#------------------------------------------------------------------------------
#$Date: 2022-07-06 23:19:52 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276688 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/72/1567244.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1567244
loop_
_publ_author_name
'Takahashi, Kazuyuki'
'Noguchi, Takumi'
'Ueda, Keiji'
'Miyawaki, Atsuhiro'
'Murata, Suguru'
_publ_section_title
;
 Molecular Structures and Redox Properties of Homoleptic Aluminum(III)
 Complexes with Azobisphenolate (azp) Ligands
;
_journal_issue                   6
_journal_name_full               Inorganics
_journal_page_first              84
_journal_paper_doi               10.3390/inorganics10060084
_journal_volume                  10
_journal_year                    2022
_chemical_formula_sum            'C64 H68 Al N4 O4 P'
_chemical_formula_weight         1015.17
_chemical_name_common            (TTP)[Al(azpBu2)2]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                96.179(8)
_cell_angle_beta                 106.731(7)
_cell_angle_gamma                103.041(7)
_cell_formula_units_Z            2
_cell_length_a                   13.374(7)
_cell_length_b                   14.095(8)
_cell_length_c                   16.593(9)
_cell_measurement_reflns_used    4630
_cell_measurement_temperature    293.(2)
_cell_measurement_theta_max      26.2800
_cell_measurement_theta_min      2.4541
_cell_volume                     2868(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14118
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.30
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1125
_refine_ls_number_reflns         10014
_refine_ls_number_restraints     1878
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0776P)²+1.2988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1648
_reflns_number_gt                7356
_reflns_number_total             10014
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1-Bu2.cif
_cod_data_source_block           TPP_Al_azpBu2_293K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/MDPI/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        2868.(3)
_cod_database_code               1567244
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1 0.23894(5) 0.45535(5) 0.74589(4) 0.05096(19) Uani d U . . 1.0 . .
Al Al1 0.75940(7) 0.51886(5) 0.75524(5) 0.0515(2) Uani d U . . 1.0 . .
O O1 0.6822(2) 0.51434(18) 0.83769(18) 0.0524(6) Uani d U P D 0.816(3) A 1
O O2 0.8295(2) 0.54828(18) 0.67813(19) 0.0514(6) Uani d U P D 0.816(3) A 1
N N1 0.77676(18) 0.66653(18) 0.78809(14) 0.0407(6) Uani d U P D 0.816(3) A 1
N N2 0.84137(19) 0.74196(19) 0.77688(17) 0.0438(6) Uani d U P D 0.816(3) A 1
C C1 0.6606(3) 0.5986(2) 0.8588(3) 0.0471(7) Uani d U P D 0.816(3) A 1
C C2 0.5902(3) 0.6079(3) 0.9051(3) 0.0521(8) Uani d U P D 0.816(3) A 1
H H2 0.55993 0.554298 0.926626 0.063 Uiso calc U P R 0.816(3) A 1
C C3 0.5653(5) 0.6981(4) 0.9192(4) 0.0544(10) Uani d U P D 0.816(3) A 1
H H3 0.516846 0.702132 0.949026 0.065 Uiso calc U P R 0.816(3) A 1
C C4 0.6098(8) 0.7835(5) 0.8905(7) 0.0510(7) Uani d U P D 0.816(3) A 1
C C5 0.6856(4) 0.7732(3) 0.8470(3) 0.0496(8) Uani d U P D 0.816(3) A 1
H H5 0.720006 0.82707 0.828092 0.06 Uiso calc U P R 0.816(3) A 1
C C6 0.7072(3) 0.6847(2) 0.8334(3) 0.0447(7) Uani d U P D 0.816(3) A 1
C C7 0.8996(3) 0.6313(2) 0.6799(2) 0.0431(7) Uani d U P D 0.816(3) A 1
C C8 0.9694(3) 0.6334(3) 0.6304(3) 0.0485(8) Uani d U P D 0.816(3) A 1
H H8 0.962978 0.575645 0.59428 0.058 Uiso calc U P R 0.816(3) A 1
C C9 1.0469(5) 0.7183(3) 0.6336(5) 0.0497(11) Uani d U P D 0.816(3) A 1
H H9 1.091392 0.715585 0.59993 0.06 Uiso calc U P R 0.816(3) A 1
C C10 1.0610(6) 0.8081(3) 0.6857(5) 0.0484(8) Uani d U P D 0.816(3) A 1
C C11 0.9897(3) 0.8085(3) 0.7293(3) 0.0474(7) Uani d U P D 0.816(3) A 1
H H11 0.993763 0.868436 0.761414 0.057 Uiso calc U P R 0.816(3) A 1
C C12 0.9082(3) 0.7226(2) 0.7292(2) 0.0426(6) Uani d U P D 0.816(3) A 1
C C13 0.5738(4) 0.8794(4) 0.9053(3) 0.0602(9) Uani d U P D 0.816(3) A 1
C C14 0.4785(4) 0.8659(4) 0.9385(3) 0.0792(13) Uani d U P D 0.816(3) A 1
H H14A 0.454357 0.92512 0.93866 0.119 Uiso calc U P R 0.816(3) A 1
H H14B 0.500089 0.853074 0.995789 0.119 Uiso calc U P R 0.816(3) A 1
H H14C 0.420541 0.811106 0.902269 0.119 Uiso calc U P R 0.816(3) A 1
C C15 0.5423(4) 0.9162(4) 0.8200(3) 0.0821(14) Uani d U P D 0.816(3) A 1
H H15A 0.601622 0.924712 0.797481 0.123 Uiso calc U P R 0.816(3) A 1
H H15B 0.525549 0.978403 0.829314 0.123 Uiso calc U P R 0.816(3) A 1
H H15C 0.479909 0.868466 0.779893 0.123 Uiso calc U P R 0.816(3) A 1
C C16 0.6718(4) 0.9599(5) 0.9696(3) 0.0720(14) Uani d U P D 0.816(3) A 1
H H16A 0.733025 0.967176 0.949435 0.108 Uiso calc U P R 0.816(3) A 1
H H16B 0.689467 0.940423 1.024603 0.108 Uiso calc U P R 0.816(3) A 1
H H16C 0.653465 1.021803 0.97469 0.108 Uiso calc U P R 0.816(3) A 1
C C17 1.1499(4) 0.9025(3) 0.6959(3) 0.0622(8) Uani d U P D 0.816(3) A 1
C C18 1.2294(4) 0.8845(4) 0.6494(3) 0.0899(16) Uani d U P D 0.816(3) A 1
H H18A 1.193036 0.869711 0.588732 0.135 Uiso calc U P R 0.816(3) A 1
H H18B 1.256089 0.829655 0.666973 0.135 Uiso calc U P R 0.816(3) A 1
H H18C 1.289069 0.942764 0.663419 0.135 Uiso calc U P R 0.816(3) A 1
C C19 1.2149(4) 0.9365(4) 0.7919(3) 0.0794(14) Uani d U P D 0.816(3) A 1
H H19A 1.269925 0.997014 0.800081 0.119 Uiso calc U P R 0.816(3) A 1
H H19B 1.248201 0.886352 0.812409 0.119 Uiso calc U P R 0.816(3) A 1
H H19C 1.166933 0.947519 0.823142 0.119 Uiso calc U P R 0.816(3) A 1
C C20 1.0988(5) 0.9825(4) 0.6633(4) 0.0951(16) Uani d U P D 0.816(3) A 1
H H20A 1.154458 1.04293 0.672879 0.143 Uiso calc U P R 0.816(3) A 1
H H20B 1.049497 0.99314 0.693276 0.143 Uiso calc U P R 0.816(3) A 1
H H20C 1.060042 0.9621 0.60312 0.143 Uiso calc U P R 0.816(3) A 1
O O1' 0.8443(10) 0.5163(6) 0.6679(9) 0.0474(19) Uani d U P D 0.184(3) A 2
O O2' 0.7185(10) 0.5456(7) 0.8378(9) 0.0505(17) Uani d U P D 0.184(3) A 2
N N1' 0.8298(7) 0.6697(7) 0.7597(6) 0.0457(14) Uani d U P D 0.184(3) A 2
N N2' 0.7996(9) 0.7389(9) 0.7906(8) 0.0472(16) Uani d U P D 0.184(3) A 2
C C1' 0.9072(13) 0.6032(7) 0.6686(11) 0.0466(15) Uani d U P D 0.184(3) A 2
C C2' 0.9833(16) 0.6136(9) 0.6255(14) 0.0479(17) Uani d U P D 0.184(3) A 2
H H2' 0.986412 0.559315 0.590055 0.057 Uiso calc U P R 0.184(3) A 2
C C3' 1.055(3) 0.7065(11) 0.636(2) 0.0496(17) Uani d U P D 0.184(3) A 2
H H3' 1.105652 0.71144 0.607644 0.059 Uiso calc U P R 0.184(3) A 2
C C4' 1.055(3) 0.7937(12) 0.687(3) 0.0516(15) Uani d U P D 0.184(3) A 2
C C5' 0.9746(14) 0.7811(8) 0.7297(14) 0.0447(16) Uani d U P D 0.184(3) A 2
H H5' 0.969866 0.834326 0.765369 0.054 Uiso calc U P R 0.184(3) A 2
C C6' 0.9063(12) 0.6905(6) 0.7168(11) 0.0453(13) Uani d U P D 0.184(3) A 2
C C7' 0.6835(14) 0.6228(9) 0.8559(12) 0.0480(13) Uani d U P D 0.184(3) A 2
C C8' 0.6181(15) 0.6220(11) 0.9089(13) 0.0532(17) Uani d U P D 0.184(3) A 2
H H8' 0.600945 0.56594 0.932365 0.064 Uiso calc U P R 0.184(3) A 2
C C9' 0.578(2) 0.7009(15) 0.928(2) 0.0533(17) Uani d U P D 0.184(3) A 2
H H9' 0.535158 0.696651 0.962771 0.064 Uiso calc U P R 0.184(3) A 2
C C10' 0.602(4) 0.787(2) 0.894(3) 0.0522(14) Uani d U P D 0.184(3) A 2
C C11' 0.6750(17) 0.7925(11) 0.8523(16) 0.0401(15) Uani d U P D 0.184(3) A 2
H H11' 0.697597 0.852235 0.835253 0.048 Uiso calc U P R 0.184(3) A 2
C C12' 0.7210(14) 0.7138(8) 0.8314(13) 0.0446(14) Uani d U P D 0.184(3) A 2
C C13' 1.1421(12) 0.8915(10) 0.6966(11) 0.0640(18) Uani d U P D 0.184(3) A 2
C C14' 1.2412(16) 0.8666(17) 0.6824(13) 0.079(4) Uani d U P D 0.184(3) A 2
H H14D 1.224404 0.838378 0.623214 0.118 Uiso calc U P R 0.184(3) A 2
H H14E 1.262107 0.819789 0.717363 0.118 Uiso calc U P R 0.184(3) A 2
H H14F 1.29987 0.925874 0.697646 0.118 Uiso calc U P R 0.184(3) A 2
C C15' 1.1818(19) 0.9608(17) 0.7844(11) 0.082(4) Uani d U P D 0.184(3) A 2
H H15D 1.250707 1.005878 0.791814 0.123 Uiso calc U P R 0.184(3) A 2
H H15E 1.189275 0.922134 0.828927 0.123 Uiso calc U P R 0.184(3) A 2
H H15F 1.130211 0.997571 0.787145 0.123 Uiso calc U P R 0.184(3) A 2
C C16' 1.0992(18) 0.9513(16) 0.6270(12) 0.085(4) Uani d U P D 0.184(3) A 2
H H16D 1.100623 0.921155 0.572787 0.127 Uiso calc U P R 0.184(3) A 2
H H16E 1.144294 1.01821 0.6424 0.127 Uiso calc U P R 0.184(3) A 2
H H16F 1.026104 0.951412 0.622857 0.127 Uiso calc U P R 0.184(3) A 2
C C17' 0.5770(15) 0.8841(16) 0.8988(13) 0.0600(17) Uani d U P D 0.184(3) A 2
C C18' 0.4587(14) 0.8567(17) 0.8972(13) 0.072(4) Uani d U P D 0.184(3) A 2
H H18D 0.439088 0.915878 0.912852 0.108 Uiso calc U P R 0.184(3) A 2
H H18E 0.450468 0.813487 0.93715 0.108 Uiso calc U P R 0.184(3) A 2
H H18F 0.412388 0.823773 0.840658 0.108 Uiso calc U P R 0.184(3) A 2
C C19' 0.5827(18) 0.944(2) 0.8270(13) 0.071(4) Uani d U P D 0.184(3) A 2
H H19D 0.538364 0.903138 0.772665 0.106 Uiso calc U P R 0.184(3) A 2
H H19E 0.656362 0.964699 0.827591 0.106 Uiso calc U P R 0.184(3) A 2
H H19F 0.55675 1.001018 0.836122 0.106 Uiso calc U P R 0.184(3) A 2
C C20' 0.6494(17) 0.947(3) 0.9846(12) 0.072(4) Uani d U P D 0.184(3) A 2
H H20D 0.723524 0.962928 0.985629 0.108 Uiso calc U P R 0.184(3) A 2
H H20E 0.642024 0.911711 1.029599 0.108 Uiso calc U P R 0.184(3) A 2
H H20F 0.628549 1.007651 0.992834 0.108 Uiso calc U P R 0.184(3) A 2
O O3 0.8760(5) 0.5100(3) 0.8258(3) 0.0580(11) Uani d U P D 0.576(3) A 1
O O4 0.6260(5) 0.5076(3) 0.6625(4) 0.0651(13) Uani d U P D 0.576(3) A 1
N N3 0.7497(2) 0.3734(2) 0.74979(18) 0.0307(7) Uani d U P D 0.576(3) A 1
N N4 0.6754(2) 0.2911(2) 0.69725(18) 0.0313(7) Uani d U P D 0.576(3) A 1
C C21 0.9092(7) 0.4335(4) 0.8559(7) 0.0514(10) Uani d U P D 0.576(3) A 1
C C22 0.9958(9) 0.4285(7) 0.9071(6) 0.0520(13) Uani d U P D 0.576(3) A 1
H H22 1.048594 0.487283 0.935021 0.062 Uiso calc U P R 0.576(3) A 1
C C23 1.0177(10) 0.3414(6) 0.9244(8) 0.0498(15) Uani d U P D 0.576(3) A 1
H H23 1.082777 0.341648 0.964472 0.06 Uiso calc U P R 0.576(3) A 1
C C24 0.9397(11) 0.2501(6) 0.8804(9) 0.0464(11) Uani d U P D 0.576(3) A 1
C C25 0.8434(6) 0.2591(5) 0.8176(5) 0.0435(10) Uani d U P D 0.576(3) A 1
H H25 0.790994 0.201817 0.785444 0.052 Uiso calc U P R 0.576(3) A 1
C C26 0.8300(6) 0.3321(3) 0.8065(6) 0.0488(10) Uani d U P D 0.576(3) A 1
C C27 0.5705(6) 0.4112(4) 0.6325(5) 0.0540(10) Uani d U P D 0.576(3) A 1
C C28 0.4667(6) 0.4084(7) 0.5554(5) 0.0550(13) Uani d U P D 0.576(3) A 1
H H28 0.451349 0.466759 0.540999 0.066 Uiso calc U P R 0.576(3) A 1
C C29 0.4000(9) 0.3179(6) 0.5106(7) 0.0534(15) Uani d U P D 0.576(3) A 1
H H29 0.337227 0.317808 0.4678 0.064 Uiso calc U P R 0.576(3) A 1
C C30 0.4171(9) 0.2268(7) 0.5231(8) 0.0526(12) Uani d U P D 0.576(3) A 1
C C31 0.5060(5) 0.2244(5) 0.5808(4) 0.0498(11) Uani d U P D 0.576(3) A 1
H H31 0.522126 0.164297 0.587338 0.06 Uiso calc U P R 0.576(3) A 1
C C32 0.5918(5) 0.3309(4) 0.6436(5) 0.0516(10) Uani d U P D 0.576(3) A 1
C C33 0.9649(6) 0.1516(6) 0.8991(5) 0.0559(13) Uani d U P D 0.576(3) A 1
C C34 1.0851(7) 0.1514(9) 0.9209(5) 0.074(2) Uani d U P D 0.576(3) A 1
H H34A 1.107716 0.159108 0.871539 0.11 Uiso calc U P R 0.576(3) A 1
H H34B 1.093553 0.089775 0.937565 0.11 Uiso calc U P R 0.576(3) A 1
H H34C 1.128688 0.205166 0.967165 0.11 Uiso calc U P R 0.576(3) A 1
C C35 0.9408(7) 0.1313(8) 0.9889(6) 0.080(2) Uani d U P D 0.576(3) A 1
H H35A 0.866311 0.127768 0.982412 0.12 Uiso calc U P R 0.576(3) A 1
H H35B 0.986914 0.184389 1.034898 0.12 Uiso calc U P R 0.576(3) A 1
H H35C 0.955203 0.069827 1.001476 0.12 Uiso calc U P R 0.576(3) A 1
C C36 0.8859(10) 0.0548(8) 0.8565(5) 0.080(2) Uani d U P D 0.576(3) A 1
H H36A 0.877076 0.04437 0.796461 0.12 Uiso calc U P R 0.576(3) A 1
H H36B 0.817369 0.054381 0.864274 0.12 Uiso calc U P R 0.576(3) A 1
H H36C 0.911919 0.002909 0.881186 0.12 Uiso calc U P R 0.576(3) A 1
C C37 0.3370(7) 0.1316(7) 0.4665(6) 0.0720(14) Uani d U P D 0.576(3) A 1
C C38 0.3610(9) 0.0463(8) 0.5168(6) 0.108(3) Uani d U P D 0.576(3) A 1
H H38A 0.305331 -0.014128 0.489482 0.162 Uiso calc U P R 0.576(3) A 1
H H38B 0.362276 0.063929 0.574721 0.162 Uiso calc U P R 0.576(3) A 1
H H38C 0.430019 0.037072 0.517003 0.162 Uiso calc U P R 0.576(3) A 1
C C39 0.3487(8) 0.1235(8) 0.3845(7) 0.124(3) Uani d U P D 0.576(3) A 1
H H39A 0.289461 0.071706 0.345437 0.185 Uiso calc U P R 0.576(3) A 1
H H39B 0.415819 0.108154 0.387279 0.185 Uiso calc U P R 0.576(3) A 1
H H39C 0.348634 0.185138 0.364863 0.185 Uiso calc U P R 0.576(3) A 1
C C40 0.2296(8) 0.1336(10) 0.4969(6) 0.111(3) Uani d U P D 0.576(3) A 1
H H40A 0.208507 0.192928 0.485945 0.166 Uiso calc U P R 0.576(3) A 1
H H40B 0.247388 0.132304 0.55707 0.166 Uiso calc U P R 0.576(3) A 1
H H40C 0.170865 0.07681 0.465441 0.166 Uiso calc U P R 0.576(3) A 1
O O3' 0.6367(7) 0.4900(4) 0.6807(5) 0.0521(12) Uani d U P D 0.424(3) A 2
O O4' 0.9004(6) 0.5277(4) 0.8499(4) 0.0506(13) Uani d U P D 0.424(3) A 2
N N3' 0.6852(3) 0.3601(4) 0.7023(3) 0.0560(10) Uani d U P D 0.424(3) A 2
N N4' 0.7226(4) 0.3068(5) 0.7359(3) 0.0561(11) Uani d U P D 0.424(3) A 2
C C21' 0.5605(7) 0.4184(5) 0.6183(6) 0.0536(12) Uani d U P D 0.424(3) A 2
C C22' 0.4683(7) 0.4152(9) 0.5727(7) 0.0530(15) Uani d U P D 0.424(3) A 2
H H22' 0.447264 0.473727 0.572244 0.064 Uiso calc U P R 0.424(3) A 2
C C23' 0.3960(11) 0.3304(8) 0.5230(9) 0.0509(16) Uani d U P D 0.424(3) A 2
H H23' 0.331471 0.332337 0.483364 0.061 Uiso calc U P R 0.424(3) A 2
C C24' 0.4212(11) 0.2385(8) 0.5331(11) 0.0533(14) Uani d U P D 0.424(3) A 2
C C25' 0.5231(6) 0.2445(6) 0.5978(6) 0.0450(13) Uani d U P D 0.424(3) A 2
H H25' 0.53859 0.186248 0.612175 0.054 Uiso calc U P R 0.424(3) A 2
C C26' 0.5818(6) 0.3148(4) 0.6301(6) 0.0468(12) Uani d U P D 0.424(3) A 2
C C27' 0.8979(10) 0.4306(5) 0.8462(10) 0.0507(12) Uani d U P D 0.424(3) A 2
C C28' 1.0002(12) 0.4241(9) 0.9209(8) 0.0508(15) Uani d U P D 0.424(3) A 2
H H28' 1.05065 0.48127 0.955407 0.061 Uiso calc U P R 0.424(3) A 2
C C29' 1.0125(13) 0.3319(8) 0.9333(11) 0.0473(16) Uani d U P D 0.424(3) A 2
H H29' 1.073616 0.330429 0.977087 0.057 Uiso calc U P R 0.424(3) A 2
C C30' 0.9439(15) 0.2414(9) 0.8877(13) 0.0461(13) Uani d U P D 0.424(3) A 2
C C31' 0.8560(8) 0.2420(6) 0.8282(7) 0.0392(12) Uani d U P D 0.424(3) A 2
H H31' 0.806881 0.182316 0.797571 0.047 Uiso calc U P R 0.424(3) A 2
C C32' 0.8296(7) 0.3518(4) 0.8056(8) 0.0395(10) Uani d U P D 0.424(3) A 2
C C33' 0.3378(8) 0.1411(8) 0.4793(7) 0.0706(16) Uani d U P D 0.424(3) A 2
C C34' 0.3689(11) 0.0419(9) 0.4783(6) 0.090(3) Uani d U P D 0.424(3) A 2
H H34D 0.304655 -0.012038 0.452681 0.135 Uiso calc U P R 0.424(3) A 2
H H34E 0.403817 0.035325 0.535862 0.135 Uiso calc U P R 0.424(3) A 2
H H34F 0.417463 0.040745 0.445607 0.135 Uiso calc U P R 0.424(3) A 2
C C35' 0.3095(9) 0.1487(9) 0.3760(7) 0.093(3) Uani d U P D 0.424(3) A 2
H H35D 0.268388 0.084944 0.341658 0.14 Uiso calc U P R 0.424(3) A 2
H H35E 0.375766 0.169817 0.363303 0.14 Uiso calc U P R 0.424(3) A 2
H H35F 0.267891 0.195798 0.363599 0.14 Uiso calc U P R 0.424(3) A 2
C C36' 0.2193(9) 0.1291(12) 0.4605(7) 0.103(3) Uani d U P D 0.424(3) A 2
H H36D 0.201063 0.185977 0.439658 0.155 Uiso calc U P R 0.424(3) A 2
H H36E 0.201 0.122938 0.51194 0.155 Uiso calc U P R 0.424(3) A 2
H H36F 0.179567 0.070665 0.417941 0.155 Uiso calc U P R 0.424(3) A 2
C C37' 0.9640(8) 0.1448(8) 0.9154(7) 0.0523(15) Uani d U P D 0.424(3) A 2
C C38' 1.0669(9) 0.1408(11) 0.8884(7) 0.068(2) Uani d U P D 0.424(3) A 2
H H38D 1.050749 0.141755 0.828268 0.102 Uiso calc U P R 0.424(3) A 2
H H38E 1.086476 0.080978 0.900053 0.102 Uiso calc U P R 0.424(3) A 2
H H38F 1.126103 0.197035 0.920287 0.102 Uiso calc U P R 0.424(3) A 2
C C39' 0.9750(9) 0.1524(10) 1.0030(7) 0.067(2) Uani d U P D 0.424(3) A 2
H H39D 0.909178 0.160533 1.011571 0.101 Uiso calc U P R 0.424(3) A 2
H H39E 1.034058 0.208673 1.03522 0.101 Uiso calc U P R 0.424(3) A 2
H H39F 0.989168 0.093336 1.021824 0.101 Uiso calc U P R 0.424(3) A 2
C C40' 0.8819(13) 0.0633(10) 0.8287(6) 0.068(3) Uani d U P D 0.424(3) A 2
H H40D 0.898581 0.081961 0.779137 0.102 Uiso calc U P R 0.424(3) A 2
H H40E 0.808054 0.062224 0.822613 0.102 Uiso calc U P R 0.424(3) A 2
H H40F 0.891735 -0.001337 0.834353 0.102 Uiso calc U P R 0.424(3) A 2
C C41 0.2360(2) 0.5380(2) 0.83516(16) 0.0506(6) Uani d U . . 1.0 . .
C C42 0.1879(2) 0.6148(2) 0.82035(18) 0.0629(7) Uani d U . . 1.0 . .
H H42 0.16024 0.624959 0.764741 0.075 Uiso calc U . R 1.0 . .
C C43 0.1813(3) 0.6762(2) 0.88831(19) 0.0676(7) Uani d U . . 1.0 . .
H H43 0.148255 0.727124 0.878308 0.081 Uiso calc U . R 1.0 . .
C C44 0.2234(2) 0.6621(2) 0.97062(18) 0.0653(7) Uani d U . . 1.0 . .
H H44 0.218407 0.703354 1.016119 0.078 Uiso calc U . R 1.0 . .
C C45 0.2724(2) 0.5879(2) 0.98598(18) 0.0652(7) Uani d U . . 1.0 . .
H H45 0.301689 0.579611 1.041973 0.078 Uiso calc U . R 1.0 . .
C C46 0.2789(2) 0.5248(2) 0.91883(16) 0.0576(6) Uani d U . . 1.0 . .
H H46 0.311863 0.473947 0.9296 0.069 Uiso calc U . R 1.0 . .
C C47 0.3235(2) 0.3766(2) 0.78373(16) 0.0531(6) Uani d U . . 1.0 . .
C C48 0.2839(2) 0.3018(2) 0.8242(2) 0.0661(7) Uani d U . . 1.0 . .
H H48 0.216553 0.295375 0.831739 0.079 Uiso calc U . R 1.0 . .
C C49 0.3436(3) 0.2377(3) 0.8528(2) 0.0773(8) Uani d U . . 1.0 . .
H H49 0.316905 0.188079 0.879887 0.093 Uiso calc U . R 1.0 . .
C C50 0.4428(3) 0.2468(3) 0.8416(2) 0.0779(8) Uani d U . . 1.0 . .
H H50 0.482687 0.202452 0.859929 0.093 Uiso calc U . R 1.0 . .
C C51 0.4834(3) 0.3213(3) 0.8032(2) 0.0744(8) Uani d U . . 1.0 . .
H H51 0.551346 0.327768 0.796866 0.089 Uiso calc U . R 1.0 . .
C C52 0.4244(2) 0.3871(2) 0.77393(17) 0.0624(7) Uani d U . . 1.0 . .
H H52 0.45234 0.437448 0.748105 0.075 Uiso calc U . R 1.0 . .
C C53 0.2856(2) 0.5282(2) 0.67505(16) 0.0527(6) Uani d U . . 1.0 . .
C C54 0.3769(2) 0.6079(2) 0.70832(18) 0.0677(8) Uani d U . . 1.0 . .
H H54 0.41241 0.62377 0.767088 0.081 Uiso calc U . R 1.0 . .
C C55 0.4155(3) 0.6639(2) 0.65534(19) 0.0712(8) Uani d U . . 1.0 . .
H H55 0.477566 0.716608 0.678122 0.085 Uiso calc U . R 1.0 . .
C C56 0.3621(3) 0.6418(2) 0.56858(18) 0.0657(7) Uani d U . . 1.0 . .
H H56 0.387222 0.680388 0.532707 0.079 Uiso calc U . R 1.0 . .
C C57 0.2724(3) 0.5634(3) 0.53528(18) 0.0712(8) Uani d U . . 1.0 . .
H H57 0.236948 0.548458 0.476492 0.085 Uiso calc U . R 1.0 . .
C C58 0.2332(2) 0.5058(2) 0.58778(17) 0.0644(7) Uani d U . . 1.0 . .
H H58 0.172024 0.452242 0.564395 0.077 Uiso calc U . R 1.0 . .
C C59 0.1079(2) 0.3731(2) 0.68771(17) 0.0560(6) Uani d U . . 1.0 . .
C C60 0.1022(3) 0.2846(3) 0.6386(2) 0.0840(9) Uani d U . . 1.0 . .
H H60 0.16548 0.268387 0.637552 0.101 Uiso calc U . R 1.0 . .
C C61 0.0034(3) 0.2213(3) 0.5919(3) 0.1003(11) Uani d U . . 1.0 . .
H H61 -0.000313 0.161501 0.559893 0.12 Uiso calc U . R 1.0 . .
C C62 -0.0898(3) 0.2458(3) 0.5921(2) 0.0883(10) Uani d U . . 1.0 . .
H H62 -0.156684 0.202153 0.560585 0.106 Uiso calc U . R 1.0 . .
C C63 -0.0856(2) 0.3334(3) 0.63804(19) 0.0742(8) Uani d U . . 1.0 . .
H H63 -0.149428 0.350169 0.63643 0.089 Uiso calc U . R 1.0 . .
C C64 0.0132(2) 0.3977(2) 0.68708(17) 0.0614(7) Uani d U . . 1.0 . .
H H64 0.015998 0.45692 0.719409 0.074 Uiso calc U . R 1.0 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C47 P1 C59 . . 105.34(14) ?
C47 P1 C53 . . 112.27(13) ?
C59 P1 C53 . . 108.86(13) ?
C47 P1 C41 . . 109.78(13) ?
C59 P1 C41 . . 112.19(13) ?
C53 P1 C41 . . 108.43(13) ?
O2' Al1 O3' . . 96.2(6) ?
O3 Al1 O2 . . 90.3(3) ?
O3 Al1 O1 . . 94.3(3) ?
O2 Al1 O1 . . 168.54(11) ?
O3 Al1 O4 . . 169.9(2) ?
O2 Al1 O4 . . 86.2(3) ?
O1 Al1 O4 . . 90.9(3) ?
O3 Al1 N3 . . 72.91(18) ?
O2 Al1 N3 . . 101.18(12) ?
O1 Al1 N3 . . 90.21(11) ?
O4 Al1 N3 . . 98.45(16) ?
O3 Al1 N1 . . 99.35(17) ?
O2 Al1 N1 . . 88.11(10) ?
O1 Al1 N1 . . 80.81(9) ?
O4 Al1 N1 . . 90.01(16) ?
N3 Al1 N1 . . 167.78(11) ?
O2' Al1 O4' . . 82.5(5) ?
O3' Al1 O4' . . 169.3(3) ?
O2' Al1 O1' . . 165.3(5) ?
O3' Al1 O1' . . 95.2(5) ?
O4' Al1 O1' . . 88.1(5) ?
O2' Al1 N1' . . 91.7(4) ?
O3' Al1 N1' . . 106.0(4) ?
O4' Al1 N1' . . 84.7(3) ?
O1' Al1 N1' . . 76.2(3) ?
O2' Al1 N3' . . 107.3(4) ?
O3' Al1 N3' . . 64.2(2) ?
O4' Al1 N3' . . 105.91(18) ?
O1' Al1 N3' . . 86.1(3) ?
N1' Al1 N3' . . 159.1(3) ?
C1 O1 Al1 . . 113.6(2) ?
C7 O2 Al1 . . 128.4(2) ?
N2 N1 C6 . . 117.1(2) ?
N2 N1 Al1 . . 131.00(18) ?
C6 N1 Al1 . . 111.85(18) ?
N1 N2 C12 . . 116.4(2) ?
O1 C1 C2 . . 123.4(3) ?
O1 C1 C6 . . 120.5(2) ?
C2 C1 C6 . . 116.0(3) ?
C1 C2 C3 . . 119.8(3) ?
C1 C2 H2 . . 120.1 ?
C3 C2 H2 . . 120.1 ?
C2 C3 C4 . . 123.6(3) ?
C2 C3 H3 . . 118.2 ?
C4 C3 H3 . . 118.2 ?
C3 C4 C5 . . 115.4(3) ?
C3 C4 C13 . . 120.2(4) ?
C5 C4 C13 . . 124.4(4) ?
C6 C5 C4 . . 119.8(3) ?
C6 C5 H5 . . 120.1 ?
C4 C5 H5 . . 120.1 ?
C5 C6 C1 . . 125.3(3) ?
C5 C6 N1 . . 123.7(3) ?
C1 C6 N1 . . 110.9(2) ?
O2 C7 C8 . . 120.9(3) ?
O2 C7 C12 . . 122.8(3) ?
C8 C7 C12 . . 116.3(2) ?
C9 C8 C7 . . 122.3(3) ?
C9 C8 H8 . . 118.8 ?
C7 C8 H8 . . 118.8 ?
C8 C9 C10 . . 122.3(3) ?
C8 C9 H9 . . 118.9 ?
C10 C9 H9 . . 118.9 ?
C11 C10 C9 . . 115.9(3) ?
C11 C10 C17 . . 119.6(3) ?
C9 C10 C17 . . 124.5(3) ?
C10 C11 C12 . . 124.2(3) ?
C10 C11 H11 . . 117.9 ?
C12 C11 H11 . . 117.9 ?
N2 C12 C7 . . 127.3(2) ?
N2 C12 C11 . . 113.9(3) ?
C7 C12 C11 . . 118.7(3) ?
C14 C13 C15 . . 108.1(4) ?
C14 C13 C16 . . 109.4(4) ?
C15 C13 C16 . . 108.2(4) ?
C14 C13 C4 . . 114.0(4) ?
C15 C13 C4 . . 108.7(5) ?
C16 C13 C4 . . 108.4(6) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C13 C15 H15A . . 109.5 ?
C13 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C13 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C20 C17 C10 . . 109.5(5) ?
C20 C17 C18 . . 110.5(4) ?
C10 C17 C18 . . 111.9(4) ?
C20 C17 C19 . . 109.4(4) ?
C10 C17 C19 . . 108.1(5) ?
C18 C17 C19 . . 107.4(4) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C17 C20 H20A . . 109.5 ?
C17 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C17 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C1' O1' Al1 . . 114.2(5) ?
C7' O2' Al1 . . 127.1(8) ?
N2' N1' C6' . . 119.6(8) ?
N2' N1' Al1 . . 123.7(7) ?
C6' N1' Al1 . . 116.4(5) ?
N1' N2' C12' . . 117.3(10) ?
O1' C1' C2' . . 122.3(5) ?
O1' C1' C6' . . 122.0(4) ?
C2' C1' C6' . . 115.6(5) ?
C3' C2' C1' . . 119.2(7) ?
C3' C2' H2' . . 120.4 ?
C1' C2' H2' . . 120.4 ?
C2' C3' C4' . . 124.6(7) ?
C2' C3' H3' . . 117.7 ?
C4' C3' H3' . . 117.7 ?
C3' C4' C5' . . 115.0(6) ?
C3' C4' C13' . . 119.3(6) ?
C5' C4' C13' . . 125.6(6) ?
C6' C5' C4' . . 118.6(6) ?
C6' C5' H5' . . 120.7 ?
C4' C5' H5' . . 120.7 ?
C5' C6' C1' . . 127.0(5) ?
C5' C6' N1' . . 122.5(5) ?
C1' C6' N1' . . 110.1(4) ?
O2' C7' C8' . . 121.4(5) ?
O2' C7' C12' . . 121.0(5) ?
C8' C7' C12' . . 117.2(5) ?
C9' C8' C7' . . 122.8(7) ?
C9' C8' H8' . . 118.6 ?
C7' C8' H8' . . 118.6 ?
C8' C9' C10' . . 121.0(8) ?
C8' C9' H9' . . 119.5 ?
C10' C9' H9' . . 119.5 ?
C11' C10' C9' . . 116.2(8) ?
C11' C10' C17' . . 106.0(11) ?
C9' C10' C17' . . 137.5(12) ?
C10' C11' C12' . . 125.5(7) ?
C10' C11' H11' . . 117.2 ?
C12' C11' H11' . . 117.2 ?
N2' C12' C7' . . 128.6(7) ?
N2' C12' C11' . . 115.0(5) ?
C7' C12' C11' . . 116.3(6) ?
C14' C13' C15' . . 106.7(8) ?
C14' C13' C4' . . 109.0(14) ?
C15' C13' C4' . . 115.4(16) ?
C14' C13' C16' . . 107.3(8) ?
C15' C13' C16' . . 107.8(8) ?
C4' C13' C16' . . 110.(2) ?
C13' C14' H14D . . 109.5 ?
C13' C14' H14E . . 109.5 ?
H14D C14' H14E . . 109.5 ?
C13' C14' H14F . . 109.5 ?
H14D C14' H14F . . 109.5 ?
H14E C14' H14F . . 109.5 ?
C13' C15' H15D . . 109.5 ?
C13' C15' H15E . . 109.5 ?
H15D C15' H15E . . 109.5 ?
C13' C15' H15F . . 109.5 ?
H15D C15' H15F . . 109.5 ?
H15E C15' H15F . . 109.5 ?
C13' C16' H16D . . 109.5 ?
C13' C16' H16E . . 109.5 ?
H16D C16' H16E . . 109.5 ?
C13' C16' H16F . . 109.5 ?
H16D C16' H16F . . 109.5 ?
H16E C16' H16F . . 109.5 ?
C10' C17' C20' . . 107.(3) ?
C10' C17' C18' . . 102.6(19) ?
C20' C17' C18' . . 109.9(9) ?
C10' C17' C19' . . 120.(2) ?
C20' C17' C19' . . 109.6(9) ?
C18' C17' C19' . . 107.1(8) ?
C17' C18' H18D . . 109.5 ?
C17' C18' H18E . . 109.5 ?
H18D C18' H18E . . 109.5 ?
C17' C18' H18F . . 109.5 ?
H18D C18' H18F . . 109.5 ?
H18E C18' H18F . . 109.5 ?
C17' C19' H19D . . 109.5 ?
C17' C19' H19E . . 109.5 ?
H19D C19' H19E . . 109.5 ?
C17' C19' H19F . . 109.5 ?
H19D C19' H19F . . 109.5 ?
H19E C19' H19F . . 109.5 ?
C17' C20' H20D . . 109.5 ?
C17' C20' H20E . . 109.5 ?
H20D C20' H20E . . 109.5 ?
C17' C20' H20F . . 109.5 ?
H20D C20' H20F . . 109.5 ?
H20E C20' H20F . . 109.5 ?
C21 O3 Al1 . . 133.4(4) ?
C27 O4 Al1 . . 110.3(4) ?
N4 N3 C26 . . 103.2(3) ?
N4 N3 Al1 . . 131.8(2) ?
C26 N3 Al1 . . 125.0(3) ?
N3 N4 C32 . . 103.7(3) ?
C22 C21 O3 . . 132.4(7) ?
C22 C21 C26 . . 114.8(5) ?
O3 C21 C26 . . 112.1(4) ?
C21 C22 C23 . . 123.6(9) ?
C21 C22 H22 . . 118.2 ?
C23 C22 H22 . . 118.2 ?
C22 C23 C24 . . 119.3(8) ?
C22 C23 H23 . . 120.4 ?
C24 C23 H23 . . 120.4 ?
C23 C24 C25 . . 115.3(5) ?
C23 C24 C33 . . 119.4(7) ?
C25 C24 C33 . . 125.3(7) ?
C26 C25 C24 . . 122.2(6) ?
C26 C25 H25 . . 118.9 ?
C24 C25 H25 . . 118.9 ?
C25 C26 N3 . . 139.4(5) ?
C25 C26 C21 . . 124.6(4) ?
N3 C26 C21 . . 95.9(3) ?
C32 C27 O4 . . 134.3(5) ?
C32 C27 C28 . . 117.7(5) ?
O4 C27 C28 . . 107.0(6) ?
C29 C28 C27 . . 118.2(8) ?
C29 C28 H28 . . 120.9 ?
C27 C28 H28 . . 120.9 ?
C28 C29 C30 . . 126.1(8) ?
C28 C29 H29 . . 116.9 ?
C30 C29 H29 . . 116.9 ?
C31 C30 C29 . . 118.5(6) ?
C31 C30 C37 . . 120.9(7) ?
C29 C30 C37 . . 120.5(7) ?
C30 C31 C32 . . 119.8(6) ?
C30 C31 H31 . . 120.1 ?
C32 C31 H31 . . 120.1 ?
C27 C32 N4 . . 140.8(4) ?
C27 C32 C31 . . 119.3(4) ?
N4 C32 C31 . . 99.9(4) ?
C36 C33 C24 . . 121.6(8) ?
C36 C33 C34 . . 115.1(9) ?
C24 C33 C34 . . 115.8(8) ?
C36 C33 C35 . . 87.8(6) ?
C24 C33 C35 . . 108.0(9) ?
C34 C33 C35 . . 101.7(6) ?
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 ?
C33 C35 H35A . . 109.5 ?
C33 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C33 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C33 C36 H36A . . 109.5 ?
C33 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C33 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C39 C37 C30 . . 108.9(9) ?
C39 C37 C38 . . 116.1(7) ?
C30 C37 C38 . . 105.3(7) ?
C39 C37 C40 . . 130.8(7) ?
C30 C37 C40 . . 100.0(8) ?
C38 C37 C40 . . 92.3(8) ?
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 ?
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 ?
C37 C40 H40A . . 109.5 ?
C37 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C37 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C21' O3' Al1 . . 145.3(6) ?
C27' O4' Al1 . . 101.1(4) ?
N4' N3' C26' . . 115.3(5) ?
N4' N3' Al1 . . 117.6(4) ?
C26' N3' Al1 . . 126.8(4) ?
N3' N4' C32' . . 115.4(6) ?
C22' C21' O3' . . 131.9(8) ?
C22' C21' C26' . . 115.1(7) ?
O3' C21' C26' . . 109.5(4) ?
C21' C22' C23' . . 123.3(11) ?
C21' C22' H22' . . 118.3 ?
C23' C22' H22' . . 118.3 ?
C22' C23' C24' . . 118.5(9) ?
C22' C23' H23' . . 120.8 ?
C24' C23' H23' . . 120.8 ?
C23' C24' C25' . . 115.9(6) ?
C23' C24' C33' . . 119.0(8) ?
C25' C24' C33' . . 125.1(8) ?
C26' C25' C24' . . 122.1(7) ?
C26' C25' H25' . . 118.9 ?
C24' C25' H25' . . 118.9 ?
C25' C26' N3' . . 142.6(7) ?
C25' C26' C21' . . 123.8(6) ?
N3' C26' C21' . . 92.7(3) ?
C32' C27' O4' . . 134.0(6) ?
C32' C27' C28' . . 118.0(6) ?
O4' C27' C28' . . 107.4(6) ?
C29' C28' C27' . . 118.4(9) ?
C29' C28' H28' . . 120.8 ?
C27' C28' H28' . . 120.8 ?
C28' C29' C30' . . 126.9(10) ?
C28' C29' H29' . . 116.5 ?
C30' C29' H29' . . 116.5 ?
C31' C30' C29' . . 117.4(8) ?
C31' C30' C37' . . 121.9(9) ?
C29' C30' C37' . . 120.3(9) ?
C30' C31' C32' . . 120.9(7) ?
C30' C31' H31' . . 119.6 ?
C32' C31' H31' . . 119.6 ?
C27' C32' N4' . . 145.1(5) ?
C27' C32' C31' . . 118.2(5) ?
N4' C32' C31' . . 96.7(4) ?
C36' C33' C24' . . 120.6(10) ?
C36' C33' C34' . . 113.5(10) ?
C24' C33' C34' . . 120.4(8) ?
C36' C33' C35' . . 83.1(6) ?
C24' C33' C35' . . 108.7(10) ?
C34' C33' C35' . . 100.3(7) ?
C33' C34' H34D . . 109.5 ?
C33' C34' H34E . . 109.5 ?
H34D C34' H34E . . 109.5 ?
C33' C34' H34F . . 109.5 ?
H34D C34' H34F . . 109.5 ?
H34E C34' H34F . . 109.5 ?
C33' C35' H35D . . 109.5 ?
C33' C35' H35E . . 109.5 ?
H35D C35' H35E . . 109.5 ?
C33' C35' H35F . . 109.5 ?
H35D C35' H35F . . 109.5 ?
H35E C35' H35F . . 109.5 ?
C33' C36' H36D . . 109.5 ?
C33' C36' H36E . . 109.5 ?
H36D C36' H36E . . 109.5 ?
C33' C36' H36F . . 109.5 ?
H36D C36' H36F . . 109.5 ?
H36E C36' H36F . . 109.5 ?
C39' C37' C30' . . 108.2(12) ?
C39' C37' C38' . . 117.7(8) ?
C30' C37' C38' . . 100.9(12) ?
C39' C37' C40' . . 133.0(9) ?
C30' C37' C40' . . 100.0(9) ?
C38' C37' C40' . . 92.0(9) ?
C37' C38' H38D . . 109.5 ?
C37' C38' H38E . . 109.5 ?
H38D C38' H38E . . 109.5 ?
C37' C38' H38F . . 109.5 ?
H38D C38' H38F . . 109.5 ?
H38E C38' H38F . . 109.5 ?
C37' C39' H39D . . 109.5 ?
C37' C39' H39E . . 109.5 ?
H39D C39' H39E . . 109.5 ?
C37' C39' H39F . . 109.5 ?
H39D C39' H39F . . 109.5 ?
H39E C39' H39F . . 109.5 ?
C37' C40' H40D . . 109.5 ?
C37' C40' H40E . . 109.5 ?
H40D C40' H40E . . 109.5 ?
C37' C40' H40F . . 109.5 ?
H40D C40' H40F . . 109.5 ?
H40E C40' H40F . . 109.5 ?
C42 C41 C46 . . 119.4(3) ?
C42 C41 P1 . . 119.5(2) ?
C46 C41 P1 . . 121.1(2) ?
C43 C42 C41 . . 120.0(3) ?
C43 C42 H42 . . 120.0 ?
C41 C42 H42 . . 120.0 ?
C44 C43 C42 . . 120.1(3) ?
C44 C43 H43 . . 119.9 ?
C42 C43 H43 . . 119.9 ?
C45 C44 C43 . . 120.4(3) ?
C45 C44 H44 . . 119.8 ?
C43 C44 H44 . . 119.8 ?
C44 C45 C46 . . 120.5(3) ?
C44 C45 H45 . . 119.8 ?
C46 C45 H45 . . 119.8 ?
C45 C46 C41 . . 119.6(3) ?
C45 C46 H46 . . 120.2 ?
C41 C46 H46 . . 120.2 ?
C52 C47 C48 . . 119.7(3) ?
C52 C47 P1 . . 122.7(2) ?
C48 C47 P1 . . 117.6(2) ?
C49 C48 C47 . . 120.4(3) ?
C49 C48 H48 . . 119.8 ?
C47 C48 H48 . . 119.8 ?
C48 C49 C50 . . 120.0(3) ?
C48 C49 H49 . . 120.0 ?
C50 C49 H49 . . 120.0 ?
C49 C50 C51 . . 120.1(3) ?
C49 C50 H50 . . 120.0 ?
C51 C50 H50 . . 120.0 ?
C50 C51 C52 . . 120.9(3) ?
C50 C51 H51 . . 119.6 ?
C52 C51 H51 . . 119.6 ?
C47 C52 C51 . . 118.9(3) ?
C47 C52 H52 . . 120.5 ?
C51 C52 H52 . . 120.5 ?
C58 C53 C54 . . 119.2(3) ?
C58 C53 P1 . . 121.4(2) ?
C54 C53 P1 . . 119.4(2) ?
C55 C54 C53 . . 120.6(3) ?
C55 C54 H54 . . 119.7 ?
C53 C54 H54 . . 119.7 ?
C54 C55 C56 . . 119.9(3) ?
C54 C55 H55 . . 120.1 ?
C56 C55 H55 . . 120.1 ?
C57 C56 C55 . . 119.9(3) ?
C57 C56 H56 . . 120.1 ?
C55 C56 H56 . . 120.1 ?
C56 C57 C58 . . 120.9(3) ?
C56 C57 H57 . . 119.6 ?
C58 C57 H57 . . 119.6 ?
C53 C58 C57 . . 119.5(3) ?
C53 C58 H58 . . 120.2 ?
C57 C58 H58 . . 120.2 ?
C64 C59 C60 . . 119.5(3) ?
C64 C59 P1 . . 121.9(2) ?
C60 C59 P1 . . 118.5(2) ?
C61 C60 C59 . . 120.0(3) ?
C61 C60 H60 . . 120.0 ?
C59 C60 H60 . . 120.0 ?
C60 C61 C62 . . 120.2(4) ?
C60 C61 H61 . . 119.9 ?
C62 C61 H61 . . 119.9 ?
C63 C62 C61 . . 120.6(3) ?
C63 C62 H62 . . 119.7 ?
C61 C62 H62 . . 119.7 ?
C62 C63 C64 . . 120.3(3) ?
C62 C63 H63 . . 119.9 ?
C64 C63 H63 . . 119.9 ?
C63 C64 C59 . . 119.5(3) ?
C63 C64 H64 . . 120.3 ?
C59 C64 H64 . . 120.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 C47 . 1.793(3) ?
P1 C59 . 1.793(3) ?
P1 C53 . 1.794(3) ?
P1 C41 . 1.799(3) ?
Al1 O2' . 1.652(12) ?
Al1 O3' . 1.677(6) ?
Al1 O3 . 1.699(5) ?
Al1 O2 . 1.821(3) ?
Al1 O1 . 1.935(3) ?
Al1 O4 . 1.953(5) ?
Al1 N3 . 2.016(3) ?
Al1 N1 . 2.037(3) ?
Al1 O4' . 2.046(6) ?
Al1 O1' . 2.084(11) ?
Al1 N1' . 2.106(10) ?
Al1 N3' . 2.199(6) ?
O1 C1 . 1.318(3) ?
O2 C7 . 1.315(3) ?
N1 N2 . 1.277(3) ?
N1 C6 . 1.402(3) ?
N2 C12 . 1.403(3) ?
C1 C2 . 1.395(4) ?
C1 C6 . 1.400(4) ?
C2 C3 . 1.398(5) ?
C2 H2 . 0.93 ?
C3 C4 . 1.411(5) ?
C3 H3 . 0.93 ?
C4 C5 . 1.426(4) ?
C4 C13 . 1.553(6) ?
C5 C6 . 1.352(4) ?
C5 H5 . 0.93 ?
C7 C8 . 1.406(4) ?
C7 C12 . 1.412(4) ?
C8 C9 . 1.380(5) ?
C8 H8 . 0.93 ?
C9 C10 . 1.395(5) ?
C9 H9 . 0.93 ?
C10 C11 . 1.354(4) ?
C10 C17 . 1.528(5) ?
C11 C12 . 1.434(4) ?
C11 H11 . 0.93 ?
C13 C14 . 1.510(6) ?
C13 C15 . 1.538(6) ?
C13 C16 . 1.551(6) ?
C14 H14A . 0.96 ?
C14 H14B . 0.96 ?
C14 H14C . 0.96 ?
C15 H15A . 0.96 ?
C15 H15B . 0.96 ?
C15 H15C . 0.96 ?
C16 H16A . 0.96 ?
C16 H16B . 0.96 ?
C16 H16C . 0.96 ?
C17 C20 . 1.517(6) ?
C17 C18 . 1.530(6) ?
C17 C19 . 1.540(6) ?
C18 H18A . 0.96 ?
C18 H18B . 0.96 ?
C18 H18C . 0.96 ?
C19 H19A . 0.96 ?
C19 H19B . 0.96 ?
C19 H19C . 0.96 ?
C20 H20A . 0.96 ?
C20 H20B . 0.96 ?
C20 H20C . 0.96 ?
O1' C1' . 1.318(4) ?
O2' C7' . 1.318(4) ?
N1' N2' . 1.252(12) ?
N1' C6' . 1.403(4) ?
N2' C12' . 1.407(5) ?
C1' C2' . 1.394(6) ?
C1' C6' . 1.397(5) ?
C2' C3' . 1.394(7) ?
C2' H2' . 0.93 ?
C3' C4' . 1.415(7) ?
C3' H3' . 0.93 ?
C4' C5' . 1.434(6) ?
C4' C13' . 1.551(8) ?
C5' C6' . 1.347(6) ?
C5' H5' . 0.93 ?
C7' C8' . 1.407(6) ?
C7' C12' . 1.414(6) ?
C8' C9' . 1.379(7) ?
C8' H8' . 0.93 ?
C9' C10' . 1.394(7) ?
C9' H9' . 0.93 ?
C10' C11' . 1.349(7) ?
C10' C17' . 1.48(3) ?
C11' C12' . 1.442(6) ?
C11' H11' . 0.93 ?
C13' C14' . 1.520(8) ?
C13' C15' . 1.540(8) ?
C13' C16' . 1.556(8) ?
C14' H14D . 0.96 ?
C14' H14E . 0.96 ?
C14' H14F . 0.96 ?
C15' H15D . 0.96 ?
C15' H15E . 0.96 ?
C15' H15F . 0.96 ?
C16' H16D . 0.96 ?
C16' H16E . 0.96 ?
C16' H16F . 0.96 ?
C17' C20' . 1.518(8) ?
C17' C18' . 1.534(8) ?
C17' C19' . 1.540(8) ?
C18' H18D . 0.96 ?
C18' H18E . 0.96 ?
C18' H18F . 0.96 ?
C19' H19D . 0.96 ?
C19' H19E . 0.96 ?
C19' H19F . 0.96 ?
C20' H20D . 0.96 ?
C20' H20E . 0.96 ?
C20' H20F . 0.96 ?
O3 C21 . 1.347(4) ?
O4 C27 . 1.354(4) ?
N3 N4 . 1.362(4) ?
N3 C26 . 1.481(4) ?
N4 C32 . 1.474(4) ?
C21 C22 . 1.246(8) ?
C21 C26 . 1.550(5) ?
C22 C23 . 1.365(10) ?
C22 H22 . 0.93 ?
C23 C24 . 1.425(11) ?
C23 H23 . 0.93 ?
C24 C25 . 1.446(9) ?
C24 C33 . 1.544(7) ?
C25 C26 . 1.109(6) ?
C25 H25 . 0.93 ?
C27 C32 . 1.248(6) ?
C27 C28 . 1.583(8) ?
C28 C29 . 1.370(10) ?
C28 H28 . 0.93 ?
C29 C30 . 1.380(11) ?
C29 H29 . 0.93 ?
C30 C31 . 1.305(10) ?
C30 C37 . 1.527(8) ?
C31 C32 . 1.688(6) ?
C31 H31 . 0.93 ?
C33 C36 . 1.479(13) ?
C33 C34 . 1.543(12) ?
C33 C35 . 1.653(13) ?
C34 H34A . 0.96 ?
C34 H34B . 0.96 ?
C34 H34C . 0.96 ?
C35 H35A . 0.96 ?
C35 H35B . 0.96 ?
C35 H35C . 0.96 ?
C36 H36A . 0.96 ?
C36 H36B . 0.96 ?
C36 H36C . 0.96 ?
C37 C39 . 1.409(13) ?
C37 C38 . 1.576(14) ?
C37 C40 . 1.659(14) ?
C38 H38A . 0.96 ?
C38 H38B . 0.96 ?
C38 H38C . 0.96 ?
C39 H39A . 0.96 ?
C39 H39B . 0.96 ?
C39 H39C . 0.96 ?
C40 H40A . 0.96 ?
C40 H40B . 0.96 ?
C40 H40C . 0.96 ?
O3' C21' . 1.354(4) ?
O4' C27' . 1.355(4) ?
N3' N4' . 1.107(7) ?
N3' C26' . 1.496(4) ?
N4' C32' . 1.505(4) ?
C21' C22' . 1.235(9) ?
C21' C26' . 1.571(6) ?
C22' C23' . 1.360(10) ?
C22' H22' . 0.93 ?
C23' C24' . 1.425(12) ?
C23' H23' . 0.93 ?
C24' C25' . 1.450(10) ?
C24' C33' . 1.549(8) ?
C25' C26' . 1.084(7) ?
C25' H25' . 0.93 ?
C27' C32' . 1.245(7) ?
C27' C28' . 1.587(9) ?
C28' C29' . 1.376(11) ?
C28' H28' . 0.93 ?
C29' C30' . 1.381(12) ?
C29' H29' . 0.93 ?
C30' C31' . 1.301(11) ?
C30' C37' . 1.538(12) ?
C31' C32' . 1.719(7) ?
C31' H31' . 0.93 ?
C33' C36' . 1.490(13) ?
C33' C34' . 1.547(12) ?
C33' C35' . 1.666(13) ?
C34' H34D . 0.96 ?
C34' H34E . 0.96 ?
C34' H34F . 0.96 ?
C35' H35D . 0.96 ?
C35' H35E . 0.96 ?
C35' H35F . 0.96 ?
C36' H36D . 0.96 ?
C36' H36E . 0.96 ?
C36' H36F . 0.96 ?
C37' C39' . 1.407(14) ?
C37' C38' . 1.577(14) ?
C37' C40' . 1.661(15) ?
C38' H38D . 0.96 ?
C38' H38E . 0.96 ?
C38' H38F . 0.96 ?
C39' H39D . 0.96 ?
C39' H39E . 0.96 ?
C39' H39F . 0.96 ?
C40' H40D . 0.96 ?
C40' H40E . 0.96 ?
C40' H40F . 0.96 ?
C41 C42 . 1.388(4) ?
C41 C46 . 1.391(4) ?
C42 C43 . 1.382(4) ?
C42 H42 . 0.93 ?
C43 C44 . 1.374(4) ?
C43 H43 . 0.93 ?
C44 C45 . 1.363(4) ?
C44 H44 . 0.93 ?
C45 C46 . 1.385(4) ?
C45 H45 . 0.93 ?
C46 H46 . 0.93 ?
C47 C52 . 1.383(4) ?
C47 C48 . 1.395(4) ?
C48 C49 . 1.371(4) ?
C48 H48 . 0.93 ?
C49 C50 . 1.373(5) ?
C49 H49 . 0.93 ?
C50 C51 . 1.374(5) ?
C50 H50 . 0.93 ?
C51 C52 . 1.387(4) ?
C51 H51 . 0.93 ?
C52 H52 . 0.93 ?
C53 C58 . 1.380(4) ?
C53 C54 . 1.384(4) ?
C54 C55 . 1.374(4) ?
C54 H54 . 0.93 ?
C55 C56 . 1.375(4) ?
C55 H55 . 0.93 ?
C56 C57 . 1.362(4) ?
C56 H56 . 0.93 ?
C57 C58 . 1.385(4) ?
C57 H57 . 0.93 ?
C58 H58 . 0.93 ?
C59 C64 . 1.383(4) ?
C59 C60 . 1.388(4) ?
C60 C61 . 1.368(5) ?
C60 H60 . 0.93 ?
C61 C62 . 1.368(5) ?
C61 H61 . 0.93 ?
C62 C63 . 1.360(5) ?
C62 H62 . 0.93 ?
C63 C64 . 1.382(4) ?
C63 H63 . 0.93 ?
C64 H64 . 0.93 ?
