#------------------------------------------------------------------------------
#$Date: 2020-04-04 07:27:25 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/80/4038080.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_4038080
loop_
_publ_author_name
'Sarkar, Nabin'
'Bera, Subhadeep'
'Nembenna, Sharanappa'
_publ_section_title
;
 Aluminum-Catalyzed Selective Hydroboration of Nitriles and Alkynes: A
 Multifunctional Catalyst.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4999
_journal_page_last               5009
_journal_paper_doi               10.1021/acs.joc.0c00234
_journal_volume                  85
_journal_year                    2020
_chemical_formula_moiety         'C42 H55 Al N5'
_chemical_formula_sum            'C42 H55 Al N5'
_chemical_formula_weight         656.89
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-04-11
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7533(6)
_cell_length_b                   20.3581(9)
_cell_length_c                   28.1812(12)
_cell_measurement_reflns_used    9029
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.783
_cell_measurement_theta_min      2.168
_cell_volume                     9037.9(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            62435
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.425
_diffrn_reflns_theta_min         1.445
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0900 before and 0.0511 after correction. The Ratio of minimum to maximum transmission is 0.9020. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.966
_exptl_crystal_description       block
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         8286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.0917
_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)+(0.2200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2864
_refine_ls_wR_factor_ref         0.3450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4258
_reflns_number_total             8286
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c00234_si_002.cif
_cod_data_source_block           sn_sb_115_1r_om
_cod_depositor_comments
'Adding full bibliography for 4038079--4038080.cif.'
_cod_database_code               4038080
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H30A,H30B,H30C} of C30, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  {H12A,H12B,H12C} of C12, {H40A,H40B,H40C} of C40, {H32A,H32B,H32C} of C32,
  {H10A,H10B,H10C} of C10, {H20A,H20B,H20C} of C20, {H42A,H42B,H42C} of C42,
  {H22A,H22B,H22C} of C22
2. Uiso/Uaniso restraints and constraints
Uanis(C10) = Uanis(C20) = Uanis(C22) = Uanis(C40) = Uanis(C32) = Uanis(C30) =
Uanis(C42)
3.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C29(H29A,H29B), C11(H11A,H11B), C19(H19A,H19B), C21(H21A,
 H21B), C31(H31A,H31B), C39(H39A,H39B)
3.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N5(H5), C37(H37), C25(H25), C35(H35), C15(H15), C36(H36), C5(H5A),
 C17(H17), C16(H16), C6(H6), C27(H27), C26(H26), C7(H7), C9(H9)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C40(H40A,H40B,H40C), C20(H20A,H20B,H20C), C42(H42A,H42B,
 H42C), C22(H22A,H22B,H22C), C32(H32A,H32B,H32C), C10(H10A,H10B,H10C), C30(H30A,
 H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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 0.31273(7) 0.24393(9) 0.43837(4) 0.0844(6) Uani 1 1 d . . . . .
N2 N 0.30223(16) 0.20855(16) 0.32754(9) 0.0565(8) Uani 1 1 d . . . . .
N3 N 0.39685(16) 0.23160(15) 0.39117(9) 0.0566(8) Uani 1 1 d . . . . .
N4 N 0.15829(17) 0.20854(17) 0.32475(9) 0.0631(9) Uani 1 1 d . . . . .
H4 H 0.1101 0.2186 0.3372 0.076 Uiso 1 1 calc R . . . .
N5 N 0.44308(16) 0.20906(17) 0.31514(9) 0.0644(9) Uani 1 1 d . . . . .
H5 H 0.4940 0.2082 0.3261 0.077 Uiso 1 1 calc R . . . .
N1 N 0.22109(17) 0.23890(17) 0.39585(9) 0.0629(9) Uani 1 1 d . . . . .
C2 C 0.22923(19) 0.21900(19) 0.35091(11) 0.0545(9) Uani 1 1 d . . . . .
C1 C 0.37896(19) 0.21641(18) 0.34652(11) 0.0503(9) Uani 1 1 d . . . . .
C33 C 0.4844(2) 0.2374(2) 0.40633(11) 0.0551(10) Uani 1 1 d . . . . .
C3 C 0.1586(2) 0.1817(2) 0.27750(11) 0.0624(11) Uani 1 1 d . . . . .
C4 C 0.1747(2) 0.2234(2) 0.23935(13) 0.0678(12) Uani 1 1 d . . . . .
C13 C 0.1365(2) 0.2550(2) 0.41361(12) 0.0662(12) Uani 1 1 d . . . . .
C34 C 0.5268(2) 0.1805(2) 0.42155(11) 0.0622(10) Uani 1 1 d . . . . .
C18 C 0.0896(2) 0.2073(3) 0.43771(12) 0.0746(13) Uani 1 1 d . . . . .
C23 C 0.4323(2) 0.2024(2) 0.26402(12) 0.0628(11) Uani 1 1 d . . . . .
C38 C 0.5230(2) 0.2985(2) 0.40796(13) 0.0701(12) Uani 1 1 d . . . . .
C37 C 0.6060(2) 0.3028(2) 0.42441(14) 0.0739(12) Uani 1 1 d . . . . .
H37 H 0.6326 0.3435 0.4255 0.089 Uiso 1 1 calc R . . . .
C25 C 0.4387(3) 0.2512(3) 0.18740(17) 0.0959(17) Uani 1 1 d . . . . .
H25 H 0.4482 0.2874 0.1680 0.115 Uiso 1 1 calc R . . . .
C35 C 0.6100(2) 0.1885(3) 0.43831(13) 0.0728(12) Uani 1 1 d . . . . .
H35 H 0.6397 0.1520 0.4493 0.087 Uiso 1 1 calc R . . . .
C28 C 0.4136(2) 0.1423(3) 0.24508(13) 0.0697(12) Uani 1 1 d . . . . .
C24 C 0.4446(2) 0.2574(3) 0.23635(15) 0.0768(13) Uani 1 1 d . . . . .
C15 C 0.0272(3) 0.3344(3) 0.42615(16) 0.0972(17) Uani 1 1 d . . . . .
H15 H 0.0055 0.3766 0.4228 0.117 Uiso 1 1 calc R . . . .
C14 C 0.1073(3) 0.3194(3) 0.40745(13) 0.0757(12) Uani 1 1 d . . . . .
C41 C 0.4837(3) 0.1153(2) 0.41980(17) 0.0878(14) Uani 1 1 d . . . . .
H41A H 0.4247 0.1217 0.4285 0.105 Uiso 1 1 calc R . . . .
H41B H 0.4847 0.1000 0.3872 0.105 Uiso 1 1 calc R . . . .
C36 C 0.6485(3) 0.2488(3) 0.43882(14) 0.0809(14) Uani 1 1 d . . . . .
H36 H 0.7043 0.2526 0.4492 0.097 Uiso 1 1 calc R . . . .
C29 C 0.3987(3) 0.0836(3) 0.27632(16) 0.0932(15) Uani 1 1 d . . . . .
H29A H 0.4495 0.0764 0.2951 0.112 Uiso 1 1 calc R . . . .
H29B H 0.3531 0.0942 0.2982 0.112 Uiso 1 1 calc R . . . .
C5 C 0.1717(3) 0.1963(3) 0.19376(13) 0.0853(15) Uani 1 1 d . . . . .
H5A H 0.1826 0.2225 0.1674 0.102 Uiso 1 1 calc R . . . .
C8 C 0.1397(3) 0.1159(3) 0.27174(15) 0.0805(13) Uani 1 1 d . . . . .
C11 C 0.1978(3) 0.2940(3) 0.24787(16) 0.0960(15) Uani 1 1 d . . . . .
H11A H 0.1540 0.3136 0.2675 0.115 Uiso 1 1 calc R . . . .
H11B H 0.2502 0.2950 0.2659 0.115 Uiso 1 1 calc R . . . .
C17 C 0.0096(3) 0.2269(3) 0.45576(14) 0.0876(15) Uani 1 1 d . . . . .
H17 H -0.0232 0.1967 0.4724 0.105 Uiso 1 1 calc R . . . .
C16 C -0.0197(3) 0.2875(4) 0.44940(16) 0.1005(19) Uani 1 1 d . . . . .
H16 H -0.0732 0.2984 0.4610 0.121 Uiso 1 1 calc R . . . .
C6 C 0.1531(3) 0.1323(4) 0.18796(18) 0.1023(19) Uani 1 1 d . . . . .
H6 H 0.1507 0.1147 0.1575 0.123 Uiso 1 1 calc R . . . .
C27 C 0.4063(3) 0.1386(3) 0.19571(16) 0.0962(16) Uani 1 1 d . . . . .
H27 H 0.3924 0.0985 0.1818 0.115 Uiso 1 1 calc R . . . .
C26 C 0.4188(3) 0.1913(4) 0.16767(17) 0.108(2) Uani 1 1 d . . . . .
H26 H 0.4139 0.1873 0.1349 0.129 Uiso 1 1 calc R . . . .
C19 C 0.1219(3) 0.1406(3) 0.44459(16) 0.0921(15) Uani 1 1 d . . . . .
H19A H 0.1613 0.1414 0.4710 0.110 Uiso 1 1 calc R . . . .
H19B H 0.1541 0.1286 0.4165 0.110 Uiso 1 1 calc R . . . .
C21 C 0.1577(4) 0.3685(3) 0.38236(19) 0.1045(16) Uani 1 1 d . . . . .
H21A H 0.1563 0.3574 0.3489 0.125 Uiso 1 1 calc R . . . .
H21B H 0.2160 0.3637 0.3928 0.125 Uiso 1 1 calc R . . . .
C31 C 0.4617(4) 0.3227(3) 0.2586(2) 0.1094(18) Uani 1 1 d . . . . .
H31A H 0.4182 0.3311 0.2822 0.131 Uiso 1 1 calc R . . . .
H31B H 0.5157 0.3205 0.2750 0.131 Uiso 1 1 calc R . . . .
C7 C 0.1378(3) 0.0930(3) 0.22585(19) 0.1031(17) Uani 1 1 d . . . . .
H7 H 0.1255 0.0489 0.2206 0.124 Uiso 1 1 calc R . . . .
C39 C 0.4761(3) 0.3597(2) 0.3924(2) 0.0957(15) Uani 1 1 d . . . . .
H39A H 0.4515 0.3503 0.3616 0.115 Uiso 1 1 calc R . . . .
H39B H 0.4290 0.3657 0.4142 0.115 Uiso 1 1 calc R . . . .
C9 C 0.1170(4) 0.0731(3) 0.31299(19) 0.1150(18) Uani 1 1 d . . . . .
H9 H 0.0624 0.0717 0.3254 0.138 Uiso 1 1 calc R . . . .
C12 C 0.2091(4) 0.3359(3) 0.2054(2) 0.127(2) Uani 1 1 d . . . . .
H12A H 0.1603 0.3318 0.1853 0.190 Uiso 1 1 calc GR . . . .
H12B H 0.2589 0.3221 0.1885 0.190 Uiso 1 1 calc GR . . . .
H12C H 0.2155 0.3808 0.2151 0.190 Uiso 1 1 calc GR . . . .
C40 C 0.5184(5) 0.4222(4) 0.3885(3) 0.1666(12) Uani 1 1 d . . . . .
H40A H 0.5607 0.4199 0.3641 0.250 Uiso 1 1 calc GR . . . .
H40B H 0.5449 0.4328 0.4182 0.250 Uiso 1 1 calc GR . . . .
H40C H 0.4777 0.4556 0.3806 0.250 Uiso 1 1 calc GR . . . .
C20 C 0.0594(5) 0.0883(4) 0.4536(3) 0.1666(12) Uani 1 1 d . . . . .
H20A H 0.0885 0.0484 0.4617 0.250 Uiso 1 1 calc GR . . . .
H20B H 0.0258 0.0813 0.4256 0.250 Uiso 1 1 calc GR . . . .
H20C H 0.0231 0.1010 0.4794 0.250 Uiso 1 1 calc GR . . . .
C42 C 0.5187(5) 0.0625(4) 0.4502(3) 0.1666(12) Uani 1 1 d . . . . .
H42A H 0.5755 0.0525 0.4402 0.250 Uiso 1 1 calc GR . . . .
H42B H 0.4839 0.0240 0.4474 0.250 Uiso 1 1 calc GR . . . .
H42C H 0.5194 0.0769 0.4826 0.250 Uiso 1 1 calc GR . . . .
C22 C 0.1353(5) 0.4378(4) 0.3866(3) 0.1666(12) Uani 1 1 d . . . . .
H22A H 0.1696 0.4632 0.3652 0.250 Uiso 1 1 calc GR . . . .
H22B H 0.1453 0.4523 0.4185 0.250 Uiso 1 1 calc GR . . . .
H22C H 0.0765 0.4437 0.3788 0.250 Uiso 1 1 calc GR . . . .
C32 C 0.4641(5) 0.3777(4) 0.2263(3) 0.1666(12) Uani 1 1 d . . . . .
H32A H 0.5071 0.3703 0.2027 0.250 Uiso 1 1 calc GR . . . .
H32B H 0.4769 0.4171 0.2436 0.250 Uiso 1 1 calc GR . . . .
H32C H 0.4099 0.3822 0.2110 0.250 Uiso 1 1 calc GR . . . .
H H 0.320(3) 0.305(2) 0.4615(17) 0.121(16) Uiso 1 1 d . . . . .
C10 C 0.1814(5) 0.0363(4) 0.3312(3) 0.1666(12) Uani 1 1 d . . . . .
H10A H 0.2014 0.0061 0.3075 0.250 Uiso 1 1 calc GR . . . .
H10B H 0.1612 0.0122 0.3582 0.250 Uiso 1 1 calc GR . . . .
H10C H 0.2270 0.0646 0.3408 0.250 Uiso 1 1 calc GR . . . .
C30 C 0.3768(5) 0.0205(4) 0.2520(3) 0.1666(12) Uani 1 1 d . . . . .
H30A H 0.4208 0.0094 0.2298 0.200 Uiso 1 1 calc GR . . . .
H30B H 0.3240 0.0254 0.2354 0.200 Uiso 1 1 calc GR . . . .
H30C H 0.3717 -0.0139 0.2752 0.200 Uiso 1 1 calc GR . . . .
HA H 0.319(2) 0.1874(18) 0.4788(13) 0.083(12) 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 N3 94.73(12) . . ?
C1 N2 C2 124.2(3) . . ?
C1 N3 Al1 123.3(2) . . ?
C1 N3 C33 120.1(3) . . ?
C33 N3 Al1 116.6(2) . . ?
C2 N4 C3 124.0(3) . . ?
C1 N5 C23 124.8(3) . . ?
C2 N1 Al1 123.2(2) . . ?
C2 N1 C13 118.7(3) . . ?
C13 N1 Al1 118.1(2) . . ?
N2 C2 N4 114.5(3) . . ?
N1 C2 N2 126.6(3) . . ?
N1 C2 N4 118.9(3) . . ?
N2 C1 N5 113.7(3) . . ?
N3 C1 N2 127.0(3) . . ?
N3 C1 N5 119.2(3) . . ?
C34 C33 N3 118.4(3) . . ?
C38 C33 N3 120.0(3) . . ?
C38 C33 C34 121.5(3) . . ?
C4 C3 N4 118.9(4) . . ?
C8 C3 N4 118.4(4) . . ?
C8 C3 C4 122.7(4) . . ?
C3 C4 C5 117.5(5) . . ?
C3 C4 C11 120.3(4) . . ?
C5 C4 C11 122.2(4) . . ?
C18 C13 N1 119.6(4) . . ?
C18 C13 C14 122.6(4) . . ?
C14 C13 N1 117.8(4) . . ?
C33 C34 C41 120.5(3) . . ?
C35 C34 C33 116.9(4) . . ?
C35 C34 C41 122.7(4) . . ?
C13 C18 C17 116.7(5) . . ?
C13 C18 C19 121.7(4) . . ?
C17 C18 C19 121.6(5) . . ?
C28 C23 N5 119.6(4) . . ?
C28 C23 C24 122.5(4) . . ?
C24 C23 N5 117.9(4) . . ?
C33 C38 C37 118.6(4) . . ?
C33 C38 C39 121.1(4) . . ?
C37 C38 C39 120.3(4) . . ?
C36 C37 C38 121.1(4) . . ?
C26 C25 C24 119.9(5) . . ?
C36 C35 C34 121.3(4) . . ?
C23 C28 C29 121.1(3) . . ?
C23 C28 C27 117.0(4) . . ?
C27 C28 C29 121.8(5) . . ?
C23 C24 C25 118.6(5) . . ?
C23 C24 C31 120.7(4) . . ?
C25 C24 C31 120.7(5) . . ?
C16 C15 C14 120.8(5) . . ?
C13 C14 C21 121.5(4) . . ?
C15 C14 C13 116.9(5) . . ?
C15 C14 C21 121.6(5) . . ?
C42 C41 C34 117.2(4) . . ?
C37 C36 C35 120.5(4) . . ?
C30 C29 C28 116.8(4) . . ?
C6 C5 C4 120.1(5) . . ?
C3 C8 C9 121.7(4) . . ?
C7 C8 C3 116.4(5) . . ?
C7 C8 C9 121.9(5) . . ?
C12 C11 C4 116.8(5) . . ?
C16 C17 C18 121.5(5) . . ?
C17 C16 C15 121.5(5) . . ?
C5 C6 C7 121.0(4) . . ?
C26 C27 C28 121.9(5) . . ?
C27 C26 C25 120.1(5) . . ?
C18 C19 C20 117.5(5) . . ?
C14 C21 C22 119.5(5) . . ?
C32 C31 C24 115.5(6) . . ?
C6 C7 C8 122.5(5) . . ?
C40 C39 C38 121.6(5) . . ?
C10 C9 C8 115.9(6) . . ?
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 N3 1.894(3) . ?
Al1 N1 1.879(3) . ?
N2 C2 1.342(4) . ?
N2 C1 1.332(4) . ?
N3 C1 1.326(4) . ?
N3 C33 1.449(4) . ?
N4 C2 1.356(4) . ?
N4 C3 1.440(4) . ?
N5 C1 1.351(4) . ?
N5 C23 1.457(4) . ?
N1 C2 1.336(4) . ?
N1 C13 1.461(4) . ?
C33 C34 1.404(5) . ?
C33 C38 1.386(5) . ?
C3 C4 1.394(6) . ?
C3 C8 1.382(6) . ?
C4 C5 1.399(5) . ?
C4 C11 1.502(7) . ?
C13 C18 1.396(6) . ?
C13 C14 1.401(6) . ?
C34 C35 1.403(5) . ?
C34 C41 1.492(6) . ?
C18 C17 1.417(6) . ?
C18 C19 1.464(7) . ?
C23 C28 1.369(6) . ?
C23 C24 1.378(6) . ?
C38 C37 1.390(5) . ?
C38 C39 1.514(6) . ?
C37 C36 1.349(6) . ?
C25 C24 1.389(6) . ?
C25 C26 1.375(8) . ?
C35 C36 1.370(6) . ?
C28 C29 1.502(6) . ?
C28 C27 1.398(6) . ?
C24 C31 1.494(7) . ?
C15 C14 1.401(6) . ?
C15 C16 1.374(8) . ?
C14 C21 1.458(7) . ?
C41 C42 1.480(8) . ?
C29 C30 1.496(8) . ?
C5 C6 1.346(7) . ?
C8 C7 1.375(6) . ?
C8 C9 1.496(7) . ?
C11 C12 1.478(7) . ?
C17 C16 1.328(7) . ?
C6 C7 1.356(7) . ?
C27 C26 1.348(7) . ?
C19 C20 1.473(8) . ?
C21 C22 1.460(9) . ?
C31 C32 1.443(8) . ?
C39 C40 1.440(8) . ?
C9 C10 1.361(8) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.314 0.059 520.4 102.8 ?
2 -0.250 -0.110 0.941 520.4 102.8 ?
3 -0.250 -0.127 0.441 520.4 102.8 ?
4 0.250 0.311 0.559 520.4 102.7 ?
5 0.193 0.612 0.819 12.6 0.0 ?
6 0.193 0.888 0.319 12.6 0.0 ?
7 0.307 0.112 0.819 12.6 0.0 ?
8 0.307 0.388 0.319 12.6 0.0 ?
9 0.693 0.612 0.681 12.6 0.0 ?
10 0.693 0.888 0.181 12.6 0.0 ?
11 0.807 0.112 0.681 12.6 0.0 ?
12 0.807 0.388 0.181 12.6 0.0 ?
