#------------------------------------------------------------------------------
#$Date: 2022-07-06 23:20:14 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276689 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/72/1567245.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_1567245
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            'C58 H52 Al N4 O4 P'
_chemical_formula_weight         926.98
_chemical_name_common            (TPP)[Al(phsalMe2)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                91.243(14)
_cell_angle_beta                 104.039(13)
_cell_angle_gamma                101.050(12)
_cell_formula_units_Z            2
_cell_length_a                   13.324(13)
_cell_length_b                   13.763(13)
_cell_length_c                   14.190(14)
_cell_measurement_reflns_used    3034
_cell_measurement_temperature    273.(2)
_cell_measurement_theta_max      24.7845
_cell_measurement_theta_min      2.1922
_cell_volume                     2471(4)
_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      273.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0228
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11791
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.48
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         8574
_refine_ls_number_restraints     1458
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0581
_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)+(0.0933P)²+0.6632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1771
_reflns_number_gt                5628
_reflns_number_total             8574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            2-Me2.cif
_cod_data_source_block           TPP_Al_phsalMe2_273K
_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        2471.(4)
_cod_database_code               1567245
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 0.77620(6) 0.30760(5) 0.32865(6) 0.0430(2) Uani d U . . 1.0 . .
Al Al1 0.66710(8) 0.28881(7) 0.75672(7) 0.0542(3) Uani d U . . 1.0 . .
O O1 0.6154(7) 0.1767(5) 0.8306(7) 0.0490(16) Uani d U P D 0.534(4) A 1
O O2 0.6996(7) 0.4005(8) 0.7013(6) 0.0545(16) Uani d U P D 0.534(4) A 1
N N1 0.6501(4) 0.3650(4) 0.8702(3) 0.0366(10) Uani d U P D 0.534(4) A 1
C C1 0.5762(12) 0.2036(7) 0.9027(11) 0.0464(18) Uani d U P D 0.534(4) A 1
C C2 0.5147(10) 0.1426(14) 0.9520(14) 0.051(2) Uani d U P D 0.534(4) A 1
H H2 0.499386 0.075376 0.932227 0.062 Uiso calc U P R 0.534(4) A 1
C C3 0.4776(19) 0.1653(11) 1.0182(18) 0.053(2) Uani d U P D 0.534(4) A 1
H H3 0.448078 0.113747 1.050572 0.064 Uiso calc U P R 0.534(4) A 1
C C4 0.4756(14) 0.2632(10) 1.0500(12) 0.048(2) Uani d U P D 0.534(4) A 1
C C5 0.5328(10) 0.3388(10) 1.0132(8) 0.047(2) Uani d U P D 0.534(4) A 1
H H5A 0.58711 0.376482 1.066667 0.057 Uiso calc U P R 0.534(4) A 1
H H5AB 0.486434 0.382773 0.985003 0.057 Uiso calc U P R 0.534(4) A 1
C C6 0.5915(10) 0.3057(7) 0.9279(8) 0.0403(17) Uani d U P D 0.534(4) A 1
C C7 0.7478(12) 0.4901(10) 0.7428(8) 0.0493(18) Uani d U P D 0.534(4) A 1
C C8 0.7854(11) 0.5625(13) 0.6816(15) 0.059(2) Uani d U P D 0.534(4) A 1
H H8 0.774549 0.550913 0.614745 0.071 Uiso calc U P R 0.534(4) A 1
C C9 0.8458(17) 0.6619(14) 0.7387(10) 0.058(2) Uani d U P D 0.534(4) A 1
H H9 0.882672 0.711573 0.709333 0.069 Uiso calc U P R 0.534(4) A 1
C C10 0.8433(15) 0.6745(12) 0.8348(10) 0.056(2) Uani d U P D 0.534(4) A 1
C C11 0.7956(11) 0.5926(8) 0.8758(11) 0.059(2) Uani d U P D 0.534(4) A 1
H H11 0.799231 0.60119 0.94182 0.071 Uiso calc U P R 0.534(4) A 1
C C12 0.7552(11) 0.5209(8) 0.8410(7) 0.0482(17) Uani d U P D 0.534(4) A 1
C C13 0.7029(4) 0.4595(4) 0.9008(4) 0.0408(12) Uani d U P D 0.534(4) A 1
H H13 0.704767 0.484553 0.962695 0.049 Uiso calc U P R 0.534(4) A 1
C C14 0.4315(10) 0.3156(9) 1.1148(12) 0.061(3) Uani d U P D 0.534(4) A 1
H H14A 0.446665 0.384635 1.12105 0.073 Uiso calc U P R 0.534(4) A 1
H H14B 0.388043 0.280224 1.149988 0.073 Uiso calc U P R 0.534(4) A 1
C C15 0.9148(11) 0.7876(10) 0.8682(11) 0.072(3) Uani d U P D 0.534(4) A 1
H H15A 0.984847 0.790192 0.860371 0.108 Uiso calc U P R 0.534(4) A 1
H H15B 0.918441 0.803823 0.935239 0.108 Uiso calc U P R 0.534(4) A 1
H H15C 0.882706 0.834385 0.828365 0.108 Uiso calc U P R 0.534(4) A 1
O O1' 0.7168(9) 0.3962(8) 0.6760(7) 0.0561(19) Uani d U P D 0.466(4) A 2
O O2' 0.6376(9) 0.2071(6) 0.8453(8) 0.0524(19) Uani d U P D 0.466(4) A 2
N N1' 0.6928(5) 0.4147(4) 0.8485(5) 0.0543(14) Uani d U P D 0.466(4) A 2
C C1' 0.7557(14) 0.4864(12) 0.7204(8) 0.053(2) Uani d U P D 0.466(4) A 2
C C2' 0.8066(12) 0.5691(14) 0.6844(16) 0.054(2) Uani d U P D 0.466(4) A 2
H H2' 0.819748 0.557917 0.624004 0.065 Uiso calc U P R 0.466(4) A 2
C C3' 0.8370(18) 0.6546(16) 0.7197(11) 0.054(2) Uani d U P D 0.466(4) A 2
H H3' 0.850785 0.703648 0.677844 0.065 Uiso calc U P R 0.466(4) A 2
C C4' 0.8531(17) 0.6853(13) 0.8195(12) 0.054(2) Uani d U P D 0.466(4) A 2
C C5' 0.8092(13) 0.6164(8) 0.8739(11) 0.050(2) Uani d U P D 0.466(4) A 2
H H5'A 0.757012 0.643136 0.897689 0.06 Uiso calc U P R 0.466(4) A 2
H H5'B 0.86424 0.608069 0.930184 0.06 Uiso calc U P R 0.466(4) A 2
C C6' 0.7503(12) 0.5020(8) 0.8172(8) 0.0473(19) Uani d U P D 0.466(4) A 2
C C7' 0.5857(13) 0.2283(8) 0.9098(11) 0.0425(18) Uani d U P D 0.466(4) A 2
C C8' 0.5364(11) 0.1463(16) 0.9541(15) 0.050(2) Uani d U P D 0.466(4) A 2
H H8' 0.542076 0.08086 0.943707 0.06 Uiso calc U P R 0.466(4) A 2
C C9' 0.473(2) 0.1806(13) 1.0218(19) 0.049(2) Uani d U P D 0.466(4) A 2
H H9' 0.427876 0.135052 1.048348 0.059 Uiso calc U P R 0.466(4) A 2
C C10' 0.4846(16) 0.2814(10) 1.0409(14) 0.046(2) Uani d U P D 0.466(4) A 2
C C11' 0.5470(11) 0.3453(11) 0.9935(9) 0.0406(19) Uani d U P D 0.466(4) A 2
H H11' 0.553056 0.412709 1.008022 0.049 Uiso calc U P R 0.466(4) A 2
C C12' 0.5883(12) 0.3271(7) 0.9431(10) 0.0419(19) Uani d U P D 0.466(4) A 2
C C13' 0.6478(6) 0.4110(6) 0.9115(6) 0.0530(16) Uani d U P D 0.466(4) A 2
H H13' 0.652261 0.471423 0.944527 0.064 Uiso calc U P R 0.466(4) A 2
C C14' 0.8892(12) 0.7726(12) 0.8865(11) 0.070(3) Uani d U P D 0.466(4) A 2
H H14C 0.878758 0.769762 0.948953 0.084 Uiso calc U P R 0.466(4) A 2
H H14D 0.922808 0.83157 0.867224 0.084 Uiso calc U P R 0.466(4) A 2
C C15' 0.4054(13) 0.2855(10) 1.1146(14) 0.064(3) Uani d U P D 0.466(4) A 2
H H15D 0.372576 0.341844 1.102179 0.095 Uiso calc U P R 0.466(4) A 2
H H15E 0.445965 0.291249 1.181056 0.095 Uiso calc U P R 0.466(4) A 2
H H15F 0.351963 0.225869 1.102965 0.095 Uiso calc U P R 0.466(4) A 2
O O3 0.7947(7) 0.2715(8) 0.7956(7) 0.0653(18) Uani d U P D 0.520(4) A 1
O O4 0.5148(7) 0.2922(8) 0.7007(7) 0.0493(17) Uani d U P D 0.520(4) A 1
N N2 0.6980(4) 0.1912(4) 0.6670(4) 0.0404(11) Uani d U P D 0.520(4) A 1
C C16 0.8624(9) 0.2242(10) 0.7825(8) 0.0529(19) Uani d U P D 0.520(4) A 1
C C17 0.9650(11) 0.2081(17) 0.8175(17) 0.063(2) Uani d U P D 0.520(4) A 1
H H17 1.011186 0.245562 0.871523 0.075 Uiso calc U P R 0.520(4) A 1
C C18 0.9966(14) 0.1332(13) 0.7683(12) 0.065(2) Uani d U P D 0.520(4) A 1
H H18 1.06365 0.122985 0.798349 0.079 Uiso calc U P R 0.520(4) A 1
C C19 0.9578(10) 0.0845(14) 0.7015(12) 0.070(2) Uani d U P D 0.520(4) A 1
C C20 0.8381(11) 0.0989(11) 0.6500(13) 0.064(2) Uani d U P D 0.520(4) A 1
H H20 0.797503 0.063016 0.592643 0.077 Uiso calc U P R 0.520(4) A 1
C C21 0.8016(10) 0.1681(8) 0.6978(8) 0.0519(17) Uani d U P D 0.520(4) A 1
C C22 0.4863(9) 0.2360(12) 0.6032(10) 0.0436(18) Uani d U P D 0.520(4) A 1
C C23 0.3865(10) 0.2568(16) 0.5628(14) 0.052(2) Uani d U P D 0.520(4) A 1
H H23 0.358851 0.296329 0.599783 0.062 Uiso calc U P R 0.520(4) A 1
C C24 0.3283(14) 0.2214(9) 0.4716(12) 0.051(2) Uani d U P D 0.520(4) A 1
H H24 0.263831 0.237666 0.442183 0.061 Uiso calc U P R 0.520(4) A 1
C C25 0.3857(12) 0.1452(12) 0.4182(14) 0.053(2) Uani d U P D 0.520(4) A 1
C C26 0.4660(10) 0.1327(12) 0.4564(8) 0.0474(19) Uani d U P D 0.520(4) A 1
H H26 0.495043 0.091104 0.422913 0.057 Uiso calc U P R 0.520(4) A 1
C C27 0.5277(10) 0.1728(9) 0.5490(8) 0.0403(17) Uani d U P D 0.520(4) A 1
C C28 0.6289(5) 0.1499(5) 0.5844(4) 0.0429(13) Uani d U P D 0.520(4) A 1
H H28 0.648551 0.103249 0.54783 0.051 Uiso calc U P R 0.520(4) A 1
C C29 0.9816(10) -0.0062(13) 0.6452(14) 0.102(4) Uani d U P D 0.520(4) A 1
H H29A 0.917053 -0.053661 0.61951 0.153 Uiso calc U P R 0.520(4) A 1
H H29B 1.030732 -0.037068 0.689347 0.153 Uiso calc U P R 0.520(4) A 1
H H29C 1.011339 0.017472 0.592714 0.153 Uiso calc U P R 0.520(4) A 1
C C30 0.3147(14) 0.1240(14) 0.3125(13) 0.073(3) Uani d U P D 0.520(4) A 1
H H30A 0.323932 0.182688 0.277651 0.11 Uiso calc U P R 0.520(4) A 1
H H30B 0.242032 0.104965 0.314307 0.11 Uiso calc U P R 0.520(4) A 1
H H30C 0.334307 0.071171 0.280318 0.11 Uiso calc U P R 0.520(4) A 1
O O3' 0.5359(8) 0.2751(9) 0.6892(8) 0.0467(17) Uani d U P D 0.480(4) A 2
O O4' 0.8212(7) 0.2923(7) 0.8225(6) 0.0570(19) Uani d U P D 0.480(4) A 2
N N2' 0.6283(4) 0.1908(4) 0.6323(4) 0.0487(13) Uani d U P D 0.480(4) A 2
C C16' 0.4686(10) 0.2468(13) 0.6112(11) 0.0435(19) Uani d U P D 0.480(4) A 2
C C17' 0.3671(11) 0.2508(17) 0.5541(15) 0.052(2) Uani d U P D 0.480(4) A 2
H H17' 0.324563 0.286588 0.577517 0.062 Uiso calc U P R 0.480(4) A 2
C C18' 0.3310(15) 0.1999(11) 0.4612(12) 0.054(2) Uani d U P D 0.480(4) A 2
H H18' 0.260868 0.200498 0.431179 0.064 Uiso calc U P R 0.480(4) A 2
C C19' 0.3695(12) 0.1595(14) 0.4173(15) 0.052(2) Uani d U P D 0.480(4) A 2
C C20' 0.4856(10) 0.1413(13) 0.4774(9) 0.050(2) Uani d U P D 0.480(4) A 2
H H20' 0.522817 0.101941 0.450949 0.06 Uiso calc U P R 0.480(4) A 2
C C21' 0.5243(11) 0.1883(10) 0.5700(8) 0.0410(19) Uani d U P D 0.480(4) A 2
C C22' 0.8414(9) 0.2099(11) 0.7612(9) 0.0533(19) Uani d U P D 0.480(4) A 2
C C23' 0.9441(11) 0.2064(18) 0.8149(18) 0.060(2) Uani d U P D 0.480(4) A 2
H H23' 0.97301 0.247388 0.871836 0.072 Uiso calc U P R 0.480(4) A 2
C C24' 1.0033(16) 0.1460(15) 0.7874(11) 0.065(2) Uani d U P D 0.480(4) A 2
H H24' 1.072329 0.144571 0.820673 0.078 Uiso calc U P R 0.480(4) A 2
C C25' 0.9362(11) 0.0742(15) 0.6861(12) 0.069(2) Uani d U P D 0.480(4) A 2
C C26' 0.8543(12) 0.0811(12) 0.6496(14) 0.064(2) Uani d U P D 0.480(4) A 2
H H26' 0.821023 0.038694 0.594256 0.077 Uiso calc U P R 0.480(4) A 2
C C27' 0.7946(11) 0.1460(9) 0.6767(8) 0.0530(19) Uani d U P D 0.480(4) A 2
C C28' 0.6910(5) 0.1410(6) 0.6169(5) 0.0515(15) Uani d U P D 0.480(4) A 2
H H28' 0.668958 0.096725 0.561964 0.062 Uiso calc U P R 0.480(4) A 2
C C29' 0.3392(14) 0.1021(15) 0.3131(14) 0.072(4) Uani d U P D 0.480(4) A 2
H H29D 0.263729 0.086524 0.28886 0.108 Uiso calc U P R 0.480(4) A 2
H H29E 0.36576 0.041784 0.318074 0.108 Uiso calc U P R 0.480(4) A 2
H H29F 0.369761 0.143074 0.269252 0.108 Uiso calc U P R 0.480(4) A 2
C C30' 1.0178(11) 0.0165(16) 0.6626(16) 0.109(4) Uani d U P D 0.480(4) A 2
H H30D 1.057972 0.055146 0.623642 0.163 Uiso calc U P R 0.480(4) A 2
H H30E 0.981269 -0.04564 0.627396 0.163 Uiso calc U P R 0.480(4) A 2
H H30F 1.06455 0.004393 0.722193 0.163 Uiso calc U P R 0.480(4) A 2
C C31 0.8806(2) 0.3303(2) 0.4382(2) 0.0493(7) Uani d U . . 1.0 . .
C C32 0.9780(3) 0.3109(3) 0.4370(3) 0.0783(11) Uani d U . . 1.0 . .
H H32 0.991676 0.293564 0.378358 0.094 Uiso calc U . R 1.0 . .
C C33 1.0553(3) 0.3174(4) 0.5228(3) 0.0930(13) Uani d U . . 1.0 . .
H H33 1.120961 0.304525 0.521484 0.112 Uiso calc U . R 1.0 . .
C C34 1.0365(3) 0.3424(3) 0.6097(3) 0.0786(11) Uani d U . . 1.0 . .
H H34 1.088525 0.345023 0.667353 0.094 Uiso calc U . R 1.0 . .
C C35 0.9415(3) 0.3633(3) 0.6113(2) 0.0671(10) Uani d U . . 1.0 . .
H H35 0.929214 0.381886 0.670244 0.081 Uiso calc U . R 1.0 . .
C C36 0.8627(3) 0.3573(2) 0.5262(2) 0.0561(8) Uani d U . . 1.0 . .
H H36 0.797684 0.371466 0.528192 0.067 Uiso calc U . R 1.0 . .
C C37 0.8296(2) 0.3364(2) 0.2264(2) 0.0445(7) Uani d U . . 1.0 . .
C C38 0.7953(2) 0.2764(2) 0.1402(2) 0.0530(8) Uani d U . . 1.0 . .
H H38 0.74653 0.217234 0.13586 0.064 Uiso calc U . R 1.0 . .
C C39 0.8340(3) 0.3049(3) 0.0609(2) 0.0595(8) Uani d U . . 1.0 . .
H H39 0.811173 0.264898 0.003049 0.071 Uiso calc U . R 1.0 . .
C C40 0.9065(3) 0.3927(3) 0.0673(2) 0.0610(9) Uani d U . . 1.0 . .
H H40 0.932086 0.411589 0.013618 0.073 Uiso calc U . R 1.0 . .
C C41 0.9408(3) 0.4520(3) 0.1517(3) 0.0669(9) Uani d U . . 1.0 . .
H H41 0.989684 0.510969 0.155384 0.08 Uiso calc U . R 1.0 . .
C C42 0.9033(3) 0.4245(2) 0.2315(2) 0.0599(8) Uani d U . . 1.0 . .
H H42 0.927128 0.464928 0.289084 0.072 Uiso calc U . R 1.0 . .
C C43 0.6788(2) 0.3801(2) 0.3328(2) 0.0453(7) Uani d U . . 1.0 . .
C C44 0.6134(3) 0.3564(2) 0.3955(3) 0.0589(8) Uani d U . . 1.0 . .
H H44 0.620517 0.30318 0.434029 0.071 Uiso calc U . R 1.0 . .
C C45 0.5384(3) 0.4108(2) 0.4010(3) 0.0664(9) Uani d U . . 1.0 . .
H H45 0.495095 0.394446 0.443109 0.08 Uiso calc U . R 1.0 . .
C C46 0.5277(3) 0.4898(2) 0.3436(3) 0.0672(10) Uani d U . . 1.0 . .
H H46 0.477411 0.527136 0.347421 0.081 Uiso calc U . R 1.0 . .
C C47 0.5910(3) 0.5132(2) 0.2811(3) 0.0674(9) Uani d U . . 1.0 . .
H H47 0.583101 0.566332 0.242569 0.081 Uiso calc U . R 1.0 . .
C C48 0.6669(3) 0.4587(2) 0.2744(2) 0.0556(8) Uani d U . . 1.0 . .
H H48 0.709126 0.474739 0.231323 0.067 Uiso calc U . R 1.0 . .
C C49 0.7125(2) 0.1787(2) 0.3190(2) 0.0442(7) Uani d U . . 1.0 . .
C C50 0.7607(3) 0.1093(2) 0.3718(2) 0.0590(8) Uani d U . . 1.0 . .
H H50 0.827182 0.128485 0.414579 0.071 Uiso calc U . R 1.0 . .
C C51 0.7082(3) 0.0103(3) 0.3600(3) 0.0712(10) Uani d U . . 1.0 . .
H H51 0.740292 -0.036713 0.39503 0.085 Uiso calc U . R 1.0 . .
C C52 0.6099(3) -0.0190(2) 0.2974(3) 0.0640(9) Uani d U . . 1.0 . .
H H52 0.575896 -0.085342 0.290119 0.077 Uiso calc U . R 1.0 . .
C C53 0.5626(3) 0.0489(2) 0.2465(3) 0.0612(9) Uani d U . . 1.0 . .
H H53 0.495956 0.029065 0.20421 0.073 Uiso calc U . R 1.0 . .
C C54 0.6127(3) 0.1478(2) 0.2567(2) 0.0551(8) Uani d U . . 1.0 . .
H H54 0.579185 0.19397 0.221671 0.066 Uiso calc U . R 1.0 . .
N N3 0.7941(5) 0.0067(5) 1.1072(4) 0.164(2) Uani d U . . 1.0 . .
N N4 0.7540(3) 0.6336(3) 0.1190(3) 0.1025(12) Uani d U . . 1.0 . .
C C55 0.7897(5) 0.0360(4) 0.9295(4) 0.1257(19) Uani d U . . 1.0 . .
H H55A 0.751449 -0.022723 0.889178 0.189 Uiso calc U . R 1.0 . .
H H55B 0.860246 0.052182 0.921121 0.189 Uiso calc U . R 1.0 . .
H H55C 0.754721 0.090106 0.911222 0.189 Uiso calc U . R 1.0 . .
C C56 0.7938(4) 0.0192(4) 1.0278(5) 0.1065(16) Uani d U . . 1.0 . .
C C57 0.7013(3) 0.7766(3) 0.2018(3) 0.0777(11) Uani d U . . 1.0 . .
H H57A 0.703377 0.83261 0.162662 0.117 Uiso calc U . R 1.0 . .
H H57B 0.749484 0.795173 0.264596 0.117 Uiso calc U . R 1.0 . .
H H57C 0.631019 0.754952 0.2094 0.117 Uiso calc U . R 1.0 . .
C C58 0.7315(3) 0.6971(3) 0.1548(3) 0.0680(10) Uani d U . . 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
C37 P1 C31 . . 109.59(15) ?
C37 P1 C43 . . 109.88(14) ?
C31 P1 C43 . . 111.04(15) ?
C37 P1 C49 . . 110.60(13) ?
C31 P1 C49 . . 107.97(14) ?
C43 P1 C49 . . 107.73(15) ?
O3' Al1 O2' . . 95.1(6) ?
O3 Al1 O2 . . 95.6(5) ?
O3 Al1 N1 . . 102.5(3) ?
O2 Al1 N1 . . 90.4(3) ?
O3 Al1 O1 . . 91.2(5) ?
O2 Al1 O1 . . 169.6(3) ?
N1 Al1 O1 . . 80.5(3) ?
O3 Al1 N2 . . 68.6(3) ?
O2 Al1 N2 . . 100.8(3) ?
N1 Al1 N2 . . 166.17(19) ?
O1 Al1 N2 . . 89.0(3) ?
O3' Al1 O1' . . 92.1(6) ?
O2' Al1 O1' . . 170.2(4) ?
O3 Al1 O4 . . 172.5(3) ?
O2 Al1 O4 . . 87.8(5) ?
N1 Al1 O4 . . 84.2(3) ?
O1 Al1 O4 . . 86.3(5) ?
N2 Al1 O4 . . 104.2(3) ?
O3' Al1 O4' . . 172.8(3) ?
O2' Al1 O4' . . 86.1(5) ?
O1' Al1 O4' . . 87.6(5) ?
O3' Al1 N1' . . 104.5(3) ?
O2' Al1 N1' . . 93.7(3) ?
O1' Al1 N1' . . 77.9(3) ?
O4' Al1 N1' . . 82.4(3) ?
O3' Al1 N2' . . 66.2(3) ?
O2' Al1 N2' . . 101.3(3) ?
O1' Al1 N2' . . 87.7(3) ?
O4' Al1 N2' . . 106.6(3) ?
N1' Al1 N2' . . 162.8(2) ?
C1 O1 Al1 . . 114.1(6) ?
C7 O2 Al1 . . 129.1(6) ?
C13 N1 C6 . . 121.7(5) ?
C13 N1 Al1 . . 124.1(4) ?
C6 N1 Al1 . . 113.3(4) ?
O1 C1 C2 . . 127.2(10) ?
O1 C1 C6 . . 117.6(9) ?
C2 C1 C6 . . 115.0(13) ?
C3 C2 C1 . . 128.5(17) ?
C3 C2 H2 . . 115.7 ?
C1 C2 H2 . . 115.7 ?
C2 C3 C4 . . 125.9(18) ?
C2 C3 H3 . . 117.0 ?
C4 C3 H3 . . 117.0 ?
C5 C4 C3 . . 116.9(15) ?
C5 C4 C14 . . 102.3(10) ?
C3 C4 C14 . . 140.8(13) ?
C4 C5 C6 . . 116.0(11) ?
C4 C5 H5A . . 108.3 ?
C6 C5 H5A . . 108.3 ?
C4 C5 H5AB . . 108.3 ?
C6 C5 H5AB . . 108.3 ?
H5A C5 H5AB . . 107.4 ?
C1 C6 N1 . . 112.3(8) ?
C1 C6 C5 . . 117.0(9) ?
N1 C6 C5 . . 130.6(8) ?
O2 C7 C12 . . 124.1(9) ?
O2 C7 C8 . . 117.3(10) ?
C12 C7 C8 . . 118.4(12) ?
C7 C8 C9 . . 112.8(15) ?
C7 C8 H8 . . 123.6 ?
C9 C8 H8 . . 123.6 ?
C10 C9 C8 . . 117.7(16) ?
C10 C9 H9 . . 121.1 ?
C8 C9 H9 . . 121.1 ?
C9 C10 C11 . . 117.2(15) ?
C9 C10 C15 . . 102.7(12) ?
C11 C10 C15 . . 139.7(12) ?
C12 C11 C10 . . 128.4(15) ?
C12 C11 H11 . . 115.8 ?
C10 C11 H11 . . 115.8 ?
C11 C12 C13 . . 113.5(10) ?
C11 C12 C7 . . 124.6(12) ?
C13 C12 C7 . . 121.8(8) ?
N1 C13 C12 . . 121.9(6) ?
N1 C13 H13 . . 119.0 ?
C12 C13 H13 . . 119.0 ?
C4 C14 H14A . . 120.0 ?
C4 C14 H14B . . 120.0 ?
H14A C14 H14B . . 120.0 ?
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 ?
C1' O1' Al1 . . 117.0(6) ?
C7' O2' Al1 . . 122.8(7) ?
C13' N1' C6' . . 127.0(8) ?
C13' N1' Al1 . . 118.1(6) ?
C6' N1' Al1 . . 114.0(5) ?
O1' C1' C2' . . 127.8(11) ?
O1' C1' C6' . . 118.4(10) ?
C2' C1' C6' . . 113.8(14) ?
C3' C2' C1' . . 129.9(19) ?
C3' C2' H2' . . 115.0 ?
C1' C2' H2' . . 115.0 ?
C2' C3' C4' . . 125.4(19) ?
C2' C3' H3' . . 117.3 ?
C4' C3' H3' . . 117.3 ?
C5' C4' C3' . . 115.4(16) ?
C5' C4' C14' . . 102.3(11) ?
C3' C4' C14' . . 141.6(14) ?
C4' C5' C6' . . 116.9(12) ?
C4' C5' H5'A . . 108.1 ?
C6' C5' H5'A . . 108.1 ?
C4' C5' H5'B . . 108.1 ?
C6' C5' H5'B . . 108.1 ?
H5'A C5' H5'B . . 107.3 ?
C1' C6' N1' . . 110.8(8) ?
C1' C6' C5' . . 116.7(10) ?
N1' C6' C5' . . 132.5(9) ?
O2' C7' C12' . . 122.8(9) ?
O2' C7' C8' . . 116.8(11) ?
C12' C7' C8' . . 120.0(13) ?
C7' C8' C9' . . 111.3(16) ?
C7' C8' H8' . . 124.3 ?
C9' C8' H8' . . 124.3 ?
C10' C9' C8' . . 117.2(17) ?
C10' C9' H9' . . 121.4 ?
C8' C9' H9' . . 121.4 ?
C9' C10' C11' . . 118.3(16) ?
C9' C10' C15' . . 101.8(12) ?
C11' C10' C15' . . 139.7(13) ?
C12' C11' C10' . . 128.3(15) ?
C12' C11' H11' . . 115.8 ?
C10' C11' H11' . . 115.8 ?
C11' C12' C13' . . 113.5(11) ?
C11' C12' C7' . . 123.8(13) ?
C13' C12' C7' . . 122.6(10) ?
N1' C13' C12' . . 128.8(9) ?
N1' C13' H13' . . 115.6 ?
C12' C13' H13' . . 115.6 ?
C4' C14' H14C . . 120.0 ?
C4' C14' H14D . . 120.0 ?
H14C C14' H14D . . 120.0 ?
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 ?
C16 O3 Al1 . . 146.7(8) ?
C22 O4 Al1 . . 104.9(6) ?
C28 N2 C21 . . 121.9(6) ?
C28 N2 Al1 . . 123.3(4) ?
C21 N2 Al1 . . 114.8(5) ?
O3 C16 C21 . . 97.7(8) ?
O3 C16 C17 . . 145.9(12) ?
C21 C16 C17 . . 116.3(13) ?
C16 C17 C18 . . 118.2(17) ?
C16 C17 H17 . . 120.9 ?
C18 C17 H17 . . 120.9 ?
C19 C18 C17 . . 133.(2) ?
C19 C18 H18 . . 113.5 ?
C17 C18 H18 . . 113.5 ?
C18 C19 C29 . . 136.9(18) ?
C18 C19 C20 . . 114.1(16) ?
C29 C19 C20 . . 108.6(10) ?
C21 C20 C19 . . 115.2(12) ?
C21 C20 H20 . . 122.4 ?
C19 C20 H20 . . 122.4 ?
C20 C21 C16 . . 123.1(11) ?
C20 C21 N2 . . 124.8(9) ?
C16 C21 N2 . . 112.0(8) ?
C23 C22 C27 . . 119.3(13) ?
C23 C22 O4 . . 100.9(10) ?
C27 C22 O4 . . 139.7(10) ?
C24 C23 C22 . . 122.6(18) ?
C24 C23 H23 . . 118.7 ?
C22 C23 H23 . . 118.7 ?
C23 C24 C25 . . 112.5(16) ?
C23 C24 H24 . . 123.8 ?
C25 C24 H24 . . 123.8 ?
C26 C25 C30 . . 134.9(15) ?
C26 C25 C24 . . 119.8(15) ?
C30 C25 C24 . . 104.2(12) ?
C25 C26 C27 . . 127.4(14) ?
C25 C26 H26 . . 116.3 ?
C27 C26 H26 . . 116.3 ?
C26 C27 C28 . . 119.3(9) ?
C26 C27 C22 . . 118.3(11) ?
C28 C27 C22 . . 122.4(8) ?
N2 C28 C27 . . 124.2(6) ?
N2 C28 H28 . . 117.9 ?
C27 C28 H28 . . 117.9 ?
C19 C29 H29A . . 109.5 ?
C19 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C19 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C25 C30 H30A . . 109.5 ?
C25 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C25 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C16' O3' Al1 . . 148.1(8) ?
C22' O4' Al1 . . 99.8(6) ?
C28' N2' C21' . . 125.1(7) ?
C28' N2' Al1 . . 120.8(5) ?
C21' N2' Al1 . . 114.0(5) ?
O3' C16' C21' . . 98.6(9) ?
O3' C16' C17' . . 145.9(13) ?
C21' C16' C17' . . 115.5(14) ?
C18' C17' C16' . . 119.1(19) ?
C18' C17' H17' . . 120.5 ?
C16' C17' H17' . . 120.5 ?
C19' C18' C17' . . 133.(2) ?
C19' C18' H18' . . 113.7 ?
C17' C18' H18' . . 113.7 ?
C18' C19' C29' . . 137.4(18) ?
C18' C19' C20' . . 113.6(17) ?
C29' C19' C20' . . 108.5(11) ?
C21' C20' C19' . . 115.6(13) ?
C21' C20' H20' . . 122.2 ?
C19' C20' H20' . . 122.2 ?
C20' C21' C16' . . 122.9(12) ?
C20' C21' N2' . . 125.4(10) ?
C16' C21' N2' . . 111.6(8) ?
C23' C22' C27' . . 119.4(13) ?
C23' C22' O4' . . 98.6(10) ?
C27' C22' O4' . . 142.0(10) ?
C24' C23' C22' . . 123.1(19) ?
C24' C23' H23' . . 118.4 ?
C22' C23' H23' . . 118.4 ?
C23' C24' C25' . . 111.5(17) ?
C23' C24' H24' . . 124.2 ?
C25' C24' H24' . . 124.2 ?
C26' C25' C30' . . 135.6(16) ?
C26' C25' C24' . . 120.1(16) ?
C30' C25' C24' . . 104.1(12) ?
C25' C26' C27' . . 128.1(16) ?
C25' C26' H26' . . 116.0 ?
C27' C26' H26' . . 116.0 ?
C22' C27' C26' . . 117.7(12) ?
C22' C27' C28' . . 125.0(10) ?
C26' C27' C28' . . 117.2(9) ?
N2' C28' C27' . . 125.0(8) ?
N2' C28' H28' . . 117.5 ?
C27' C28' H28' . . 117.5 ?
C19' C29' H29D . . 109.5 ?
C19' C29' H29E . . 109.5 ?
H29D C29' H29E . . 109.5 ?
C19' C29' H29F . . 109.5 ?
H29D C29' H29F . . 109.5 ?
H29E C29' H29F . . 109.5 ?
C25' C30' H30D . . 109.5 ?
C25' C30' H30E . . 109.5 ?
H30D C30' H30E . . 109.5 ?
C25' C30' H30F . . 109.5 ?
H30D C30' H30F . . 109.5 ?
H30E C30' H30F . . 109.5 ?
C32 C31 C36 . . 118.9(3) ?
C32 C31 P1 . . 119.5(3) ?
C36 C31 P1 . . 121.3(3) ?
C31 C32 C33 . . 120.0(4) ?
C31 C32 H32 . . 120.0 ?
C33 C32 H32 . . 120.0 ?
C34 C33 C32 . . 120.8(4) ?
C34 C33 H33 . . 119.6 ?
C32 C33 H33 . . 119.6 ?
C35 C34 C33 . . 119.5(4) ?
C35 C34 H34 . . 120.2 ?
C33 C34 H34 . . 120.2 ?
C34 C35 C36 . . 120.7(3) ?
C34 C35 H35 . . 119.6 ?
C36 C35 H35 . . 119.6 ?
C31 C36 C35 . . 120.0(3) ?
C31 C36 H36 . . 120.0 ?
C35 C36 H36 . . 120.0 ?
C38 C37 C42 . . 119.2(3) ?
C38 C37 P1 . . 121.7(2) ?
C42 C37 P1 . . 118.9(2) ?
C39 C38 C37 . . 119.7(3) ?
C39 C38 H38 . . 120.1 ?
C37 C38 H38 . . 120.1 ?
C40 C39 C38 . . 120.2(3) ?
C40 C39 H39 . . 119.9 ?
C38 C39 H39 . . 119.9 ?
C41 C40 C39 . . 120.5(3) ?
C41 C40 H40 . . 119.7 ?
C39 C40 H40 . . 119.7 ?
C40 C41 C42 . . 120.0(3) ?
C40 C41 H41 . . 120.0 ?
C42 C41 H41 . . 120.0 ?
C41 C42 C37 . . 120.3(3) ?
C41 C42 H42 . . 119.8 ?
C37 C42 H42 . . 119.8 ?
C48 C43 C44 . . 119.4(3) ?
C48 C43 P1 . . 121.4(2) ?
C44 C43 P1 . . 119.2(2) ?
C45 C44 C43 . . 120.8(3) ?
C45 C44 H44 . . 119.6 ?
C43 C44 H44 . . 119.6 ?
C44 C45 C46 . . 119.6(3) ?
C44 C45 H45 . . 120.2 ?
C46 C45 H45 . . 120.2 ?
C47 C46 C45 . . 120.1(3) ?
C47 C46 H46 . . 120.0 ?
C45 C46 H46 . . 120.0 ?
C46 C47 C48 . . 121.0(3) ?
C46 C47 H47 . . 119.5 ?
C48 C47 H47 . . 119.5 ?
C47 C48 C43 . . 119.1(3) ?
C47 C48 H48 . . 120.4 ?
C43 C48 H48 . . 120.4 ?
C50 C49 C54 . . 119.0(3) ?
C50 C49 P1 . . 121.7(3) ?
C54 C49 P1 . . 119.2(2) ?
C49 C50 C51 . . 119.1(3) ?
C49 C50 H50 . . 120.5 ?
C51 C50 H50 . . 120.5 ?
C52 C51 C50 . . 121.0(3) ?
C52 C51 H51 . . 119.5 ?
C50 C51 H51 . . 119.5 ?
C53 C52 C51 . . 119.8(3) ?
C53 C52 H52 . . 120.1 ?
C51 C52 H52 . . 120.1 ?
C52 C53 C54 . . 120.5(4) ?
C52 C53 H53 . . 119.8 ?
C54 C53 H53 . . 119.8 ?
C53 C54 C49 . . 120.5(3) ?
C53 C54 H54 . . 119.7 ?
C49 C54 H54 . . 119.7 ?
C56 C55 H55A . . 109.5 ?
C56 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C56 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
N3 C56 C55 . . 177.7(7) ?
C58 C57 H57A . . 109.5 ?
C58 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C58 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
N4 C58 C57 . . 178.7(4) ?
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 C37 . 1.785(3) ?
P1 C31 . 1.792(3) ?
P1 C43 . 1.793(3) ?
P1 C49 . 1.801(3) ?
Al1 O3 . 1.719(9) ?
Al1 O3' . 1.750(10) ?
Al1 O2' . 1.770(11) ?
Al1 O2 . 1.770(10) ?
Al1 N1 . 1.984(5) ?
Al1 O1 . 1.992(9) ?
Al1 N2 . 1.997(5) ?
Al1 O1' . 2.000(10) ?
Al1 O4 . 2.002(9) ?
Al1 O4' . 2.029(9) ?
Al1 N1' . 2.068(7) ?
Al1 N2' . 2.095(7) ?
O1 C1 . 1.331(14) ?
O2 C7 . 1.327(13) ?
N1 C13 . 1.361(8) ?
N1 C6 . 1.430(11) ?
C1 C2 . 1.381(18) ?
C1 C6 . 1.406(11) ?
C2 C3 . 1.22(3) ?
C2 H2 . 0.93 ?
C3 C4 . 1.419(17) ?
C3 H3 . 0.93 ?
C4 C5 . 1.361(13) ?
C4 C14 . 1.45(2) ?
C5 C6 . 1.689(14) ?
C5 H5A . 0.97 ?
C5 H5AB . 0.97 ?
C7 C12 . 1.422(11) ?
C7 C8 . 1.434(19) ?
C8 C9 . 1.55(3) ?
C8 H8 . 0.93 ?
C9 C10 . 1.380(17) ?
C9 H9 . 0.93 ?
C10 C11 . 1.395(13) ?
C10 C15 . 1.65(2) ?
C11 C12 . 1.074(15) ?
C11 H11 . 0.93 ?
C12 C13 . 1.417(11) ?
C13 H13 . 0.93 ?
C14 H14A . 0.93 ?
C14 H14B . 0.93 ?
C15 H15A . 0.96 ?
C15 H15B . 0.96 ?
C15 H15C . 0.96 ?
O1' C1' . 1.329(15) ?
O2' C7' . 1.331(14) ?
N1' C13' . 1.187(10) ?
N1' C6' . 1.437(12) ?
C1' C2' . 1.38(2) ?
C1' C6' . 1.408(11) ?
C2' C3' . 1.22(3) ?
C2' H2' . 0.93 ?
C3' C4' . 1.422(18) ?
C3' H3' . 0.93 ?
C4' C5' . 1.369(14) ?
C4' C14' . 1.44(2) ?
C5' C6' . 1.704(15) ?
C5' H5'A . 0.97 ?
C5' H5'B . 0.97 ?
C7' C12' . 1.422(11) ?
C7' C8' . 1.43(2) ?
C8' C9' . 1.55(3) ?
C8' H8' . 0.93 ?
C9' C10' . 1.380(17) ?
C9' H9' . 0.93 ?
C10' C11' . 1.391(14) ?
C10' C15' . 1.66(2) ?
C11' C12' . 1.055(16) ?
C11' H11' . 0.93 ?
C12' C13' . 1.417(12) ?
C13' H13' . 0.93 ?
C14' H14C . 0.93 ?
C14' H14D . 0.93 ?
C15' H15D . 0.96 ?
C15' H15E . 0.96 ?
C15' H15F . 0.96 ?
O3 C16 . 1.254(18) ?
O4 C22 . 1.498(16) ?
N2 C28 . 1.339(9) ?
N2 C21 . 1.442(12) ?
C16 C21 . 1.394(12) ?
C16 C17 . 1.399(15) ?
C17 C18 . 1.42(2) ?
C17 H17 . 0.93 ?
C18 C19 . 1.10(2) ?
C18 H18 . 0.93 ?
C19 C29 . 1.59(3) ?
C19 C20 . 1.636(19) ?
C20 C21 . 1.384(13) ?
C20 H20 . 0.93 ?
C22 C23 . 1.401(16) ?
C22 C27 . 1.419(12) ?
C23 C24 . 1.36(2) ?
C23 H23 . 0.93 ?
C24 C25 . 1.68(2) ?
C24 H24 . 0.93 ?
C25 C26 . 1.124(19) ?
C25 C30 . 1.55(3) ?
C26 C27 . 1.406(12) ?
C26 H26 . 0.93 ?
C27 C28 . 1.418(12) ?
C28 H28 . 0.93 ?
C29 H29A . 0.96 ?
C29 H29B . 0.96 ?
C29 H29C . 0.96 ?
C30 H30A . 0.96 ?
C30 H30B . 0.96 ?
C30 H30C . 0.96 ?
O3' C16' . 1.243(18) ?
O4' C22' . 1.517(16) ?
N2' C28' . 1.233(10) ?
N2' C21' . 1.445(12) ?
C16' C21' . 1.400(12) ?
C16' C17' . 1.410(16) ?
C17' C18' . 1.41(2) ?
C17' H17' . 0.93 ?
C18' C19' . 1.10(2) ?
C18' H18' . 0.93 ?
C19' C29' . 1.59(3) ?
C19' C20' . 1.64(2) ?
C20' C21' . 1.385(13) ?
C20' H20' . 0.93 ?
C22' C23' . 1.406(16) ?
C22' C27' . 1.408(12) ?
C23' C24' . 1.36(2) ?
C23' H23' . 0.93 ?
C24' C25' . 1.68(2) ?
C24' H24' . 0.93 ?
C25' C26' . 1.11(2) ?
C25' C30' . 1.56(3) ?
C26' C27' . 1.409(13) ?
C26' H26' . 0.93 ?
C27' C28' . 1.422(12) ?
C28' H28' . 0.93 ?
C29' H29D . 0.96 ?
C29' H29E . 0.96 ?
C29' H29F . 0.96 ?
C30' H30D . 0.96 ?
C30' H30E . 0.96 ?
C30' H30F . 0.96 ?
C31 C32 . 1.378(5) ?
C31 C36 . 1.383(4) ?
C32 C33 . 1.379(5) ?
C32 H32 . 0.93 ?
C33 C34 . 1.366(6) ?
C33 H33 . 0.93 ?
C34 C35 . 1.356(5) ?
C34 H34 . 0.93 ?
C35 C36 . 1.384(5) ?
C35 H35 . 0.93 ?
C36 H36 . 0.93 ?
C37 C38 . 1.388(4) ?
C37 C42 . 1.394(4) ?
C38 C39 . 1.382(4) ?
C38 H38 . 0.93 ?
C39 C40 . 1.381(5) ?
C39 H39 . 0.93 ?
C40 C41 . 1.362(5) ?
C40 H40 . 0.93 ?
C41 C42 . 1.378(4) ?
C41 H41 . 0.93 ?
C42 H42 . 0.93 ?
C43 C48 . 1.387(4) ?
C43 C44 . 1.391(4) ?
C44 C45 . 1.373(4) ?
C44 H44 . 0.93 ?
C45 C46 . 1.381(5) ?
C45 H45 . 0.93 ?
C46 C47 . 1.368(5) ?
C46 H46 . 0.93 ?
C47 C48 . 1.387(4) ?
C47 H47 . 0.93 ?
C48 H48 . 0.93 ?
C49 C50 . 1.386(4) ?
C49 C54 . 1.388(4) ?
C50 C51 . 1.393(5) ?
C50 H50 . 0.93 ?
C51 C52 . 1.373(5) ?
C51 H51 . 0.93 ?
C52 C53 . 1.352(5) ?
C52 H52 . 0.93 ?
C53 C54 . 1.384(4) ?
C53 H53 . 0.93 ?
C54 H54 . 0.93 ?
N3 C56 . 1.142(7) ?
N4 C58 . 1.125(5) ?
C55 C56 . 1.409(7) ?
C55 H55A . 0.96 ?
C55 H55B . 0.96 ?
C55 H55C . 0.96 ?
C57 C58 . 1.439(6) ?
C57 H57A . 0.96 ?
C57 H57B . 0.96 ?
C57 H57C . 0.96 ?
