data_sn_sb_115_1r_om
_audit_creation_date              2018-04-11
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number      '2014/7'
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C42 H55 Al N5'
_chemical_formula_sum             'C42 H55 Al N5'
_chemical_formula_weight          656.89
_chemical_melting_point           ?
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'

_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.
;
_space_group_crystal_system       'orthorhombic'
_space_group_IT_number            61
_space_group_name_H-M_alt         'P b c a'
_space_group_name_Hall            '-P 2ac 2ab'
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'

_cell_length_a                    15.7533(6)
_cell_length_b                    20.3581(9)
_cell_length_c                    28.1812(12)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      9037.9(7)
_cell_formula_units_Z             8
_cell_measurement_reflns_used     9029
_cell_measurement_temperature     296.15
_cell_measurement_theta_max       21.783
_cell_measurement_theta_min       2.168
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_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_absorpt_special_details    ?
_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_density_meas       ?
_exptl_crystal_density_method     ?
_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
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_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_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_source                    'microfocus sealed X-ray tube'
_diffrn_source_type               'Incoatec I\ms'
_diffrn_standards_number          0
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 4258
_reflns_number_total              8286
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection        ?
_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)'
_refine_diff_density_max          0.698
_refine_diff_density_min          -0.474
_refine_diff_density_rms          0.062
_refine_ls_extinction_coef        .
_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_R_factor_all           0.1481
_refine_ls_R_factor_gt            0.0917
_refine_ls_restrained_S_all       1.055
_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
_refine_special_details           ?
_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)
;
_atom_sites_solution_hydrogens    mixed
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
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 . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_
  _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) . . ?

_smtbx_masks_special_details      ?
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 ?

_olex2_submission_special_instructions 'No special instructions were received'
