data_shelx
_audit_creation_date              2016-09-29
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number            2014/6
_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. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         AlOEtTMTAA
_chemical_formula_moiety          '2(C24 H27 Al N4 O), C4 H10 O'
_chemical_formula_sum             'C52 H64 Al2 N8 O3'
_chemical_formula_weight          903.07
_chemical_melting_point           ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'Al' 'Al' 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 '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'

_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       'monoclinic'
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 1 21/n 1'
_space_group_name_Hall            '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                    13.2027(3)
_cell_length_b                    9.8304(3)
_cell_length_c                    18.8076(5)
_cell_angle_alpha                 90
_cell_angle_beta                  104.0000(10)
_cell_angle_gamma                 90
_cell_volume                      2368.49(11)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     9951
_cell_measurement_temperature     123.0
_cell_measurement_theta_max       74.50
_cell_measurement_theta_min       3.71
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     0.967
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details    'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             yellow
_exptl_crystal_colour_primary     yellow
_exptl_crystal_density_diffrn     1.266
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_method     ?
_exptl_crystal_description        needle
_exptl_crystal_F_000              964
_exptl_crystal_preparation        ?
_exptl_crystal_recrystallization_method
'crystallized by slow diffusion of pentane into diethyl ether'
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.1
_exptl_crystal_size_min           0.1
_exptl_transmission_factor_max    0.908
_exptl_transmission_factor_min    0.890
_diffrn_reflns_av_R_equivalents   0.0475
_diffrn_reflns_av_unetI/netI      0.0152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_number             56485
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full         67.679
_diffrn_reflns_theta_max          74.500
_diffrn_reflns_theta_min          3.705
_diffrn_ambient_temperature       123
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_radiation_type            CuK\a
_diffrn_radiation_wavelength      1.54178
_diffrn_source                    ?
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 4448
_reflns_number_total              4835
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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, Bruker'
_computing_data_collection        'APEX II, Bruker'
_computing_data_reduction         'SAINT, Bruker'
_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     'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max          0.233
_refine_diff_density_min          -0.235
_refine_diff_density_rms          0.045
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.018
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      324
_refine_ls_number_reflns          4835
_refine_ls_number_restraints      9
_refine_ls_R_factor_all           0.0381
_refine_ls_R_factor_gt            0.0333
_refine_ls_restrained_S_all       1.018
_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)+(0.0498P)²+0.8029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0850
_refine_ls_wR_factor_ref          0.0881
_refine_special_details           ?
_olex2_refinement_description
;
1. Others
 Fixed Sof: C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C26(0.5) H26A(0.5)
 H26B(0.5) O2(0.5) C27(0.5) H27A(0.5) H27B(0.5) C28(0.5) H28A(0.5) H28B(0.5)
 H28C(0.5)
 Fixed Uiso: H1A(0.038) H1B(0.038) H1C(0.038) H3(0.025) H5A(0.038) H5B(0.038)
 H5C(0.038) H7(0.031) H8(0.036) H9(0.035) H10(0.029) H12A(0.037) H12B(0.037)
 H12C(0.037) H14(0.023) H16A(0.035) H16B(0.035) H16C(0.035) H18(0.026)
 H19(0.03) H20(0.031) H21(0.028) H23A(0.035) H23B(0.035) H24A(0.093)
 H24B(0.093) H24C(0.093) H25A(0.153) H25B(0.153) H25C(0.153) H26A(0.111)
 H26B(0.111) H27A(0.094) H27B(0.094) H28A(0.142) H28B(0.142) H28C(0.142)
 Fixed X: H1A(0.7335) H1B(0.7067) H1C(0.6463) H3(0.4814) H5A(0.248)
 H5B(0.3049) H5C(0.2846) H7(0.2426) H8(0.1154) H9(0.125) H10(0.2625)
 H12A(0.2756) H12B(0.3215) H12C(0.3454) H14(0.5223) H16A(0.6857) H16B(0.7462)
 H16C(0.7615) H18(0.8322) H19(0.9788) H20(0.968) H21(0.8107) H23A(0.4987)
 H23B(0.5882) H24A(0.4774) H24B(0.3879) H24C(0.4285) H25A(0.0657) H25B(0.0211)
 H25C(0.1215) H26A(-0.0796) H26B(-0.0156) H27A(-0.0304) H27B(-0.0935)
 H28A(0.1026) H28B(-0.0025) H28C(0.0352)
 Fixed Y: H1A(0.9392) H1B(1.0389) H1C(1.0494) H3(1.0177) H5A(0.867)
 H5B(0.9959) H5C(0.9825) H7(0.8048) H8(0.6585) H9(0.4283) H10(0.3413)
 H12A(0.3687) H12B(0.2337) H12C(0.2746) H14(0.2784) H16A(0.3202) H16B(0.2813)
 H16C(0.4254) H18(0.4118) H19(0.5334) H20(0.765) H21(0.8783) H23A(0.7254)
 H23B(0.6481) H24A(0.4612) H24B(0.5396) H24C(0.5916) H25A(0.2377) H25B(0.1277)
 H25C(0.2101) H26A(0.3165) H26B(0.3001) H27A(0.542) H27B(0.5567) H28A(0.6759)
 H28B(0.7574) H28C(0.6952)
 Fixed Z: H1A(0.5976) H1B(0.6555) H1C(0.5729) H3(0.5828) H5A(0.5696)
 H5B(0.5491) H5C(0.6276) H7(0.6932) H8(0.7144) H9(0.6922) H10(0.6495)
 H12A(0.5221) H12B(0.5613) H12C(0.4865) H14(0.5228) H16A(0.5063) H16B(0.5861)
 H16C(0.5546) H18(0.6845) H19(0.7443) H20(0.7625) H21(0.7217) H23A(0.8016)
 H23B(0.8568) H24A(0.8538) H24B(0.7993) H24C(0.88) H25A(0.4242) H25B(0.4688)
 H25C(0.5065) H26A(0.4622) H26B(0.5439) H27A(0.5614) H27B(0.4791) H28A(0.5351)
 H28B(0.5208) H28C(0.4548)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      ?
_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 0.53141(2) 0.61525(3) 0.66446(2) 0.01560(9) Uani 1 1 d . . . . .
 C1 C 0.67846(9) 0.98812(12) 0.61157(7) 0.0252(2) Uani 1 1 d . . . . .
 H1A H 0.7335 0.9392 0.5976 0.038 Uiso 1 1 calc R U . . .
 H1B H 0.7067 1.0389 0.6555 0.038 Uiso 1 1 calc R U . . .
 H1C H 0.6463 1.0494 0.5729 0.038 Uiso 1 1 calc R U . . .
 C2 C 0.59796(9) 0.88881(11) 0.62522(6) 0.0192(2) Uani 1 1 d . . . . .
 C3 C 0.49327(9) 0.93268(11) 0.60490(6) 0.0206(2) Uani 1 1 d . . . . .
 H3 H 0.4814 1.0177 0.5828 0.025 Uiso 1 1 calc R U . . .
 C4 C 0.40546(9) 0.86285(11) 0.61420(6) 0.0191(2) Uani 1 1 d . . . . .
 C5 C 0.30120(9) 0.93351(12) 0.58770(7) 0.0255(2) Uani 1 1 d . . . . .
 H5A H 0.2480 0.8670 0.5696 0.038 Uiso 1 1 calc R U . . .
 H5B H 0.3049 0.9959 0.5491 0.038 Uiso 1 1 calc R U . . .
 H5C H 0.2846 0.9825 0.6276 0.038 Uiso 1 1 calc R U . . .
 C6 C 0.32576(8) 0.66275(11) 0.65372(6) 0.0194(2) Uani 1 1 d . . . . .
 C7 C 0.24560(9) 0.71260(13) 0.68283(7) 0.0254(2) Uani 1 1 d . . . . .
 H7 H 0.2426 0.8048 0.6932 0.031 Uiso 1 1 calc R U . . .
 C8 C 0.17004(10) 0.62465(14) 0.69641(8) 0.0302(3) Uani 1 1 d . . . . .
 H8 H 0.1154 0.6585 0.7144 0.036 Uiso 1 1 calc R U . . .
 C9 C 0.17599(9) 0.48658(14) 0.68318(7) 0.0291(3) Uani 1 1 d . . . . .
 H9 H 0.1250 0.4283 0.6922 0.035 Uiso 1 1 calc R U . . .
 C10 C 0.25766(9) 0.43447(12) 0.65657(6) 0.0239(2) Uani 1 1 d . . . . .
 H10 H 0.2625 0.3413 0.6495 0.029 Uiso 1 1 calc R U . . .
 C11 C 0.33235(8) 0.52177(11) 0.64040(6) 0.0190(2) Uani 1 1 d . . . . .
 C12 C 0.33452(9) 0.30845(12) 0.53190(7) 0.0244(2) Uani 1 1 d . . . . .
 H12A H 0.2756 0.3687 0.5221 0.037 Uiso 1 1 calc R U . . .
 H12B H 0.3215 0.2337 0.5613 0.037 Uiso 1 1 calc R U . . .
 H12C H 0.3454 0.2746 0.4865 0.037 Uiso 1 1 calc R U . . .
 C13 C 0.43044(9) 0.38448(10) 0.57243(6) 0.0186(2) Uani 1 1 d . . . . .
 C14 C 0.52488(9) 0.34907(11) 0.55613(6) 0.0196(2) Uani 1 1 d . . . . .
 H14 H 0.5223 0.2784 0.5228 0.023 Uiso 1 1 calc R U . . .
 C15 C 0.62311(8) 0.40818(11) 0.58439(6) 0.0185(2) Uani 1 1 d . . . . .
 C16 C 0.71226(9) 0.35380(12) 0.55516(6) 0.0233(2) Uani 1 1 d . . . . .
 H16A H 0.6857 0.3202 0.5063 0.035 Uiso 1 1 calc R U . . .
 H16B H 0.7462 0.2813 0.5861 0.035 Uiso 1 1 calc R U . . .
 H16C H 0.7615 0.4254 0.5546 0.035 Uiso 1 1 calc R U . . .
 C17 C 0.73353(8) 0.57291(11) 0.66377(6) 0.0186(2) Uani 1 1 d . . . . .
 C18 C 0.82790(9) 0.50530(12) 0.69082(6) 0.0215(2) Uani 1 1 d . . . . .
 H18 H 0.8322 0.4118 0.6845 0.026 Uiso 1 1 calc R U . . .
 C19 C 0.91550(9) 0.57813(13) 0.72723(6) 0.0248(2) Uani 1 1 d . . . . .
 H19 H 0.9788 0.5334 0.7443 0.030 Uiso 1 1 calc R U . . .
 C20 C 0.90897(9) 0.71715(14) 0.73823(6) 0.0260(2) Uani 1 1 d . . . . .
 H20 H 0.9680 0.7650 0.7625 0.031 Uiso 1 1 calc R U . . .
 C21 C 0.81491(9) 0.78551(12) 0.71322(6) 0.0232(2) Uani 1 1 d . . . . .
 H21 H 0.8107 0.8783 0.7217 0.028 Uiso 1 1 calc R U . . .
 C22 C 0.72680(8) 0.71448(11) 0.67539(6) 0.0190(2) Uani 1 1 d . . . . .
 C23 C 0.52827(10) 0.63628(14) 0.81577(7) 0.0294(3) Uani 1 1 d . . . . .
 H23A H 0.4987 0.7254 0.8016 0.035 Uiso 1 1 calc R U . . .
 H23B H 0.5882 0.6481 0.8568 0.035 Uiso 1 1 calc R U . . .
 C24 C 0.44826(15) 0.5493(3) 0.83934(9) 0.0623(6) Uani 1 1 d . . . . .
 H24A H 0.4774 0.4612 0.8538 0.093 Uiso 1 1 calc R U . . .
 H24B H 0.3879 0.5396 0.7993 0.093 Uiso 1 1 calc R U . . .
 H24C H 0.4285 0.5916 0.8800 0.093 Uiso 1 1 calc R U . . .
 N1 N 0.62318(7) 0.76555(9) 0.65303(5) 0.01790(18) Uani 1 1 d . . . . .
 N2 N 0.41240(7) 0.73797(9) 0.64297(5) 0.01793(18) Uani 1 1 d . . . . .
 N3 N 0.42450(7) 0.48433(9) 0.61945(5) 0.01781(18) Uani 1 1 d . . . . .
 N4 N 0.63621(7) 0.51079(9) 0.63194(5) 0.01741(18) Uani 1 1 d . . . . .
 O1 O 0.56074(6) 0.57920(8) 0.75737(4) 0.02292(17) Uani 1 1 d . . . . .
 C25 C 0.0552(5) 0.2145(7) 0.4715(3) 0.102(2) Uani 0.5 1 d D U P A -1
 H25A H 0.0657 0.2377 0.4242 0.153 Uiso 0.5 1 calc R U P A -1
 H25B H 0.0211 0.1277 0.4688 0.153 Uiso 0.5 1 calc R U P A -1
 H25C H 0.1215 0.2101 0.5065 0.153 Uiso 0.5 1 calc R U P A -1
 C26 C -0.0100(7) 0.3182(11) 0.4943(5) 0.092(2) Uani 0.5 1 d D U P A -1
 H26A H -0.0796 0.3165 0.4622 0.111 Uiso 0.5 1 calc R U P A -1
 H26B H -0.0156 0.3001 0.5439 0.111 Uiso 0.5 1 calc R U P A -1
 O2 O 0.0364(8) 0.4483(10) 0.4910(5) 0.083(2) Uani 0.5 1 d D U P A -1
 C27 C -0.0241(11) 0.5547(15) 0.5115(5) 0.078(3) Uani 0.5 1 d D U P A -1
 H27A H -0.0304 0.5420 0.5614 0.094 Uiso 0.5 1 calc R U P A -1
 H27B H -0.0935 0.5567 0.4791 0.094 Uiso 0.5 1 calc R U P A -1
 C28 C 0.0328(8) 0.6820(12) 0.5050(7) 0.095(3) Uani 0.5 1 d D U P A -1
 H28A H 0.1026 0.6759 0.5351 0.142 Uiso 0.5 1 calc R U P A -1
 H28B H -0.0025 0.7574 0.5208 0.142 Uiso 0.5 1 calc R U P A -1
 H28C H 0.0352 0.6952 0.4548 0.142 Uiso 0.5 1 calc R U P A -1


_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 N1 1.9553(9) . ?
 Al1 N2 1.9443(9) . ?
 Al1 N3 1.9461(9) . ?
 Al1 N4 1.9372(9) . ?
 Al1 O1 1.7325(8) . ?
 C1 H1A 0.9600 . ?
 C1 H1B 0.9600 . ?
 C1 H1C 0.9600 . ?
 C1 C2 1.5101(15) . ?
 C2 C3 1.4096(16) . ?
 C2 N1 1.3298(15) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.3943(16) . ?
 C4 C5 1.5145(15) . ?
 C4 N2 1.3357(15) . ?
 C5 H5A 0.9600 . ?
 C5 H5B 0.9600 . ?
 C5 H5C 0.9600 . ?
 C6 C7 1.3929(16) . ?
 C6 C11 1.4147(16) . ?
 C6 N2 1.4170(14) . ?
 C7 H7 0.9300 . ?
 C7 C8 1.3898(17) . ?
 C8 H8 0.9300 . ?
 C8 C9 1.3855(19) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.3917(17) . ?
 C10 H10 0.9300 . ?
 C10 C11 1.3952(16) . ?
 C11 N3 1.4152(14) . ?
 C12 H12A 0.9600 . ?
 C12 H12B 0.9600 . ?
 C12 H12C 0.9600 . ?
 C12 C13 1.5087(15) . ?
 C13 C14 1.3982(16) . ?
 C13 N3 1.3361(14) . ?
 C14 H14 0.9300 . ?
 C14 C15 1.4031(16) . ?
 C15 C16 1.5120(15) . ?
 C15 N4 1.3313(14) . ?
 C16 H16A 0.9600 . ?
 C16 H16B 0.9600 . ?
 C16 H16C 0.9600 . ?
 C17 C18 1.3951(16) . ?
 C17 C22 1.4149(16) . ?
 C17 N4 1.4177(14) . ?
 C18 H18 0.9300 . ?
 C18 C19 1.3914(17) . ?
 C19 H19 0.9300 . ?
 C19 C20 1.3880(19) . ?
 C20 H20 0.9300 . ?
 C20 C21 1.3901(18) . ?
 C21 H21 0.9300 . ?
 C21 C22 1.3953(16) . ?
 C22 N1 1.4220(14) . ?
 C23 H23A 0.9700 . ?
 C23 H23B 0.9700 . ?
 C23 C24 1.507(2) . ?
 C23 O1 1.3902(14) . ?
 C24 H24A 0.9600 . ?
 C24 H24B 0.9600 . ?
 C24 H24C 0.9600 . ?
 C25 H25A 0.9600 . ?
 C25 H25B 0.9600 . ?
 C25 H25C 0.9600 . ?
 C25 C26 1.464(11) . ?
 C26 H26A 0.9700 . ?
 C26 H26B 0.9700 . ?
 C26 O2 1.426(9) . ?
 O2 C27 1.425(6) . ?
 C27 H27A 0.9700 . ?
 C27 H27B 0.9700 . ?
 C27 C28 1.480(12) . ?
 C28 H28A 0.9600 . ?
 C28 H28B 0.9600 . ?
 C28 H28C 0.9600 . ?

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
 N2 Al1 N1 89.96(4) . . ?
 N2 Al1 N3 81.68(4) . . ?
 N3 Al1 N1 148.80(4) . . ?
 N4 Al1 N1 81.77(4) . . ?
 N4 Al1 N2 150.03(4) . . ?
 N4 Al1 N3 90.59(4) . . ?
 O1 Al1 N1 105.80(4) . . ?
 O1 Al1 N2 107.99(4) . . ?
 O1 Al1 N3 105.37(4) . . ?
 O1 Al1 N4 101.98(4) . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 C2 C1 H1A 109.5 . . ?
 C2 C1 H1B 109.5 . . ?
 C2 C1 H1C 109.5 . . ?
 C3 C2 C1 116.13(10) . . ?
 N1 C2 C1 122.43(10) . . ?
 N1 C2 C3 121.41(10) . . ?
 C2 C3 H3 116.4 . . ?
 C4 C3 C2 127.30(10) . . ?
 C4 C3 H3 116.4 . . ?
 C3 C4 C5 116.74(10) . . ?
 N2 C4 C3 121.71(10) . . ?
 N2 C4 C5 121.51(10) . . ?
 C4 C5 H5A 109.5 . . ?
 C4 C5 H5B 109.5 . . ?
 C4 C5 H5C 109.5 . . ?
 H5A C5 H5B 109.5 . . ?
 H5A C5 H5C 109.5 . . ?
 H5B C5 H5C 109.5 . . ?
 C7 C6 C11 119.96(10) . . ?
 C7 C6 N2 126.07(10) . . ?
 C11 C6 N2 113.55(9) . . ?
 C6 C7 H7 120.0 . . ?
 C8 C7 C6 120.05(11) . . ?
 C8 C7 H7 120.0 . . ?
 C7 C8 H8 119.9 . . ?
 C9 C8 C7 120.13(11) . . ?
 C9 C8 H8 119.9 . . ?
 C8 C9 H9 119.7 . . ?
 C8 C9 C10 120.51(11) . . ?
 C10 C9 H9 119.7 . . ?
 C9 C10 H10 119.9 . . ?
 C9 C10 C11 120.13(11) . . ?
 C11 C10 H10 119.9 . . ?
 C6 C11 N3 113.45(9) . . ?
 C10 C11 C6 119.14(10) . . ?
 C10 C11 N3 126.96(10) . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C13 C12 H12A 109.5 . . ?
 C13 C12 H12B 109.5 . . ?
 C13 C12 H12C 109.5 . . ?
 C14 C13 C12 116.73(10) . . ?
 N3 C13 C12 121.46(10) . . ?
 N3 C13 C14 121.75(10) . . ?
 C13 C14 H14 116.4 . . ?
 C13 C14 C15 127.26(10) . . ?
 C15 C14 H14 116.4 . . ?
 C14 C15 C16 116.45(10) . . ?
 N4 C15 C14 121.75(10) . . ?
 N4 C15 C16 121.74(10) . . ?
 C15 C16 H16A 109.5 . . ?
 C15 C16 H16B 109.5 . . ?
 C15 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C18 C17 C22 119.75(10) . . ?
 C18 C17 N4 125.94(10) . . ?
 C22 C17 N4 113.86(9) . . ?
 C17 C18 H18 120.1 . . ?
 C19 C18 C17 119.80(11) . . ?
 C19 C18 H18 120.1 . . ?
 C18 C19 H19 119.8 . . ?
 C20 C19 C18 120.39(11) . . ?
 C20 C19 H19 119.8 . . ?
 C19 C20 H20 119.7 . . ?
 C19 C20 C21 120.54(11) . . ?
 C21 C20 H20 119.7 . . ?
 C20 C21 H21 120.1 . . ?
 C20 C21 C22 119.81(11) . . ?
 C22 C21 H21 120.1 . . ?
 C17 C22 N1 113.17(9) . . ?
 C21 C22 C17 119.68(10) . . ?
 C21 C22 N1 126.72(10) . . ?
 H23A C23 H23B 107.9 . . ?
 C24 C23 H23A 109.2 . . ?
 C24 C23 H23B 109.2 . . ?
 O1 C23 H23A 109.2 . . ?
 O1 C23 H23B 109.2 . . ?
 O1 C23 C24 112.06(12) . . ?
 C23 C24 H24A 109.5 . . ?
 C23 C24 H24B 109.5 . . ?
 C23 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C2 N1 Al1 128.97(8) . . ?
 C2 N1 C22 124.71(9) . . ?
 C22 N1 Al1 106.15(7) . . ?
 C4 N2 Al1 128.85(8) . . ?
 C4 N2 C6 123.97(9) . . ?
 C6 N2 Al1 106.63(7) . . ?
 C11 N3 Al1 106.78(7) . . ?
 C13 N3 Al1 128.41(8) . . ?
 C13 N3 C11 124.57(9) . . ?
 C15 N4 Al1 128.84(8) . . ?
 C15 N4 C17 124.55(9) . . ?
 C17 N4 Al1 106.38(7) . . ?
 C23 O1 Al1 132.68(8) . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C26 C25 H25A 109.5 . . ?
 C26 C25 H25B 109.5 . . ?
 C26 C25 H25C 109.5 . . ?
 C25 C26 H26A 109.9 . . ?
 C25 C26 H26B 109.9 . . ?
 H26A C26 H26B 108.3 . . ?
 O2 C26 C25 108.8(8) . . ?
 O2 C26 H26A 109.9 . . ?
 O2 C26 H26B 109.9 . . ?
 C27 O2 C26 111.8(8) . . ?
 O2 C27 H27A 110.6 . . ?
 O2 C27 H27B 110.6 . . ?
 O2 C27 C28 105.6(7) . . ?
 H27A C27 H27B 108.8 . . ?
 C28 C27 H27A 110.6 . . ?
 C28 C27 H27B 110.6 . . ?
 C27 C28 H28A 109.5 . . ?
 C27 C28 H28B 109.5 . . ?
 C27 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 C1 C2 C3 C4 -177.43(11) . . . . ?
 C1 C2 N1 Al1 -172.23(8) . . . . ?
 C1 C2 N1 C22 2.33(16) . . . . ?
 C2 C3 C4 C5 179.72(10) . . . . ?
 C2 C3 C4 N2 -2.32(18) . . . . ?
 C3 C2 N1 Al1 6.03(15) . . . . ?
 C3 C2 N1 C22 -179.41(10) . . . . ?
 C3 C4 N2 Al1 -9.80(15) . . . . ?
 C3 C4 N2 C6 179.88(10) . . . . ?
 C5 C4 N2 Al1 168.06(8) . . . . ?
 C5 C4 N2 C6 -2.26(16) . . . . ?
 C6 C7 C8 C9 2.0(2) . . . . ?
 C6 C11 N3 Al1 28.68(11) . . . . ?
 C6 C11 N3 C13 -146.11(10) . . . . ?
 C7 C6 C11 C10 0.20(16) . . . . ?
 C7 C6 C11 N3 -172.64(10) . . . . ?
 C7 C6 N2 Al1 143.27(10) . . . . ?
 C7 C6 N2 C4 -44.58(17) . . . . ?
 C7 C8 C9 C10 0.3(2) . . . . ?
 C8 C9 C10 C11 -2.36(19) . . . . ?
 C9 C10 C11 C6 2.08(17) . . . . ?
 C9 C10 C11 N3 173.86(11) . . . . ?
 C10 C11 N3 Al1 -143.49(10) . . . . ?
 C10 C11 N3 C13 41.73(17) . . . . ?
 C11 C6 C7 C8 -2.23(18) . . . . ?
 C11 C6 N2 Al1 -29.23(11) . . . . ?
 C11 C6 N2 C4 142.92(10) . . . . ?
 C12 C13 C14 C15 177.48(10) . . . . ?
 C12 C13 N3 Al1 -168.48(8) . . . . ?
 C12 C13 N3 C11 5.14(16) . . . . ?
 C13 C14 C15 C16 -177.70(10) . . . . ?
 C13 C14 C15 N4 -0.60(18) . . . . ?
 C14 C13 N3 Al1 8.86(15) . . . . ?
 C14 C13 N3 C11 -177.51(10) . . . . ?
 C14 C15 N4 Al1 -7.79(15) . . . . ?
 C14 C15 N4 C17 178.51(10) . . . . ?
 C16 C15 N4 Al1 169.15(8) . . . . ?
 C16 C15 N4 C17 -4.55(16) . . . . ?
 C17 C18 C19 C20 1.44(16) . . . . ?
 C17 C22 N1 Al1 29.05(10) . . . . ?
 C17 C22 N1 C2 -146.55(10) . . . . ?
 C18 C17 C22 C21 0.60(15) . . . . ?
 C18 C17 C22 N1 -172.44(9) . . . . ?
 C18 C17 N4 Al1 142.35(9) . . . . ?
 C18 C17 N4 C15 -42.76(16) . . . . ?
 C18 C19 C20 C21 0.15(17) . . . . ?
 C19 C20 C21 C22 -1.36(17) . . . . ?
 C20 C21 C22 C17 0.98(16) . . . . ?
 C20 C21 C22 N1 172.99(10) . . . . ?
 C21 C22 N1 Al1 -143.40(10) . . . . ?
 C21 C22 N1 C2 41.00(16) . . . . ?
 C22 C17 C18 C19 -1.80(15) . . . . ?
 C22 C17 N4 Al1 -29.92(10) . . . . ?
 C22 C17 N4 C15 144.97(10) . . . . ?
 C24 C23 O1 Al1 103.30(15) . . . . ?
 N1 Al1 O1 C23 83.10(11) . . . . ?
 N1 C2 C3 C4 4.21(18) . . . . ?
 N2 Al1 O1 C23 -12.13(12) . . . . ?
 N2 C6 C7 C8 -174.29(11) . . . . ?
 N2 C6 C11 C10 173.20(10) . . . . ?
 N2 C6 C11 N3 0.36(13) . . . . ?
 N3 Al1 O1 C23 -98.20(11) . . . . ?
 N3 C13 C14 C15 0.01(18) . . . . ?
 N4 Al1 O1 C23 167.82(10) . . . . ?
 N4 C17 C18 C19 -173.65(10) . . . . ?
 N4 C17 C22 C21 173.39(9) . . . . ?
 N4 C17 C22 N1 0.35(13) . . . . ?
 C25 C26 O2 C27 179.1(4) . . . . ?
 C26 O2 C27 C28 -179.7(11) . . . . ?

_olex2_submission_original_sample_id 16003_final
_olex2_submission_special_instructions 'No special instructions were received'
