#------------------------------------------------------------------------------
#$Date: 2022-07-06 23:18:38 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276685 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/72/1567241.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_1567241
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            'C56 H55 Al N4 O5.5 P'
_chemical_formula_weight         929.99
_chemical_name_common            (TPP)[Al(azpMe4)2]
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 101.314(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.806(4)
_cell_length_b                   21.822(4)
_cell_length_c                   20.800(4)
_cell_measurement_reflns_used    3095
_cell_measurement_temperature    90.(2)
_cell_measurement_theta_max      25.0430
_cell_measurement_theta_min      2.4748
_cell_volume                     9705(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      90.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0507
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23418
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.33
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3928
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.497
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     987
_refine_ls_number_reflns         8549
_refine_ls_number_restraints     1606
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0830P)²+25.4929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2098
_reflns_number_gt                5440
_reflns_number_total             8549
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1-Me4.cif
_cod_data_source_block           TPP_Al_azpMe4_90K
_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        9705.(3)
_cod_original_formula_sum        'C56 H55 Al N4 O5.50 P'
_cod_database_code               1567241
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Al Al1 0.5 0.94781(7) 0.75 0.0331(4) Uani d TU P DS 1.0 . .
C C1 0.4513(5) 1.0146(7) 0.8437(7) 0.0359(19) Uani d U P D 0.514(4) A 1
C C2 0.4764(8) 1.0480(13) 0.9096(12) 0.039(2) Uani d U P D 0.514(4) A 1
C C3 0.4269(7) 1.0533(11) 0.9388(12) 0.038(2) Uani d U P D 0.514(4) A 1
H H3 0.433272 1.071679 0.981006 0.045 Uiso calc U P R 0.514(4) A 1
C C4 0.3646(8) 1.0327(10) 0.9098(10) 0.034(2) Uani d U P D 0.514(4) A 1
C C5 0.3416(5) 1.0103(6) 0.8569(6) 0.035(2) Uani d U P D 0.514(4) A 1
H H5 0.298787 1.004051 0.837902 0.042 Uiso calc U P R 0.514(4) A 1
C C6 0.4107(4) 0.9918(5) 0.8235(6) 0.0309(17) Uani d U P D 0.514(4) A 1
C C7 0.5359(12) 1.0603(8) 0.9392(13) 0.052(4) Uani d U P D 0.514(4) A 1
H H7A 0.537598 1.068065 0.985931 0.079 Uiso calc U P R 0.514(4) A 1
H H7B 0.550801 1.096498 0.919034 0.079 Uiso calc U P R 0.514(4) A 1
H H7C 0.562554 1.025103 0.93423 0.079 Uiso calc U P R 0.514(4) A 1
C C8 0.3063(11) 1.0572(9) 0.9521(11) 0.049(4) Uani d U P D 0.514(4) A 1
H H8A 0.294727 1.099662 0.939948 0.074 Uiso calc U P R 0.514(4) A 1
H H8B 0.322403 1.054754 0.999405 0.074 Uiso calc U P R 0.514(4) A 1
H H8C 0.269459 1.030832 0.940269 0.074 Uiso calc U P R 0.514(4) A 1
C C9 0.4283(5) 0.8757(7) 0.6529(7) 0.032(2) Uani d U P D 0.514(4) A 1
C C10 0.4031(8) 0.8391(13) 0.6027(12) 0.031(2) Uani d U P D 0.514(4) A 1
C C11 0.3409(7) 0.8282(14) 0.5699(13) 0.033(2) Uani d U P D 0.514(4) A 1
H H11 0.334654 0.804128 0.531073 0.039 Uiso calc U P R 0.514(4) A 1
C C12 0.2895(7) 0.8498(10) 0.5902(10) 0.031(2) Uani d U P D 0.514(4) A 1
C C13 0.3170(5) 0.8928(6) 0.6515(7) 0.033(2) Uani d U P D 0.514(4) A 1
H H13 0.28541 0.917443 0.664005 0.039 Uiso calc U P R 0.514(4) A 1
C C14 0.3589(4) 0.9004(5) 0.6800(6) 0.0266(17) Uani d U P D 0.514(4) A 1
C C15 0.4614(12) 0.8025(10) 0.5784(13) 0.044(4) Uani d U P D 0.514(4) A 1
H H15A 0.444664 0.777312 0.539884 0.066 Uiso calc U P R 0.514(4) A 1
H H15B 0.482917 0.776099 0.613872 0.066 Uiso calc U P R 0.514(4) A 1
H H15C 0.491039 0.832397 0.566948 0.066 Uiso calc U P R 0.514(4) A 1
C C16 0.2321(11) 0.8440(13) 0.5637(12) 0.051(4) Uani d U P D 0.514(4) A 1
H H16A 0.223569 0.866691 0.522214 0.076 Uiso calc U P R 0.514(4) A 1
H H16B 0.206158 0.86035 0.593167 0.076 Uiso calc U P R 0.514(4) A 1
H H16C 0.222443 0.800562 0.555226 0.076 Uiso calc U P R 0.514(4) A 1
O O1 0.4961(4) 1.0077(5) 0.8094(5) 0.0403(19) Uani d U P D 0.514(4) A 1
O O2 0.4864(4) 0.8871(5) 0.6814(5) 0.035(2) Uani d U P D 0.514(4) A 1
N N1 0.4116(2) 0.9563(3) 0.7673(3) 0.0257(13) Uani d U P D 0.514(4) A 1
N N2 0.3591(2) 0.9367(3) 0.7359(3) 0.0242(13) Uani d U P D 0.514(4) A 1
C C1' 0.4123(5) 0.8782(7) 0.6605(7) 0.0268(19) Uani d U P D 0.486(4) A 2
C C2' 0.4131(9) 0.8384(15) 0.5986(13) 0.034(2) Uani d U P D 0.486(4) A 2
C C3' 0.3528(8) 0.8290(14) 0.5715(14) 0.032(2) Uani d U P D 0.486(4) A 2
H H3' 0.343414 0.80333 0.533998 0.038 Uiso calc U P R 0.486(4) A 2
C C4' 0.3012(7) 0.8558(11) 0.5963(11) 0.034(2) Uani d U P D 0.486(4) A 2
C C5' 0.2984(4) 0.8853(7) 0.6455(7) 0.028(2) Uani d U P D 0.486(4) A 2
H H5' 0.262367 0.895926 0.662359 0.034 Uiso calc U P R 0.486(4) A 2
C C6' 0.3799(4) 0.9040(6) 0.6787(6) 0.0307(19) Uani d U P D 0.486(4) A 2
C C7' 0.4618(13) 0.8170(10) 0.5742(14) 0.045(4) Uani d U P D 0.486(4) A 2
H H7'1 0.44636 0.796875 0.532034 0.068 Uiso calc U P R 0.486(4) A 2
H H7'2 0.485379 0.787447 0.604968 0.068 Uiso calc U P R 0.486(4) A 2
H H7'3 0.489205 0.851191 0.567913 0.068 Uiso calc U P R 0.486(4) A 2
C C8' 0.2270(10) 0.8346(12) 0.5509(12) 0.042(4) Uani d U P D 0.486(4) A 2
H H8'A 0.206988 0.870278 0.526951 0.062 Uiso calc U P R 0.486(4) A 2
H H8'B 0.200877 0.81958 0.580933 0.062 Uiso calc U P R 0.486(4) A 2
H H8'C 0.231997 0.802159 0.519789 0.062 Uiso calc U P R 0.486(4) A 2
C C9' 0.4692(4) 1.0154(8) 0.8507(7) 0.0335(19) Uani d U P D 0.486(4) A 2
C C10' 0.4653(8) 1.0452(13) 0.9065(13) 0.038(2) Uani d U P D 0.486(4) A 2
C C11' 0.4149(7) 1.0578(12) 0.9384(12) 0.034(2) Uani d U P D 0.486(4) A 2
H H11' 0.423616 1.080478 0.978102 0.041 Uiso calc U P R 0.486(4) A 2
C C12' 0.3550(8) 1.0396(10) 0.9159(10) 0.035(2) Uani d U P D 0.486(4) A 2
C C13' 0.3583(5) 1.0008(6) 0.8513(6) 0.028(2) Uani d U P D 0.486(4) A 2
H H13' 0.321918 0.976466 0.837877 0.033 Uiso calc U P R 0.486(4) A 2
C C14' 0.3887(4) 0.9955(6) 0.8216(6) 0.0315(19) Uani d U P D 0.486(4) A 2
C C15' 0.5341(12) 1.0781(8) 0.9343(13) 0.051(4) Uani d U P D 0.486(4) A 2
H H15D 0.56679 1.046665 0.942502 0.077 Uiso calc U P R 0.486(4) A 2
H H15E 0.532784 1.099946 0.975169 0.077 Uiso calc U P R 0.486(4) A 2
H H15F 0.543363 1.10721 0.901559 0.077 Uiso calc U P R 0.486(4) A 2
C C16' 0.3083(12) 1.0424(10) 0.9434(12) 0.045(4) Uani d U P D 0.486(4) A 2
H H16D 0.317213 1.070779 0.980565 0.067 Uiso calc U P R 0.486(4) A 2
H H16E 0.299602 1.001557 0.959112 0.067 Uiso calc U P R 0.486(4) A 2
H H16F 0.27176 1.056928 0.911841 0.067 Uiso calc U P R 0.486(4) A 2
O O1' 0.4702(4) 0.8873(6) 0.6929(5) 0.0299(18) Uani d U P D 0.486(4) A 2
O O2' 0.5166(3) 1.0060(5) 0.8210(5) 0.0345(19) Uani d U P D 0.486(4) A 2
N N1' 0.4042(3) 0.9406(3) 0.7334(3) 0.0388(16) Uani d U P D 0.486(4) A 2
N N2' 0.3645(3) 0.9619(3) 0.7639(3) 0.0372(16) Uani d U P D 0.486(4) A 2
Al Al2 0.5 0.44035(7) 0.75 0.0328(4) Uani d TU P S 1.0 . .
C C17 0.5442(6) 0.4915(4) 0.6429(5) 0.0285(17) Uani d U P D 0.5 B 1
C C18 0.5662(10) 0.4973(5) 0.5843(6) 0.034(2) Uani d U P D 0.5 B 1
C C19 0.5716(10) 0.5562(5) 0.5611(6) 0.036(2) Uani d U P D 0.5 B 1
H H19 0.589472 0.561004 0.523241 0.043 Uiso calc U P R 0.5 B 1
C C20 0.5521(11) 0.6098(5) 0.5903(7) 0.034(2) Uani d U P D 0.5 B 1
C C21 0.5308(6) 0.6026(4) 0.6490(5) 0.031(2) Uani d U P D 0.5 B 1
H H21 0.51987 0.637493 0.671608 0.037 Uiso calc U P R 0.5 B 1
C C22 0.5258(5) 0.5453(4) 0.6736(4) 0.0279(17) Uani d U P D 0.5 B 1
C C23 0.5861(11) 0.4416(6) 0.5511(9) 0.052(4) Uani d U P D 0.5 B 1
H H23A 0.601993 0.454191 0.512207 0.077 Uiso calc U P R 0.5 B 1
H H23B 0.550108 0.414269 0.537877 0.077 Uiso calc U P R 0.5 B 1
H H23C 0.619021 0.419968 0.581469 0.077 Uiso calc U P R 0.5 B 1
C C24 0.5553(9) 0.6708(6) 0.5575(8) 0.043(3) Uani d U P D 0.5 B 1
H H24A 0.576015 0.665883 0.520025 0.065 Uiso calc U P R 0.5 B 1
H H24B 0.579126 0.699671 0.588878 0.065 Uiso calc U P R 0.5 B 1
H H24C 0.512877 0.686564 0.542199 0.065 Uiso calc U P R 0.5 B 1
O O3 0.5383(4) 0.4380(3) 0.6713(3) 0.0308(15) Uani d U P D 0.5 B 1
N N3 0.5025(3) 0.5328(3) 0.7305(3) 0.0308(15) Uani d U P D 0.5 B 1
C C17' 0.5429(6) 0.5096(4) 0.6554(4) 0.0294(18) Uani d U P D 0.5 B 2
C C18' 0.5614(11) 0.5065(5) 0.5930(6) 0.036(2) Uani d U P D 0.5 B 2
C C19' 0.5631(10) 0.5596(5) 0.5570(6) 0.037(2) Uani d U P D 0.5 B 2
H H19' 0.56855 0.556063 0.512893 0.044 Uiso calc U P R 0.5 B 2
C C20' 0.5572(11) 0.6187(5) 0.5827(7) 0.033(2) Uani d U P D 0.5 B 2
C C21' 0.5389(6) 0.6204(4) 0.6425(5) 0.0289(19) Uani d U P D 0.5 B 2
H H21' 0.531098 0.659119 0.660106 0.035 Uiso calc U P R 0.5 B 2
C C22' 0.5314(5) 0.5677(4) 0.6786(4) 0.0278(18) Uani d U P D 0.5 B 2
C C23' 0.5731(10) 0.4455(6) 0.5636(8) 0.046(3) Uani d U P D 0.5 B 2
H H23D 0.540345 0.416475 0.569608 0.068 Uiso calc U P R 0.5 B 2
H H23E 0.61396 0.4297 0.585464 0.068 Uiso calc U P R 0.5 B 2
H H23F 0.572562 0.450564 0.516703 0.068 Uiso calc U P R 0.5 B 2
C C24' 0.5664(9) 0.6760(6) 0.5460(8) 0.042(3) Uani d U P D 0.5 B 2
H H24D 0.610013 0.678419 0.540602 0.063 Uiso calc U P R 0.5 B 2
H H24E 0.556649 0.711792 0.570668 0.063 Uiso calc U P R 0.5 B 2
H H24F 0.538695 0.675334 0.502819 0.063 Uiso calc U P R 0.5 B 2
O O3' 0.5420(4) 0.4575(3) 0.6884(3) 0.0327(16) Uani d U P D 0.5 B 2
N N3' 0.5109(3) 0.5775(3) 0.7376(3) 0.0308(16) Uani d U P D 0.5 B 2
C C25 0.4099(6) 0.3719(4) 0.6619(6) 0.0297(18) Uani d U P D 0.5 B 1
C C26 0.3590(14) 0.3753(6) 0.6064(14) 0.034(2) Uani d U P D 0.5 B 1
C C27 0.3402(13) 0.3237(6) 0.5692(12) 0.037(2) Uani d U P D 0.5 B 1
H H27 0.308628 0.327842 0.530829 0.044 Uiso calc U P R 0.5 B 1
C C28 0.3659(6) 0.2653(5) 0.5859(6) 0.032(2) Uani d U P D 0.5 B 1
C C29 0.4127(4) 0.2625(4) 0.6403(5) 0.0290(19) Uani d U P D 0.5 B 1
H H29 0.431256 0.223862 0.652915 0.035 Uiso calc U P R 0.5 B 1
C C30 0.4346(4) 0.3140(4) 0.6784(5) 0.0288(18) Uani d U P D 0.5 B 1
C C31 0.3293(11) 0.4362(7) 0.5878(11) 0.041(4) Uani d U P D 0.5 B 1
H H31A 0.361877 0.46639 0.584681 0.061 Uiso calc U P R 0.5 B 1
H H31B 0.306085 0.449278 0.621248 0.061 Uiso calc U P R 0.5 B 1
H H31C 0.300635 0.432796 0.545363 0.061 Uiso calc U P R 0.5 B 1
C C32 0.3431(6) 0.2099(5) 0.5455(7) 0.040(3) Uani d U P D 0.5 B 1
H H32A 0.297442 0.211363 0.532603 0.061 Uiso calc U P R 0.5 B 1
H H32B 0.355557 0.172793 0.571262 0.061 Uiso calc U P R 0.5 B 1
H H32C 0.361534 0.2094 0.506105 0.061 Uiso calc U P R 0.5 B 1
O O4 0.4248(5) 0.4229(3) 0.6968(4) 0.0318(16) Uani d U P D 0.5 B 1
N N4 0.4825(3) 0.3031(3) 0.7326(3) 0.0328(14) Uani d U P D 0.5 B 1
C C25' 0.4056(6) 0.3881(4) 0.6593(6) 0.0299(17) Uani d U P D 0.5 B 2
C C26' 0.3572(14) 0.3827(6) 0.6041(14) 0.034(2) Uani d U P D 0.5 B 2
C C27' 0.3459(13) 0.3248(6) 0.5766(12) 0.037(2) Uani d U P D 0.5 B 2
H H27' 0.313456 0.320568 0.539119 0.044 Uiso calc U P R 0.5 B 2
C C28' 0.3799(6) 0.2720(5) 0.6011(6) 0.033(2) Uani d U P D 0.5 B 2
C C29' 0.4281(5) 0.2788(4) 0.6555(5) 0.0316(19) Uani d U P D 0.5 B 2
H H29' 0.451773 0.244158 0.673315 0.038 Uiso calc U P R 0.5 B 2
C C30' 0.4414(4) 0.3353(4) 0.6834(5) 0.0296(17) Uani d U P D 0.5 B 2
C C31' 0.3176(11) 0.4365(6) 0.5783(12) 0.039(4) Uani d U P D 0.5 B 2
H H31D 0.342541 0.46572 0.55856 0.059 Uiso calc U P R 0.5 B 2
H H31E 0.302277 0.456348 0.614387 0.059 Uiso calc U P R 0.5 B 2
H H31F 0.281977 0.422641 0.545144 0.059 Uiso calc U P R 0.5 B 2
C C32' 0.3645(6) 0.2121(5) 0.5662(6) 0.044(3) Uani d U P D 0.5 B 2
H H32D 0.378524 0.213079 0.524198 0.067 Uiso calc U P R 0.5 B 2
H H32E 0.319186 0.205465 0.558201 0.067 Uiso calc U P R 0.5 B 2
H H32F 0.385702 0.178707 0.59324 0.067 Uiso calc U P R 0.5 B 2
O O4' 0.4221(5) 0.4414(3) 0.6887(4) 0.0326(17) Uani d U P D 0.5 B 2
N N4' 0.4912(4) 0.3477(3) 0.7360(4) 0.0297(17) Uani d U P D 0.5 B 2
P P1 0.25204(4) 0.69375(4) 0.74929(5) 0.0318(3) Uani d U . . 1.0 . .
C C33 0.29877(18) 0.75090(17) 0.7968(2) 0.0372(9) Uani d U . . 1.0 . .
C C34 0.35689(18) 0.76916(19) 0.7843(2) 0.0425(10) Uani d U . . 1.0 . .
H H34 0.373461 0.749581 0.750621 0.051 Uiso calc U . R 1.0 . .
C C35 0.3899(2) 0.8151(2) 0.8203(2) 0.0478(11) Uani d U . . 1.0 . .
H H35 0.429426 0.826975 0.81179 0.057 Uiso calc U . R 1.0 . .
C C36 0.3662(2) 0.8441(2) 0.8688(2) 0.0530(12) Uani d U . . 1.0 . .
H H36 0.389464 0.875923 0.893607 0.064 Uiso calc U . R 1.0 . .
C C37 0.3085(2) 0.8270(2) 0.8817(2) 0.0529(11) Uani d U . . 1.0 . .
H H37 0.292017 0.847458 0.914975 0.063 Uiso calc U . R 1.0 . .
C C38 0.2750(2) 0.78022(19) 0.8461(2) 0.0458(10) Uani d U . . 1.0 . .
H H38 0.235735 0.768088 0.855209 0.055 Uiso calc U . R 1.0 . .
C C39 0.18458(17) 0.72791(18) 0.6992(2) 0.0350(9) Uani d U . . 1.0 . .
C C40 0.16727(18) 0.78798(18) 0.7077(2) 0.0402(10) Uani d U . . 1.0 . .
H H40 0.192501 0.813002 0.739823 0.048 Uiso calc U . R 1.0 . .
C C41 0.1133(2) 0.8116(2) 0.6696(2) 0.0476(11) Uani d U . . 1.0 . .
H H41 0.101581 0.852869 0.675439 0.057 Uiso calc U . R 1.0 . .
C C42 0.0763(2) 0.7753(2) 0.6229(2) 0.0509(11) Uani d U . . 1.0 . .
H H42 0.039309 0.791694 0.596733 0.061 Uiso calc U . R 1.0 . .
C C43 0.0932(2) 0.7152(2) 0.6143(2) 0.0500(11) Uani d U . . 1.0 . .
H H43 0.067431 0.69032 0.582506 0.06 Uiso calc U . R 1.0 . .
C C44 0.14738(18) 0.6911(2) 0.6518(2) 0.0415(10) Uani d U . . 1.0 . .
H H44 0.159204 0.649993 0.645326 0.05 Uiso calc U . R 1.0 . .
C C45 0.29702(17) 0.65680(18) 0.6972(2) 0.0355(9) Uani d U . . 1.0 . .
C C46 0.31939(19) 0.59742(18) 0.7094(2) 0.0412(10) Uani d U . . 1.0 . .
H H46 0.30807 0.573936 0.743734 0.049 Uiso calc U . R 1.0 . .
C C47 0.35847(19) 0.5729(2) 0.6708(2) 0.0499(11) Uani d U . . 1.0 . .
H H47 0.37382 0.532319 0.678727 0.06 Uiso calc U . R 1.0 . .
C C48 0.3751(2) 0.6066(2) 0.6216(2) 0.0516(12) Uani d U . . 1.0 . .
H H48 0.402116 0.589254 0.595817 0.062 Uiso calc U . R 1.0 . .
C C49 0.35298(19) 0.6655(2) 0.6090(2) 0.0489(11) Uani d U . . 1.0 . .
H H49 0.364718 0.68852 0.574604 0.059 Uiso calc U . R 1.0 . .
C C50 0.31375(18) 0.6911(2) 0.6465(2) 0.0419(10) Uani d U . . 1.0 . .
H H50 0.29834 0.731613 0.63797 0.05 Uiso calc U . R 1.0 . .
C C51 0.22926(18) 0.63881(17) 0.80375(19) 0.0348(9) Uani d U . . 1.0 . .
C C52 0.16778(19) 0.61768(18) 0.7957(2) 0.0384(9) Uani d U . . 1.0 . .
H H52 0.136255 0.634611 0.76237 0.046 Uiso calc U . R 1.0 . .
C C53 0.1526(2) 0.57175(19) 0.8365(2) 0.0475(11) Uani d U . . 1.0 . .
H H53 0.11079 0.55747 0.831431 0.057 Uiso calc U . R 1.0 . .
C C54 0.1990(2) 0.5473(2) 0.8843(2) 0.0522(12) Uani d U . . 1.0 . .
H H54 0.188976 0.51575 0.911939 0.063 Uiso calc U . R 1.0 . .
C C55 0.2602(2) 0.5681(2) 0.8925(2) 0.0528(12) Uani d U . . 1.0 . .
H H55 0.291698 0.550776 0.925519 0.063 Uiso calc U . R 1.0 . .
C C56 0.2752(2) 0.61387(19) 0.8529(2) 0.0447(10) Uani d U . . 1.0 . .
H H56 0.316927 0.628532 0.859026 0.054 Uiso calc U . R 1.0 . .
O O5 0.5 1.1326(3) 0.75 0.153(3) Uani d T P S 1.0 . .
O O6 0.3157(3) 0.4483(3) 0.7637(4) 0.174(3) Uani d . . . 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
O1 Al1 O1 2_656 . 87.7(8) ?
O1 Al1 O2 2_656 2_656 168.5(3) ?
O1 Al1 O2 . 2_656 90.7(5) ?
O1 Al1 O2 2_656 . 90.7(5) ?
O1 Al1 O2 . . 168.5(3) ?
O2 Al1 O2 2_656 . 93.1(8) ?
O1' Al1 O2' . . 166.7(4) ?
O1' Al1 O2' 2_656 . 89.3(5) ?
O1 Al1 O2' 2_656 2_656 13.9(4) ?
O1 Al1 O2' . 2_656 91.2(2) ?
O2 Al1 O2' 2_656 2_656 177.3(4) ?
O2 Al1 O2' . 2_656 84.7(6) ?
O1 Al1 N1 2_656 2_656 69.0(3) ?
O1 Al1 N1 . 2_656 103.2(3) ?
O2 Al1 N1 2_656 2_656 100.3(3) ?
O2 Al1 N1 . 2_656 86.9(3) ?
O1 Al1 N1 2_656 . 103.2(3) ?
O1 Al1 N1 . . 69.0(3) ?
O2 Al1 N1 2_656 . 86.9(3) ?
O2 Al1 N1 . . 100.3(3) ?
N1 Al1 N1 2_656 . 169.6(3) ?
O1 Al1 N1' 2_656 2_656 89.3(3) ?
O1 Al1 N1' . 2_656 97.0(3) ?
O2 Al1 N1' 2_656 2_656 79.6(3) ?
O2 Al1 N1' . 2_656 94.4(3) ?
N1 Al1 N1' 2_656 2_656 21.7(2) ?
N1 Al1 N1' . 2_656 160.5(3) ?
O1' Al1 N1' . . 67.1(3) ?
O1' Al1 N1' 2_656 . 106.1(3) ?
O2' Al1 N1' . . 102.2(3) ?
O2' Al1 N1' 2_656 . 83.7(3) ?
N1' Al1 N1' 2_656 . 171.3(4) ?
C6 C1 O1 . . 112.9(12) ?
C6 C1 C2 . . 135.5(16) ?
O1 C1 C2 . . 110.9(10) ?
C3 C2 C7 . . 124.(2) ?
C3 C2 C1 . . 105.3(13) ?
C7 C2 C1 . . 129.6(19) ?
C2 C3 C4 . . 123.8(16) ?
C2 C3 H3 . . 118.1 ?
C4 C3 H3 . . 118.1 ?
C5 C4 C3 . . 133.5(14) ?
C5 C4 C8 . . 111.3(16) ?
C3 C4 C8 . . 114.1(14) ?
C4 C5 C6 . . 102.0(11) ?
C4 C5 H5 . . 129.0 ?
C6 C5 H5 . . 129.0 ?
C1 C6 N1 . . 117.1(10) ?
C1 C6 C5 . . 116.4(12) ?
N1 C6 C5 . . 125.8(8) ?
C2 C7 H7A . . 109.5 ?
C2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C4 C8 H8A . . 109.5 ?
C4 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C4 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O2 C9 C10 . . 132.4(11) ?
O2 C9 C14 . . 126.8(10) ?
C10 C9 C14 . . 100.4(10) ?
C9 C10 C11 . . 133.0(15) ?
C9 C10 C15 . . 107.6(15) ?
C11 C10 C15 . . 119.4(18) ?
C12 C11 C10 . . 124.3(16) ?
C12 C11 H11 . . 117.8 ?
C10 C11 H11 . . 117.8 ?
C16 C12 C11 . . 129.3(18) ?
C16 C12 C13 . . 125.9(18) ?
C11 C12 C13 . . 104.3(11) ?
C14 C13 C12 . . 136.5(15) ?
C14 C13 H13 . . 111.8 ?
C12 C13 H13 . . 111.8 ?
C13 C14 N2 . . 116.0(10) ?
C13 C14 C9 . . 119.4(12) ?
N2 C14 C9 . . 124.2(8) ?
C10 C15 H15A . . 109.5 ?
C10 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C10 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C12 C16 H16A . . 109.5 ?
C12 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C12 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C1 O1 Al1 . . 125.9(8) ?
C9 O2 Al1 . . 117.3(6) ?
N2 N1 C6 . . 117.0(6) ?
N2 N1 Al1 . . 131.6(4) ?
C6 N1 Al1 . . 111.4(4) ?
N1 N2 C14 . . 118.0(6) ?
C6' C1' O1' . . 112.6(12) ?
C6' C1' C2' . . 136.7(16) ?
O1' C1' C2' . . 110.0(10) ?
C3' C2' C7' . . 125.(2) ?
C3' C2' C1' . . 105.3(13) ?
C7' C2' C1' . . 130.(2) ?
C2' C3' C4' . . 123.7(16) ?
C2' C3' H3' . . 118.1 ?
C4' C3' H3' . . 118.1 ?
C5' C4' C3' . . 132.9(13) ?
C5' C4' C8' . . 113.2(16) ?
C3' C4' C8' . . 113.5(14) ?
C4' C5' C6' . . 103.4(12) ?
C4' C5' H5' . . 128.3 ?
C6' C5' H5' . . 128.3 ?
C1' C6' N1' . . 115.5(10) ?
C1' C6' C5' . . 115.2(12) ?
N1' C6' C5' . . 128.3(9) ?
C2' C7' H7'1 . . 109.5 ?
C2' C7' H7'2 . . 109.5 ?
H7'1 C7' H7'2 . . 109.5 ?
C2' C7' H7'3 . . 109.5 ?
H7'1 C7' H7'3 . . 109.5 ?
H7'2 C7' H7'3 . . 109.5 ?
C4' C8' H8'A . . 109.5 ?
C4' C8' H8'B . . 109.5 ?
H8'A C8' H8'B . . 109.5 ?
C4' C8' H8'C . . 109.5 ?
H8'A C8' H8'C . . 109.5 ?
H8'B C8' H8'C . . 109.5 ?
O2' C9' C10' . . 131.7(11) ?
O2' C9' C14' . . 127.5(10) ?
C10' C9' C14' . . 100.7(11) ?
C9' C10' C11' . . 133.0(14) ?
C9' C10' C15' . . 107.7(16) ?
C11' C10' C15' . . 118.9(18) ?
C12' C11' C10' . . 124.3(16) ?
C12' C11' H11' . . 117.8 ?
C10' C11' H11' . . 117.8 ?
C16' C12' C11' . . 129.6(18) ?
C16' C12' C13' . . 125.2(19) ?
C11' C12' C13' . . 104.2(12) ?
C14' C13' C12' . . 136.5(15) ?
C14' C13' H13' . . 111.7 ?
C12' C13' H13' . . 111.7 ?
C13' C14' N2' . . 113.8(10) ?
C13' C14' C9' . . 119.1(13) ?
N2' C14' C9' . . 126.0(9) ?
C10' C15' H15D . . 109.5 ?
C10' C15' H15E . . 109.5 ?
H15D C15' H15E . . 109.5 ?
C10' C15' H15F . . 109.5 ?
H15D C15' H15F . . 109.5 ?
H15E C15' H15F . . 109.5 ?
C12' C16' H16D . . 109.5 ?
C12' C16' H16E . . 109.5 ?
H16D C16' H16E . . 109.5 ?
C12' C16' H16F . . 109.5 ?
H16D C16' H16F . . 109.5 ?
H16E C16' H16F . . 109.5 ?
C1' O1' Al1 . . 128.9(7) ?
C9' O2' Al1 . . 114.5(7) ?
N2' N1' C6' . . 115.5(7) ?
N2' N1' Al1 . . 131.5(5) ?
C6' N1' Al1 . . 112.9(5) ?
N1' N2' C14' . . 116.2(7) ?
O3' Al2 O3' 2_656 . 155.3(4) ?
O4 Al2 O4 . 2_656 155.9(4) ?
O3' Al2 O4' 2_656 . 87.8(4) ?
O3' Al2 O4' . . 91.9(4) ?
O4 Al2 O4' . 2_656 168.2(3) ?
O4 Al2 O4' 2_656 2_656 13.2(3) ?
O4 Al2 O3 . 2_656 91.2(4) ?
O4 Al2 O3 2_656 2_656 88.2(4) ?
O4 Al2 O3 . . 88.2(4) ?
O4 Al2 O3 2_656 . 91.2(4) ?
O3 Al2 O3 2_656 . 177.0(4) ?
O3' Al2 N4' 2_656 2_656 98.9(4) ?
O3' Al2 N4' . 2_656 105.5(4) ?
O4 Al2 N4' . 2_656 85.9(3) ?
O4 Al2 N4' 2_656 2_656 70.1(3) ?
O4' Al2 N4' . 2_656 98.8(3) ?
O4' Al2 N4' 2_656 2_656 82.6(3) ?
O3 Al2 N4' 2_656 2_656 84.2(3) ?
O3 Al2 N4' . 2_656 92.8(3) ?
O3' Al2 N4' 2_656 . 105.5(4) ?
O3' Al2 N4' . . 98.9(4) ?
O4' Al2 N4' . . 82.6(3) ?
O4' Al2 N4' 2_656 . 98.8(3) ?
N4' Al2 N4' 2_656 . 17.7(3) ?
O4 Al2 N3 . 2_656 105.5(3) ?
O4 Al2 N3 2_656 2_656 98.1(3) ?
O3 Al2 N3 2_656 2_656 80.3(2) ?
O3 Al2 N3 . 2_656 102.7(2) ?
O4 Al2 N3 . . 98.1(3) ?
O4 Al2 N3 2_656 . 105.5(3) ?
O3 Al2 N3 2_656 . 102.7(2) ?
O3 Al2 N3 . . 80.3(2) ?
N3 Al2 N3 2_656 . 23.5(3) ?
O3 C17 C18 . . 123.1(7) ?
O3 C17 C22 . . 117.6(6) ?
C18 C17 C22 . . 119.2(6) ?
C19 C18 C17 . . 117.0(7) ?
C19 C18 C23 . . 122.4(8) ?
C17 C18 C23 . . 120.4(7) ?
C18 C19 C20 . . 124.1(8) ?
C18 C19 H19 . . 118.0 ?
C20 C19 H19 . . 118.0 ?
C21 C20 C19 . . 117.4(7) ?
C21 C20 C24 . . 123.2(8) ?
C19 C20 C24 . . 119.4(8) ?
C22 C21 C20 . . 119.7(7) ?
C22 C21 H21 . . 120.2 ?
C20 C21 H21 . . 120.2 ?
C21 C22 N3 . . 124.3(7) ?
C21 C22 C17 . . 122.3(6) ?
N3 C22 C17 . . 113.4(6) ?
C18 C23 H23A . . 109.5 ?
C18 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C18 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C20 C24 H24A . . 109.5 ?
C20 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C20 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C17 O3 Al2 . . 116.0(5) ?
N3 N3 C22 2_656 . 162.3(11) ?
N3 N3 Al2 2_656 . 78.24(14) ?
C22 N3 Al2 . . 112.6(5) ?
O3' C17' C22' . . 125.1(7) ?
O3' C17' C18' . . 117.6(7) ?
C22' C17' C18' . . 117.1(6) ?
C19' C18' C17' . . 119.6(7) ?
C19' C18' C23' . . 119.6(8) ?
C17' C18' C23' . . 120.5(7) ?
C18' C19' C20' . . 123.0(8) ?
C18' C19' H19' . . 118.5 ?
C20' C19' H19' . . 118.5 ?
C21' C20' C19' . . 115.4(7) ?
C21' C20' C24' . . 122.0(8) ?
C19' C20' C24' . . 122.6(8) ?
C20' C21' C22' . . 123.2(7) ?
C20' C21' H21' . . 118.4 ?
C22' C21' H21' . . 118.4 ?
C17' C22' C21' . . 120.8(6) ?
C17' C22' N3' . . 123.4(7) ?
C21' C22' N3' . . 115.8(7) ?
C18' C23' H23D . . 109.5 ?
C18' C23' H23E . . 109.5 ?
H23D C23' H23E . . 109.5 ?
C18' C23' H23F . . 109.5 ?
H23D C23' H23F . . 109.5 ?
H23E C23' H23F . . 109.5 ?
C20' C24' H24D . . 109.5 ?
C20' C24' H24E . . 109.5 ?
H24D C24' H24E . . 109.5 ?
C20' C24' H24F . . 109.5 ?
H24D C24' H24F . . 109.5 ?
H24E C24' H24F . . 109.5 ?
C17' O3' Al2 . . 128.5(6) ?
N3' N3' C22' 2_656 . 159.1(14) ?
O4 C25 C30 . . 125.7(6) ?
O4 C25 C26 . . 117.5(6) ?
C30 C25 C26 . . 116.4(7) ?
C27 C26 C25 . . 120.4(7) ?
C27 C26 C31 . . 120.9(8) ?
C25 C26 C31 . . 118.7(8) ?
C26 C27 C28 . . 122.6(8) ?
C26 C27 H27 . . 118.7 ?
C28 C27 H27 . . 118.7 ?
C29 C28 C27 . . 116.2(7) ?
C29 C28 C32 . . 122.6(7) ?
C27 C28 C32 . . 121.2(7) ?
C28 C29 C30 . . 123.2(7) ?
C28 C29 H29 . . 118.4 ?
C30 C29 H29 . . 118.4 ?
C25 C30 N4 . . 123.0(7) ?
C25 C30 C29 . . 121.1(6) ?
N4 C30 C29 . . 115.9(7) ?
C26 C31 H31A . . 109.5 ?
C26 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C26 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C28 C32 H32A . . 109.5 ?
C28 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C28 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C25 O4 Al2 . . 126.6(7) ?
N4 N4 C30 2_656 . 169.2(7) ?
O4' C25' C26' . . 122.7(6) ?
O4' C25' C30' . . 117.8(6) ?
C26' C25' C30' . . 119.4(7) ?
C27' C26' C25' . . 117.2(7) ?
C27' C26' C31' . . 121.6(8) ?
C25' C26' C31' . . 121.1(8) ?
C26' C27' C28' . . 123.9(8) ?
C26' C27' H27' . . 118.1 ?
C28' C27' H27' . . 118.1 ?
C29' C28' C27' . . 117.6(7) ?
C29' C28' C32' . . 123.3(7) ?
C27' C28' C32' . . 119.0(8) ?
C30' C29' C28' . . 120.3(7) ?
C30' C29' H29' . . 119.8 ?
C28' C29' H29' . . 119.8 ?
C29' C30' N4' . . 124.7(7) ?
C29' C30' C25' . . 121.5(6) ?
N4' C30' C25' . . 113.8(7) ?
C26' C31' H31D . . 109.5 ?
C26' C31' H31E . . 109.5 ?
H31D C31' H31E . . 109.5 ?
C26' C31' H31F . . 109.5 ?
H31D C31' H31F . . 109.5 ?
H31E C31' H31F . . 109.5 ?
C28' C32' H32D . . 109.5 ?
C28' C32' H32E . . 109.5 ?
H32D C32' H32E . . 109.5 ?
C28' C32' H32F . . 109.5 ?
H32D C32' H32F . . 109.5 ?
H32E C32' H32F . . 109.5 ?
C25' O4' Al2 . . 114.8(5) ?
N4' N4' C30' 2_656 . 162.(2) ?
N4' N4' Al2 2_656 . 81.13(16) ?
C30' N4' Al2 . . 109.6(5) ?
C33 P1 C51 . . 108.55(19) ?
C33 P1 C45 . . 109.24(19) ?
C51 P1 C45 . . 109.59(18) ?
C33 P1 C39 . . 110.29(19) ?
C51 P1 C39 . . 110.47(18) ?
C45 P1 C39 . . 108.69(18) ?
C38 C33 C34 . . 119.2(4) ?
C38 C33 P1 . . 118.4(3) ?
C34 C33 P1 . . 122.4(3) ?
C35 C34 C33 . . 120.3(4) ?
C35 C34 H34 . . 119.9 ?
C33 C34 H34 . . 119.9 ?
C34 C35 C36 . . 120.5(4) ?
C34 C35 H35 . . 119.8 ?
C36 C35 H35 . . 119.8 ?
C35 C36 C37 . . 120.2(4) ?
C35 C36 H36 . . 119.9 ?
C37 C36 H36 . . 119.9 ?
C38 C37 C36 . . 119.8(5) ?
C38 C37 H37 . . 120.1 ?
C36 C37 H37 . . 120.1 ?
C37 C38 C33 . . 120.0(4) ?
C37 C38 H38 . . 120.0 ?
C33 C38 H38 . . 120.0 ?
C40 C39 C44 . . 119.9(4) ?
C40 C39 P1 . . 122.2(3) ?
C44 C39 P1 . . 117.9(3) ?
C41 C40 C39 . . 120.1(4) ?
C41 C40 H40 . . 119.9 ?
C39 C40 H40 . . 119.9 ?
C42 C41 C40 . . 120.2(4) ?
C42 C41 H41 . . 119.9 ?
C40 C41 H41 . . 119.9 ?
C41 C42 C43 . . 120.0(4) ?
C41 C42 H42 . . 120.0 ?
C43 C42 H42 . . 120.0 ?
C42 C43 C44 . . 120.5(5) ?
C42 C43 H43 . . 119.8 ?
C44 C43 H43 . . 119.8 ?
C43 C44 C39 . . 119.4(4) ?
C43 C44 H44 . . 120.3 ?
C39 C44 H44 . . 120.3 ?
C46 C45 C50 . . 120.2(4) ?
C46 C45 P1 . . 121.6(3) ?
C50 C45 P1 . . 118.0(3) ?
C47 C46 C45 . . 119.1(4) ?
C47 C46 H46 . . 120.4 ?
C45 C46 H46 . . 120.4 ?
C48 C47 C46 . . 120.7(4) ?
C48 C47 H47 . . 119.7 ?
C46 C47 H47 . . 119.7 ?
C47 C48 C49 . . 120.6(4) ?
C47 C48 H48 . . 119.7 ?
C49 C48 H48 . . 119.7 ?
C48 C49 C50 . . 120.0(4) ?
C48 C49 H49 . . 120.0 ?
C50 C49 H49 . . 120.0 ?
C49 C50 C45 . . 119.4(4) ?
C49 C50 H50 . . 120.3 ?
C45 C50 H50 . . 120.3 ?
C56 C51 C52 . . 119.6(4) ?
C56 C51 P1 . . 118.6(3) ?
C52 C51 P1 . . 121.7(3) ?
C53 C52 C51 . . 120.1(4) ?
C53 C52 H52 . . 120.0 ?
C51 C52 H52 . . 120.0 ?
C54 C53 C52 . . 119.3(4) ?
C54 C53 H53 . . 120.4 ?
C52 C53 H53 . . 120.4 ?
C53 C54 C55 . . 120.9(4) ?
C53 C54 H54 . . 119.5 ?
C55 C54 H54 . . 119.5 ?
C56 C55 C54 . . 120.0(5) ?
C56 C55 H55 . . 120.0 ?
C54 C55 H55 . . 120.0 ?
C55 C56 C51 . . 120.2(4) ?
C55 C56 H56 . . 119.9 ?
C51 C56 H56 . . 119.9 ?
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
Al1 O1' . 1.809(11) ?
Al1 O1' 2_656 1.809(11) ?
Al1 O1 2_656 1.813(11) ?
Al1 O1 . 1.813(11) ?
Al1 O2 2_656 1.927(10) ?
Al1 O2 . 1.927(10) ?
Al1 O2' . 1.928(10) ?
Al1 O2' 2_656 1.928(10) ?
Al1 N1 2_656 2.037(5) ?
Al1 N1 . 2.037(5) ?
Al1 N1' 2_656 2.055(6) ?
Al1 N1' . 2.055(6) ?
C1 C6 . 1.029(14) ?
C1 O1 . 1.326(12) ?
C1 C2 . 1.55(3) ?
C2 C3 . 1.34(2) ?
C2 C7 . 1.35(3) ?
C3 C4 . 1.45(2) ?
C3 H3 . 0.95 ?
C4 C5 . 1.22(2) ?
C4 C8 . 1.76(3) ?
C5 C6 . 1.824(13) ?
C5 H5 . 0.95 ?
C6 N1 . 1.405(11) ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 O2 . 1.313(12) ?
C9 C10 . 1.34(3) ?
C9 C14 . 1.798(12) ?
C10 C11 . 1.41(2) ?
C10 C15 . 1.66(3) ?
C11 C12 . 1.36(2) ?
C11 H11 . 0.95 ?
C12 C16 . 1.27(3) ?
C12 C13 . 1.60(2) ?
C13 C14 . 1.000(13) ?
C13 H13 . 0.95 ?
C14 N2 . 1.406(11) ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
N1 N2 . 1.276(6) ?
C1' C6' . 1.033(14) ?
C1' O1' . 1.324(12) ?
C1' C2' . 1.56(3) ?
C2' C3' . 1.34(2) ?
C2' C7' . 1.35(3) ?
C3' C4' . 1.45(2) ?
C3' H3' . 0.95 ?
C4' C5' . 1.22(2) ?
C4' C8' . 1.77(3) ?
C5' C6' . 1.822(13) ?
C5' H5' . 0.95 ?
C6' N1' . 1.406(11) ?
C7' H7'1 . 0.98 ?
C7' H7'2 . 0.98 ?
C7' H7'3 . 0.98 ?
C8' H8'A . 0.98 ?
C8' H8'B . 0.98 ?
C8' H8'C . 0.98 ?
C9' O2' . 1.320(12) ?
C9' C10' . 1.35(3) ?
C9' C14' . 1.795(13) ?
C10' C11' . 1.42(2) ?
C10' C15' . 1.66(3) ?
C11' C12' . 1.36(2) ?
C11' H11' . 0.95 ?
C12' C16' . 1.27(3) ?
C12' C13' . 1.60(2) ?
C13' C14' . 0.997(14) ?
C13' H13' . 0.95 ?
C14' N2' . 1.415(11) ?
C15' H15D . 0.98 ?
C15' H15E . 0.98 ?
C15' H15F . 0.98 ?
C16' H16D . 0.98 ?
C16' H16E . 0.98 ?
C16' H16F . 0.98 ?
N1' N2' . 1.259(7) ?
Al2 O3' 2_656 1.755(7) ?
Al2 O3' . 1.755(7) ?
Al2 O4 . 1.830(9) ?
Al2 O4 2_656 1.830(9) ?
Al2 O4' . 1.914(8) ?
Al2 O4' 2_656 1.914(8) ?
Al2 O3 2_656 1.979(7) ?
Al2 O3 . 1.979(7) ?
Al2 N4' 2_656 2.047(6) ?
Al2 N4' . 2.047(6) ?
Al2 N3 2_656 2.062(6) ?
Al2 N3 . 2.062(6) ?
C17 O3 . 1.327(7) ?
C17 C18 . 1.399(8) ?
C17 C22 . 1.430(9) ?
C18 C19 . 1.387(8) ?
C18 C23 . 1.504(9) ?
C19 C20 . 1.420(8) ?
C19 H19 . 0.95 ?
C20 C21 . 1.398(8) ?
C20 C24 . 1.504(9) ?
C21 C22 . 1.364(9) ?
C21 H21 . 0.95 ?
C22 N3 . 1.403(7) ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
N3 N3 2_656 0.840(10) ?
C17' O3' . 1.329(7) ?
C17' C22' . 1.397(9) ?
C17' C18' . 1.434(9) ?
C18' C19' . 1.384(8) ?
C18' C23' . 1.509(9) ?
C19' C20' . 1.413(8) ?
C19' H19' . 0.95 ?
C20' C21' . 1.380(8) ?
C20' C24' . 1.498(9) ?
C21' C22' . 1.400(9) ?
C21' H21' . 0.95 ?
C22' N3' . 1.403(7) ?
C23' H23D . 0.98 ?
C23' H23E . 0.98 ?
C23' H23F . 0.98 ?
C24' H24D . 0.98 ?
C24' H24E . 0.98 ?
C24' H24F . 0.98 ?
N3' N3' 2_656 0.765(9) ?
C25 O4 . 1.332(8) ?
C25 C30 . 1.390(9) ?
C25 C26 . 1.439(8) ?
C26 C27 . 1.381(8) ?
C26 C31 . 1.495(8) ?
C27 C28 . 1.408(8) ?
C27 H27 . 0.95 ?
C28 C29 . 1.369(9) ?
C28 C32 . 1.501(9) ?
C29 C30 . 1.403(10) ?
C29 H29 . 0.95 ?
C30 N4 . 1.399(8) ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
N4 N4 2_656 0.942(10) ?
C25' O4' . 1.330(7) ?
C25' C26' . 1.405(8) ?
C25' C30' . 1.425(9) ?
C26' C27' . 1.387(8) ?
C26' C31' . 1.493(8) ?
C27' C28' . 1.411(8) ?
C27' H27' . 0.95 ?
C28' C29' . 1.392(9) ?
C28' C32' . 1.501(9) ?
C29' C30' . 1.370(10) ?
C29' H29' . 0.95 ?
C30' N4' . 1.408(8) ?
C31' H31D . 0.98 ?
C31' H31E . 0.98 ?
C31' H31F . 0.98 ?
C32' H32D . 0.98 ?
C32' H32E . 0.98 ?
C32' H32F . 0.98 ?
N4' N4' 2_656 0.631(11) ?
P1 C33 . 1.782(4) ?
P1 C51 . 1.786(4) ?
P1 C45 . 1.790(4) ?
P1 C39 . 1.790(4) ?
C33 C38 . 1.392(6) ?
C33 C34 . 1.401(5) ?
C34 C35 . 1.368(6) ?
C34 H34 . 0.95 ?
C35 C36 . 1.374(7) ?
C35 H35 . 0.95 ?
C36 C37 . 1.389(6) ?
C36 H36 . 0.95 ?
C37 C38 . 1.384(6) ?
C37 H37 . 0.95 ?
C38 H38 . 0.95 ?
C39 C40 . 1.385(5) ?
C39 C44 . 1.401(6) ?
C40 C41 . 1.384(6) ?
C40 H40 . 0.95 ?
C41 C42 . 1.382(7) ?
C41 H41 . 0.95 ?
C42 C43 . 1.383(7) ?
C42 H42 . 0.95 ?
C43 C44 . 1.385(6) ?
C43 H43 . 0.95 ?
C44 H44 . 0.95 ?
C45 C46 . 1.390(5) ?
C45 C50 . 1.398(6) ?
C46 C47 . 1.387(6) ?
C46 H46 . 0.95 ?
C47 C48 . 1.365(7) ?
C47 H47 . 0.95 ?
C48 C49 . 1.381(6) ?
C48 H48 . 0.95 ?
C49 C50 . 1.383(6) ?
C49 H49 . 0.95 ?
C50 H50 . 0.95 ?
C51 C56 . 1.393(6) ?
C51 C52 . 1.396(5) ?
C52 C53 . 1.394(6) ?
C52 H52 . 0.95 ?
C53 C54 . 1.379(7) ?
C53 H53 . 0.95 ?
C54 C55 . 1.387(7) ?
C54 H54 . 0.95 ?
C55 C56 . 1.374(6) ?
C55 H55 . 0.95 ?
C56 H56 . 0.95 ?
