# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 2386638'
loop_
_audit_author_name
_audit_author_address
'Bin Li'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-09-25 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_audit_creation_date             2024-09-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H61 Al N4 Se, C7 H8'
_chemical_formula_sum            'C47 H69 Al N4 Se'
_chemical_formula_weight         796.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C188 H280 Al4 N16 Se4 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2130 0.2455 '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'
Se Se -0.7943 1.1372 '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                   11.5944(2)
_cell_length_b                   22.4932(4)
_cell_length_c                   17.7244(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.056(2)
_cell_angle_gamma                90
_cell_volume                     4369.13(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10184
_cell_measurement_temperature    122.97(10)
_cell_measurement_theta_max      73.5150
_cell_measurement_theta_min      3.9870
_shelx_estimated_absorpt_T_max   0.753
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_preparation       '?0.186, mid= 0.194, max= 0.224'
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.186
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14877
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.609
_diffrn_reflns_theta_min         3.931
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -24.00   1.00    5.00    --  -44.65 -57.00  90.00   88
  2  ω     23.00 112.00   1.00    5.00    --   44.65  37.00  30.00   89
  3  ω     43.00 129.00   1.00   20.00    --  104.50 -45.00-180.00   86
  4  ω     80.00 174.00   1.00   20.00    --  104.50  30.00   0.00   94
  5  ω     47.00 118.00   1.00   20.00    --  104.50-125.00 150.00   71
  6  ω     34.00 114.00   1.00   20.00    --  104.50 -45.00 -30.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0551229000
_diffrn_orient_matrix_UB_12      0.0098804000
_diffrn_orient_matrix_UB_13      0.0907300000
_diffrn_orient_matrix_UB_21      0.1226611000
_diffrn_orient_matrix_UB_22      0.0176287000
_diffrn_orient_matrix_UB_23      -0.0100154000
_diffrn_orient_matrix_UB_31      -0.0411793000
_diffrn_orient_matrix_UB_32      0.0654342000
_diffrn_orient_matrix_UB_33      -0.0108144000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7674
_reflns_number_total             8407
_reflns_odcompleteness_completeness 98.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         8407
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0493P)²+2.7671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0934
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C43B) \\sim Ueq, Uanis(C47B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Others
 Sof(C41B)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C44B)=Sof(H44B)=Sof(C45B)=
 Sof(H45B)=Sof(C46B)=Sof(H46B)=Sof(C47B)=Sof(H47B)=Sof(C42B)=Sof(C43B)=
 Sof(H43B)=1-FVAR(1)
 Sof(C43A)=Sof(H43A)=Sof(C42A)=Sof(C47A)=Sof(H47A)=Sof(C46A)=Sof(H46A)=
 Sof(C45A)=Sof(H45A)=Sof(C44A)=Sof(H44A)=Sof(C41A)=Sof(H41A)=Sof(H41B)=
 Sof(H41C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C38(H38), C26(H26), C9(H9), C35(H35), C23(H23), C6(H6)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C19(H19), C31(H31), C33(H33), C20(H20), C21(H21), C32(H32),
 C43A(H43A), C47A(H47A), C46A(H46A), C45A(H45A), C44A(H44A), C44B(H44B),
 C45B(H45B), C46B(H46B), C47B(H47B), C43B(H43B)
4.c Fitted hexagon refined as free rotating group:
 C43A(C42A,C47A,C46A,C45A,C44A), C44B(C45B,C46B,C47B,C42B,C43B)
4.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C37(H37A,H37B,H37C), C12(H12A,H12B,H12C), C10(H10A,H10B,
 H10C), C11(H11A,H11B,H11C), C39(H39A,H39B,H39C), C28(H28A,H28B,H28C), C27(H27A,
 H27B,H27C), C8(H8A,H8B,H8C), C24(H24A,H24B,H24C), C36(H36A,H36B,H36C), C7(H7A,
 H7B,H7C), C5(H5A,H5B,H5C), C40(H40A,H40B,H40C), C25(H25A,H25B,H25C), C2(H2A,
 H2B,H2C), C41A(H41A,H41B,H41C), C41B(H41D,H41E,H41F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Se1 Se 0.25628(2) 0.23271(2) 0.44121(2) 0.02064(7) Uani 1 1 d . . . . .
Al1 Al 0.35636(4) 0.23147(2) 0.57267(3) 0.01449(11) Uani 1 1 d . . . . .
N1 N 0.53266(12) 0.24062(6) 0.60677(8) 0.0160(3) Uani 1 1 d . . . . .
N2 N 0.33039(12) 0.30070(6) 0.63017(8) 0.0159(3) Uani 1 1 d . . . . .
N4 N 0.33911(13) 0.14960(6) 0.71410(8) 0.0200(3) Uani 1 1 d . . . . .
N3 N 0.23095(13) 0.11332(6) 0.60049(9) 0.0209(3) Uani 1 1 d . . . . .
C15 C 0.59517(15) 0.26942(7) 0.67345(10) 0.0172(3) Uani 1 1 d . . . . .
C17 C 0.60118(14) 0.21649(7) 0.55806(10) 0.0182(3) Uani 1 1 d . . . . .
C14 C 0.53871(15) 0.30299(7) 0.71858(10) 0.0186(3) Uani 1 1 d . . . . .
H14 H 0.588798 0.314227 0.770635 0.022 Uiso 1 1 calc R U . . .
C29 C 0.22046(15) 0.33643(7) 0.59945(10) 0.0182(3) Uani 1 1 d . . . . .
C30 C 0.11107(15) 0.31802(8) 0.60944(10) 0.0213(3) Uani 1 1 d . . . . .
C1 C 0.31539(14) 0.15630(7) 0.63456(10) 0.0179(3) Uani 1 1 d . . . . .
C18 C 0.65286(15) 0.15941(8) 0.57418(11) 0.0224(3) Uani 1 1 d . . . . .
C34 C 0.22585(16) 0.39019(8) 0.55967(10) 0.0230(4) Uani 1 1 d . . . . .
C38 C 0.34080(17) 0.41273(8) 0.54593(11) 0.0250(4) Uani 1 1 d . . . . .
H38 H 0.407991 0.383804 0.570773 0.030 Uiso 1 1 calc R U . . .
C26 C 0.56059(16) 0.31297(8) 0.47642(10) 0.0221(3) Uani 1 1 d . . . . .
H26 H 0.490633 0.315776 0.497526 0.027 Uiso 1 1 calc R U . . .
C16 C 0.73258(16) 0.26757(8) 0.70582(11) 0.0237(4) Uani 1 1 d . . . . .
H16A H 0.762363 0.234756 0.680820 0.036 Uiso 1 1 calc R U . . .
H16B H 0.759059 0.261546 0.763734 0.036 Uiso 1 1 calc R U . . .
H16C H 0.765638 0.305207 0.693966 0.036 Uiso 1 1 calc R U . . .
C9 C 0.43940(15) 0.18085(7) 0.77525(10) 0.0209(3) Uani 1 1 d . . . . .
H9 H 0.476423 0.208692 0.745597 0.025 Uiso 1 1 calc R U . . .
C13 C 0.41763(15) 0.32157(7) 0.69542(9) 0.0176(3) Uani 1 1 d . . . . .
C19 C 0.71972(17) 0.13786(8) 0.52697(12) 0.0280(4) Uani 1 1 d . . . . .
H19 H 0.754062 0.099130 0.536654 0.034 Uiso 1 1 calc R U . . .
C35 C 0.10117(16) 0.26288(8) 0.65584(12) 0.0251(4) Uani 1 1 d . . . . .
H35 H 0.181067 0.241467 0.670778 0.030 Uiso 1 1 calc R U . . .
C37 C 0.07617(19) 0.27955(10) 0.73274(13) 0.0347(4) Uani 1 1 d . . . . .
H37A H 0.143014 0.304307 0.766048 0.052 Uiso 1 1 calc R U . . .
H37B H 0.070145 0.243313 0.761928 0.052 Uiso 1 1 calc R U . . .
H37C H -0.000650 0.301707 0.719520 0.052 Uiso 1 1 calc R U . . .
C31 C 0.00705(17) 0.35322(9) 0.57819(12) 0.0303(4) Uani 1 1 d . . . . .
H31 H -0.067734 0.340713 0.584185 0.036 Uiso 1 1 calc R U . . .
C23 C 0.63786(18) 0.12058(8) 0.64014(12) 0.0292(4) Uani 1 1 d . . . . .
H23 H 0.598248 0.145108 0.671864 0.035 Uiso 1 1 calc R U . . .
C4 C 0.26740(17) 0.10473(8) 0.72997(11) 0.0274(4) Uani 1 1 d . . . . .
C6 C 0.19426(17) 0.09622(8) 0.51487(11) 0.0250(4) Uani 1 1 d . . . . .
H6 H 0.242883 0.121582 0.489992 0.030 Uiso 1 1 calc R U . . .
C33 C 0.11928(19) 0.42384(9) 0.53022(12) 0.0309(4) Uani 1 1 d . . . . .
H33 H 0.121677 0.460208 0.503510 0.037 Uiso 1 1 calc R U . . .
C22 C 0.61553(15) 0.25114(8) 0.49569(10) 0.0206(3) Uani 1 1 d . . . . .
C12 C 0.38621(17) 0.36741(8) 0.74756(11) 0.0258(4) Uani 1 1 d . . . . .
H12A H 0.387447 0.407071 0.724944 0.039 Uiso 1 1 calc R U . . .
H12B H 0.446109 0.365699 0.801348 0.039 Uiso 1 1 calc R U . . .
H12C H 0.304631 0.359285 0.750300 0.039 Uiso 1 1 calc R U . . .
C10 C 0.54036(17) 0.13800(9) 0.82005(11) 0.0292(4) Uani 1 1 d . . . . .
H10A H 0.513328 0.114578 0.857800 0.044 Uiso 1 1 calc R U . . .
H10B H 0.613625 0.160583 0.849253 0.044 Uiso 1 1 calc R U . . .
H10C H 0.559034 0.111296 0.781910 0.044 Uiso 1 1 calc R U . . .
C3 C 0.19922(17) 0.08233(8) 0.65866(11) 0.0281(4) Uani 1 1 d . . . . .
C11 C 0.39786(18) 0.21890(9) 0.83239(11) 0.0301(4) Uani 1 1 d . . . . .
H11A H 0.329282 0.243933 0.801937 0.045 Uiso 1 1 calc R U . . .
H11B H 0.465487 0.244162 0.863584 0.045 Uiso 1 1 calc R U . . .
H11C H 0.372014 0.193136 0.868497 0.045 Uiso 1 1 calc R U . . .
C20 C 0.73659(17) 0.17173(9) 0.46685(12) 0.0299(4) Uani 1 1 d . . . . .
H20 H 0.783388 0.156746 0.435926 0.036 Uiso 1 1 calc R U . . .
C39 C 0.32206(18) 0.41561(9) 0.45647(12) 0.0305(4) Uani 1 1 d . . . . .
H39A H 0.301597 0.375946 0.433044 0.046 Uiso 1 1 calc R U . . .
H39B H 0.397222 0.429566 0.448362 0.046 Uiso 1 1 calc R U . . .
H39C H 0.255351 0.443170 0.430698 0.046 Uiso 1 1 calc R U . . .
C28 C 0.51110(19) 0.32436(9) 0.38656(11) 0.0319(4) Uani 1 1 d . . . . .
H28A H 0.578588 0.323802 0.364706 0.048 Uiso 1 1 calc R U . . .
H28B H 0.470915 0.363262 0.376529 0.048 Uiso 1 1 calc R U . . .
H28C H 0.452065 0.293313 0.360821 0.048 Uiso 1 1 calc R U . . .
C21 C 0.68486(17) 0.22792(8) 0.45162(11) 0.0266(4) Uani 1 1 d . . . . .
H21 H 0.697041 0.251148 0.410096 0.032 Uiso 1 1 calc R U . . .
C27 C 0.65315(19) 0.36068(9) 0.51779(13) 0.0351(4) Uani 1 1 d . . . . .
H27A H 0.680501 0.354118 0.575606 0.053 Uiso 1 1 calc R U . . .
H27B H 0.615055 0.399977 0.505702 0.053 Uiso 1 1 calc R U . . .
H27C H 0.723344 0.358602 0.498627 0.053 Uiso 1 1 calc R U . . .
C8 C 0.2282(2) 0.03169(8) 0.50501(13) 0.0351(4) Uani 1 1 d . . . . .
H8A H 0.309194 0.023089 0.543061 0.053 Uiso 1 1 calc R U . . .
H8B H 0.229221 0.025531 0.450499 0.053 Uiso 1 1 calc R U . . .
H8C H 0.167966 0.005083 0.515163 0.053 Uiso 1 1 calc R U . . .
C32 C 0.01056(19) 0.40568(10) 0.53888(13) 0.0350(5) Uani 1 1 d . . . . .
H32 H -0.061020 0.429084 0.517970 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5531(2) 0.06850(9) 0.60432(16) 0.0433(5) Uani 1 1 d . . . . .
H24A H 0.476005 0.083650 0.567483 0.065 Uiso 1 1 calc R U . . .
H24B H 0.537063 0.045979 0.647169 0.065 Uiso 1 1 calc R U . . .
H24C H 0.591888 0.042462 0.575312 0.065 Uiso 1 1 calc R U . . .
C36 C 0.0022(2) 0.22079(10) 0.60585(16) 0.0412(5) Uani 1 1 d . . . . .
H36A H -0.078021 0.239366 0.595211 0.062 Uiso 1 1 calc R U . . .
H36B H 0.005124 0.183534 0.635085 0.062 Uiso 1 1 calc R U . . .
H36C H 0.015954 0.212474 0.555188 0.062 Uiso 1 1 calc R U . . .
C7 C 0.06079(19) 0.10883(9) 0.47007(12) 0.0352(5) Uani 1 1 d . . . . .
H7A H 0.010127 0.090964 0.498772 0.053 Uiso 1 1 calc R U . . .
H7B H 0.038726 0.091762 0.416344 0.053 Uiso 1 1 calc R U . . .
H7C H 0.047321 0.151890 0.466153 0.053 Uiso 1 1 calc R U . . .
C5 C 0.2678(2) 0.08585(11) 0.81115(13) 0.0417(5) Uani 1 1 d . . . . .
H5A H 0.346319 0.067252 0.839988 0.063 Uiso 1 1 calc R U . . .
H5B H 0.201848 0.057249 0.805687 0.063 Uiso 1 1 calc R U . . .
H5C H 0.255664 0.120703 0.840858 0.063 Uiso 1 1 calc R U . . .
C40 C 0.3804(2) 0.47390(9) 0.58419(15) 0.0435(5) Uani 1 1 d . . . . .
H40A H 0.317640 0.503426 0.558695 0.065 Uiso 1 1 calc R U . . .
H40B H 0.457655 0.485420 0.576961 0.065 Uiso 1 1 calc R U . . .
H40C H 0.391242 0.471868 0.641328 0.065 Uiso 1 1 calc R U . . .
C25 C 0.7607(2) 0.09851(11) 0.69720(14) 0.0430(5) Uani 1 1 d . . . . .
H25A H 0.797409 0.070801 0.668929 0.065 Uiso 1 1 calc R U . . .
H25B H 0.747619 0.078197 0.742654 0.065 Uiso 1 1 calc R U . . .
H25C H 0.815405 0.132451 0.716447 0.065 Uiso 1 1 calc R U . . .
C43A C 0.8832(2) 0.46275(13) 0.70300(16) 0.0383(13) Uani 0.670(5) 1 d G . P A 1
H43A H 0.904267 0.482690 0.662081 0.046 Uiso 0.670(5) 1 calc R U P A 1
C42A C 0.97389(18) 0.43753(13) 0.76689(18) 0.0311(10) Uani 0.670(5) 1 d G . P A
1
C47A C 0.9431(2) 0.40835(12) 0.82676(14) 0.0407(10) Uani 0.670(5) 1 d G . P A 1
H47A H 1.005043 0.391117 0.870423 0.049 Uiso 0.670(5) 1 calc R U P A 1
C46A C 0.8216(3) 0.40438(13) 0.82273(15) 0.047(2) Uani 0.670(5) 1 d G . P A 1
H46A H 0.800495 0.384440 0.863649 0.056 Uiso 0.670(5) 1 calc R U P A 1
C45A C 0.7309(2) 0.42960(12) 0.75884(18) 0.0438(10) Uani 0.670(5) 1 d G . P A 1
H45A H 0.647832 0.426888 0.756091 0.053 Uiso 0.670(5) 1 calc R U P A 1
C44A C 0.7617(2) 0.45878(11) 0.69897(14) 0.0402(9) Uani 0.670(5) 1 d G . P A 1
H44A H 0.699716 0.476013 0.655306 0.048 Uiso 0.670(5) 1 calc R U P A 1
C2 C 0.1047(2) 0.03424(11) 0.64436(14) 0.0472(6) Uani 1 1 d . . . . .
H2A H 0.033760 0.044820 0.598321 0.071 Uiso 1 1 calc R U . . .
H2B H 0.079414 0.029873 0.691712 0.071 Uiso 1 1 calc R U . . .
H2C H 0.139143 -0.003376 0.633701 0.071 Uiso 1 1 calc R U . . .
C41A C 1.1055(4) 0.44496(17) 0.7714(3) 0.0518(11) Uani 0.670(5) 1 d . . P A 1
H41A H 1.114585 0.433544 0.720248 0.078 Uiso 0.670(5) 1 calc R U P A 1
H41B H 1.157546 0.419570 0.813876 0.078 Uiso 0.670(5) 1 calc R U P A 1
H41C H 1.129868 0.486587 0.782940 0.078 Uiso 0.670(5) 1 calc R U P A 1
C41B C 0.6692(11) 0.4524(5) 0.7061(8) 0.082(3) Uani 0.330(5) 1 d . . P A 2
H41D H 0.624818 0.416210 0.682680 0.123 Uiso 0.330(5) 1 calc R U P A 2
H41E H 0.663198 0.481449 0.663772 0.123 Uiso 0.330(5) 1 calc R U P A 2
H41F H 0.633516 0.469252 0.744473 0.123 Uiso 0.330(5) 1 calc R U P A 2
C44B C 1.0024(6) 0.4502(3) 0.7550(4) 0.059(4) Uani 0.330(5) 1 d G . P A 2
H44B H 1.062436 0.464742 0.733873 0.071 Uiso 0.330(5) 1 calc R U P A 2
C45B C 1.0375(5) 0.4194(3) 0.8269(4) 0.060(3) Uani 0.330(5) 1 d G . P A 2
H45B H 1.121613 0.412794 0.854884 0.071 Uiso 0.330(5) 1 calc R U P A 2
C46B C 0.9497(7) 0.3982(3) 0.8579(3) 0.054(3) Uani 0.330(5) 1 d G . P A 2
H46B H 0.973684 0.377061 0.907001 0.065 Uiso 0.330(5) 1 calc R U P A 2
C47B C 0.8266(6) 0.4078(4) 0.8169(4) 0.062(5) Uani 0.330(5) 1 d G U P A 2
H47B H 0.766578 0.393276 0.838106 0.074 Uiso 0.330(5) 1 calc R U P A 2
C42B C 0.7915(5) 0.4386(3) 0.7451(4) 0.065(3) Uani 0.330(5) 1 d G . P A 2
C43B C 0.8794(7) 0.4599(3) 0.7141(4) 0.044(3) Uani 0.330(5) 1 d G U P A 2
H43B H 0.855326 0.480958 0.664977 0.053 Uiso 0.330(5) 1 calc R U P A 2


_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
Se1 Al1 2.2384(5) . ?
Al1 N1 1.9440(14) . ?
Al1 N2 1.9377(14) . ?
Al1 C1 2.1513(17) . ?
N1 C15 1.335(2) . ?
N1 C17 1.456(2) . ?
N2 C29 1.454(2) . ?
N2 C13 1.348(2) . ?
N4 C1 1.354(2) . ?
N4 C9 1.483(2) . ?
N4 C4 1.394(2) . ?
N3 C1 1.368(2) . ?
N3 C6 1.487(2) . ?
N3 C3 1.390(2) . ?
C15 C14 1.407(2) . ?
C15 C16 1.507(2) . ?
C17 C18 1.406(2) . ?
C17 C22 1.406(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.392(2) . ?
C29 C30 1.399(2) . ?
C29 C34 1.411(2) . ?
C30 C35 1.513(2) . ?
C30 C31 1.397(2) . ?
C18 C19 1.400(3) . ?
C18 C23 1.514(3) . ?
C34 C38 1.518(3) . ?
C34 C33 1.397(3) . ?
C38 H38 1.0000 . ?
C38 C39 1.530(3) . ?
C38 C40 1.536(3) . ?
C26 H26 1.0000 . ?
C26 C22 1.521(2) . ?
C26 C28 1.528(2) . ?
C26 C27 1.526(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.524(2) . ?
C9 C11 1.519(3) . ?
C13 C12 1.506(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(3) . ?
C35 H35 1.0000 . ?
C35 C37 1.530(3) . ?
C35 C36 1.528(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.378(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.528(3) . ?
C23 C25 1.535(3) . ?
C4 C3 1.350(3) . ?
C4 C5 1.499(3) . ?
C6 H6 1.0000 . ?
C6 C8 1.529(3) . ?
C6 C7 1.518(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.381(3) . ?
C22 C21 1.392(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C3 C2 1.502(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.387(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C21 H21 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C32 H32 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C43A H43A 0.9500 . ?
C43A C42A 1.3900 . ?
C43A C44A 1.3900 . ?
C42A C47A 1.3900 . ?
C42A C41A 1.512(4) . ?
C47A H47A 0.9500 . ?
C47A C46A 1.3900 . ?
C46A H46A 0.9500 . ?
C46A C45A 1.3900 . ?
C45A H45A 0.9500 . ?
C45A C44A 1.3900 . ?
C44A H44A 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C41B C42B 1.394(14) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.3900 . ?
C44B C43B 1.3900 . ?
C45B H45B 0.9500 . ?
C45B C46B 1.3900 . ?
C46B H46B 0.9500 . ?
C46B C47B 1.3900 . ?
C47B H47B 0.9500 . ?
C47B C42B 1.3900 . ?
C42B C43B 1.3900 . ?
C43B H43B 0.9500 . ?

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 Se1 117.23(5) . . ?
N1 Al1 C1 108.02(6) . . ?
N2 Al1 Se1 114.88(4) . . ?
N2 Al1 N1 94.56(6) . . ?
N2 Al1 C1 105.38(6) . . ?
C1 Al1 Se1 114.51(5) . . ?
C15 N1 Al1 122.58(11) . . ?
C15 N1 C17 117.54(13) . . ?
C17 N1 Al1 119.87(10) . . ?
C29 N2 Al1 121.00(10) . . ?
C13 N2 Al1 121.95(11) . . ?
C13 N2 C29 116.69(13) . . ?
C1 N4 C9 123.56(14) . . ?
C1 N4 C4 111.05(14) . . ?
C4 N4 C9 124.96(14) . . ?
C1 N3 C6 123.95(14) . . ?
C1 N3 C3 110.58(14) . . ?
C3 N3 C6 124.79(14) . . ?
N1 C15 C14 123.01(15) . . ?
N1 C15 C16 121.63(15) . . ?
C14 C15 C16 115.36(15) . . ?
C18 C17 N1 119.92(15) . . ?
C18 C17 C22 120.93(15) . . ?
C22 C17 N1 119.16(14) . . ?
C15 C14 H14 116.4 . . ?
C13 C14 C15 127.23(15) . . ?
C13 C14 H14 116.4 . . ?
C30 C29 N2 120.60(14) . . ?
C30 C29 C34 120.44(15) . . ?
C34 C29 N2 118.97(15) . . ?
C29 C30 C35 122.96(15) . . ?
C31 C30 C29 118.87(16) . . ?
C31 C30 C35 118.11(16) . . ?
N4 C1 Al1 127.95(11) . . ?
N4 C1 N3 104.70(14) . . ?
N3 C1 Al1 125.14(12) . . ?
C17 C18 C23 122.33(15) . . ?
C19 C18 C17 118.49(17) . . ?
C19 C18 C23 119.18(16) . . ?
C29 C34 C38 123.41(15) . . ?
C33 C34 C29 118.23(17) . . ?
C33 C34 C38 118.35(16) . . ?
C34 C38 H38 108.1 . . ?
C34 C38 C39 110.20(15) . . ?
C34 C38 C40 112.33(16) . . ?
C39 C38 H38 108.1 . . ?
C39 C38 C40 109.90(16) . . ?
C40 C38 H38 108.1 . . ?
C22 C26 H26 107.8 . . ?
C22 C26 C28 111.99(15) . . ?
C22 C26 C27 110.97(15) . . ?
C28 C26 H26 107.8 . . ?
C27 C26 H26 107.8 . . ?
C27 C26 C28 110.42(16) . . ?
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 . . ?
N4 C9 H9 106.3 . . ?
N4 C9 C10 111.52(14) . . ?
N4 C9 C11 114.25(15) . . ?
C10 C9 H9 106.3 . . ?
C11 C9 H9 106.3 . . ?
C11 C9 C10 111.44(15) . . ?
N2 C13 C14 123.39(14) . . ?
N2 C13 C12 120.04(15) . . ?
C14 C13 C12 116.56(14) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.21(17) . . ?
C20 C19 H19 119.4 . . ?
C30 C35 H35 108.1 . . ?
C30 C35 C37 110.69(15) . . ?
C30 C35 C36 111.63(17) . . ?
C37 C35 H35 108.1 . . ?
C36 C35 H35 108.1 . . ?
C36 C35 C37 110.09(17) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.45(18) . . ?
C32 C31 H31 119.3 . . ?
C18 C23 H23 107.8 . . ?
C18 C23 C24 109.99(17) . . ?
C18 C23 C25 112.31(17) . . ?
C24 C23 H23 107.8 . . ?
C24 C23 C25 110.99(17) . . ?
C25 C23 H23 107.8 . . ?
N4 C4 C5 125.72(17) . . ?
C3 C4 N4 106.66(16) . . ?
C3 C4 C5 127.62(17) . . ?
N3 C6 H6 106.7 . . ?
N3 C6 C8 111.33(15) . . ?
N3 C6 C7 112.88(16) . . ?
C8 C6 H6 106.7 . . ?
C7 C6 H6 106.7 . . ?
C7 C6 C8 111.97(16) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 C34 121.76(18) . . ?
C32 C33 H33 119.1 . . ?
C17 C22 C26 122.33(15) . . ?
C21 C22 C17 118.12(16) . . ?
C21 C22 C26 119.53(16) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C3 C2 126.27(17) . . ?
C4 C3 N3 106.93(15) . . ?
C4 C3 C2 126.78(18) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.58(17) . . ?
C21 C20 H20 120.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C21 H21 119.2 . . ?
C20 C21 C22 121.65(18) . . ?
C20 C21 H21 119.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C31 C32 C33 119.25(17) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
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 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C42A C43A H43A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C43A C42A C41A 118.7(3) . . ?
C47A C42A C43A 120.0 . . ?
C47A C42A C41A 121.3(3) . . ?
C42A C47A H47A 120.0 . . ?
C42A C47A C46A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C42A C41A H41A 109.5 . . ?
C42A C41A H41B 109.5 . . ?
C42A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C42B C41B H41D 109.5 . . ?
C42B C41B H41E 109.5 . . ?
C42B C41B H41F 109.5 . . ?
C45B C44B H44B 120.0 . . ?
C45B C44B C43B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C46B C45B C44B 120.0 . . ?
C46B C45B H45B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C45B C46B C47B 120.0 . . ?
C47B C46B H46B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
C42B C47B C46B 120.0 . . ?
C42B C47B H47B 120.0 . . ?
C47B C42B C41B 120.7(8) . . ?
C47B C42B C43B 120.0 . . ?
C43B C42B C41B 119.1(7) . . ?
C44B C43B H43B 120.0 . . ?
C42B C43B C44B 120.0 . . ?
C42B C43B H43B 120.0 . . ?

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
Al1 N1 C15 C14 -9.6(2) . . . . ?
Al1 N1 C15 C16 169.92(12) . . . . ?
Al1 N1 C17 C18 -94.06(16) . . . . ?
Al1 N1 C17 C22 86.51(16) . . . . ?
Al1 N2 C29 C30 79.81(17) . . . . ?
Al1 N2 C29 C34 -100.47(16) . . . . ?
Al1 N2 C13 C14 12.2(2) . . . . ?
Al1 N2 C13 C12 -167.81(12) . . . . ?
N1 C15 C14 C13 -13.7(3) . . . . ?
N1 C17 C18 C19 -179.07(15) . . . . ?
N1 C17 C18 C23 1.4(2) . . . . ?
N1 C17 C22 C26 -0.7(2) . . . . ?
N1 C17 C22 C21 177.88(15) . . . . ?
N2 C29 C30 C35 3.5(2) . . . . ?
N2 C29 C30 C31 -179.21(16) . . . . ?
N2 C29 C34 C38 0.9(2) . . . . ?
N2 C29 C34 C33 179.72(16) . . . . ?
N4 C4 C3 N3 0.6(2) . . . . ?
N4 C4 C3 C2 -178.0(2) . . . . ?
C15 N1 C17 C18 87.04(19) . . . . ?
C15 N1 C17 C22 -92.39(18) . . . . ?
C15 C14 C13 N2 12.3(3) . . . . ?
C15 C14 C13 C12 -167.71(16) . . . . ?
C17 N1 C15 C14 169.25(15) . . . . ?
C17 N1 C15 C16 -11.2(2) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
C17 C18 C23 C24 109.06(19) . . . . ?
C17 C18 C23 C25 -126.80(19) . . . . ?
C17 C22 C21 C20 1.5(3) . . . . ?
C29 N2 C13 C14 -161.07(15) . . . . ?
C29 N2 C13 C12 18.9(2) . . . . ?
C29 C30 C35 C37 111.77(19) . . . . ?
C29 C30 C35 C36 -125.21(18) . . . . ?
C29 C30 C31 C32 -0.8(3) . . . . ?
C29 C34 C38 C39 116.50(18) . . . . ?
C29 C34 C38 C40 -120.60(19) . . . . ?
C29 C34 C33 C32 -0.3(3) . . . . ?
C30 C29 C34 C38 -179.42(16) . . . . ?
C30 C29 C34 C33 -0.6(3) . . . . ?
C30 C31 C32 C33 0.0(3) . . . . ?
C1 N4 C9 C10 -110.43(18) . . . . ?
C1 N4 C9 C11 122.08(17) . . . . ?
C1 N4 C4 C3 1.1(2) . . . . ?
C1 N4 C4 C5 -178.94(19) . . . . ?
C1 N3 C6 C8 116.47(18) . . . . ?
C1 N3 C6 C7 -116.61(18) . . . . ?
C1 N3 C3 C4 -2.1(2) . . . . ?
C1 N3 C3 C2 176.5(2) . . . . ?
C18 C17 C22 C26 179.82(15) . . . . ?
C18 C17 C22 C21 -1.5(2) . . . . ?
C18 C19 C20 C21 -1.1(3) . . . . ?
C34 C29 C30 C35 -176.16(16) . . . . ?
C34 C29 C30 C31 1.1(3) . . . . ?
C34 C33 C32 C31 0.6(3) . . . . ?
C38 C34 C33 C32 178.65(18) . . . . ?
C26 C22 C21 C20 -179.87(17) . . . . ?
C16 C15 C14 C13 166.70(16) . . . . ?
C9 N4 C1 Al1 -26.0(2) . . . . ?
C9 N4 C1 N3 170.43(14) . . . . ?
C9 N4 C4 C3 -171.50(16) . . . . ?
C9 N4 C4 C5 8.4(3) . . . . ?
C13 N2 C29 C30 -106.86(18) . . . . ?
C13 N2 C29 C34 72.85(19) . . . . ?
C19 C18 C23 C24 -70.5(2) . . . . ?
C19 C18 C23 C25 53.6(2) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C35 C30 C31 C32 176.59(18) . . . . ?
C31 C30 C35 C37 -65.5(2) . . . . ?
C31 C30 C35 C36 57.5(2) . . . . ?
C23 C18 C19 C20 -179.45(17) . . . . ?
C4 N4 C1 Al1 161.27(13) . . . . ?
C4 N4 C1 N3 -2.32(19) . . . . ?
C4 N4 C9 C10 61.3(2) . . . . ?
C4 N4 C9 C11 -66.2(2) . . . . ?
C6 N3 C1 Al1 27.6(2) . . . . ?
C6 N3 C1 N4 -168.25(15) . . . . ?
C6 N3 C3 C4 168.77(17) . . . . ?
C6 N3 C3 C2 -12.7(3) . . . . ?
C33 C34 C38 C39 -62.4(2) . . . . ?
C33 C34 C38 C40 60.5(2) . . . . ?
C22 C17 C18 C19 0.4(2) . . . . ?
C22 C17 C18 C23 -179.20(16) . . . . ?
C3 N3 C1 Al1 -161.52(13) . . . . ?
C3 N3 C1 N4 2.67(19) . . . . ?
C3 N3 C6 C8 -53.2(2) . . . . ?
C3 N3 C6 C7 73.8(2) . . . . ?
C28 C26 C22 C17 -141.31(17) . . . . ?
C28 C26 C22 C21 40.1(2) . . . . ?
C27 C26 C22 C17 94.8(2) . . . . ?
C27 C26 C22 C21 -83.8(2) . . . . ?
C5 C4 C3 N3 -179.4(2) . . . . ?
C5 C4 C3 C2 2.1(4) . . . . ?
C43A C42A C47A C46A 0.0 . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
C42A C47A C46A C45A 0.0 . . . . ?
C47A C46A C45A C44A 0.0 . . . . ?
C46A C45A C44A C43A 0.0 . . . . ?
C44A C43A C42A C47A 0.0 . . . . ?
C44A C43A C42A C41A -177.3(3) . . . . ?
C41A C42A C47A C46A 177.3(3) . . . . ?
C41B C42B C43B C44B 175.5(8) . . . . ?
C44B C45B C46B C47B 0.0 . . . . ?
C45B C44B C43B C42B 0.0 . . . . ?
C45B C46B C47B C42B 0.0 . . . . ?
C46B C47B C42B C41B -175.4(8) . . . . ?
C46B C47B C42B C43B 0.0 . . . . ?
C47B C42B C43B C44B 0.0 . . . . ?
C43B C44B C45B C46B 0.0 . . . . ?

_olex2_date_sample_data_collection 2019-03-06
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.828
_oxdiff_exptl_absorpt_empirical_full_min 0.584
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 2386639'
loop_
_audit_author_name
_audit_author_address
'Bin Li'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-09-25 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_audit_creation_date             2024-09-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H61 Al N4 Te, C7 H8'
_chemical_formula_sum            'C47 H69 Al N4 Te'
_chemical_formula_weight         844.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Al Te'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0159 0.0077 '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 0.1857 0.1984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0271 0.0147 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te 0.1440 5.7068 '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                   12.44870(10)
_cell_length_b                   10.83350(10)
_cell_length_c                   33.6911(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.2320(10)
_cell_angle_gamma                90
_cell_volume                     4471.42(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17972
_cell_measurement_temperature    123.01(13)
_cell_measurement_theta_max      73.9160
_cell_measurement_theta_min      3.2440
_shelx_estimated_absorpt_T_max   0.824
_shelx_estimated_absorpt_T_min   0.393
_exptl_absorpt_coefficient_mu    4.290
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 2 7 0.1322
-2 -7 -8 0.0503
1 7 8 0.0554
-1 0 -23 0.0083
-2 4 -19 0.0147
-9 2 4 0.1319
-2 -8 -3 0.0489
9 -1 -4 0.1202
9 2 -2 0.1196
1 8 4 0.0546
2 -2 21 0.0249

_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.047
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8.4650 2.2543 7.3372 -0.1430 -0.5914 0.7936
-1.5092 -7.1629 -7.6860 0.2035 0.8547 0.4777
0.7748 7.2339 8.1745 -0.2121 -0.8902 -0.4033
-1.0553 0.0647 -23.1501 0.9757 0.0772 0.2050
-1.6530 3.9143 -19.3170 0.8984 -0.4273 0.1014
-8.6756 1.8694 4.1481 -0.0152 -0.5354 0.8445
-1.6697 -7.5219 -3.3979 0.0211 0.8704 0.4918
8.8174 -1.2664 -3.8786 0.0135 0.4659 -0.8847
8.7026 1.6648 -2.2763 0.0044 0.0998 -0.9950
1.1440 7.5972 3.6290 -0.0219 -0.8982 -0.4391
2.0113 -1.9840 21.0091 -0.9368 0.1974 -0.2233

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            35655
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        56.650
_diffrn_reflns_theta_max         74.712
_diffrn_reflns_theta_min         2.407
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3636
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     55.00 130.00   1.00    9.00    --   43.39-178.00 150.00   75
  2  ω     12.00 118.00   1.00    9.00    --   43.39  77.00 150.00  106
  3  ω     34.00  98.00   1.00   37.50    --  104.50 -45.00  90.00   64
  4  ω     30.00 136.00   1.00   37.50    --  104.50 -77.00-120.00  106
  5  ω     31.00  91.00   1.00   37.50    --  104.50 -30.00 -60.00   60
  6  ω     94.00 178.00   1.00   37.50    --  104.50 125.00 -30.00   84
  7  ω     34.00  98.00   1.00   37.50    --  104.50 -45.00  30.00   64
  8  ω     31.00  91.00   1.00   37.50    --  104.50 -30.00-150.00   60
  9  ω     31.00 118.00   1.00   37.50    --  104.50-125.00  90.00   87
 10  ω     18.00 113.00   1.00    9.00    --   43.39  57.00 -90.00   95
 11  ω     18.00 113.00   1.00    9.00    --   43.39  57.00  30.00   95
 12  ω     65.00  90.00   1.00   37.50    --  104.50  15.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0139727000
_diffrn_orient_matrix_UB_12      0.0190238000
_diffrn_orient_matrix_UB_13      -0.0414571000
_diffrn_orient_matrix_UB_21      0.0332123000
_diffrn_orient_matrix_UB_22      -0.1207487000
_diffrn_orient_matrix_UB_23      -0.0051876000
_diffrn_orient_matrix_UB_31      -0.1078132000
_diffrn_orient_matrix_UB_32      -0.0396239000
_diffrn_orient_matrix_UB_33      -0.0040511000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\b
_diffrn_radiation_wavelength     1.39222
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10757
_reflns_number_total             12121
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.47
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         12121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+2.5512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0960
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C38(H38), C23(H23), C26(H26), C35(H35)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C19(H19), C31(H31), C21(H21), C20(H20), C33(H33), C32(H32),
 C44(H44), C45(H45), C46(H46), C47(H47), C43(H43)
2.c Fitted hexagon refined as free rotating group:
 C44(C45,C46,C47,C42,C43)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C),
 C2(H2A,H2B,H2C), C11(H11A,H11B,H11C), C25(H25A,H25B,H25C), C5(H5A,H5B,H5C),
 C24(H24A,H24B,H24C), C10(H10A,H10B,H10C), C40(H40A,H40B,H40C), C27(H27A,H27B,
 H27C), C39(H39A,H39B,H39C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C28(H28A,
 H28B,H28C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Te1 Te 0.28827(2) 0.16263(2) 0.65147(2) 0.02868(5) Uani 1 1 d . . . . .
Al1 Al 0.25908(5) 0.37461(5) 0.62526(2) 0.02206(11) Uani 1 1 d . . . . .
N4 N 0.31303(14) 0.40526(16) 0.57535(5) 0.0247(3) Uani 1 1 d . . . . .
N3 N 0.10837(13) 0.41273(16) 0.60211(5) 0.0243(3) Uani 1 1 d . . . . .
N2 N 0.33588(15) 0.64230(17) 0.65784(5) 0.0268(3) Uani 1 1 d . . . . .
N1 N 0.36143(14) 0.51027(16) 0.70643(5) 0.0254(3) Uani 1 1 d . . . . .
C13 C 0.08208(17) 0.48867(19) 0.57059(6) 0.0268(4) Uani 1 1 d . . . . .
C17 C 0.01905(16) 0.3622(2) 0.61958(6) 0.0268(4) Uani 1 1 d . . . . .
C14 C 0.15712(18) 0.5282(2) 0.54688(6) 0.0299(4) Uani 1 1 d . . . . .
H14 H 0.133958 0.593763 0.528625 0.036 Uiso 1 1 calc R U . . .
C15 C 0.26206(18) 0.4826(2) 0.54695(6) 0.0277(4) Uani 1 1 d . . . . .
C4 C 0.39060(18) 0.7044(2) 0.69148(7) 0.0296(4) Uani 1 1 d . . . . .
C18 C -0.02209(17) 0.4287(2) 0.64932(7) 0.0296(4) Uani 1 1 d . . . . .
C6 C 0.36353(18) 0.3943(2) 0.72992(6) 0.0283(4) Uani 1 1 d . . . . .
H6 H 0.312783 0.335258 0.713157 0.034 Uiso 1 1 calc R U . . .
C22 C -0.02595(17) 0.2463(2) 0.60613(7) 0.0313(4) Uani 1 1 d . . . . .
C29 C 0.40604(18) 0.3389(2) 0.56521(6) 0.0285(4) Uani 1 1 d . . . . .
C9 C 0.2901(2) 0.7024(2) 0.61930(7) 0.0351(5) Uani 1 1 d . . . . .
H9 H 0.260493 0.635008 0.600176 0.042 Uiso 1 1 calc R U . . .
C34 C 0.51300(18) 0.3801(2) 0.57950(7) 0.0320(4) Uani 1 1 d . . . . .
C1 C 0.31854(15) 0.52115(19) 0.66637(6) 0.0246(4) Uani 1 1 d . . . . .
C38 C 0.53651(19) 0.4922(3) 0.60622(7) 0.0357(5) Uani 1 1 d . . . . .
H38 H 0.465579 0.535289 0.606463 0.043 Uiso 1 1 calc R U . . .
C19 C -0.10949(19) 0.3793(3) 0.66498(8) 0.0373(5) Uani 1 1 d . . . . .
H19 H -0.138324 0.423766 0.685012 0.045 Uiso 1 1 calc R U . . .
C12 C -0.03276(19) 0.5386(2) 0.55906(7) 0.0353(5) Uani 1 1 d . . . . .
H12A H -0.085297 0.473820 0.562462 0.053 Uiso 1 1 calc R U . . .
H12B H -0.045096 0.565467 0.530835 0.053 Uiso 1 1 calc R U . . .
H12C H -0.042262 0.608940 0.576406 0.053 Uiso 1 1 calc R U . . .
C16 C 0.3194(2) 0.5265(2) 0.51355(7) 0.0366(5) Uani 1 1 d . . . . .
H16A H 0.386024 0.571058 0.525254 0.055 Uiso 1 1 calc R U . . .
H16B H 0.270886 0.581720 0.495522 0.055 Uiso 1 1 calc R U . . .
H16C H 0.338323 0.455317 0.498242 0.055 Uiso 1 1 calc R U . . .
C30 C 0.3861(2) 0.2355(2) 0.53959(7) 0.0342(5) Uani 1 1 d . . . . .
C3 C 0.40612(18) 0.6219(2) 0.72216(7) 0.0308(4) Uani 1 1 d . . . . .
C23 C 0.02605(18) 0.5503(2) 0.66567(7) 0.0323(4) Uani 1 1 d . . . . .
H23 H 0.082732 0.574335 0.649481 0.039 Uiso 1 1 calc R U . . .
C8 C 0.4764(2) 0.3359(2) 0.73652(7) 0.0358(5) Uani 1 1 d . . . . .
H8A H 0.496450 0.316663 0.710368 0.054 Uiso 1 1 calc R U . . .
H8B H 0.475745 0.259764 0.752193 0.054 Uiso 1 1 calc R U . . .
H8C H 0.529663 0.393594 0.751259 0.054 Uiso 1 1 calc R U . . .
C26 C 0.0171(2) 0.1725(2) 0.57390(8) 0.0356(5) Uani 1 1 d . . . . .
H26 H 0.096916 0.190143 0.576740 0.043 Uiso 1 1 calc R U . . .
C7 C 0.3219(2) 0.4106(2) 0.76991(7) 0.0365(5) Uani 1 1 d . . . . .
H7A H 0.382551 0.435656 0.791068 0.055 Uiso 1 1 calc R U . . .
H7B H 0.291537 0.332385 0.777459 0.055 Uiso 1 1 calc R U . . .
H7C H 0.265087 0.474298 0.766699 0.055 Uiso 1 1 calc R U . . .
C2 C 0.4581(2) 0.6444(3) 0.76528(8) 0.0423(6) Uani 1 1 d . . . . .
H2A H 0.401191 0.650499 0.781907 0.064 Uiso 1 1 calc R U . . .
H2B H 0.499713 0.721613 0.767161 0.064 Uiso 1 1 calc R U . . .
H2C H 0.507192 0.575871 0.774908 0.064 Uiso 1 1 calc R U . . .
C11 C 0.1943(2) 0.7860(2) 0.62326(9) 0.0436(6) Uani 1 1 d . . . . .
H11A H 0.147840 0.745256 0.639953 0.065 Uiso 1 1 calc R U . . .
H11B H 0.151569 0.802610 0.596445 0.065 Uiso 1 1 calc R U . . .
H11C H 0.221646 0.863985 0.635937 0.065 Uiso 1 1 calc R U . . .
C31 C 0.4755(2) 0.1758(2) 0.52839(8) 0.0415(6) Uani 1 1 d . . . . .
H31 H 0.463431 0.106972 0.510684 0.050 Uiso 1 1 calc R U . . .
C21 C -0.11302(19) 0.2020(2) 0.62272(9) 0.0392(5) Uani 1 1 d . . . . .
H21 H -0.144741 0.124858 0.613760 0.047 Uiso 1 1 calc R U . . .
C20 C -0.1547(2) 0.2668(3) 0.65182(9) 0.0424(6) Uani 1 1 d . . . . .
H20 H -0.214043 0.234306 0.662746 0.051 Uiso 1 1 calc R U . . .
C33 C 0.5998(2) 0.3150(3) 0.56824(8) 0.0395(5) Uani 1 1 d . . . . .
H33 H 0.672618 0.340045 0.578402 0.047 Uiso 1 1 calc R U . . .
C25 C -0.0583(2) 0.6547(2) 0.66189(8) 0.0405(5) Uani 1 1 d . . . . .
H25A H -0.094616 0.662214 0.633706 0.061 Uiso 1 1 calc R U . . .
H25B H -0.021507 0.732464 0.670743 0.061 Uiso 1 1 calc R U . . .
H25C H -0.112630 0.636058 0.678813 0.061 Uiso 1 1 calc R U . . .
C35 C 0.2727(2) 0.1869(2) 0.52336(7) 0.0375(5) Uani 1 1 d . . . . .
H35 H 0.220055 0.233702 0.536892 0.045 Uiso 1 1 calc R U . . .
C5 C 0.4290(2) 0.8351(2) 0.69193(8) 0.0400(5) Uani 1 1 d . . . . .
H5A H 0.490400 0.840999 0.677391 0.060 Uiso 1 1 calc R U . . .
H5B H 0.452658 0.862097 0.719879 0.060 Uiso 1 1 calc R U . . .
H5C H 0.369257 0.887973 0.678805 0.060 Uiso 1 1 calc R U . . .
C24 C 0.0834(2) 0.5338(3) 0.70937(8) 0.0408(5) Uani 1 1 d . . . . .
H24A H 0.028786 0.521378 0.726650 0.061 Uiso 1 1 calc R U . . .
H24B H 0.126550 0.607712 0.718170 0.061 Uiso 1 1 calc R U . . .
H24C H 0.131739 0.461814 0.711316 0.061 Uiso 1 1 calc R U . . .
C10 C 0.3735(3) 0.7725(3) 0.59972(10) 0.0575(8) Uani 1 1 d . . . . .
H10A H 0.384289 0.855203 0.611524 0.086 Uiso 1 1 calc R U . . .
H10B H 0.346765 0.779418 0.570639 0.086 Uiso 1 1 calc R U . . .
H10C H 0.443081 0.727772 0.604418 0.086 Uiso 1 1 calc R U . . .
C40 C 0.6123(3) 0.5835(3) 0.59042(11) 0.0572(8) Uani 1 1 d . . . . .
H40A H 0.684076 0.545317 0.591250 0.086 Uiso 1 1 calc R U . . .
H40B H 0.620216 0.657744 0.607310 0.086 Uiso 1 1 calc R U . . .
H40C H 0.581432 0.606051 0.562562 0.086 Uiso 1 1 calc R U . . .
C32 C 0.5813(2) 0.2146(3) 0.54252(9) 0.0449(6) Uani 1 1 d . . . . .
H32 H 0.641044 0.172503 0.534596 0.054 Uiso 1 1 calc R U . . .
C27 C 0.0041(2) 0.0334(2) 0.57905(10) 0.0489(7) Uani 1 1 d . . . . .
H27A H 0.037441 0.009358 0.606527 0.073 Uiso 1 1 calc R U . . .
H27B H 0.040249 -0.010606 0.559658 0.073 Uiso 1 1 calc R U . . .
H27C H -0.073648 0.012170 0.574261 0.073 Uiso 1 1 calc R U . . .
C39 C 0.5828(3) 0.4541(4) 0.64950(9) 0.0577(9) Uani 1 1 d . . . . .
H39A H 0.533594 0.394373 0.658816 0.087 Uiso 1 1 calc R U . . .
H39B H 0.589723 0.527037 0.666967 0.087 Uiso 1 1 calc R U . . .
H39C H 0.654773 0.416355 0.650497 0.087 Uiso 1 1 calc R U . . .
C36 C 0.2616(3) 0.0501(3) 0.53305(9) 0.0507(7) Uani 1 1 d . . . . .
H36A H 0.312074 0.001756 0.520021 0.076 Uiso 1 1 calc R U . . .
H36B H 0.186558 0.023034 0.523027 0.076 Uiso 1 1 calc R U . . .
H36C H 0.279014 0.037929 0.562308 0.076 Uiso 1 1 calc R U . . .
C37 C 0.2402(3) 0.2081(3) 0.47776(9) 0.0508(7) Uani 1 1 d . . . . .
H37A H 0.243986 0.296413 0.471924 0.076 Uiso 1 1 calc R U . . .
H37B H 0.165491 0.178470 0.468586 0.076 Uiso 1 1 calc R U . . .
H37C H 0.290277 0.162828 0.463656 0.076 Uiso 1 1 calc R U . . .
C28 C -0.0370(3) 0.2118(3) 0.53145(8) 0.0499(7) Uani 1 1 d . . . . .
H28A H -0.116429 0.204658 0.528775 0.075 Uiso 1 1 calc R U . . .
H28B H -0.011592 0.158334 0.511548 0.075 Uiso 1 1 calc R U . . .
H28C H -0.017600 0.297623 0.526822 0.075 Uiso 1 1 calc R U . . .
C44 C 0.72771(15) 0.90358(18) 0.63581(6) 0.0520(7) Uani 1 1 d G . . . .
H44 H 0.768201 0.847099 0.622701 0.062 Uiso 1 1 calc R U . . .
C45 C 0.63941(15) 0.96622(19) 0.61371(4) 0.0504(7) Uani 1 1 d G . . . .
H45 H 0.619552 0.952550 0.585511 0.060 Uiso 1 1 calc R U . . .
C46 C 0.58016(13) 1.04885(17) 0.63289(5) 0.0466(6) Uani 1 1 d G . . . .
H46 H 0.519811 1.091664 0.617791 0.056 Uiso 1 1 calc R U . . .
C47 C 0.60921(14) 1.06885(16) 0.67416(6) 0.0459(6) Uani 1 1 d G . . . .
H47 H 0.568717 1.125327 0.687262 0.055 Uiso 1 1 calc R U . . .
C42 C 0.69751(15) 1.0062(2) 0.69625(4) 0.0503(7) Uani 1 1 d G . . . .
C43 C 0.75676(13) 0.92357(19) 0.67707(5) 0.0523(7) Uani 1 1 d G . . . .
H43 H 0.817108 0.880762 0.692173 0.063 Uiso 1 1 calc R U . . .
C41 C 0.7302(3) 1.0313(6) 0.74071(12) 0.0850(14) Uani 1 1 d . . . . .
H41A H 0.795672 1.083293 0.745367 0.128 Uiso 1 1 calc R U . . .
H41B H 0.745614 0.953080 0.755189 0.128 Uiso 1 1 calc R U . . .
H41C H 0.670574 1.073994 0.750503 0.128 Uiso 1 1 calc R U . . .


_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
Te1 Al1 2.4642(6) . ?
Al1 N4 1.9468(18) . ?
Al1 N3 1.9439(17) . ?
Al1 C1 2.150(2) . ?
N4 C15 1.343(3) . ?
N4 C29 1.454(3) . ?
N3 C13 1.337(3) . ?
N3 C17 1.455(3) . ?
N2 C4 1.388(3) . ?
N2 C9 1.473(3) . ?
N2 C1 1.369(3) . ?
N1 C6 1.483(3) . ?
N1 C1 1.365(3) . ?
N1 C3 1.396(3) . ?
C13 C14 1.400(3) . ?
C13 C12 1.513(3) . ?
C17 C18 1.403(3) . ?
C17 C22 1.416(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(3) . ?
C15 C16 1.512(3) . ?
C4 C3 1.354(3) . ?
C4 C5 1.494(3) . ?
C18 C19 1.398(3) . ?
C18 C23 1.509(3) . ?
C6 H6 1.0000 . ?
C6 C8 1.521(3) . ?
C6 C7 1.537(3) . ?
C22 C26 1.521(3) . ?
C22 C21 1.390(3) . ?
C29 C34 1.406(3) . ?
C29 C30 1.409(3) . ?
C9 H9 1.0000 . ?
C9 C11 1.523(4) . ?
C9 C10 1.528(4) . ?
C34 C38 1.509(3) . ?
C34 C33 1.398(3) . ?
C38 H38 1.0000 . ?
C38 C40 1.527(4) . ?
C38 C39 1.527(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C30 C31 1.395(3) . ?
C30 C35 1.516(4) . ?
C3 C2 1.501(3) . ?
C23 H23 1.0000 . ?
C23 C25 1.533(3) . ?
C23 C24 1.529(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.529(4) . ?
C26 C28 1.529(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.384(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.380(4) . ?
C20 H20 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.384(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.528(4) . ?
C35 C37 1.535(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C32 H32 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C44 C43 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C42 1.3900 . ?
C42 C43 1.3900 . ?
C42 C41 1.506(4) . ?
C43 H43 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

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
N4 Al1 Te1 114.65(6) . . ?
N4 Al1 C1 107.36(8) . . ?
N3 Al1 Te1 114.34(6) . . ?
N3 Al1 N4 94.22(8) . . ?
N3 Al1 C1 107.39(8) . . ?
C1 Al1 Te1 116.44(6) . . ?
C15 N4 Al1 121.99(15) . . ?
C15 N4 C29 115.86(17) . . ?
C29 N4 Al1 121.99(13) . . ?
C13 N3 Al1 122.14(14) . . ?
C13 N3 C17 117.14(17) . . ?
C17 N3 Al1 120.69(13) . . ?
C4 N2 C9 124.22(19) . . ?
C1 N2 C4 111.44(18) . . ?
C1 N2 C9 123.92(18) . . ?
C1 N1 C6 124.57(17) . . ?
C1 N1 C3 111.10(18) . . ?
C3 N1 C6 124.30(17) . . ?
N3 C13 C14 123.19(19) . . ?
N3 C13 C12 120.7(2) . . ?
C14 C13 C12 116.08(19) . . ?
C18 C17 N3 119.84(19) . . ?
C18 C17 C22 120.7(2) . . ?
C22 C17 N3 119.46(19) . . ?
C13 C14 H14 116.2 . . ?
C15 C14 C13 127.6(2) . . ?
C15 C14 H14 116.2 . . ?
N4 C15 C14 123.05(19) . . ?
N4 C15 C16 120.0(2) . . ?
C14 C15 C16 116.88(19) . . ?
N2 C4 C5 125.2(2) . . ?
C3 C4 N2 106.66(19) . . ?
C3 C4 C5 128.0(2) . . ?
C17 C18 C23 122.50(19) . . ?
C19 C18 C17 118.7(2) . . ?
C19 C18 C23 118.8(2) . . ?
N1 C6 H6 106.9 . . ?
N1 C6 C8 111.03(18) . . ?
N1 C6 C7 113.16(18) . . ?
C8 C6 H6 106.9 . . ?
C8 C6 C7 111.48(18) . . ?
C7 C6 H6 106.9 . . ?
C17 C22 C26 121.7(2) . . ?
C21 C22 C17 118.0(2) . . ?
C21 C22 C26 120.3(2) . . ?
C34 C29 N4 120.5(2) . . ?
C34 C29 C30 121.0(2) . . ?
C30 C29 N4 118.4(2) . . ?
N2 C9 H9 106.6 . . ?
N2 C9 C11 111.8(2) . . ?
N2 C9 C10 114.5(2) . . ?
C11 C9 H9 106.6 . . ?
C11 C9 C10 110.2(2) . . ?
C10 C9 H9 106.6 . . ?
C29 C34 C38 122.1(2) . . ?
C33 C34 C29 118.5(2) . . ?
C33 C34 C38 119.4(2) . . ?
N2 C1 Al1 128.44(15) . . ?
N1 C1 Al1 127.05(15) . . ?
N1 C1 N2 104.00(17) . . ?
C34 C38 H38 107.6 . . ?
C34 C38 C40 112.3(2) . . ?
C34 C38 C39 110.6(2) . . ?
C40 C38 H38 107.6 . . ?
C39 C38 H38 107.6 . . ?
C39 C38 C40 110.9(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.1(2) . . ?
C20 C19 H19 119.4 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 . . ?
C29 C30 C35 123.3(2) . . ?
C31 C30 C29 118.2(2) . . ?
C31 C30 C35 118.6(2) . . ?
N1 C3 C2 125.6(2) . . ?
C4 C3 N1 106.78(19) . . ?
C4 C3 C2 127.6(2) . . ?
C18 C23 H23 107.5 . . ?
C18 C23 C25 113.1(2) . . ?
C18 C23 C24 109.7(2) . . ?
C25 C23 H23 107.5 . . ?
C24 C23 H23 107.5 . . ?
C24 C23 C25 111.2(2) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C22 C26 H26 107.5 . . ?
C22 C26 C27 112.3(2) . . ?
C22 C26 C28 111.7(2) . . ?
C27 C26 H26 107.5 . . ?
C27 C26 C28 110.1(2) . . ?
C28 C26 H26 107.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.5(2) . . ?
C32 C31 H31 119.3 . . ?
C22 C21 H21 119.1 . . ?
C20 C21 C22 121.9(2) . . ?
C20 C21 H21 119.1 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(2) . . ?
C21 C20 H20 120.2 . . ?
C34 C33 H33 119.5 . . ?
C32 C33 C34 121.1(2) . . ?
C32 C33 H33 119.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C30 C35 H35 107.6 . . ?
C30 C35 C36 111.9(2) . . ?
C30 C35 C37 111.8(2) . . ?
C36 C35 H35 107.6 . . ?
C36 C35 C37 109.9(2) . . ?
C37 C35 H35 107.6 . . ?
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 . . ?
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 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.7(2) . . ?
C33 C32 H32 120.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C42 120.0 . . ?
C42 C47 H47 120.0 . . ?
C47 C42 C41 119.5(2) . . ?
C43 C42 C47 120.0 . . ?
C43 C42 C41 120.5(2) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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
Al1 N4 C15 C14 -12.7(3) . . . . ?
Al1 N4 C15 C16 165.83(16) . . . . ?
Al1 N4 C29 C34 -85.3(2) . . . . ?
Al1 N4 C29 C30 97.0(2) . . . . ?
Al1 N3 C13 C14 12.6(3) . . . . ?
Al1 N3 C13 C12 -166.43(16) . . . . ?
Al1 N3 C17 C18 91.3(2) . . . . ?
Al1 N3 C17 C22 -89.1(2) . . . . ?
N4 C29 C34 C38 1.0(3) . . . . ?
N4 C29 C34 C33 -178.6(2) . . . . ?
N4 C29 C30 C31 177.0(2) . . . . ?
N4 C29 C30 C35 -2.5(3) . . . . ?
N3 C13 C14 C15 11.6(4) . . . . ?
N3 C17 C18 C19 178.63(19) . . . . ?
N3 C17 C18 C23 -2.7(3) . . . . ?
N3 C17 C22 C26 0.3(3) . . . . ?
N3 C17 C22 C21 -178.4(2) . . . . ?
N2 C4 C3 N1 0.7(2) . . . . ?
N2 C4 C3 C2 -177.7(2) . . . . ?
C13 N3 C17 C18 -86.6(2) . . . . ?
C13 N3 C17 C22 92.9(2) . . . . ?
C13 C14 C15 N4 -11.4(4) . . . . ?
C13 C14 C15 C16 169.9(2) . . . . ?
C17 N3 C13 C14 -169.5(2) . . . . ?
C17 N3 C13 C12 11.5(3) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C17 C18 C23 C25 124.6(2) . . . . ?
C17 C18 C23 C24 -110.6(2) . . . . ?
C17 C22 C26 C27 150.0(2) . . . . ?
C17 C22 C26 C28 -85.8(3) . . . . ?
C17 C22 C21 C20 -0.8(4) . . . . ?
C15 N4 C29 C34 99.2(2) . . . . ?
C15 N4 C29 C30 -78.5(3) . . . . ?
C4 N2 C9 C11 -67.8(3) . . . . ?
C4 N2 C9 C10 58.5(3) . . . . ?
C4 N2 C1 Al1 -170.63(15) . . . . ?
C4 N2 C1 N1 1.5(2) . . . . ?
C18 C17 C22 C26 179.9(2) . . . . ?
C18 C17 C22 C21 1.2(3) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C6 N1 C1 Al1 -7.0(3) . . . . ?
C6 N1 C1 N2 -179.25(18) . . . . ?
C6 N1 C3 C4 178.46(19) . . . . ?
C6 N1 C3 C2 -3.1(4) . . . . ?
C22 C17 C18 C19 -1.0(3) . . . . ?
C22 C17 C18 C23 177.7(2) . . . . ?
C22 C21 C20 C19 0.2(4) . . . . ?
C29 N4 C15 C14 162.8(2) . . . . ?
C29 N4 C15 C16 -18.6(3) . . . . ?
C29 C34 C38 C40 -128.8(3) . . . . ?
C29 C34 C38 C39 106.7(3) . . . . ?
C29 C34 C33 C32 2.1(4) . . . . ?
C29 C30 C31 C32 1.3(4) . . . . ?
C29 C30 C35 C36 -125.2(3) . . . . ?
C29 C30 C35 C37 110.9(3) . . . . ?
C9 N2 C4 C3 171.5(2) . . . . ?
C9 N2 C4 C5 -11.6(4) . . . . ?
C9 N2 C1 Al1 16.5(3) . . . . ?
C9 N2 C1 N1 -171.41(19) . . . . ?
C34 C29 C30 C31 -0.7(3) . . . . ?
C34 C29 C30 C35 179.9(2) . . . . ?
C34 C33 C32 C31 -1.6(4) . . . . ?
C1 N2 C4 C3 -1.4(3) . . . . ?
C1 N2 C4 C5 175.6(2) . . . . ?
C1 N2 C9 C11 104.2(2) . . . . ?
C1 N2 C9 C10 -129.5(2) . . . . ?
C1 N1 C6 C8 102.5(2) . . . . ?
C1 N1 C6 C7 -131.3(2) . . . . ?
C1 N1 C3 C4 0.2(2) . . . . ?
C1 N1 C3 C2 178.7(2) . . . . ?
C38 C34 C33 C32 -177.5(2) . . . . ?
C19 C18 C23 C25 -56.7(3) . . . . ?
C19 C18 C23 C24 68.0(3) . . . . ?
C12 C13 C14 C15 -169.4(2) . . . . ?
C30 C29 C34 C38 178.6(2) . . . . ?
C30 C29 C34 C33 -1.0(3) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
C3 N1 C6 C8 -75.5(3) . . . . ?
C3 N1 C6 C7 50.7(3) . . . . ?
C3 N1 C1 Al1 171.22(15) . . . . ?
C3 N1 C1 N2 -1.0(2) . . . . ?
C23 C18 C19 C20 -178.3(2) . . . . ?
C26 C22 C21 C20 -179.6(2) . . . . ?
C31 C30 C35 C36 55.3(3) . . . . ?
C31 C30 C35 C37 -68.6(3) . . . . ?
C21 C22 C26 C27 -31.3(3) . . . . ?
C21 C22 C26 C28 92.9(3) . . . . ?
C33 C34 C38 C40 50.8(3) . . . . ?
C33 C34 C38 C39 -73.7(3) . . . . ?
C35 C30 C31 C32 -179.2(2) . . . . ?
C5 C4 C3 N1 -176.2(2) . . . . ?
C5 C4 C3 C2 5.4(4) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C44 C43 C42 0.0 . . . . ?
C45 C46 C47 C42 0.0 . . . . ?
C46 C47 C42 C43 0.0 . . . . ?
C46 C47 C42 C41 178.3(3) . . . . ?
C47 C42 C43 C44 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C41 C42 C43 C44 -178.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.554
_oxdiff_exptl_absorpt_empirical_full_min 0.712

