# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2441055'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2025-04-04 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C75 H130 Al2 N6 P2 Si2'
_chemical_formula_weight         1287.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   10.4696(7)
_cell_length_b                   10.7334(7)
_cell_length_c                   19.3518(13)
_cell_angle_alpha                91.039(2)
_cell_angle_beta                 104.121(2)
_cell_angle_gamma                105.729(2)
_cell_volume                     2021.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      28.14

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_F_000             706
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.146
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6995
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8-Venture Photon III-C14 detector'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73223
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.597
_diffrn_reflns_theta_max         28.415
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10097
_reflns_number_gt                7110
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0951P)²+0.7759P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10097
_refine_ls_number_parameters     500
_refine_ls_number_restraints     347
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1758
_refine_ls_wR_factor_gt          0.1532
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.41627(6) 0.46112(5) 0.69226(3) 0.02913(15) Uani 1 1 d . . . . .
P1 P 0.41550(5) 0.68428(5) 0.71166(3) 0.02853(13) Uani 1 1 d . . . . .
Si1 Si 0.38592(7) 0.88383(6) 0.64839(3) 0.03463(15) Uani 1 1 d . . . . .
N1 N 0.44550(18) 0.45097(15) 0.79192(8) 0.0298(3) Uani 1 1 d . . . . .
N2 N 0.51747(18) 0.81614(16) 0.68547(10) 0.0367(4) Uani 1 1 d . . . . .
N3 N 0.28406(18) 0.74460(17) 0.67411(9) 0.0332(4) Uani 1 1 d . . . . .
C1 C 0.4435(3) 0.6775(2) 0.80277(11) 0.0433(5) Uani 1 1 d D U . . .
C2 C 0.4531(2) 0.56084(19) 0.82954(10) 0.0327(4) Uani 1 1 d D U . . .
C3 C 0.4596(9) 0.5726(8) 0.9093(4) 0.0384(15) Uani 0.507(5) 1 d D U P A 1
H3 H 0.443582 0.489219 0.932469 0.046 Uiso 0.507(5) 1 calc R U P A 1
C4 C 0.5975(6) 0.6745(5) 0.9416(3) 0.0445(11) Uani 0.507(5) 1 d D U P A 1
H4A H 0.621120 0.679778 0.994576 0.053 Uiso 0.507(5) 1 calc R U P A 1
H4B H 0.672268 0.654049 0.924915 0.053 Uiso 0.507(5) 1 calc R U P A 1
C5 C 0.5731(5) 0.8008(5) 0.9144(3) 0.0451(11) Uani 0.507(5) 1 d D U P A 1
H5A H 0.638758 0.840883 0.886398 0.054 Uiso 0.507(5) 1 calc R U P A 1
H5B H 0.582055 0.863792 0.954510 0.054 Uiso 0.507(5) 1 calc R U P A 1
C6 C 0.4261(6) 0.7577(5) 0.8671(3) 0.0376(11) Uani 0.507(5) 1 d D U P A 1
H6 H 0.380864 0.828053 0.854280 0.045 Uiso 0.507(5) 1 calc R U P A 1
C7 C 0.3577(8) 0.6524(6) 0.9116(4) 0.0413(13) Uani 0.507(5) 1 d D U P A 1
H7A H 0.364410 0.686683 0.960572 0.050 Uiso 0.507(5) 1 calc R U P A 1
H7B H 0.261350 0.605109 0.887062 0.050 Uiso 0.507(5) 1 calc R U P A 1
C3' C 0.4910(10) 0.5889(8) 0.9106(4) 0.0409(16) Uani 0.493(5) 1 d D U P A 2
H3' H 0.527097 0.523301 0.939163 0.049 Uiso 0.493(5) 1 calc R U P A 2
C4' C 0.3611(8) 0.6125(7) 0.9246(4) 0.0452(14) Uani 0.493(5) 1 d D U P A 2
H4C H 0.365792 0.615493 0.976313 0.054 Uiso 0.493(5) 1 calc R U P A 2
H4D H 0.278034 0.543682 0.898628 0.054 Uiso 0.493(5) 1 calc R U P A 2
C5' C 0.3603(6) 0.7471(5) 0.8955(3) 0.0457(12) Uani 0.493(5) 1 d D U P A 2
H5C H 0.275748 0.740271 0.857290 0.055 Uiso 0.493(5) 1 calc R U P A 2
H5D H 0.368103 0.812382 0.934274 0.055 Uiso 0.493(5) 1 calc R U P A 2
C6' C 0.4889(6) 0.7822(5) 0.8658(3) 0.0369(11) Uani 0.493(5) 1 d D U P A 2
H6' H 0.523282 0.874382 0.855368 0.044 Uiso 0.493(5) 1 calc R U P A 2
C7' C 0.5882(5) 0.7289(5) 0.9225(3) 0.0388(10) Uani 0.493(5) 1 d D U P A 2
H7C H 0.675988 0.734682 0.910342 0.047 Uiso 0.493(5) 1 calc R U P A 2
H7D H 0.605773 0.769845 0.971476 0.047 Uiso 0.493(5) 1 calc R U P A 2
C8 C 0.3943(3) 1.0392(2) 0.69481(14) 0.0565(7) Uani 1 1 d . . . . .
H8A H 0.304271 1.055575 0.680708 0.085 Uiso 1 1 calc R U . . .
H8B H 0.462963 1.110152 0.681648 0.085 Uiso 1 1 calc R U . . .
H8C H 0.420250 1.034252 0.746668 0.085 Uiso 1 1 calc R U . . .
C9 C 0.3532(3) 0.8996(3) 0.55086(13) 0.0538(6) Uani 1 1 d . . . . .
H9A H 0.355488 0.819832 0.526344 0.081 Uiso 1 1 calc R U . . .
H9B H 0.424122 0.973504 0.541801 0.081 Uiso 1 1 calc R U . . .
H9C H 0.262769 0.913777 0.532881 0.081 Uiso 1 1 calc R U . . .
C10 C 0.6681(2) 0.8585(2) 0.69883(15) 0.0480(6) Uani 1 1 d D U . . .
C11 C 0.6888(13) 0.846(2) 0.6260(6) 0.078(3) Uani 0.331(12) 1 d D U P B 1
H11A H 0.648632 0.754899 0.605806 0.117 Uiso 0.331(12) 1 calc R U P B 1
H11B H 0.787343 0.871957 0.628901 0.117 Uiso 0.331(12) 1 calc R U P B 1
H11C H 0.644045 0.901299 0.595243 0.117 Uiso 0.331(12) 1 calc R U P B 1
C12 C 0.7175(19) 0.9905(13) 0.7372(12) 0.095(4) Uani 0.331(12) 1 d D U P B 1
H12A H 0.696368 1.053819 0.703671 0.143 Uiso 0.331(12) 1 calc R U P B 1
H12B H 0.817031 1.012682 0.757780 0.143 Uiso 0.331(12) 1 calc R U P B 1
H12C H 0.671688 0.992139 0.775640 0.143 Uiso 0.331(12) 1 calc R U P B 1
C13 C 0.7254(12) 0.7594(13) 0.7451(6) 0.053(2) Uani 0.331(12) 1 d D U P B 1
H13A H 0.707121 0.764330 0.792268 0.080 Uiso 0.331(12) 1 calc R U P B 1
H13B H 0.824741 0.779945 0.750861 0.080 Uiso 0.331(12) 1 calc R U P B 1
H13C H 0.680620 0.671420 0.721519 0.080 Uiso 0.331(12) 1 calc R U P B 1
C11' C 0.7312(7) 0.7487(7) 0.7112(7) 0.089(2) Uani 0.669(12) 1 d D U P B 2
H11D H 0.695518 0.696377 0.746947 0.134 Uiso 0.669(12) 1 calc R U P B 2
H11E H 0.831251 0.783571 0.728510 0.134 Uiso 0.669(12) 1 calc R U P B 2
H11F H 0.708321 0.694204 0.666228 0.134 Uiso 0.669(12) 1 calc R U P B 2
C12' C 0.7093(6) 0.9370(10) 0.6378(3) 0.094(2) Uani 0.669(12) 1 d D U P B 2
H12D H 0.652050 0.891522 0.591606 0.141 Uiso 0.669(12) 1 calc R U P B 2
H12E H 0.806117 0.946067 0.640403 0.141 Uiso 0.669(12) 1 calc R U P B 2
H12F H 0.695950 1.023353 0.642550 0.141 Uiso 0.669(12) 1 calc R U P B 2
C13' C 0.7302(8) 0.9576(7) 0.7673(3) 0.0679(17) Uani 0.669(12) 1 d D U P B 2
H13D H 0.680346 1.023427 0.763817 0.102 Uiso 0.669(12) 1 calc R U P B 2
H13E H 0.827432 1.000000 0.770958 0.102 Uiso 0.669(12) 1 calc R U P B 2
H13F H 0.721643 0.911374 0.809888 0.102 Uiso 0.669(12) 1 calc R U P B 2
C14 C 0.1359(2) 0.6777(3) 0.65488(13) 0.0458(5) Uani 1 1 d . . . . .
C15 C 0.0983(3) 0.5872(4) 0.7085(2) 0.0940(14) Uani 1 1 d . . . . .
H15A H 0.151226 0.523859 0.712799 0.141 Uiso 1 1 calc R U . . .
H15B H -0.000039 0.541591 0.693114 0.141 Uiso 1 1 calc R U . . .
H15C H 0.118934 0.636496 0.754931 0.141 Uiso 1 1 calc R U . . .
C16 C 0.0990(3) 0.5984(3) 0.58171(17) 0.0688(8) Uani 1 1 d . . . . .
H16A H 0.121346 0.657233 0.545498 0.103 Uiso 1 1 calc R U . . .
H16B H 0.000602 0.552765 0.567941 0.103 Uiso 1 1 calc R U . . .
H16C H 0.151771 0.534965 0.585316 0.103 Uiso 1 1 calc R U . . .
C17 C 0.0603(3) 0.7806(4) 0.6458(2) 0.0789(10) Uani 1 1 d . . . . .
H17A H 0.079539 0.830508 0.691881 0.118 Uiso 1 1 calc R U . . .
H17B H -0.038673 0.738880 0.628442 0.118 Uiso 1 1 calc R U . . .
H17C H 0.091151 0.839099 0.611065 0.118 Uiso 1 1 calc R U . . .
C18 C 0.4612(2) 0.34003(18) 0.82997(10) 0.0310(4) Uani 1 1 d . . . . .
C19 C 0.5920(2) 0.3211(2) 0.85278(12) 0.0375(5) Uani 1 1 d . . . . .
C20 C 0.6033(3) 0.2111(2) 0.88813(13) 0.0458(6) Uani 1 1 d . . . . .
H20 H 0.690658 0.195816 0.903328 0.055 Uiso 1 1 calc R U . . .
C21 C 0.4899(3) 0.1237(2) 0.90155(12) 0.0487(6) Uani 1 1 d . . . . .
H21 H 0.500035 0.049579 0.926002 0.058 Uiso 1 1 calc R U . . .
C22 C 0.3634(3) 0.1439(2) 0.87965(12) 0.0457(6) Uani 1 1 d . . . . .
H22 H 0.286212 0.083096 0.889062 0.055 Uiso 1 1 calc R U . . .
C23 C 0.3452(2) 0.2520(2) 0.84371(11) 0.0373(5) Uani 1 1 d . . . . .
C24 C 0.7192(3) 0.4158(3) 0.84027(16) 0.0521(6) Uani 1 1 d . . . . .
H24 H 0.693364 0.494436 0.821962 0.063 Uiso 1 1 calc R U . . .
C25 C 0.7694(3) 0.3572(4) 0.78340(19) 0.0745(9) Uani 1 1 d . . . . .
H25A H 0.795787 0.279801 0.800079 0.112 Uiso 1 1 calc R U . . .
H25B H 0.849041 0.421159 0.774506 0.112 Uiso 1 1 calc R U . . .
H25C H 0.695702 0.332814 0.739030 0.112 Uiso 1 1 calc R U . . .
C26 C 0.8356(4) 0.4602(4) 0.9095(2) 0.0853(11) Uani 1 1 d . . . . .
H26A H 0.802289 0.498383 0.945431 0.128 Uiso 1 1 calc R U . . .
H26B H 0.913240 0.525162 0.899346 0.128 Uiso 1 1 calc R U . . .
H26C H 0.865421 0.385255 0.927625 0.128 Uiso 1 1 calc R U . . .
C27 C 0.2035(3) 0.2716(3) 0.82056(15) 0.0522(6) Uani 1 1 d . . . . .
H27 H 0.214374 0.359833 0.802872 0.063 Uiso 1 1 calc R U . . .
C28 C 0.1348(4) 0.2671(5) 0.8815(2) 0.0934(12) Uani 1 1 d . . . . .
H28A H 0.110751 0.178155 0.895477 0.140 Uiso 1 1 calc R U . . .
H28B H 0.051288 0.294903 0.865869 0.140 Uiso 1 1 calc R U . . .
H28C H 0.198010 0.325433 0.922513 0.140 Uiso 1 1 calc R U . . .
C29 C 0.1113(4) 0.1732(5) 0.7592(2) 0.0985(14) Uani 1 1 d . . . . .
H29A H 0.148086 0.187095 0.717059 0.148 Uiso 1 1 calc R U . . .
H29B H 0.018596 0.183712 0.747807 0.148 Uiso 1 1 calc R U . . .
H29C H 0.107801 0.085144 0.772963 0.148 Uiso 1 1 calc R U . . .
C30 C 0.3261(3) 0.3410(2) 0.61028(12) 0.0425(5) Uani 1 1 d . . . . .
C31 C 0.4647(3) 0.3765(2) 0.62119(12) 0.0409(5) Uani 1 1 d . . . . .
C32 C 0.2182(3) 0.2537(3) 0.55025(16) 0.0702(9) Uani 1 1 d . . . . .
H32A H 0.200284 0.305761 0.509163 0.084 Uiso 1 1 calc R U . . .
H32B H 0.256312 0.185859 0.535201 0.084 Uiso 1 1 calc R U . . .
C33 C 0.0857(4) 0.1885(4) 0.5651(2) 0.0890(12) Uani 1 1 d . . . . .
H33A H 0.098858 0.125713 0.600342 0.133 Uiso 1 1 calc R U . . .
H33B H 0.020168 0.143157 0.520750 0.133 Uiso 1 1 calc R U . . .
H33C H 0.049824 0.253451 0.584053 0.133 Uiso 1 1 calc R U . . .
C34 C 0.5494(3) 0.3350(3) 0.57732(16) 0.0597(7) Uani 1 1 d . . . . .
H34A H 0.583125 0.263865 0.599863 0.072 Uiso 1 1 calc R U . . .
H34B H 0.489606 0.299827 0.529069 0.072 Uiso 1 1 calc R U . . .
C35 C 0.6698(4) 0.4417(4) 0.5696(2) 0.0912(13) Uani 1 1 d . . . . .
H35A H 0.637096 0.506295 0.540714 0.137 Uiso 1 1 calc R U . . .
H35B H 0.726334 0.405436 0.545987 0.137 Uiso 1 1 calc R U . . .
H35C H 0.724825 0.483126 0.617014 0.137 Uiso 1 1 calc R U . . .
C36 C 0.1029(12) 0.8257(11) 0.9377(8) 0.121(4) Uani 0.5 1 d D U P C -1
H36A H 0.190911 0.890699 0.941038 0.182 Uiso 0.5 1 calc R U P C -1
H36B H 0.077446 0.767973 0.893758 0.182 Uiso 0.5 1 calc R U P C -1
H36C H 0.111501 0.774603 0.979211 0.182 Uiso 0.5 1 calc R U P C -1
C37 C -0.0028(12) 0.8910(12) 0.9366(7) 0.111(3) Uani 0.5 1 d D U P C -1
H37A H -0.089882 0.825242 0.936569 0.133 Uiso 0.5 1 calc R U P C -1
H37B H -0.018294 0.934282 0.891822 0.133 Uiso 0.5 1 calc R U P C -1
C38 C 0.0345(10) 0.9910(11) 0.9997(7) 0.091(3) Uani 0.5 1 d D U P C -1
H38A H 0.051086 0.948517 1.044713 0.110 Uiso 0.5 1 calc R U P C -1
H38B H 0.120416 1.058249 0.999419 0.110 Uiso 0.5 1 calc R U P C -1
C39 C -0.0758(12) 1.0530(13) 0.9971(7) 0.103(3) Uani 0.5 1 d D U P C -1
H39A H -0.159730 0.986567 1.001008 0.123 Uiso 0.5 1 calc R U P C -1
H39B H -0.097197 1.089457 0.950475 0.123 Uiso 0.5 1 calc R U P C -1
C40 C -0.0364(15) 1.1583(15) 1.0557(11) 0.141(5) Uani 0.5 1 d D U P C -1
H40A H -0.063401 1.122021 1.097861 0.212 Uiso 0.5 1 calc R U P C -1
H40B H -0.082943 1.224600 1.040044 0.212 Uiso 0.5 1 calc R U P C -1
H40C H 0.063310 1.197747 1.067997 0.212 Uiso 0.5 1 calc R U P C -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C31 1.876(2) . ?
Al1 N1 1.8875(17) . ?
Al1 C30 1.899(2) . ?
Al1 P1 2.4202(8) . ?
P1 N3 1.6891(17) . ?
P1 N2 1.6943(18) . ?
P1 C1 1.722(2) . ?
Si1 N2 1.7375(19) . ?
Si1 N3 1.7436(18) . ?
Si1 C8 1.850(2) . ?
Si1 C9 1.853(2) . ?
N1 C2 1.348(2) . ?
N1 C18 1.437(2) . ?
N2 C10 1.473(3) . ?
N3 C14 1.472(3) . ?
C1 C2 1.383(3) . ?
C1 C6' 1.534(5) . ?
C1 C6 1.575(5) . ?
C2 C3' 1.525(8) . ?
C2 C3 1.530(8) . ?
C3 C4 1.533(9) . ?
C3 C7 1.546(10) . ?
C3 H3 1.0000 . ?
C4 C5 1.526(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.527(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.558(8) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C3' C4' 1.532(12) . ?
C3' C7' 1.547(9) . ?
C3' H3' 1.0000 . ?
C4' C5' 1.561(7) . ?
C4' H4C 0.9900 . ?
C4' H4D 0.9900 . ?
C5' C6' 1.548(7) . ?
C5' H5C 0.9900 . ?
C5' H5D 0.9900 . ?
C6' C7' 1.548(7) . ?
C6' H6' 1.0000 . ?
C7' H7C 0.9900 . ?
C7' H7D 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.485(13) . ?
C10 C11 1.487(10) . ?
C10 C11' 1.496(7) . ?
C10 C12' 1.543(6) . ?
C10 C13 1.553(11) . ?
C10 C13' 1.570(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14 C15 1.484(4) . ?
C14 C17 1.513(4) . ?
C14 C16 1.546(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.404(3) . ?
C18 C23 1.408(3) . ?
C19 C20 1.393(3) . ?
C19 C24 1.516(3) . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.366(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(3) . ?
C22 H22 0.9500 . ?
C23 C27 1.514(3) . ?
C24 C25 1.523(4) . ?
C24 C26 1.540(4) . ?
C24 H24 1.0000 . ?
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 C29 1.517(4) . ?
C27 C28 1.520(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.358(3) . ?
C30 C32 1.500(3) . ?
C31 C34 1.508(3) . ?
C32 C33 1.474(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.496(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.458(13) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.513(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.473(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.486(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C31 Al1 N1 133.01(9) . . ?
C31 Al1 C30 42.16(11) . . ?
N1 Al1 C30 134.78(9) . . ?
C31 Al1 P1 131.54(8) . . ?
N1 Al1 P1 88.06(5) . . ?
C30 Al1 P1 129.20(8) . . ?
N3 P1 N2 85.99(9) . . ?
N3 P1 C1 114.12(10) . . ?
N2 P1 C1 115.24(11) . . ?
N3 P1 Al1 124.84(7) . . ?
N2 P1 Al1 126.07(7) . . ?
C1 P1 Al1 92.69(7) . . ?
N2 Si1 N3 83.03(8) . . ?
N2 Si1 C8 115.39(12) . . ?
N3 Si1 C8 115.50(11) . . ?
N2 Si1 C9 116.01(11) . . ?
N3 Si1 C9 116.04(11) . . ?
C8 Si1 C9 109.11(12) . . ?
C2 N1 C18 118.54(16) . . ?
C2 N1 Al1 114.94(13) . . ?
C18 N1 Al1 126.52(12) . . ?
C10 N2 P1 129.41(16) . . ?
C10 N2 Si1 134.80(15) . . ?
P1 N2 Si1 95.49(9) . . ?
C14 N3 P1 128.28(15) . . ?
C14 N3 Si1 134.37(15) . . ?
P1 N3 Si1 95.45(9) . . ?
C2 C1 C6' 108.4(3) . . ?
C2 C1 C6 103.9(2) . . ?
C2 C1 P1 117.40(15) . . ?
C6' C1 P1 133.0(2) . . ?
C6 C1 P1 136.6(2) . . ?
N1 C2 C1 126.90(18) . . ?
N1 C2 C3' 127.7(4) . . ?
C1 C2 C3' 105.0(4) . . ?
N1 C2 C3 124.8(4) . . ?
C1 C2 C3 108.0(4) . . ?
C2 C3 C4 103.5(6) . . ?
C2 C3 C7 102.3(5) . . ?
C4 C3 C7 101.2(6) . . ?
C2 C3 H3 115.9 . . ?
C4 C3 H3 115.9 . . ?
C7 C3 H3 115.9 . . ?
C5 C4 C3 103.6(5) . . ?
C5 C4 H4A 111.0 . . ?
C3 C4 H4A 111.0 . . ?
C5 C4 H4B 111.0 . . ?
C3 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
C4 C5 C6 103.5(4) . . ?
C4 C5 H5A 111.1 . . ?
C6 C5 H5A 111.1 . . ?
C4 C5 H5B 111.1 . . ?
C6 C5 H5B 111.1 . . ?
H5A C5 H5B 109.0 . . ?
C5 C6 C7 100.4(5) . . ?
C5 C6 C1 101.2(4) . . ?
C7 C6 C1 104.4(4) . . ?
C5 C6 H6 116.2 . . ?
C7 C6 H6 116.2 . . ?
C1 C6 H6 116.2 . . ?
C3 C7 C6 92.6(5) . . ?
C3 C7 H7A 113.2 . . ?
C6 C7 H7A 113.2 . . ?
C3 C7 H7B 113.2 . . ?
C6 C7 H7B 113.2 . . ?
H7A C7 H7B 110.5 . . ?
C2 C3' C4' 103.1(6) . . ?
C2 C3' C7' 102.6(5) . . ?
C4' C3' C7' 101.1(6) . . ?
C2 C3' H3' 116.0 . . ?
C4' C3' H3' 116.0 . . ?
C7' C3' H3' 116.0 . . ?
C3' C4' C5' 103.8(6) . . ?
C3' C4' H4C 111.0 . . ?
C5' C4' H4C 111.0 . . ?
C3' C4' H4D 111.0 . . ?
C5' C4' H4D 111.0 . . ?
H4C C4' H4D 109.0 . . ?
C6' C5' C4' 102.7(5) . . ?
C6' C5' H5C 111.2 . . ?
C4' C5' H5C 111.2 . . ?
C6' C5' H5D 111.2 . . ?
C4' C5' H5D 111.2 . . ?
H5C C5' H5D 109.1 . . ?
C1 C6' C5' 100.4(4) . . ?
C1 C6' C7' 102.2(4) . . ?
C5' C6' C7' 100.3(4) . . ?
C1 C6' H6' 117.0 . . ?
C5' C6' H6' 117.0 . . ?
C7' C6' H6' 117.0 . . ?
C3' C7' C6' 94.1(5) . . ?
C3' C7' H7C 112.9 . . ?
C6' C7' H7C 112.9 . . ?
C3' C7' H7D 112.9 . . ?
C6' C7' H7D 112.9 . . ?
H7C C7' H7D 110.3 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C12 107.3(7) . . ?
N2 C10 C11 102.9(6) . . ?
C12 C10 C11 117.5(9) . . ?
N2 C10 C11' 113.0(3) . . ?
N2 C10 C12' 110.0(3) . . ?
C11' C10 C12' 112.1(5) . . ?
N2 C10 C13 107.6(5) . . ?
C12 C10 C13 111.4(9) . . ?
C11 C10 C13 109.4(6) . . ?
N2 C10 C13' 108.9(3) . . ?
C11' C10 C13' 107.8(5) . . ?
C12' C10 C13' 104.6(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C11' H11D 109.5 . . ?
C10 C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C10 C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C10 C12' H12D 109.5 . . ?
C10 C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C10 C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C10 C13' H13D 109.5 . . ?
C10 C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C10 C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
N3 C14 C15 111.5(2) . . ?
N3 C14 C17 107.7(2) . . ?
C15 C14 C17 113.0(3) . . ?
N3 C14 C16 108.1(2) . . ?
C15 C14 C16 108.6(3) . . ?
C17 C14 C16 107.8(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 121.05(19) . . ?
C19 C18 N1 119.45(18) . . ?
C23 C18 N1 119.51(19) . . ?
C20 C19 C18 118.0(2) . . ?
C20 C19 C24 119.7(2) . . ?
C18 C19 C24 122.24(19) . . ?
C21 C20 C19 121.4(2) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 121.4(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C18 118.1(2) . . ?
C22 C23 C27 119.9(2) . . ?
C18 C23 C27 121.94(19) . . ?
C19 C24 C25 110.7(2) . . ?
C19 C24 C26 112.4(2) . . ?
C25 C24 C26 110.3(3) . . ?
C19 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 111.3(3) . . ?
C23 C27 C28 112.9(2) . . ?
C29 C27 C28 109.9(3) . . ?
C23 C27 H27 107.5 . . ?
C29 C27 H27 107.5 . . ?
C28 C27 H27 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C32 128.7(2) . . ?
C31 C30 Al1 68.02(13) . . ?
C32 C30 Al1 163.0(2) . . ?
C30 C31 C34 128.9(2) . . ?
C30 C31 Al1 69.82(13) . . ?
C34 C31 Al1 161.3(2) . . ?
C33 C32 C30 116.8(3) . . ?
C33 C32 H32A 108.1 . . ?
C30 C32 H32A 108.1 . . ?
C33 C32 H32B 108.1 . . ?
C30 C32 H32B 108.1 . . ?
H32A C32 H32B 107.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C31 114.1(2) . . ?
C35 C34 H34A 108.7 . . ?
C31 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C31 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C36 C37 C38 112.9(10) . . ?
C36 C37 H37A 109.0 . . ?
C38 C37 H37A 109.0 . . ?
C36 C37 H37B 109.0 . . ?
C38 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C39 C38 C37 111.1(8) . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 C40 111.7(9) . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

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
C31 Al1 N1 C2 151.21(16) . . . . ?
C30 Al1 N1 C2 -148.95(17) . . . . ?
P1 Al1 N1 C2 0.07(15) . . . . ?
C31 Al1 N1 C18 -28.1(2) . . . . ?
C30 Al1 N1 C18 31.7(2) . . . . ?
P1 Al1 N1 C18 -179.27(17) . . . . ?
N3 P1 N2 C10 175.9(2) . . . . ?
C1 P1 N2 C10 61.1(2) . . . . ?
Al1 P1 N2 C10 -52.9(2) . . . . ?
N3 P1 N2 Si1 1.53(9) . . . . ?
C1 P1 N2 Si1 -113.29(11) . . . . ?
Al1 P1 N2 Si1 132.65(6) . . . . ?
N3 Si1 N2 C10 -175.4(2) . . . . ?
C8 Si1 N2 C10 -60.4(3) . . . . ?
C9 Si1 N2 C10 69.0(3) . . . . ?
N3 Si1 N2 P1 -1.49(9) . . . . ?
C8 Si1 N2 P1 113.48(12) . . . . ?
C9 Si1 N2 P1 -117.12(12) . . . . ?
N2 P1 N3 C14 164.41(19) . . . . ?
C1 P1 N3 C14 -79.7(2) . . . . ?
Al1 P1 N3 C14 32.3(2) . . . . ?
N2 P1 N3 Si1 -1.52(9) . . . . ?
C1 P1 N3 Si1 114.39(11) . . . . ?
Al1 P1 N3 Si1 -133.63(6) . . . . ?
N2 Si1 N3 C14 -163.0(2) . . . . ?
C8 Si1 N3 C14 82.1(2) . . . . ?
C9 Si1 N3 C14 -47.4(2) . . . . ?
N2 Si1 N3 P1 1.49(9) . . . . ?
C8 Si1 N3 P1 -113.36(12) . . . . ?
C9 Si1 N3 P1 117.09(12) . . . . ?
N3 P1 C1 C2 129.4(2) . . . . ?
N2 P1 C1 C2 -133.3(2) . . . . ?
Al1 P1 C1 C2 -1.0(2) . . . . ?
N3 P1 C1 C6' -64.7(4) . . . . ?
N2 P1 C1 C6' 32.6(4) . . . . ?
Al1 P1 C1 C6' 164.9(4) . . . . ?
N3 P1 C1 C6 -31.1(4) . . . . ?
N2 P1 C1 C6 66.2(4) . . . . ?
Al1 P1 C1 C6 -161.4(4) . . . . ?
C18 N1 C2 C1 178.5(2) . . . . ?
Al1 N1 C2 C1 -0.9(3) . . . . ?
C18 N1 C2 C3' 6.6(6) . . . . ?
Al1 N1 C2 C3' -172.8(5) . . . . ?
C18 N1 C2 C3 -8.0(5) . . . . ?
Al1 N1 C2 C3 172.6(4) . . . . ?
C6' C1 C2 N1 -167.8(3) . . . . ?
C6 C1 C2 N1 167.7(3) . . . . ?
P1 C1 C2 N1 1.4(4) . . . . ?
C6' C1 C2 C3' 5.6(5) . . . . ?
P1 C1 C2 C3' 174.8(4) . . . . ?
C6 C1 C2 C3 -6.6(5) . . . . ?
P1 C1 C2 C3 -173.0(4) . . . . ?
N1 C2 C3 C4 119.2(5) . . . . ?
C1 C2 C3 C4 -66.4(6) . . . . ?
N1 C2 C3 C7 -136.0(5) . . . . ?
C1 C2 C3 C7 38.4(6) . . . . ?
C2 C3 C4 C5 70.5(6) . . . . ?
C7 C3 C4 C5 -35.1(6) . . . . ?
C3 C4 C5 C6 -2.1(6) . . . . ?
C4 C5 C6 C7 38.1(5) . . . . ?
C4 C5 C6 C1 -68.9(4) . . . . ?
C2 C1 C6 C5 76.9(4) . . . . ?
P1 C1 C6 C5 -120.9(4) . . . . ?
C2 C1 C6 C7 -27.1(5) . . . . ?
P1 C1 C6 C7 135.1(4) . . . . ?
C2 C3 C7 C6 -50.2(6) . . . . ?
C4 C3 C7 C6 56.4(6) . . . . ?
C5 C6 C7 C3 -57.7(5) . . . . ?
C1 C6 C7 C3 46.9(5) . . . . ?
N1 C2 C3' C4' -118.4(5) . . . . ?
C1 C2 C3' C4' 68.2(6) . . . . ?
N1 C2 C3' C7' 136.9(4) . . . . ?
C1 C2 C3' C7' -36.5(6) . . . . ?
C2 C3' C4' C5' -71.5(7) . . . . ?
C7' C3' C4' C5' 34.4(7) . . . . ?
C3' C4' C5' C6' 1.9(7) . . . . ?
C2 C1 C6' C5' -76.1(4) . . . . ?
P1 C1 C6' C5' 117.1(4) . . . . ?
C2 C1 C6' C7' 26.9(4) . . . . ?
P1 C1 C6' C7' -139.9(3) . . . . ?
C4' C5' C6' C1 67.2(5) . . . . ?
C4' C5' C6' C7' -37.4(5) . . . . ?
C2 C3' C7' C6' 49.9(6) . . . . ?
C4' C3' C7' C6' -56.5(6) . . . . ?
C1 C6' C7' C3' -45.6(5) . . . . ?
C5' C6' C7' C3' 57.5(5) . . . . ?
P1 N2 C10 C12 -121.2(9) . . . . ?
Si1 N2 C10 C12 50.9(10) . . . . ?
P1 N2 C10 C11 114.3(8) . . . . ?
Si1 N2 C10 C11 -73.6(8) . . . . ?
P1 N2 C10 C11' 25.8(6) . . . . ?
Si1 N2 C10 C11' -162.0(5) . . . . ?
P1 N2 C10 C12' 151.9(5) . . . . ?
Si1 N2 C10 C12' -35.9(5) . . . . ?
P1 N2 C10 C13 -1.2(6) . . . . ?
Si1 N2 C10 C13 170.9(5) . . . . ?
P1 N2 C10 C13' -94.0(4) . . . . ?
Si1 N2 C10 C13' 78.2(4) . . . . ?
P1 N3 C14 C15 37.6(3) . . . . ?
Si1 N3 C14 C15 -162.2(3) . . . . ?
P1 N3 C14 C17 162.1(2) . . . . ?
Si1 N3 C14 C17 -37.7(3) . . . . ?
P1 N3 C14 C16 -81.6(3) . . . . ?
Si1 N3 C14 C16 78.6(3) . . . . ?
C2 N1 C18 C19 -92.2(2) . . . . ?
Al1 N1 C18 C19 87.1(2) . . . . ?
C2 N1 C18 C23 87.8(2) . . . . ?
Al1 N1 C18 C23 -92.9(2) . . . . ?
C23 C18 C19 C20 1.3(3) . . . . ?
N1 C18 C19 C20 -178.60(19) . . . . ?
C23 C18 C19 C24 -178.6(2) . . . . ?
N1 C18 C19 C24 1.5(3) . . . . ?
C18 C19 C20 C21 -1.0(3) . . . . ?
C24 C19 C20 C21 178.9(2) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C21 C22 C23 C18 0.5(3) . . . . ?
C21 C22 C23 C27 -179.7(2) . . . . ?
C19 C18 C23 C22 -1.1(3) . . . . ?
N1 C18 C23 C22 178.85(18) . . . . ?
C19 C18 C23 C27 179.1(2) . . . . ?
N1 C18 C23 C27 -1.0(3) . . . . ?
C20 C19 C24 C25 71.7(3) . . . . ?
C18 C19 C24 C25 -108.4(3) . . . . ?
C20 C19 C24 C26 -52.1(3) . . . . ?
C18 C19 C24 C26 127.8(3) . . . . ?
C22 C23 C27 C29 -71.0(3) . . . . ?
C18 C23 C27 C29 108.8(3) . . . . ?
C22 C23 C27 C28 53.1(3) . . . . ?
C18 C23 C27 C28 -127.1(3) . . . . ?
N1 Al1 C30 C31 -109.62(16) . . . . ?
P1 Al1 C30 C31 111.97(14) . . . . ?
C31 Al1 C30 C32 -171.8(8) . . . . ?
N1 Al1 C30 C32 78.5(7) . . . . ?
P1 Al1 C30 C32 -59.9(7) . . . . ?
C32 C30 C31 C34 -2.1(5) . . . . ?
Al1 C30 C31 C34 -179.0(3) . . . . ?
C32 C30 C31 Al1 177.0(3) . . . . ?
N1 Al1 C31 C30 113.89(16) . . . . ?
P1 Al1 C31 C30 -106.24(14) . . . . ?
N1 Al1 C31 C34 -68.5(6) . . . . ?
C30 Al1 C31 C34 177.6(7) . . . . ?
P1 Al1 C31 C34 71.4(6) . . . . ?
C31 C30 C32 C33 155.3(3) . . . . ?
Al1 C30 C32 C33 -34.4(9) . . . . ?
C30 C31 C34 C35 140.7(3) . . . . ?
Al1 C31 C34 C35 -36.5(8) . . . . ?
C36 C37 C38 C39 -179.1(9) . . . . ?
C37 C38 C39 C40 -175.7(14) . . . . ?

_refine_diff_density_max         0.900
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2441061'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2025-04-04 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C62 H99 Al Cl Cu N5 P Si'
_chemical_formula_moiety         'C50 H87 Al Cl Cu N5 P Si, 2(C6 H6)'
_chemical_formula_weight         1099.49
_chemical_melting_point          ?
_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                   24.8337(12)
_cell_length_b                   10.5705(5)
_cell_length_c                   25.3214(12)
_cell_angle_alpha                90
_cell_angle_beta                 109.228(2)
_cell_angle_gamma                90
_cell_volume                     6276.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.169
_cell_measurement_theta_max      26.4751
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6811
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.9134
_shelx_estimated_absorpt_T_min   0.867
_shelx_estimated_absorpt_T_max   0.981
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      193(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 700'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_measurement_details      
;<Phi   scan: start= 224.5; len= 214.5; end= 439.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   2.349 deg omega= 268.623 deg chi=  24.000 deg] 
measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start= 156.0; len= 184.0; end= 340.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   2.349 deg omega=   2.755 deg chi= -44.500 deg] 
measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   3.8; len= 105.5; end= 109.3 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   2.349 deg phi= 144.000 deg chi= -44.500 deg] 
measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  45.5; end= 370.1 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   1.175 deg phi= 360.000 deg chi=  68.500 deg] 
measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   3.8; len= 105.5; end= 109.3 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   2.349 deg phi=  72.000 deg chi= -44.500 deg] 
measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start= 360.0; len= 180.0; end= 540.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   0.000 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
;
_diffrn_measurement_bruker_total_exposure_time 6730.0
_diffrn_reflns_number            167766
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.1221
_diffrn_reflns_theta_min         2.169
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_bruker_av_norm_I  214.764
_diffrn_reflns_bruker_number_gt  78456
_reflns_number_total             15556
_reflns_number_gt                10892
_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       'APEX 5'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL, XP (G. Sheldrick)'
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_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)+(0.0692P)²+8.0650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         15556
_refine_ls_number_parameters     859
_refine_ls_number_restraints     1218
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1714
_refine_ls_wR_factor_gt          0.1494
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.075
_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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_geom_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.
;
_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
Cu1 Cu 0.43731(2) 0.45713(4) 0.63339(2) 0.03220(11) Uani 1 1 d . . . . .
Cl1 Cl 0.49744(4) 0.59510(10) 0.62843(4) 0.0578(3) Uani 1 1 d . . . . .
Al1 Al 0.21264(3) 0.30828(9) 0.56373(4) 0.02897(19) Uani 1 1 d . . . . .
P1 P 0.31604(3) 0.23400(6) 0.51528(3) 0.02103(14) Uani 1 1 d . . . . .
Si1 Si 0.41014(3) 0.21187(7) 0.49629(3) 0.02767(17) Uani 1 1 d . . . . .
N1 N 0.17501(9) 0.3250(3) 0.48512(10) 0.0325(5) Uani 1 1 d D . . . .
N2 N 0.36224(9) 0.3304(2) 0.49761(10) 0.0258(5) Uani 1 1 d . . . . .
N3 N 0.36339(9) 0.1172(2) 0.51757(10) 0.0259(5) Uani 1 1 d . . . . .
N5 N 0.40122(10) 0.2743(2) 0.69609(9) 0.0275(5) Uani 1 1 d . . . . .
C1 C 0.25128(11) 0.2027(3) 0.46276(11) 0.0265(5) Uani 1 1 d . . . . .
C2 C 0.19686(11) 0.2537(3) 0.45261(12) 0.0293(6) Uani 1 1 d . . . . .
C3 C 0.16117(13) 0.2076(3) 0.39421(13) 0.0399(7) Uani 1 1 d . . . . .
H3 H 0.118932 0.213089 0.385546 0.048 Uiso 1 1 calc R U . . .
C4 C 0.18384(16) 0.2686(4) 0.35096(14) 0.0526(9) Uani 1 1 d . . . . .
H4A H 0.189229 0.360826 0.357445 0.063 Uiso 1 1 calc R U . . .
H4B H 0.157444 0.254126 0.312524 0.063 Uiso 1 1 calc R U . . .
C5 C 0.24099(16) 0.2023(4) 0.36005(14) 0.0467(8) Uani 1 1 d . . . . .
H5A H 0.239942 0.149993 0.327299 0.056 Uiso 1 1 calc R U . . .
H5B H 0.272535 0.264206 0.367438 0.056 Uiso 1 1 calc R U . . .
C6 C 0.24719(13) 0.1201(3) 0.41144(12) 0.0355(7) Uani 1 1 d . . . . .
H6 H 0.276635 0.051996 0.418299 0.043 Uiso 1 1 calc R U . . .
C7 C 0.18516(15) 0.0723(4) 0.39705(15) 0.0487(9) Uani 1 1 d . . . . .
H7A H 0.171230 0.027019 0.360849 0.058 Uiso 1 1 calc R U . . .
H7B H 0.179024 0.020534 0.427161 0.058 Uiso 1 1 calc R U . . .
C8 C 0.41462(16) 0.1729(3) 0.42624(14) 0.0438(8) Uani 1 1 d . . . . .
H8A H 0.376266 0.173489 0.398486 0.066 Uiso 1 1 calc R U . . .
H8B H 0.431584 0.088832 0.427366 0.066 Uiso 1 1 calc R U . . .
H8C H 0.438381 0.235912 0.415964 0.066 Uiso 1 1 calc R U . . .
C9 C 0.48335(13) 0.2273(3) 0.54651(15) 0.0433(8) Uani 1 1 d . . . . .
H9A H 0.503491 0.294739 0.534080 0.065 Uiso 1 1 calc R U . . .
H9B H 0.503789 0.147248 0.548436 0.065 Uiso 1 1 calc R U . . .
H9C H 0.481532 0.248219 0.583589 0.065 Uiso 1 1 calc R U . . .
C10 C 0.35724(13) 0.4632(3) 0.47711(12) 0.0318(6) Uani 1 1 d . . . . .
C11 C 0.41660(15) 0.5065(3) 0.47950(16) 0.0447(8) Uani 1 1 d . . . . .
H11A H 0.442639 0.500979 0.518094 0.067 Uiso 1 1 calc R U . . .
H11B H 0.414762 0.594252 0.466525 0.067 Uiso 1 1 calc R U . . .
H11C H 0.430515 0.452143 0.455419 0.067 Uiso 1 1 calc R U . . .
C12 C 0.31771(16) 0.4718(3) 0.41664(14) 0.0465(8) Uani 1 1 d . . . . .
H12A H 0.333475 0.421653 0.392649 0.070 Uiso 1 1 calc R U . . .
H12B H 0.314285 0.560370 0.404486 0.070 Uiso 1 1 calc R U . . .
H12C H 0.279978 0.439082 0.413934 0.070 Uiso 1 1 calc R U . . .
C13 C 0.33523(14) 0.5482(3) 0.51384(14) 0.0376(7) Uani 1 1 d . . . . .
H13A H 0.297949 0.517588 0.513751 0.056 Uiso 1 1 calc R U . . .
H13B H 0.331415 0.634866 0.499320 0.056 Uiso 1 1 calc R U . . .
H13C H 0.362117 0.547032 0.552149 0.056 Uiso 1 1 calc R U . . .
C14 C 0.36772(13) -0.0148(3) 0.53717(13) 0.0318(6) Uani 1 1 d D U . . .
C15 C 0.3100(3) -0.0813(5) 0.5179(3) 0.0402(15) Uani 0.577(9) 1 d D U P A 1
H15A H 0.280160 -0.021421 0.518675 0.060 Uiso 0.577(9) 1 calc R U P A 1
H15B H 0.310638 -0.152410 0.542930 0.060 Uiso 0.577(9) 1 calc R U P A 1
H15C H 0.302145 -0.112832 0.479693 0.060 Uiso 0.577(9) 1 calc R U P A 1
C16 C 0.3897(4) -0.0116(6) 0.6013(3) 0.057(2) Uani 0.577(9) 1 d D U P A 1
H16A H 0.426803 0.030969 0.614264 0.085 Uiso 0.577(9) 1 calc R U P A 1
H16B H 0.393824 -0.098335 0.615778 0.085 Uiso 0.577(9) 1 calc R U P A 1
H16C H 0.362534 0.034454 0.614725 0.085 Uiso 0.577(9) 1 calc R U P A 1
C17 C 0.4081(4) -0.0880(7) 0.5157(4) 0.057(2) Uani 0.577(9) 1 d D U P A 1
H17A H 0.396302 -0.080046 0.474878 0.085 Uiso 0.577(9) 1 calc R U P A 1
H17B H 0.407645 -0.177336 0.525812 0.085 Uiso 0.577(9) 1 calc R U P A 1
H17C H 0.446800 -0.054210 0.532313 0.085 Uiso 0.577(9) 1 calc R U P A 1
C15' C 0.3157(4) -0.0543(9) 0.5497(5) 0.048(2) Uani 0.423(9) 1 d D U P A 2
H15D H 0.314124 -0.009897 0.583148 0.072 Uiso 0.423(9) 1 calc R U P A 2
H15E H 0.316835 -0.145802 0.556288 0.072 Uiso 0.423(9) 1 calc R U P A 2
H15F H 0.281725 -0.033272 0.517920 0.072 Uiso 0.423(9) 1 calc R U P A 2
C16' C 0.4218(4) -0.0317(10) 0.5880(5) 0.057(3) Uani 0.423(9) 1 d D U P A 2
H16D H 0.455290 -0.031321 0.575690 0.085 Uiso 0.423(9) 1 calc R U P A 2
H16E H 0.419851 -0.112379 0.606343 0.085 Uiso 0.423(9) 1 calc R U P A 2
H16F H 0.424714 0.037835 0.614387 0.085 Uiso 0.423(9) 1 calc R U P A 2
C17' C 0.3741(6) -0.0976(9) 0.4895(5) 0.058(3) Uani 0.423(9) 1 d D U P A 2
H17D H 0.339021 -0.093079 0.457252 0.086 Uiso 0.423(9) 1 calc R U P A 2
H17E H 0.381107 -0.185456 0.502283 0.086 Uiso 0.423(9) 1 calc R U P A 2
H17F H 0.406238 -0.066855 0.478753 0.086 Uiso 0.423(9) 1 calc R U P A 2
C18 C 0.12256(19) 0.3982(7) 0.4557(4) 0.0423(13) Uani 0.682(14) 1 d DG U P B 1
C19 C 0.12735(17) 0.5166(7) 0.4337(3) 0.0507(14) Uani 0.682(14) 1 d DG U P B 1
C20 C 0.0786(2) 0.5848(5) 0.4052(3) 0.0700(19) Uani 0.682(14) 1 d DG U P B 1
H20 H 0.081861 0.665672 0.390207 0.084 Uiso 0.682(14) 1 calc R U P B 1
C21 C 0.02503(18) 0.5345(6) 0.3986(4) 0.078(2) Uani 0.682(14) 1 d DG U P B 1
H21 H -0.008305 0.581136 0.379051 0.093 Uiso 0.682(14) 1 calc R U P B 1
C22 C 0.02023(18) 0.4161(6) 0.4205(3) 0.0720(19) Uani 0.682(14) 1 d DG U P B 1
H22 H -0.016374 0.381825 0.415960 0.086 Uiso 0.682(14) 1 calc R U P B 1
C23 C 0.0690(2) 0.3480(6) 0.4490(3) 0.0588(16) Uani 0.682(14) 1 d DG U P B 1
C24 C 0.1841(4) 0.5791(12) 0.4386(5) 0.0548(17) Uani 0.682(14) 1 d D U P B 1
H24 H 0.214972 0.514157 0.451387 0.066 Uiso 0.682(14) 1 calc R U P B 1
C25 C 0.1853(7) 0.6350(17) 0.3835(7) 0.085(3) Uani 0.682(14) 1 d D U P B 1
H25A H 0.172079 0.571429 0.353862 0.128 Uiso 0.682(14) 1 calc R U P B 1
H25B H 0.224380 0.660263 0.387291 0.128 Uiso 0.682(14) 1 calc R U P B 1
H25C H 0.160272 0.709101 0.373962 0.128 Uiso 0.682(14) 1 calc R U P B 1
C26 C 0.1957(7) 0.6839(12) 0.4835(6) 0.075(3) Uani 0.682(14) 1 d D U P B 1
H26A H 0.166756 0.750251 0.470789 0.112 Uiso 0.682(14) 1 calc R U P B 1
H26B H 0.233581 0.720245 0.489539 0.112 Uiso 0.682(14) 1 calc R U P B 1
H26C H 0.194172 0.647661 0.518576 0.112 Uiso 0.682(14) 1 calc R U P B 1
C27 C 0.0570(4) 0.2205(8) 0.4694(4) 0.0688(19) Uani 0.682(14) 1 d D U P B 1
H27 H 0.093740 0.180667 0.492619 0.083 Uiso 0.682(14) 1 calc R U P B 1
C28 C 0.0262(4) 0.1324(10) 0.4206(4) 0.083(3) Uani 0.682(14) 1 d D U P B 1
H28A H -0.010792 0.169040 0.399212 0.125 Uiso 0.682(14) 1 calc R U P B 1
H28B H 0.020389 0.049591 0.435247 0.125 Uiso 0.682(14) 1 calc R U P B 1
H28C H 0.049422 0.122389 0.396169 0.125 Uiso 0.682(14) 1 calc R U P B 1
C29 C 0.0174(5) 0.2333(13) 0.5044(5) 0.093(3) Uani 0.682(14) 1 d D U P B 1
H29A H 0.029905 0.304464 0.530438 0.139 Uiso 0.682(14) 1 calc R U P B 1
H29B H 0.018519 0.155214 0.525635 0.139 Uiso 0.682(14) 1 calc R U P B 1
H29C H -0.021714 0.248532 0.479645 0.139 Uiso 0.682(14) 1 calc R U P B 1
C18' C 0.1201(5) 0.3884(16) 0.4596(9) 0.049(2) Uani 0.318(14) 1 d DG U P B 2
C19' C 0.1228(4) 0.5125(16) 0.4425(8) 0.057(2) Uani 0.318(14) 1 d DG U P B 2
C20' C 0.0738(5) 0.5865(12) 0.4255(7) 0.066(3) Uani 0.318(14) 1 d DG U P B 2
H20' H 0.075646 0.671300 0.413775 0.079 Uiso 0.318(14) 1 calc R U P B 2
C21' C 0.0221(4) 0.5364(12) 0.4256(8) 0.073(3) Uani 0.318(14) 1 d DG U P B 2
H21' H -0.011419 0.586916 0.413914 0.088 Uiso 0.318(14) 1 calc R U P B 2
C22' C 0.0193(4) 0.4123(13) 0.4427(7) 0.073(3) Uani 0.318(14) 1 d DG U P B 2
H22' H -0.016001 0.378022 0.442723 0.087 Uiso 0.318(14) 1 calc R U P B 2
C23' C 0.0683(6) 0.3383(13) 0.4597(8) 0.060(2) Uani 0.318(14) 1 d DG U P B 2
C24' C 0.1780(9) 0.579(3) 0.4454(12) 0.059(3) Uani 0.318(14) 1 d D U P B 2
H24' H 0.206445 0.509093 0.449701 0.071 Uiso 0.318(14) 1 calc R U P B 2
C25' C 0.1760(16) 0.647(4) 0.3924(13) 0.079(5) Uani 0.318(14) 1 d D U P B 2
H25D H 0.158797 0.591864 0.360090 0.118 Uiso 0.318(14) 1 calc R U P B 2
H25E H 0.214864 0.669376 0.394065 0.118 Uiso 0.318(14) 1 calc R U P B 2
H25F H 0.153175 0.724148 0.388568 0.118 Uiso 0.318(14) 1 calc R U P B 2
C26' C 0.2025(13) 0.662(3) 0.4973(11) 0.067(5) Uani 0.318(14) 1 d D U P B 2
H26D H 0.173834 0.724414 0.498900 0.101 Uiso 0.318(14) 1 calc R U P B 2
H26E H 0.236492 0.706043 0.495288 0.101 Uiso 0.318(14) 1 calc R U P B 2
H26F H 0.212796 0.609224 0.530985 0.101 Uiso 0.318(14) 1 calc R U P B 2
C27' C 0.0643(10) 0.2072(16) 0.4813(9) 0.070(3) Uani 0.318(14) 1 d D U P B 2
H27' H 0.103510 0.189772 0.507799 0.084 Uiso 0.318(14) 1 calc R U P B 2
C28' C 0.0522(8) 0.0972(18) 0.4402(8) 0.076(4) Uani 0.318(14) 1 d D U P B 2
H28D H 0.049905 0.128444 0.403136 0.114 Uiso 0.318(14) 1 calc R U P B 2
H28E H 0.015870 0.057638 0.438267 0.114 Uiso 0.318(14) 1 calc R U P B 2
H28F H 0.082906 0.034718 0.452904 0.114 Uiso 0.318(14) 1 calc R U P B 2
C29' C 0.0262(12) 0.193(3) 0.5164(11) 0.089(5) Uani 0.318(14) 1 d D U P B 2
H29D H 0.034244 0.261003 0.544232 0.133 Uiso 0.318(14) 1 calc R U P B 2
H29E H 0.033356 0.110980 0.535493 0.133 Uiso 0.318(14) 1 calc R U P B 2
H29F H -0.013732 0.197772 0.492352 0.133 Uiso 0.318(14) 1 calc R U P B 2
C30 C 0.29584(10) 0.2922(2) 0.57013(11) 0.0222(5) Uani 1 1 d . . . . .
C31 C 0.32464(10) 0.3564(2) 0.61862(11) 0.0222(5) Uani 1 1 d . . . . .
C32 C 0.29157(12) 0.4527(3) 0.63965(12) 0.0284(6) Uani 1 1 d . . . . .
C33 C 0.23416(12) 0.4560(3) 0.61539(13) 0.0333(6) Uani 1 1 d . . . . .
C34 C 0.38616(11) 0.3455(2) 0.65136(11) 0.0242(5) Uani 1 1 d . . . . .
C35 C 0.32446(13) 0.5456(3) 0.68459(13) 0.0343(6) Uani 1 1 d . . . . .
H35A H 0.360368 0.505321 0.707999 0.041 Uiso 1 1 calc R U . . .
H35B H 0.301577 0.565343 0.709009 0.041 Uiso 1 1 calc R U . . .
C36 C 0.33860(16) 0.6688(3) 0.66039(16) 0.0469(8) Uani 1 1 d . . . . .
H36A H 0.366128 0.651695 0.641050 0.070 Uiso 1 1 calc R U . . .
H36B H 0.355055 0.729338 0.690753 0.070 Uiso 1 1 calc R U . . .
H36C H 0.303698 0.704371 0.633868 0.070 Uiso 1 1 calc R U . . .
C37 C 0.19879(14) 0.5506(4) 0.63500(17) 0.0526(10) Uani 1 1 d . . . . .
H37A H 0.199140 0.525260 0.672754 0.063 Uiso 1 1 calc R U . . .
H37B H 0.217370 0.634450 0.638487 0.063 Uiso 1 1 calc R U . . .
C38 C 0.13723(17) 0.5640(5) 0.5975(2) 0.0782(16) Uani 1 1 d . . . . .
H38A H 0.136122 0.588956 0.559879 0.117 Uiso 1 1 calc R U . . .
H38B H 0.118281 0.628667 0.612824 0.117 Uiso 1 1 calc R U . . .
H38C H 0.117522 0.482882 0.595547 0.117 Uiso 1 1 calc R U . . .
N4 N 0.18417(12) 0.1804(3) 0.59605(12) 0.0436(6) Uani 0.635(9) 1 d D U P C 1
C39 C 0.1908(5) 0.0500(8) 0.5810(6) 0.0507(16) Uani 0.635(9) 1 d D U P C 1
H39 H 0.210800 0.055812 0.552635 0.061 Uiso 0.635(9) 1 calc R U P C 1
C40 C 0.2309(5) -0.0273(11) 0.6288(4) 0.069(3) Uani 0.635(9) 1 d D U P C 1
H40A H 0.267437 0.016830 0.643962 0.103 Uiso 0.635(9) 1 calc R U P C 1
H40B H 0.237082 -0.110610 0.614821 0.103 Uiso 0.635(9) 1 calc R U P C 1
H40C H 0.213780 -0.037810 0.658336 0.103 Uiso 0.635(9) 1 calc R U P C 1
C41 C 0.1364(5) -0.0314(10) 0.5522(5) 0.081(3) Uani 0.635(9) 1 d D U P C 1
H41A H 0.103757 0.004937 0.560499 0.122 Uiso 0.635(9) 1 calc R U P C 1
H41B H 0.142757 -0.118263 0.566386 0.122 Uiso 0.635(9) 1 calc R U P C 1
H41C H 0.128546 -0.031702 0.511642 0.122 Uiso 0.635(9) 1 calc R U P C 1
C42 C 0.1597(3) 0.2099(12) 0.6412(3) 0.0602(17) Uani 0.635(9) 1 d D U P C 1
H42 H 0.143169 0.296821 0.632843 0.072 Uiso 0.635(9) 1 calc R U P C 1
C43 C 0.2079(3) 0.2201(10) 0.6980(3) 0.068(2) Uani 0.635(9) 1 d D U P C 1
H43A H 0.229922 0.141257 0.705505 0.101 Uiso 0.635(9) 1 calc R U P C 1
H43B H 0.191372 0.234680 0.727681 0.101 Uiso 0.635(9) 1 calc R U P C 1
H43C H 0.233091 0.290739 0.696949 0.101 Uiso 0.635(9) 1 calc R U P C 1
C44 C 0.1118(4) 0.1264(13) 0.6461(4) 0.101(3) Uani 0.635(9) 1 d D U P C 1
H44A H 0.081840 0.120212 0.609594 0.152 Uiso 0.635(9) 1 calc R U P C 1
H44B H 0.095921 0.163367 0.673301 0.152 Uiso 0.635(9) 1 calc R U P C 1
H44C H 0.126751 0.041834 0.658656 0.152 Uiso 0.635(9) 1 calc R U P C 1
N4' N 0.18417(12) 0.1804(3) 0.59605(12) 0.0436(6) Uani 0.365(9) 1 d D U P C 2
C39' C 0.1864(8) 0.0474(13) 0.5790(11) 0.051(2) Uani 0.365(9) 1 d D U P C 2
H39' H 0.185430 0.049986 0.539260 0.061 Uiso 0.365(9) 1 calc R U P C 2
C40' C 0.2376(8) -0.034(2) 0.6103(8) 0.061(4) Uani 0.365(9) 1 d D U P C 2
H40D H 0.265374 0.016600 0.638862 0.092 Uiso 0.365(9) 1 calc R U P C 2
H40E H 0.255474 -0.067286 0.583857 0.092 Uiso 0.365(9) 1 calc R U P C 2
H40F H 0.224959 -0.105256 0.628265 0.092 Uiso 0.365(9) 1 calc R U P C 2
C41' C 0.1331(7) -0.0335(17) 0.5794(8) 0.071(4) Uani 0.365(9) 1 d D U P C 2
H41D H 0.131391 -0.036814 0.617452 0.106 Uiso 0.365(9) 1 calc R U P C 2
H41E H 0.136702 -0.119526 0.566462 0.106 Uiso 0.365(9) 1 calc R U P C 2
H41F H 0.098233 0.005524 0.554406 0.106 Uiso 0.365(9) 1 calc R U P C 2
C42' C 0.1754(6) 0.196(2) 0.6518(5) 0.058(2) Uani 0.365(9) 1 d D U P C 2
H42' H 0.193948 0.280926 0.662372 0.069 Uiso 0.365(9) 1 calc R U P C 2
C43' C 0.2070(6) 0.1246(18) 0.7038(5) 0.074(3) Uani 0.365(9) 1 d D U P C 2
H43D H 0.188355 0.042840 0.703573 0.111 Uiso 0.365(9) 1 calc R U P C 2
H43E H 0.206827 0.173320 0.736647 0.111 Uiso 0.365(9) 1 calc R U P C 2
H43F H 0.246419 0.110808 0.705059 0.111 Uiso 0.365(9) 1 calc R U P C 2
C44' C 0.1148(5) 0.2325(19) 0.6461(6) 0.083(4) Uani 0.365(9) 1 d D U P C 2
H44D H 0.104633 0.311194 0.624623 0.124 Uiso 0.365(9) 1 calc R U P C 2
H44E H 0.111683 0.244895 0.683342 0.124 Uiso 0.365(9) 1 calc R U P C 2
H44F H 0.088830 0.164906 0.626651 0.124 Uiso 0.365(9) 1 calc R U P C 2
C45 C 0.35997(13) 0.1987(3) 0.71549(13) 0.0351(7) Uani 1 1 d . . . . .
H45 H 0.321949 0.200442 0.685333 0.042 Uiso 1 1 calc R U . . .
C46 C 0.37893(17) 0.0616(3) 0.72627(18) 0.0543(10) Uani 1 1 d . . . . .
H46A H 0.390952 0.030623 0.695423 0.082 Uiso 1 1 calc R U . . .
H46B H 0.347134 0.010092 0.728962 0.082 Uiso 1 1 calc R U . . .
H46C H 0.410929 0.055839 0.761385 0.082 Uiso 1 1 calc R U . . .
C47 C 0.35341(18) 0.2567(4) 0.76804(15) 0.0557(10) Uani 1 1 d . . . . .
H47A H 0.390369 0.256264 0.798037 0.084 Uiso 1 1 calc R U . . .
H47B H 0.325861 0.207174 0.779640 0.084 Uiso 1 1 calc R U . . .
H47C H 0.339763 0.343932 0.760270 0.084 Uiso 1 1 calc R U . . .
C48 C 0.46166(13) 0.2708(3) 0.73522(13) 0.0368(7) Uani 1 1 d . . . . .
H48 H 0.463377 0.204777 0.763999 0.044 Uiso 1 1 calc R U . . .
C49 C 0.50374(13) 0.2327(4) 0.70679(16) 0.0459(8) Uani 1 1 d . . . . .
H49A H 0.490852 0.154342 0.685696 0.069 Uiso 1 1 calc R U . . .
H49B H 0.541232 0.218890 0.735010 0.069 Uiso 1 1 calc R U . . .
H49C H 0.506520 0.299891 0.681164 0.069 Uiso 1 1 calc R U . . .
C50 C 0.47767(15) 0.3962(4) 0.76615(15) 0.0491(9) Uani 1 1 d . . . . .
H50A H 0.477479 0.463315 0.739404 0.074 Uiso 1 1 calc R U . . .
H50B H 0.515845 0.389421 0.793993 0.074 Uiso 1 1 calc R U . . .
H50C H 0.450000 0.416391 0.784963 0.074 Uiso 1 1 calc R U . . .
C51 C 0.3506(2) 0.6988(5) 0.3170(2) 0.0764(14) Uani 1 1 d . . . . .
H51 H 0.381529 0.642240 0.321359 0.092 Uiso 1 1 calc R U . . .
C52 C 0.3607(2) 0.8194(6) 0.33785(19) 0.0746(14) Uani 1 1 d . . . . .
H52 H 0.398556 0.846916 0.357039 0.090 Uiso 1 1 calc R U . . .
C53 C 0.3157(2) 0.8992(5) 0.3307(2) 0.0744(13) Uani 1 1 d . . . . .
H53 H 0.322442 0.983078 0.344801 0.089 Uiso 1 1 calc R U . . .
C54 C 0.2615(2) 0.8603(5) 0.3037(2) 0.0739(13) Uani 1 1 d . . . . .
H54 H 0.230532 0.916811 0.299339 0.089 Uiso 1 1 calc R U . . .
C55 C 0.2513(2) 0.7408(5) 0.2830(2) 0.0733(13) Uani 1 1 d . . . . .
H55 H 0.213281 0.714216 0.263893 0.088 Uiso 1 1 calc R U . . .
C56 C 0.2951(3) 0.6596(5) 0.2894(2) 0.0790(15) Uani 1 1 d . . . . .
H56 H 0.287934 0.576018 0.274996 0.095 Uiso 1 1 calc R U . . .
C57 C 0.0925(5) 0.831(2) 0.2252(5) 0.215(5) Uani 0.580(6) 1 d G U P D 1
H57 H 0.115953 0.803160 0.204520 0.258 Uiso 0.580(6) 1 calc R U P D 1
C58 C 0.0595(7) 0.7442(13) 0.2423(6) 0.223(5) Uani 0.580(6) 1 d G U P D 1
H58 H 0.060416 0.657161 0.233276 0.267 Uiso 0.580(6) 1 calc R U P D 1
C59 C 0.0251(6) 0.7848(18) 0.2726(6) 0.218(5) Uani 0.580(6) 1 d G U P D 1
H59 H 0.002554 0.725515 0.284262 0.261 Uiso 0.580(6) 1 calc R U P D 1
C60 C 0.0237(5) 0.912(2) 0.2858(5) 0.217(5) Uani 0.580(6) 1 d G U P D 1
H60 H 0.000229 0.939869 0.306494 0.260 Uiso 0.580(6) 1 calc R U P D 1
C61 C 0.0567(7) 0.9988(13) 0.2687(6) 0.219(5) Uani 0.580(6) 1 d G U P D 1
H61 H 0.055767 1.085869 0.277739 0.263 Uiso 0.580(6) 1 calc R U P D 1
C62 C 0.0911(5) 0.9582(18) 0.2384(6) 0.212(5) Uani 0.580(6) 1 d G U P D 1
H62 H 0.113629 1.017517 0.226752 0.254 Uiso 0.580(6) 1 calc R U P D 1
C57' C 0.0346(8) 0.887(2) 0.2162(7) 0.219(5) Uani 0.420(6) 1 d G U P D 2
H57' H 0.047004 0.884511 0.184569 0.262 Uiso 0.420(6) 1 calc R U P D 2
C58' C -0.0234(7) 0.889(2) 0.2090(6) 0.214(5) Uani 0.420(6) 1 d G U P D 2
H58' H -0.050564 0.887818 0.172412 0.257 Uiso 0.420(6) 1 calc R U P D 2
C59' C -0.0416(6) 0.893(2) 0.2554(8) 0.222(5) Uani 0.420(6) 1 d G U P D 2
H59' H -0.081220 0.893974 0.250417 0.266 Uiso 0.420(6) 1 calc R U P D 2
C60' C -0.0019(9) 0.894(2) 0.3089(7) 0.220(5) Uani 0.420(6) 1 d G U P D 2
H60' H -0.014307 0.896825 0.340578 0.264 Uiso 0.420(6) 1 calc R U P D 2
C61' C 0.0561(7) 0.892(2) 0.3161(6) 0.217(5) Uani 0.420(6) 1 d G U P D 2
H61' H 0.083261 0.893518 0.352736 0.260 Uiso 0.420(6) 1 calc R U P D 2
C62' C 0.0743(6) 0.889(2) 0.2698(9) 0.221(5) Uani 0.420(6) 1 d G U P D 2
H62' H 0.113918 0.887361 0.274733 0.265 Uiso 0.420(6) 1 calc R U P D 2


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
Cu1 C34 1.896(3) . ?
Cu1 Cl1 2.1205(9) . ?
Al1 N4' 1.838(3) . ?
Al1 N4 1.838(3) . ?
Al1 N1 1.908(3) . ?
Al1 C33 1.994(3) . ?
Al1 C30 2.026(3) . ?
P1 N3 1.693(2) . ?
P1 N2 1.701(2) . ?
P1 C30 1.737(3) . ?
P1 C1 1.748(3) . ?
Si1 N2 1.735(2) . ?
Si1 N3 1.747(2) . ?
Si1 C9 1.851(3) . ?
Si1 C8 1.859(3) . ?
N1 C2 1.355(4) . ?
N1 C18' 1.465(7) . ?
N1 C18 1.487(4) . ?
N2 C10 1.488(3) . ?
N3 C14 1.474(3) . ?
N5 C34 1.308(3) . ?
N5 C48 1.502(3) . ?
N5 C45 1.504(4) . ?
C1 C2 1.398(4) . ?
C1 C6 1.540(4) . ?
C2 C3 1.532(4) . ?
C3 C4 1.529(5) . ?
C3 C7 1.542(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.531(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.530(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.547(5) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C13 1.519(4) . ?
C10 C12 1.525(4) . ?
C10 C11 1.526(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15' 1.489(8) . ?
C14 C17 1.504(7) . ?
C14 C15 1.525(6) . ?
C14 C16 1.533(7) . ?
C14 C16' 1.533(9) . ?
C14 C17' 1.540(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C19 C24 1.525(7) . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C27 1.507(8) . ?
C24 C25 1.525(9) . ?
C24 C26 1.544(10) . ?
C24 H24 1.0000 . ?
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 C29 1.533(10) . ?
C27 C28 1.536(10) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C18' C19' 1.3900 . ?
C18' C23' 1.3900 . ?
C19' C20' 1.3900 . ?
C19' C24' 1.518(13) . ?
C20' C21' 1.3900 . ?
C20' H20' 0.9500 . ?
C21' C22' 1.3900 . ?
C21' H21' 0.9500 . ?
C22' C23' 1.3900 . ?
C22' H22' 0.9500 . ?
C23' C27' 1.505(13) . ?
C24' C25' 1.512(15) . ?
C24' C26' 1.534(15) . ?
C24' H24' 1.0000 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27' C29' 1.504(15) . ?
C27' C28' 1.523(15) . ?
C27' H27' 1.0000 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30 C31 1.379(4) . ?
C31 C34 1.483(4) . ?
C31 C32 1.511(4) . ?
C32 C33 1.354(4) . ?
C32 C35 1.521(4) . ?
C33 C37 1.518(4) . ?
C35 C36 1.528(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.518(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N4 C39 1.454(8) . ?
N4 C42 1.493(7) . ?
C39 C40 1.526(11) . ?
C39 C41 1.565(10) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C44 1.519(11) . ?
C42 C43 1.542(10) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N4' C39' 1.476(12) . ?
N4' C42' 1.507(11) . ?
C39' C40' 1.527(14) . ?
C39' C41' 1.578(16) . ?
C39' H39' 1.0000 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C42' C43' 1.497(15) . ?
C42' C44' 1.513(14) . ?
C42' H42' 1.0000 . ?
C43' H43D 0.9800 . ?
C43' H43E 0.9800 . ?
C43' H43F 0.9800 . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?
C45 C46 1.520(5) . ?
C45 C47 1.522(5) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.506(5) . ?
C48 C50 1.524(5) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.371(7) . ?
C51 C56 1.387(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.364(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.359(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.360(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.354(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 C61 1.3900 . ?
C60 H60 0.9500 . ?
C61 C62 1.3900 . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C57' C58' 1.3900 . ?
C57' C62' 1.3900 . ?
C57' H57' 0.9500 . ?
C58' C59' 1.3900 . ?
C58' H58' 0.9500 . ?
C59' C60' 1.3900 . ?
C59' H59' 0.9500 . ?
C60' C61' 1.3900 . ?
C60' H60' 0.9500 . ?
C61' C62' 1.3900 . ?
C61' H61' 0.9500 . ?
C62' H62' 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
C34 Cu1 Cl1 169.42(8) . . ?
N4' Al1 N1 113.88(13) . . ?
N4 Al1 N1 113.88(13) . . ?
N4' Al1 C33 110.07(14) . . ?
N4 Al1 C33 110.07(14) . . ?
N1 Al1 C33 123.02(13) . . ?
N4' Al1 C30 115.74(13) . . ?
N4 Al1 C30 115.74(13) . . ?
N1 Al1 C30 103.15(11) . . ?
C33 Al1 C30 88.13(11) . . ?
N3 P1 N2 85.66(11) . . ?
N3 P1 C30 127.67(12) . . ?
N2 P1 C30 113.32(12) . . ?
N3 P1 C1 110.03(12) . . ?
N2 P1 C1 116.40(12) . . ?
C30 P1 C1 103.88(12) . . ?
N2 Si1 N3 83.00(11) . . ?
N2 Si1 C9 116.57(14) . . ?
N3 Si1 C9 116.16(14) . . ?
N2 Si1 C8 115.79(15) . . ?
N3 Si1 C8 114.97(14) . . ?
C9 Si1 C8 108.72(16) . . ?
C2 N1 C18' 119.2(10) . . ?
C2 N1 C18 116.4(4) . . ?
C2 N1 Al1 115.18(19) . . ?
C18' N1 Al1 124.6(9) . . ?
C18 N1 Al1 128.2(4) . . ?
C10 N2 P1 132.13(19) . . ?
C10 N2 Si1 130.80(19) . . ?
P1 N2 Si1 95.67(11) . . ?
C14 N3 P1 132.47(19) . . ?
C14 N3 Si1 131.63(19) . . ?
P1 N3 Si1 95.54(11) . . ?
C34 N5 C48 121.6(2) . . ?
C34 N5 C45 123.9(2) . . ?
C48 N5 C45 114.3(2) . . ?
C2 C1 C6 105.8(2) . . ?
C2 C1 P1 131.2(2) . . ?
C6 C1 P1 122.5(2) . . ?
N1 C2 C1 131.3(3) . . ?
N1 C2 C3 122.9(2) . . ?
C1 C2 C3 105.8(2) . . ?
C4 C3 C2 109.0(3) . . ?
C4 C3 C7 101.4(3) . . ?
C2 C3 C7 99.1(3) . . ?
C4 C3 H3 115.2 . . ?
C2 C3 H3 115.2 . . ?
C7 C3 H3 115.2 . . ?
C3 C4 C5 103.9(3) . . ?
C3 C4 H4A 111.0 . . ?
C5 C4 H4A 111.0 . . ?
C3 C4 H4B 111.0 . . ?
C5 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
C6 C5 C4 102.5(3) . . ?
C6 C5 H5A 111.3 . . ?
C4 C5 H5A 111.3 . . ?
C6 C5 H5B 111.3 . . ?
C4 C5 H5B 111.3 . . ?
H5A C5 H5B 109.2 . . ?
C5 C6 C1 110.9(3) . . ?
C5 C6 C7 99.9(3) . . ?
C1 C6 C7 99.7(2) . . ?
C5 C6 H6 114.8 . . ?
C1 C6 H6 114.8 . . ?
C7 C6 H6 114.8 . . ?
C3 C7 C6 92.7(3) . . ?
C3 C7 H7A 113.2 . . ?
C6 C7 H7A 113.2 . . ?
C3 C7 H7B 113.2 . . ?
C6 C7 H7B 113.2 . . ?
H7A C7 H7B 110.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C13 110.5(2) . . ?
N2 C10 C12 111.1(2) . . ?
C13 C10 C12 109.7(3) . . ?
N2 C10 C11 107.5(3) . . ?
C13 C10 C11 109.6(3) . . ?
C12 C10 C11 108.4(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15' 111.4(4) . . ?
N3 C14 C17 110.4(4) . . ?
N3 C14 C15 111.8(3) . . ?
C17 C14 C15 108.4(4) . . ?
N3 C14 C16 107.3(3) . . ?
C17 C14 C16 110.3(5) . . ?
C15 C14 C16 108.6(4) . . ?
N3 C14 C16' 109.8(4) . . ?
C15' C14 C16' 111.7(6) . . ?
N3 C14 C17' 106.8(4) . . ?
C15' C14 C17' 109.2(6) . . ?
C16' C14 C17' 107.7(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C15' H15D 109.5 . . ?
C14 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C14 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C14 C16' H16D 109.5 . . ?
C14 C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C14 C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C14 C17' H17D 109.5 . . ?
C14 C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C14 C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C19 C18 C23 120.0 . . ?
C19 C18 N1 119.5(4) . . ?
C23 C18 N1 120.5(4) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 C24 123.8(5) . . ?
C20 C19 C24 116.2(5) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 C27 113.9(4) . . ?
C18 C23 C27 126.1(4) . . ?
C25 C24 C19 112.9(8) . . ?
C25 C24 C26 109.9(8) . . ?
C19 C24 C26 108.3(8) . . ?
C25 C24 H24 108.5 . . ?
C19 C24 H24 108.5 . . ?
C26 C24 H24 108.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 110.8(7) . . ?
C23 C27 C28 111.6(7) . . ?
C29 C27 C28 105.9(7) . . ?
C23 C27 H27 109.5 . . ?
C29 C27 H27 109.5 . . ?
C28 C27 H27 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19' C18' C23' 120.0 . . ?
C19' C18' N1 115.8(10) . . ?
C23' C18' N1 123.5(10) . . ?
C20' C19' C18' 120.0 . . ?
C20' C19' C24' 116.1(11) . . ?
C18' C19' C24' 123.7(11) . . ?
C21' C20' C19' 120.0 . . ?
C21' C20' H20' 120.0 . . ?
C19' C20' H20' 120.0 . . ?
C20' C21' C22' 120.0 . . ?
C20' C21' H21' 120.0 . . ?
C22' C21' H21' 120.0 . . ?
C23' C22' C21' 120.0 . . ?
C23' C22' H22' 120.0 . . ?
C21' C22' H22' 120.0 . . ?
C22' C23' C18' 120.0 . . ?
C22' C23' C27' 118.4(10) . . ?
C18' C23' C27' 121.5(10) . . ?
C25' C24' C19' 114.4(16) . . ?
C25' C24' C26' 111.9(17) . . ?
C19' C24' C26' 113.8(17) . . ?
C25' C24' H24' 105.2 . . ?
C19' C24' H24' 105.2 . . ?
C26' C24' H24' 105.2 . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C24' C26' H26D 109.5 . . ?
C24' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C24' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C29' C27' C23' 115.9(15) . . ?
C29' C27' C28' 107.8(15) . . ?
C23' C27' C28' 118.5(15) . . ?
C29' C27' H27' 104.3 . . ?
C23' C27' H27' 104.3 . . ?
C28' C27' H27' 104.3 . . ?
C27' C28' H28D 109.5 . . ?
C27' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27' C29' H29D 109.5 . . ?
C27' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C31 C30 P1 133.2(2) . . ?
C31 C30 Al1 104.25(18) . . ?
P1 C30 Al1 121.41(14) . . ?
C30 C31 C34 126.6(2) . . ?
C30 C31 C32 117.6(2) . . ?
C34 C31 C32 115.8(2) . . ?
C33 C32 C31 118.1(2) . . ?
C33 C32 C35 123.2(3) . . ?
C31 C32 C35 118.6(2) . . ?
C32 C33 C37 120.3(3) . . ?
C32 C33 Al1 107.0(2) . . ?
C37 C33 Al1 132.2(2) . . ?
N5 C34 C31 118.5(2) . . ?
N5 C34 Cu1 122.9(2) . . ?
C31 C34 Cu1 117.76(18) . . ?
C32 C35 C36 112.8(3) . . ?
C32 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C32 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
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 . . ?
C38 C37 C33 115.4(3) . . ?
C38 C37 H37A 108.4 . . ?
C33 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C33 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
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 . . ?
C39 N4 C42 120.6(7) . . ?
C39 N4 Al1 119.1(6) . . ?
C42 N4 Al1 120.0(5) . . ?
N4 C39 C40 113.6(9) . . ?
N4 C39 C41 119.2(8) . . ?
C40 C39 C41 108.2(9) . . ?
N4 C39 H39 104.8 . . ?
C40 C39 H39 104.8 . . ?
C41 C39 H39 104.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 C44 117.9(8) . . ?
N4 C42 C43 110.0(6) . . ?
C44 C42 C43 110.6(7) . . ?
N4 C42 H42 105.8 . . ?
C44 C42 H42 105.8 . . ?
C43 C42 H42 105.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39' N4' C42' 114.3(12) . . ?
C39' N4' Al1 120.9(11) . . ?
C42' N4' Al1 122.0(9) . . ?
N4' C39' C40' 119.6(15) . . ?
N4' C39' C41' 113.7(14) . . ?
C40' C39' C41' 104.3(15) . . ?
N4' C39' H39' 106.1 . . ?
C40' C39' H39' 106.1 . . ?
C41' C39' H39' 106.1 . . ?
C39' C40' H40D 109.5 . . ?
C39' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C39' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C39' C41' H41D 109.5 . . ?
C39' C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
C39' C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
C43' C42' N4' 124.8(12) . . ?
C43' C42' C44' 115.3(12) . . ?
N4' C42' C44' 112.6(10) . . ?
C43' C42' H42' 99.0 . . ?
N4' C42' H42' 99.0 . . ?
C44' C42' H42' 99.0 . . ?
C42' C43' H43D 109.5 . . ?
C42' C43' H43E 109.5 . . ?
H43D C43' H43E 109.5 . . ?
C42' C43' H43F 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
C42' C44' H44D 109.5 . . ?
C42' C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C42' C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
N5 C45 C46 111.2(3) . . ?
N5 C45 C47 110.6(3) . . ?
C46 C45 C47 110.1(3) . . ?
N5 C45 H45 108.3 . . ?
C46 C45 H45 108.3 . . ?
C47 C45 H45 108.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N5 C48 C49 113.0(3) . . ?
N5 C48 C50 110.7(3) . . ?
C49 C48 C50 112.0(3) . . ?
N5 C48 H48 106.9 . . ?
C49 C48 H48 106.9 . . ?
C50 C48 H48 106.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 119.8(5) . . ?
C52 C51 H51 120.1 . . ?
C56 C51 H51 120.1 . . ?
C53 C52 C51 119.1(5) . . ?
C53 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C54 C53 C52 120.9(5) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 120.2(5) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C56 C55 C54 120.2(5) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C51 119.8(5) . . ?
C55 C56 H56 120.1 . . ?
C51 C56 H56 120.1 . . ?
C58 C57 C62 120.0 . . ?
C58 C57 H57 120.0 . . ?
C62 C57 H57 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C57 120.0 . . ?
C61 C62 H62 120.0 . . ?
C57 C62 H62 120.0 . . ?
C58' C57' C62' 120.0 . . ?
C58' C57' H57' 120.0 . . ?
C62' C57' H57' 120.0 . . ?
C59' C58' C57' 120.0 . . ?
C59' C58' H58' 120.0 . . ?
C57' C58' H58' 120.0 . . ?
C58' C59' C60' 120.0 . . ?
C58' C59' H59' 120.0 . . ?
C60' C59' H59' 120.0 . . ?
C59' C60' C61' 120.0 . . ?
C59' C60' H60' 120.0 . . ?
C61' C60' H60' 120.0 . . ?
C62' C61' C60' 120.0 . . ?
C62' C61' H61' 120.0 . . ?
C60' C61' H61' 120.0 . . ?
C61' C62' C57' 120.0 . . ?
C61' C62' H62' 120.0 . . ?
C57' C62' H62' 120.0 . . ?

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
N3 P1 N2 C10 169.9(3) . . . . ?
C30 P1 N2 C10 -60.7(3) . . . . ?
C1 P1 N2 C10 59.7(3) . . . . ?
N3 P1 N2 Si1 2.65(12) . . . . ?
C30 P1 N2 Si1 132.05(12) . . . . ?
C1 P1 N2 Si1 -107.58(14) . . . . ?
N3 Si1 N2 C10 -170.1(3) . . . . ?
C9 Si1 N2 C10 74.1(3) . . . . ?
C8 Si1 N2 C10 -55.7(3) . . . . ?
N3 Si1 N2 P1 -2.58(11) . . . . ?
C9 Si1 N2 P1 -118.38(16) . . . . ?
C8 Si1 N2 P1 111.81(15) . . . . ?
N2 P1 N3 C14 170.9(3) . . . . ?
C30 P1 N3 C14 54.6(3) . . . . ?
C1 P1 N3 C14 -72.6(3) . . . . ?
N2 P1 N3 Si1 -2.64(12) . . . . ?
C30 P1 N3 Si1 -118.93(14) . . . . ?
C1 P1 N3 Si1 113.91(13) . . . . ?
N2 Si1 N3 C14 -171.0(3) . . . . ?
C9 Si1 N3 C14 -54.8(3) . . . . ?
C8 Si1 N3 C14 73.8(3) . . . . ?
N2 Si1 N3 P1 2.60(11) . . . . ?
C9 Si1 N3 P1 118.82(15) . . . . ?
C8 Si1 N3 P1 -112.63(16) . . . . ?
N3 P1 C1 C2 164.3(3) . . . . ?
N2 P1 C1 C2 -100.5(3) . . . . ?
C30 P1 C1 C2 24.8(3) . . . . ?
N3 P1 C1 C6 -25.3(3) . . . . ?
N2 P1 C1 C6 69.9(3) . . . . ?
C30 P1 C1 C6 -164.8(2) . . . . ?
C18' N1 C2 C1 166.9(9) . . . . ?
C18 N1 C2 C1 160.2(4) . . . . ?
Al1 N1 C2 C1 -24.3(4) . . . . ?
C18' N1 C2 C3 -16.1(9) . . . . ?
C18 N1 C2 C3 -22.7(5) . . . . ?
Al1 N1 C2 C3 152.7(2) . . . . ?
C6 C1 C2 N1 174.6(3) . . . . ?
P1 C1 C2 N1 -13.8(5) . . . . ?
C6 C1 C2 C3 -2.9(3) . . . . ?
P1 C1 C2 C3 168.8(2) . . . . ?
N1 C2 C3 C4 115.3(3) . . . . ?
C1 C2 C3 C4 -67.0(3) . . . . ?
N1 C2 C3 C7 -139.3(3) . . . . ?
C1 C2 C3 C7 38.4(3) . . . . ?
C2 C3 C4 C5 71.5(4) . . . . ?
C7 C3 C4 C5 -32.3(3) . . . . ?
C3 C4 C5 C6 -5.4(4) . . . . ?
C4 C5 C6 C1 -63.3(3) . . . . ?
C4 C5 C6 C7 41.1(3) . . . . ?
C2 C1 C6 C5 71.0(3) . . . . ?
P1 C1 C6 C5 -101.5(3) . . . . ?
C2 C1 C6 C7 -33.6(3) . . . . ?
P1 C1 C6 C7 153.9(2) . . . . ?
C4 C3 C7 C6 55.7(3) . . . . ?
C2 C3 C7 C6 -55.9(3) . . . . ?
C5 C6 C7 C3 -59.2(3) . . . . ?
C1 C6 C7 C3 54.2(3) . . . . ?
P1 N2 C10 C13 49.4(4) . . . . ?
Si1 N2 C10 C13 -147.4(2) . . . . ?
P1 N2 C10 C12 -72.5(3) . . . . ?
Si1 N2 C10 C12 90.6(3) . . . . ?
P1 N2 C10 C11 169.0(2) . . . . ?
Si1 N2 C10 C11 -27.8(4) . . . . ?
P1 N3 C14 C15' 9.6(7) . . . . ?
Si1 N3 C14 C15' -179.0(6) . . . . ?
P1 N3 C14 C17 164.5(5) . . . . ?
Si1 N3 C14 C17 -24.1(5) . . . . ?
P1 N3 C14 C15 43.7(5) . . . . ?
Si1 N3 C14 C15 -145.0(4) . . . . ?
P1 N3 C14 C16 -75.3(5) . . . . ?
Si1 N3 C14 C16 96.1(5) . . . . ?
P1 N3 C14 C16' -114.8(6) . . . . ?
Si1 N3 C14 C16' 56.6(6) . . . . ?
P1 N3 C14 C17' 128.7(6) . . . . ?
Si1 N3 C14 C17' -59.9(7) . . . . ?
C2 N1 C18 C19 -85.3(5) . . . . ?
Al1 N1 C18 C19 100.0(5) . . . . ?
C2 N1 C18 C23 93.5(5) . . . . ?
Al1 N1 C18 C23 -81.2(6) . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
N1 C18 C19 C20 178.8(7) . . . . ?
C23 C18 C19 C24 -179.7(7) . . . . ?
N1 C18 C19 C24 -0.9(8) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C24 C19 C20 C21 179.7(6) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C21 C22 C23 C27 -179.0(6) . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
N1 C18 C23 C22 -178.8(7) . . . . ?
C19 C18 C23 C27 178.8(7) . . . . ?
N1 C18 C23 C27 0.1(7) . . . . ?
C18 C19 C24 C25 133.6(8) . . . . ?
C20 C19 C24 C25 -46.2(10) . . . . ?
C18 C19 C24 C26 -104.5(8) . . . . ?
C20 C19 C24 C26 75.8(9) . . . . ?
C22 C23 C27 C29 -53.7(8) . . . . ?
C18 C23 C27 C29 127.4(7) . . . . ?
C22 C23 C27 C28 64.1(8) . . . . ?
C18 C23 C27 C28 -114.8(7) . . . . ?
C2 N1 C18' C19' -93.9(10) . . . . ?
Al1 N1 C18' C19' 98.4(10) . . . . ?
C2 N1 C18' C23' 95.9(11) . . . . ?
Al1 N1 C18' C23' -71.8(14) . . . . ?
C23' C18' C19' C20' 0.0 . . . . ?
N1 C18' C19' C20' -170.6(17) . . . . ?
C23' C18' C19' C24' 174.9(16) . . . . ?
N1 C18' C19' C24' 4.3(17) . . . . ?
C18' C19' C20' C21' 0.0 . . . . ?
C24' C19' C20' C21' -175.3(15) . . . . ?
C19' C20' C21' C22' 0.0 . . . . ?
C20' C21' C22' C23' 0.0 . . . . ?
C21' C22' C23' C18' 0.0 . . . . ?
C21' C22' C23' C27' 176.2(14) . . . . ?
C19' C18' C23' C22' 0.0 . . . . ?
N1 C18' C23' C22' 169.8(18) . . . . ?
C19' C18' C23' C27' -176.1(15) . . . . ?
N1 C18' C23' C27' -6.3(16) . . . . ?
C20' C19' C24' C25' -53(2) . . . . ?
C18' C19' C24' C25' 132.2(18) . . . . ?
C20' C19' C24' C26' 78(2) . . . . ?
C18' C19' C24' C26' -97(2) . . . . ?
C22' C23' C27' C29' -38(2) . . . . ?
C18' C23' C27' C29' 138.3(16) . . . . ?
C22' C23' C27' C28' 92.6(19) . . . . ?
C18' C23' C27' C28' -91.3(18) . . . . ?
N3 P1 C30 C31 65.4(3) . . . . ?
N2 P1 C30 C31 -37.8(3) . . . . ?
C1 P1 C30 C31 -165.1(3) . . . . ?
N3 P1 C30 Al1 -128.92(15) . . . . ?
N2 P1 C30 Al1 127.86(15) . . . . ?
C1 P1 C30 Al1 0.61(19) . . . . ?
P1 C30 C31 C34 -30.5(4) . . . . ?
Al1 C30 C31 C34 162.0(2) . . . . ?
P1 C30 C31 C32 146.2(2) . . . . ?
Al1 C30 C31 C32 -21.2(3) . . . . ?
C30 C31 C32 C33 10.6(4) . . . . ?
C34 C31 C32 C33 -172.3(3) . . . . ?
C30 C31 C32 C35 -166.1(3) . . . . ?
C34 C31 C32 C35 11.0(4) . . . . ?
C31 C32 C33 C37 179.8(3) . . . . ?
C35 C32 C33 C37 -3.7(5) . . . . ?
C31 C32 C33 Al1 7.2(3) . . . . ?
C35 C32 C33 Al1 -176.3(2) . . . . ?
C48 N5 C34 C31 -172.4(2) . . . . ?
C45 N5 C34 C31 2.2(4) . . . . ?
C48 N5 C34 Cu1 -3.4(4) . . . . ?
C45 N5 C34 Cu1 171.3(2) . . . . ?
C30 C31 C34 N5 -99.8(3) . . . . ?
C32 C31 C34 N5 83.4(3) . . . . ?
C30 C31 C34 Cu1 90.6(3) . . . . ?
C32 C31 C34 Cu1 -86.2(3) . . . . ?
Cl1 Cu1 C34 N5 -53.0(6) . . . . ?
Cl1 Cu1 C34 C31 116.1(5) . . . . ?
C33 C32 C35 C36 -84.8(4) . . . . ?
C31 C32 C35 C36 91.7(3) . . . . ?
C32 C33 C37 C38 168.0(4) . . . . ?
Al1 C33 C37 C38 -21.6(6) . . . . ?
N1 Al1 N4 C39 66.1(6) . . . . ?
C33 Al1 N4 C39 -151.1(6) . . . . ?
C30 Al1 N4 C39 -53.2(6) . . . . ?
N1 Al1 N4 C42 -119.8(4) . . . . ?
C33 Al1 N4 C42 22.9(4) . . . . ?
C30 Al1 N4 C42 120.9(4) . . . . ?
C42 N4 C39 C40 -61.5(11) . . . . ?
Al1 N4 C39 C40 112.5(10) . . . . ?
C42 N4 C39 C41 67.9(13) . . . . ?
Al1 N4 C39 C41 -118.1(10) . . . . ?
C39 N4 C42 C44 -37.0(11) . . . . ?
Al1 N4 C42 C44 149.0(8) . . . . ?
C39 N4 C42 C43 91.1(10) . . . . ?
Al1 N4 C42 C43 -82.9(8) . . . . ?
N1 Al1 N4' C39' 61.8(9) . . . . ?
C33 Al1 N4' C39' -155.4(9) . . . . ?
C30 Al1 N4' C39' -57.5(9) . . . . ?
N1 Al1 N4' C42' -138.4(6) . . . . ?
C33 Al1 N4' C42' 4.4(7) . . . . ?
C30 Al1 N4' C42' 102.3(6) . . . . ?
C42' N4' C39' C40' -70(2) . . . . ?
Al1 N4' C39' C40' 91(2) . . . . ?
C42' N4' C39' C41' 54.1(19) . . . . ?
Al1 N4' C39' C41' -144.6(14) . . . . ?
C39' N4' C42' C43' 46(2) . . . . ?
Al1 N4' C42' C43' -115.0(17) . . . . ?
C39' N4' C42' C44' -102.8(17) . . . . ?
Al1 N4' C42' C44' 96.2(15) . . . . ?
C34 N5 C45 C46 128.9(3) . . . . ?
C48 N5 C45 C46 -56.1(4) . . . . ?
C34 N5 C45 C47 -108.5(3) . . . . ?
C48 N5 C45 C47 66.5(3) . . . . ?
C34 N5 C48 C49 -57.7(4) . . . . ?
C45 N5 C48 C49 127.2(3) . . . . ?
C34 N5 C48 C50 68.8(4) . . . . ?
C45 N5 C48 C50 -106.3(3) . . . . ?
C56 C51 C52 C53 -0.4(8) . . . . ?
C51 C52 C53 C54 0.5(8) . . . . ?
C52 C53 C54 C55 -0.5(8) . . . . ?
C53 C54 C55 C56 0.4(8) . . . . ?
C54 C55 C56 C51 -0.3(8) . . . . ?
C52 C51 C56 C55 0.3(8) . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C57 0.0 . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
C62' C57' C58' C59' 0.0 . . . . ?
C57' C58' C59' C60' 0.0 . . . . ?
C58' C59' C60' C61' 0.0 . . . . ?
C59' C60' C61' C62' 0.0 . . . . ?
C60' C61' C62' C57' 0.0 . . . . ?
C58' C57' C62' C61' 0.0 . . . . ?

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2441058'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2025-04-04 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H79 Al N5 P Si'
_chemical_formula_weight         788.18

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

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

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

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

_cell_length_a                   13.8960(14)
_cell_length_b                   17.3957(16)
_cell_length_c                   19.5978(17)
_cell_angle_alpha                90
_cell_angle_beta                 104.351(3)
_cell_angle_gamma                90
_cell_volume                     4589.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      24.18

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.142
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6625
_exptl_absorpt_correction_T_max  0.7299
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75496
_diffrn_reflns_av_unetI/netI     0.1574
_diffrn_reflns_av_R_equivalents  0.2477
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.588
_diffrn_reflns_theta_max         24.230
_diffrn_reflns_theta_full        24.230
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             7286
_reflns_number_gt                3250
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0933P)²+16.4494P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7286
_refine_ls_number_parameters     541
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.2300
_refine_ls_R_factor_gt           0.1028
_refine_ls_wR_factor_ref         0.2851
_refine_ls_wR_factor_gt          0.2089
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.80381(17) 0.28024(13) 0.60009(11) 0.0420(6) Uani 1 1 d . . . . .
P1 P 0.58379(13) 0.23127(11) 0.62457(9) 0.0329(5) Uani 1 1 d . . . . .
Si1 Si 0.44497(16) 0.23056(15) 0.68721(12) 0.0494(6) Uani 1 1 d . . . . .
N1 N 0.8028(4) 0.1737(3) 0.5891(3) 0.0283(13) Uani 1 1 d . . . . .
N3 N 0.4583(4) 0.2306(3) 0.6021(3) 0.0382(15) Uani 1 1 d . . . . .
N4 N 0.7958(5) 0.3780(4) 0.4804(3) 0.057(2) Uani 1 1 d . . . . .
N5 N 0.9254(5) 0.3259(3) 0.6251(3) 0.0487(17) Uani 1 1 d . . . . .
C1 C 0.6319(5) 0.1470(4) 0.5985(4) 0.0341(18) Uani 1 1 d . . . . .
C2 C 0.7223(5) 0.1295(4) 0.5865(3) 0.0302(17) Uani 1 1 d . . . . .
C3 C 0.7212(5) 0.0432(4) 0.5753(4) 0.0389(18) Uani 1 1 d . . . . .
H3 H 0.771280 0.023343 0.550708 0.047 Uiso 1 1 calc R U . . .
C4 C 0.7243(6) 0.0058(5) 0.6473(4) 0.052(2) Uani 1 1 d . . . . .
H4A H 0.737509 -0.050036 0.646312 0.063 Uiso 1 1 calc R U . . .
H4B H 0.775910 0.029912 0.685244 0.063 Uiso 1 1 calc R U . . .
C5 C 0.6193(6) 0.0213(5) 0.6576(4) 0.051(2) Uani 1 1 d . . . . .
H5A H 0.581694 -0.027096 0.657304 0.062 Uiso 1 1 calc R U . . .
H5B H 0.622402 0.049212 0.702141 0.062 Uiso 1 1 calc R U . . .
C6 C 0.5738(5) 0.0710(4) 0.5934(4) 0.0408(19) Uani 1 1 d . . . . .
H6 H 0.499966 0.076615 0.582475 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6135(5) 0.0306(4) 0.5368(4) 0.0414(19) Uani 1 1 d . . . . .
H7A H 0.595066 -0.024466 0.531470 0.050 Uiso 1 1 calc R U . . .
H7B H 0.594831 0.056894 0.490587 0.050 Uiso 1 1 calc R U . . .
C8 C 0.3832(7) 0.1458(6) 0.7137(5) 0.083(3) Uani 1 1 d . . . . .
H8A H 0.312620 0.146253 0.689084 0.125 Uiso 1 1 calc R U . . .
H8B H 0.389976 0.147179 0.764678 0.125 Uiso 1 1 calc R U . . .
H8C H 0.414201 0.098867 0.701465 0.125 Uiso 1 1 calc R U . . .
C9 C 0.3889(7) 0.3187(6) 0.7138(5) 0.085(3) Uani 1 1 d . . . . .
H9A H 0.420649 0.364060 0.699335 0.128 Uiso 1 1 calc R U . . .
H9B H 0.398680 0.319107 0.765104 0.128 Uiso 1 1 calc R U . . .
H9C H 0.317603 0.319573 0.691138 0.128 Uiso 1 1 calc R U . . .
N2 N 0.5736(4) 0.2292(4) 0.7086(3) 0.0428(14) Uani 1 1 d D U . . .
C10 C 0.6405(15) 0.2200(10) 0.7815(8) 0.054(3) Uani 0.55(2) 1 d D U P A 1
C11 C 0.6255(15) 0.2870(9) 0.8270(7) 0.061(4) Uani 0.55(2) 1 d D U P A 1
H11A H 0.619666 0.334643 0.799663 0.091 Uiso 0.55(2) 1 calc R U P A 1
H11B H 0.682440 0.290704 0.868033 0.091 Uiso 0.55(2) 1 calc R U P A 1
H11C H 0.564718 0.278943 0.842911 0.091 Uiso 0.55(2) 1 calc R U P A 1
C12 C 0.6202(19) 0.1436(12) 0.8143(12) 0.060(5) Uani 0.55(2) 1 d D U P A 1
H12A H 0.570718 0.151629 0.841603 0.090 Uiso 0.55(2) 1 calc R U P A 1
H12B H 0.681951 0.124400 0.845480 0.090 Uiso 0.55(2) 1 calc R U P A 1
H12C H 0.595009 0.105990 0.776962 0.090 Uiso 0.55(2) 1 calc R U P A 1
C13 C 0.7487(14) 0.2194(14) 0.7735(11) 0.062(4) Uani 0.55(2) 1 d D U P A 1
H13A H 0.758642 0.174273 0.746065 0.094 Uiso 0.55(2) 1 calc R U P A 1
H13B H 0.794857 0.217258 0.820205 0.094 Uiso 0.55(2) 1 calc R U P A 1
H13C H 0.760898 0.266202 0.749148 0.094 Uiso 0.55(2) 1 calc R U P A 1
C10' C 0.6567(17) 0.2215(11) 0.7744(9) 0.052(3) Uani 0.45(2) 1 d D U P A 2
C11' C 0.6797(19) 0.2996(11) 0.8080(12) 0.070(5) Uani 0.45(2) 1 d D U P A 2
H11D H 0.735556 0.322503 0.792962 0.105 Uiso 0.45(2) 1 calc R U P A 2
H11E H 0.697236 0.294210 0.859333 0.105 Uiso 0.45(2) 1 calc R U P A 2
H11F H 0.621261 0.332838 0.793361 0.105 Uiso 0.45(2) 1 calc R U P A 2
C12' C 0.7497(16) 0.1848(15) 0.7609(13) 0.057(4) Uani 0.45(2) 1 d D U P A 2
H12D H 0.731742 0.137134 0.734149 0.085 Uiso 0.45(2) 1 calc R U P A 2
H12E H 0.796640 0.173328 0.805959 0.085 Uiso 0.45(2) 1 calc R U P A 2
H12F H 0.780519 0.220434 0.733864 0.085 Uiso 0.45(2) 1 calc R U P A 2
C13' C 0.613(2) 0.1695(16) 0.8240(15) 0.061(5) Uani 0.45(2) 1 d D U P A 2
H13D H 0.565308 0.199274 0.842839 0.092 Uiso 0.45(2) 1 calc R U P A 2
H13E H 0.666682 0.151300 0.863006 0.092 Uiso 0.45(2) 1 calc R U P A 2
H13F H 0.578985 0.125405 0.797486 0.092 Uiso 0.45(2) 1 calc R U P A 2
C14 C 0.3854(5) 0.2277(5) 0.5342(4) 0.046(2) Uani 1 1 d . . . . .
C15 C 0.4367(6) 0.2096(5) 0.4743(4) 0.064(3) Uani 1 1 d . . . . .
H15A H 0.488546 0.247894 0.474598 0.097 Uiso 1 1 calc R U . . .
H15B H 0.387362 0.211292 0.428859 0.097 Uiso 1 1 calc R U . . .
H15C H 0.466520 0.158309 0.481495 0.097 Uiso 1 1 calc R U . . .
C16 C 0.3293(6) 0.3046(5) 0.5193(5) 0.067(3) Uani 1 1 d . . . . .
H16A H 0.299524 0.316853 0.558438 0.101 Uiso 1 1 calc R U . . .
H16B H 0.276876 0.300491 0.475621 0.101 Uiso 1 1 calc R U . . .
H16C H 0.375726 0.345462 0.514531 0.101 Uiso 1 1 calc R U . . .
C17 C 0.3083(6) 0.1661(5) 0.5367(4) 0.067(3) Uani 1 1 d . . . . .
H17A H 0.341967 0.117443 0.552670 0.101 Uiso 1 1 calc R U . . .
H17B H 0.264274 0.159306 0.489629 0.101 Uiso 1 1 calc R U . . .
H17C H 0.269074 0.181959 0.569548 0.101 Uiso 1 1 calc R U . . .
C18 C 0.8797(5) 0.1409(4) 0.5578(4) 0.0340(18) Uani 1 1 d . . . . .
C19 C 0.9709(5) 0.1188(4) 0.6019(4) 0.0369(18) Uani 1 1 d . . . . .
C20 C 1.0471(6) 0.0982(4) 0.5700(5) 0.052(2) Uani 1 1 d . . . . .
H20 H 1.110422 0.084453 0.598699 0.062 Uiso 1 1 calc R U . . .
C21 C 1.0319(6) 0.0976(5) 0.4989(5) 0.057(2) Uani 1 1 d . . . . .
H21 H 1.085304 0.084781 0.478704 0.069 Uiso 1 1 calc R U . . .
C22 C 0.9415(6) 0.1152(4) 0.4558(4) 0.048(2) Uani 1 1 d . . . . .
H22 H 0.932452 0.113387 0.406180 0.058 Uiso 1 1 calc R U . . .
C23 C 0.8620(5) 0.1357(4) 0.4840(4) 0.0389(19) Uani 1 1 d . . . . .
C24 C 0.9882(5) 0.1110(4) 0.6811(4) 0.043(2) Uani 1 1 d . . . . .
H24 H 0.929452 0.133495 0.694775 0.051 Uiso 1 1 calc R U . . .
C25 C 0.9952(6) 0.0260(5) 0.7021(5) 0.067(3) Uani 1 1 d . . . . .
H25A H 0.937915 -0.001737 0.673525 0.101 Uiso 1 1 calc R U . . .
H25B H 0.995669 0.021348 0.752045 0.101 Uiso 1 1 calc R U . . .
H25C H 1.056550 0.004103 0.694299 0.101 Uiso 1 1 calc R U . . .
C26 C 1.0810(6) 0.1533(5) 0.7225(4) 0.059(2) Uani 1 1 d . . . . .
H26A H 1.082694 0.152579 0.772741 0.089 Uiso 1 1 calc R U . . .
H26B H 1.079438 0.206591 0.706103 0.089 Uiso 1 1 calc R U . . .
H26C H 1.140441 0.127658 0.715029 0.089 Uiso 1 1 calc R U . . .
C27 C 0.7608(6) 0.1461(4) 0.4331(4) 0.043(2) Uani 1 1 d . . . . .
H27 H 0.712378 0.158805 0.461659 0.052 Uiso 1 1 calc R U . . .
C28 C 0.7275(6) 0.0701(5) 0.3950(4) 0.058(2) Uani 1 1 d . . . . .
H28A H 0.658031 0.074419 0.368276 0.087 Uiso 1 1 calc R U . . .
H28B H 0.733777 0.028614 0.429627 0.087 Uiso 1 1 calc R U . . .
H28C H 0.769307 0.058771 0.362687 0.087 Uiso 1 1 calc R U . . .
C29 C 0.7564(6) 0.2105(5) 0.3802(4) 0.056(2) Uani 1 1 d . . . . .
H29A H 0.770688 0.259587 0.405178 0.085 Uiso 1 1 calc R U . . .
H29B H 0.689950 0.212323 0.348186 0.085 Uiso 1 1 calc R U . . .
H29C H 0.805775 0.201124 0.353084 0.085 Uiso 1 1 calc R U . . .
C30 C 0.7440(6) 0.3378(5) 0.5217(4) 0.050(2) Uani 1 1 d . . . . .
C31 C 0.8998(7) 0.3564(5) 0.4975(4) 0.056(2) Uani 1 1 d . . . . .
C32 C 0.9587(7) 0.3363(4) 0.5590(5) 0.056(2) Uani 1 1 d . . . . .
C33 C 0.9465(8) 0.3545(6) 0.4334(5) 0.087(4) Uani 1 1 d . . . . .
H33A H 0.987661 0.400380 0.433972 0.131 Uiso 1 1 calc R U . . .
H33B H 0.893591 0.353588 0.389738 0.131 Uiso 1 1 calc R U . . .
H33C H 0.987731 0.308410 0.435916 0.131 Uiso 1 1 calc R U . . .
C34 C 1.0657(7) 0.3119(5) 0.5701(5) 0.079(3) Uani 1 1 d . . . . .
H34A H 1.073152 0.258619 0.586701 0.118 Uiso 1 1 calc R U . . .
H34B H 1.108083 0.345440 0.605224 0.118 Uiso 1 1 calc R U . . .
H34C H 1.085227 0.315918 0.525478 0.118 Uiso 1 1 calc R U . . .
C35 C 0.7687(7) 0.4559(5) 0.4573(5) 0.068(3) Uani 1 1 d . . . . .
H35 H 0.702175 0.465714 0.466598 0.082 Uiso 1 1 calc R U . . .
C36 C 0.8405(7) 0.5107(6) 0.5041(5) 0.079(3) Uani 1 1 d . . . . .
H36A H 0.848549 0.496243 0.553493 0.119 Uiso 1 1 calc R U . . .
H36B H 0.814338 0.563229 0.496682 0.119 Uiso 1 1 calc R U . . .
H36C H 0.904938 0.508234 0.492309 0.119 Uiso 1 1 calc R U . . .
C37 C 0.7573(8) 0.4703(7) 0.3802(5) 0.108(4) Uani 1 1 d . . . . .
H37A H 0.823086 0.474181 0.370594 0.162 Uiso 1 1 calc R U . . .
H37B H 0.720855 0.518404 0.366610 0.162 Uiso 1 1 calc R U . . .
H37C H 0.720503 0.427699 0.352916 0.162 Uiso 1 1 calc R U . . .
C38 C 0.9919(6) 0.3518(4) 0.6905(4) 0.050(2) Uani 1 1 d . . . . .
H38 H 1.057709 0.326132 0.695825 0.060 Uiso 1 1 calc R U . . .
C39 C 1.0069(6) 0.4383(4) 0.6903(4) 0.057(2) Uani 1 1 d . . . . .
H39A H 1.029351 0.452982 0.648541 0.086 Uiso 1 1 calc R U . . .
H39B H 1.056993 0.453397 0.732819 0.086 Uiso 1 1 calc R U . . .
H39C H 0.943989 0.464184 0.689493 0.086 Uiso 1 1 calc R U . . .
C40 C 0.9503(6) 0.3289(5) 0.7522(4) 0.052(2) Uani 1 1 d . . . . .
H40A H 0.886147 0.354262 0.748025 0.078 Uiso 1 1 calc R U . . .
H40B H 0.996657 0.344712 0.796317 0.078 Uiso 1 1 calc R U . . .
H40C H 0.941407 0.273046 0.752241 0.078 Uiso 1 1 calc R U . . .
C41 C 0.6584(6) 0.3126(4) 0.6090(4) 0.055(2) Uani 1 1 d . . . . .
C42 C 0.6493(6) 0.3434(4) 0.5343(4) 0.051(2) Uani 1 1 d . . . . .
C43 C 0.6407(7) 0.3806(5) 0.6538(5) 0.068(3) Uani 1 1 d . . . . .
H43A H 0.570913 0.397495 0.636022 0.081 Uiso 1 1 calc R U . . .
H43B H 0.648445 0.362267 0.702643 0.081 Uiso 1 1 calc R U . . .
C44 C 0.7073(7) 0.4501(5) 0.6559(5) 0.072(3) Uani 1 1 d . . . . .
H44A H 0.775867 0.436252 0.679321 0.109 Uiso 1 1 calc R U . . .
H44B H 0.684967 0.491702 0.681959 0.109 Uiso 1 1 calc R U . . .
H44C H 0.704024 0.467162 0.607705 0.109 Uiso 1 1 calc R U . . .
C45 C 0.5628(6) 0.3917(6) 0.4982(5) 0.076(3) Uani 1 1 d . . . . .
H45A H 0.505746 0.377980 0.517600 0.091 Uiso 1 1 calc R U . . .
H45B H 0.579489 0.446090 0.510731 0.091 Uiso 1 1 calc R U . . .
C46 C 0.5299(7) 0.3866(7) 0.4206(6) 0.104(4) Uani 1 1 d . . . . .
H46A H 0.587393 0.391907 0.400423 0.156 Uiso 1 1 calc R U . . .
H46B H 0.482142 0.427730 0.402656 0.156 Uiso 1 1 calc R U . . .
H46C H 0.498197 0.336598 0.407190 0.156 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N5 1.821(7) . ?
Al1 C30 1.849(8) . ?
Al1 N1 1.865(6) . ?
Al1 C41 2.145(8) . ?
P1 N2 1.688(6) . ?
P1 N3 1.689(6) . ?
P1 C1 1.739(7) . ?
P1 C41 1.824(8) . ?
Si1 N3 1.723(6) . ?
Si1 N2 1.732(6) . ?
Si1 C8 1.845(9) . ?
Si1 C9 1.853(9) . ?
N1 C2 1.349(8) . ?
N1 C18 1.472(8) . ?
N3 C14 1.461(9) . ?
N4 C30 1.398(9) . ?
N4 C31 1.449(11) . ?
N4 C35 1.450(11) . ?
N5 C38 1.452(9) . ?
N5 C32 1.491(10) . ?
C1 C2 1.368(9) . ?
C1 C6 1.539(9) . ?
C2 C3 1.517(9) . ?
C3 C7 1.516(9) . ?
C3 C4 1.545(10) . ?
C3 H3 1.0000 . ?
C4 C5 1.545(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.529(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.529(10) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N2 C10 1.507(13) . ?
N2 C10' 1.508(14) . ?
C10 C11 1.514(16) . ?
C10 C12 1.53(3) . ?
C10 C13 1.55(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C10' C11' 1.509(18) . ?
C10' C12' 1.52(3) . ?
C10' C13' 1.56(3) . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14 C17 1.525(10) . ?
C14 C16 1.540(11) . ?
C14 C15 1.548(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.400(9) . ?
C18 C23 1.408(9) . ?
C19 C20 1.402(10) . ?
C19 C24 1.516(10) . ?
C20 C21 1.358(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.362(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(9) . ?
C22 H22 0.9500 . ?
C23 C27 1.520(10) . ?
C24 C26 1.531(10) . ?
C24 C25 1.531(10) . ?
C24 H24 1.0000 . ?
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 C29 1.518(10) . ?
C27 C28 1.532(10) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C42 1.400(10) . ?
C31 C32 1.326(11) . ?
C31 C33 1.550(10) . ?
C32 C34 1.509(12) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.502(12) . ?
C35 C36 1.513(12) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.517(10) . ?
C38 C39 1.519(10) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.530(11) . ?
C41 C42 1.534(10) . ?
C42 C45 1.495(11) . ?
C43 C44 1.516(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.478(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
N5 Al1 C30 100.6(3) . . ?
N5 Al1 N1 116.4(3) . . ?
C30 Al1 N1 116.9(3) . . ?
N5 Al1 C41 133.9(3) . . ?
C30 Al1 C41 71.7(3) . . ?
N1 Al1 C41 106.9(3) . . ?
N2 P1 N3 85.6(3) . . ?
N2 P1 C1 113.5(3) . . ?
N3 P1 C1 111.4(3) . . ?
N2 P1 C41 111.7(3) . . ?
N3 P1 C41 123.7(4) . . ?
C1 P1 C41 109.2(3) . . ?
N3 Si1 N2 83.2(3) . . ?
N3 Si1 C8 116.2(4) . . ?
N2 Si1 C8 116.4(4) . . ?
N3 Si1 C9 115.2(4) . . ?
N2 Si1 C9 115.1(4) . . ?
C8 Si1 C9 108.9(5) . . ?
C2 N1 C18 116.4(5) . . ?
C2 N1 Al1 123.6(4) . . ?
C18 N1 Al1 116.6(4) . . ?
C14 N3 P1 132.5(5) . . ?
C14 N3 Si1 131.7(5) . . ?
P1 N3 Si1 95.7(3) . . ?
C30 N4 C31 111.4(7) . . ?
C30 N4 C35 121.1(7) . . ?
C31 N4 C35 118.8(7) . . ?
C38 N5 C32 117.6(6) . . ?
C38 N5 Al1 135.9(5) . . ?
C32 N5 Al1 106.6(5) . . ?
C2 C1 C6 106.6(6) . . ?
C2 C1 P1 132.4(5) . . ?
C6 C1 P1 120.6(5) . . ?
N1 C2 C1 130.9(6) . . ?
N1 C2 C3 123.2(6) . . ?
C1 C2 C3 105.6(6) . . ?
C7 C3 C2 100.9(5) . . ?
C7 C3 C4 101.1(6) . . ?
C2 C3 C4 106.7(6) . . ?
C7 C3 H3 115.4 . . ?
C2 C3 H3 115.4 . . ?
C4 C3 H3 115.4 . . ?
C5 C4 C3 103.5(6) . . ?
C5 C4 H4A 111.1 . . ?
C3 C4 H4A 111.1 . . ?
C5 C4 H4B 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.0 . . ?
C6 C5 C4 101.6(6) . . ?
C6 C5 H5A 111.4 . . ?
C4 C5 H5A 111.4 . . ?
C6 C5 H5B 111.4 . . ?
C4 C5 H5B 111.4 . . ?
H5A C5 H5B 109.3 . . ?
C7 C6 C5 100.8(6) . . ?
C7 C6 C1 99.5(5) . . ?
C5 C6 C1 109.2(6) . . ?
C7 C6 H6 115.1 . . ?
C5 C6 H6 115.1 . . ?
C1 C6 H6 115.1 . . ?
C3 C7 C6 93.5(6) . . ?
C3 C7 H7A 113.0 . . ?
C6 C7 H7A 113.0 . . ?
C3 C7 H7B 113.0 . . ?
C6 C7 H7B 113.0 . . ?
H7A C7 H7B 110.4 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 N2 P1 138.2(10) . . ?
C10' N2 P1 127.2(11) . . ?
C10 N2 Si1 126.1(10) . . ?
C10' N2 Si1 137.2(11) . . ?
P1 N2 Si1 95.4(3) . . ?
N2 C10 C11 109.5(11) . . ?
N2 C10 C12 110.8(14) . . ?
C11 C10 C12 110.6(17) . . ?
N2 C10 C13 107.0(15) . . ?
C11 C10 C13 110.1(14) . . ?
C12 C10 C13 108.7(13) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C10' C11' 109.1(13) . . ?
N2 C10' C12' 113.1(15) . . ?
C11' C10' C12' 110.8(19) . . ?
N2 C10' C13' 104.5(19) . . ?
C11' C10' C13' 108.9(17) . . ?
C12' C10' C13' 110.3(16) . . ?
C10' C11' H11D 109.5 . . ?
C10' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C10' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C10' C12' H12D 109.5 . . ?
C10' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C10' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C10' C13' H13D 109.5 . . ?
C10' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C10' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
N3 C14 C17 109.2(6) . . ?
N3 C14 C16 110.3(6) . . ?
C17 C14 C16 106.8(6) . . ?
N3 C14 C15 110.6(6) . . ?
C17 C14 C15 110.0(7) . . ?
C16 C14 C15 109.9(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 121.2(6) . . ?
C19 C18 N1 119.3(6) . . ?
C23 C18 N1 119.4(6) . . ?
C18 C19 C20 117.5(7) . . ?
C18 C19 C24 123.1(6) . . ?
C20 C19 C24 119.2(7) . . ?
C21 C20 C19 121.2(8) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 121.3(8) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C23 120.6(8) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 117.9(7) . . ?
C22 C23 C27 117.6(7) . . ?
C18 C23 C27 124.4(6) . . ?
C19 C24 C26 113.5(6) . . ?
C19 C24 C25 110.2(6) . . ?
C26 C24 C25 109.4(6) . . ?
C19 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C25 C24 H24 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C23 114.2(6) . . ?
C29 C27 C28 110.3(6) . . ?
C23 C27 C28 109.7(6) . . ?
C29 C27 H27 107.5 . . ?
C23 C27 H27 107.5 . . ?
C28 C27 H27 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 C42 135.2(8) . . ?
N4 C30 Al1 124.2(6) . . ?
C42 C30 Al1 98.0(5) . . ?
C32 C31 N4 129.3(8) . . ?
C32 C31 C33 116.3(9) . . ?
N4 C31 C33 114.3(8) . . ?
C31 C32 N5 124.7(8) . . ?
C31 C32 C34 124.6(8) . . ?
N5 C32 C34 110.3(8) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 C37 115.1(9) . . ?
N4 C35 C36 108.6(8) . . ?
C37 C35 C36 113.2(8) . . ?
N4 C35 H35 106.4 . . ?
C37 C35 H35 106.4 . . ?
C36 C35 H35 106.4 . . ?
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 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C38 C40 109.8(6) . . ?
N5 C38 C39 111.2(7) . . ?
C40 C38 C39 109.9(7) . . ?
N5 C38 H38 108.6 . . ?
C40 C38 H38 108.6 . . ?
C39 C38 H38 108.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 C42 106.9(7) . . ?
C43 C41 P1 109.0(5) . . ?
C42 C41 P1 121.0(6) . . ?
C43 C41 Al1 122.6(6) . . ?
C42 C41 Al1 82.6(4) . . ?
P1 C41 Al1 113.4(4) . . ?
C30 C42 C45 129.5(7) . . ?
C30 C42 C41 106.5(7) . . ?
C45 C42 C41 121.0(7) . . ?
C44 C43 C41 116.6(7) . . ?
C44 C43 H43A 108.1 . . ?
C41 C43 H43A 108.1 . . ?
C44 C43 H43B 108.1 . . ?
C41 C43 H43B 108.1 . . ?
H43A C43 H43B 107.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C42 117.4(9) . . ?
C46 C45 H45A 107.9 . . ?
C42 C45 H45A 107.9 . . ?
C46 C45 H45B 107.9 . . ?
C42 C45 H45B 107.9 . . ?
H45A C45 H45B 107.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
N5 Al1 N1 C2 164.4(5) . . . . ?
C30 Al1 N1 C2 -76.7(6) . . . . ?
C41 Al1 N1 C2 1.0(6) . . . . ?
N5 Al1 N1 C18 -37.1(6) . . . . ?
C30 Al1 N1 C18 81.7(5) . . . . ?
C41 Al1 N1 C18 159.4(5) . . . . ?
N2 P1 N3 C14 -176.5(7) . . . . ?
C1 P1 N3 C14 -63.0(7) . . . . ?
C41 P1 N3 C14 70.3(8) . . . . ?
N2 P1 N3 Si1 1.3(3) . . . . ?
C1 P1 N3 Si1 114.8(3) . . . . ?
C41 P1 N3 Si1 -111.9(4) . . . . ?
N2 Si1 N3 C14 176.6(7) . . . . ?
C8 Si1 N3 C14 60.4(8) . . . . ?
C9 Si1 N3 C14 -68.8(8) . . . . ?
N2 Si1 N3 P1 -1.2(3) . . . . ?
C8 Si1 N3 P1 -117.4(4) . . . . ?
C9 Si1 N3 P1 113.4(4) . . . . ?
C30 Al1 N5 C38 135.6(8) . . . . ?
N1 Al1 N5 C38 -97.0(8) . . . . ?
C41 Al1 N5 C38 60.8(9) . . . . ?
C30 Al1 N5 C32 -44.9(6) . . . . ?
N1 Al1 N5 C32 82.5(5) . . . . ?
C41 Al1 N5 C32 -119.7(5) . . . . ?
N2 P1 C1 C2 -106.9(7) . . . . ?
N3 P1 C1 C2 158.5(7) . . . . ?
C41 P1 C1 C2 18.4(8) . . . . ?
N2 P1 C1 C6 65.4(6) . . . . ?
N3 P1 C1 C6 -29.2(7) . . . . ?
C41 P1 C1 C6 -169.3(6) . . . . ?
C18 N1 C2 C1 -166.7(7) . . . . ?
Al1 N1 C2 C1 -8.2(10) . . . . ?
C18 N1 C2 C3 19.6(9) . . . . ?
Al1 N1 C2 C3 178.0(5) . . . . ?
C6 C1 C2 N1 -175.5(6) . . . . ?
P1 C1 C2 N1 -2.4(12) . . . . ?
C6 C1 C2 C3 -0.9(7) . . . . ?
P1 C1 C2 C3 172.2(6) . . . . ?
N1 C2 C3 C7 -149.2(6) . . . . ?
C1 C2 C3 C7 35.7(7) . . . . ?
N1 C2 C3 C4 105.6(7) . . . . ?
C1 C2 C3 C4 -69.6(7) . . . . ?
C7 C3 C4 C5 -32.7(7) . . . . ?
C2 C3 C4 C5 72.3(7) . . . . ?
C3 C4 C5 C6 -4.6(8) . . . . ?
C4 C5 C6 C7 40.1(7) . . . . ?
C4 C5 C6 C1 -64.0(7) . . . . ?
C2 C1 C6 C7 -33.6(7) . . . . ?
P1 C1 C6 C7 152.3(5) . . . . ?
C2 C1 C6 C5 71.4(7) . . . . ?
P1 C1 C6 C5 -102.7(7) . . . . ?
C2 C3 C7 C6 -53.6(6) . . . . ?
C4 C3 C7 C6 55.9(6) . . . . ?
C5 C6 C7 C3 -59.7(6) . . . . ?
C1 C6 C7 C3 52.1(6) . . . . ?
N3 P1 N2 C10 171.9(12) . . . . ?
C1 P1 N2 C10 60.5(12) . . . . ?
C41 P1 N2 C10 -63.4(12) . . . . ?
N3 P1 N2 C10' 174.2(11) . . . . ?
C1 P1 N2 C10' 62.8(11) . . . . ?
C41 P1 N2 C10' -61.1(11) . . . . ?
N3 P1 N2 Si1 -1.3(3) . . . . ?
C1 P1 N2 Si1 -112.7(3) . . . . ?
C41 P1 N2 Si1 123.4(4) . . . . ?
N3 Si1 N2 C10 -173.1(9) . . . . ?
C8 Si1 N2 C10 -57.2(10) . . . . ?
C9 Si1 N2 C10 72.1(10) . . . . ?
N3 Si1 N2 C10' -173.5(12) . . . . ?
C8 Si1 N2 C10' -57.5(13) . . . . ?
C9 Si1 N2 C10' 71.8(13) . . . . ?
N3 Si1 N2 P1 1.2(3) . . . . ?
C8 Si1 N2 P1 117.2(4) . . . . ?
C9 Si1 N2 P1 -113.5(4) . . . . ?
P1 N2 C10 C11 125.7(13) . . . . ?
Si1 N2 C10 C11 -62.7(18) . . . . ?
P1 N2 C10 C12 -112(2) . . . . ?
Si1 N2 C10 C12 59.6(18) . . . . ?
P1 N2 C10 C13 6(2) . . . . ?
Si1 N2 C10 C13 178.0(11) . . . . ?
P1 N2 C10' C11' 101.3(18) . . . . ?
Si1 N2 C10' C11' -85(2) . . . . ?
P1 N2 C10' C12' -22(2) . . . . ?
Si1 N2 C10' C12' 150.9(16) . . . . ?
P1 N2 C10' C13' -142.4(15) . . . . ?
Si1 N2 C10' C13' 31(2) . . . . ?
P1 N3 C14 C17 131.7(7) . . . . ?
Si1 N3 C14 C17 -45.4(9) . . . . ?
P1 N3 C14 C16 -111.2(7) . . . . ?
Si1 N3 C14 C16 71.7(8) . . . . ?
P1 N3 C14 C15 10.6(10) . . . . ?
Si1 N3 C14 C15 -166.5(6) . . . . ?
C2 N1 C18 C19 -109.8(7) . . . . ?
Al1 N1 C18 C19 90.2(7) . . . . ?
C2 N1 C18 C23 73.2(8) . . . . ?
Al1 N1 C18 C23 -86.8(7) . . . . ?
C23 C18 C19 C20 5.9(10) . . . . ?
N1 C18 C19 C20 -171.1(6) . . . . ?
C23 C18 C19 C24 -169.8(6) . . . . ?
N1 C18 C19 C24 13.2(10) . . . . ?
C18 C19 C20 C21 -1.9(11) . . . . ?
C24 C19 C20 C21 174.0(7) . . . . ?
C19 C20 C21 C22 -1.6(13) . . . . ?
C20 C21 C22 C23 1.2(12) . . . . ?
C21 C22 C23 C18 2.7(11) . . . . ?
C21 C22 C23 C27 -173.5(7) . . . . ?
C19 C18 C23 C22 -6.3(10) . . . . ?
N1 C18 C23 C22 170.6(6) . . . . ?
C19 C18 C23 C27 169.6(6) . . . . ?
N1 C18 C23 C27 -13.4(10) . . . . ?
C18 C19 C24 C26 -129.9(7) . . . . ?
C20 C19 C24 C26 54.4(9) . . . . ?
C18 C19 C24 C25 107.1(8) . . . . ?
C20 C19 C24 C25 -68.6(9) . . . . ?
C22 C23 C27 C29 -62.8(9) . . . . ?
C18 C23 C27 C29 121.2(8) . . . . ?
C22 C23 C27 C28 61.6(9) . . . . ?
C18 C23 C27 C28 -114.4(8) . . . . ?
C31 N4 C30 C42 169.2(9) . . . . ?
C35 N4 C30 C42 22.1(14) . . . . ?
C31 N4 C30 Al1 11.8(9) . . . . ?
C35 N4 C30 Al1 -135.4(7) . . . . ?
N5 Al1 C30 N4 24.1(7) . . . . ?
N1 Al1 C30 N4 -102.9(7) . . . . ?
C41 Al1 C30 N4 157.0(7) . . . . ?
N5 Al1 C30 C42 -140.0(5) . . . . ?
N1 Al1 C30 C42 92.9(5) . . . . ?
C41 Al1 C30 C42 -7.1(5) . . . . ?
C30 N4 C31 C32 -33.6(12) . . . . ?
C35 N4 C31 C32 114.4(10) . . . . ?
C30 N4 C31 C33 144.2(7) . . . . ?
C35 N4 C31 C33 -67.8(10) . . . . ?
N4 C31 C32 N5 5.0(14) . . . . ?
C33 C31 C32 N5 -172.9(7) . . . . ?
N4 C31 C32 C34 177.5(8) . . . . ?
C33 C31 C32 C34 -0.3(12) . . . . ?
C38 N5 C32 C31 -141.6(8) . . . . ?
Al1 N5 C32 C31 38.8(9) . . . . ?
C38 N5 C32 C34 44.9(9) . . . . ?
Al1 N5 C32 C34 -134.7(6) . . . . ?
C30 N4 C35 C37 -130.8(8) . . . . ?
C31 N4 C35 C37 84.3(10) . . . . ?
C30 N4 C35 C36 101.1(9) . . . . ?
C31 N4 C35 C36 -43.8(10) . . . . ?
C32 N5 C38 C40 -174.1(7) . . . . ?
Al1 N5 C38 C40 5.3(11) . . . . ?
C32 N5 C38 C39 64.0(9) . . . . ?
Al1 N5 C38 C39 -116.6(7) . . . . ?
N2 P1 C41 C43 -34.2(7) . . . . ?
N3 P1 C41 C43 65.3(7) . . . . ?
C1 P1 C41 C43 -160.5(6) . . . . ?
N2 P1 C41 C42 -158.5(6) . . . . ?
N3 P1 C41 C42 -59.0(7) . . . . ?
C1 P1 C41 C42 75.1(7) . . . . ?
N2 P1 C41 Al1 106.0(4) . . . . ?
N3 P1 C41 Al1 -154.4(3) . . . . ?
C1 P1 C41 Al1 -20.3(5) . . . . ?
N4 C30 C42 C45 8.9(16) . . . . ?
Al1 C30 C42 C45 170.2(9) . . . . ?
N4 C30 C42 C41 -151.4(9) . . . . ?
Al1 C30 C42 C41 9.9(7) . . . . ?
C43 C41 C42 C30 113.4(8) . . . . ?
P1 C41 C42 C30 -121.3(7) . . . . ?
Al1 C41 C42 C30 -8.5(6) . . . . ?
C43 C41 C42 C45 -49.0(10) . . . . ?
P1 C41 C42 C45 76.3(9) . . . . ?
Al1 C41 C42 C45 -170.8(8) . . . . ?
C42 C41 C43 C44 -56.1(10) . . . . ?
P1 C41 C43 C44 171.6(7) . . . . ?
Al1 C41 C43 C44 35.8(11) . . . . ?
C30 C42 C45 C46 52.9(14) . . . . ?
C41 C42 C45 C46 -149.3(8) . . . . ?

_refine_diff_density_max         0.509
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.083


# start Validation Reply Form
_vrf_RINTA01_6                   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystals were very weakly diffracting and the overall
quality of the data is poor due to the crystal quality.
;
_vrf_PLAT020_6                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.248 Report
RESPONSE: The crystals were very weakly diffracting and the overall
quality of the data is poor due to the crystal quality.
;
_vrf_PLAT340_6                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01156 Ang.  
RESPONSE: The crystals were very weakly diffracting and the overall
quality of the data is poor due to the crystal quality.
;
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2441057'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2025-04-04 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H79 Al N5 P Si'
_chemical_formula_weight         788.18

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   12.6590(10)
_cell_length_b                   17.5105(12)
_cell_length_c                   20.6407(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.190(3)
_cell_angle_gamma                90
_cell_volume                     4575.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.51

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.142
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7121
_exptl_absorpt_correction_T_max  0.7404
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec micrfocus sealed tube'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            116536
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.796
_diffrn_reflns_theta_max         28.338
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11383
_reflns_number_gt                7886
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+2.3837P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11383
_refine_ls_number_parameters     507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1197
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.45780(4) 0.75269(3) 0.31158(2) 0.01677(11) Uani 1 1 d . . . . .
P1 P 0.23362(4) 0.79289(2) 0.36535(2) 0.01816(10) Uani 1 1 d . . . . .
Si1 Si 0.05418(4) 0.85371(3) 0.39409(3) 0.02654(13) Uani 1 1 d . . . . .
N1 N 0.47400(11) 0.70410(8) 0.39253(7) 0.0191(3) Uani 1 1 d . . . . .
N2 N 0.18654(12) 0.86760(8) 0.41103(7) 0.0242(3) Uani 1 1 d . . . . .
N3 N 0.10188(11) 0.78081(8) 0.34535(7) 0.0224(3) Uani 1 1 d . . . . .
N4 N 0.54174(12) 0.84596(8) 0.28490(7) 0.0212(3) Uani 1 1 d . . . . .
N5 N 0.50850(12) 0.70669(8) 0.23721(7) 0.0223(3) Uani 1 1 d . . . . .
C1 C 0.27833(14) 0.71471(9) 0.41270(8) 0.0196(4) Uani 1 1 d . . . . .
C2 C 0.37916(14) 0.68763(9) 0.42310(8) 0.0190(3) Uani 1 1 d . . . . .
C3 C 0.37046(15) 0.62279(10) 0.47242(9) 0.0249(4) Uani 1 1 d . . . . .
H3 H 0.436841 0.610125 0.496519 0.030 Uiso 1 1 calc R U . . .
C4 C 0.31811(17) 0.55562(11) 0.43553(10) 0.0331(5) Uani 1 1 d . . . . .
H4A H 0.352900 0.546690 0.393318 0.040 Uiso 1 1 calc R U . . .
H4B H 0.320589 0.508017 0.461370 0.040 Uiso 1 1 calc R U . . .
C5 C 0.20340(17) 0.58355(11) 0.42625(11) 0.0343(5) Uani 1 1 d . . . . .
H5A H 0.153036 0.550626 0.449936 0.041 Uiso 1 1 calc R U . . .
H5B H 0.183590 0.584601 0.379815 0.041 Uiso 1 1 calc R U . . .
C6 C 0.20627(15) 0.66520(11) 0.45517(9) 0.0270(4) Uani 1 1 d . . . . .
H6 H 0.135727 0.687898 0.465246 0.032 Uiso 1 1 calc R U . . .
C7 C 0.27806(16) 0.65084(11) 0.51404(9) 0.0300(4) Uani 1 1 d . . . . .
H7A H 0.294690 0.697986 0.538499 0.036 Uiso 1 1 calc R U . . .
H7B H 0.250324 0.611043 0.543504 0.036 Uiso 1 1 calc R U . . .
C8 C -0.03008(18) 0.82505(13) 0.46381(11) 0.0400(5) Uani 1 1 d . . . . .
H8A H 0.004054 0.783194 0.487443 0.060 Uiso 1 1 calc R U . . .
H8B H -0.099168 0.808107 0.447774 0.060 Uiso 1 1 calc R U . . .
H8C H -0.039461 0.868755 0.492877 0.060 Uiso 1 1 calc R U . . .
C9 C -0.01338(17) 0.93464(12) 0.35223(12) 0.0410(5) Uani 1 1 d . . . . .
H9A H -0.015442 0.979012 0.381135 0.061 Uiso 1 1 calc R U . . .
H9B H -0.085635 0.919584 0.340789 0.061 Uiso 1 1 calc R U . . .
H9C H 0.025437 0.947828 0.312786 0.061 Uiso 1 1 calc R U . . .
C10 C 0.24130(16) 0.91851(10) 0.45712(9) 0.0276(4) Uani 1 1 d . . . . .
C11 C 0.1781(2) 0.99195(13) 0.46412(14) 0.0546(7) Uani 1 1 d . . . . .
H11A H 0.171875 1.016961 0.421804 0.082 Uiso 1 1 calc R U . . .
H11B H 0.214156 1.026184 0.494538 0.082 Uiso 1 1 calc R U . . .
H11C H 0.107406 0.980001 0.480537 0.082 Uiso 1 1 calc R U . . .
C12 C 0.2483(2) 0.87942(14) 0.52297(11) 0.0528(7) Uani 1 1 d . . . . .
H12A H 0.176919 0.868170 0.538607 0.079 Uiso 1 1 calc R U . . .
H12B H 0.284147 0.913239 0.553817 0.079 Uiso 1 1 calc R U . . .
H12C H 0.288179 0.831729 0.518845 0.079 Uiso 1 1 calc R U . . .
C13 C 0.35218(19) 0.93812(14) 0.43391(12) 0.0449(6) Uani 1 1 d . . . . .
H13A H 0.393364 0.891087 0.429086 0.067 Uiso 1 1 calc R U . . .
H13B H 0.386691 0.971518 0.465662 0.067 Uiso 1 1 calc R U . . .
H13C H 0.347800 0.964382 0.392059 0.067 Uiso 1 1 calc R U . . .
C14 C 0.04368(15) 0.72546(11) 0.30395(9) 0.0280(4) Uani 1 1 d . . . . .
C15 C 0.11960(16) 0.67984(12) 0.26189(10) 0.0328(5) Uani 1 1 d . . . . .
H15A H 0.163091 0.714974 0.236399 0.049 Uiso 1 1 calc R U . . .
H15B H 0.079261 0.646696 0.232624 0.049 Uiso 1 1 calc R U . . .
H15C H 0.165287 0.648496 0.289592 0.049 Uiso 1 1 calc R U . . .
C16 C -0.03340(18) 0.76919(14) 0.26059(11) 0.0420(5) Uani 1 1 d . . . . .
H16A H -0.085841 0.795230 0.287537 0.063 Uiso 1 1 calc R U . . .
H16B H -0.069257 0.733396 0.231391 0.063 Uiso 1 1 calc R U . . .
H16C H 0.005458 0.807005 0.235032 0.063 Uiso 1 1 calc R U . . .
C17 C -0.02153(17) 0.67081(13) 0.34610(11) 0.0402(5) Uani 1 1 d . . . . .
H17A H 0.025766 0.642359 0.375012 0.060 Uiso 1 1 calc R U . . .
H17B H -0.059997 0.634971 0.318221 0.060 Uiso 1 1 calc R U . . .
H17C H -0.071954 0.700243 0.371968 0.060 Uiso 1 1 calc R U . . .
C18 C 0.56979(14) 0.68276(10) 0.42653(8) 0.0223(4) Uani 1 1 d . . . . .
C19 C 0.59852(16) 0.72011(11) 0.48505(9) 0.0293(4) Uani 1 1 d . . . . .
C20 C 0.69543(18) 0.70266(13) 0.51357(11) 0.0401(5) Uani 1 1 d . . . . .
H20 H 0.715125 0.727880 0.552529 0.048 Uiso 1 1 calc R U . . .
C21 C 0.76360(18) 0.65003(14) 0.48708(11) 0.0438(6) Uani 1 1 d . . . . .
H21 H 0.830222 0.640348 0.506747 0.053 Uiso 1 1 calc R U . . .
C22 C 0.73397(16) 0.61166(13) 0.43177(11) 0.0363(5) Uani 1 1 d . . . . .
H22 H 0.780163 0.574424 0.414033 0.044 Uiso 1 1 calc R U . . .
C23 C 0.63755(15) 0.62620(10) 0.40112(9) 0.0263(4) Uani 1 1 d . . . . .
C24 C 0.52759(18) 0.77627(12) 0.52009(10) 0.0351(5) Uani 1 1 d . . . . .
H24 H 0.461240 0.782158 0.494135 0.042 Uiso 1 1 calc R U . . .
C25 C 0.4974(2) 0.74567(15) 0.58740(10) 0.0489(6) Uani 1 1 d . . . . .
H25A H 0.469006 0.693845 0.583133 0.073 Uiso 1 1 calc R U . . .
H25B H 0.443788 0.778981 0.606654 0.073 Uiso 1 1 calc R U . . .
H25C H 0.560175 0.744708 0.615304 0.073 Uiso 1 1 calc R U . . .
C26 C 0.5771(2) 0.85568(13) 0.52845(12) 0.0470(6) Uani 1 1 d . . . . .
H26A H 0.644027 0.851055 0.552168 0.070 Uiso 1 1 calc R U . . .
H26B H 0.528736 0.888535 0.552766 0.070 Uiso 1 1 calc R U . . .
H26C H 0.590306 0.878160 0.485749 0.070 Uiso 1 1 calc R U . . .
C27 C 0.60755(16) 0.57730(11) 0.34355(10) 0.0311(4) Uani 1 1 d . . . . .
H27 H 0.540375 0.598194 0.325091 0.037 Uiso 1 1 calc R U . . .
C28 C 0.58640(19) 0.49466(12) 0.36446(13) 0.0453(6) Uani 1 1 d . . . . .
H28A H 0.651623 0.472160 0.381621 0.068 Uiso 1 1 calc R U . . .
H28B H 0.562120 0.464962 0.327025 0.068 Uiso 1 1 calc R U . . .
H28C H 0.531950 0.494053 0.398096 0.068 Uiso 1 1 calc R U . . .
C29 C 0.69075(19) 0.57935(13) 0.29009(11) 0.0437(6) Uani 1 1 d . . . . .
H29A H 0.706362 0.632529 0.278847 0.066 Uiso 1 1 calc R U . . .
H29B H 0.663845 0.552564 0.251754 0.066 Uiso 1 1 calc R U . . .
H29C H 0.755379 0.554269 0.305398 0.066 Uiso 1 1 calc R U . . .
C30 C 0.33149(14) 0.81070(9) 0.31347(8) 0.0193(3) Uani 1 1 d . . . . .
C31 C 0.61538(15) 0.81837(10) 0.23434(9) 0.0249(4) Uani 1 1 d . . . . .
C32 C 0.59060(15) 0.74930(10) 0.21015(9) 0.0247(4) Uani 1 1 d . . . . .
C33 C 0.70604(16) 0.86686(12) 0.21086(11) 0.0336(5) Uani 1 1 d . . . . .
H33A H 0.770451 0.835880 0.209245 0.050 Uiso 1 1 calc R U . . .
H33B H 0.716669 0.909792 0.240627 0.050 Uiso 1 1 calc R U . . .
H33C H 0.689873 0.886388 0.167449 0.050 Uiso 1 1 calc R U . . .
C34 C 0.65207(18) 0.71644(12) 0.15420(10) 0.0382(5) Uani 1 1 d . . . . .
H34A H 0.612324 0.724051 0.113891 0.057 Uiso 1 1 calc R U . . .
H34B H 0.663260 0.661692 0.161290 0.057 Uiso 1 1 calc R U . . .
H34C H 0.720568 0.742239 0.151072 0.057 Uiso 1 1 calc R U . . .
C35 C 0.59248(16) 0.87957(11) 0.34533(10) 0.0300(4) Uani 1 1 d . . . . .
H35 H 0.542422 0.868409 0.381488 0.036 Uiso 1 1 calc R U . . .
C36 C 0.6082(2) 0.96611(13) 0.34601(12) 0.0470(6) Uani 1 1 d . . . . .
H36A H 0.664570 0.979891 0.315766 0.071 Uiso 1 1 calc R U . . .
H36B H 0.627667 0.982618 0.389811 0.071 Uiso 1 1 calc R U . . .
H36C H 0.542378 0.991298 0.332884 0.071 Uiso 1 1 calc R U . . .
C37 C 0.69374(17) 0.83730(13) 0.36221(11) 0.0395(5) Uani 1 1 d . . . . .
H37A H 0.682529 0.782238 0.357203 0.059 Uiso 1 1 calc R U . . .
H37B H 0.713614 0.848500 0.407146 0.059 Uiso 1 1 calc R U . . .
H37C H 0.750362 0.853908 0.333177 0.059 Uiso 1 1 calc R U . . .
C38 C 0.44845(16) 0.65562(11) 0.19441(9) 0.0276(4) Uani 1 1 d . . . . .
H38 H 0.499437 0.623667 0.169318 0.033 Uiso 1 1 calc R U . . .
C39 C 0.37931(17) 0.60313(11) 0.23464(10) 0.0332(5) Uani 1 1 d . . . . .
H39A H 0.423847 0.566313 0.257812 0.050 Uiso 1 1 calc R U . . .
H39B H 0.330250 0.575710 0.206118 0.050 Uiso 1 1 calc R U . . .
H39C H 0.339201 0.633483 0.265961 0.050 Uiso 1 1 calc R U . . .
C40 C 0.38095(19) 0.70131(13) 0.14662(10) 0.0421(5) Uani 1 1 d . . . . .
H40A H 0.327336 0.730215 0.170417 0.063 Uiso 1 1 calc R U . . .
H40B H 0.346191 0.666267 0.116284 0.063 Uiso 1 1 calc R U . . .
H40C H 0.426075 0.736739 0.122518 0.063 Uiso 1 1 calc R U . . .
C41 C 0.35397(15) 0.87785(9) 0.27365(8) 0.0219(4) Uani 1 1 d . . . . .
C42 C 0.45509(15) 0.89494(10) 0.25680(9) 0.0235(4) Uani 1 1 d . . . . .
C43 C 0.26272(16) 0.92650(11) 0.24963(10) 0.0305(4) Uani 1 1 d . . . . .
H43A H 0.290693 0.976299 0.234816 0.037 Uiso 1 1 calc R U . . .
H43B H 0.214238 0.936439 0.286208 0.037 Uiso 1 1 calc R U . . .
C44 C 0.20060(19) 0.89020(14) 0.19465(12) 0.0476(6) Uani 1 1 d . . . . .
H44A H 0.245185 0.887085 0.156016 0.071 Uiso 1 1 calc R U . . .
H44B H 0.138150 0.921346 0.185078 0.071 Uiso 1 1 calc R U . . .
H44C H 0.178364 0.838748 0.207361 0.071 Uiso 1 1 calc R U . . .
C45 C 0.48740(17) 0.95573(11) 0.20876(10) 0.0347(5) Uani 1 1 d . . . . .
H45A H 0.561293 0.970764 0.218089 0.042 Uiso 1 1 calc R U . . .
H45B H 0.442482 1.001284 0.215581 0.042 Uiso 1 1 calc R U . . .
C46 C 0.4795(2) 0.93236(14) 0.13772(11) 0.0468(6) Uani 1 1 d . . . . .
H46A H 0.520986 0.885861 0.130617 0.070 Uiso 1 1 calc R U . . .
H46B H 0.507059 0.973528 0.110408 0.070 Uiso 1 1 calc R U . . .
H46C H 0.405443 0.922662 0.126492 0.070 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N5 1.8503(15) . ?
Al1 N1 1.8855(15) . ?
Al1 C30 1.8949(18) . ?
Al1 N4 2.0257(15) . ?
P1 C30 1.6695(17) . ?
P1 N2 1.7203(15) . ?
P1 N3 1.7297(16) . ?
P1 C1 1.7736(17) . ?
Si1 N2 1.7277(17) . ?
Si1 N3 1.7350(16) . ?
Si1 C8 1.863(2) . ?
Si1 C9 1.866(2) . ?
N1 C2 1.388(2) . ?
N1 C18 1.448(2) . ?
N2 C10 1.475(2) . ?
N3 C14 1.486(2) . ?
N4 C31 1.483(2) . ?
N4 C42 1.507(2) . ?
N4 C35 1.520(2) . ?
N5 C32 1.397(2) . ?
N5 C38 1.467(2) . ?
C1 C2 1.378(2) . ?
C1 C6 1.535(2) . ?
C2 C3 1.529(2) . ?
C3 C7 1.534(3) . ?
C3 C4 1.549(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.544(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.550(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.536(3) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.522(3) . ?
C10 C13 1.524(3) . ?
C10 C12 1.524(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.523(3) . ?
C14 C16 1.528(3) . ?
C14 C17 1.536(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.412(3) . ?
C18 C19 1.420(3) . ?
C19 C20 1.393(3) . ?
C19 C24 1.517(3) . ?
C20 C21 1.377(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(3) . ?
C22 H22 0.9500 . ?
C23 C27 1.512(3) . ?
C24 C26 1.535(3) . ?
C24 C25 1.539(3) . ?
C24 H24 1.0000 . ?
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 C29 1.528(3) . ?
C27 C28 1.534(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C41 1.463(2) . ?
C31 C32 1.345(3) . ?
C31 C33 1.509(3) . ?
C32 C34 1.509(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.520(3) . ?
C35 C36 1.528(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.518(3) . ?
C38 C40 1.529(3) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.361(3) . ?
C41 C43 1.517(3) . ?
C42 C45 1.512(2) . ?
C43 C44 1.518(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.525(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
N5 Al1 N1 120.12(7) . . ?
N5 Al1 C30 123.06(8) . . ?
N1 Al1 C30 108.23(7) . . ?
N5 Al1 N4 86.66(6) . . ?
N1 Al1 N4 123.30(7) . . ?
C30 Al1 N4 90.96(7) . . ?
C30 P1 N2 117.95(8) . . ?
C30 P1 N3 125.92(8) . . ?
N2 P1 N3 83.58(7) . . ?
C30 P1 C1 105.15(8) . . ?
N2 P1 C1 113.29(8) . . ?
N3 P1 C1 110.05(8) . . ?
N2 Si1 N3 83.21(7) . . ?
N2 Si1 C8 116.04(10) . . ?
N3 Si1 C8 116.81(9) . . ?
N2 Si1 C9 115.44(9) . . ?
N3 Si1 C9 116.75(9) . . ?
C8 Si1 C9 107.43(10) . . ?
C2 N1 C18 116.75(14) . . ?
C2 N1 Al1 113.88(11) . . ?
C18 N1 Al1 129.37(11) . . ?
C10 N2 P1 130.55(13) . . ?
C10 N2 Si1 131.99(12) . . ?
P1 N2 Si1 96.87(8) . . ?
C14 N3 P1 133.85(12) . . ?
C14 N3 Si1 129.83(12) . . ?
P1 N3 Si1 96.25(8) . . ?
C31 N4 C42 111.90(14) . . ?
C31 N4 C35 116.03(14) . . ?
C42 N4 C35 113.62(14) . . ?
C31 N4 Al1 105.08(11) . . ?
C42 N4 Al1 100.47(10) . . ?
C35 N4 Al1 108.05(11) . . ?
C32 N5 C38 117.99(15) . . ?
C32 N5 Al1 111.08(12) . . ?
C38 N5 Al1 125.75(12) . . ?
C2 C1 C6 105.57(14) . . ?
C2 C1 P1 130.19(13) . . ?
C6 C1 P1 124.15(13) . . ?
C1 C2 N1 131.27(15) . . ?
C1 C2 C3 106.89(15) . . ?
N1 C2 C3 121.41(15) . . ?
C2 C3 C7 101.06(14) . . ?
C2 C3 C4 105.56(15) . . ?
C7 C3 C4 101.11(16) . . ?
C2 C3 H3 115.7 . . ?
C7 C3 H3 115.7 . . ?
C4 C3 H3 115.7 . . ?
C5 C4 C3 102.78(16) . . ?
C5 C4 H4A 111.2 . . ?
C3 C4 H4A 111.2 . . ?
C5 C4 H4B 111.2 . . ?
C3 C4 H4B 111.2 . . ?
H4A C4 H4B 109.1 . . ?
C4 C5 C6 102.92(16) . . ?
C4 C5 H5A 111.2 . . ?
C6 C5 H5A 111.2 . . ?
C4 C5 H5B 111.2 . . ?
C6 C5 H5B 111.2 . . ?
H5A C5 H5B 109.1 . . ?
C1 C6 C7 101.14(15) . . ?
C1 C6 C5 108.31(15) . . ?
C7 C6 C5 99.60(16) . . ?
C1 C6 H6 115.3 . . ?
C7 C6 H6 115.3 . . ?
C5 C6 H6 115.3 . . ?
C3 C7 C6 93.42(14) . . ?
C3 C7 H7A 113.0 . . ?
C6 C7 H7A 113.0 . . ?
C3 C7 H7B 113.0 . . ?
C6 C7 H7B 113.0 . . ?
H7A C7 H7B 110.4 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 109.01(18) . . ?
N2 C10 C13 111.41(15) . . ?
C11 C10 C13 108.95(18) . . ?
N2 C10 C12 109.23(16) . . ?
C11 C10 C12 108.87(19) . . ?
C13 C10 C12 109.3(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 110.93(15) . . ?
N3 C14 C16 108.93(16) . . ?
C15 C14 C16 109.39(17) . . ?
N3 C14 C17 110.31(16) . . ?
C15 C14 C17 109.72(17) . . ?
C16 C14 C17 107.50(17) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 118.99(17) . . ?
C23 C18 N1 120.64(16) . . ?
C19 C18 N1 120.34(16) . . ?
C20 C19 C18 118.77(19) . . ?
C20 C19 C24 117.56(18) . . ?
C18 C19 C24 123.63(18) . . ?
C21 C20 C19 122.1(2) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C22 C21 C20 119.1(2) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 121.5(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C18 119.38(19) . . ?
C22 C23 C27 118.02(18) . . ?
C18 C23 C27 122.52(17) . . ?
C19 C24 C26 113.49(19) . . ?
C19 C24 C25 110.73(19) . . ?
C26 C24 C25 108.45(18) . . ?
C19 C24 H24 108.0 . . ?
C26 C24 H24 108.0 . . ?
C25 C24 H24 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 112.47(18) . . ?
C23 C27 C28 110.90(17) . . ?
C29 C27 C28 110.28(17) . . ?
C23 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C28 C27 H27 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C41 C30 P1 131.03(13) . . ?
C41 C30 Al1 104.68(12) . . ?
P1 C30 Al1 122.76(10) . . ?
C32 C31 N4 114.07(16) . . ?
C32 C31 C33 124.29(17) . . ?
N4 C31 C33 121.56(16) . . ?
C31 C32 N5 120.31(16) . . ?
C31 C32 C34 120.45(17) . . ?
N5 C32 C34 119.24(17) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 C37 110.70(16) . . ?
N4 C35 C36 116.50(17) . . ?
C37 C35 C36 111.79(18) . . ?
N4 C35 H35 105.6 . . ?
C37 C35 H35 105.6 . . ?
C36 C35 H35 105.6 . . ?
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 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C38 C39 109.76(15) . . ?
N5 C38 C40 110.90(16) . . ?
C39 C38 C40 110.35(18) . . ?
N5 C38 H38 108.6 . . ?
C39 C38 H38 108.6 . . ?
C40 C38 H38 108.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C30 120.35(16) . . ?
C42 C41 C43 120.58(16) . . ?
C30 C41 C43 119.04(16) . . ?
C41 C42 N4 117.42(15) . . ?
C41 C42 C45 125.39(17) . . ?
N4 C42 C45 117.06(15) . . ?
C41 C43 C44 113.65(17) . . ?
C41 C43 H43A 108.8 . . ?
C44 C43 H43A 108.8 . . ?
C41 C43 H43B 108.8 . . ?
C44 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 C46 115.12(18) . . ?
C42 C45 H45A 108.5 . . ?
C46 C45 H45A 108.5 . . ?
C42 C45 H45B 108.5 . . ?
C46 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
N5 Al1 N1 C2 -119.23(12) . . . . ?
C30 Al1 N1 C2 29.53(13) . . . . ?
N4 Al1 N1 C2 133.27(11) . . . . ?
N5 Al1 N1 C18 61.34(16) . . . . ?
C30 Al1 N1 C18 -149.90(14) . . . . ?
N4 Al1 N1 C18 -46.15(17) . . . . ?
C30 P1 N2 C10 -58.36(18) . . . . ?
N3 P1 N2 C10 174.15(17) . . . . ?
C1 P1 N2 C10 65.05(18) . . . . ?
C30 P1 N2 Si1 129.82(9) . . . . ?
N3 P1 N2 Si1 2.33(7) . . . . ?
C1 P1 N2 Si1 -106.77(9) . . . . ?
N3 Si1 N2 C10 -173.96(17) . . . . ?
C8 Si1 N2 C10 -57.39(19) . . . . ?
C9 Si1 N2 C10 69.60(19) . . . . ?
N3 Si1 N2 P1 -2.32(7) . . . . ?
C8 Si1 N2 P1 114.25(10) . . . . ?
C9 Si1 N2 P1 -118.77(10) . . . . ?
C30 P1 N3 C14 60.7(2) . . . . ?
N2 P1 N3 C14 -179.24(18) . . . . ?
C1 P1 N3 C14 -66.75(18) . . . . ?
C30 P1 N3 Si1 -122.38(9) . . . . ?
N2 P1 N3 Si1 -2.32(7) . . . . ?
C1 P1 N3 Si1 110.17(8) . . . . ?
N2 Si1 N3 C14 179.42(17) . . . . ?
C8 Si1 N3 C14 63.62(19) . . . . ?
C9 Si1 N3 C14 -65.46(18) . . . . ?
N2 Si1 N3 P1 2.31(7) . . . . ?
C8 Si1 N3 P1 -113.49(10) . . . . ?
C9 Si1 N3 P1 117.42(10) . . . . ?
N1 Al1 N5 C32 -114.58(12) . . . . ?
C30 Al1 N5 C32 101.41(14) . . . . ?
N4 Al1 N5 C32 12.43(12) . . . . ?
N1 Al1 N5 C38 91.62(15) . . . . ?
C30 Al1 N5 C38 -52.39(17) . . . . ?
N4 Al1 N5 C38 -141.37(15) . . . . ?
C30 P1 C1 C2 19.87(19) . . . . ?
N2 P1 C1 C2 -110.31(17) . . . . ?
N3 P1 C1 C2 158.11(16) . . . . ?
C30 P1 C1 C6 -164.13(14) . . . . ?
N2 P1 C1 C6 65.68(16) . . . . ?
N3 P1 C1 C6 -25.90(17) . . . . ?
C6 C1 C2 N1 171.44(17) . . . . ?
P1 C1 C2 N1 -12.0(3) . . . . ?
C6 C1 C2 C3 -0.94(18) . . . . ?
P1 C1 C2 C3 175.62(14) . . . . ?
C18 N1 C2 C1 162.85(18) . . . . ?
Al1 N1 C2 C1 -16.7(2) . . . . ?
C18 N1 C2 C3 -25.7(2) . . . . ?
Al1 N1 C2 C3 154.79(13) . . . . ?
C1 C2 C3 C7 -33.15(18) . . . . ?
N1 C2 C3 C7 153.55(16) . . . . ?
C1 C2 C3 C4 71.81(18) . . . . ?
N1 C2 C3 C4 -101.48(19) . . . . ?
C2 C3 C4 C5 -70.90(18) . . . . ?
C7 C3 C4 C5 34.03(18) . . . . ?
C3 C4 C5 C6 3.38(19) . . . . ?
C2 C1 C6 C7 34.70(18) . . . . ?
P1 C1 C6 C7 -142.12(14) . . . . ?
C2 C1 C6 C5 -69.43(19) . . . . ?
P1 C1 C6 C5 113.75(16) . . . . ?
C4 C5 C6 C1 65.69(19) . . . . ?
C4 C5 C6 C7 -39.51(18) . . . . ?
C2 C3 C7 C6 51.04(16) . . . . ?
C4 C3 C7 C6 -57.44(16) . . . . ?
C1 C6 C7 C3 -51.78(16) . . . . ?
C5 C6 C7 C3 59.20(16) . . . . ?
P1 N2 C10 C11 158.02(16) . . . . ?
Si1 N2 C10 C11 -32.9(2) . . . . ?
P1 N2 C10 C13 37.8(2) . . . . ?
Si1 N2 C10 C13 -153.20(16) . . . . ?
P1 N2 C10 C12 -83.1(2) . . . . ?
Si1 N2 C10 C12 85.9(2) . . . . ?
P1 N3 C14 C15 -12.8(2) . . . . ?
Si1 N3 C14 C15 171.20(13) . . . . ?
P1 N3 C14 C16 -133.24(17) . . . . ?
Si1 N3 C14 C16 50.7(2) . . . . ?
P1 N3 C14 C17 108.99(18) . . . . ?
Si1 N3 C14 C17 -67.0(2) . . . . ?
C2 N1 C18 C23 114.67(18) . . . . ?
Al1 N1 C18 C23 -65.9(2) . . . . ?
C2 N1 C18 C19 -67.2(2) . . . . ?
Al1 N1 C18 C19 112.23(17) . . . . ?
C23 C18 C19 C20 3.5(3) . . . . ?
N1 C18 C19 C20 -174.69(17) . . . . ?
C23 C18 C19 C24 -174.14(17) . . . . ?
N1 C18 C19 C24 7.7(3) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
C24 C19 C20 C21 177.2(2) . . . . ?
C19 C20 C21 C22 -2.0(3) . . . . ?
C20 C21 C22 C23 1.5(3) . . . . ?
C21 C22 C23 C18 1.5(3) . . . . ?
C21 C22 C23 C27 -175.44(19) . . . . ?
C19 C18 C23 C22 -3.9(3) . . . . ?
N1 C18 C23 C22 174.23(16) . . . . ?
C19 C18 C23 C27 172.81(17) . . . . ?
N1 C18 C23 C27 -9.0(3) . . . . ?
C20 C19 C24 C26 61.2(3) . . . . ?
C18 C19 C24 C26 -121.2(2) . . . . ?
C20 C19 C24 C25 -61.1(2) . . . . ?
C18 C19 C24 C25 116.6(2) . . . . ?
C22 C23 C27 C29 -56.4(2) . . . . ?
C18 C23 C27 C29 126.82(19) . . . . ?
C22 C23 C27 C28 67.6(2) . . . . ?
C18 C23 C27 C28 -109.2(2) . . . . ?
N2 P1 C30 C41 -35.5(2) . . . . ?
N3 P1 C30 C41 67.7(2) . . . . ?
C1 P1 C30 C41 -162.90(17) . . . . ?
N2 P1 C30 Al1 128.18(11) . . . . ?
N3 P1 C30 Al1 -128.63(11) . . . . ?
C1 P1 C30 Al1 0.78(13) . . . . ?
N5 Al1 C30 C41 -66.51(14) . . . . ?
N1 Al1 C30 C41 145.84(11) . . . . ?
N4 Al1 C30 C41 20.14(12) . . . . ?
N5 Al1 C30 P1 126.15(11) . . . . ?
N1 Al1 C30 P1 -21.49(13) . . . . ?
N4 Al1 C30 P1 -147.20(11) . . . . ?
C42 N4 C31 C32 -93.27(18) . . . . ?
C35 N4 C31 C32 134.13(17) . . . . ?
Al1 N4 C31 C32 14.87(18) . . . . ?
C42 N4 C31 C33 83.8(2) . . . . ?
C35 N4 C31 C33 -48.8(2) . . . . ?
Al1 N4 C31 C33 -168.09(15) . . . . ?
N4 C31 C32 N5 -6.4(3) . . . . ?
C33 C31 C32 N5 176.67(18) . . . . ?
N4 C31 C32 C34 174.51(17) . . . . ?
C33 C31 C32 C34 -2.4(3) . . . . ?
C38 N5 C32 C31 149.11(18) . . . . ?
Al1 N5 C32 C31 -7.0(2) . . . . ?
C38 N5 C32 C34 -31.8(2) . . . . ?
Al1 N5 C32 C34 172.16(15) . . . . ?
C31 N4 C35 C37 -35.5(2) . . . . ?
C42 N4 C35 C37 -167.31(15) . . . . ?
Al1 N4 C35 C37 82.13(16) . . . . ?
C31 N4 C35 C36 93.7(2) . . . . ?
C42 N4 C35 C36 -38.1(2) . . . . ?
Al1 N4 C35 C36 -148.69(16) . . . . ?
C32 N5 C38 C39 168.38(16) . . . . ?
Al1 N5 C38 C39 -39.4(2) . . . . ?
C32 N5 C38 C40 -69.4(2) . . . . ?
Al1 N5 C38 C40 82.76(19) . . . . ?
P1 C30 C41 C42 151.83(16) . . . . ?
Al1 C30 C41 C42 -14.0(2) . . . . ?
P1 C30 C41 C43 -30.2(3) . . . . ?
Al1 C30 C41 C43 163.96(14) . . . . ?
C30 C41 C42 N4 -4.6(3) . . . . ?
C43 C41 C42 N4 177.43(16) . . . . ?
C30 C41 C42 C45 171.12(18) . . . . ?
C43 C41 C42 C45 -6.8(3) . . . . ?
C31 N4 C42 C41 130.11(17) . . . . ?
C35 N4 C42 C41 -96.10(19) . . . . ?
Al1 N4 C42 C41 19.04(18) . . . . ?
C31 N4 C42 C45 -46.0(2) . . . . ?
C35 N4 C42 C45 87.81(19) . . . . ?
Al1 N4 C42 C45 -157.06(14) . . . . ?
C42 C41 C43 C44 103.4(2) . . . . ?
C30 C41 C43 C44 -74.6(2) . . . . ?
C41 C42 C45 C46 -80.8(2) . . . . ?
N4 C42 C45 C46 94.9(2) . . . . ?

_refine_diff_density_max         0.440
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 2441060'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2025-04-04 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C62 H101 Al N5 O P Si'
_chemical_formula_moiety         'C58 H93 Al N5 P Si, C4 H8 O'
_chemical_formula_weight         1018.51
_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                   12.0584(9)
_cell_length_b                   13.9968(9)
_cell_length_c                   18.0629(13)
_cell_angle_alpha                90.561(2)
_cell_angle_beta                 92.765(2)
_cell_angle_gamma                98.516(2)
_cell_volume                     3011.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9442
_cell_measurement_theta_min      2.3985
_cell_measurement_theta_max      23.142
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6903
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.9261
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.990
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      193(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 700'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS'
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_diffrn_source_current           0.6
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEX II'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker QUAZAR'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_measurement_details      
;<Phi   scan: start=   0.1; len= 359.8; end= 359.9 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  10.236 deg omega= 285.627 deg chi=  23.000 deg] 
measure for 20.0 seconds; frame angle 0.70 degrees, wavelength=0.71073>
<Phi   scan: start=   0.1; len= 359.8; end= 359.9 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  10.236 deg omega=  14.885 deg chi= -57.063 deg] 
measure for 20.0 seconds; frame angle 0.70 degrees, wavelength=0.71073>
<Phi   scan: start=   0.1; len= 359.8; end= 359.9 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  10.236 deg omega=   7.187 deg chi= -23.000 deg] 
measure for 20.0 seconds; frame angle 0.70 degrees, wavelength=0.71073>
<Omega scan: start=  15.9; len= 114.1; end= 130.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  10.236 deg phi= 240.000 deg chi= -54.740 deg] 
measure for 20.0 seconds; frame angle 0.70 degrees, wavelength=0.71073>
<Omega scan: start= 308.6; len=  75.6; end= 384.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  10.236 deg phi=  60.000 deg chi=  64.875 deg] 
measure for 20.0 seconds; frame angle 0.70 degrees, wavelength=0.71073>
<Omega scan: start=  15.9; len= 114.1; end= 130.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  10.236 deg phi= 180.000 deg chi= -54.740 deg] 
measure for 20.0 seconds; frame angle 0.70 degrees, wavelength=0.71073>
<Omega scan: start=  15.9; len= 114.1; end= 130.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  10.236 deg phi=  60.001 deg chi= -54.740 deg] 
measure for 20.0 seconds; frame angle 0.70 degrees, wavelength=0.71073>
<Omega scan: start= 308.6; len=  75.6; end= 384.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  10.236 deg phi= 180.000 deg chi=  64.875 deg] 
measure for 20.0 seconds; frame angle 0.70 degrees, wavelength=0.71073>
;
_diffrn_measurement_bruker_total_exposure_time 44941.028514
_diffrn_reflns_number            91728
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_theta_min         2.001
_diffrn_reflns_theta_max         26.443
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_reduction_process narrow-frame
_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
_diffrn_reflns_bruker_av_norm_I  120.725
_diffrn_reflns_bruker_number_gt  37422
_reflns_number_total             12350
_reflns_number_gt                7515
_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       'APEX 2'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT (2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL, XP (G. Sheldrick)'
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_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)+(0.1005P)²+1.2333P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12350
_refine_ls_number_parameters     755
_refine_ls_number_restraints     464
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.2024
_refine_ls_wR_factor_gt          0.1736
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.073
_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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_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.
;
_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 0.54740(6) 0.71625(5) 0.75306(4) 0.02657(19) Uani 1 1 d . . . . .
Si1 Si 0.41694(7) 0.56738(6) 0.79380(5) 0.0371(2) Uani 1 1 d . . . . .
Al1 Al 0.74284(7) 0.90514(6) 0.77060(5) 0.0319(2) Uani 1 1 d . . . . .
N1 N 0.6716(2) 0.93134(17) 0.67801(14) 0.0317(6) Uani 1 1 d . . . . .
N2 N 0.50246(19) 0.60161(16) 0.72098(14) 0.0297(5) Uani 1 1 d . . . . .
N3 N 0.4670(2) 0.68391(17) 0.82565(14) 0.0342(6) Uani 1 1 d . . . . .
N4 N 0.7278(2) 0.98605(19) 0.85039(16) 0.0442(7) Uani 1 1 d . . . . .
N5 N 0.8418(2) 0.59986(18) 0.87258(14) 0.0368(6) Uani 1 1 d . . . . .
C1 C 0.5042(2) 0.8053(2) 0.69537(17) 0.0297(6) Uani 1 1 d D . . . .
C2 C 0.5645(2) 0.8874(2) 0.66484(17) 0.0329(7) Uani 1 1 d D . . . .
C3 C 0.4793(4) 0.9366(3) 0.6185(3) 0.0376(11) Uani 0.775(5) 1 d D U P A 1
H3 H 0.502342 1.007153 0.610217 0.045 Uiso 0.775(5) 1 calc R U P A 1
C4 C 0.4457(4) 0.8752(3) 0.5479(3) 0.0439(11) Uani 0.775(5) 1 d D U P A 1
H4A H 0.512638 0.862041 0.522128 0.053 Uiso 0.775(5) 1 calc R U P A 1
H4B H 0.397287 0.907298 0.513334 0.053 Uiso 0.775(5) 1 calc R U P A 1
C5 C 0.3805(4) 0.7811(4) 0.5781(3) 0.0484(13) Uani 0.775(5) 1 d D U P A 1
H5A H 0.302433 0.769123 0.556840 0.058 Uiso 0.775(5) 1 calc R U P A 1
H5B H 0.418132 0.724703 0.567183 0.058 Uiso 0.775(5) 1 calc R U P A 1
C6 C 0.3834(4) 0.8020(4) 0.6624(4) 0.0391(12) Uani 0.775(5) 1 d D U P A 1
H6 H 0.324504 0.760724 0.689748 0.047 Uiso 0.775(5) 1 calc R U P A 1
C7 C 0.3733(4) 0.9112(3) 0.6621(3) 0.0410(11) Uani 0.775(5) 1 d D U P A 1
H7A H 0.304438 0.925345 0.634962 0.049 Uiso 0.775(5) 1 calc R U P A 1
H7B H 0.380173 0.940995 0.712335 0.049 Uiso 0.775(5) 1 calc R U P A 1
C3' C 0.4887(12) 0.9074(10) 0.5966(8) 0.039(2) Uani 0.225(5) 1 d D U P A 2
H3' H 0.528737 0.942737 0.555506 0.046 Uiso 0.225(5) 1 calc R U P A 2
C4' C 0.4043(12) 0.9611(10) 0.6343(9) 0.043(2) Uani 0.225(5) 1 d D U P A 2
H4C H 0.358653 0.992393 0.597422 0.052 Uiso 0.225(5) 1 calc R U P A 2
H4D H 0.442817 1.010724 0.670025 0.052 Uiso 0.225(5) 1 calc R U P A 2
C5' C 0.3318(13) 0.8797(11) 0.6741(10) 0.042(2) Uani 0.225(5) 1 d D U P A 2
H5C H 0.334489 0.892323 0.728243 0.051 Uiso 0.225(5) 1 calc R U P A 2
H5D H 0.252684 0.871595 0.654703 0.051 Uiso 0.225(5) 1 calc R U P A 2
C6' C 0.3869(13) 0.7909(15) 0.6559(13) 0.040(2) Uani 0.225(5) 1 d D U P A 2
H6' H 0.339944 0.727163 0.664369 0.048 Uiso 0.225(5) 1 calc R U P A 2
C7' C 0.4150(14) 0.8112(12) 0.5736(9) 0.040(2) Uani 0.225(5) 1 d D U P A 2
H7C H 0.457443 0.763394 0.551827 0.048 Uiso 0.225(5) 1 calc R U P A 2
H7D H 0.348576 0.819300 0.541189 0.048 Uiso 0.225(5) 1 calc R U P A 2
C8 C 0.2639(3) 0.5403(3) 0.7696(3) 0.0617(11) Uani 1 1 d . . . . .
H8A H 0.222405 0.536029 0.815086 0.093 Uiso 1 1 calc R U . . .
H8B H 0.247494 0.478668 0.742158 0.093 Uiso 1 1 calc R U . . .
H8C H 0.240947 0.591917 0.738773 0.093 Uiso 1 1 calc R U . . .
C9 C 0.4562(3) 0.4682(2) 0.8512(2) 0.0525(10) Uani 1 1 d . . . . .
H9A H 0.537461 0.479136 0.862496 0.079 Uiso 1 1 calc R U . . .
H9B H 0.435329 0.406707 0.824032 0.079 Uiso 1 1 calc R U . . .
H9C H 0.416789 0.466107 0.897431 0.079 Uiso 1 1 calc R U . . .
C10 C 0.5153(3) 0.5481(2) 0.65133(18) 0.0367(7) Uani 1 1 d . . . . .
C11 C 0.5503(3) 0.4498(2) 0.6705(2) 0.0478(9) Uani 1 1 d . . . . .
H11A H 0.621478 0.459863 0.700006 0.072 Uiso 1 1 calc R U . . .
H11B H 0.559421 0.414393 0.624658 0.072 Uiso 1 1 calc R U . . .
H11C H 0.492193 0.412508 0.699012 0.072 Uiso 1 1 calc R U . . .
C12 C 0.4015(3) 0.5279(3) 0.6070(2) 0.0589(11) Uani 1 1 d . . . . .
H12A H 0.347232 0.486745 0.635904 0.088 Uiso 1 1 calc R U . . .
H12B H 0.411082 0.495078 0.560068 0.088 Uiso 1 1 calc R U . . .
H12C H 0.373895 0.589134 0.596811 0.088 Uiso 1 1 calc R U . . .
C13 C 0.6033(3) 0.6059(2) 0.60540(18) 0.0401(8) Uani 1 1 d . . . . .
H13A H 0.579091 0.667567 0.592143 0.060 Uiso 1 1 calc R U . . .
H13B H 0.612454 0.569232 0.560151 0.060 Uiso 1 1 calc R U . . .
H13C H 0.674979 0.618009 0.634309 0.060 Uiso 1 1 calc R U . . .
C14 C 0.4321(3) 0.7388(2) 0.88932(19) 0.0453(8) Uani 1 1 d . . . . .
C15 C 0.3407(3) 0.7978(3) 0.8641(3) 0.0644(11) Uani 1 1 d . . . . .
H15A H 0.370075 0.844695 0.827310 0.097 Uiso 1 1 calc R U . . .
H15B H 0.317404 0.832165 0.906902 0.097 Uiso 1 1 calc R U . . .
H15C H 0.276050 0.754520 0.842029 0.097 Uiso 1 1 calc R U . . .
C16 C 0.5315(3) 0.8007(3) 0.9264(2) 0.0541(10) Uani 1 1 d . . . . .
H16A H 0.584108 0.759519 0.946826 0.081 Uiso 1 1 calc R U . . .
H16B H 0.506636 0.838796 0.966465 0.081 Uiso 1 1 calc R U . . .
H16C H 0.568940 0.844223 0.890040 0.081 Uiso 1 1 calc R U . . .
C17 C 0.3820(4) 0.6647(3) 0.9458(2) 0.0634(11) Uani 1 1 d . . . . .
H17A H 0.316990 0.623020 0.922400 0.095 Uiso 1 1 calc R U . . .
H17B H 0.358299 0.698780 0.988538 0.095 Uiso 1 1 calc R U . . .
H17C H 0.438789 0.625133 0.962262 0.095 Uiso 1 1 calc R U . . .
C18 C 0.7262(2) 0.9887(2) 0.61939(17) 0.0322(7) Uani 1 1 d . . . . .
C19 C 0.7549(2) 0.9420(2) 0.55516(17) 0.0353(7) Uani 1 1 d . . . . .
C20 C 0.8172(3) 0.9958(3) 0.50219(19) 0.0453(8) Uani 1 1 d . . . . .
H20 H 0.837547 0.964420 0.459097 0.054 Uiso 1 1 calc R U . . .
C21 C 0.8492(3) 1.0942(3) 0.5122(2) 0.0484(9) Uani 1 1 d . . . . .
H21 H 0.890892 1.130304 0.475863 0.058 Uiso 1 1 calc R U . . .
C22 C 0.8210(3) 1.1392(2) 0.5741(2) 0.0441(9) Uani 1 1 d . . . . .
H22 H 0.843584 1.206950 0.579916 0.053 Uiso 1 1 calc R U . . .
C23 C 0.7600(3) 1.0896(2) 0.62937(19) 0.0377(8) Uani 1 1 d . . . . .
C24 C 0.7286(3) 0.8334(2) 0.54295(19) 0.0405(8) Uani 1 1 d . . . . .
H24 H 0.664080 0.809029 0.573868 0.049 Uiso 1 1 calc R U . . .
C25 C 0.8295(3) 0.7865(3) 0.5708(3) 0.0606(11) Uani 1 1 d . . . . .
H25A H 0.895785 0.813235 0.544341 0.091 Uiso 1 1 calc R U . . .
H25B H 0.813347 0.716556 0.561953 0.091 Uiso 1 1 calc R U . . .
H25C H 0.843792 0.799830 0.624093 0.091 Uiso 1 1 calc R U . . .
C26 C 0.6951(4) 0.8025(3) 0.4632(2) 0.0709(12) Uani 1 1 d . . . . .
H26A H 0.637436 0.839463 0.443858 0.106 Uiso 1 1 calc R U . . .
H26B H 0.665324 0.733401 0.461133 0.106 Uiso 1 1 calc R U . . .
H26C H 0.761043 0.814612 0.433039 0.106 Uiso 1 1 calc R U . . .
C27 C 0.7362(3) 1.1468(2) 0.6964(2) 0.0485(9) Uani 1 1 d . . . . .
H27 H 0.706188 1.100062 0.734660 0.058 Uiso 1 1 calc R U . . .
C28 C 0.6455(4) 1.2098(3) 0.6760(3) 0.0738(14) Uani 1 1 d . . . . .
H28A H 0.672697 1.255989 0.638148 0.111 Uiso 1 1 calc R U . . .
H28B H 0.628714 1.245101 0.720266 0.111 Uiso 1 1 calc R U . . .
H28C H 0.577203 1.168634 0.656671 0.111 Uiso 1 1 calc R U . . .
C29 C 0.8418(4) 1.2089(3) 0.7302(3) 0.0707(12) Uani 1 1 d . . . . .
H29A H 0.898684 1.167620 0.742691 0.106 Uiso 1 1 calc R U . . .
H29B H 0.823286 1.241613 0.775136 0.106 Uiso 1 1 calc R U . . .
H29C H 0.871048 1.257112 0.694300 0.106 Uiso 1 1 calc R U . . .
C30 C 0.6886(2) 0.76118(19) 0.77281(15) 0.0260(6) Uani 1 1 d . . . . .
C31 C 0.7826(2) 0.7170(2) 0.78267(15) 0.0277(6) Uani 1 1 d . . . . .
C32 C 0.8967(2) 0.7789(2) 0.77767(16) 0.0322(7) Uani 1 1 d . . . . .
C33 C 0.8982(2) 0.8751(2) 0.76846(17) 0.0346(7) Uani 1 1 d . . . . .
C34 C 1.0030(3) 0.7313(2) 0.77823(19) 0.0427(8) Uani 1 1 d . . . . .
H34A H 1.060885 0.768525 0.812217 0.051 Uiso 1 1 calc R U . . .
H34B H 0.985825 0.665291 0.797911 0.051 Uiso 1 1 calc R U . . .
C35 C 1.0506(3) 0.7251(3) 0.7020(2) 0.0544(10) Uani 1 1 d . . . . .
H35A H 0.994461 0.687068 0.668289 0.082 Uiso 1 1 calc R U . . .
H35B H 1.118212 0.693989 0.706140 0.082 Uiso 1 1 calc R U . . .
H35C H 1.069711 0.790326 0.682652 0.082 Uiso 1 1 calc R U . . .
C36 C 1.0073(3) 0.9436(2) 0.7631(2) 0.0451(8) Uani 1 1 d . . . . .
H36A H 1.070903 0.908488 0.775995 0.054 Uiso 1 1 calc R U . . .
H36B H 1.009399 0.996817 0.799949 0.054 Uiso 1 1 calc R U . . .
C37 C 1.0227(3) 0.9869(3) 0.6859(2) 0.0536(10) Uani 1 1 d . . . . .
H37A H 1.020096 0.934653 0.649000 0.080 Uiso 1 1 calc R U . . .
H37B H 1.095449 1.028687 0.685382 0.080 Uiso 1 1 calc R U . . .
H37C H 0.962437 1.024924 0.673883 0.080 Uiso 1 1 calc R U . . .
C38 C 0.7786(2) 0.6090(2) 0.80099(16) 0.0303(7) Uani 1 1 d . . . . .
H38 H 0.698492 0.580411 0.806634 0.036 Uiso 1 1 calc R U . . .
C39 C 0.8222(2) 0.5572(2) 0.74006(17) 0.0321(7) Uani 1 1 d . . . . .
C40 C 0.8529(3) 0.5167(2) 0.68875(19) 0.0356(7) Uani 1 1 d . . . . .
C41 C 0.8950(3) 0.4654(2) 0.62815(18) 0.0360(7) Uani 1 1 d . . . . .
C42 C 1.0011(3) 0.4370(2) 0.6360(2) 0.0469(9) Uani 1 1 d . . . . .
H42 H 1.045893 0.451494 0.680489 0.056 Uiso 1 1 calc R U . . .
C43 C 1.0406(3) 0.3878(3) 0.5785(2) 0.0546(10) Uani 1 1 d . . . . .
H43 H 1.112425 0.367773 0.584152 0.066 Uiso 1 1 calc R U . . .
C44 C 0.9776(3) 0.3672(2) 0.5132(2) 0.0497(9) Uani 1 1 d . . . . .
H44 H 1.006015 0.333922 0.473894 0.060 Uiso 1 1 calc R U . . .
C45 C 0.8735(3) 0.3952(2) 0.5054(2) 0.0492(9) Uani 1 1 d . . . . .
H45 H 0.829662 0.381458 0.460362 0.059 Uiso 1 1 calc R U . . .
C46 C 0.8324(3) 0.4431(2) 0.56239(19) 0.0428(8) Uani 1 1 d . . . . .
H46 H 0.759624 0.461154 0.556536 0.051 Uiso 1 1 calc R U . . .
C47 C 0.8671(3) 0.5026(2) 0.8937(2) 0.0469(9) Uani 1 1 d . . . . .
H47 H 0.876587 0.504556 0.949013 0.056 Uiso 1 1 calc R U . . .
C48 C 0.9791(4) 0.4839(3) 0.8665(2) 0.0728(13) Uani 1 1 d . . . . .
H48A H 0.976165 0.483591 0.812175 0.109 Uiso 1 1 calc R U . . .
H48B H 0.995044 0.421157 0.884209 0.109 Uiso 1 1 calc R U . . .
H48C H 1.038471 0.534912 0.885519 0.109 Uiso 1 1 calc R U . . .
C49 C 0.7740(4) 0.4186(2) 0.8750(2) 0.0582(11) Uani 1 1 d . . . . .
H49A H 0.704614 0.430970 0.896931 0.087 Uiso 1 1 calc R U . . .
H49B H 0.795819 0.358859 0.895060 0.087 Uiso 1 1 calc R U . . .
H49C H 0.761701 0.411826 0.821084 0.087 Uiso 1 1 calc R U . . .
C50 C 0.8138(3) 0.6597(2) 0.93392(18) 0.0441(8) Uani 1 1 d . . . . .
H50 H 0.785143 0.716708 0.911050 0.053 Uiso 1 1 calc R U . . .
C51 C 0.7217(4) 0.6118(3) 0.9825(2) 0.0610(11) Uani 1 1 d . . . . .
H51A H 0.654864 0.586616 0.951214 0.091 Uiso 1 1 calc R U . . .
H51B H 0.702595 0.659410 1.018028 0.091 Uiso 1 1 calc R U . . .
H51C H 0.748488 0.558490 1.009447 0.091 Uiso 1 1 calc R U . . .
C52 C 0.9213(4) 0.6995(4) 0.9799(2) 0.0779(14) Uani 1 1 d . . . . .
H52A H 0.953921 0.645786 1.002205 0.117 Uiso 1 1 calc R U . . .
H52B H 0.903355 0.742731 1.019104 0.117 Uiso 1 1 calc R U . . .
H52C H 0.975377 0.735353 0.947686 0.117 Uiso 1 1 calc R U . . .
C53 C 0.6323(3) 1.0324(3) 0.8757(2) 0.0523(9) Uani 1 1 d . . . . .
H53 H 0.606762 0.999265 0.922049 0.063 Uiso 1 1 calc R U . . .
C54 C 0.5345(3) 1.0151(3) 0.8191(2) 0.0558(10) Uani 1 1 d . . . . .
H54A H 0.552685 1.053731 0.775161 0.084 Uiso 1 1 calc R U . . .
H54B H 0.467631 1.033882 0.840506 0.084 Uiso 1 1 calc R U . . .
H54C H 0.519959 0.946442 0.804945 0.084 Uiso 1 1 calc R U . . .
C55 C 0.6584(4) 1.1416(3) 0.8943(3) 0.0713(13) Uani 1 1 d . . . . .
H55A H 0.705497 1.151647 0.940336 0.107 Uiso 1 1 calc R U . . .
H55B H 0.588114 1.167248 0.900680 0.107 Uiso 1 1 calc R U . . .
H55C H 0.698327 1.175071 0.853845 0.107 Uiso 1 1 calc R U . . .
C56 C 0.8200(4) 0.9882(3) 0.9101(2) 0.0585(10) Uani 1 1 d . . . . .
H56 H 0.866677 0.938932 0.894362 0.070 Uiso 1 1 calc R U . . .
C57 C 0.7815(4) 0.9577(4) 0.9877(2) 0.0782(14) Uani 1 1 d . . . . .
H57A H 0.734262 1.003092 1.006037 0.117 Uiso 1 1 calc R U . . .
H57B H 0.847430 0.958030 1.021681 0.117 Uiso 1 1 calc R U . . .
H57C H 0.738483 0.892516 0.984628 0.117 Uiso 1 1 calc R U . . .
C58 C 0.9006(4) 1.0829(3) 0.9186(3) 0.0818(14) Uani 1 1 d . . . . .
H58A H 0.917811 1.108433 0.869436 0.123 Uiso 1 1 calc R U . . .
H58B H 0.970023 1.071442 0.945127 0.123 Uiso 1 1 calc R U . . .
H58C H 0.865602 1.129809 0.946604 0.123 Uiso 1 1 calc R U . . .
C59 C 0.3417(8) 0.2068(8) 0.7570(6) 0.100(2) Uani 0.750(9) 1 d D U P B 1
H59A H 0.422980 0.227171 0.768077 0.120 Uiso 0.750(9) 1 calc R U P B 1
H59B H 0.331598 0.152271 0.720806 0.120 Uiso 0.750(9) 1 calc R U P B 1
C60 C 0.2846(8) 0.1791(7) 0.8245(5) 0.103(2) Uani 0.750(9) 1 d D U P B 1
H60A H 0.328950 0.208400 0.868693 0.124 Uiso 0.750(9) 1 calc R U P B 1
H60B H 0.272182 0.108023 0.829438 0.124 Uiso 0.750(9) 1 calc R U P B 1
C61 C 0.1741(7) 0.2174(8) 0.8156(5) 0.0988(19) Uani 0.750(9) 1 d D U P B 1
H61A H 0.110619 0.164263 0.819137 0.119 Uiso 0.750(9) 1 calc R U P B 1
H61B H 0.168740 0.266237 0.854821 0.119 Uiso 0.750(9) 1 calc R U P B 1
C62 C 0.1712(7) 0.2604(6) 0.7436(6) 0.097(2) Uani 0.750(9) 1 d D U P B 1
H62A H 0.132750 0.318163 0.744346 0.116 Uiso 0.750(9) 1 calc R U P B 1
H62B H 0.132228 0.213664 0.705945 0.116 Uiso 0.750(9) 1 calc R U P B 1
O1 O 0.2896(5) 0.2868(4) 0.7281(3) 0.0962(16) Uani 0.750(9) 1 d D U P B 1
C59' C 0.314(2) 0.205(2) 0.7389(16) 0.101(3) Uani 0.250(9) 1 d D U P B 2
H59C H 0.317474 0.165608 0.693289 0.121 Uiso 0.250(9) 1 calc R U P B 2
H59D H 0.390154 0.240989 0.751134 0.121 Uiso 0.250(9) 1 calc R U P B 2
C60' C 0.277(2) 0.1441(17) 0.7990(15) 0.101(3) Uani 0.250(9) 1 d D U P B 2
H60C H 0.341606 0.136489 0.833537 0.121 Uiso 0.250(9) 1 calc R U P B 2
H60D H 0.242974 0.079357 0.779940 0.121 Uiso 0.250(9) 1 calc R U P B 2
C61' C 0.194(3) 0.1912(19) 0.8373(14) 0.099(3) Uani 0.250(9) 1 d D U P B 2
H61C H 0.121834 0.147035 0.837720 0.119 Uiso 0.250(9) 1 calc R U P B 2
H61D H 0.220804 0.206990 0.889280 0.119 Uiso 0.250(9) 1 calc R U P B 2
C62' C 0.178(2) 0.2765(16) 0.7997(15) 0.098(3) Uani 0.250(9) 1 d D U P B 2
H62C H 0.213860 0.334246 0.828797 0.117 Uiso 0.250(9) 1 calc R U P B 2
H62D H 0.097491 0.280143 0.791031 0.117 Uiso 0.250(9) 1 calc R U P B 2
O1' O 0.233(2) 0.2706(15) 0.7287(10) 0.104(2) Uani 0.250(9) 1 d D U P B 2


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 N3 1.694(3) . ?
P1 N2 1.702(2) . ?
P1 C30 1.744(3) . ?
P1 C1 1.754(3) . ?
Si1 N3 1.736(3) . ?
Si1 N2 1.738(3) . ?
Si1 C9 1.844(4) . ?
Si1 C8 1.859(4) . ?
Al1 N4 1.856(3) . ?
Al1 N1 1.907(3) . ?
Al1 C33 1.982(3) . ?
Al1 C30 2.026(3) . ?
N1 C2 1.354(4) . ?
N1 C18 1.458(4) . ?
N2 C10 1.484(4) . ?
N3 C14 1.489(4) . ?
N4 C53 1.492(5) . ?
N4 C56 1.507(5) . ?
N5 C50 1.465(4) . ?
N5 C38 1.485(4) . ?
N5 C47 1.488(4) . ?
C1 C2 1.399(4) . ?
C1 C6' 1.538(15) . ?
C1 C6 1.541(6) . ?
C2 C3 1.539(5) . ?
C2 C3' 1.552(14) . ?
C3 C7 1.533(7) . ?
C3 C4 1.535(6) . ?
C3 H3 1.0000 . ?
C4 C5 1.548(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.545(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.551(8) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C3' C4' 1.533(15) . ?
C3' C7' 1.541(16) . ?
C3' H3' 1.0000 . ?
C4' C5' 1.537(15) . ?
C4' H4C 0.9900 . ?
C4' H4D 0.9900 . ?
C5' C6' 1.53(2) . ?
C5' H5C 0.9900 . ?
C5' H5D 0.9900 . ?
C6' C7' 1.559(19) . ?
C6' H6' 1.0000 . ?
C7' H7C 0.9900 . ?
C7' H7D 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C13 1.521(5) . ?
C10 C11 1.535(4) . ?
C10 C12 1.542(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.496(5) . ?
C14 C15 1.527(5) . ?
C14 C17 1.541(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.409(4) . ?
C18 C23 1.418(4) . ?
C19 C20 1.401(4) . ?
C19 C24 1.518(4) . ?
C20 C21 1.381(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.360(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(4) . ?
C22 H22 0.9500 . ?
C23 C27 1.507(5) . ?
C24 C26 1.519(5) . ?
C24 C25 1.532(5) . ?
C24 H24 1.0000 . ?
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 C29 1.528(6) . ?
C27 C28 1.537(5) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.375(4) . ?
C31 C32 1.520(4) . ?
C31 C38 1.546(4) . ?
C32 C33 1.355(4) . ?
C32 C34 1.529(4) . ?
C33 C36 1.517(4) . ?
C34 C35 1.523(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.536(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.471(4) . ?
C38 H38 1.0000 . ?
C39 C40 1.185(4) . ?
C40 C41 1.455(5) . ?
C41 C46 1.384(5) . ?
C41 C42 1.396(4) . ?
C42 C43 1.383(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.370(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.375(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.517(5) . ?
C47 C49 1.523(5) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.530(5) . ?
C50 C52 1.534(5) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.513(5) . ?
C53 C55 1.544(5) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C58 1.525(6) . ?
C56 C57 1.542(6) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 O1 1.452(8) . ?
C59 C60 1.456(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.510(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.441(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 O1 1.461(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C59' C60' 1.431(15) . ?
C59' O1' 1.453(15) . ?
C59' H59C 0.9900 . ?
C59' H59D 0.9900 . ?
C60' C61' 1.477(18) . ?
C60' H60C 0.9900 . ?
C60' H60D 0.9900 . ?
C61' C62' 1.411(15) . ?
C61' H61C 0.9900 . ?
C61' H61D 0.9900 . ?
C62' O1' 1.474(15) . ?
C62' H62C 0.9900 . ?
C62' H62D 0.9900 . ?

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
N3 P1 N2 85.02(12) . . ?
N3 P1 C30 117.42(13) . . ?
N2 P1 C30 123.02(13) . . ?
N3 P1 C1 116.33(13) . . ?
N2 P1 C1 113.46(13) . . ?
C30 P1 C1 102.16(13) . . ?
N3 Si1 N2 82.69(12) . . ?
N3 Si1 C9 116.42(16) . . ?
N2 Si1 C9 116.01(15) . . ?
N3 Si1 C8 116.35(16) . . ?
N2 Si1 C8 116.07(17) . . ?
C9 Si1 C8 107.92(18) . . ?
N4 Al1 N1 117.36(12) . . ?
N4 Al1 C33 111.04(14) . . ?
N1 Al1 C33 116.93(12) . . ?
N4 Al1 C30 121.70(12) . . ?
N1 Al1 C30 98.17(11) . . ?
C33 Al1 C30 88.10(12) . . ?
C2 N1 C18 118.4(2) . . ?
C2 N1 Al1 116.45(19) . . ?
C18 N1 Al1 124.96(19) . . ?
C10 N2 P1 134.5(2) . . ?
C10 N2 Si1 129.11(19) . . ?
P1 N2 Si1 95.93(13) . . ?
C14 N3 P1 133.2(2) . . ?
C14 N3 Si1 129.7(2) . . ?
P1 N3 Si1 96.33(13) . . ?
C53 N4 C56 111.9(3) . . ?
C53 N4 Al1 132.9(2) . . ?
C56 N4 Al1 113.6(2) . . ?
C50 N5 C38 115.5(2) . . ?
C50 N5 C47 115.1(2) . . ?
C38 N5 C47 118.1(3) . . ?
C2 C1 C6' 106.5(7) . . ?
C2 C1 C6 104.6(3) . . ?
C2 C1 P1 131.4(2) . . ?
C6' C1 P1 121.1(7) . . ?
C6 C1 P1 123.9(3) . . ?
N1 C2 C1 131.5(3) . . ?
N1 C2 C3 121.0(3) . . ?
C1 C2 C3 106.8(3) . . ?
N1 C2 C3' 124.1(6) . . ?
C1 C2 C3' 103.2(6) . . ?
C7 C3 C4 100.4(4) . . ?
C7 C3 C2 101.3(3) . . ?
C4 C3 C2 107.9(3) . . ?
C7 C3 H3 115.1 . . ?
C4 C3 H3 115.1 . . ?
C2 C3 H3 115.1 . . ?
C3 C4 C5 102.7(4) . . ?
C3 C4 H4A 111.2 . . ?
C5 C4 H4A 111.2 . . ?
C3 C4 H4B 111.2 . . ?
C5 C4 H4B 111.2 . . ?
H4A C4 H4B 109.1 . . ?
C6 C5 C4 103.0(4) . . ?
C6 C5 H5A 111.2 . . ?
C4 C5 H5A 111.2 . . ?
C6 C5 H5B 111.2 . . ?
C4 C5 H5B 111.2 . . ?
H5A C5 H5B 109.1 . . ?
C1 C6 C5 109.6(5) . . ?
C1 C6 C7 100.7(4) . . ?
C5 C6 C7 100.0(4) . . ?
C1 C6 H6 114.9 . . ?
C5 C6 H6 114.9 . . ?
C7 C6 H6 114.9 . . ?
C3 C7 C6 92.8(4) . . ?
C3 C7 H7A 113.1 . . ?
C6 C7 H7A 113.1 . . ?
C3 C7 H7B 113.1 . . ?
C6 C7 H7B 113.1 . . ?
H7A C7 H7B 110.5 . . ?
C4' C3' C7' 101.6(11) . . ?
C4' C3' C2 100.2(11) . . ?
C7' C3' C2 107.4(10) . . ?
C4' C3' H3' 115.2 . . ?
C7' C3' H3' 115.2 . . ?
C2 C3' H3' 115.2 . . ?
C3' C4' C5' 102.6(11) . . ?
C3' C4' H4C 111.2 . . ?
C5' C4' H4C 111.2 . . ?
C3' C4' H4D 111.2 . . ?
C5' C4' H4D 111.2 . . ?
H4C C4' H4D 109.2 . . ?
C6' C5' C4' 102.7(11) . . ?
C6' C5' H5C 111.2 . . ?
C4' C5' H5C 111.2 . . ?
C6' C5' H5D 111.2 . . ?
C4' C5' H5D 111.2 . . ?
H5C C5' H5D 109.1 . . ?
C5' C6' C1 107.3(15) . . ?
C5' C6' C7' 100.4(13) . . ?
C1 C6' C7' 102.1(12) . . ?
C5' C6' H6' 115.1 . . ?
C1 C6' H6' 115.1 . . ?
C7' C6' H6' 115.1 . . ?
C3' C7' C6' 90.9(11) . . ?
C3' C7' H7C 113.5 . . ?
C6' C7' H7C 113.5 . . ?
C3' C7' H7D 113.5 . . ?
C6' C7' H7D 113.5 . . ?
H7C C7' H7D 110.8 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C13 110.1(2) . . ?
N2 C10 C11 109.2(3) . . ?
C13 C10 C11 110.1(3) . . ?
N2 C10 C12 109.8(3) . . ?
C13 C10 C12 110.5(3) . . ?
C11 C10 C12 107.2(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C16 110.5(3) . . ?
N3 C14 C15 110.6(3) . . ?
C16 C14 C15 112.0(3) . . ?
N3 C14 C17 107.5(3) . . ?
C16 C14 C17 108.2(3) . . ?
C15 C14 C17 107.9(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 119.6(3) . . ?
C19 C18 N1 119.5(3) . . ?
C23 C18 N1 120.6(3) . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 C24 117.7(3) . . ?
C18 C19 C24 122.7(3) . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 122.4(3) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C22 C23 C18 118.0(3) . . ?
C22 C23 C27 117.7(3) . . ?
C18 C23 C27 124.3(3) . . ?
C19 C24 C26 114.2(3) . . ?
C19 C24 C25 109.3(3) . . ?
C26 C24 C25 110.3(3) . . ?
C19 C24 H24 107.6 . . ?
C26 C24 H24 107.6 . . ?
C25 C24 H24 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 112.3(3) . . ?
C23 C27 C28 110.0(3) . . ?
C29 C27 C28 110.5(3) . . ?
C23 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 P1 132.6(2) . . ?
C31 C30 Al1 106.59(19) . . ?
P1 C30 Al1 120.33(15) . . ?
C30 C31 C32 118.0(2) . . ?
C30 C31 C38 123.6(2) . . ?
C32 C31 C38 118.4(2) . . ?
C33 C32 C31 117.2(3) . . ?
C33 C32 C34 122.7(3) . . ?
C31 C32 C34 119.9(3) . . ?
C32 C33 C36 121.7(3) . . ?
C32 C33 Al1 109.2(2) . . ?
C36 C33 Al1 129.0(2) . . ?
C35 C34 C32 113.5(3) . . ?
C35 C34 H34A 108.9 . . ?
C32 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C32 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 C37 113.2(3) . . ?
C33 C36 H36A 108.9 . . ?
C37 C36 H36A 108.9 . . ?
C33 C36 H36B 108.9 . . ?
C37 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 N5 112.1(2) . . ?
C39 C38 C31 110.4(2) . . ?
N5 C38 C31 109.4(2) . . ?
C39 C38 H38 108.2 . . ?
N5 C38 H38 108.2 . . ?
C31 C38 H38 108.2 . . ?
C40 C39 C38 176.7(3) . . ?
C39 C40 C41 177.1(3) . . ?
C46 C41 C42 118.4(3) . . ?
C46 C41 C40 121.8(3) . . ?
C42 C41 C40 119.7(3) . . ?
C43 C42 C41 119.6(4) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C44 C43 C42 121.1(3) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C45 C44 C43 119.4(3) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 120.2(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 121.2(3) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
N5 C47 C48 111.9(3) . . ?
N5 C47 C49 115.7(3) . . ?
C48 C47 C49 111.9(3) . . ?
N5 C47 H47 105.5 . . ?
C48 C47 H47 105.5 . . ?
C49 C47 H47 105.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N5 C50 C51 115.5(3) . . ?
N5 C50 C52 109.4(3) . . ?
C51 C50 C52 111.9(3) . . ?
N5 C50 H50 106.5 . . ?
C51 C50 H50 106.5 . . ?
C52 C50 H50 106.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4 C53 C54 110.3(3) . . ?
N4 C53 C55 116.2(3) . . ?
C54 C53 C55 108.9(3) . . ?
N4 C53 H53 107.0 . . ?
C54 C53 H53 107.0 . . ?
C55 C53 H53 107.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N4 C56 C58 115.5(3) . . ?
N4 C56 C57 115.7(3) . . ?
C58 C56 C57 108.1(4) . . ?
N4 C56 H56 105.5 . . ?
C58 C56 H56 105.5 . . ?
C57 C56 H56 105.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O1 C59 C60 105.2(6) . . ?
O1 C59 H59A 110.7 . . ?
C60 C59 H59A 110.7 . . ?
O1 C59 H59B 110.7 . . ?
C60 C59 H59B 110.7 . . ?
H59A C59 H59B 108.8 . . ?
C59 C60 C61 104.7(6) . . ?
C59 C60 H60A 110.8 . . ?
C61 C60 H60A 110.8 . . ?
C59 C60 H60B 110.8 . . ?
C61 C60 H60B 110.8 . . ?
H60A C60 H60B 108.9 . . ?
C62 C61 C60 106.6(6) . . ?
C62 C61 H61A 110.4 . . ?
C60 C61 H61A 110.4 . . ?
C62 C61 H61B 110.4 . . ?
C60 C61 H61B 110.4 . . ?
H61A C61 H61B 108.6 . . ?
C61 C62 O1 104.0(6) . . ?
C61 C62 H62A 111.0 . . ?
O1 C62 H62A 111.0 . . ?
C61 C62 H62B 111.0 . . ?
O1 C62 H62B 111.0 . . ?
H62A C62 H62B 109.0 . . ?
C59 O1 C62 103.8(6) . . ?
C60' C59' O1' 105.8(14) . . ?
C60' C59' H59C 110.6 . . ?
O1' C59' H59C 110.6 . . ?
C60' C59' H59D 110.6 . . ?
O1' C59' H59D 110.6 . . ?
H59C C59' H59D 108.7 . . ?
C59' C60' C61' 107.2(13) . . ?
C59' C60' H60C 110.3 . . ?
C61' C60' H60C 110.3 . . ?
C59' C60' H60D 110.3 . . ?
C61' C60' H60D 110.3 . . ?
H60C C60' H60D 108.5 . . ?
C62' C61' C60' 108.7(12) . . ?
C62' C61' H61C 109.9 . . ?
C60' C61' H61C 109.9 . . ?
C62' C61' H61D 109.9 . . ?
C60' C61' H61D 109.9 . . ?
H61C C61' H61D 108.3 . . ?
C61' C62' O1' 105.5(14) . . ?
C61' C62' H62C 110.6 . . ?
O1' C62' H62C 110.6 . . ?
C61' C62' H62D 110.6 . . ?
O1' C62' H62D 110.6 . . ?
H62C C62' H62D 108.8 . . ?
C59' O1' C62' 107.1(15) . . ?

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
N3 P1 N2 C10 173.9(3) . . . . ?
C30 P1 N2 C10 -66.5(3) . . . . ?
C1 P1 N2 C10 57.3(3) . . . . ?
N3 P1 N2 Si1 1.23(12) . . . . ?
C30 P1 N2 Si1 120.87(14) . . . . ?
C1 P1 N2 Si1 -115.36(14) . . . . ?
N3 Si1 N2 C10 -174.4(3) . . . . ?
C9 Si1 N2 C10 69.7(3) . . . . ?
C8 Si1 N2 C10 -58.6(3) . . . . ?
N3 Si1 N2 P1 -1.20(12) . . . . ?
C9 Si1 N2 P1 -117.09(16) . . . . ?
C8 Si1 N2 P1 114.61(17) . . . . ?
N2 P1 N3 C14 -171.5(3) . . . . ?
C30 P1 N3 C14 63.7(3) . . . . ?
C1 P1 N3 C14 -57.7(3) . . . . ?
N2 P1 N3 Si1 -1.23(12) . . . . ?
C30 P1 N3 Si1 -126.04(14) . . . . ?
C1 P1 N3 Si1 112.52(14) . . . . ?
N2 Si1 N3 C14 172.0(3) . . . . ?
C9 Si1 N3 C14 -72.6(3) . . . . ?
C8 Si1 N3 C14 56.4(3) . . . . ?
N2 Si1 N3 P1 1.21(12) . . . . ?
C9 Si1 N3 P1 116.68(17) . . . . ?
C8 Si1 N3 P1 -114.32(19) . . . . ?
N1 Al1 N4 C53 39.3(3) . . . . ?
C33 Al1 N4 C53 177.5(3) . . . . ?
C30 Al1 N4 C53 -81.2(3) . . . . ?
N1 Al1 N4 C56 -156.4(2) . . . . ?
C33 Al1 N4 C56 -18.2(3) . . . . ?
C30 Al1 N4 C56 83.1(3) . . . . ?
N3 P1 C1 C2 135.1(3) . . . . ?
N2 P1 C1 C2 -128.6(3) . . . . ?
C30 P1 C1 C2 5.9(3) . . . . ?
N3 P1 C1 C6' -58.2(12) . . . . ?
N2 P1 C1 C6' 38.1(12) . . . . ?
C30 P1 C1 C6' 172.6(12) . . . . ?
N3 P1 C1 C6 -49.7(5) . . . . ?
N2 P1 C1 C6 46.5(5) . . . . ?
C30 P1 C1 C6 -179.0(4) . . . . ?
C18 N1 C2 C1 154.6(3) . . . . ?
Al1 N1 C2 C1 -21.1(4) . . . . ?
C18 N1 C2 C3 -36.7(4) . . . . ?
Al1 N1 C2 C3 147.6(3) . . . . ?
C18 N1 C2 C3' -10.6(8) . . . . ?
Al1 N1 C2 C3' 173.7(7) . . . . ?
C6' C1 C2 N1 -178.6(11) . . . . ?
C6 C1 C2 N1 173.7(4) . . . . ?
P1 C1 C2 N1 -10.4(6) . . . . ?
C6 C1 C2 C3 3.8(5) . . . . ?
P1 C1 C2 C3 179.6(3) . . . . ?
C6' C1 C2 C3' -11.1(12) . . . . ?
P1 C1 C2 C3' 157.0(6) . . . . ?
N1 C2 C3 C7 -139.5(3) . . . . ?
C1 C2 C3 C7 31.8(4) . . . . ?
N1 C2 C3 C4 115.6(4) . . . . ?
C1 C2 C3 C4 -73.2(4) . . . . ?
C7 C3 C4 C5 -38.4(4) . . . . ?
C2 C3 C4 C5 67.2(4) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C2 C1 C6 C5 67.1(5) . . . . ?
P1 C1 C6 C5 -109.1(4) . . . . ?
C2 C1 C6 C7 -37.7(5) . . . . ?
P1 C1 C6 C7 146.1(3) . . . . ?
C4 C5 C6 C1 -69.2(5) . . . . ?
C4 C5 C6 C7 36.1(5) . . . . ?
C4 C3 C7 C6 59.4(4) . . . . ?
C2 C3 C7 C6 -51.4(4) . . . . ?
C1 C6 C7 C3 54.0(5) . . . . ?
C5 C6 C7 C3 -58.3(4) . . . . ?
N1 C2 C3' C4' -109.7(8) . . . . ?
C1 C2 C3' C4' 81.6(9) . . . . ?
N1 C2 C3' C7' 144.6(8) . . . . ?
C1 C2 C3' C7' -24.1(11) . . . . ?
C7' C3' C4' C5' 36.8(15) . . . . ?
C2 C3' C4' C5' -73.5(13) . . . . ?
C3' C4' C5' C6' 1.8(16) . . . . ?
C4' C5' C6' C1 67.1(16) . . . . ?
C4' C5' C6' C7' -39.2(15) . . . . ?
C2 C1 C6' C5' -62.8(14) . . . . ?
P1 C1 C6' C5' 127.6(9) . . . . ?
C2 C1 C6' C7' 42.3(15) . . . . ?
P1 C1 C6' C7' -127.4(9) . . . . ?
C4' C3' C7' C6' -58.6(13) . . . . ?
C2 C3' C7' C6' 46.1(13) . . . . ?
C5' C6' C7' C3' 59.3(13) . . . . ?
C1 C6' C7' C3' -51.1(14) . . . . ?
P1 N2 C10 C13 11.4(4) . . . . ?
Si1 N2 C10 C13 -178.1(2) . . . . ?
P1 N2 C10 C11 132.3(3) . . . . ?
Si1 N2 C10 C11 -57.1(3) . . . . ?
P1 N2 C10 C12 -110.4(3) . . . . ?
Si1 N2 C10 C12 60.1(3) . . . . ?
P1 N3 C14 C16 -49.1(4) . . . . ?
Si1 N3 C14 C16 143.5(3) . . . . ?
P1 N3 C14 C15 75.4(4) . . . . ?
Si1 N3 C14 C15 -91.9(3) . . . . ?
P1 N3 C14 C17 -167.0(3) . . . . ?
Si1 N3 C14 C17 25.6(4) . . . . ?
C2 N1 C18 C19 -69.7(4) . . . . ?
Al1 N1 C18 C19 105.6(3) . . . . ?
C2 N1 C18 C23 116.3(3) . . . . ?
Al1 N1 C18 C23 -68.4(3) . . . . ?
C23 C18 C19 C20 0.4(4) . . . . ?
N1 C18 C19 C20 -173.7(3) . . . . ?
C23 C18 C19 C24 175.8(3) . . . . ?
N1 C18 C19 C24 1.7(4) . . . . ?
C18 C19 C20 C21 -0.8(5) . . . . ?
C24 C19 C20 C21 -176.4(3) . . . . ?
C19 C20 C21 C22 0.5(5) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C21 C22 C23 C18 -0.5(5) . . . . ?
C21 C22 C23 C27 178.5(3) . . . . ?
C19 C18 C23 C22 0.2(4) . . . . ?
N1 C18 C23 C22 174.2(3) . . . . ?
C19 C18 C23 C27 -178.7(3) . . . . ?
N1 C18 C23 C27 -4.7(4) . . . . ?
C20 C19 C24 C26 -41.5(4) . . . . ?
C18 C19 C24 C26 143.0(3) . . . . ?
C20 C19 C24 C25 82.6(4) . . . . ?
C18 C19 C24 C25 -92.9(4) . . . . ?
C22 C23 C27 C29 -50.0(4) . . . . ?
C18 C23 C27 C29 128.9(3) . . . . ?
C22 C23 C27 C28 73.6(4) . . . . ?
C18 C23 C27 C28 -107.5(4) . . . . ?
N3 P1 C30 C31 87.3(3) . . . . ?
N2 P1 C30 C31 -15.4(4) . . . . ?
C1 P1 C30 C31 -144.2(3) . . . . ?
N3 P1 C30 Al1 -101.80(17) . . . . ?
N2 P1 C30 Al1 155.47(14) . . . . ?
C1 P1 C30 Al1 26.7(2) . . . . ?
P1 C30 C31 C32 162.9(2) . . . . ?
Al1 C30 C31 C32 -8.9(3) . . . . ?
P1 C30 C31 C38 -19.1(4) . . . . ?
Al1 C30 C31 C38 169.0(2) . . . . ?
C30 C31 C32 C33 4.1(4) . . . . ?
C38 C31 C32 C33 -174.0(3) . . . . ?
C30 C31 C32 C34 -172.1(3) . . . . ?
C38 C31 C32 C34 9.8(4) . . . . ?
C31 C32 C33 C36 179.7(3) . . . . ?
C34 C32 C33 C36 -4.2(5) . . . . ?
C31 C32 C33 Al1 3.4(3) . . . . ?
C34 C32 C33 Al1 179.6(2) . . . . ?
C33 C32 C34 C35 -72.6(4) . . . . ?
C31 C32 C34 C35 103.4(3) . . . . ?
C32 C33 C36 C37 111.7(4) . . . . ?
Al1 C33 C36 C37 -72.8(4) . . . . ?
C50 N5 C38 C39 172.1(3) . . . . ?
C47 N5 C38 C39 -45.7(4) . . . . ?
C50 N5 C38 C31 49.2(3) . . . . ?
C47 N5 C38 C31 -168.6(3) . . . . ?
C30 C31 C38 C39 115.4(3) . . . . ?
C32 C31 C38 C39 -66.7(3) . . . . ?
C30 C31 C38 N5 -120.7(3) . . . . ?
C32 C31 C38 N5 57.2(3) . . . . ?
C46 C41 C42 C43 -0.1(5) . . . . ?
C40 C41 C42 C43 179.6(3) . . . . ?
C41 C42 C43 C44 0.8(5) . . . . ?
C42 C43 C44 C45 -0.7(5) . . . . ?
C43 C44 C45 C46 -0.2(5) . . . . ?
C44 C45 C46 C41 1.0(5) . . . . ?
C42 C41 C46 C45 -0.8(5) . . . . ?
C40 C41 C46 C45 179.5(3) . . . . ?
C50 N5 C47 C48 -127.0(3) . . . . ?
C38 N5 C47 C48 90.7(4) . . . . ?
C50 N5 C47 C49 103.3(4) . . . . ?
C38 N5 C47 C49 -39.1(4) . . . . ?
C38 N5 C50 C51 91.7(3) . . . . ?
C47 N5 C50 C51 -51.6(4) . . . . ?
C38 N5 C50 C52 -141.1(3) . . . . ?
C47 N5 C50 C52 75.6(4) . . . . ?
C56 N4 C53 C54 -171.2(3) . . . . ?
Al1 N4 C53 C54 -6.7(5) . . . . ?
C56 N4 C53 C55 64.3(4) . . . . ?
Al1 N4 C53 C55 -131.2(3) . . . . ?
C53 N4 C56 C58 -81.2(4) . . . . ?
Al1 N4 C56 C58 111.1(3) . . . . ?
C53 N4 C56 C57 46.4(4) . . . . ?
Al1 N4 C56 C57 -121.2(3) . . . . ?
O1 C59 C60 C61 21.5(10) . . . . ?
C59 C60 C61 C62 2.5(11) . . . . ?
C60 C61 C62 O1 -25.3(11) . . . . ?
C60 C59 O1 C62 -37.6(10) . . . . ?
C61 C62 O1 C59 38.9(10) . . . . ?
O1' C59' C60' C61' -16(4) . . . . ?
C59' C60' C61' C62' 2(4) . . . . ?
C60' C61' C62' O1' 13(4) . . . . ?
C60' C59' O1' C62' 24(3) . . . . ?
C61' C62' O1' C59' -22(3) . . . . ?

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2441059'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2025-04-04 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H87 Al N5 P Si'
_chemical_formula_weight         844.28

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

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

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

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

_cell_length_a                   15.9863(9)
_cell_length_b                   17.6296(10)
_cell_length_c                   18.6567(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.958(2)
_cell_angle_gamma                90
_cell_volume                     5229.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9879
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      22.78

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.128
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7100
_exptl_absorpt_correction_T_max  0.7432
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            165290
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.424
_diffrn_reflns_theta_max         27.972
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12500
_reflns_number_gt                8560
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0549P)²+5.1126P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12500
_refine_ls_number_parameters     545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1462
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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 0.36964(3) 0.45453(3) 0.25097(3) 0.01686(11) Uani 1 1 d . . . . .
Si1 Si 0.49838(4) 0.45345(4) 0.18049(3) 0.02676(15) Uani 1 1 d . . . . .
Al1 Al 0.19844(4) 0.47931(3) 0.32738(3) 0.02032(14) Uani 1 1 d . . . . .
N1 N 0.23365(11) 0.38384(9) 0.36953(9) 0.0194(3) Uani 1 1 d . . . . .
N2 N 0.40100(12) 0.41000(10) 0.17729(9) 0.0248(4) Uani 1 1 d . . . . .
N3 N 0.46193(11) 0.50353(10) 0.25088(9) 0.0222(4) Uani 1 1 d . . . . .
N4 N 0.23512(12) 0.62807(10) 0.11603(10) 0.0283(4) Uani 1 1 d . . . . .
N5 N 0.20219(11) 0.56136(10) 0.38904(10) 0.0255(4) Uani 1 1 d . . . . .
C1 C 0.37731(13) 0.39868(12) 0.32926(11) 0.0226(4) Uani 1 1 d . . . . .
C2 C 0.31649(13) 0.36779(11) 0.36911(11) 0.0202(4) Uani 1 1 d . . . . .
C3 C 0.36259(14) 0.31019(13) 0.42041(12) 0.0281(5) Uani 1 1 d . . . . .
H3 H 0.332211 0.295299 0.462478 0.034 Uiso 1 1 calc R U . . .
C4 C 0.39203(16) 0.24350(13) 0.37584(14) 0.0367(6) Uani 1 1 d . . . . .
H4A H 0.415166 0.201823 0.407506 0.044 Uiso 1 1 calc R U . . .
H4B H 0.345258 0.223590 0.342135 0.044 Uiso 1 1 calc R U . . .
C5 C 0.46035(16) 0.27917(14) 0.33499(13) 0.0362(6) Uani 1 1 d . . . . .
H5A H 0.445911 0.275141 0.282233 0.043 Uiso 1 1 calc R U . . .
H5B H 0.515566 0.254756 0.348250 0.043 Uiso 1 1 calc R U . . .
C6 C 0.46109(15) 0.36237(13) 0.35975(12) 0.0285(5) Uani 1 1 d . . . . .
H6 H 0.512703 0.391723 0.351348 0.034 Uiso 1 1 calc R U . . .
C7 C 0.44610(14) 0.35167(14) 0.43970(12) 0.0295(5) Uani 1 1 d . . . . .
H7A H 0.489323 0.319637 0.466834 0.035 Uiso 1 1 calc R U . . .
H7B H 0.439565 0.400217 0.465212 0.035 Uiso 1 1 calc R U . . .
C8 C 0.59110(17) 0.39071(17) 0.20544(16) 0.0440(7) Uani 1 1 d . . . . .
H8A H 0.639761 0.421830 0.222969 0.066 Uiso 1 1 calc R U . . .
H8B H 0.603994 0.361912 0.163018 0.066 Uiso 1 1 calc R U . . .
H8C H 0.578149 0.355492 0.243399 0.066 Uiso 1 1 calc R U . . .
C9 C 0.52160(18) 0.50673(17) 0.09921(14) 0.0448(7) Uani 1 1 d . . . . .
H9A H 0.478494 0.545693 0.088017 0.067 Uiso 1 1 calc R U . . .
H9B H 0.521707 0.471753 0.058396 0.067 Uiso 1 1 calc R U . . .
H9C H 0.576885 0.530924 0.108250 0.067 Uiso 1 1 calc R U . . .
C10 C 0.35860(16) 0.35453(13) 0.12480(12) 0.0309(5) Uani 1 1 d . . . . .
C11 C 0.42340(18) 0.29564(15) 0.10797(14) 0.0430(7) Uani 1 1 d . . . . .
H11A H 0.445969 0.270353 0.152620 0.064 Uiso 1 1 calc R U . . .
H11B H 0.469246 0.320658 0.086099 0.064 Uiso 1 1 calc R U . . .
H11C H 0.396691 0.257994 0.074361 0.064 Uiso 1 1 calc R U . . .
C12 C 0.28708(18) 0.31521(16) 0.15681(16) 0.0471(7) Uani 1 1 d . . . . .
H12A H 0.246296 0.353086 0.169615 0.071 Uiso 1 1 calc R U . . .
H12B H 0.309172 0.287286 0.200114 0.071 Uiso 1 1 calc R U . . .
H12C H 0.259424 0.279767 0.121461 0.071 Uiso 1 1 calc R U . . .
C13 C 0.3260(2) 0.39535(15) 0.05522(13) 0.0444(7) Uani 1 1 d . . . . .
H13A H 0.296910 0.358988 0.021579 0.067 Uiso 1 1 calc R U . . .
H13B H 0.373372 0.417784 0.033362 0.067 Uiso 1 1 calc R U . . .
H13C H 0.286784 0.435465 0.066075 0.067 Uiso 1 1 calc R U . . .
C14 C 0.49336(14) 0.57114(12) 0.29143(12) 0.0268(5) Uani 1 1 d . . . . .
C15 C 0.50278(16) 0.55707(14) 0.37246(12) 0.0328(5) Uani 1 1 d . . . . .
H15A H 0.547379 0.519685 0.384599 0.049 Uiso 1 1 calc R U . . .
H15B H 0.449623 0.537776 0.387078 0.049 Uiso 1 1 calc R U . . .
H15C H 0.517403 0.604697 0.397807 0.049 Uiso 1 1 calc R U . . .
C16 C 0.43307(16) 0.63678(13) 0.27130(14) 0.0344(5) Uani 1 1 d . . . . .
H16A H 0.452451 0.682136 0.298510 0.052 Uiso 1 1 calc R U . . .
H16B H 0.376579 0.623227 0.282926 0.052 Uiso 1 1 calc R U . . .
H16C H 0.431513 0.647081 0.219563 0.052 Uiso 1 1 calc R U . . .
C17 C 0.58026(16) 0.59107(15) 0.26924(14) 0.0384(6) Uani 1 1 d . . . . .
H17A H 0.618530 0.548162 0.279831 0.058 Uiso 1 1 calc R U . . .
H17B H 0.602280 0.635738 0.296209 0.058 Uiso 1 1 calc R U . . .
H17C H 0.575597 0.602066 0.217493 0.058 Uiso 1 1 calc R U . . .
C18 C 0.18304(13) 0.32944(11) 0.40460(11) 0.0226(4) Uani 1 1 d . . . . .
C19 C 0.15655(14) 0.26221(13) 0.36768(13) 0.0292(5) Uani 1 1 d . . . . .
C20 C 0.10701(16) 0.21083(14) 0.40101(16) 0.0406(6) Uani 1 1 d . . . . .
H20 H 0.088579 0.165780 0.376257 0.049 Uiso 1 1 calc R U . . .
C21 C 0.08419(17) 0.22383(16) 0.46893(16) 0.0451(7) Uani 1 1 d . . . . .
H21 H 0.051182 0.187654 0.491159 0.054 Uiso 1 1 calc R U . . .
C22 C 0.10931(16) 0.28924(15) 0.50435(14) 0.0381(6) Uani 1 1 d . . . . .
H22 H 0.093036 0.297799 0.551225 0.046 Uiso 1 1 calc R U . . .
C23 C 0.15835(14) 0.34413(13) 0.47368(12) 0.0268(5) Uani 1 1 d . . . . .
C24 C 0.17712(16) 0.24577(13) 0.29164(13) 0.0338(5) Uani 1 1 d . . . . .
H24 H 0.229513 0.274335 0.284021 0.041 Uiso 1 1 calc R U . . .
C25 C 0.1938(2) 0.16129(16) 0.27829(18) 0.0558(8) Uani 1 1 d . . . . .
H25A H 0.229341 0.140380 0.319547 0.084 Uiso 1 1 calc R U . . .
H25B H 0.222436 0.155846 0.234614 0.084 Uiso 1 1 calc R U . . .
H25C H 0.140237 0.133819 0.272216 0.084 Uiso 1 1 calc R U . . .
C26 C 0.10668(18) 0.27469(17) 0.23601(15) 0.0468(7) Uani 1 1 d . . . . .
H26A H 0.053100 0.251761 0.245559 0.070 Uiso 1 1 calc R U . . .
H26B H 0.119377 0.260735 0.187457 0.070 Uiso 1 1 calc R U . . .
H26C H 0.102642 0.330004 0.239541 0.070 Uiso 1 1 calc R U . . .
C27 C 0.18410(15) 0.41439(14) 0.51667(12) 0.0320(5) Uani 1 1 d . . . . .
H27 H 0.198623 0.454565 0.482209 0.038 Uiso 1 1 calc R U . . .
C28 C 0.26215(19) 0.39947(17) 0.56963(15) 0.0482(7) Uani 1 1 d . . . . .
H28A H 0.277010 0.445677 0.597260 0.072 Uiso 1 1 calc R U . . .
H28B H 0.309142 0.384609 0.542863 0.072 Uiso 1 1 calc R U . . .
H28C H 0.250216 0.358566 0.602664 0.072 Uiso 1 1 calc R U . . .
C29 C 0.1139(2) 0.44488(18) 0.55810(18) 0.0568(8) Uani 1 1 d . . . . .
H29A H 0.062913 0.452258 0.524869 0.085 Uiso 1 1 calc R U . . .
H29B H 0.131221 0.493460 0.580472 0.085 Uiso 1 1 calc R U . . .
H29C H 0.102399 0.408523 0.595592 0.085 Uiso 1 1 calc R U . . .
C30 C 0.27011(13) 0.49059(11) 0.24686(10) 0.0187(4) Uani 1 1 d . . . . .
C31 C 0.21441(14) 0.52019(11) 0.19088(11) 0.0225(4) Uani 1 1 d . . . . .
C32 C 0.12105(14) 0.50690(12) 0.19420(12) 0.0261(5) Uani 1 1 d . . . . .
C33 C 0.09554(14) 0.48383(12) 0.25768(12) 0.0262(5) Uani 1 1 d . . . . .
C34 C 0.06280(16) 0.51567(14) 0.12462(13) 0.0351(6) Uani 1 1 d . . . . .
H34A H 0.005993 0.530498 0.136171 0.042 Uiso 1 1 calc R U . . .
H34B H 0.084283 0.556340 0.094840 0.042 Uiso 1 1 calc R U . . .
C35 C 0.0573(2) 0.44158(17) 0.08226(16) 0.0567(9) Uani 1 1 d . . . . .
H35A H 0.113429 0.427399 0.070146 0.085 Uiso 1 1 calc R U . . .
H35B H 0.019573 0.448203 0.037852 0.085 Uiso 1 1 calc R U . . .
H35C H 0.035415 0.401499 0.111565 0.085 Uiso 1 1 calc R U . . .
C36 C 0.00326(16) 0.47207(17) 0.26628(15) 0.0419(6) Uani 1 1 d . . . . .
H36A H -0.024667 0.450852 0.220822 0.050 Uiso 1 1 calc R U . . .
H36B H -0.022559 0.522096 0.273867 0.050 Uiso 1 1 calc R U . . .
C37 C -0.01410(18) 0.42009(16) 0.32780(17) 0.0467(7) Uani 1 1 d . . . . .
H37A H 0.010479 0.370080 0.320662 0.070 Uiso 1 1 calc R U . . .
H37B H -0.074975 0.414971 0.329023 0.070 Uiso 1 1 calc R U . . .
H37C H 0.010991 0.441641 0.373480 0.070 Uiso 1 1 calc R U . . .
C38 C 0.23774(15) 0.55635(13) 0.12822(12) 0.0279(5) Uani 1 1 d . . . . .
C39 C 0.25265(18) 0.65779(15) 0.04365(13) 0.0417(6) Uani 1 1 d . . . . .
H39 H 0.244628 0.714042 0.043476 0.050 Uiso 1 1 calc R U . . .
C40 C 0.3425(2) 0.6414(2) 0.03072(18) 0.0606(9) Uani 1 1 d . . . . .
H40A H 0.380498 0.662446 0.070350 0.091 Uiso 1 1 calc R U . . .
H40B H 0.354448 0.664735 -0.014793 0.091 Uiso 1 1 calc R U . . .
H40C H 0.350805 0.586454 0.028200 0.091 Uiso 1 1 calc R U . . .
C41 C 0.1895(2) 0.6238(2) -0.01406(16) 0.0716(11) Uani 1 1 d . . . . .
H41A H 0.200786 0.642732 -0.061482 0.107 Uiso 1 1 calc R U . . .
H41B H 0.132419 0.638299 -0.004749 0.107 Uiso 1 1 calc R U . . .
H41C H 0.194486 0.568371 -0.013139 0.107 Uiso 1 1 calc R U . . .
C42 C 0.21039(16) 0.68646(13) 0.16942(14) 0.0347(6) Uani 1 1 d . . . . .
H42 H 0.211480 0.660592 0.217208 0.042 Uiso 1 1 calc R U . . .
C43 C 0.27126(19) 0.75270(15) 0.17890(18) 0.0507(7) Uani 1 1 d . . . . .
H43A H 0.329089 0.733508 0.185009 0.076 Uiso 1 1 calc R U . . .
H43B H 0.260298 0.781982 0.221584 0.076 Uiso 1 1 calc R U . . .
H43C H 0.263656 0.785363 0.136212 0.076 Uiso 1 1 calc R U . . .
C44 C 0.12115(18) 0.71427(16) 0.14944(18) 0.0501(7) Uani 1 1 d . . . . .
H44A H 0.117039 0.737923 0.101667 0.075 Uiso 1 1 calc R U . . .
H44B H 0.106594 0.751555 0.185074 0.075 Uiso 1 1 calc R U . . .
H44C H 0.082197 0.671282 0.148674 0.075 Uiso 1 1 calc R U . . .
C45 C 0.28375(15) 0.59695(13) 0.41128(13) 0.0318(5) Uani 1 1 d . . . . .
H45 H 0.323798 0.571738 0.381075 0.038 Uiso 1 1 calc R U . . .
C46 C 0.32062(18) 0.58158(19) 0.48977(15) 0.0508(7) Uani 1 1 d . . . . .
H46A H 0.285495 0.606299 0.522940 0.076 Uiso 1 1 calc R U . . .
H46B H 0.377915 0.601891 0.497442 0.076 Uiso 1 1 calc R U . . .
H46C H 0.321849 0.526795 0.498718 0.076 Uiso 1 1 calc R U . . .
C47 C 0.29108(19) 0.68148(14) 0.39475(17) 0.0472(7) Uani 1 1 d . . . . .
H47A H 0.270129 0.690907 0.344297 0.071 Uiso 1 1 calc R U . . .
H47B H 0.350135 0.697038 0.403135 0.071 Uiso 1 1 calc R U . . .
H47C H 0.257663 0.710689 0.426228 0.071 Uiso 1 1 calc R U . . .
C48 C 0.12378(15) 0.59843(13) 0.40500(13) 0.0311(5) Uani 1 1 d . . . . .
H48 H 0.080493 0.557285 0.401784 0.037 Uiso 1 1 calc R U . . .
C49 C 0.08984(18) 0.65823(16) 0.35017(16) 0.0462(7) Uani 1 1 d . . . . .
H49A H 0.125427 0.703557 0.355426 0.069 Uiso 1 1 calc R U . . .
H49B H 0.032175 0.671624 0.358596 0.069 Uiso 1 1 calc R U . . .
H49C H 0.090157 0.637827 0.301334 0.069 Uiso 1 1 calc R U . . .
C50 C 0.12393(18) 0.63154(16) 0.48154(15) 0.0438(7) Uani 1 1 d . . . . .
H50A H 0.145564 0.593508 0.517047 0.066 Uiso 1 1 calc R U . . .
H50B H 0.066437 0.645475 0.490038 0.066 Uiso 1 1 calc R U . . .
H50C H 0.159870 0.676671 0.486168 0.066 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N2 1.7031(18) . ?
P1 C30 1.708(2) . ?
P1 N3 1.7098(18) . ?
P1 C1 1.755(2) . ?
Si1 N2 1.730(2) . ?
Si1 N3 1.7327(18) . ?
Si1 C9 1.854(3) . ?
Si1 C8 1.869(3) . ?
Al1 N5 1.8452(18) . ?
Al1 N1 1.9174(18) . ?
Al1 C33 1.990(2) . ?
Al1 C30 1.992(2) . ?
N1 C2 1.355(3) . ?
N1 C18 1.453(3) . ?
N2 C10 1.496(3) . ?
N3 C14 1.472(3) . ?
N4 C38 1.285(3) . ?
N4 C39 1.502(3) . ?
N4 C42 1.513(3) . ?
N5 C45 1.467(3) . ?
N5 C48 1.471(3) . ?
C1 C2 1.395(3) . ?
C1 C6 1.539(3) . ?
C2 C3 1.531(3) . ?
C3 C7 1.532(3) . ?
C3 C4 1.542(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.530(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.538(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.547(3) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.512(4) . ?
C10 C11 1.522(3) . ?
C10 C13 1.528(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.524(3) . ?
C14 C16 1.528(3) . ?
C14 C17 1.531(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.410(3) . ?
C18 C19 1.413(3) . ?
C19 C20 1.392(3) . ?
C19 C24 1.517(3) . ?
C20 C21 1.374(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.369(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.404(3) . ?
C22 H22 0.9500 . ?
C23 C27 1.509(3) . ?
C24 C26 1.537(4) . ?
C24 C25 1.538(4) . ?
C24 H24 1.0000 . ?
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 C29 1.525(4) . ?
C27 C28 1.532(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.401(3) . ?
C31 C38 1.415(3) . ?
C31 C32 1.518(3) . ?
C32 C33 1.355(3) . ?
C32 C34 1.525(3) . ?
C33 C36 1.515(3) . ?
C34 C35 1.524(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.517(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 C40 1.508(4) . ?
C39 C41 1.521(4) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C44 1.518(4) . ?
C42 C43 1.519(4) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.529(3) . ?
C45 C46 1.545(4) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.529(4) . ?
C48 C50 1.542(3) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
N2 P1 C30 119.09(9) . . ?
N2 P1 N3 84.59(9) . . ?
C30 P1 N3 127.73(9) . . ?
N2 P1 C1 114.34(10) . . ?
C30 P1 C1 103.33(10) . . ?
N3 P1 C1 107.37(9) . . ?
N2 Si1 N3 83.09(8) . . ?
N2 Si1 C9 116.87(11) . . ?
N3 Si1 C9 118.26(12) . . ?
N2 Si1 C8 115.71(12) . . ?
N3 Si1 C8 115.67(11) . . ?
C9 Si1 C8 106.41(13) . . ?
N5 Al1 N1 116.32(8) . . ?
N5 Al1 C33 110.32(9) . . ?
N1 Al1 C33 119.39(9) . . ?
N5 Al1 C30 114.07(9) . . ?
N1 Al1 C30 103.28(8) . . ?
C33 Al1 C30 90.24(9) . . ?
C2 N1 C18 117.06(16) . . ?
C2 N1 Al1 115.24(13) . . ?
C18 N1 Al1 127.62(13) . . ?
C10 N2 P1 132.73(16) . . ?
C10 N2 Si1 131.07(15) . . ?
P1 N2 Si1 96.15(9) . . ?
C14 N3 P1 131.08(15) . . ?
C14 N3 Si1 132.72(15) . . ?
P1 N3 Si1 95.82(9) . . ?
C38 N4 C39 119.8(2) . . ?
C38 N4 C42 123.99(19) . . ?
C39 N4 C42 116.13(18) . . ?
C45 N5 C48 120.23(18) . . ?
C45 N5 Al1 118.81(14) . . ?
C48 N5 Al1 120.08(15) . . ?
C2 C1 C6 105.59(17) . . ?
C2 C1 P1 132.09(16) . . ?
C6 C1 P1 121.59(15) . . ?
N1 C2 C1 131.11(18) . . ?
N1 C2 C3 122.83(18) . . ?
C1 C2 C3 105.97(18) . . ?
C2 C3 C7 100.46(17) . . ?
C2 C3 C4 108.83(18) . . ?
C7 C3 C4 100.57(19) . . ?
C2 C3 H3 115.0 . . ?
C7 C3 H3 115.0 . . ?
C4 C3 H3 115.0 . . ?
C5 C4 C3 103.22(19) . . ?
C5 C4 H4A 111.1 . . ?
C3 C4 H4A 111.1 . . ?
C5 C4 H4B 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.1 . . ?
C4 C5 C6 103.06(19) . . ?
C4 C5 H5A 111.2 . . ?
C6 C5 H5A 111.2 . . ?
C4 C5 H5B 111.2 . . ?
C6 C5 H5B 111.2 . . ?
H5A C5 H5B 109.1 . . ?
C5 C6 C1 107.85(19) . . ?
C5 C6 C7 100.15(18) . . ?
C1 C6 C7 101.02(17) . . ?
C5 C6 H6 115.3 . . ?
C1 C6 H6 115.3 . . ?
C7 C6 H6 115.3 . . ?
C3 C7 C6 92.87(17) . . ?
C3 C7 H7A 113.1 . . ?
C6 C7 H7A 113.1 . . ?
C3 C7 H7B 113.1 . . ?
C6 C7 H7B 113.1 . . ?
H7A C7 H7B 110.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C12 110.55(19) . . ?
N2 C10 C11 108.0(2) . . ?
C12 C10 C11 109.1(2) . . ?
N2 C10 C13 109.87(19) . . ?
C12 C10 C13 110.3(2) . . ?
C11 C10 C13 109.0(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 111.80(18) . . ?
N3 C14 C16 108.31(18) . . ?
C15 C14 C16 111.2(2) . . ?
N3 C14 C17 108.53(19) . . ?
C15 C14 C17 107.85(19) . . ?
C16 C14 C17 109.1(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 120.1(2) . . ?
C23 C18 N1 120.79(19) . . ?
C19 C18 N1 119.11(19) . . ?
C20 C19 C18 118.9(2) . . ?
C20 C19 C24 118.8(2) . . ?
C18 C19 C24 122.2(2) . . ?
C21 C20 C19 121.4(2) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 119.6(2) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 122.2(2) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C22 C23 C18 117.8(2) . . ?
C22 C23 C27 118.8(2) . . ?
C18 C23 C27 123.3(2) . . ?
C19 C24 C26 110.7(2) . . ?
C19 C24 C25 113.2(2) . . ?
C26 C24 C25 109.8(2) . . ?
C19 C24 H24 107.6 . . ?
C26 C24 H24 107.6 . . ?
C25 C24 H24 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 112.6(2) . . ?
C23 C27 C28 111.1(2) . . ?
C29 C27 C28 109.1(2) . . ?
C23 C27 H27 108.0 . . ?
C29 C27 H27 108.0 . . ?
C28 C27 H27 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 P1 133.58(16) . . ?
C31 C30 Al1 103.22(14) . . ?
P1 C30 Al1 122.35(11) . . ?
C30 C31 C38 125.6(2) . . ?
C30 C31 C32 117.62(18) . . ?
C38 C31 C32 116.59(18) . . ?
C33 C32 C31 117.93(19) . . ?
C33 C32 C34 124.2(2) . . ?
C31 C32 C34 117.8(2) . . ?
C32 C33 C36 121.2(2) . . ?
C32 C33 Al1 106.26(16) . . ?
C36 C33 Al1 132.33(18) . . ?
C35 C34 C32 110.6(2) . . ?
C35 C34 H34A 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 C37 114.8(2) . . ?
C33 C36 H36A 108.6 . . ?
C37 C36 H36A 108.6 . . ?
C33 C36 H36B 108.6 . . ?
C37 C36 H36B 108.6 . . ?
H36A C36 H36B 107.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 C31 125.7(2) . . ?
N4 C39 C40 110.3(2) . . ?
N4 C39 C41 109.1(2) . . ?
C40 C39 C41 112.6(3) . . ?
N4 C39 H39 108.2 . . ?
C40 C39 H39 108.2 . . ?
C41 C39 H39 108.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 C44 111.2(2) . . ?
N4 C42 C43 113.1(2) . . ?
C44 C42 C43 110.8(2) . . ?
N4 C42 H42 107.2 . . ?
C44 C42 H42 107.2 . . ?
C43 C42 H42 107.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C45 C47 116.4(2) . . ?
N5 C45 C46 115.7(2) . . ?
C47 C45 C46 109.4(2) . . ?
N5 C45 H45 104.6 . . ?
C47 C45 H45 104.6 . . ?
C46 C45 H45 104.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N5 C48 C49 114.9(2) . . ?
N5 C48 C50 115.9(2) . . ?
C49 C48 C50 109.0(2) . . ?
N5 C48 H48 105.3 . . ?
C49 C48 H48 105.3 . . ?
C50 C48 H48 105.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
C30 P1 N2 C10 -42.6(2) . . . . ?
N3 P1 N2 C10 -173.1(2) . . . . ?
C1 P1 N2 C10 80.2(2) . . . . ?
C30 P1 N2 Si1 135.09(10) . . . . ?
N3 P1 N2 Si1 4.49(9) . . . . ?
C1 P1 N2 Si1 -102.15(11) . . . . ?
N3 Si1 N2 C10 173.3(2) . . . . ?
C9 Si1 N2 C10 55.0(2) . . . . ?
C8 Si1 N2 C10 -71.5(2) . . . . ?
N3 Si1 N2 P1 -4.44(9) . . . . ?
C9 Si1 N2 P1 -122.68(13) . . . . ?
C8 Si1 N2 P1 110.76(12) . . . . ?
N2 P1 N3 C14 169.0(2) . . . . ?
C30 P1 N3 C14 46.1(2) . . . . ?
C1 P1 N3 C14 -77.1(2) . . . . ?
N2 P1 N3 Si1 -4.48(9) . . . . ?
C30 P1 N3 Si1 -127.45(10) . . . . ?
C1 P1 N3 Si1 109.35(10) . . . . ?
N2 Si1 N3 C14 -168.9(2) . . . . ?
C9 Si1 N3 C14 -52.1(2) . . . . ?
C8 Si1 N3 C14 75.8(2) . . . . ?
N2 Si1 N3 P1 4.42(9) . . . . ?
C9 Si1 N3 P1 121.28(12) . . . . ?
C8 Si1 N3 P1 -110.83(12) . . . . ?
N1 Al1 N5 C45 77.60(18) . . . . ?
C33 Al1 N5 C45 -142.32(17) . . . . ?
C30 Al1 N5 C45 -42.51(19) . . . . ?
N1 Al1 N5 C48 -113.13(17) . . . . ?
C33 Al1 N5 C48 26.95(19) . . . . ?
C30 Al1 N5 C48 126.76(17) . . . . ?
N2 P1 C1 C2 -112.1(2) . . . . ?
C30 P1 C1 C2 18.9(2) . . . . ?
N3 P1 C1 C2 156.0(2) . . . . ?
N2 P1 C1 C6 56.6(2) . . . . ?
C30 P1 C1 C6 -172.42(17) . . . . ?
N3 P1 C1 C6 -35.3(2) . . . . ?
C18 N1 C2 C1 165.7(2) . . . . ?
Al1 N1 C2 C1 -17.3(3) . . . . ?
C18 N1 C2 C3 -18.1(3) . . . . ?
Al1 N1 C2 C3 158.93(16) . . . . ?
C6 C1 C2 N1 173.8(2) . . . . ?
P1 C1 C2 N1 -16.2(4) . . . . ?
C6 C1 C2 C3 -2.9(2) . . . . ?
P1 C1 C2 C3 167.08(18) . . . . ?
N1 C2 C3 C7 -139.6(2) . . . . ?
C1 C2 C3 C7 37.5(2) . . . . ?
N1 C2 C3 C4 115.4(2) . . . . ?
C1 C2 C3 C4 -67.6(2) . . . . ?
C2 C3 C4 C5 68.6(2) . . . . ?
C7 C3 C4 C5 -36.4(2) . . . . ?
C3 C4 C5 C6 -1.0(2) . . . . ?
C4 C5 C6 C1 -67.6(2) . . . . ?
C4 C5 C6 C7 37.5(2) . . . . ?
C2 C1 C6 C5 72.3(2) . . . . ?
P1 C1 C6 C5 -99.0(2) . . . . ?
C2 C1 C6 C7 -32.3(2) . . . . ?
P1 C1 C6 C7 156.43(16) . . . . ?
C2 C3 C7 C6 -53.79(19) . . . . ?
C4 C3 C7 C6 57.82(19) . . . . ?
C5 C6 C7 C3 -58.5(2) . . . . ?
C1 C6 C7 C3 52.15(19) . . . . ?
P1 N2 C10 C12 -20.6(3) . . . . ?
Si1 N2 C10 C12 162.47(19) . . . . ?
P1 N2 C10 C11 -140.0(2) . . . . ?
Si1 N2 C10 C11 43.2(3) . . . . ?
P1 N2 C10 C13 101.3(2) . . . . ?
Si1 N2 C10 C13 -75.6(3) . . . . ?
P1 N3 C14 C15 61.8(3) . . . . ?
Si1 N3 C14 C15 -127.01(19) . . . . ?
P1 N3 C14 C16 -61.1(2) . . . . ?
Si1 N3 C14 C16 110.1(2) . . . . ?
P1 N3 C14 C17 -179.38(16) . . . . ?
Si1 N3 C14 C17 -8.2(3) . . . . ?
C2 N1 C18 C23 103.4(2) . . . . ?
Al1 N1 C18 C23 -73.2(2) . . . . ?
C2 N1 C18 C19 -78.5(2) . . . . ?
Al1 N1 C18 C19 105.0(2) . . . . ?
C23 C18 C19 C20 -0.8(3) . . . . ?
N1 C18 C19 C20 -179.0(2) . . . . ?
C23 C18 C19 C24 176.4(2) . . . . ?
N1 C18 C19 C24 -1.7(3) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C24 C19 C20 C21 -178.0(2) . . . . ?
C19 C20 C21 C22 1.1(4) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C21 C22 C23 C18 -1.2(4) . . . . ?
C21 C22 C23 C27 -179.4(2) . . . . ?
C19 C18 C23 C22 1.7(3) . . . . ?
N1 C18 C23 C22 179.8(2) . . . . ?
C19 C18 C23 C27 179.8(2) . . . . ?
N1 C18 C23 C27 -2.0(3) . . . . ?
C20 C19 C24 C26 85.5(3) . . . . ?
C18 C19 C24 C26 -91.7(3) . . . . ?
C20 C19 C24 C25 -38.3(3) . . . . ?
C18 C19 C24 C25 144.4(2) . . . . ?
C22 C23 C27 C29 -40.0(3) . . . . ?
C18 C23 C27 C29 141.9(2) . . . . ?
C22 C23 C27 C28 82.7(3) . . . . ?
C18 C23 C27 C28 -95.4(3) . . . . ?
N2 P1 C30 C31 -30.1(2) . . . . ?
N3 P1 C30 C31 77.0(2) . . . . ?
C1 P1 C30 C31 -158.2(2) . . . . ?
N2 P1 C30 Al1 137.38(11) . . . . ?
N3 P1 C30 Al1 -115.52(13) . . . . ?
C1 P1 C30 Al1 9.32(15) . . . . ?
P1 C30 C31 C38 -27.9(3) . . . . ?
Al1 C30 C31 C38 162.89(18) . . . . ?
P1 C30 C31 C32 146.68(18) . . . . ?
Al1 C30 C31 C32 -22.5(2) . . . . ?
C30 C31 C32 C33 15.3(3) . . . . ?
C38 C31 C32 C33 -169.6(2) . . . . ?
C30 C31 C32 C34 -160.96(19) . . . . ?
C38 C31 C32 C34 14.1(3) . . . . ?
C31 C32 C33 C36 177.7(2) . . . . ?
C34 C32 C33 C36 -6.2(3) . . . . ?
C31 C32 C33 Al1 1.8(2) . . . . ?
C34 C32 C33 Al1 177.85(18) . . . . ?
C33 C32 C34 C35 -89.4(3) . . . . ?
C31 C32 C34 C35 86.6(3) . . . . ?
C32 C33 C36 C37 158.3(2) . . . . ?
Al1 C33 C36 C37 -27.1(4) . . . . ?
C39 N4 C38 C31 -173.2(2) . . . . ?
C42 N4 C38 C31 3.3(4) . . . . ?
C30 C31 C38 N4 -104.5(3) . . . . ?
C32 C31 C38 N4 80.8(3) . . . . ?
C38 N4 C39 C40 -64.8(3) . . . . ?
C42 N4 C39 C40 118.4(3) . . . . ?
C38 N4 C39 C41 59.4(3) . . . . ?
C42 N4 C39 C41 -117.4(3) . . . . ?
C38 N4 C42 C44 -102.9(3) . . . . ?
C39 N4 C42 C44 73.8(3) . . . . ?
C38 N4 C42 C43 131.8(2) . . . . ?
C39 N4 C42 C43 -51.6(3) . . . . ?
C48 N5 C45 C47 -46.7(3) . . . . ?
Al1 N5 C45 C47 122.6(2) . . . . ?
C48 N5 C45 C46 83.9(3) . . . . ?
Al1 N5 C45 C46 -106.9(2) . . . . ?
C45 N5 C48 C49 84.5(3) . . . . ?
Al1 N5 C48 C49 -84.6(2) . . . . ?
C45 N5 C48 C50 -44.0(3) . . . . ?
Al1 N5 C48 C50 146.86(18) . . . . ?

_refine_diff_density_max         0.848
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.056


####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2441056'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2025-04-04 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H79 Al N5 P Si'
_chemical_formula_weight         788.18

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   12.1189(12)
_cell_length_b                   21.9059(16)
_cell_length_c                   18.1582(17)
_cell_angle_alpha                90
_cell_angle_beta                 100.850(4)
_cell_angle_gamma                90
_cell_volume                     4734.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9237
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      28.67

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.137
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6128
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8-Venture Photon III-C14 detector'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            179404
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.746
_diffrn_reflns_theta_max         28.761
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12287
_reflns_number_gt                9852
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+1.6587P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12287
_refine_ls_number_parameters     507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0916
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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
Al1 Al 0.58855(3) 0.27338(2) 0.61339(2) 0.02017(8) Uani 1 1 d . . . . .
P1 P 0.41167(2) 0.39235(2) 0.71771(2) 0.02065(7) Uani 1 1 d . . . . .
Si1 Si 0.26483(3) 0.47280(2) 0.72923(2) 0.03013(8) Uani 1 1 d . . . . .
N1 N 0.47829(8) 0.23523(4) 0.66296(5) 0.02038(18) Uani 1 1 d . . . . .
N2 N 0.38500(9) 0.44127(4) 0.78411(6) 0.0257(2) Uani 1 1 d . . . . .
N3 N 0.29837(9) 0.42310(5) 0.66184(6) 0.0260(2) Uani 1 1 d . . . . .
N4 N 0.54696(9) 0.27706(5) 0.51064(6) 0.0257(2) Uani 1 1 d . . . . .
N5 N 0.71021(8) 0.22397(5) 0.60937(6) 0.0259(2) Uani 1 1 d . . . . .
C1 C 0.39777(10) 0.31546(5) 0.74127(6) 0.0224(2) Uani 1 1 d . . . . .
C2 C 0.41836(9) 0.25706(5) 0.71350(6) 0.0210(2) Uani 1 1 d . . . . .
C3 C 0.35594(11) 0.21217(5) 0.75607(7) 0.0283(3) Uani 1 1 d . . . . .
H3 H 0.340210 0.171279 0.731897 0.034 Uiso 1 1 calc R U . . .
C4 C 0.42164(14) 0.21074(6) 0.83816(8) 0.0365(3) Uani 1 1 d . . . . .
H4A H 0.395944 0.176683 0.866566 0.044 Uiso 1 1 calc R U . . .
H4B H 0.503429 0.206647 0.839830 0.044 Uiso 1 1 calc R U . . .
C5 C 0.39320(15) 0.27304(6) 0.86947(8) 0.0405(3) Uani 1 1 d . . . . .
H5A H 0.462071 0.296810 0.888723 0.049 Uiso 1 1 calc R U . . .
H5B H 0.349531 0.268026 0.909986 0.049 Uiso 1 1 calc R U . . .
C6 C 0.32191(12) 0.30382(6) 0.79956(8) 0.0307(3) Uani 1 1 d . . . . .
H6 H 0.277152 0.339912 0.810555 0.037 Uiso 1 1 calc R U . . .
C7 C 0.25169(12) 0.24904(6) 0.76466(9) 0.0348(3) Uani 1 1 d . . . . .
H7A H 0.207740 0.229832 0.799210 0.042 Uiso 1 1 calc R U . . .
H7B H 0.202496 0.258783 0.716118 0.042 Uiso 1 1 calc R U . . .
C8 C 0.13082(13) 0.45610(8) 0.76037(10) 0.0481(4) Uani 1 1 d . . . . .
H8A H 0.067650 0.466428 0.720129 0.072 Uiso 1 1 calc R U . . .
H8B H 0.126288 0.480441 0.804983 0.072 Uiso 1 1 calc R U . . .
H8C H 0.127666 0.412610 0.772441 0.072 Uiso 1 1 calc R U . . .
C9 C 0.27220(16) 0.55560(7) 0.70876(10) 0.0474(4) Uani 1 1 d . . . . .
H9A H 0.343020 0.564511 0.692316 0.071 Uiso 1 1 calc R U . . .
H9B H 0.268463 0.579111 0.754145 0.071 Uiso 1 1 calc R U . . .
H9C H 0.208997 0.566884 0.669018 0.071 Uiso 1 1 calc R U . . .
C10 C 0.45507(12) 0.46594(6) 0.85365(8) 0.0327(3) Uani 1 1 d . . . . .
C11 C 0.37452(15) 0.49407(8) 0.90010(9) 0.0471(4) Uani 1 1 d . . . . .
H11A H 0.330842 0.526640 0.871191 0.071 Uiso 1 1 calc R U . . .
H11B H 0.417830 0.511030 0.946630 0.071 Uiso 1 1 calc R U . . .
H11C H 0.323447 0.462494 0.912159 0.071 Uiso 1 1 calc R U . . .
C12 C 0.52076(14) 0.41518(7) 0.89934(8) 0.0415(3) Uani 1 1 d . . . . .
H12A H 0.469292 0.389810 0.921834 0.062 Uiso 1 1 calc R U . . .
H12B H 0.577565 0.433020 0.939082 0.062 Uiso 1 1 calc R U . . .
H12C H 0.557765 0.389969 0.866584 0.062 Uiso 1 1 calc R U . . .
C13 C 0.53440(15) 0.51559(7) 0.83526(10) 0.0492(4) Uani 1 1 d . . . . .
H13A H 0.584997 0.498166 0.804588 0.074 Uiso 1 1 calc R U . . .
H13B H 0.578653 0.531809 0.881912 0.074 Uiso 1 1 calc R U . . .
H13C H 0.490380 0.548600 0.807504 0.074 Uiso 1 1 calc R U . . .
C14 C 0.23303(11) 0.40449(6) 0.58767(8) 0.0321(3) Uani 1 1 d . . . . .
C15 C 0.14124(13) 0.35914(8) 0.59728(10) 0.0450(4) Uani 1 1 d . . . . .
H15A H 0.175658 0.322291 0.622271 0.068 Uiso 1 1 calc R U . . .
H15B H 0.097549 0.348305 0.547952 0.068 Uiso 1 1 calc R U . . .
H15C H 0.091547 0.377706 0.627782 0.068 Uiso 1 1 calc R U . . .
C16 C 0.30981(13) 0.37635(7) 0.53953(8) 0.0396(3) Uani 1 1 d . . . . .
H16A H 0.361539 0.407535 0.527373 0.059 Uiso 1 1 calc R U . . .
H16B H 0.264412 0.360450 0.493089 0.059 Uiso 1 1 calc R U . . .
H16C H 0.352909 0.342961 0.567114 0.059 Uiso 1 1 calc R U . . .
C17 C 0.17937(16) 0.46246(8) 0.54881(10) 0.0505(4) Uani 1 1 d . . . . .
H17A H 0.128156 0.480343 0.578720 0.076 Uiso 1 1 calc R U . . .
H17B H 0.137366 0.452023 0.498860 0.076 Uiso 1 1 calc R U . . .
H17C H 0.238367 0.492002 0.544080 0.076 Uiso 1 1 calc R U . . .
C18 C 0.45610(10) 0.17271(5) 0.63564(7) 0.0241(2) Uani 1 1 d . . . . .
C19 C 0.52920(11) 0.12427(5) 0.66307(8) 0.0285(3) Uani 1 1 d . . . . .
C20 C 0.51439(13) 0.06804(6) 0.62605(9) 0.0376(3) Uani 1 1 d . . . . .
H20 H 0.564519 0.035545 0.643344 0.045 Uiso 1 1 calc R U . . .
C21 C 0.42927(13) 0.05833(6) 0.56521(10) 0.0426(3) Uani 1 1 d . . . . .
H21 H 0.422782 0.020291 0.539639 0.051 Uiso 1 1 calc R U . . .
C22 C 0.35368(13) 0.10467(6) 0.54204(9) 0.0394(3) Uani 1 1 d . . . . .
H22 H 0.292797 0.097470 0.501700 0.047 Uiso 1 1 calc R U . . .
C23 C 0.36449(11) 0.16208(6) 0.57653(8) 0.0296(3) Uani 1 1 d . . . . .
C24 C 0.61686(11) 0.12758(6) 0.73477(8) 0.0318(3) Uani 1 1 d . . . . .
H24 H 0.627396 0.171340 0.750182 0.038 Uiso 1 1 calc R U . . .
C25 C 0.73081(12) 0.10145(7) 0.72600(10) 0.0405(3) Uani 1 1 d . . . . .
H25A H 0.723487 0.057490 0.716284 0.061 Uiso 1 1 calc R U . . .
H25B H 0.785794 0.108528 0.772156 0.061 Uiso 1 1 calc R U . . .
H25C H 0.756098 0.121600 0.683928 0.061 Uiso 1 1 calc R U . . .
C26 C 0.57581(14) 0.09210(7) 0.79783(9) 0.0419(3) Uani 1 1 d . . . . .
H26A H 0.576316 0.048249 0.787219 0.063 Uiso 1 1 calc R U . . .
H26B H 0.499254 0.104989 0.800568 0.063 Uiso 1 1 calc R U . . .
H26C H 0.625784 0.100513 0.845784 0.063 Uiso 1 1 calc R U . . .
C27 C 0.27136(11) 0.20817(6) 0.55215(8) 0.0343(3) Uani 1 1 d . . . . .
H27 H 0.291820 0.246603 0.581234 0.041 Uiso 1 1 calc R U . . .
C28 C 0.16071(12) 0.18439(8) 0.57083(10) 0.0470(4) Uani 1 1 d . . . . .
H28A H 0.138200 0.147059 0.542165 0.071 Uiso 1 1 calc R U . . .
H28B H 0.102128 0.215450 0.557657 0.071 Uiso 1 1 calc R U . . .
H28C H 0.171153 0.175461 0.624578 0.071 Uiso 1 1 calc R U . . .
C29 C 0.25601(15) 0.22357(8) 0.46871(9) 0.0477(4) Uani 1 1 d . . . . .
H29A H 0.326877 0.239167 0.457589 0.072 Uiso 1 1 calc R U . . .
H29B H 0.197433 0.254698 0.456066 0.072 Uiso 1 1 calc R U . . .
H29C H 0.233896 0.186708 0.439002 0.072 Uiso 1 1 calc R U . . .
C30 C 0.60859(9) 0.35023(5) 0.66948(7) 0.0231(2) Uani 1 1 d . . . . .
C31 C 0.53906(10) 0.40843(5) 0.68511(7) 0.0237(2) Uani 1 1 d . . . . .
C32 C 0.64748(10) 0.38317(6) 0.72801(7) 0.0265(2) Uani 1 1 d . . . . .
C33 C 0.74093(12) 0.39418(8) 0.79320(9) 0.0422(3) Uani 1 1 d . . . . .
H33A H 0.753879 0.356391 0.823497 0.051 Uiso 1 1 calc R U . . .
H33B H 0.717538 0.426445 0.825225 0.051 Uiso 1 1 calc R U . . .
C34 C 0.85068(13) 0.41321(8) 0.77096(11) 0.0511(4) Uani 1 1 d . . . . .
H34A H 0.874418 0.381668 0.738979 0.077 Uiso 1 1 calc R U . . .
H34B H 0.908538 0.418352 0.816127 0.077 Uiso 1 1 calc R U . . .
H34C H 0.839884 0.451895 0.743433 0.077 Uiso 1 1 calc R U . . .
C35 C 0.53697(13) 0.46758(6) 0.63923(9) 0.0363(3) Uani 1 1 d . . . . .
H35A H 0.472595 0.465746 0.596692 0.044 Uiso 1 1 calc R U . . .
H35B H 0.524027 0.502400 0.671316 0.044 Uiso 1 1 calc R U . . .
C36 C 0.64225(14) 0.47972(7) 0.60883(10) 0.0468(4) Uani 1 1 d . . . . .
H36A H 0.705374 0.486042 0.650561 0.070 Uiso 1 1 calc R U . . .
H36B H 0.631751 0.516324 0.577250 0.070 Uiso 1 1 calc R U . . .
H36C H 0.658119 0.444701 0.578893 0.070 Uiso 1 1 calc R U . . .
C37 C 0.60378(11) 0.22574(6) 0.48520(7) 0.0294(3) Uani 1 1 d . . . . .
C38 C 0.68690(11) 0.19964(6) 0.53532(7) 0.0292(3) Uani 1 1 d . . . . .
C39 C 0.55673(14) 0.19876(7) 0.40911(8) 0.0435(3) Uani 1 1 d . . . . .
H39A H 0.582208 0.156419 0.407320 0.065 Uiso 1 1 calc R U . . .
H39B H 0.583044 0.222613 0.370142 0.065 Uiso 1 1 calc R U . . .
H39C H 0.474462 0.199758 0.400564 0.065 Uiso 1 1 calc R U . . .
C40 C 0.74684(14) 0.14175(7) 0.51985(9) 0.0444(4) Uani 1 1 d . . . . .
H40A H 0.724354 0.108199 0.549550 0.067 Uiso 1 1 calc R U . . .
H40B H 0.828223 0.147867 0.533584 0.067 Uiso 1 1 calc R U . . .
H40C H 0.726731 0.131700 0.466416 0.067 Uiso 1 1 calc R U . . .
C41 C 0.55200(12) 0.33554(6) 0.47109(7) 0.0307(3) Uani 1 1 d . . . . .
H41 H 0.528829 0.367638 0.504266 0.037 Uiso 1 1 calc R U . . .
C42 C 0.47125(16) 0.34129(8) 0.39590(9) 0.0496(4) Uani 1 1 d . . . . .
H42A H 0.497974 0.315853 0.358457 0.074 Uiso 1 1 calc R U . . .
H42B H 0.467768 0.383989 0.379537 0.074 Uiso 1 1 calc R U . . .
H42C H 0.396215 0.327701 0.401477 0.074 Uiso 1 1 calc R U . . .
C43 C 0.67114(14) 0.35247(7) 0.46159(10) 0.0441(4) Uani 1 1 d . . . . .
H43A H 0.720962 0.353207 0.510811 0.066 Uiso 1 1 calc R U . . .
H43B H 0.670262 0.392875 0.438314 0.066 Uiso 1 1 calc R U . . .
H43C H 0.698436 0.322171 0.429575 0.066 Uiso 1 1 calc R U . . .
C44 C 0.82802(11) 0.22872(6) 0.64602(8) 0.0338(3) Uani 1 1 d . . . . .
H44 H 0.863026 0.187407 0.645720 0.041 Uiso 1 1 calc R U . . .
C45 C 0.83560(12) 0.24826(7) 0.72696(9) 0.0414(3) Uani 1 1 d . . . . .
H45A H 0.795574 0.286960 0.728594 0.062 Uiso 1 1 calc R U . . .
H45B H 0.914653 0.253539 0.750583 0.062 Uiso 1 1 calc R U . . .
H45C H 0.801486 0.216897 0.753998 0.062 Uiso 1 1 calc R U . . .
C46 C 0.89399(13) 0.27302(8) 0.60598(11) 0.0526(4) Uani 1 1 d . . . . .
H46A H 0.884639 0.261708 0.552949 0.079 Uiso 1 1 calc R U . . .
H46B H 0.973793 0.271212 0.629117 0.079 Uiso 1 1 calc R U . . .
H46C H 0.865916 0.314587 0.610156 0.079 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N4 1.8405(11) . ?
Al1 N5 1.8415(10) . ?
Al1 N1 1.9356(10) . ?
Al1 C30 1.9589(12) . ?
P1 N3 1.6864(11) . ?
P1 N2 1.6893(10) . ?
P1 C1 1.7536(11) . ?
P1 C31 1.7894(12) . ?
Si1 N3 1.7422(11) . ?
Si1 N2 1.7448(11) . ?
Si1 C8 1.8539(16) . ?
Si1 C9 1.8570(15) . ?
N1 C2 1.3600(14) . ?
N1 C18 1.4641(14) . ?
N2 C10 1.4845(17) . ?
N3 C14 1.4852(17) . ?
N4 C37 1.4391(15) . ?
N4 C41 1.4755(16) . ?
N5 C38 1.4243(16) . ?
N5 C44 1.4609(16) . ?
C1 C2 1.4144(15) . ?
C1 C6 1.5482(16) . ?
C2 C3 1.5350(15) . ?
C3 C7 1.5321(18) . ?
C3 C4 1.552(2) . ?
C3 H3 1.0000 . ?
C4 C5 1.5422(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.549(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.5371(19) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.520(2) . ?
C10 C13 1.530(2) . ?
C10 C11 1.5343(19) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.5218(19) . ?
C14 C15 1.526(2) . ?
C14 C17 1.537(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.4106(18) . ?
C18 C19 1.4116(17) . ?
C19 C20 1.3987(17) . ?
C19 C24 1.5192(19) . ?
C20 C21 1.379(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.4000(18) . ?
C22 H22 0.9500 . ?
C23 C27 1.5169(19) . ?
C24 C25 1.5307(19) . ?
C24 C26 1.5418(19) . ?
C24 H24 1.0000 . ?
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 C29 1.529(2) . ?
C27 C28 1.535(2) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.2976(17) . ?
C30 C31 1.5830(16) . ?
C31 C32 1.5013(17) . ?
C31 C35 1.5382(17) . ?
C32 C33 1.4957(19) . ?
C33 C34 1.519(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.506(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.3509(19) . ?
C37 C39 1.5122(19) . ?
C38 C40 1.5138(18) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.528(2) . ?
C41 C43 1.532(2) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.517(2) . ?
C44 C46 1.526(2) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
N4 Al1 N5 93.10(5) . . ?
N4 Al1 N1 114.14(5) . . ?
N5 Al1 N1 113.12(5) . . ?
N4 Al1 C30 118.22(5) . . ?
N5 Al1 C30 120.26(5) . . ?
N1 Al1 C30 99.10(4) . . ?
N3 P1 N2 86.12(5) . . ?
N3 P1 C1 115.20(6) . . ?
N2 P1 C1 113.28(5) . . ?
N3 P1 C31 112.20(6) . . ?
N2 P1 C31 113.83(5) . . ?
C1 P1 C31 113.47(5) . . ?
N3 Si1 N2 82.75(5) . . ?
N3 Si1 C8 115.12(7) . . ?
N2 Si1 C8 115.64(7) . . ?
N3 Si1 C9 116.32(7) . . ?
N2 Si1 C9 115.76(7) . . ?
C8 Si1 C9 109.37(8) . . ?
C2 N1 C18 118.05(9) . . ?
C2 N1 Al1 131.69(7) . . ?
C18 N1 Al1 110.19(7) . . ?
C10 N2 P1 133.02(9) . . ?
C10 N2 Si1 128.61(8) . . ?
P1 N2 Si1 95.44(6) . . ?
C14 N3 P1 132.11(8) . . ?
C14 N3 Si1 130.80(8) . . ?
P1 N3 Si1 95.64(5) . . ?
C37 N4 C41 117.11(10) . . ?
C37 N4 Al1 103.59(8) . . ?
C41 N4 Al1 120.20(8) . . ?
C38 N5 C44 117.38(10) . . ?
C38 N5 Al1 103.85(8) . . ?
C44 N5 Al1 131.39(9) . . ?
C2 C1 C6 105.19(9) . . ?
C2 C1 P1 138.62(9) . . ?
C6 C1 P1 114.94(8) . . ?
N1 C2 C1 135.32(10) . . ?
N1 C2 C3 119.40(10) . . ?
C1 C2 C3 105.26(9) . . ?
C7 C3 C2 101.98(10) . . ?
C7 C3 C4 101.33(11) . . ?
C2 C3 C4 106.51(10) . . ?
C7 C3 H3 115.1 . . ?
C2 C3 H3 115.1 . . ?
C4 C3 H3 115.1 . . ?
C5 C4 C3 103.08(11) . . ?
C5 C4 H4A 111.1 . . ?
C3 C4 H4A 111.1 . . ?
C5 C4 H4B 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.1 . . ?
C4 C5 C6 102.24(11) . . ?
C4 C5 H5A 111.3 . . ?
C6 C5 H5A 111.3 . . ?
C4 C5 H5B 111.3 . . ?
C6 C5 H5B 111.3 . . ?
H5A C5 H5B 109.2 . . ?
C7 C6 C1 101.57(10) . . ?
C7 C6 C5 100.27(11) . . ?
C1 C6 C5 108.70(11) . . ?
C7 C6 H6 114.9 . . ?
C1 C6 H6 114.9 . . ?
C5 C6 H6 114.9 . . ?
C3 C7 C6 92.88(10) . . ?
C3 C7 H7A 113.1 . . ?
C6 C7 H7A 113.1 . . ?
C3 C7 H7B 113.1 . . ?
C6 C7 H7B 113.1 . . ?
H7A C7 H7B 110.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C12 110.80(10) . . ?
N2 C10 C13 110.83(12) . . ?
C12 C10 C13 110.69(13) . . ?
N2 C10 C11 107.01(12) . . ?
C12 C10 C11 108.40(12) . . ?
C13 C10 C11 108.99(12) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C16 110.66(11) . . ?
N3 C14 C15 110.54(11) . . ?
C16 C14 C15 109.87(12) . . ?
N3 C14 C17 107.26(11) . . ?
C16 C14 C17 108.82(12) . . ?
C15 C14 C17 109.63(13) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 119.75(11) . . ?
C23 C18 N1 118.70(10) . . ?
C19 C18 N1 121.36(11) . . ?
C20 C19 C18 118.50(13) . . ?
C20 C19 C24 117.37(12) . . ?
C18 C19 C24 123.90(11) . . ?
C21 C20 C19 122.00(13) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 119.00(13) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C21 C22 C23 121.60(14) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C18 118.85(12) . . ?
C22 C23 C27 117.74(12) . . ?
C18 C23 C27 123.23(11) . . ?
C19 C24 C25 113.08(12) . . ?
C19 C24 C26 109.94(12) . . ?
C25 C24 C26 108.20(11) . . ?
C19 C24 H24 108.5 . . ?
C25 C24 H24 108.5 . . ?
C26 C24 H24 108.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 112.40(12) . . ?
C23 C27 C28 110.04(12) . . ?
C29 C27 C28 110.21(13) . . ?
C23 C27 H27 108.0 . . ?
C29 C27 H27 108.0 . . ?
C28 C27 H27 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C31 61.89(8) . . ?
C32 C30 Al1 153.39(10) . . ?
C31 C30 Al1 140.11(9) . . ?
C32 C31 C35 121.00(10) . . ?
C32 C31 C30 49.67(7) . . ?
C35 C31 C30 122.44(10) . . ?
C32 C31 P1 118.76(9) . . ?
C35 C31 P1 114.69(9) . . ?
C30 C31 P1 114.98(8) . . ?
C30 C32 C33 147.36(12) . . ?
C30 C32 C31 68.44(9) . . ?
C33 C32 C31 144.05(12) . . ?
C32 C33 C34 113.84(14) . . ?
C32 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
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 C31 114.74(12) . . ?
C36 C35 H35A 108.6 . . ?
C31 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C31 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
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 . . ?
C38 C37 N4 117.10(11) . . ?
C38 C37 C39 123.72(12) . . ?
N4 C37 C39 118.54(12) . . ?
C37 C38 N5 117.90(11) . . ?
C37 C38 C40 123.55(12) . . ?
N5 C38 C40 118.15(12) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 C42 115.36(12) . . ?
N4 C41 C43 113.04(11) . . ?
C42 C41 C43 109.77(13) . . ?
N4 C41 H41 106.0 . . ?
C42 C41 H41 106.0 . . ?
C43 C41 H41 106.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C44 C45 109.71(11) . . ?
N5 C44 C46 112.53(12) . . ?
C45 C44 C46 109.92(13) . . ?
N5 C44 H44 108.2 . . ?
C45 C44 H44 108.2 . . ?
C46 C44 H44 108.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
N3 P1 N2 C10 -159.47(12) . . . . ?
C1 P1 N2 C10 84.72(12) . . . . ?
C31 P1 N2 C10 -46.88(13) . . . . ?
N3 P1 N2 Si1 1.68(5) . . . . ?
C1 P1 N2 Si1 -114.13(6) . . . . ?
C31 P1 N2 Si1 114.26(6) . . . . ?
N3 Si1 N2 C10 160.77(11) . . . . ?
C8 Si1 N2 C10 -84.80(13) . . . . ?
C9 Si1 N2 C10 44.99(13) . . . . ?
N3 Si1 N2 P1 -1.63(5) . . . . ?
C8 Si1 N2 P1 112.80(7) . . . . ?
C9 Si1 N2 P1 -117.41(7) . . . . ?
N2 P1 N3 C14 -168.70(12) . . . . ?
C1 P1 N3 C14 -54.76(13) . . . . ?
C31 P1 N3 C14 77.11(12) . . . . ?
N2 P1 N3 Si1 -1.68(5) . . . . ?
C1 P1 N3 Si1 112.26(6) . . . . ?
C31 P1 N3 Si1 -115.87(6) . . . . ?
N2 Si1 N3 C14 168.92(12) . . . . ?
C8 Si1 N3 C14 53.96(13) . . . . ?
C9 Si1 N3 C14 -75.88(13) . . . . ?
N2 Si1 N3 P1 1.64(5) . . . . ?
C8 Si1 N3 P1 -113.33(7) . . . . ?
C9 Si1 N3 P1 116.84(8) . . . . ?
N5 Al1 N4 C37 18.66(8) . . . . ?
N1 Al1 N4 C37 -98.41(8) . . . . ?
C30 Al1 N4 C37 145.65(8) . . . . ?
N5 Al1 N4 C41 -114.43(9) . . . . ?
N1 Al1 N4 C41 128.49(9) . . . . ?
C30 Al1 N4 C41 12.56(11) . . . . ?
N4 Al1 N5 C38 -18.15(8) . . . . ?
N1 Al1 N5 C38 99.78(8) . . . . ?
C30 Al1 N5 C38 -143.59(8) . . . . ?
N4 Al1 N5 C44 129.89(12) . . . . ?
N1 Al1 N5 C44 -112.17(11) . . . . ?
C30 Al1 N5 C44 4.46(14) . . . . ?
N3 P1 C1 C2 90.56(14) . . . . ?
N2 P1 C1 C2 -172.49(13) . . . . ?
C31 P1 C1 C2 -40.71(16) . . . . ?
N3 P1 C1 C6 -74.20(11) . . . . ?
N2 P1 C1 C6 22.75(11) . . . . ?
C31 P1 C1 C6 154.54(9) . . . . ?
C18 N1 C2 C1 -164.85(13) . . . . ?
Al1 N1 C2 C1 11.7(2) . . . . ?
C18 N1 C2 C3 16.86(16) . . . . ?
Al1 N1 C2 C3 -166.60(9) . . . . ?
C6 C1 C2 N1 -179.04(13) . . . . ?
P1 C1 C2 N1 15.3(2) . . . . ?
C6 C1 C2 C3 -0.58(13) . . . . ?
P1 C1 C2 C3 -166.28(12) . . . . ?
N1 C2 C3 C7 -146.14(11) . . . . ?
C1 C2 C3 C7 35.11(13) . . . . ?
N1 C2 C3 C4 108.05(12) . . . . ?
C1 C2 C3 C4 -70.70(12) . . . . ?
C7 C3 C4 C5 -33.72(13) . . . . ?
C2 C3 C4 C5 72.55(12) . . . . ?
C3 C4 C5 C6 -3.89(14) . . . . ?
C2 C1 C6 C7 -33.93(13) . . . . ?
P1 C1 C6 C7 135.70(9) . . . . ?
C2 C1 C6 C5 71.22(12) . . . . ?
P1 C1 C6 C5 -119.15(10) . . . . ?
C4 C5 C6 C7 40.08(13) . . . . ?
C4 C5 C6 C1 -65.97(13) . . . . ?
C2 C3 C7 C6 -52.85(11) . . . . ?
C4 C3 C7 C6 56.95(11) . . . . ?
C1 C6 C7 C3 52.17(11) . . . . ?
C5 C6 C7 C3 -59.53(11) . . . . ?
P1 N2 C10 C12 -46.81(17) . . . . ?
Si1 N2 C10 C12 157.50(10) . . . . ?
P1 N2 C10 C13 76.48(15) . . . . ?
Si1 N2 C10 C13 -79.21(14) . . . . ?
P1 N2 C10 C11 -164.80(11) . . . . ?
Si1 N2 C10 C11 39.51(15) . . . . ?
P1 N3 C14 C16 -34.88(17) . . . . ?
Si1 N3 C14 C16 162.29(10) . . . . ?
P1 N3 C14 C15 87.06(14) . . . . ?
Si1 N3 C14 C15 -75.77(14) . . . . ?
P1 N3 C14 C17 -153.45(11) . . . . ?
Si1 N3 C14 C17 43.72(16) . . . . ?
C2 N1 C18 C23 82.72(14) . . . . ?
Al1 N1 C18 C23 -94.53(11) . . . . ?
C2 N1 C18 C19 -102.32(13) . . . . ?
Al1 N1 C18 C19 80.43(12) . . . . ?
C23 C18 C19 C20 5.72(18) . . . . ?
N1 C18 C19 C20 -169.19(11) . . . . ?
C23 C18 C19 C24 -168.56(12) . . . . ?
N1 C18 C19 C24 16.53(18) . . . . ?
C18 C19 C20 C21 -1.7(2) . . . . ?
C24 C19 C20 C21 172.97(14) . . . . ?
C19 C20 C21 C22 -2.7(2) . . . . ?
C20 C21 C22 C23 3.1(2) . . . . ?
C21 C22 C23 C18 1.0(2) . . . . ?
C21 C22 C23 C27 -174.32(14) . . . . ?
C19 C18 C23 C22 -5.38(19) . . . . ?
N1 C18 C23 C22 169.66(12) . . . . ?
C19 C18 C23 C27 169.63(12) . . . . ?
N1 C18 C23 C27 -15.33(18) . . . . ?
C20 C19 C24 C25 50.20(16) . . . . ?
C18 C19 C24 C25 -135.46(12) . . . . ?
C20 C19 C24 C26 -70.85(15) . . . . ?
C18 C19 C24 C26 103.49(14) . . . . ?
C22 C23 C27 C29 -60.25(17) . . . . ?
C18 C23 C27 C29 124.69(14) . . . . ?
C22 C23 C27 C28 62.99(17) . . . . ?
C18 C23 C27 C28 -112.07(14) . . . . ?
Al1 C30 C31 C32 160.31(15) . . . . ?
C32 C30 C31 C35 105.13(13) . . . . ?
Al1 C30 C31 C35 -94.56(15) . . . . ?
C32 C30 C31 P1 -107.51(10) . . . . ?
Al1 C30 C31 P1 52.80(16) . . . . ?
N3 P1 C31 C32 -178.86(9) . . . . ?
N2 P1 C31 C32 85.38(10) . . . . ?
C1 P1 C31 C32 -46.13(11) . . . . ?
N3 P1 C31 C35 27.11(11) . . . . ?
N2 P1 C31 C35 -68.65(11) . . . . ?
C1 P1 C31 C35 159.84(9) . . . . ?
N3 P1 C31 C30 -122.82(9) . . . . ?
N2 P1 C31 C30 141.41(8) . . . . ?
C1 P1 C31 C30 9.90(11) . . . . ?
C31 C30 C32 C33 -175.4(2) . . . . ?
Al1 C30 C32 C33 33.5(4) . . . . ?
Al1 C30 C32 C31 -151.1(2) . . . . ?
C35 C31 C32 C30 -108.11(13) . . . . ?
P1 C31 C32 C30 99.55(10) . . . . ?
C35 C31 C32 C33 67.7(2) . . . . ?
C30 C31 C32 C33 175.8(2) . . . . ?
P1 C31 C32 C33 -84.7(2) . . . . ?
C30 C32 C33 C34 65.5(3) . . . . ?
C31 C32 C33 C34 -107.1(2) . . . . ?
C32 C31 C35 C36 29.23(19) . . . . ?
C30 C31 C35 C36 -29.93(19) . . . . ?
P1 C31 C35 C36 -177.38(11) . . . . ?
C41 N4 C37 C38 119.81(13) . . . . ?
Al1 N4 C37 C38 -15.03(13) . . . . ?
C41 N4 C37 C39 -69.01(16) . . . . ?
Al1 N4 C37 C39 156.15(11) . . . . ?
N4 C37 C38 N5 1.22(17) . . . . ?
C39 C37 C38 N5 -169.46(12) . . . . ?
N4 C37 C38 C40 173.74(12) . . . . ?
C39 C37 C38 C40 3.1(2) . . . . ?
C44 N5 C38 C37 -140.13(12) . . . . ?
Al1 N5 C38 C37 13.30(13) . . . . ?
C44 N5 C38 C40 46.94(16) . . . . ?
Al1 N5 C38 C40 -159.63(10) . . . . ?
C37 N4 C41 C42 79.03(16) . . . . ?
Al1 N4 C41 C42 -153.85(11) . . . . ?
C37 N4 C41 C43 -48.44(16) . . . . ?
Al1 N4 C41 C43 78.67(13) . . . . ?
C38 N5 C44 C45 -173.28(11) . . . . ?
Al1 N5 C44 C45 42.08(16) . . . . ?
C38 N5 C44 C46 64.02(16) . . . . ?
Al1 N5 C44 C46 -80.62(16) . . . . ?

_refine_diff_density_max         0.347
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.040


# start Validation Reply Form
_vrf_PLAT910_3                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: Theta min = 2.75 deg. The theta value of missing reflections is below
2.64 deg. These reflections are therefore excluded.
;
