C2_4 C3_4 179.6(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.6(4) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.5(5) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.9(5) . . . . ?
C4_4 C5_4 C6_4 C1_4 -0.3(5) . . . . ?
C2_4 C1_4 C6_4 C5_4 -0.8(5) . . . . ?
P1 C1_4 C6_4 C5_4 -179.1(3) . . . . ?
C3_5 O1_5 C1_5 C2_5 -176.8(4) . . . . ?
C1_5 O1_5 C3_5 C4_5 175.0(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_lms411b_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2342028'
loop_
_audit_author_name
_audit_author_address
'Manuel Schmitt'
;University Heidelberg
Germany
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V130 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C58 H57 Al N5 O P'
_chemical_formula_moiety         'C34 H37 Al N5 O, C24 H20 P [+ solvent]'
_chemical_formula_weight         898.03
_chemical_melting_point          ?
_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                   12.7974(8)
_cell_length_b                   13.9223(8)
_cell_length_c                   17.5632(10)
_cell_angle_alpha                72.594(2)
_cell_angle_beta                 80.317(2)
_cell_angle_gamma                63.381(2)
_cell_volume                     2667.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9380
_cell_measurement_theta_min      2.6395
_cell_measurement_theta_max      33.294
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method 
'Crystallization by vapor diffusion of n-pentane into a DCM/ toluene soltion.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            180426
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_theta_min         2.116
_diffrn_reflns_theta_max         33.812
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20863
_reflns_number_gt                16636
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       
'Bruker BIS V6.2.15/2021-03-15 and APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;Highly dissordered solvent molecules were accounted for with the PLATON SQUEEZE 
method. A total of 141 electrons were 
found in a volume of 466Å³ in 1 void per unit cell. 
This is consistent with the presence of 3 [CH2Cl2] molecules per per unit cell 
(126).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0617P)²+0.7162P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         20863
_refine_ls_number_parameters     603
_refine_ls_number_restraints     1245
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1225
_refine_ls_wR_factor_gt          0.1122
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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_
_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 0.45540(2) 0.42070(2) 0.17924(2) 0.01580(5) Uani 1 1 d . . . . .
Al1 Al 0.80268(2) 0.77326(2) 0.24653(2) 0.01523(5) Uani 1 1 d . . . . .
C1 C 0.61915(8) 0.90187(8) 0.34748(6) 0.02104(17) Uani 1 1 d . . . . .
C2 C 0.60663(9) 0.95529(9) 0.40535(6) 0.02557(19) Uani 1 1 d . . . . .
H2 H 0.535984 1.008971 0.422376 0.031 Uiso 1 1 calc R U . . .
C3 C 0.71981(9) 0.91458(9) 0.43468(6) 0.02512(19) Uani 1 1 d . . . . .
H3 H 0.738630 0.936296 0.475032 0.030 Uiso 1 1 calc R U . . .
C4 C 0.79751(8) 0.83770(8) 0.39386(6) 0.02087(16) Uani 1 1 d . . . . .
C5 C 0.92503(8) 0.75910(8) 0.41488(6) 0.02134(17) Uani 1 1 d . . . . .
C6 C 1.00465(8) 0.72595(7) 0.33853(5) 0.01860(15) Uani 1 1 d . . . . .
C7 C 1.02922(8) 0.82217(8) 0.26930(6) 0.02051(16) Uani 1 1 d . . . . .
C8 C 1.00475(8) 0.82357(7) 0.18652(6) 0.01823(15) Uani 1 1 d . . . . .
C9 C 1.06448(8) 0.84479(8) 0.11469(6) 0.02095(17) Uani 1 1 d . . . . .
H9 H 1.140045 0.844031 0.107991 0.025 Uiso 1 1 calc R U . . .
C10 C 0.99127(8) 0.86795(8) 0.05280(6) 0.02082(16) Uani 1 1 d . . . . .
H10 H 1.008808 0.885467 -0.003007 0.025 Uiso 1 1 calc R U . . .
C11 C 0.88976(8) 0.86016(7) 0.08919(5) 0.01717(15) Uani 1 1 d . . . . .
C12 C 0.78515(8) 0.87107(7) 0.05124(5) 0.01825(15) Uani 1 1 d . . . . .
C13 C 0.67395(8) 0.91214(7) 0.10241(5) 0.01777(15) Uani 1 1 d . . . . .
C14 C 0.56706(8) 0.99964(8) 0.08041(6) 0.02108(17) Uani 1 1 d . . . . .
H14 H 0.546416 1.045333 0.028004 0.025 Uiso 1 1 calc R U . . .
C15 C 0.49357(8) 1.00862(8) 0.15084(6) 0.02203(17) Uani 1 1 d . . . . .
H15 H 0.414788 1.061376 0.154388 0.026 Uiso 1 1 calc R U . . .
C16 C 0.55871(8) 0.92601(8) 0.21298(6) 0.01930(16) Uani 1 1 d . . . . .
C17 C 0.52780(8) 0.90263(8) 0.30175(6) 0.02222(17) Uani 1 1 d . . . . .
C18 C 0.92180(9) 0.65245(9) 0.47374(6) 0.02624(19) Uani 1 1 d . . . . .
H18A H 0.895619 0.615833 0.446236 0.039 Uiso 1 1 calc R U . . .
H18B H 0.867474 0.672090 0.518872 0.039 Uiso 1 1 calc R U . . .
H18C H 1.000271 0.601929 0.493368 0.039 Uiso 1 1 calc R U . . .
C19 C 0.97623(10) 0.80489(10) 0.46140(7) 0.0300(2) Uani 1 1 d . . . . .
H19A H 1.060054 0.757434 0.467659 0.045 Uiso 1 1 calc R U . . .
H19B H 0.936512 0.805792 0.514175 0.045 Uiso 1 1 calc R U . . .
H19C H 0.964728 0.880605 0.431988 0.045 Uiso 1 1 calc R U . . .
C20 C 1.11567(8) 0.61994(8) 0.36052(6) 0.02098(16) Uani 1 1 d . . . . .
H20 H 1.179459 0.613271 0.385858 0.025 Uiso 1 1 calc R U . . .
C21 C 1.11110(8) 0.53703(8) 0.33919(6) 0.02041(16) Uani 1 1 d . . . . .
H21 H 1.169639 0.463021 0.345695 0.024 Uiso 1 1 calc R U . . .
C22 C 0.99637(8) 0.58466(7) 0.30357(5) 0.01743(15) Uani 1 1 d . . . . .
C23 C 0.95161(10) 0.94173(9) 0.27789(7) 0.0278(2) Uani 1 1 d . . . . .
H23A H 0.973882 0.951486 0.324840 0.042 Uiso 1 1 calc R U . . .
H23B H 0.869321 0.954118 0.284262 0.042 Uiso 1 1 calc R U . . .
H23C H 0.962518 0.995230 0.230014 0.042 Uiso 1 1 calc R U . . .
C24 C 1.15717(10) 0.80350(10) 0.27058(7) 0.0293(2) Uani 1 1 d . . . . .
H24A H 1.209747 0.732923 0.257592 0.044 Uiso 1 1 calc R U . . .
H24B H 1.173161 0.801319 0.323865 0.044 Uiso 1 1 calc R U . . .
H24C H 1.169923 0.864400 0.231109 0.044 Uiso 1 1 calc R U . . .
C25 C 0.77045(9) 0.95356(8) -0.03155(6) 0.02446(18) Uani 1 1 d . . . . .
H25A H 0.841088 0.925508 -0.065168 0.037 Uiso 1 1 calc R U . . .
H25B H 0.758015 1.025808 -0.025715 0.037 Uiso 1 1 calc R U . . .
H25C H 0.702873 0.961888 -0.056497 0.037 Uiso 1 1 calc R U . . .
C26 C 0.80698(9) 0.75831(8) 0.03845(6) 0.02304(17) Uani 1 1 d . . . . .
H26A H 0.740762 0.767472 0.011492 0.035 Uiso 1 1 calc R U . . .
H26B H 0.815235 0.704006 0.090273 0.035 Uiso 1 1 calc R U . . .
H26C H 0.878772 0.731980 0.005458 0.035 Uiso 1 1 calc R U . . .
C27 C 0.40678(9) 0.99123(10) 0.31818(7) 0.0300(2) Uani 1 1 d . . . . .
H27A H 0.407936 1.064526 0.300463 0.045 Uiso 1 1 calc R U . . .
H27B H 0.386852 0.975102 0.375553 0.045 Uiso 1 1 calc R U . . .
H27C H 0.348260 0.990646 0.289008 0.045 Uiso 1 1 calc R U . . .
C28 C 0.52290(10) 0.78821(9) 0.33118(7) 0.0284(2) Uani 1 1 d . . . . .
H28A H 0.464255 0.788048 0.301880 0.043 Uiso 1 1 calc R U . . .
H28B H 0.501651 0.774107 0.388406 0.043 Uiso 1 1 calc R U . . .
H28C H 0.599700 0.730025 0.321904 0.043 Uiso 1 1 calc R U . . .
N1 N 0.73571(7) 0.83021(7) 0.33887(5) 0.01884(14) Uani 1 1 d . . . . .
N2 N 0.93965(7) 0.68796(6) 0.30474(4) 0.01667(13) Uani 1 1 d . . . . .
N3 N 0.89699(7) 0.83357(6) 0.17079(5) 0.01688(13) Uani 1 1 d . . . . .
N4 N 0.66896(7) 0.86419(6) 0.18407(5) 0.01702(13) Uani 1 1 d . . . . .
N5 N 0.93911(7) 0.54738(6) 0.26978(5) 0.01958(14) Uani 1 1 d . . . . .
O1 O 0.83235(6) 0.63130(5) 0.23839(4) 0.01894(12) Uani 1 1 d . . . . .
C1_1 C 0.97713(8) 0.44412(7) 0.25332(6) 0.01978(16) Uani 1 1 d D U . . .
C2_1 C 0.93171(10) 0.43606(8) 0.18975(6) 0.02465(18) Uani 1 1 d D U . . .
H2_1 H 0.874143 0.500365 0.158076 0.030 Uiso 1 1 calc R U . . .
C3_1 C 0.97103(11) 0.33352(9) 0.17292(7) 0.0317(2) Uani 1 1 d D U . . .
H3_1 H 0.939654 0.328132 0.129836 0.038 Uiso 1 1 calc R U . . .
C4_1 C 1.05583(12) 0.23878(10) 0.21856(8) 0.0363(3) Uani 1 1 d D U . . .
H4_1 H 1.083868 0.169354 0.205956 0.044 Uiso 1 1 calc R U . . .
C5_1 C 1.09900(11) 0.24684(9) 0.28269(8) 0.0346(2) Uani 1 1 d D U . . .
H5_1 H 1.156298 0.182284 0.314370 0.042 Uiso 1 1 calc R U . . .
C6_1 C 1.05940(10) 0.34815(8) 0.30105(7) 0.0269(2) Uani 1 1 d D U . . .
H6_1 H 1.088029 0.352395 0.345902 0.032 Uiso 1 1 calc R U . . .
C1_2 C 0.58176(8) 0.30990(7) 0.15035(5) 0.01774(15) Uani 1 1 d D U . . .
C2_2 C 0.59914(9) 0.19962(8) 0.18449(6) 0.02328(18) Uani 1 1 d D U . . .
H2_2 H 0.545654 0.182967 0.224690 0.028 Uiso 1 1 calc R U . . .
C3_2 C 0.69488(9) 0.11448(8) 0.15944(6) 0.02389(18) Uani 1 1 d D U . . .
H3_2 H 0.705981 0.039591 0.181763 0.029 Uiso 1 1 calc R U . . .
C4_2 C 0.77455(8) 0.13859(8) 0.10174(6) 0.02154(17) Uani 1 1 d D U . . .
H4_2 H 0.840696 0.080082 0.085415 0.026 Uiso 1 1 calc R U . . .
C5_2 C 0.75744(9) 0.24828(8) 0.06794(6) 0.02301(18) Uani 1 1 d D U . . .
H5_2 H 0.811864 0.264519 0.028429 0.028 Uiso 1 1 calc R U . . .
C6_2 C 0.66079(8) 0.33445(7) 0.09180(6) 0.02106(17) Uani 1 1 d D U . . .
H6_2 H 0.648780 0.409400 0.068366 0.025 Uiso 1 1 calc R U . . .
C1_3 C 0.48532(8) 0.54018(7) 0.16032(5) 0.01804(15) Uani 1 1 d D U . . .
C2_3 C 0.41255(8) 0.64206(8) 0.11266(6) 0.02253(17) Uani 1 1 d D U . . .
H2_3 H 0.346628 0.648676 0.089868 0.027 Uiso 1 1 calc R U . . .
C3_3 C 0.43692(10) 0.73395(8) 0.09865(8) 0.0294(2) Uani 1 1 d D U . . .
H3_3 H 0.388190 0.802959 0.065435 0.035 Uiso 1 1 calc R U . . .
C4_3 C 0.53172(10) 0.72554(9) 0.13279(8) 0.0296(2) Uani 1 1 d D U . . .
H4_3 H 0.546623 0.789046 0.124190 0.036 Uiso 1 1 calc R U . . .
C5_3 C 0.60524(9) 0.62350(9) 0.17984(7) 0.0276(2) Uani 1 1 d D U . . .
H5_3 H 0.670470 0.617562 0.203061 0.033 Uiso 1 1 calc R U . . .
C6_3 C 0.58340(9) 0.53062(8) 0.19283(6) 0.02359(18) Uani 1 1 d D U . . .
H6_3 H 0.634781 0.460806 0.223658 0.028 Uiso 1 1 calc R U . . .
C1_4 C 0.33124(8) 0.45598(7) 0.12480(5) 0.01700(15) Uani 1 1 d D U . . .
C2_4 C 0.34155(9) 0.40850(8) 0.06268(6) 0.02130(17) Uani 1 1 d D U . . .
H2_4 H 0.414944 0.354662 0.049012 0.026 Uiso 1 1 calc R U . . .
C3_4 C 0.24253(10) 0.44129(9) 0.02103(6) 0.02642(19) Uani 1 1 d D U . . .
H3_4 H 0.248452 0.409593 -0.021366 0.032 Uiso 1 1 calc R U . . .
C4_4 C 0.13529(9) 0.51996(9) 0.04107(6) 0.02555(19) Uani 1 1 d D U . . .
H4_4 H 0.068386 0.541358 0.012370 0.031 Uiso 1 1 calc R U . . .
C5_4 C 0.12475(8) 0.56788(8) 0.10286(6) 0.02261(17) Uani 1 1 d D U . . .
H5_4 H 0.051322 0.622142 0.116027 0.027 Uiso 1 1 calc R U . . .
C6_4 C 0.22282(8) 0.53536(8) 0.14494(5) 0.01948(16) Uani 1 1 d D U . . .
H6_4 H 0.216437 0.566982 0.187475 0.023 Uiso 1 1 calc R U . . .
C1_5 C 0.41981(8) 0.37443(8) 0.28303(5) 0.01984(16) Uani 1 1 d D U . . .
C2_5 C 0.36908(8) 0.29904(8) 0.30424(6) 0.02181(17) Uani 1 1 d D U . . .
H2_5 H 0.346856 0.279777 0.263970 0.026 Uiso 1 1 calc R U . . .
C3_5 C 0.35123(9) 0.25233(9) 0.38447(6) 0.02559(19) Uani 1 1 d D U . . .
H3_5 H 0.318254 0.199990 0.398879 0.031 Uiso 1 1 calc R U . . .
C4_5 C 0.38136(11) 0.28184(10) 0.44345(6) 0.0324(2) Uani 1 1 d D U . . .
H4_5 H 0.370032 0.249114 0.498166 0.039 Uiso 1 1 calc R U . . .
C5_5 C 0.42803(13) 0.35921(12) 0.42231(7) 0.0397(3) Uani 1 1 d D U . . .
H5_5 H 0.446432 0.380934 0.462832 0.048 Uiso 1 1 calc R U . . .
C6_5 C 0.44835(11) 0.40561(10) 0.34234(6) 0.0315(2) Uani 1 1 d D U . . .
H6_5 H 0.481307 0.457941 0.328340 0.038 Uiso 1 1 calc R U . . .


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 C1_2 1.7913(9) . ?
P1 C1_4 1.7919(9) . ?
P1 C1_3 1.7948(9) . ?
P1 C1_5 1.7963(9) . ?
Al1 N2 1.8813(8) . ?
Al1 O1 1.8840(7) . ?
Al1 N4 1.8957(8) . ?
Al1 N3 1.9056(8) . ?
Al1 N1 1.9199(8) . ?
C1 C2 1.3794(14) . ?
C1 N1 1.3871(12) . ?
C1 C17 1.5204(14) . ?
C2 C3 1.4231(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.3835(13) . ?
C3 H3 0.9500 . ?
C4 N1 1.4001(12) . ?
C4 C5 1.5356(13) . ?
C5 C19 1.5393(15) . ?
C5 C18 1.5483(15) . ?
C5 C6 1.5933(13) . ?
C6 N2 1.4394(12) . ?
C6 C20 1.5201(13) . ?
C6 C7 1.6267(13) . ?
C7 C8 1.5306(13) . ?
C7 C24 1.5417(14) . ?
C7 C23 1.5486(14) . ?
C8 C9 1.3850(13) . ?
C8 N3 1.3895(12) . ?
C9 C10 1.4232(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.3832(13) . ?
C10 H10 0.9500 . ?
C11 N3 1.3768(11) . ?
C11 C12 1.5222(13) . ?
C12 C13 1.5190(13) . ?
C12 C25 1.5388(13) . ?
C12 C26 1.5460(13) . ?
C13 C14 1.3811(12) . ?
C13 N4 1.3934(11) . ?
C14 C15 1.4234(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.3802(13) . ?
C15 H15 0.9500 . ?
C16 N4 1.3862(11) . ?
C16 C17 1.5157(13) . ?
C17 C27 1.5343(14) . ?
C17 C28 1.5474(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.3427(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.4748(13) . ?
C21 H21 0.9500 . ?
C22 N2 1.2934(11) . ?
C22 N5 1.3528(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N5 C1_1 1.4006(12) . ?
N5 O1 1.4047(10) . ?
C1_1 C2_1 1.3959(13) . ?
C1_1 C6_1 1.4010(13) . ?
C2_1 C3_1 1.3920(14) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.3919(17) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3881(18) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.3882(15) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C1_2 C6_2 1.3952(13) . ?
C1_2 C2_2 1.3980(12) . ?
C2_2 C3_2 1.3889(13) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.3908(13) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3908(13) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3934(13) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C2_3 1.3957(13) . ?
C1_3 C6_3 1.4019(13) . ?
C2_3 C3_3 1.3921(14) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.3858(16) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.3956(16) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.3885(14) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C2_4 1.3963(12) . ?
C1_4 C6_4 1.4022(12) . ?
C2_4 C3_4 1.3940(14) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.3885(16) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.3945(15) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.3890(13) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C6_5 1.3954(14) . ?
C1_5 C2_5 1.3990(14) . ?
C2_5 C3_5 1.3919(13) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.3861(17) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.3847(19) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.3938(16) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_2 P1 C1_4 110.91(4) . . ?
C1_2 P1 C1_3 109.25(4) . . ?
C1_4 P1 C1_3 109.45(4) . . ?
C1_2 P1 C1_5 108.64(4) . . ?
C1_4 P1 C1_5 106.96(4) . . ?
C1_3 P1 C1_5 111.62(4) . . ?
N2 Al1 O1 80.55(3) . . ?
N2 Al1 N4 176.73(4) . . ?
O1 Al1 N4 101.28(3) . . ?
N2 Al1 N3 84.87(3) . . ?
O1 Al1 N3 111.23(3) . . ?
N4 Al1 N3 91.93(3) . . ?
N2 Al1 N1 85.40(3) . . ?
O1 Al1 N1 125.47(4) . . ?
N4 Al1 N1 95.64(4) . . ?
N3 Al1 N1 119.60(4) . . ?
C2 C1 N1 109.67(9) . . ?
C2 C1 C17 130.61(9) . . ?
N1 C1 C17 119.42(8) . . ?
C1 C2 C3 106.86(8) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 H2 126.6 . . ?
C4 C3 C2 107.70(9) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.2 . . ?
C3 C4 N1 108.54(8) . . ?
C3 C4 C5 125.73(9) . . ?
N1 C4 C5 124.94(8) . . ?
C4 C5 C19 112.02(8) . . ?
C4 C5 C18 105.93(8) . . ?
C19 C5 C18 105.43(8) . . ?
C4 C5 C6 112.06(7) . . ?
C19 C5 C6 112.61(8) . . ?
C18 C5 C6 108.27(8) . . ?
N2 C6 C20 100.85(7) . . ?
N2 C6 C5 102.67(7) . . ?
C20 C6 C5 112.52(7) . . ?
N2 C6 C7 108.14(7) . . ?
C20 C6 C7 112.19(7) . . ?
C5 C6 C7 118.34(7) . . ?
C8 C7 C24 109.51(8) . . ?
C8 C7 C23 104.82(8) . . ?
C24 C7 C23 106.58(8) . . ?
C8 C7 C6 111.38(7) . . ?
C24 C7 C6 109.94(8) . . ?
C23 C7 C6 114.34(8) . . ?
C9 C8 N3 108.76(8) . . ?
C9 C8 C7 128.15(8) . . ?
N3 C8 C7 120.97(8) . . ?
C8 C9 C10 107.06(8) . . ?
C8 C9 H9 126.5 . . ?
C10 C9 H9 126.5 . . ?
C11 C10 C9 107.10(8) . . ?
C11 C10 H10 126.5 . . ?
C9 C10 H10 126.5 . . ?
N3 C11 C10 109.21(8) . . ?
N3 C11 C12 121.69(8) . . ?
C10 C11 C12 129.02(8) . . ?
C13 C12 C11 111.23(7) . . ?
C13 C12 C25 109.57(7) . . ?
C11 C12 C25 108.61(8) . . ?
C13 C12 C26 109.63(8) . . ?
C11 C12 C26 110.40(7) . . ?
C25 C12 C26 107.31(8) . . ?
C14 C13 N4 109.16(8) . . ?
C14 C13 C12 128.85(8) . . ?
N4 C13 C12 121.96(8) . . ?
C13 C14 C15 107.28(8) . . ?
C13 C14 H14 126.4 . . ?
C15 C14 H14 126.4 . . ?
C16 C15 C14 106.85(8) . . ?
C16 C15 H15 126.6 . . ?
C14 C15 H15 126.6 . . ?
C15 C16 N4 109.69(8) . . ?
C15 C16 C17 129.54(8) . . ?
N4 C16 C17 120.65(8) . . ?
C16 C17 C1 110.16(8) . . ?
C16 C17 C27 109.86(8) . . ?
C1 C17 C27 109.94(9) . . ?
C16 C17 C28 109.85(9) . . ?
C1 C17 C28 109.02(8) . . ?
C27 C17 C28 107.97(8) . . ?
C5 C18 H18A 109.5 . . ?
C5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C19 H19A 109.5 . . ?
C5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C6 110.61(8) . . ?
C21 C20 H20 124.7 . . ?
C6 C20 H20 124.7 . . ?
C20 C21 C22 105.74(8) . . ?
C20 C21 H21 127.1 . . ?
C22 C21 H21 127.1 . . ?
N2 C22 N5 114.25(8) . . ?
N2 C22 C21 109.96(8) . . ?
N5 C22 C21 135.78(8) . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 C24 H24A 109.5 . . ?
C7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C25 H25A 109.5 . . ?
C12 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C12 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C12 C26 H26A 109.5 . . ?
C12 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C12 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C17 C27 H27A 109.5 . . ?
C17 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C17 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C17 C28 H28A 109.5 . . ?
C17 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C17 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1 N1 C4 107.22(8) . . ?
C1 N1 Al1 124.09(7) . . ?
C4 N1 Al1 125.69(6) . . ?
C22 N2 C6 112.82(8) . . ?
C22 N2 Al1 117.67(6) . . ?
C6 N2 Al1 128.30(6) . . ?
C11 N3 C8 107.87(7) . . ?
C11 N3 Al1 124.70(6) . . ?
C8 N3 Al1 124.40(6) . . ?
C16 N4 C13 106.96(7) . . ?
C16 N4 Al1 125.09(6) . . ?
C13 N4 Al1 123.88(6) . . ?
C22 N5 C1_1 129.58(8) . . ?
C22 N5 O1 112.88(7) . . ?
C1_1 N5 O1 116.99(7) . . ?
N5 O1 Al1 113.77(5) . . ?
C2_1 C1_1 N5 120.01(8) . . ?
C2_1 C1_1 C6_1 119.56(9) . . ?
N5 C1_1 C6_1 120.42(9) . . ?
C3_1 C2_1 C1_1 119.79(10) . . ?
C3_1 C2_1 H2_1 120.1 . . ?
C1_1 C2_1 H2_1 120.1 . . ?
C4_1 C3_1 C2_1 120.69(11) . . ?
C4_1 C3_1 H3_1 119.7 . . ?
C2_1 C3_1 H3_1 119.7 . . ?
C5_1 C4_1 C3_1 119.29(10) . . ?
C5_1 C4_1 H4_1 120.4 . . ?
C3_1 C4_1 H4_1 120.4 . . ?
C4_1 C5_1 C6_1 120.75(10) . . ?
C4_1 C5_1 H5_1 119.6 . . ?
C6_1 C5_1 H5_1 119.6 . . ?
C5_1 C6_1 C1_1 119.86(10) . . ?
C5_1 C6_1 H6_1 120.1 . . ?
C1_1 C6_1 H6_1 120.1 . . ?
C6_2 C1_2 C2_2 120.19(8) . . ?
C6_2 C1_2 P1 119.62(7) . . ?
C2_2 C1_2 P1 120.16(7) . . ?
C3_2 C2_2 C1_2 119.77(9) . . ?
C3_2 C2_2 H2_2 120.1 . . ?
C1_2 C2_2 H2_2 120.1 . . ?
C2_2 C3_2 C4_2 120.17(9) . . ?
C2_2 C3_2 H3_2 119.9 . . ?
C4_2 C3_2 H3_2 119.9 . . ?
C3_2 C4_2 C5_2 120.05(8) . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 C6_2 120.26(9) . . ?
C4_2 C5_2 H5_2 119.9 . . ?
C6_2 C5_2 H5_2 119.9 . . ?
C5_2 C6_2 C1_2 119.54(8) . . ?
C5_2 C6_2 H6_2 120.2 . . ?
C1_2 C6_2 H6_2 120.2 . . ?
C2_3 C1_3 C6_3 119.82(8) . . ?
C2_3 C1_3 P1 120.49(7) . . ?
C6_3 C1_3 P1 119.69(7) . . ?
C3_3 C2_3 C1_3 119.76(9) . . ?
C3_3 C2_3 H2_3 120.1 . . ?
C1_3 C2_3 H2_3 120.1 . . ?
C4_3 C3_3 C2_3 120.51(10) . . ?
C4_3 C3_3 H3_3 119.7 . . ?
C2_3 C3_3 H3_3 119.7 . . ?
C3_3 C4_3 C5_3 119.81(9) . . ?
C3_3 C4_3 H4_3 120.1 . . ?
C5_3 C4_3 H4_3 120.1 . . ?
C6_3 C5_3 C4_3 120.24(9) . . ?
C6_3 C5_3 H5_3 119.9 . . ?
C4_3 C5_3 H5_3 119.9 . . ?
C5_3 C6_3 C1_3 119.81(9) . . ?
C5_3 C6_3 H6_3 120.1 . . ?
C1_3 C6_3 H6_3 120.1 . . ?
C2_4 C1_4 C6_4 120.43(9) . . ?
C2_4 C1_4 P1 121.50(7) . . ?
C6_4 C1_4 P1 118.05(7) . . ?
C3_4 C2_4 C1_4 118.99(9) . . ?
C3_4 C2_4 H2_4 120.5 . . ?
C1_4 C2_4 H2_4 120.5 . . ?
C4_4 C3_4 C2_4 120.47(9) . . ?
C4_4 C3_4 H3_4 119.8 . . ?
C2_4 C3_4 H3_4 119.8 . . ?
C3_4 C4_4 C5_4 120.70(9) . . ?
C3_4 C4_4 H4_4 119.6 . . ?
C5_4 C4_4 H4_4 119.6 . . ?
C6_4 C5_4 C4_4 119.25(9) . . ?
C6_4 C5_4 H5_4 120.4 . . ?
C4_4 C5_4 H5_4 120.4 . . ?
C5_4 C6_4 C1_4 120.16(9) . . ?
C5_4 C6_4 H6_4 119.9 . . ?
C1_4 C6_4 H6_4 119.9 . . ?
C6_5 C1_5 C2_5 119.87(9) . . ?
C6_5 C1_5 P1 121.96(8) . . ?
C2_5 C1_5 P1 118.02(7) . . ?
C3_5 C2_5 C1_5 119.85(10) . . ?
C3_5 C2_5 H2_5 120.1 . . ?
C1_5 C2_5 H2_5 120.1 . . ?
C4_5 C3_5 C2_5 120.30(10) . . ?
C4_5 C3_5 H3_5 119.9 . . ?
C2_5 C3_5 H3_5 119.9 . . ?
C5_5 C4_5 C3_5 119.75(10) . . ?
C5_5 C4_5 H4_5 120.1 . . ?
C3_5 C4_5 H4_5 120.1 . . ?
C4_5 C5_5 C6_5 120.84(11) . . ?
C4_5 C5_5 H5_5 119.6 . . ?
C6_5 C5_5 H5_5 119.6 . . ?
C5_5 C6_5 C1_5 119.34(11) . . ?
C5_5 C6_5 H6_5 120.3 . . ?
C1_5 C6_5 H6_5 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.56(12) . . . . ?
C17 C1 C2 C3 172.94(10) . . . . ?
C1 C2 C3 C4 -0.07(12) . . . . ?
C2 C3 C4 N1 0.66(12) . . . . ?
C2 C3 C4 C5 -169.53(9) . . . . ?
C3 C4 C5 C19 -24.89(14) . . . . ?
N1 C4 C5 C19 166.48(9) . . . . ?
C3 C4 C5 C18 89.56(12) . . . . ?
N1 C4 C5 C18 -79.07(11) . . . . ?
C3 C4 C5 C6 -152.57(10) . . . . ?
N1 C4 C5 C6 38.79(13) . . . . ?
C4 C5 C6 N2 -51.75(10) . . . . ?
C19 C5 C6 N2 -179.12(8) . . . . ?
C18 C5 C6 N2 64.71(9) . . . . ?
C4 C5 C6 C20 -159.33(8) . . . . ?
C19 C5 C6 C20 73.30(10) . . . . ?
C18 C5 C6 C20 -42.87(10) . . . . ?
C4 C5 C6 C7 67.18(11) . . . . ?
C19 C5 C6 C7 -60.19(11) . . . . ?
C18 C5 C6 C7 -176.36(8) . . . . ?
N2 C6 C7 C8 -14.07(10) . . . . ?
C20 C6 C7 C8 96.27(9) . . . . ?
C5 C6 C7 C8 -130.11(8) . . . . ?
N2 C6 C7 C24 -135.65(8) . . . . ?
C20 C6 C7 C24 -25.31(11) . . . . ?
C5 C6 C7 C24 108.32(9) . . . . ?
N2 C6 C7 C23 104.53(9) . . . . ?
C20 C6 C7 C23 -145.13(8) . . . . ?
C5 C6 C7 C23 -11.51(12) . . . . ?
C24 C7 C8 C9 -21.73(13) . . . . ?
C23 C7 C8 C9 92.28(11) . . . . ?
C6 C7 C8 C9 -143.56(9) . . . . ?
C24 C7 C8 N3 176.75(8) . . . . ?
C23 C7 C8 N3 -69.24(10) . . . . ?
C6 C7 C8 N3 54.92(11) . . . . ?
N3 C8 C9 C10 -0.34(10) . . . . ?
C7 C8 C9 C10 -163.66(9) . . . . ?
C8 C9 C10 C11 0.10(10) . . . . ?
C9 C10 C11 N3 0.19(10) . . . . ?
C9 C10 C11 C12 -176.49(8) . . . . ?
N3 C11 C12 C13 31.23(11) . . . . ?
C10 C11 C12 C13 -152.45(9) . . . . ?
N3 C11 C12 C25 151.90(8) . . . . ?
C10 C11 C12 C25 -31.79(12) . . . . ?
N3 C11 C12 C26 -90.70(10) . . . . ?
C10 C11 C12 C26 85.61(11) . . . . ?
C11 C12 C13 C14 128.62(10) . . . . ?
C25 C12 C13 C14 8.52(14) . . . . ?
C26 C12 C13 C14 -109.00(11) . . . . ?
C11 C12 C13 N4 -49.03(11) . . . . ?
C25 C12 C13 N4 -169.13(8) . . . . ?
C26 C12 C13 N4 73.35(11) . . . . ?
N4 C13 C14 C15 1.46(11) . . . . ?
C12 C13 C14 C15 -176.43(9) . . . . ?
C13 C14 C15 C16 -0.08(11) . . . . ?
C14 C15 C16 N4 -1.34(11) . . . . ?
C14 C15 C16 C17 174.72(10) . . . . ?
C15 C16 C17 C1 -123.74(11) . . . . ?
N4 C16 C17 C1 51.94(12) . . . . ?
C15 C16 C17 C27 -2.48(15) . . . . ?
N4 C16 C17 C27 173.21(9) . . . . ?
C15 C16 C17 C28 116.15(11) . . . . ?
N4 C16 C17 C28 -68.16(11) . . . . ?
C2 C1 C17 C16 130.46(11) . . . . ?
N1 C1 C17 C16 -56.57(11) . . . . ?
C2 C1 C17 C27 9.24(15) . . . . ?
N1 C1 C17 C27 -177.79(8) . . . . ?
C2 C1 C17 C28 -108.93(12) . . . . ?
N1 C1 C17 C28 64.04(11) . . . . ?
N2 C6 C20 C21 1.38(10) . . . . ?
C5 C6 C20 C21 110.11(9) . . . . ?
C7 C6 C20 C21 -113.49(9) . . . . ?
C6 C20 C21 C22 -0.88(11) . . . . ?
C20 C21 C22 N2 -0.03(11) . . . . ?
C20 C21 C22 N5 178.61(10) . . . . ?
C2 C1 N1 C4 0.97(11) . . . . ?
C17 C1 N1 C4 -173.37(8) . . . . ?
C2 C1 N1 Al1 -160.36(7) . . . . ?
C17 C1 N1 Al1 25.31(12) . . . . ?
C3 C4 N1 C1 -1.00(11) . . . . ?
C5 C4 N1 C1 169.29(9) . . . . ?
C3 C4 N1 Al1 159.94(7) . . . . ?
C5 C4 N1 Al1 -29.77(13) . . . . ?
N5 C22 N2 C6 -177.97(8) . . . . ?
C21 C22 N2 C6 0.99(11) . . . . ?
N5 C22 N2 Al1 -9.49(11) . . . . ?
C21 C22 N2 Al1 169.47(6) . . . . ?
C20 C6 N2 C22 -1.42(10) . . . . ?
C5 C6 N2 C22 -117.69(8) . . . . ?
C7 C6 N2 C22 116.46(8) . . . . ?
C20 C6 N2 Al1 -168.38(6) . . . . ?
C5 C6 N2 Al1 75.34(9) . . . . ?
C7 C6 N2 Al1 -50.51(10) . . . . ?
O1 Al1 N2 C22 8.97(7) . . . . ?
N3 Al1 N2 C22 -103.58(7) . . . . ?
N1 Al1 N2 C22 136.10(7) . . . . ?
O1 Al1 N2 C6 175.40(8) . . . . ?
N3 Al1 N2 C6 62.85(8) . . . . ?
N1 Al1 N2 C6 -57.47(8) . . . . ?
C10 C11 N3 C8 -0.40(10) . . . . ?
C12 C11 N3 C8 176.57(8) . . . . ?
C10 C11 N3 Al1 -161.34(6) . . . . ?
C12 C11 N3 Al1 15.63(11) . . . . ?
C9 C8 N3 C11 0.46(10) . . . . ?
C7 C8 N3 C11 165.20(8) . . . . ?
C9 C8 N3 Al1 161.48(6) . . . . ?
C7 C8 N3 Al1 -33.79(11) . . . . ?
C15 C16 N4 C13 2.23(10) . . . . ?
C17 C16 N4 C13 -174.24(8) . . . . ?
C15 C16 N4 Al1 160.12(7) . . . . ?
C17 C16 N4 Al1 -16.35(12) . . . . ?
C14 C13 N4 C16 -2.27(10) . . . . ?
C12 C13 N4 C16 175.79(8) . . . . ?
C14 C13 N4 Al1 -160.49(7) . . . . ?
C12 C13 N4 Al1 17.57(12) . . . . ?
O1 Al1 N4 C16 115.15(7) . . . . ?
N3 Al1 N4 C16 -132.75(8) . . . . ?
N1 Al1 N4 C16 -12.75(8) . . . . ?
O1 Al1 N4 C13 -90.55(7) . . . . ?
N3 Al1 N4 C13 21.55(7) . . . . ?
N1 Al1 N4 C13 141.54(7) . . . . ?
N2 C22 N5 C1_1 174.81(9) . . . . ?
C21 C22 N5 C1_1 -3.79(18) . . . . ?
N2 C22 N5 O1 3.74(11) . . . . ?
C21 C22 N5 O1 -174.86(10) . . . . ?
C22 N5 O1 Al1 3.38(9) . . . . ?
C1_1 N5 O1 Al1 -168.91(6) . . . . ?
N2 Al1 O1 N5 -6.37(6) . . . . ?
N4 Al1 O1 N5 170.88(6) . . . . ?
N3 Al1 O1 N5 74.31(6) . . . . ?
N1 Al1 O1 N5 -83.75(7) . . . . ?
C22 N5 C1_1 C2_1 -151.34(10) . . . . ?
O1 N5 C1_1 C2_1 19.42(13) . . . . ?
C22 N5 C1_1 C6_1 29.64(15) . . . . ?
O1 N5 C1_1 C6_1 -159.59(9) . . . . ?
N5 C1_1 C2_1 C3_1 179.07(10) . . . . ?
C6_1 C1_1 C2_1 C3_1 -1.90(16) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.38(18) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.7(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.7(2) . . . . ?
C4_1 C5_1 C6_1 C1_1 -1.6(2) . . . . ?
C2_1 C1_1 C6_1 C5_1 2.90(17) . . . . ?
N5 C1_1 C6_1 C5_1 -178.07(11) . . . . ?
C1_4 P1 C1_2 C6_2 94.87(8) . . . . ?
C1_3 P1 C1_2 C6_2 -25.86(9) . . . . ?
C1_5 P1 C1_2 C6_2 -147.84(8) . . . . ?
C1_4 P1 C1_2 C2_2 -83.15(9) . . . . ?
C1_3 P1 C1_2 C2_2 156.12(8) . . . . ?
C1_5 P1 C1_2 C2_2 34.14(9) . . . . ?
C6_2 C1_2 C2_2 C3_2 -0.57(16) . . . . ?
P1 C1_2 C2_2 C3_2 177.44(8) . . . . ?
C1_2 C2_2 C3_2 C4_2 1.30(16) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.12(16) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.19(16) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.54(16) . . . . ?
C2_2 C1_2 C6_2 C5_2 -0.35(15) . . . . ?
P1 C1_2 C6_2 C5_2 -178.37(8) . . . . ?
C1_2 P1 C1_3 C2_3 124.67(8) . . . . ?
C1_4 P1 C1_3 C2_3 3.05(9) . . . . ?
C1_5 P1 C1_3 C2_3 -115.16(8) . . . . ?
C1_2 P1 C1_3 C6_3 -54.50(9) . . . . ?
C1_4 P1 C1_3 C6_3 -176.11(8) . . . . ?
C1_5 P1 C1_3 C6_3 65.67(9) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.91(15) . . . . ?
P1 C1_3 C2_3 C3_3 179.93(8) . . . . ?
C1_3 C2_3 C3_3 C4_3 -1.13(17) . . . . ?
C2_3 C3_3 C4_3 C5_3 1.74(18) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.30(18) . . . . ?
C4_3 C5_3 C6_3 C1_3 -1.73(16) . . . . ?
C2_3 C1_3 C6_3 C5_3 2.33(15) . . . . ?
P1 C1_3 C6_3 C5_3 -178.50(8) . . . . ?
C1_2 P1 C1_4 C2_4 -6.58(9) . . . . ?
C1_3 P1 C1_4 C2_4 114.03(8) . . . . ?
C1_5 P1 C1_4 C2_4 -124.90(8) . . . . ?
C1_2 P1 C1_4 C6_4 175.01(7) . . . . ?
C1_3 P1 C1_4 C6_4 -64.38(8) . . . . ?
C1_5 P1 C1_4 C6_4 56.70(8) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.06(14) . . . . ?
P1 C1_4 C2_4 C3_4 -178.31(7) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.02(15) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.27(15) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.56(15) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.59(14) . . . . ?
C2_4 C1_4 C6_4 C5_4 -0.35(14) . . . . ?
P1 C1_4 C6_4 C5_4 178.08(7) . . . . ?
C1_2 P1 C1_5 C6_5 101.97(9) . . . . ?
C1_4 P1 C1_5 C6_5 -138.24(9) . . . . ?
C1_3 P1 C1_5 C6_5 -18.55(10) . . . . ?
C1_2 P1 C1_5 C2_5 -73.68(8) . . . . ?
C1_4 P1 C1_5 C2_5 46.10(8) . . . . ?
C1_3 P1 C1_5 C2_5 165.79(7) . . . . ?
C6_5 C1_5 C2_5 C3_5 -2.36(14) . . . . ?
P1 C1_5 C2_5 C3_5 173.39(7) . . . . ?
C1_5 C2_5 C3_5 C4_5 1.28(15) . . . . ?
C2_5 C3_5 C4_5 C5_5 0.82(17) . . . . ?
C3_5 C4_5 C5_5 C6_5 -1.9(2) . . . . ?
C4_5 C5_5 C6_5 C1_5 0.8(2) . . . . ?
C2_5 C1_5 C6_5 C5_5 1.32(17) . . . . ?
P1 C1_5 C6_5 C5_5 -174.25(10) . . . . ?

