#------------------------------------------------------------------------------
#$Date: 2020-10-06 08:47:29 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557863.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_1557863
loop_
_publ_author_name
'Navarro, Marta'
'Sánchez-Barba, Luis F.'
'Garcés, Andrés'
'Fernández-Baeza, Juan'
'Fernández, Israel'
'Lara-Sánchez, Agustín'
'Rodríguez, Ana M.'
_publ_section_title
;
 Bimetallic scorpionate-based helical organoaluminum complexes for
 efficient carbon dioxide fixation into a variety of cyclic carbonates
;
_journal_issue                   10
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              3265
_journal_page_last               3278
_journal_paper_doi               10.1039/D0CY00593B
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C30 H40 Al2 N6, 0.5(C7 H8)'
_chemical_formula_sum            'C33.5 H44 Al2 N6'
_chemical_formula_weight         584.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-03-24 deposited with the CCDC.	2020-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.3250(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.637(3)
_cell_length_b                   9.3840(19)
_cell_length_c                   26.354(4)
_cell_measurement_reflns_used    835
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      16.287
_cell_measurement_theta_min      2.213
_cell_volume                     3760.4(11)
_computing_cell_refinement       'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_molecular_graphics    'WINGX v2014.1 (Farrugia, 2012)'
_computing_publication_material  'WINGX v2014.1 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013/4 (Sheldrick, 2013)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'area detector, APEX'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_unetI/netI     0.1626
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17044
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.339
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0084(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6577
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.2079
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1308P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2149
_refine_ls_wR_factor_ref         0.2845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2554
_reflns_number_total             6577
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cy00593b3.cif
_cod_data_source_block           8
_cod_depositor_comments
;Adding full bibliography for 1557862--1557863.cif.

 Adding full bibliography for 1557862--1557863.cif.
;
_cod_original_cell_volume        3760.4(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C33.50 H44 Al2 N6'
_cod_database_code               1557863
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.989
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.66914(11) 0.27722(19) 0.11586(8) 0.0500(5) Uani 1 1 d . . . . .
Al2 Al 0.83995(12) -0.1955(2) 0.26490(8) 0.0545(6) Uani 1 1 d . . . . .
C1 C 0.6463(4) -0.1065(7) 0.0396(3) 0.0512(15) Uani 1 1 d . . . . .
C2 C 0.5856(4) -0.0424(7) -0.0159(3) 0.0578(16) Uani 1 1 d . . . . .
H2 H 0.5500 -0.0877 -0.0542 0.069 Uiso 1 1 calc R U . . .
C3 C 0.5865(4) 0.0975(7) -0.0053(3) 0.0507(15) Uani 1 1 d . . . . .
C4 C 0.6746(4) -0.2583(7) 0.0570(3) 0.0688(19) Uani 1 1 d . . . . .
H4A H 0.7282 -0.2735 0.0605 0.103 Uiso 1 1 calc R U . . .
H4B H 0.6296 -0.3201 0.0257 0.103 Uiso 1 1 calc R U . . .
H4C H 0.6841 -0.2786 0.0962 0.103 Uiso 1 1 calc R U . . .
C5 C 0.5324(4) 0.2146(7) -0.0498(3) 0.0692(19) Uani 1 1 d . . . . .
H5A H 0.4869 0.1745 -0.0892 0.104 Uiso 1 1 calc R U . . .
H5B H 0.5692 0.2750 -0.0551 0.104 Uiso 1 1 calc R U . . .
H5C H 0.5064 0.2698 -0.0336 0.104 Uiso 1 1 calc R U . . .
C6 C 0.8643(4) -0.0809(7) 0.1273(3) 0.0547(16) Uani 1 1 d . . . . .
C7 C 0.9259(4) -0.1893(7) 0.1514(3) 0.0629(18) Uani 1 1 d . . . . .
H7 H 0.9615 -0.2129 0.1385 0.075 Uiso 1 1 calc R U . . .
C8 C 0.9255(4) -0.2547(7) 0.1966(3) 0.0576(17) Uani 1 1 d . . . . .
C9 C 0.8383(4) 0.0252(8) 0.0774(3) 0.077(2) Uani 1 1 d . . . . .
H9A H 0.7831 -0.0024 0.0401 0.115 Uiso 1 1 calc R U . . .
H9B H 0.8825 0.0288 0.0695 0.115 Uiso 1 1 calc R U . . .
H9C H 0.8324 0.1174 0.0904 0.115 Uiso 1 1 calc R U . . .
C10 C 0.9810(4) -0.3769(8) 0.2369(3) 0.084(2) Uani 1 1 d . . . . .
H10A H 1.0217 -0.3441 0.2788 0.126 Uiso 1 1 calc R U . . .
H10B H 1.0128 -0.4157 0.2217 0.126 Uiso 1 1 calc R U . . .
H10C H 0.9439 -0.4493 0.2361 0.126 Uiso 1 1 calc R U . . .
C11 C 0.7529(3) -0.0118(6) 0.1467(2) 0.0437(14) Uani 1 1 d . . . . .
C12 C 0.7493(3) 0.0450(6) 0.1934(2) 0.0408(13) Uani 1 1 d . . . . .
C13 C 0.6478(3) 0.1553(6) 0.2090(2) 0.0447(14) Uani 1 1 d . . . . .
C14 C 0.6151(4) 0.0350(7) 0.2187(3) 0.0560(16) Uani 1 1 d . . . . .
H14 H 0.6174 -0.0518 0.2027 0.067 Uiso 1 1 calc R U . . .
C15 C 0.5787(4) 0.0418(8) 0.2523(3) 0.073(2) Uani 1 1 d . . . . .
H15 H 0.5587 -0.0414 0.2594 0.087 Uiso 1 1 calc R U . . .
C16 C 0.5715(5) 0.1693(9) 0.2750(3) 0.078(2) Uani 1 1 d . . . . .
C17 C 0.6028(4) 0.2900(8) 0.2641(3) 0.073(2) Uani 1 1 d . . . . .
H17 H 0.5988 0.3773 0.2790 0.087 Uiso 1 1 calc R U . . .
C18 C 0.6405(4) 0.2839(7) 0.2312(3) 0.0551(16) Uani 1 1 d . . . . .
H18 H 0.6607 0.3669 0.2242 0.066 Uiso 1 1 calc R U . . .
C19 C 0.5326(6) 0.1754(10) 0.3113(4) 0.130(4) Uani 1 1 d . . . . .
H19A H 0.5589 0.2523 0.3407 0.195 Uiso 1 1 calc R U . . .
H19B H 0.5437 0.0871 0.3331 0.195 Uiso 1 1 calc R U . . .
H19C H 0.4703 0.1906 0.2834 0.195 Uiso 1 1 calc R U . . .
C20 C 0.8292(3) 0.0896(7) 0.3027(2) 0.0456(14) Uani 1 1 d . . . . .
C21 C 0.8561(4) 0.2298(7) 0.3051(3) 0.0554(16) Uani 1 1 d . . . . .
H21 H 0.8582 0.2655 0.2731 0.067 Uiso 1 1 calc R U . . .
C22 C 0.8794(4) 0.3152(8) 0.3550(3) 0.072(2) Uani 1 1 d . . . . .
H22 H 0.8982 0.4078 0.3565 0.086 Uiso 1 1 calc R U . . .
C23 C 0.8756(5) 0.2669(10) 0.4028(3) 0.081(2) Uani 1 1 d . . . . .
C24 C 0.8507(5) 0.1300(10) 0.4000(3) 0.096(3) Uani 1 1 d . . . . .
H24 H 0.8494 0.0935 0.4322 0.115 Uiso 1 1 calc R U . . .
C25 C 0.8272(4) 0.0431(8) 0.3501(3) 0.0708(19) Uani 1 1 d . . . . .
H25 H 0.8095 -0.0500 0.3494 0.085 Uiso 1 1 calc R U . . .
C26 C 0.9013(7) 0.3676(11) 0.4566(4) 0.142(4) Uani 1 1 d . . . . .
H26A H 0.8567 0.4392 0.4424 0.213 Uiso 1 1 calc R U . . .
H26B H 0.9564 0.4124 0.4714 0.213 Uiso 1 1 calc R U . . .
H26C H 0.9068 0.3142 0.4898 0.213 Uiso 1 1 calc R U . . .
C27 C 0.7768(4) 0.3735(7) 0.1385(3) 0.0668(18) Uani 1 1 d . . . . .
H27A H 0.7889 0.4515 0.1659 0.100 Uiso 1 1 calc R U . . .
H27B H 0.7696 0.4090 0.1016 0.100 Uiso 1 1 calc R U . . .
H27C H 0.8250 0.3074 0.1590 0.100 Uiso 1 1 calc R U . . .
C28 C 0.5664(4) 0.3956(7) 0.0837(3) 0.0683(18) Uani 1 1 d . . . . .
H28A H 0.5215 0.3417 0.0823 0.102 Uiso 1 1 calc R U . . .
H28B H 0.5448 0.4270 0.0425 0.102 Uiso 1 1 calc R U . . .
H28C H 0.5818 0.4769 0.1102 0.102 Uiso 1 1 calc R U . . .
C29 C 0.7437(4) -0.3267(7) 0.2388(3) 0.080(2) Uani 1 1 d . . . . .
H29A H 0.7276 -0.3213 0.2674 0.120 Uiso 1 1 calc R U . . .
H29B H 0.7620 -0.4221 0.2384 0.120 Uiso 1 1 calc R U . . .
H29C H 0.6941 -0.3015 0.1979 0.120 Uiso 1 1 calc R U . . .
C30 C 0.9515(5) -0.2290(9) 0.3458(3) 0.096(3) Uani 1 1 d . . . . .
H30A H 0.9954 -0.1652 0.3509 0.145 Uiso 1 1 calc R U . . .
H30B H 0.9699 -0.3257 0.3479 0.145 Uiso 1 1 calc R U . . .
H30C H 0.9437 -0.2127 0.3783 0.145 Uiso 1 1 calc R U . . .
N1 N 0.6456(3) 0.1266(5) 0.0561(2) 0.0468(12) Uani 1 1 d . . . . .
N2 N 0.6817(3) -0.0041(5) 0.0822(2) 0.0446(12) Uani 1 1 d . . . . .
N3 N 0.8636(3) -0.1961(5) 0.2015(2) 0.0532(13) Uani 1 1 d . . . . .
N4 N 0.8267(3) -0.0877(5) 0.1584(2) 0.0457(12) Uani 1 1 d . . . . .
N5 N 0.6866(3) 0.1496(5) 0.17656(19) 0.0443(12) Uani 1 1 d . . . . .
N6 N 0.8070(3) -0.0033(5) 0.2533(2) 0.0464(12) Uani 1 1 d . . . . .
C31 C 0.7400(12) -0.292(2) -0.0676(9) 0.070(7) Uiso 0.25 1 d D . P A 1
C32 C 0.8248(12) -0.277(2) -0.0328(10) 0.066(10) Uiso 0.25 1 d D . P A 1
H32 H 0.8504 -0.2014 -0.0400 0.079 Uiso 0.25 1 calc . U P B 1
C33 C 0.8737(13) -0.365(2) 0.0116(11) 0.078(8) Uiso 0.25 1 d D . P A 1
H33 H 0.9346 -0.3560 0.0355 0.093 Uiso 0.25 1 calc . U P C 1
C34 C 0.8370(10) -0.4675(19) 0.0230(8) 0.032(5) Uiso 0.25 1 d D . P A 1
H34 H 0.8709 -0.5231 0.0586 0.038 Uiso 0.25 1 calc . U P D 1
C35 C 0.7541(12) -0.491(2) -0.0151(10) 0.067(7) Uiso 0.25 1 d D . P A 1
H35 H 0.7300 -0.5741 -0.0117 0.080 Uiso 0.25 1 calc R U P A 1
C36 C 0.7039(14) -0.399(3) -0.0582(12) 0.070(8) Uiso 0.25 1 d D . P A 1
H36 H 0.6431 -0.4092 -0.0822 0.084 Uiso 0.25 1 calc . U P E 1
C37 C 0.6817(17) -0.181(3) -0.1193(12) 0.086(9) Uiso 0.25 1 d D . P A 1
H37A H 0.6959 -0.0868 -0.1015 0.129 Uiso 0.25 1 calc R U P A 1
H37B H 0.6209 -0.2004 -0.1375 0.129 Uiso 0.25 1 calc R U P A 1
H37C H 0.6924 -0.1861 -0.1507 0.129 Uiso 0.25 1 calc R U P A 1
C41 C 0.8141(13) -0.358(3) -0.0152(11) 0.093(10) Uiso 0.25 1 d D . P F 2
C42 C 0.8184(14) -0.252(3) -0.0461(12) 0.077(12) Uiso 0.25 1 d D . P F 2
H42 H 0.8727 -0.2164 -0.0341 0.093 Uiso 0.25 1 calc . U P G 2
C43 C 0.7461(16) -0.196(3) -0.0935(12) 0.102(10) Uiso 0.25 1 d D . P F 2
H43 H 0.7491 -0.1229 -0.1160 0.122 Uiso 0.25 1 calc . U P H 2
C44 C 0.6671(15) -0.244(3) -0.1101(14) 0.106(12) Uiso 0.25 1 d D . P F 2
H44 H 0.6156 -0.1985 -0.1411 0.127 Uiso 0.25 1 calc . U P I 2
C45 C 0.6645(13) -0.356(3) -0.0819(12) 0.073(8) Uiso 0.25 1 d D . P F 2
H45 H 0.6102 -0.3936 -0.0948 0.088 Uiso 0.25 1 calc . U P J 2
C46 C 0.7380(14) -0.419(3) -0.0348(14) 0.091(10) Uiso 0.25 1 d D . P F 2
H46 H 0.7356 -0.5018 -0.0165 0.110 Uiso 0.25 1 calc . U P K 2
C47 C 0.8983(17) -0.423(4) 0.0364(14) 0.113(12) Uiso 0.25 1 d D . P F 2
H47A H 0.9347 -0.4420 0.0224 0.169 Uiso 0.25 1 calc R U P F 2
H47B H 0.8864 -0.5098 0.0493 0.169 Uiso 0.25 1 calc R U P F 2
H47C H 0.9280 -0.3575 0.0708 0.169 Uiso 0.25 1 calc R U P F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Al1 C28 112.4(2) . . ?
N5 Al1 C27 113.3(2) . . ?
C28 Al1 C27 116.7(3) . . ?
N5 Al1 N1 94.1(2) . . ?
C28 Al1 N1 110.8(2) . . ?
C27 Al1 N1 106.9(2) . . ?
N6 Al2 C29 113.8(3) . . ?
N6 Al2 N3 94.5(2) . . ?
C29 Al2 N3 108.2(3) . . ?
N6 Al2 C30 111.9(3) . . ?
C29 Al2 C30 117.6(3) . . ?
N3 Al2 C30 107.9(3) . . ?
N2 C1 C2 106.6(6) . . ?
N2 C1 C4 120.9(5) . . ?
C2 C1 C4 132.5(6) . . ?
C3 C2 C1 107.8(6) . . ?
C2 C3 N1 110.4(5) . . ?
C2 C3 C5 129.5(6) . . ?
N1 C3 C5 120.1(6) . . ?
N4 C6 C7 105.6(6) . . ?
N4 C6 C9 123.3(6) . . ?
C7 C6 C9 131.1(6) . . ?
C8 C7 C6 108.4(5) . . ?
C7 C8 N3 109.9(6) . . ?
C7 C8 C10 128.6(6) . . ?
N3 C8 C10 121.4(6) . . ?
C12 C11 N4 122.9(5) . . ?
C12 C11 N2 123.5(5) . . ?
N4 C11 N2 113.6(4) . . ?
N6 C12 C11 119.3(5) . . ?
N6 C12 N5 123.7(5) . . ?
C11 C12 N5 117.0(5) . . ?
C14 C13 C18 118.4(5) . . ?
C14 C13 N5 121.4(5) . . ?
C18 C13 N5 120.2(5) . . ?
C13 C14 C15 120.8(6) . . ?
C16 C15 C14 121.4(6) . . ?
C17 C16 C15 117.6(6) . . ?
C17 C16 C19 121.4(7) . . ?
C15 C16 C19 121.0(8) . . ?
C16 C17 C18 121.4(6) . . ?
C13 C18 C17 120.4(6) . . ?
C25 C20 C21 117.8(6) . . ?
C25 C20 N6 120.3(6) . . ?
C21 C20 N6 121.8(5) . . ?
C22 C21 C20 119.8(6) . . ?
C23 C22 C21 121.8(7) . . ?
C24 C23 C22 117.4(7) . . ?
C24 C23 C26 123.3(8) . . ?
C22 C23 C26 119.3(8) . . ?
C23 C24 C25 121.4(7) . . ?
C20 C25 C24 121.8(7) . . ?
C3 N1 N2 104.0(5) . . ?
C3 N1 Al1 138.6(4) . . ?
N2 N1 Al1 115.0(3) . . ?
C1 N2 N1 111.2(4) . . ?
C1 N2 C11 129.4(5) . . ?
N1 N2 C11 119.2(4) . . ?
C8 N3 N4 105.6(5) . . ?
C8 N3 Al2 135.1(4) . . ?
N4 N3 Al2 116.7(3) . . ?
C6 N4 N3 110.4(5) . . ?
C6 N4 C11 128.5(5) . . ?
N3 N4 C11 120.7(4) . . ?
C12 N5 C13 117.8(4) . . ?
C12 N5 Al1 115.1(3) . . ?
C13 N5 Al1 126.9(4) . . ?
C12 N6 C20 118.2(5) . . ?
C12 N6 Al2 118.0(4) . . ?
C20 N6 Al2 123.3(4) . . ?
C32 C31 C36 120.0(14) . . ?
C32 C31 C37 119.6(15) . . ?
C36 C31 C37 120.4(15) . . ?
C33 C32 C31 120.3(14) . . ?
C32 C33 C34 119.4(14) . . ?
C35 C34 C33 119.8(13) . . ?
C34 C35 C36 120.3(13) . . ?
C35 C36 C31 119.1(13) . . ?
C42 C41 C46 121.1(13) . . ?
C42 C41 C47 117.7(16) . . ?
C46 C41 C47 120.5(16) . . ?
C43 C42 C41 119.8(13) . . ?
C42 C43 C44 120.5(14) . . ?
C45 C44 C43 118.5(14) . . ?
C44 C45 C46 121.7(13) . . ?
C41 C46 C45 117.7(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N5 1.871(5) . ?
Al1 C28 1.935(6) . ?
Al1 C27 1.954(6) . ?
Al1 N1 1.967(5) . ?
Al2 N6 1.873(5) . ?
Al2 C29 1.944(6) . ?
Al2 N3 1.959(5) . ?
Al2 C30 1.960(7) . ?
C1 N2 1.329(7) . ?
C1 C2 1.366(8) . ?
C1 C4 1.496(8) . ?
C2 C3 1.340(8) . ?
C3 N1 1.359(6) . ?
C3 C5 1.494(8) . ?
C6 N4 1.353(7) . ?
C6 C7 1.383(8) . ?
C6 C9 1.489(8) . ?
C7 C8 1.344(8) . ?
C8 N3 1.350(7) . ?
C8 C10 1.497(9) . ?
C11 C12 1.377(7) . ?
C11 N4 1.415(6) . ?
C11 N2 1.430(6) . ?
C12 N6 1.374(6) . ?
C12 N5 1.389(6) . ?
C13 C14 1.375(8) . ?
C13 C18 1.382(8) . ?
C13 N5 1.404(6) . ?
C14 C15 1.393(8) . ?
C15 C16 1.379(9) . ?
C16 C17 1.377(9) . ?
C16 C19 1.498(9) . ?
C17 C18 1.398(8) . ?
C20 C25 1.343(8) . ?
C20 C21 1.397(8) . ?
C20 N6 1.416(7) . ?
C21 C22 1.379(8) . ?
C22 C23 1.377(9) . ?
C23 C24 1.354(10) . ?
C23 C26 1.534(10) . ?
C24 C25 1.385(9) . ?
N1 N2 1.377(6) . ?
N3 N4 1.377(6) . ?
C31 C32 1.298(16) . ?
C31 C36 1.311(16) . ?
C31 C37 1.553(18) . ?
C32 C33 1.286(16) . ?
C33 C34 1.313(16) . ?
C34 C35 1.284(15) . ?
C35 C36 1.296(17) . ?
C41 C42 1.320(17) . ?
C41 C46 1.325(17) . ?
C41 C47 1.485(18) . ?
C42 C43 1.304(17) . ?
C43 C44 1.348(17) . ?
C44 C45 1.306(17) . ?
C45 C46 1.340(17) . ?
