#------------------------------------------------------------------------------
#$Date: 2020-07-06 04:57:34 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126463.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_7126463
loop_
_publ_author_name
'Xiao, Lin'
'Chen, Weixing'
'Shen, Lingyi'
'Liu, Li'
'Xue, Yujie'
'Zhao, Yanxia'
'Yang, Xiao-Juan'
_publ_section_title
;
 Reduction of carbodiimides by a dialumane through insertion and
 cycloaddition.
;
_journal_issue                   47
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6352
_journal_page_last               6355
_journal_paper_doi               10.1039/d0cc02048f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C37 H59 Al N4'
_chemical_formula_weight         586.86
_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_Hall           'P 4w'
_space_group_name_H-M_alt        'P 41'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-16 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7376(9)
_cell_length_b                   12.7376(9)
_cell_length_c                   22.3806(15)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    159(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.42
_cell_volume                     3631.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      159(2)
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23345
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.374
_diffrn_reflns_theta_min         2.438
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.6526
_refine_diff_density_max         0.108
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details
;
 Flack x determined using 2553 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6641
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0356
_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)+(0.0500P)²+0.0450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0881
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5987
_reflns_number_total             6641
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02048f2.cif
_cod_data_source_block           7
_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/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126459--7126464.cif.
;
_cod_original_cell_volume        3631.2(6)
_cod_database_code               7126463
_shelx_shelxl_version_number     2014/7
_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   0.979
_shelx_estimated_absorpt_t_max   0.983
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'
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 0.05654(5) 0.52673(5) 0.49276(3) 0.02494(16) Uani 1 1 d . . . . .
C1 C 0.05901(19) 0.40622(19) 0.40121(10) 0.0283(5) Uani 1 1 d . . . . .
C2 C -0.0181(2) 0.47547(19) 0.39044(10) 0.0290(5) Uani 1 1 d . . . . .
C3 C 0.1132(2) 0.3438(2) 0.35322(12) 0.0437(7) Uani 1 1 d . . . . .
H3A H 0.0633 0.3280 0.3212 0.066 Uiso 1 1 calc R U . . .
H3B H 0.1398 0.2781 0.3702 0.066 Uiso 1 1 calc R U . . .
H3C H 0.1719 0.3846 0.3370 0.066 Uiso 1 1 calc R U . . .
C4 C -0.0585(2) 0.5018(2) 0.32947(11) 0.0404(7) Uani 1 1 d . . . . .
H4A H -0.0102 0.5510 0.3100 0.061 Uiso 1 1 calc R U . . .
H4B H -0.1280 0.5342 0.3329 0.061 Uiso 1 1 calc R U . . .
H4C H -0.0638 0.4376 0.3056 0.061 Uiso 1 1 calc R U . . .
C5 C 0.15187(19) 0.31134(19) 0.48143(10) 0.0297(5) Uani 1 1 d . . . . .
C6 C 0.0915(2) 0.21980(19) 0.49044(13) 0.0373(6) Uani 1 1 d . . . . .
C7 C 0.1414(2) 0.1273(2) 0.50635(15) 0.0487(7) Uani 1 1 d . . . . .
H7 H 0.1010 0.0652 0.5109 0.058 Uiso 1 1 calc R U . . .
C8 C 0.2483(2) 0.1232(2) 0.51573(14) 0.0475(7) Uani 1 1 d . . . . .
H8 H 0.2813 0.0588 0.5261 0.057 Uiso 1 1 calc R U . . .
C9 C 0.3064(2) 0.2132(2) 0.50986(13) 0.0425(6) Uani 1 1 d . . . . .
H9 H 0.3797 0.2110 0.5173 0.051 Uiso 1 1 calc R U . . .
C10 C 0.26017(19) 0.30779(19) 0.49320(12) 0.0339(5) Uani 1 1 d . . . . .
C11 C -0.0270(2) 0.2201(2) 0.48516(15) 0.0491(7) Uani 1 1 d . . . . .
H11 H -0.0501 0.2949 0.4813 0.059 Uiso 1 1 calc R U . . .
C12 C -0.0647(3) 0.1615(3) 0.4293(2) 0.0732(11) Uani 1 1 d . . . . .
H12A H -0.0373 0.1965 0.3936 0.110 Uiso 1 1 calc R U . . .
H12B H -0.1416 0.1617 0.4282 0.110 Uiso 1 1 calc R U . . .
H12C H -0.0392 0.0889 0.4305 0.110 Uiso 1 1 calc R U . . .
C13 C -0.0783(3) 0.1751(3) 0.5415(2) 0.0765(12) Uani 1 1 d . . . . .
H13A H -0.0585 0.1011 0.5460 0.115 Uiso 1 1 calc R U . . .
H13B H -0.1548 0.1807 0.5382 0.115 Uiso 1 1 calc R U . . .
H13C H -0.0544 0.2147 0.5765 0.115 Uiso 1 1 calc R U . . .
C14 C 0.3293(2) 0.4040(2) 0.48582(13) 0.0410(6) Uani 1 1 d . . . . .
H14 H 0.2824 0.4669 0.4865 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3842(3) 0.4024(3) 0.42530(16) 0.0634(9) Uani 1 1 d . . . . .
H15A H 0.4339 0.3437 0.4240 0.095 Uiso 1 1 calc R U . . .
H15B H 0.4222 0.4685 0.4195 0.095 Uiso 1 1 calc R U . . .
H15C H 0.3319 0.3939 0.3936 0.095 Uiso 1 1 calc R U . . .
C16 C 0.4085(3) 0.4169(3) 0.53634(17) 0.0632(9) Uani 1 1 d . . . . .
H16A H 0.4552 0.3558 0.5374 0.095 Uiso 1 1 calc R U . . .
H16B H 0.3711 0.4226 0.5745 0.095 Uiso 1 1 calc R U . . .
H16C H 0.4500 0.4806 0.5297 0.095 Uiso 1 1 calc R U . . .
C17 C -0.15322(19) 0.58328(19) 0.44182(10) 0.0304(5) Uani 1 1 d . . . . .
C18 C -0.1680(2) 0.6912(2) 0.45560(11) 0.0373(6) Uani 1 1 d . . . . .
C19 C -0.2696(2) 0.7314(2) 0.45836(13) 0.0498(8) Uani 1 1 d . . . . .
H19 H -0.2793 0.8032 0.4684 0.060 Uiso 1 1 calc R U . . .
C20 C -0.3564(2) 0.6703(3) 0.44694(15) 0.0574(9) Uani 1 1 d . . . . .
H20 H -0.4248 0.6999 0.4480 0.069 Uiso 1 1 calc R U . . .
C21 C -0.3422(2) 0.5659(3) 0.43403(14) 0.0500(8) Uani 1 1 d . . . . .
H21 H -0.4020 0.5236 0.4259 0.060 Uiso 1 1 calc R U . . .
C22 C -0.2432(2) 0.5201(2) 0.43244(12) 0.0380(6) Uani 1 1 d . . . . .
C23 C -0.0779(2) 0.7656(2) 0.46639(12) 0.0405(7) Uani 1 1 d . . . . .
H23 H -0.0128 0.7222 0.4705 0.049 Uiso 1 1 calc R U . . .
C24 C -0.0620(3) 0.8388(3) 0.41295(16) 0.0691(10) Uani 1 1 d . . . . .
H24A H -0.0506 0.7970 0.3768 0.104 Uiso 1 1 calc R U . . .
H24B H -0.0007 0.8836 0.4201 0.104 Uiso 1 1 calc R U . . .
H24C H -0.1244 0.8828 0.4078 0.104 Uiso 1 1 calc R U . . .
C25 C -0.0898(3) 0.8291(3) 0.52374(16) 0.0670(10) Uani 1 1 d . . . . .
H25A H -0.1512 0.8752 0.5204 0.101 Uiso 1 1 calc R U . . .
H25B H -0.0267 0.8718 0.5300 0.101 Uiso 1 1 calc R U . . .
H25C H -0.0992 0.7813 0.5576 0.101 Uiso 1 1 calc R U . . .
C26 C -0.2398(2) 0.4016(2) 0.42461(13) 0.0453(7) Uani 1 1 d . . . . .
H26 H -0.1646 0.3799 0.4215 0.054 Uiso 1 1 calc R U . . .
C27 C -0.2870(2) 0.3480(3) 0.47971(16) 0.0591(9) Uani 1 1 d . . . . .
H27A H -0.2474 0.3685 0.5153 0.089 Uiso 1 1 calc R U . . .
H27B H -0.2835 0.2716 0.4748 0.089 Uiso 1 1 calc R U . . .
H27C H -0.3605 0.3695 0.4842 0.089 Uiso 1 1 calc R U . . .
C28 C -0.2963(3) 0.3646(3) 0.36804(17) 0.0681(10) Uani 1 1 d . . . . .
H28A H -0.3713 0.3807 0.3712 0.102 Uiso 1 1 calc R U . . .
H28B H -0.2870 0.2886 0.3635 0.102 Uiso 1 1 calc R U . . .
H28C H -0.2668 0.4007 0.3332 0.102 Uiso 1 1 calc R U . . .
C29 C 0.1192(2) 0.6306(2) 0.56902(11) 0.0313(5) Uani 1 1 d . . . . .
C30 C 0.2339(2) 0.7120(2) 0.49157(12) 0.0370(6) Uani 1 1 d . . . . .
C31 C 0.2428(3) 0.6915(3) 0.42522(13) 0.0607(10) Uani 1 1 d . . . . .
H31A H 0.2657 0.6190 0.4186 0.091 Uiso 1 1 calc R U . . .
H31B H 0.2943 0.7398 0.4078 0.091 Uiso 1 1 calc R U . . .
H31C H 0.1743 0.7025 0.4063 0.091 Uiso 1 1 calc R U . . .
C32 C 0.3377(3) 0.6945(3) 0.52236(17) 0.0622(9) Uani 1 1 d . . . . .
H32A H 0.3294 0.7054 0.5654 0.093 Uiso 1 1 calc R U . . .
H32B H 0.3897 0.7441 0.5067 0.093 Uiso 1 1 calc R U . . .
H32C H 0.3616 0.6225 0.5149 0.093 Uiso 1 1 calc R U . . .
C33 C 0.1987(3) 0.8247(2) 0.50140(18) 0.0620(9) Uani 1 1 d . . . . .
H33A H 0.1336 0.8375 0.4793 0.093 Uiso 1 1 calc R U . . .
H33B H 0.2534 0.8728 0.4872 0.093 Uiso 1 1 calc R U . . .
H33C H 0.1865 0.8366 0.5441 0.093 Uiso 1 1 calc R U . . .
C34 C -0.0078(2) 0.5247(2) 0.63001(11) 0.0347(6) Uani 1 1 d . . . . .
C35 C 0.0615(3) 0.4460(3) 0.66122(14) 0.0583(9) Uani 1 1 d . . . . .
H35A H 0.0802 0.3897 0.6333 0.088 Uiso 1 1 calc R U . . .
H35B H 0.0238 0.4162 0.6954 0.088 Uiso 1 1 calc R U . . .
H35C H 0.1255 0.4809 0.6752 0.088 Uiso 1 1 calc R U . . .
C36 C -0.0302(3) 0.6184(3) 0.67114(13) 0.0546(8) Uani 1 1 d . . . . .
H36A H 0.0363 0.6499 0.6840 0.082 Uiso 1 1 calc R U . . .
H36B H -0.0694 0.5944 0.7062 0.082 Uiso 1 1 calc R U . . .
H36C H -0.0718 0.6708 0.6495 0.082 Uiso 1 1 calc R U . . .
C37 C -0.1103(3) 0.4752(3) 0.61092(14) 0.0568(9) Uani 1 1 d . . . . .
H37A H -0.1524 0.5269 0.5890 0.085 Uiso 1 1 calc R U . . .
H37B H -0.1490 0.4518 0.6463 0.085 Uiso 1 1 calc R U . . .
H37C H -0.0959 0.4149 0.5850 0.085 Uiso 1 1 calc R U . . .
N1 N 0.10388(15) 0.40553(14) 0.46019(9) 0.0264(4) Uani 1 1 d . . . . .
N2 N -0.05006(15) 0.54181(15) 0.43946(9) 0.0270(4) Uani 1 1 d . . . . .
N3 N 0.15419(16) 0.63710(15) 0.51371(9) 0.0305(5) Uani 1 1 d . . . . .
N4 N 0.04365(16) 0.55944(16) 0.57459(8) 0.0295(5) Uani 1 1 d . . . . .
H1 H 0.148(2) 0.673(2) 0.6043(16) 0.058(9) Uiso 1 1 d . . . . .
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'
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
N1 Al1 N2 94.29(9) . . ?
N1 Al1 N4 127.48(9) . . ?
N2 Al1 N4 123.31(10) . . ?
N1 Al1 N3 120.20(9) . . ?
N2 Al1 N3 124.23(10) . . ?
N4 Al1 N3 70.12(9) . . ?
N1 Al1 C29 132.28(9) . . ?
N2 Al1 C29 133.23(9) . . ?
N4 Al1 C29 35.23(9) . . ?
N3 Al1 C29 34.90(9) . . ?
C2 C1 N1 117.4(2) . . ?
C2 C1 C3 123.7(2) . . ?
N1 C1 C3 118.0(2) . . ?
C1 C2 N2 117.1(2) . . ?
C1 C2 C4 124.3(2) . . ?
N2 C2 C4 117.7(2) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 118.8(2) . . ?
C10 C5 N1 120.7(2) . . ?
C6 C5 N1 120.6(2) . . ?
C7 C6 C5 119.3(2) . . ?
C7 C6 C11 118.7(2) . . ?
C5 C6 C11 122.0(2) . . ?
C8 C7 C6 121.7(3) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 121.5(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C5 119.6(2) . . ?
C9 C10 C14 118.9(2) . . ?
C5 C10 C14 121.5(2) . . ?
C6 C11 C12 112.0(3) . . ?
C6 C11 C13 111.1(3) . . ?
C12 C11 C13 110.8(3) . . ?
C6 C11 H11 107.6 . . ?
C12 C11 H11 107.6 . . ?
C13 C11 H11 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C16 113.0(2) . . ?
C10 C14 C15 110.6(2) . . ?
C16 C14 C15 110.9(3) . . ?
C10 C14 H14 107.4 . . ?
C16 C14 H14 107.4 . . ?
C15 C14 H14 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 N2 122.2(2) . . ?
C22 C17 C18 118.4(2) . . ?
N2 C17 C18 119.4(2) . . ?
C19 C18 C17 119.2(3) . . ?
C19 C18 C23 118.0(2) . . ?
C17 C18 C23 122.8(2) . . ?
C20 C19 C18 122.0(3) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C21 C20 C19 118.8(3) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 122.1(3) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C17 119.5(3) . . ?
C21 C22 C26 116.4(3) . . ?
C17 C22 C26 124.0(2) . . ?
C18 C23 C25 113.1(3) . . ?
C18 C23 C24 111.0(2) . . ?
C25 C23 C24 110.3(3) . . ?
C18 C23 H23 107.4 . . ?
C25 C23 H23 107.4 . . ?
C24 C23 H23 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 112.8(3) . . ?
C22 C26 C27 109.8(3) . . ?
C28 C26 C27 110.1(3) . . ?
C22 C26 H26 108.0 . . ?
C28 C26 H26 108.0 . . ?
C27 C26 H26 108.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 N4 112.1(2) . . ?
N3 C29 Al1 57.12(12) . . ?
N4 C29 Al1 54.97(12) . . ?
N3 C29 H1 124.5(18) . . ?
N4 C29 H1 123.3(18) . . ?
Al1 C29 H1 176.6(18) . . ?
N3 C30 C32 110.7(2) . . ?
N3 C30 C31 105.6(2) . . ?
C32 C30 C31 111.0(3) . . ?
N3 C30 C33 111.0(2) . . ?
C32 C30 C33 109.4(3) . . ?
C31 C30 C33 109.1(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 C35 109.3(2) . . ?
N4 C34 C37 105.8(2) . . ?
C35 C34 C37 111.0(3) . . ?
N4 C34 C36 110.8(2) . . ?
C35 C34 C36 110.4(2) . . ?
C37 C34 C36 109.5(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C5 N1 C1 118.73(18) . . ?
C5 N1 Al1 136.47(15) . . ?
C1 N1 Al1 103.40(14) . . ?
C17 N2 C2 120.54(19) . . ?
C17 N2 Al1 135.04(16) . . ?
C2 N2 Al1 103.07(15) . . ?
C29 N3 C30 126.0(2) . . ?
C29 N3 Al1 87.98(15) . . ?
C30 N3 Al1 146.00(17) . . ?
C29 N4 C34 127.4(2) . . ?
C29 N4 Al1 89.80(14) . . ?
C34 N4 Al1 142.34(18) . . ?
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 N1 1.811(2) . ?
Al1 N2 1.818(2) . ?
Al1 N4 1.885(2) . ?
Al1 N3 1.935(2) . ?
Al1 C29 2.302(3) . ?
C1 C2 1.342(4) . ?
C1 N1 1.438(3) . ?
C1 C3 1.504(3) . ?
C2 N2 1.443(3) . ?
C2 C4 1.497(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.405(3) . ?
C5 C6 1.411(3) . ?
C5 N1 1.428(3) . ?
C6 C7 1.385(4) . ?
C6 C11 1.514(4) . ?
C7 C8 1.379(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.371(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(4) . ?
C9 H9 0.9500 . ?
C10 C14 1.518(4) . ?
C11 C12 1.532(5) . ?
C11 C13 1.532(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.524(4) . ?
C14 C15 1.525(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.416(4) . ?
C17 N2 1.417(3) . ?
C17 C18 1.421(4) . ?
C18 C19 1.394(4) . ?
C18 C23 1.508(4) . ?
C19 C20 1.375(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.373(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(4) . ?
C21 H21 0.9500 . ?
C22 C26 1.520(4) . ?
C23 C25 1.525(4) . ?
C23 C24 1.531(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.531(4) . ?
C26 C27 1.532(4) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N3 1.318(3) . ?
C29 N4 1.328(3) . ?
C29 H1 1.02(3) . ?
C30 N3 1.479(3) . ?
C30 C32 1.507(4) . ?
C30 C31 1.512(4) . ?
C30 C33 1.520(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N4 1.471(3) . ?
C34 C35 1.507(4) . ?
C34 C37 1.512(4) . ?
C34 C36 1.534(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
