# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_exp_585_auto
_database_code_depnum_ccdc_archive 'CCDC 2365635'
loop_
_audit_author_name
_audit_author_address
'Imogen Squire'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;
_audit_creation_date             2023-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H92 Al2 N4, 1[C7H8]'
_chemical_formula_sum            'C79 H100 Al2 N4'
_chemical_formula_weight         1159.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al2 C70 H90 N4'
_chemical_oxdiff_usercomment     IS-064
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1124(4)
_cell_length_b                   13.4322(4)
_cell_length_c                   21.3152(7)
_cell_angle_alpha                75.831(3)
_cell_angle_beta                 82.021(3)
_cell_angle_gamma                75.106(3)
_cell_volume                     3506.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13436
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.1180
_cell_measurement_theta_min      3.5160
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.743
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 8 7 0.0759
2 -4 -12 0.1410
2 9 2 0.1217
-2 -9 -1 0.1739
-4 -1 11 0.2019
7 3 10 0.1410
1 -2 12 0.1797
7 6 1 0.1868
-7 -3 -10 0.1508
6 -3 -8 0.1415
-1 -7 5 0.1753
-6 1 8 0.1751
-2 -3 -14 0.1468
-4 -7 -11 0.1716
-5 -8 -2 0.1774
-8 1 -2 0.1405
-4 4 -7 0.1710
-7 2 -5 0.1456
8 -1 3 0.1613
3 -5 8 0.1762
-7 -1 7 0.1796
-4 6 0 0.1228

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.269
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
-0.0244 7.8917 7.4592 0.7062 -0.6700 0.2286
2.2269 -4.1183 -11.6957 -0.6638 0.6296 0.4036
1.8516 8.6358 1.5429 0.5223 -0.4957 0.6938
-1.9649 -8.5971 -1.1075 -0.5038 0.4781 -0.7194
-3.5316 -1.3162 11.2161 0.3537 -0.3353 -0.8732
6.5907 3.3866 10.1187 0.9236 0.3828 -0.0207
0.9302 -2.3430 11.9310 0.5324 0.2209 -0.8171
7.1540 6.2865 1.2643 0.6305 0.2610 0.7310
-6.6333 -3.4492 -10.0324 -0.9238 -0.3828 0.0091
5.6614 -2.7903 -7.5602 -0.2577 0.8700 0.4204
-1.3566 -7.1480 4.9048 -0.1176 0.3955 -0.9109
-5.8031 1.4896 8.2918 0.2327 -0.7858 -0.5730
-2.1042 -3.4174 -13.6252 -0.9114 0.1199 0.3938
-4.2286 -6.6145 -10.5541 -0.9839 0.1293 -0.1235
-5.2095 -7.9876 -2.2655 -0.6713 0.0881 -0.7359
-7.9887 0.6339 -2.3852 -0.4263 -0.8941 -0.1373
-3.5837 4.4512 -7.4828 -0.3325 -0.6971 0.6351
-6.7367 2.3858 -4.8605 -0.4222 -0.8855 0.1938
7.8907 -0.8365 2.6796 0.4282 0.8981 0.1004
2.6961 -4.7925 7.8515 0.2991 0.6271 -0.7192
-6.5821 -0.6447 7.2011 0.0549 -0.6939 -0.7180
-4.3812 6.0073 0.0435 0.0746 -0.9473 0.3117

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24756
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.224
_diffrn_reflns_theta_min         3.489
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -53.00   1.00   15.50    --  -33.50 -19.00 -30.00   51
  2  ω    -99.00 -71.00   1.00   15.50    --  -33.50 -57.00 -90.00   28
  3  ω    -52.00 -11.00   1.00   15.50    --  -33.50 -19.00 -30.00   41
  4  ω    -50.00 -17.00   1.00   15.50    --  -33.50 -57.00 -90.00   33
  5  ω     36.00  72.00   1.00   15.50    --   36.21 -99.00  90.00   36
  6  ω      5.00  74.00   1.00   15.50    --   36.21 -99.00-120.00   69
  7  ω    -33.00  40.00   1.00   15.50    --   36.21 -37.00 150.00   73
  8  ω     26.00 105.00   1.00   15.50    --   36.21  37.00 -30.00   79
  9  ω    -29.00  55.00   1.00   15.50    --   36.21 -37.00   0.00   84
 10  ω     49.00  74.00   1.00   15.50    --   36.21 -99.00   0.00   25
 11  ω     63.00 108.00   1.00   15.50    --   36.21 178.00 -90.00   45
 12  ω     40.00  91.00   1.00   15.50    --   36.21  57.00 120.00   51
 13  ω     69.00 104.00   1.00   15.50    --   36.21-178.00  90.00   35
 14  ω     75.00 107.00   1.00   63.50    --  108.00-111.00 -30.00   32
 15  ω    103.00 130.00   1.00   63.50    --  108.00  77.00-180.00   27
 16  ω    100.00 126.00   1.00   63.50    --  108.00 -77.00  60.00   26
 17  ω    108.00 150.00   1.00   63.50    --  108.00 111.00 -90.00   42
 18  ω     90.00 158.00   1.00   63.50    --  108.00  61.00 -30.00   68
 19  ω     70.00 177.00   1.00   63.50    --  108.00  15.00  60.00  107
 20  ω    127.00 176.00   1.00   63.50    --  108.00  77.00 120.00   49
 21  ω     44.00 124.00   1.00   63.50    --  108.00 -45.00 -30.00   80
 22  ω    106.00 150.00   1.00   63.50    --  108.00 111.00  60.00   44
 23  ω     53.00 106.00   1.00   63.50    --  108.00 -94.00   0.00   53
 24  ω     57.00  87.00   1.00   63.50    --  108.00 -77.00  60.00   30
 25  ω     92.00 149.00   1.00   63.50    --  108.00  45.00 120.00   57
 26  ω    125.00 170.00   1.00   63.50    --  108.00 111.00  30.00   45
 27  ω     51.00 109.00   1.00   63.50    --  108.00-111.00 150.00   58
 28  ω     40.00 122.00   1.00   63.50    --  108.00 -45.00 120.00   82
 29  ω     82.00 122.00   1.00   63.50    --  108.00 -61.00-150.00   40
 30  ω     61.00 106.00   1.00   63.50    --  108.00-111.00-120.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0418921000
_diffrn_orient_matrix_UB_12      0.0426184000
_diffrn_orient_matrix_UB_13      0.0497282000
_diffrn_orient_matrix_UB_21      0.1072475000
_diffrn_orient_matrix_UB_22      -0.0794271000
_diffrn_orient_matrix_UB_23      -0.0054440000
_diffrn_orient_matrix_UB_31      0.0402598000
_diffrn_orient_matrix_UB_32      0.0816442000
_diffrn_orient_matrix_UB_33      -0.0555950000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11239
_reflns_number_total             13471
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         13471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.028
_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)+(0.0601P)²+0.9761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1235
_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:
 C36(H36), C30(H30), C33(H33), C47(H47), C70(H70), C10(H10), C67(H67), C7(H7),
 C50(H50), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C16(H16), C65(H65), C23(H23), C55(H55), C15(H15), C18(H18),
 C63(H63), C45(H45), C56(H56), C43(H43), C37(H37), C59(H59), C38(H38), C44(H44),
  C64(H64), C25(H25), C58(H58), C24(H24), C3(H3), C5(H5), C4(H4), C74(H74),
 C73(H73), C78(H78), C77(H77), C76(H76)
2.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C48(H48A,H48B,
 H48C), C40(H40A,H40B,H40C), C72(H72A,H72B,H72C), C51(H51A,H51B,H51C), C71(H71A,
 H71B,H71C), C20(H20A,H20B,H20C), C69(H69A,H69B,H69C), C39(H39A,H39B,H39C),
 C60(H60A,H60B,H60C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C68(H68A,H68B,H68C),
 C28(H28A,H28B,H28C), C11(H11A,H11B,H11C), C52(H52A,H52B,H52C), C29(H29A,H29B,
 H29C), C12(H12A,H12B,H12C), C79(H79A,H79B,H79C)
;
_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
Al1 Al 0.64648(3) 0.27763(3) 0.69629(2) 0.02636(10) Uani 1 1 d . . . . .
Al2 Al 0.71101(3) 0.34756(3) 0.78071(2) 0.02622(10) Uani 1 1 d . . . . .
N4 N 0.77724(10) 0.27719(10) 0.86190(6) 0.0269(3) Uani 1 1 d . . . . .
N2 N 0.59912(10) 0.15006(10) 0.70134(6) 0.0273(3) Uani 1 1 d . . . . .
N1 N 0.72554(10) 0.19888(9) 0.63191(6) 0.0257(3) Uani 1 1 d . . . . .
N3 N 0.84270(10) 0.38801(10) 0.78290(6) 0.0270(3) Uani 1 1 d . . . . .
C53 C 0.85908(12) 0.32289(11) 0.84136(7) 0.0272(3) Uani 1 1 d . . . . .
C13 C 0.67206(12) 0.12306(12) 0.65395(7) 0.0265(3) Uani 1 1 d . . . . .
C14 C 0.69261(11) 0.02195(12) 0.63318(7) 0.0272(3) Uani 1 1 d . . . . .
C66 C 0.94981(12) 0.47625(12) 0.69392(8) 0.0299(3) Uani 1 1 d . . . . .
C54 C 0.95543(12) 0.30349(11) 0.87578(8) 0.0292(3) Uani 1 1 d . . . . .
C41 C 0.77415(12) 0.19226(12) 0.91722(7) 0.0270(3) Uani 1 1 d . . . . .
C61 C 0.89206(12) 0.47395(12) 0.75493(7) 0.0278(3) Uani 1 1 d . . . . .
C21 C 0.81100(12) 0.19569(12) 0.58234(7) 0.0270(3) Uani 1 1 d . . . . .
C1 C 0.50537(12) 0.11165(12) 0.72228(8) 0.0294(3) Uani 1 1 d . . . . .
C19 C 0.68443(13) -0.06964(13) 0.67989(8) 0.0315(3) Uani 1 1 d . . . . .
H19 H 0.664354 -0.065739 0.723955 0.038 Uiso 1 1 calc R U . . .
C26 C 0.91150(12) 0.12992(12) 0.59391(8) 0.0298(3) Uani 1 1 d . . . . .
C36 C 0.53570(13) 0.41246(12) 0.66926(8) 0.0326(3) Uani 1 1 d . . . . .
H36 H 0.501229 0.413210 0.630090 0.039 Uiso 1 1 calc R U . . .
C62 C 0.87667(13) 0.55926(12) 0.78544(8) 0.0319(3) Uani 1 1 d . . . . .
C22 C 0.79046(13) 0.26392(13) 0.52097(8) 0.0328(3) Uani 1 1 d . . . . .
C16 C 0.74087(12) -0.08218(13) 0.55161(8) 0.0322(3) Uani 1 1 d . . . . .
H16 H 0.759496 -0.085985 0.507430 0.039 Uiso 1 1 calc R U . . .
C46 C 0.83885(12) 0.09126(12) 0.91786(8) 0.0299(3) Uani 1 1 d . . . . .
C30 C 0.93863(12) 0.05624(12) 0.65915(8) 0.0304(3) Uani 1 1 d . . . . .
H30 H 0.874658 0.066935 0.690498 0.036 Uiso 1 1 calc R U . . .
C42 C 0.70043(13) 0.21133(13) 0.97026(8) 0.0316(3) Uani 1 1 d . . . . .
C33 C 0.58877(13) 0.47518(12) 0.77622(8) 0.0341(3) Uani 1 1 d . . . . .
H33 H 0.590227 0.517436 0.808607 0.041 Uiso 1 1 calc R U . . .
C65 C 0.99153(13) 0.56395(13) 0.66468(8) 0.0348(3) Uani 1 1 d . . . . .
H65 H 1.030743 0.565883 0.623604 0.042 Uiso 1 1 calc R U . . .
C23 C 0.87232(14) 0.26249(14) 0.47173(8) 0.0375(4) Uani 1 1 d . . . . .
H23 H 0.859745 0.307264 0.430169 0.045 Uiso 1 1 calc R U . . .
C35 C 0.45763(13) 0.41881(13) 0.72870(9) 0.0352(3) Uani 1 1 d . . . . .
C55 C 0.95155(13) 0.28604(12) 0.94329(8) 0.0327(3) Uani 1 1 d . . . . .
H55 H 0.886104 0.283961 0.968475 0.039 Uiso 1 1 calc R U . . .
C15 C 0.72168(12) 0.01432(12) 0.56868(8) 0.0301(3) Uani 1 1 d . . . . .
H15 H 0.728305 0.075642 0.536391 0.036 Uiso 1 1 calc R U . . .
C47 C 0.91263(13) 0.06113(12) 0.86031(8) 0.0319(3) Uani 1 1 d . . . . .
H47 H 0.905864 0.124698 0.823702 0.038 Uiso 1 1 calc R U . . .
C17 C 0.73342(13) -0.17412(13) 0.59802(9) 0.0340(3) Uani 1 1 d . . . . .
C18 C 0.70542(14) -0.16607(13) 0.66230(8) 0.0356(4) Uani 1 1 d . . . . .
H18 H 0.700617 -0.227782 0.694701 0.043 Uiso 1 1 calc R U . . .
C63 C 0.92027(14) 0.64482(13) 0.75391(8) 0.0364(4) Uani 1 1 d . . . . .
H63 H 0.910634 0.702622 0.774122 0.044 Uiso 1 1 calc R U . . .
C57 C 1.14006(14) 0.27099(13) 0.93864(9) 0.0376(4) Uani 1 1 d . . . . .
C45 C 0.83394(14) 0.01262(13) 0.97422(8) 0.0363(4) Uani 1 1 d . . . . .
H45 H 0.878644 -0.055782 0.975770 0.044 Uiso 1 1 calc R U . . .
C56 C 1.04246(14) 0.27173(13) 0.97377(8) 0.0362(4) Uani 1 1 d . . . . .
H56 H 1.038019 0.262228 1.019639 0.043 Uiso 1 1 calc R U . . .
C2 C 0.43139(13) 0.12028(13) 0.67823(9) 0.0349(3) Uani 1 1 d . . . . .
C43 C 0.69850(13) 0.12989(14) 1.02506(8) 0.0353(4) Uani 1 1 d . . . . .
H43 H 0.649905 0.142142 1.061335 0.042 Uiso 1 1 calc R U . . .
C6 C 0.48343(13) 0.07616(13) 0.78945(8) 0.0336(3) Uani 1 1 d . . . . .
C37 C 0.59530(13) 0.49778(13) 0.65760(8) 0.0356(4) Uani 1 1 d . . . . .
H37 H 0.615667 0.530440 0.614500 0.043 Uiso 1 1 calc R U . . .
C59 C 1.05327(13) 0.30238(13) 0.84017(8) 0.0345(3) Uani 1 1 d . . . . .
H59 H 1.057677 0.313478 0.794211 0.041 Uiso 1 1 calc R U . . .
C38 C 0.61980(14) 0.52791(12) 0.70814(9) 0.0364(4) Uani 1 1 d . . . . .
H38 H 0.656728 0.582522 0.700812 0.044 Uiso 1 1 calc R U . . .
C44 C 0.76603(14) 0.03177(14) 1.02748(8) 0.0375(4) Uani 1 1 d . . . . .
H44 H 0.765629 -0.022280 1.065722 0.045 Uiso 1 1 calc R U . . .
C64 C 0.97702(14) 0.64753(13) 0.69411(9) 0.0377(4) Uani 1 1 d . . . . .
H64 H 1.005786 0.706613 0.673479 0.045 Uiso 1 1 calc R U . . .
C34 C 0.48321(13) 0.44809(13) 0.77916(8) 0.0358(4) Uani 1 1 d . . . . .
C25 C 0.99027(14) 0.13186(14) 0.54256(8) 0.0381(4) Uani 1 1 d . . . . .
H25 H 1.058654 0.087083 0.549257 0.046 Uiso 1 1 calc R U . . .
C49 C 1.02748(13) 0.02609(14) 0.87736(9) 0.0384(4) Uani 1 1 d . . . . .
H49A H 1.035730 -0.036567 0.913006 0.058 Uiso 1 1 calc R U . . .
H49B H 1.046816 0.083184 0.890715 0.058 Uiso 1 1 calc R U . . .
H49C H 1.073709 0.009132 0.839296 0.058 Uiso 1 1 calc R U . . .
C70 C 0.96711(14) 0.38791(13) 0.65806(8) 0.0356(4) Uani 1 1 d . . . . .
H70 H 0.941052 0.328068 0.688018 0.043 Uiso 1 1 calc R U . . .
C58 C 1.14401(14) 0.28516(14) 0.87152(9) 0.0397(4) Uani 1 1 d . . . . .
H58 H 1.210269 0.282975 0.846705 0.048 Uiso 1 1 calc R U . . .
C10 C 0.56150(14) 0.06526(14) 0.83799(8) 0.0385(4) Uani 1 1 d . . . . .
H10 H 0.629260 0.077232 0.812947 0.046 Uiso 1 1 calc R U . . .
C31 C 1.02933(14) 0.08130(14) 0.68608(9) 0.0381(4) Uani 1 1 d . . . . .
H31A H 1.091371 0.076556 0.654535 0.057 Uiso 1 1 calc R U . . .
H31B H 1.047375 0.030509 0.726849 0.057 Uiso 1 1 calc R U . . .
H31C H 1.007275 0.152863 0.694084 0.057 Uiso 1 1 calc R U . . .
C67 C 0.81515(15) 0.56298(13) 0.85110(8) 0.0390(4) Uani 1 1 d . . . . .
H67 H 0.788302 0.497090 0.866192 0.047 Uiso 1 1 calc R U . . .
C32 C 0.96825(14) -0.06017(13) 0.65448(9) 0.0388(4) Uani 1 1 d . . . . .
H32A H 0.909620 -0.076808 0.638259 0.058 Uiso 1 1 calc R U . . .
H32B H 0.982230 -0.105200 0.697560 0.058 Uiso 1 1 calc R U . . .
H32C H 1.031788 -0.072781 0.624647 0.058 Uiso 1 1 calc R U . . .
C48 C 0.88055(14) -0.02597(14) 0.83811(9) 0.0399(4) Uani 1 1 d . . . . .
H48A H 0.930761 -0.047288 0.802566 0.060 Uiso 1 1 calc R U . . .
H48B H 0.809240 0.000622 0.823050 0.060 Uiso 1 1 calc R U . . .
H48C H 0.881122 -0.086938 0.874526 0.060 Uiso 1 1 calc R U . . .
C24 C 0.97120(15) 0.19732(15) 0.48223(8) 0.0410(4) Uani 1 1 d . . . . .
H24 H 1.026129 0.197363 0.448104 0.049 Uiso 1 1 calc R U . . .
C7 C 0.44924(13) 0.15783(14) 0.60524(9) 0.0377(4) Uani 1 1 d . . . . .
H7 H 0.521043 0.173507 0.595814 0.045 Uiso 1 1 calc R U . . .
C3 C 0.33461(14) 0.09492(16) 0.70340(10) 0.0457(4) Uani 1 1 d . . . . .
H3 H 0.283808 0.099699 0.674414 0.055 Uiso 1 1 calc R U . . .
C50 C 0.62227(15) 0.31775(14) 0.96798(9) 0.0420(4) Uani 1 1 d . . . . .
H50 H 0.609283 0.350190 0.921442 0.050 Uiso 1 1 calc R U . . .
C27 C 0.68256(15) 0.33667(15) 0.50720(9) 0.0419(4) Uani 1 1 d . . . . .
H27 H 0.637282 0.332743 0.549143 0.050 Uiso 1 1 calc R U . . .
C40 C 0.35419(14) 0.39194(16) 0.72528(10) 0.0452(4) Uani 1 1 d . . . . .
H40A H 0.367592 0.318547 0.721096 0.068 Uiso 1 1 calc R U . . .
H40B H 0.319183 0.438931 0.687561 0.068 Uiso 1 1 calc R U . . .
H40C H 0.308475 0.400870 0.764937 0.068 Uiso 1 1 calc R U . . .
C72 C 1.08451(16) 0.34711(15) 0.63820(11) 0.0488(5) Uani 1 1 d . . . . .
H72A H 1.111956 0.404489 0.608767 0.073 Uiso 1 1 calc R U . . .
H72B H 1.092468 0.289201 0.616154 0.073 Uiso 1 1 calc R U . . .
H72C H 1.124175 0.321544 0.676984 0.073 Uiso 1 1 calc R U . . .
C5 C 0.38517(15) 0.05274(16) 0.81156(10) 0.0455(4) Uani 1 1 d . . . . .
H5 H 0.369101 0.029123 0.856786 0.055 Uiso 1 1 calc R U . . .
C51 C 0.51506(16) 0.30653(16) 1.00490(10) 0.0504(5) Uani 1 1 d . . . . .
H51A H 0.491721 0.250765 0.992565 0.076 Uiso 1 1 calc R U . . .
H51B H 0.462589 0.373487 0.993949 0.076 Uiso 1 1 calc R U . . .
H51C H 0.522505 0.288194 1.051713 0.076 Uiso 1 1 calc R U . . .
C71 C 0.90398(17) 0.42318(16) 0.59853(10) 0.0486(5) Uani 1 1 d . . . . .
H71A H 0.828474 0.444826 0.611920 0.073 Uiso 1 1 calc R U . . .
H71B H 0.915656 0.364577 0.576582 0.073 Uiso 1 1 calc R U . . .
H71C H 0.927149 0.482860 0.568745 0.073 Uiso 1 1 calc R U . . .
C20 C 0.75487(17) -0.27898(14) 0.57911(10) 0.0459(4) Uani 1 1 d . . . . .
H20A H 0.796258 -0.333697 0.611435 0.069 Uiso 1 1 calc R U . . .
H20B H 0.794732 -0.274797 0.536476 0.069 Uiso 1 1 calc R U . . .
H20C H 0.687561 -0.296676 0.577109 0.069 Uiso 1 1 calc R U . . .
C69 C 0.88729(19) 0.56501(16) 0.90148(9) 0.0505(5) Uani 1 1 d . . . . .
H69A H 0.950275 0.506806 0.901801 0.076 Uiso 1 1 calc R U . . .
H69B H 0.848839 0.557199 0.944572 0.076 Uiso 1 1 calc R U . . .
H69C H 0.908784 0.632315 0.890207 0.076 Uiso 1 1 calc R U . . .
C39 C 0.41288(15) 0.45843(16) 0.84071(9) 0.0468(4) Uani 1 1 d . . . . .
H39A H 0.396369 0.531812 0.845360 0.070 Uiso 1 1 calc R U . . .
H39B H 0.449513 0.412281 0.878061 0.070 Uiso 1 1 calc R U . . .
H39C H 0.347094 0.437918 0.838665 0.070 Uiso 1 1 calc R U . . .
C4 C 0.31121(15) 0.06322(18) 0.76913(11) 0.0532(5) Uani 1 1 d . . . . .
H4 H 0.244076 0.048609 0.785140 0.064 Uiso 1 1 calc R U . . .
C60 C 1.23880(16) 0.25450(17) 0.97230(11) 0.0509(5) Uani 1 1 d . . . . .
H60A H 1.220209 0.249476 1.018938 0.076 Uiso 1 1 calc R U . . .
H60B H 1.271968 0.314197 0.954539 0.076 Uiso 1 1 calc R U . . .
H60C H 1.288421 0.189105 0.965315 0.076 Uiso 1 1 calc R U . . .
C8 C 0.36845(16) 0.25962(17) 0.57929(10) 0.0517(5) Uani 1 1 d . . . . .
H8A H 0.297393 0.245918 0.586232 0.078 Uiso 1 1 calc R U . . .
H8B H 0.385836 0.284181 0.532752 0.078 Uiso 1 1 calc R U . . .
H8C H 0.370420 0.313906 0.602271 0.078 Uiso 1 1 calc R U . . .
C9 C 0.44832(16) 0.07195(18) 0.56972(11) 0.0508(5) Uani 1 1 d . . . . .
H9A H 0.501432 0.007923 0.586218 0.076 Uiso 1 1 calc R U . . .
H9B H 0.464843 0.096652 0.523096 0.076 Uiso 1 1 calc R U . . .
H9C H 0.378084 0.056274 0.577092 0.076 Uiso 1 1 calc R U . . .
C68 C 0.71944(17) 0.65712(16) 0.84647(11) 0.0516(5) Uani 1 1 d . . . . .
H68A H 0.743736 0.722915 0.832747 0.077 Uiso 1 1 calc R U . . .
H68B H 0.679524 0.654897 0.889024 0.077 Uiso 1 1 calc R U . . .
H68C H 0.673767 0.653843 0.814690 0.077 Uiso 1 1 calc R U . . .
C28 C 0.6891(2) 0.45153(17) 0.48109(12) 0.0599(6) Uani 1 1 d . . . . .
H28A H 0.725491 0.472989 0.510930 0.090 Uiso 1 1 calc R U . . .
H28B H 0.617446 0.496635 0.477299 0.090 Uiso 1 1 calc R U . . .
H28C H 0.728482 0.458681 0.438286 0.090 Uiso 1 1 calc R U . . .
C11 C 0.52274(19) 0.1496(2) 0.87788(12) 0.0630(6) Uani 1 1 d . . . . .
H11A H 0.510346 0.219591 0.848734 0.094 Uiso 1 1 calc R U . . .
H11B H 0.576362 0.143885 0.907159 0.094 Uiso 1 1 calc R U . . .
H11C H 0.456588 0.139491 0.903422 0.094 Uiso 1 1 calc R U . . .
C52 C 0.6662(2) 0.39310(17) 0.99354(14) 0.0679(7) Uani 1 1 d . . . . .
H52A H 0.678467 0.364076 1.039449 0.102 Uiso 1 1 calc R U . . .
H52B H 0.615250 0.461608 0.988952 0.102 Uiso 1 1 calc R U . . .
H52C H 0.733116 0.402218 0.968692 0.102 Uiso 1 1 calc R U . . .
C29 C 0.62826(19) 0.3021(2) 0.46007(13) 0.0637(6) Uani 1 1 d . . . . .
H29A H 0.672637 0.302067 0.419094 0.096 Uiso 1 1 calc R U . . .
H29B H 0.559462 0.351163 0.451913 0.096 Uiso 1 1 calc R U . . .
H29C H 0.617825 0.230821 0.478941 0.096 Uiso 1 1 calc R U . . .
C12 C 0.5857(2) -0.04468(19) 0.88193(12) 0.0641(6) Uani 1 1 d . . . . .
H12A H 0.521687 -0.057029 0.909307 0.096 Uiso 1 1 calc R U . . .
H12B H 0.641670 -0.050091 0.909486 0.096 Uiso 1 1 calc R U . . .
H12C H 0.609253 -0.097616 0.855263 0.096 Uiso 1 1 calc R U . . .
C75 C 0.3384(3) 0.7594(2) 0.75972(15) 0.0828(9) Uani 1 1 d . . . . .
C74 C 0.2094(5) 0.6635(4) 0.7613(3) 0.157(3) Uani 1 1 d . . . . .
H74 H 0.183418 0.618308 0.742761 0.189 Uiso 1 1 calc R U . . .
C73 C 0.2996(4) 0.6938(3) 0.73411(19) 0.1255(19) Uani 1 1 d . . . . .
H73 H 0.336129 0.669353 0.697047 0.151 Uiso 1 1 calc R U . . .
C78 C 0.2834(3) 0.7909(2) 0.81373(14) 0.0749(7) Uani 1 1 d . . . . .
H78 H 0.309095 0.835452 0.833015 0.090 Uiso 1 1 calc R U . . .
C77 C 0.1934(3) 0.7602(3) 0.8404(2) 0.1062(12) Uani 1 1 d . . . . .
H77 H 0.156712 0.783849 0.877653 0.127 Uiso 1 1 calc R U . . .
C76 C 0.1557(3) 0.6966(3) 0.8144(4) 0.158(3) Uani 1 1 d . . . . .
H76 H 0.092517 0.675127 0.832994 0.190 Uiso 1 1 calc R U . . .
C79 C 0.4396(4) 0.7910(3) 0.7303(3) 0.181(3) Uani 1 1 d . . . . .
H79A H 0.500022 0.732216 0.743322 0.271 Uiso 1 1 calc R U . . .
H79B H 0.445032 0.852508 0.745482 0.271 Uiso 1 1 calc R U . . .
H79C H 0.439710 0.808842 0.682855 0.271 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
Al1 Al2 2.5484(6) . ?
Al1 N2 1.9421(13) . ?
Al1 N1 1.9568(13) . ?
Al1 C36 2.0225(16) . ?
Al2 N4 1.9588(13) . ?
Al2 N3 1.9484(13) . ?
Al2 C33 2.0165(17) . ?
N4 C53 1.3404(19) . ?
N4 C41 1.4303(19) . ?
N2 C13 1.3414(19) . ?
N2 C1 1.4274(18) . ?
N1 C13 1.3383(19) . ?
N1 C21 1.4292(18) . ?
N3 C53 1.345(2) . ?
N3 C61 1.4307(18) . ?
C53 C54 1.482(2) . ?
C13 C14 1.479(2) . ?
C14 C19 1.398(2) . ?
C14 C15 1.396(2) . ?
C66 C61 1.409(2) . ?
C66 C65 1.397(2) . ?
C66 C70 1.517(2) . ?
C54 C55 1.396(2) . ?
C54 C59 1.396(2) . ?
C41 C46 1.401(2) . ?
C41 C42 1.410(2) . ?
C61 C62 1.409(2) . ?
C21 C26 1.401(2) . ?
C21 C22 1.417(2) . ?
C1 C2 1.407(2) . ?
C1 C6 1.408(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.386(2) . ?
C26 C30 1.524(2) . ?
C26 C25 1.397(2) . ?
C36 H36 1.0000 . ?
C36 C35 1.519(2) . ?
C36 C37 1.501(2) . ?
C62 C63 1.397(2) . ?
C62 C67 1.520(2) . ?
C22 C23 1.393(2) . ?
C22 C27 1.519(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.383(2) . ?
C16 C17 1.396(2) . ?
C46 C47 1.522(2) . ?
C46 C45 1.398(2) . ?
C30 H30 1.0000 . ?
C30 C31 1.532(2) . ?
C30 C32 1.536(2) . ?
C42 C43 1.394(2) . ?
C42 C50 1.524(2) . ?
C33 H33 1.0000 . ?
C33 C38 1.501(2) . ?
C33 C34 1.509(2) . ?
C65 H65 0.9500 . ?
C65 C64 1.375(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(3) . ?
C35 C34 1.341(3) . ?
C35 C40 1.506(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.384(2) . ?
C15 H15 0.9500 . ?
C47 H47 1.0000 . ?
C47 C49 1.525(2) . ?
C47 C48 1.533(2) . ?
C17 C18 1.392(2) . ?
C17 C20 1.506(2) . ?
C18 H18 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.381(2) . ?
C57 C56 1.389(3) . ?
C57 C58 1.392(3) . ?
C57 C60 1.508(2) . ?
C45 H45 0.9500 . ?
C45 C44 1.376(2) . ?
C56 H56 0.9500 . ?
C2 C7 1.518(3) . ?
C2 C3 1.399(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(2) . ?
C6 C10 1.511(2) . ?
C6 C5 1.396(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.343(2) . ?
C59 H59 0.9500 . ?
C59 C58 1.385(2) . ?
C38 H38 0.9500 . ?
C44 H44 0.9500 . ?
C64 H64 0.9500 . ?
C34 C39 1.509(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.383(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C72 1.532(2) . ?
C70 C71 1.522(3) . ?
C58 H58 0.9500 . ?
C10 H10 1.0000 . ?
C10 C11 1.523(3) . ?
C10 C12 1.524(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C67 H67 1.0000 . ?
C67 C69 1.536(3) . ?
C67 C68 1.530(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C24 H24 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.532(3) . ?
C7 C9 1.530(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(3) . ?
C50 H50 1.0000 . ?
C50 C51 1.537(2) . ?
C50 C52 1.520(3) . ?
C27 H27 1.0000 . ?
C27 C28 1.527(3) . ?
C27 C29 1.526(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.375(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C4 H4 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C75 C73 1.369(6) . ?
C75 C78 1.369(4) . ?
C75 C79 1.505(5) . ?
C74 H74 0.9500 . ?
C74 C73 1.357(8) . ?
C74 C76 1.357(8) . ?
C73 H73 0.9500 . ?
C78 H78 0.9500 . ?
C78 C77 1.354(5) . ?
C77 H77 0.9500 . ?
C77 C76 1.343(6) . ?
C76 H76 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 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
N2 Al1 Al2 132.38(4) . . ?
N2 Al1 N1 68.14(5) . . ?
N2 Al1 C36 113.96(6) . . ?
N1 Al1 Al2 130.66(4) . . ?
N1 Al1 C36 120.67(6) . . ?
C36 Al1 Al2 93.19(5) . . ?
N4 Al2 Al1 132.41(4) . . ?
N4 Al2 C33 121.33(6) . . ?
N3 Al2 Al1 131.30(4) . . ?
N3 Al2 N4 68.34(5) . . ?
N3 Al2 C33 109.79(6) . . ?
C33 Al2 Al1 94.34(5) . . ?
C53 N4 Al2 90.81(9) . . ?
C53 N4 C41 125.14(13) . . ?
C41 N4 Al2 142.25(10) . . ?
C13 N2 Al1 91.56(9) . . ?
C13 N2 C1 126.24(12) . . ?
C1 N2 Al1 138.05(10) . . ?
C13 N1 Al1 91.02(9) . . ?
C13 N1 C21 124.74(12) . . ?
C21 N1 Al1 144.02(10) . . ?
C53 N3 Al2 91.12(9) . . ?
C53 N3 C61 125.65(13) . . ?
C61 N3 Al2 139.35(10) . . ?
N4 C53 N3 109.64(13) . . ?
N4 C53 C54 126.18(14) . . ?
N3 C53 C54 124.15(13) . . ?
N2 C13 C14 124.28(13) . . ?
N1 C13 N2 109.19(13) . . ?
N1 C13 C14 126.44(13) . . ?
C19 C14 C13 118.92(14) . . ?
C15 C14 C13 122.32(14) . . ?
C15 C14 C19 118.76(14) . . ?
C61 C66 C70 122.58(13) . . ?
C65 C66 C61 118.88(14) . . ?
C65 C66 C70 118.53(14) . . ?
C55 C54 C53 121.89(14) . . ?
C59 C54 C53 119.56(14) . . ?
C59 C54 C55 118.55(15) . . ?
C46 C41 N4 121.20(13) . . ?
C46 C41 C42 120.49(14) . . ?
C42 C41 N4 118.24(13) . . ?
C66 C61 N3 119.07(13) . . ?
C66 C61 C62 120.14(13) . . ?
C62 C61 N3 120.62(14) . . ?
C26 C21 N1 121.83(13) . . ?
C26 C21 C22 121.11(14) . . ?
C22 C21 N1 117.04(14) . . ?
C2 C1 N2 121.10(14) . . ?
C2 C1 C6 120.85(14) . . ?
C6 C1 N2 117.65(14) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.40(15) . . ?
C18 C19 H19 119.8 . . ?
C21 C26 C30 123.42(13) . . ?
C25 C26 C21 117.91(15) . . ?
C25 C26 C30 118.67(15) . . ?
Al1 C36 H36 112.5 . . ?
C35 C36 Al1 104.69(11) . . ?
C35 C36 H36 112.5 . . ?
C37 C36 Al1 104.02(11) . . ?
C37 C36 H36 112.5 . . ?
C37 C36 C35 109.97(14) . . ?
C61 C62 C67 123.36(14) . . ?
C63 C62 C61 118.45(15) . . ?
C63 C62 C67 118.19(14) . . ?
C21 C22 C27 122.26(14) . . ?
C23 C22 C21 118.29(16) . . ?
C23 C22 C27 119.45(15) . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.33(15) . . ?
C17 C16 H16 119.3 . . ?
C41 C46 C47 123.96(14) . . ?
C45 C46 C41 118.19(14) . . ?
C45 C46 C47 117.84(14) . . ?
C26 C30 H30 108.1 . . ?
C26 C30 C31 111.35(13) . . ?
C26 C30 C32 111.75(13) . . ?
C31 C30 H30 108.1 . . ?
C31 C30 C32 109.34(14) . . ?
C32 C30 H30 108.1 . . ?
C41 C42 C50 121.33(14) . . ?
C43 C42 C41 118.73(15) . . ?
C43 C42 C50 119.93(15) . . ?
Al2 C33 H33 112.6 . . ?
C38 C33 Al2 95.31(10) . . ?
C38 C33 H33 112.6 . . ?
C38 C33 C34 110.12(14) . . ?
C34 C33 Al2 112.58(11) . . ?
C34 C33 H33 112.6 . . ?
C66 C65 H65 119.3 . . ?
C64 C65 C66 121.40(15) . . ?
C64 C65 H65 119.3 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.19(16) . . ?
C24 C23 H23 119.4 . . ?
C34 C35 C36 119.62(15) . . ?
C34 C35 C40 124.77(16) . . ?
C40 C35 C36 115.61(15) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.42(16) . . ?
C56 C55 H55 119.8 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.27(14) . . ?
C16 C15 H15 119.9 . . ?
C46 C47 H47 108.3 . . ?
C46 C47 C49 110.85(14) . . ?
C46 C47 C48 110.21(13) . . ?
C49 C47 H47 108.3 . . ?
C49 C47 C48 110.71(14) . . ?
C48 C47 H47 108.3 . . ?
C16 C17 C20 121.03(16) . . ?
C18 C17 C16 118.07(15) . . ?
C18 C17 C20 120.90(16) . . ?
C19 C18 C17 121.17(15) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C62 C63 H63 119.2 . . ?
C64 C63 C62 121.69(15) . . ?
C64 C63 H63 119.2 . . ?
C56 C57 C58 117.99(16) . . ?
C56 C57 C60 120.96(17) . . ?
C58 C57 C60 121.05(17) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 C46 121.69(16) . . ?
C44 C45 H45 119.2 . . ?
C55 C56 C57 121.33(16) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
C1 C2 C7 123.95(14) . . ?
C3 C2 C1 117.92(16) . . ?
C3 C2 C7 118.12(16) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.06(15) . . ?
C44 C43 H43 119.5 . . ?
C1 C6 C10 122.16(14) . . ?
C5 C6 C1 118.46(16) . . ?
C5 C6 C10 119.37(16) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 119.94(15) . . ?
C38 C37 H37 120.0 . . ?
C54 C59 H59 119.8 . . ?
C58 C59 C54 120.32(16) . . ?
C58 C59 H59 119.8 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 119.93(15) . . ?
C37 C38 H38 120.0 . . ?
C45 C44 C43 119.64(15) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C65 C64 C63 119.43(14) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C33 C34 C39 115.21(15) . . ?
C35 C34 C33 119.78(15) . . ?
C35 C34 C39 125.00(16) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 C26 121.65(17) . . ?
C24 C25 H25 119.2 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C66 C70 H70 107.9 . . ?
C66 C70 C72 111.99(14) . . ?
C66 C70 C71 111.02(14) . . ?
C72 C70 H70 107.9 . . ?
C71 C70 H70 107.9 . . ?
C71 C70 C72 109.91(16) . . ?
C57 C58 H58 119.3 . . ?
C59 C58 C57 121.34(16) . . ?
C59 C58 H58 119.3 . . ?
C6 C10 H10 107.5 . . ?
C6 C10 C11 110.74(16) . . ?
C6 C10 C12 112.48(16) . . ?
C11 C10 H10 107.5 . . ?
C11 C10 C12 110.91(19) . . ?
C12 C10 H10 107.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C62 C67 H67 107.8 . . ?
C62 C67 C69 110.91(15) . . ?
C62 C67 C68 111.65(15) . . ?
C69 C67 H67 107.8 . . ?
C68 C67 H67 107.8 . . ?
C68 C67 C69 110.64(16) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C23 C24 C25 119.83(15) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C2 C7 H7 107.6 . . ?
C2 C7 C8 111.95(15) . . ?
C2 C7 C9 111.36(15) . . ?
C8 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C9 C7 C8 110.50(16) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.62(18) . . ?
C4 C3 H3 119.2 . . ?
C42 C50 H50 107.5 . . ?
C42 C50 C51 112.20(15) . . ?
C51 C50 H50 107.5 . . ?
C52 C50 C42 112.13(17) . . ?
C52 C50 H50 107.5 . . ?
C52 C50 C51 109.76(16) . . ?
C22 C27 H27 107.7 . . ?
C22 C27 C28 112.09(16) . . ?
C22 C27 C29 111.72(17) . . ?
C28 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C29 C27 C28 109.66(17) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.24(18) . . ?
C4 C5 H5 119.4 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.87(17) . . ?
C5 C4 H4 120.1 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
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 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C73 C75 C79 120.3(4) . . ?
C78 C75 C73 117.2(4) . . ?
C78 C75 C79 122.4(4) . . ?
C73 C74 H74 119.4 . . ?
C76 C74 H74 119.4 . . ?
C76 C74 C73 121.2(4) . . ?
C75 C73 H73 119.8 . . ?
C74 C73 C75 120.5(4) . . ?
C74 C73 H73 119.8 . . ?
C75 C78 H78 119.1 . . ?
C77 C78 C75 121.7(3) . . ?
C77 C78 H78 119.1 . . ?
C78 C77 H77 119.8 . . ?
C76 C77 C78 120.4(4) . . ?
C76 C77 H77 119.8 . . ?
C74 C76 H76 120.6 . . ?
C77 C76 C74 118.9(4) . . ?
C77 C76 H76 120.6 . . ?
C75 C79 H79A 109.5 . . ?
C75 C79 H79B 109.5 . . ?
C75 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 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 N2 C13 N1 -2.75(12) . . . . ?
Al1 N2 C13 C14 173.87(13) . . . . ?
Al1 N2 C1 C2 94.61(19) . . . . ?
Al1 N2 C1 C6 -78.2(2) . . . . ?
Al1 N1 C13 N2 2.72(12) . . . . ?
Al1 N1 C13 C14 -173.80(14) . . . . ?
Al1 N1 C21 C26 99.07(19) . . . . ?
Al1 N1 C21 C22 -79.6(2) . . . . ?
Al1 C36 C35 C34 76.11(17) . . . . ?
Al1 C36 C35 C40 -104.61(15) . . . . ?
Al1 C36 C37 C38 -77.18(17) . . . . ?
Al2 N4 C53 N3 2.70(12) . . . . ?
Al2 N4 C53 C54 -175.45(13) . . . . ?
Al2 N4 C41 C46 91.5(2) . . . . ?
Al2 N4 C41 C42 -85.5(2) . . . . ?
Al2 N3 C53 N4 -2.71(12) . . . . ?
Al2 N3 C53 C54 175.48(13) . . . . ?
Al2 N3 C61 C66 -86.0(2) . . . . ?
Al2 N3 C61 C62 89.17(19) . . . . ?
Al2 C33 C38 C37 80.79(16) . . . . ?
Al2 C33 C34 C35 -70.22(18) . . . . ?
Al2 C33 C34 C39 110.66(14) . . . . ?
N4 C53 C54 C55 -36.9(2) . . . . ?
N4 C53 C54 C59 143.07(16) . . . . ?
N4 C41 C46 C47 -3.1(2) . . . . ?
N4 C41 C46 C45 178.24(14) . . . . ?
N4 C41 C42 C43 -178.44(14) . . . . ?
N4 C41 C42 C50 2.8(2) . . . . ?
N2 C13 C14 C19 -35.7(2) . . . . ?
N2 C13 C14 C15 145.45(15) . . . . ?
N2 C1 C2 C7 7.5(2) . . . . ?
N2 C1 C2 C3 -171.06(15) . . . . ?
N2 C1 C6 C10 -7.6(2) . . . . ?
N2 C1 C6 C5 170.88(15) . . . . ?
N1 C13 C14 C19 140.37(16) . . . . ?
N1 C13 C14 C15 -38.5(2) . . . . ?
N1 C21 C26 C30 0.4(2) . . . . ?
N1 C21 C26 C25 179.91(14) . . . . ?
N1 C21 C22 C23 180.00(13) . . . . ?
N1 C21 C22 C27 -0.8(2) . . . . ?
N3 C53 C54 C55 145.24(15) . . . . ?
N3 C53 C54 C59 -34.8(2) . . . . ?
N3 C61 C62 C63 -175.46(15) . . . . ?
N3 C61 C62 C67 4.7(2) . . . . ?
C53 N4 C41 C46 -68.1(2) . . . . ?
C53 N4 C41 C42 114.84(17) . . . . ?
C53 N3 C61 C66 123.22(16) . . . . ?
C53 N3 C61 C62 -61.6(2) . . . . ?
C53 C54 C55 C56 -177.79(14) . . . . ?
C53 C54 C59 C58 179.51(15) . . . . ?
C13 N2 C1 C2 -55.4(2) . . . . ?
C13 N2 C1 C6 131.82(16) . . . . ?
C13 N1 C21 C26 -73.7(2) . . . . ?
C13 N1 C21 C22 107.67(17) . . . . ?
C13 C14 C19 C18 -178.58(14) . . . . ?
C13 C14 C15 C16 179.52(14) . . . . ?
C14 C19 C18 C17 -1.0(3) . . . . ?
C66 C61 C62 C63 -0.3(2) . . . . ?
C66 C61 C62 C67 179.83(16) . . . . ?
C66 C65 C64 C63 0.2(3) . . . . ?
C54 C55 C56 C57 -2.0(2) . . . . ?
C54 C59 C58 C57 -1.5(3) . . . . ?
C41 N4 C53 N3 170.38(13) . . . . ?
C41 N4 C53 C54 -7.8(2) . . . . ?
C41 C46 C47 C49 118.58(17) . . . . ?
C41 C46 C47 C48 -118.51(17) . . . . ?
C41 C46 C45 C44 1.6(3) . . . . ?
C41 C42 C43 C44 -0.9(3) . . . . ?
C41 C42 C50 C51 145.35(17) . . . . ?
C41 C42 C50 C52 -90.6(2) . . . . ?
C61 N3 C53 N4 158.72(14) . . . . ?
C61 N3 C53 C54 -23.1(2) . . . . ?
C61 C66 C65 C64 -0.2(3) . . . . ?
C61 C66 C70 C72 -127.14(17) . . . . ?
C61 C66 C70 C71 109.59(17) . . . . ?
C61 C62 C63 C64 0.3(3) . . . . ?
C61 C62 C67 C69 116.44(17) . . . . ?
C61 C62 C67 C68 -119.66(18) . . . . ?
C21 N1 C13 N2 178.46(13) . . . . ?
C21 N1 C13 C14 1.9(2) . . . . ?
C21 C26 C30 C31 -121.30(16) . . . . ?
C21 C26 C30 C32 116.10(16) . . . . ?
C21 C26 C25 C24 0.9(2) . . . . ?
C21 C22 C23 C24 -0.6(2) . . . . ?
C21 C22 C27 C28 125.49(18) . . . . ?
C21 C22 C27 C29 -110.97(19) . . . . ?
C1 N2 C13 N1 157.72(14) . . . . ?
C1 N2 C13 C14 -25.7(2) . . . . ?
C1 C2 C7 C8 -117.53(18) . . . . ?
C1 C2 C7 C9 118.20(18) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C1 C6 C10 C11 109.29(19) . . . . ?
C1 C6 C10 C12 -125.98(18) . . . . ?
C1 C6 C5 C4 0.4(3) . . . . ?
C19 C14 C15 C16 0.6(2) . . . . ?
C26 C21 C22 C23 1.3(2) . . . . ?
C26 C21 C22 C27 -179.52(15) . . . . ?
C26 C25 C24 C23 -0.2(3) . . . . ?
C36 C35 C34 C33 0.5(2) . . . . ?
C36 C35 C34 C39 179.49(16) . . . . ?
C36 C37 C38 C33 0.8(2) . . . . ?
C62 C63 C64 C65 -0.2(3) . . . . ?
C22 C21 C26 C30 179.04(14) . . . . ?
C22 C21 C26 C25 -1.5(2) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C16 C17 C18 C19 0.6(2) . . . . ?
C46 C41 C42 C43 4.5(2) . . . . ?
C46 C41 C42 C50 -174.22(16) . . . . ?
C46 C45 C44 C43 1.9(3) . . . . ?
C30 C26 C25 C24 -179.58(15) . . . . ?
C42 C41 C46 C47 173.81(14) . . . . ?
C42 C41 C46 C45 -4.8(2) . . . . ?
C42 C43 C44 C45 -2.3(3) . . . . ?
C65 C66 C61 N3 175.50(15) . . . . ?
C65 C66 C61 C62 0.3(2) . . . . ?
C65 C66 C70 C72 53.9(2) . . . . ?
C65 C66 C70 C71 -69.4(2) . . . . ?
C23 C22 C27 C28 -55.4(2) . . . . ?
C23 C22 C27 C29 68.2(2) . . . . ?
C35 C36 C37 C38 34.5(2) . . . . ?
C55 C54 C59 C58 -0.5(2) . . . . ?
C15 C14 C19 C18 0.3(2) . . . . ?
C15 C16 C17 C18 0.3(2) . . . . ?
C15 C16 C17 C20 -179.75(16) . . . . ?
C47 C46 C45 C44 -177.13(16) . . . . ?
C17 C16 C15 C14 -1.0(2) . . . . ?
C63 C62 C67 C69 -63.4(2) . . . . ?
C63 C62 C67 C68 60.5(2) . . . . ?
C45 C46 C47 C49 -62.80(19) . . . . ?
C45 C46 C47 C48 60.1(2) . . . . ?
C56 C57 C58 C59 1.7(3) . . . . ?
C2 C1 C6 C10 179.55(15) . . . . ?
C2 C1 C6 C5 -1.9(2) . . . . ?
C2 C3 C4 C5 -2.0(3) . . . . ?
C43 C42 C50 C51 -33.4(2) . . . . ?
C43 C42 C50 C52 90.7(2) . . . . ?
C6 C1 C2 C7 -179.99(15) . . . . ?
C6 C1 C2 C3 1.5(2) . . . . ?
C6 C5 C4 C3 1.6(3) . . . . ?
C37 C36 C35 C34 -35.1(2) . . . . ?
C37 C36 C35 C40 144.19(15) . . . . ?
C59 C54 C55 C56 2.3(2) . . . . ?
C38 C33 C34 C35 34.8(2) . . . . ?
C38 C33 C34 C39 -144.33(15) . . . . ?
C34 C33 C38 C37 -35.6(2) . . . . ?
C25 C26 C30 C31 59.21(19) . . . . ?
C25 C26 C30 C32 -63.38(19) . . . . ?
C70 C66 C61 N3 -3.5(2) . . . . ?
C70 C66 C61 C62 -178.72(15) . . . . ?
C70 C66 C65 C64 178.83(16) . . . . ?
C58 C57 C56 C55 0.0(3) . . . . ?
C10 C6 C5 C4 178.95(18) . . . . ?
C67 C62 C63 C64 -179.86(17) . . . . ?
C7 C2 C3 C4 -178.11(18) . . . . ?
C3 C2 C7 C8 61.0(2) . . . . ?
C3 C2 C7 C9 -63.3(2) . . . . ?
C50 C42 C43 C44 177.82(17) . . . . ?
C27 C22 C23 C24 -179.75(16) . . . . ?
C40 C35 C34 C33 -178.76(16) . . . . ?
C40 C35 C34 C39 0.3(3) . . . . ?
C5 C6 C10 C11 -69.2(2) . . . . ?
C5 C6 C10 C12 55.5(2) . . . . ?
C20 C17 C18 C19 -179.26(16) . . . . ?
C60 C57 C56 C55 -179.52(16) . . . . ?
C60 C57 C58 C59 -178.74(17) . . . . ?
C75 C78 C77 C76 0.5(6) . . . . ?
C73 C75 C78 C77 -1.1(5) . . . . ?
C73 C74 C76 C77 -0.2(7) . . . . ?
C78 C75 C73 C74 1.0(5) . . . . ?
C78 C77 C76 C74 0.2(7) . . . . ?
C76 C74 C73 C75 -0.4(7) . . . . ?
C79 C75 C73 C74 178.7(4) . . . . ?
C79 C75 C78 C77 -178.8(4) . . . . ?

_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 1.272
_oxdiff_exptl_absorpt_empirical_full_min 0.819
####################################################################### 
# 
# 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_exp_542_auto
_database_code_depnum_ccdc_archive 'CCDC 2365637'
loop_
_audit_author_name
_audit_author_address
'Imogen Squire'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;
_audit_creation_date             2023-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H92 Al2 N4, C6 H9.913'
_chemical_formula_sum            'C78 H101.91 Al2 N4'
_chemical_formula_weight         1149.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C78 H106 Al2 N4'
_chemical_oxdiff_usercomment     
'IS088 batch of p-xylene crystals, slow evap from hexane'
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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.1421(3)
_cell_length_b                   16.4913(2)
_cell_length_c                   19.8962(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.4350(10)
_cell_angle_gamma                90
_cell_volume                     7066.32(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27917
_cell_measurement_temperature    150.05(12)
_cell_measurement_theta_max      78.4040
_cell_measurement_theta_min      3.3660
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.828
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-11 7 0 0.0441
-1 1 -12 0.1345
-2 1 13 0.1387
9 8 0 0.0266
-9 8 2 0.0451
3 10 1 0.0412
-5 6 11 0.1159
2 2 12 0.1311
11 -6 1 0.0457
-11 7 2 0.0428
-6 -9 -2 0.0636
8 -5 -10 0.0907
11 -7 0 0.0422
10 -7 1 0.0452
6 4 -12 0.1178
-9 -8 -1 0.0523
12 -6 0 0.0419

_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.087
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
-10.6823 7.0005 0.4492 -0.0060 0.1383 -0.9904
-0.6791 0.7146 -12.3797 -0.0272 0.9962 -0.0827
-1.5721 0.7540 12.7844 0.0266 -0.9917 -0.1255
9.0739 8.1980 -0.3410 -0.9910 -0.1315 -0.0264
-9.2411 8.1977 2.1547 -0.1548 -0.0226 -0.9877
3.0822 10.3939 0.7154 -0.8719 -0.1166 -0.4756
-4.7164 5.7756 10.7256 -0.1850 -0.7789 -0.5992
2.4898 1.7956 11.6735 -0.2325 -0.9723 0.0236
11.0440 -6.1774 1.1746 -0.0675 -0.2742 0.9593
-10.5015 7.3095 2.2315 -0.0348 -0.0069 -0.9994
-6.1788 -9.3353 -1.6596 0.9379 0.2429 0.2477
8.2578 -4.8559 -10.2814 -0.0408 0.6834 0.7289
10.6247 -7.0361 -0.3680 0.0111 -0.1437 0.9896
10.2982 -6.9133 1.1680 0.0183 -0.2606 0.9653
5.5941 4.3275 -11.5661 -0.5670 0.8234 0.0253
-8.9263 -8.0870 -0.7700 0.9757 0.2173 0.0271
11.7904 -5.8173 -0.2189 -0.1277 -0.1761 0.9761

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            84705
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.045
_diffrn_reflns_theta_min         3.375
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.05(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  25.00   0.50    5.00    --  -42.00  56.00  90.00   72
  2  ω    -52.00 -26.00   0.50    5.00    --  -42.00  56.00  90.00   52
  3  ω   -111.00 -71.00   0.50    5.00    --  -42.00 -56.00 -51.00   80
  4  ω    -63.00 -28.00   0.50    5.00    --  -42.00 -56.00 -51.00   70
  5  ω     34.00  68.00   0.50    5.00    --   48.48  56.00  90.00   68
  6  ω    141.00 167.00   0.50    5.00    --  100.18  56.00  90.00   52
  7  ω     93.00 118.00   0.50    5.00    --  100.18  56.00  90.00   50
  8  ω     43.00 125.00   0.50    5.00    --  111.08 -56.00 -51.00  164
  9  ω    -55.00 -29.00   0.50    5.00    --   14.00 155.00-156.63   52
 10  ω    -13.00  13.00   0.50    5.00    --   22.00 101.00 -65.24   52
 11  ω    -83.00 -37.00   0.50    5.00    --  -42.00 125.00 120.00   92
 12  ω    -77.00 -24.00   0.50    5.00    --  -42.00 125.00 -60.00  106
 13  ω   -116.00 -79.00   0.50    5.00    --  -42.00 -19.00   0.00   74
 14  ω    -68.00  -9.00   0.50    5.00    --  -42.00 -19.00   0.00  118
 15  ω     17.00  42.00   0.50    5.00    --   46.00  89.00-111.18   50
 16  ω     16.00  41.00   0.50    5.00    --   46.00  91.00 -11.83   50
 17  ω     15.00  41.00   0.50    5.00    --   46.00  92.00 162.64   52
 18  ω     16.00  41.00   0.50    5.00    --   46.00  91.00  68.40   50
 19  ω     44.00  71.00   0.50    5.00    --   48.48  38.00  90.00   54
 20  ω    -20.00  45.00   0.50    5.00    --   48.48 -56.00 -51.00  130
 21  ω     38.00  80.00   0.50    5.00    --   48.48-125.00-180.00   84
 22  ω     34.00  61.00   0.50    5.00    --   54.00  76.00  17.22   54
 23  ω     34.00  96.00   0.50    5.00    --   54.00  76.00  87.67  124
 24  ω     33.00  59.00   0.50    5.00    --   54.00  76.00 -68.71   52
 25  ω     36.00  72.00   0.50    5.00    --   58.00  77.00 -21.40   72
 26  ω     42.00  80.00   0.50    5.00    --   62.00  75.00  49.46   76
 27  ω     43.00  69.00   0.50    5.00    --   62.00  74.00  27.71   52
 28  ω     42.00  89.00   0.50    5.00    --   62.00  74.00 162.72   94
 29  ω     44.00  69.00   0.50    5.00    --   66.00  77.00 -98.84   50
 30  ω     78.00 130.00   0.50    5.00    --   66.00  76.00 128.07  104
 31  ω     46.00  73.00   0.50    5.00    --   66.00  76.00 128.07   54
 32  ω     44.00  72.00   0.50    5.00    --   66.00  77.00  92.71   56
 33  ω     45.00  71.00   0.50    5.00    --   66.00  75.00-174.64   52
 34  ω     45.00 127.00   0.50    5.00    --   66.00  76.00-139.74  164
 35  ω    104.00 130.00   0.50    5.00    --   66.00  75.00-174.64   52
 36  ω    105.00 130.00   0.50    5.00    --   66.00  74.00 164.96   50
 37  ω     46.00  74.00   0.50    5.00    --   66.00  74.00 164.96   56
 38  ω     98.00 132.00   0.50    5.00    --   70.00  77.00  57.09   68
 39  ω     48.00  90.00   0.50    5.00    --   70.00  77.00  57.09   84
 40  ω     93.00 119.00   0.50    5.00    --   70.00  77.00 -27.79   52
 41  ω     48.00  89.00   0.50    5.00    --   70.00  77.00 -27.79   82
 42  ω     49.00  75.00   0.50    5.00    --   70.00  75.00 -68.17   52
 43  ω     98.00 124.00   0.50    5.00    --   70.00  76.00  99.90   52
 44  ω     49.00  75.00   0.50    5.00    --   70.00  76.00  99.90   52
 45  ω     52.00 104.00   0.50    5.00    --   74.00  77.00 -18.68  104
 46  ω     65.00 150.00   0.50    5.00    --   82.00  68.00 -80.33  170
 47  ω     72.00 155.00   0.50    5.00    --   86.00  63.00  11.70  166
 48  ω    112.00 150.00   0.50    5.00    --   86.00  75.00  29.93   76
 49  ω     69.00  94.00   0.50    5.00    --   86.00  65.00 174.57   50
 50  ω     65.00  91.00   0.50    5.00    --   86.00  75.00  29.93   52
 51  ω     86.00 125.00   0.50    5.00    --  100.18  61.00-150.00   78
 52  ω     78.00 151.00   0.50    5.00    --  100.18  77.00 120.00  146
 53  ω     78.00 108.00   0.50    5.00    --  100.18  77.00 -90.00   60
 54  ω     78.00 103.00   0.50    5.00    --  100.18  77.00  60.00   50
 55  ω    137.00 163.00   0.50    5.00    --  100.18  77.00 -30.00   52
 56  ω     81.00 114.00   0.50    5.00    --  100.18  77.00 -30.00   66
 57  ω     79.00 159.00   0.50    5.00    --  100.18  77.00  30.00  160
 58  ω     78.00 104.00   0.50    5.00    --  100.18  77.00  90.00   52
 59  ω    121.00 160.00   0.50    5.00    --  100.18  77.00 -60.00   78
 60  ω     78.00 104.00   0.50    5.00    --  100.18  77.00 -60.00   52
 61  ω     87.00 122.00   0.50    5.00    --  100.18  61.00 120.00   70
 62  ω    119.00 161.00   0.50    5.00    --  100.18  77.00-120.00   84
 63  ω     78.00 106.00   0.50    5.00    --  100.18  77.00-120.00   56
 64  ω     37.00 122.00   0.50    5.00    --  100.18 -77.00 120.00  170
 65  ω    115.00 157.00   0.50    5.00    --  100.18  77.00-180.00   84
 66  ω    127.00 163.00   0.50    5.00    --  100.18  77.00  60.00   72
 67  ω     81.00 164.00   0.50    5.00    --  100.18  77.00 150.00  166
 68  ω     78.00 104.00   0.50    5.00    --  100.18  77.00-180.00   52
 69  ω     90.00 115.00   0.50    5.00    --  100.18  61.00 -30.00   50
 70  ω     85.00 111.00   0.50    5.00    --  100.18  61.00-120.00   52
 71  ω     42.00 105.00   0.50    5.00    --  100.18 -95.00 -90.00  126
 72  ω     29.00  72.00   0.50    5.00    --  100.18 -56.00 -51.00   86
 73  ω     55.00 105.00   0.50    5.00    --  100.18 -95.00  30.00  100
 74  ω     78.00 164.00   0.50    5.00    --  100.18  77.00-150.00  172
 75  ω    144.00 175.00   0.50    5.00    --  111.08  77.00 -90.00   62
 76  ω     94.00 141.00   0.50    5.00    --  111.08  77.00 -90.00   94
 77  ω     49.00 105.00   0.50    5.00    --  111.08 -95.00  90.00  112
 78  ω    100.00 136.00   0.50    5.00    --  111.08  56.00  90.00   72
 79  ω     53.00 127.00   0.50    5.00    --  111.08 -61.00-150.00  148
 80  ω     56.00  89.00   0.50    5.00    --  111.08 -95.00   0.00   66
 81  ω    141.00 173.00   0.50    5.00    --  111.08  45.00 -30.00   64
 82  ω     87.00 112.00   0.50    5.00    --  111.08-125.00 -90.00   50
 83  ω     44.00  69.00   0.50    5.00    --  111.08-125.00 -90.00   50
 84  ω     62.00 105.00   0.50    5.00    --  111.08 -95.00 150.00   86
 85  ω     80.00 105.00   0.50    5.00    --  111.08 -95.00-180.00   50
 86  ω     48.00  74.00   0.50    5.00    --  111.08 -95.00-180.00   52
 87  ω    135.00 168.00   0.50    5.00    --  111.08  77.00-120.00   66
 88  ω     96.00 131.00   0.50    5.00    --  111.08  77.00-120.00   70
 89  ω    140.00 170.00   0.50    5.00    --  111.08  56.00  90.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0455648000
_diffrn_orient_matrix_UB_12      -0.0704199000
_diffrn_orient_matrix_UB_13      0.0006324000
_diffrn_orient_matrix_UB_21      -0.0167904000
_diffrn_orient_matrix_UB_22      -0.0007620000
_diffrn_orient_matrix_UB_23      -0.0795934000
_diffrn_orient_matrix_UB_31      0.0525209000
_diffrn_orient_matrix_UB_32      -0.0613449000
_diffrn_orient_matrix_UB_33      0.0002595000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6126
_reflns_number_total             7463
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7463
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.053
_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)+(0.0637P)²+4.9722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1258
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38-C40 \\sim C38-C39
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C40) = Uanis(C39)
4. Others
 Sof(C39)=Sof(H39)=1-FVAR(1)
 Sof(H38a)=Sof(H38b)=Sof(C40)=Sof(H40)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C12(H12), C15(H15), C31(H31), C34(H34)
5.b Secondary CH2 refined with riding coordinates:
 C38(H38a,H38b)
5.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C8(H8), C9(H9), C23(H23), C20(H20), C22(H22), C10(H10), C2(H2),
 C29(H29), C27(H27), C28(H28), C40(H40), C39(H39)
5.d Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C13(H13a,H13b,H13c), C4(H4a,H4b,H4c), C32(H32a,H32b,
 H32c), C35(H35a,H35b,H35c), C24(H24a,H24b,H24c), C33(H33a,H33b,H33c), C16(H16a,
 H16b,H16c), C17(H17a,H17b,H17c), C36(H36a,H36b,H36c), C37(H37a,H37b,H37c)
;
_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
Al1 Al 0.53502(2) 0.17383(2) 0.70710(2) 0.02408(11) Uani 1 1 d . . . . .
N1 N 0.53201(5) 0.24636(7) 0.62878(6) 0.0243(2) Uani 1 1 d . . . . .
N2 N 0.61653(5) 0.22023(7) 0.70834(6) 0.0248(2) Uani 1 1 d . . . . .
C6 C 0.49023(6) 0.28579(8) 0.57298(7) 0.0242(3) Uani 1 1 d . . . . .
C5 C 0.59226(6) 0.26416(8) 0.65157(7) 0.0241(3) Uani 1 1 d . . . . .
C18 C 0.62724(6) 0.32606(9) 0.62217(7) 0.0264(3) Uani 1 1 d . . . . .
C25 C 0.68102(6) 0.20225(9) 0.73212(7) 0.0260(3) Uani 1 1 d . . . . .
C7 C 0.46702(7) 0.23997(9) 0.51269(7) 0.0277(3) Uani 1 1 d . . . . .
C1 C 0.53338(7) 0.05223(9) 0.69636(8) 0.0298(3) Uani 1 1 d . . . . .
H1 H 0.554935 0.032971 0.660375 0.036 Uiso 1 1 calc R U . . .
C19 C 0.61720(7) 0.33947(9) 0.55112(7) 0.0291(3) Uani 1 1 d . . . . .
H19 H 0.587090 0.308324 0.519865 0.035 Uiso 1 1 calc R U . . .
C30 C 0.71045(7) 0.22015(9) 0.80110(7) 0.0299(3) Uani 1 1 d . . . . .
C11 C 0.47158(7) 0.36660(9) 0.57799(7) 0.0270(3) Uani 1 1 d . . . . .
C8 C 0.42712(7) 0.27741(10) 0.45691(7) 0.0319(3) Uani 1 1 d . . . . .
H8 H 0.411619 0.247489 0.415711 0.038 Uiso 1 1 calc R U . . .
C9 C 0.40974(7) 0.35743(10) 0.46058(8) 0.0341(3) Uani 1 1 d . . . . .
H9 H 0.382949 0.382469 0.421905 0.041 Uiso 1 1 calc R U . . .
C12 C 0.49288(7) 0.41875(9) 0.64221(7) 0.0289(3) Uani 1 1 d . . . . .
H12 H 0.521222 0.385537 0.678303 0.035 Uiso 1 1 calc R U . . .
C23 C 0.67067(7) 0.37366(9) 0.66690(8) 0.0320(3) Uani 1 1 d . . . . .
H23 H 0.677968 0.365156 0.715344 0.038 Uiso 1 1 calc R U . . .
C26 C 0.71371(7) 0.16124(10) 0.68913(8) 0.0310(3) Uani 1 1 d . . . . .
C20 C 0.65115(7) 0.39821(10) 0.52612(8) 0.0333(3) Uani 1 1 d . . . . .
H20 H 0.644607 0.405876 0.477638 0.040 Uiso 1 1 calc R U . . .
C22 C 0.70346(7) 0.43347(10) 0.64141(9) 0.0369(4) Uani 1 1 d . . . . .
H22 H 0.732334 0.466224 0.672668 0.044 Uiso 1 1 calc R U . . .
C10 C 0.43140(7) 0.40084(9) 0.52057(8) 0.0324(3) Uani 1 1 d . . . . .
H10 H 0.418605 0.455561 0.522830 0.039 Uiso 1 1 calc R U . . .
C21 C 0.69446(7) 0.44602(10) 0.57043(9) 0.0357(3) Uani 1 1 d . . . . .
C14 C 0.43746(8) 0.44545(10) 0.67082(8) 0.0372(4) Uani 1 1 d . . . . .
H14A H 0.451879 0.481684 0.710331 0.056 Uiso 1 1 calc R U . . .
H14B H 0.417689 0.397662 0.685682 0.056 Uiso 1 1 calc R U . . .
H14C H 0.407359 0.474093 0.634727 0.056 Uiso 1 1 calc R U . . .
C15 C 0.48550(8) 0.15179(9) 0.50672(8) 0.0345(3) Uani 1 1 d . . . . .
H15 H 0.506453 0.132453 0.554035 0.041 Uiso 1 1 calc R U . . .
C2 C 0.46635(7) 0.02763(9) 0.68188(8) 0.0326(3) Uani 1 1 d . . . . .
H2 H 0.445912 0.012536 0.636172 0.039 Uiso 1 1 calc R U . . .
C29 C 0.77197(7) 0.19688(11) 0.82592(8) 0.0389(4) Uani 1 1 d . . . . .
H29 H 0.792170 0.208792 0.872424 0.047 Uiso 1 1 calc R U . . .
C3 C 0.43437(7) 0.02629(9) 0.73152(8) 0.0316(3) Uani 1 1 d . . . . .
C31 C 0.68517(7) 0.13737(11) 0.61471(8) 0.0361(4) Uani 1 1 d . . . . .
H31 H 0.641248 0.157039 0.602748 0.043 Uiso 1 1 calc R U . . .
C34 C 0.67690(7) 0.26313(10) 0.84912(8) 0.0364(4) Uani 1 1 d . . . . .
H34 H 0.636196 0.282617 0.820602 0.044 Uiso 1 1 calc R U . . .
C13 C 0.52879(8) 0.49326(10) 0.62693(8) 0.0359(3) Uani 1 1 d . . . . .
H13A H 0.500822 0.528770 0.594334 0.054 Uiso 1 1 calc R U . . .
H13B H 0.563027 0.475875 0.606721 0.054 Uiso 1 1 calc R U . . .
H13C H 0.545488 0.522816 0.669975 0.054 Uiso 1 1 calc R U . . .
C27 C 0.77523(7) 0.13982(11) 0.71680(8) 0.0397(4) Uani 1 1 d . . . . .
H27 H 0.797810 0.112727 0.688321 0.048 Uiso 1 1 calc R U . . .
C28 C 0.80433(8) 0.15680(13) 0.78438(9) 0.0448(4) Uani 1 1 d . . . . .
H28 H 0.846270 0.141094 0.802247 0.054 Uiso 1 1 calc R U . . .
C4 C 0.36770(8) 0.00005(11) 0.71848(10) 0.0442(4) Uani 1 1 d . . . . .
H4A H 0.352175 -0.011960 0.669247 0.066 Uiso 1 1 calc R U . . .
H4B H 0.342847 0.043632 0.731985 0.066 Uiso 1 1 calc R U . . .
H4C H 0.364583 -0.048650 0.745697 0.066 Uiso 1 1 calc R U . . .
C32 C 0.68429(9) 0.04527(12) 0.60576(10) 0.0504(5) Uani 1 1 d . . . . .
H32A H 0.664261 0.031553 0.557835 0.076 Uiso 1 1 calc R U . . .
H32B H 0.661078 0.020592 0.636857 0.076 Uiso 1 1 calc R U . . .
H32C H 0.726959 0.024629 0.616836 0.076 Uiso 1 1 calc R U . . .
C35 C 0.66321(10) 0.20518(14) 0.90324(10) 0.0529(5) Uani 1 1 d . . . . .
H35A H 0.702351 0.184646 0.931856 0.079 Uiso 1 1 calc R U . . .
H35B H 0.638266 0.159677 0.880221 0.079 Uiso 1 1 calc R U . . .
H35C H 0.640212 0.233890 0.932507 0.079 Uiso 1 1 calc R U . . .
C24 C 0.73117(9) 0.50971(11) 0.54300(10) 0.0474(4) Uani 1 1 d . . . . .
H24A H 0.772875 0.488976 0.544132 0.071 Uiso 1 1 calc R U . . .
H24B H 0.734360 0.558511 0.571721 0.071 Uiso 1 1 calc R U . . .
H24C H 0.710172 0.523093 0.495307 0.071 Uiso 1 1 calc R U . . .
C33 C 0.71951(8) 0.17694(12) 0.56459(9) 0.0438(4) Uani 1 1 d . . . . .
H33A H 0.761709 0.154948 0.572703 0.066 Uiso 1 1 calc R U . . .
H33B H 0.721509 0.235704 0.572095 0.066 Uiso 1 1 calc R U . . .
H33C H 0.697274 0.165450 0.516935 0.066 Uiso 1 1 calc R U . . .
C16 C 0.42954(10) 0.09748(11) 0.47979(11) 0.0522(5) Uani 1 1 d . . . . .
H16A H 0.408778 0.114197 0.432839 0.078 Uiso 1 1 calc R U . . .
H16B H 0.400523 0.102201 0.510020 0.078 Uiso 1 1 calc R U . . .
H16C H 0.443295 0.041054 0.479157 0.078 Uiso 1 1 calc R U . . .
C17 C 0.53171(10) 0.14351(12) 0.46084(11) 0.0534(5) Uani 1 1 d . . . . .
H17A H 0.543816 0.086523 0.459107 0.080 Uiso 1 1 calc R U . . .
H17B H 0.568609 0.176345 0.479891 0.080 Uiso 1 1 calc R U . . .
H17C H 0.512367 0.162342 0.414076 0.080 Uiso 1 1 calc R U . . .
C36 C 0.71257(10) 0.33712(13) 0.88353(11) 0.0577(5) Uani 1 1 d . . . . .
H36A H 0.687789 0.365420 0.911130 0.087 Uiso 1 1 calc R U . . .
H36B H 0.720824 0.373801 0.847959 0.087 Uiso 1 1 calc R U . . .
H36C H 0.751995 0.319639 0.913602 0.087 Uiso 1 1 calc R U . . .
C38 C 0.57412(16) 0.2892(2) 0.32938(19) 0.0992(10) Uani 1 1 d D . . . .
H38A H 0.602117 0.336276 0.342537 0.119 Uiso 0.478(4) 1 calc R U P A 1
H38B H 0.550756 0.283283 0.365907 0.119 Uiso 0.478(4) 1 calc R U P A 1
C37 C 0.6137(2) 0.2178(2) 0.3338(2) 0.1393(18) Uani 1 1 d . . . . .
H37A H 0.638077 0.221265 0.298565 0.209 Uiso 1 1 calc R U . . .
H37B H 0.587906 0.168943 0.326084 0.209 Uiso 1 1 calc R U . . .
H37C H 0.641892 0.215354 0.379730 0.209 Uiso 1 1 calc R U . . .
C40 C 0.5241(3) 0.3146(4) 0.2595(4) 0.0862(12) Uani 0.478(4) 1 d D . P A 1
H40 H 0.544367 0.335517 0.226053 0.103 Uiso 0.478(4) 1 calc R U P A 1
C39 C 0.5283(2) 0.2490(4) 0.2570(3) 0.0862(12) Uani 0.522(4) 1 d D . P A 2
H39 H 0.548244 0.224513 0.224749 0.103 Uiso 0.522(4) 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
Al1 Al1 2.5590(8) 2_656 ?
Al1 N1 1.9532(12) . ?
Al1 N2 1.9552(12) . ?
Al1 C5 2.3869(14) . ?
Al1 C1 2.0162(15) . ?
N1 C6 1.4262(17) . ?
N1 C5 1.3379(18) . ?
N2 C5 1.3444(17) . ?
N2 C25 1.4272(17) . ?
C6 C7 1.4097(19) . ?
C6 C11 1.406(2) . ?
C5 C18 1.4814(19) . ?
C18 C19 1.3966(19) . ?
C18 C23 1.391(2) . ?
C25 C30 1.407(2) . ?
C25 C26 1.414(2) . ?
C7 C8 1.392(2) . ?
C7 C15 1.523(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.501(2) . ?
C1 C3 1.508(2) 2_656 ?
C19 H19 0.9500 . ?
C19 C20 1.387(2) . ?
C30 C29 1.391(2) . ?
C30 C34 1.515(2) . ?
C11 C12 1.5214(19) . ?
C11 C10 1.394(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(2) . ?
C12 H12 1.0000 . ?
C12 C14 1.532(2) . ?
C12 C13 1.532(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.389(2) . ?
C26 C31 1.521(2) . ?
C26 C27 1.391(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.395(2) . ?
C10 H10 0.9500 . ?
C21 C24 1.506(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.522(2) . ?
C15 C17 1.527(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.342(2) . ?
C29 H29 0.9500 . ?
C29 C28 1.381(2) . ?
C3 C4 1.502(2) . ?
C31 H31 1.0000 . ?
C31 C32 1.529(3) . ?
C31 C33 1.533(2) . ?
C34 H34 1.0000 . ?
C34 C35 1.522(3) . ?
C34 C36 1.526(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.378(2) . ?
C28 H28 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.458(5) . ?
C38 C40 1.618(7) . ?
C38 C39 1.692(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C40 C40 1.046(11) 2_655 ?
C40 H40 0.9500 . ?
C39 C39 1.218(11) 2_655 ?
C39 H39 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 Al1 128.22(4) . 2_656 ?
N1 Al1 N2 68.32(5) . . ?
N1 Al1 C5 34.09(5) . . ?
N1 Al1 C1 121.88(6) . . ?
N2 Al1 Al1 133.81(4) . 2_656 ?
N2 Al1 C5 34.28(5) . . ?
N2 Al1 C1 112.60(6) . . ?
C5 Al1 Al1 141.08(3) . 2_656 ?
C1 Al1 Al1 94.13(4) . 2_656 ?
C1 Al1 C5 124.75(6) . . ?
C6 N1 Al1 142.74(9) . . ?
C5 N1 Al1 91.01(8) . . ?
C5 N1 C6 125.38(12) . . ?
C5 N2 Al1 90.73(8) . . ?
C5 N2 C25 124.35(12) . . ?
C25 N2 Al1 140.57(10) . . ?
C7 C6 N1 117.41(12) . . ?
C11 C6 N1 121.68(12) . . ?
C11 C6 C7 120.90(12) . . ?
N1 C5 Al1 54.90(7) . . ?
N1 C5 N2 109.80(12) . . ?
N1 C5 C18 126.09(12) . . ?
N2 C5 Al1 54.99(7) . . ?
N2 C5 C18 124.02(12) . . ?
C18 C5 Al1 174.51(10) . . ?
C19 C18 C5 122.27(13) . . ?
C23 C18 C5 118.90(13) . . ?
C23 C18 C19 118.81(13) . . ?
C30 C25 N2 118.73(12) . . ?
C30 C25 C26 120.27(13) . . ?
C26 C25 N2 120.80(12) . . ?
C6 C7 C15 121.78(13) . . ?
C8 C7 C6 118.62(14) . . ?
C8 C7 C15 119.58(13) . . ?
Al1 C1 H1 113.1 . . ?
C2 C1 Al1 106.37(10) . . ?
C2 C1 H1 113.1 . . ?
C2 C1 C3 109.54(12) . 2_656 ?
C3 C1 Al1 100.85(10) 2_656 . ?
C3 C1 H1 113.1 2_656 . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.10(14) . . ?
C20 C19 H19 120.0 . . ?
C25 C30 C34 121.96(13) . . ?
C29 C30 C25 118.80(14) . . ?
C29 C30 C34 119.23(13) . . ?
C6 C11 C12 123.83(12) . . ?
C10 C11 C6 117.90(13) . . ?
C10 C11 C12 118.27(13) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.97(13) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.78(14) . . ?
C10 C9 H9 120.1 . . ?
C11 C12 H12 108.3 . . ?
C11 C12 C14 110.83(12) . . ?
C11 C12 C13 111.14(12) . . ?
C14 C12 H12 108.3 . . ?
C13 C12 H12 108.3 . . ?
C13 C12 C14 109.91(13) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.63(14) . . ?
C22 C23 H23 119.7 . . ?
C25 C26 C31 123.87(13) . . ?
C27 C26 C25 118.28(14) . . ?
C27 C26 C31 117.84(14) . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.40(14) . . ?
C21 C20 H20 119.3 . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.74(15) . . ?
C21 C22 H22 119.6 . . ?
C11 C10 H10 119.1 . . ?
C9 C10 C11 121.77(14) . . ?
C9 C10 H10 119.1 . . ?
C20 C21 C22 118.29(14) . . ?
C20 C21 C24 121.17(15) . . ?
C22 C21 C24 120.54(16) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15 107.8 . . ?
C7 C15 C17 111.19(14) . . ?
C16 C15 C7 112.21(14) . . ?
C16 C15 H15 107.8 . . ?
C16 C15 C17 109.91(15) . . ?
C17 C15 H15 107.8 . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.03(14) . . ?
C3 C2 H2 119.0 . . ?
C30 C29 H29 119.3 . . ?
C28 C29 C30 121.40(15) . . ?
C28 C29 H29 119.3 . . ?
C2 C3 C1 118.76(14) . 2_656 ?
C2 C3 C4 122.88(15) . . ?
C4 C3 C1 118.36(14) . 2_656 ?
C26 C31 H31 108.0 . . ?
C26 C31 C32 111.21(14) . . ?
C26 C31 C33 111.50(14) . . ?
C32 C31 H31 108.0 . . ?
C32 C31 C33 109.99(14) . . ?
C33 C31 H31 108.0 . . ?
C30 C34 H34 107.6 . . ?
C30 C34 C35 111.08(14) . . ?
C30 C34 C36 112.23(15) . . ?
C35 C34 H34 107.6 . . ?
C35 C34 C36 110.60(15) . . ?
C36 C34 H34 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.84(15) . . ?
C28 C27 H27 119.1 . . ?
C29 C28 H28 120.3 . . ?
C27 C28 C29 119.41(15) . . ?
C27 C28 H28 120.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H38A C38 H38B 106.6 . . ?
C37 C38 H38A 106.6 . . ?
C37 C38 H38B 106.6 . . ?
C37 C38 C40 122.9(4) . . ?
C37 C38 C39 88.2(3) . . ?
C40 C38 H38A 106.6 . . ?
C40 C38 H38B 106.6 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C40 H40 110.8 . . ?
C40 C40 C38 138.4(9) 2_655 . ?
C40 C40 H40 110.8 2_655 . ?
C38 C39 H39 117.4 . . ?
C39 C39 C38 125.2(6) 2_655 . ?
C39 C39 H39 117.4 2_655 . ?

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 C6 C7 -81.68(19) . . . . ?
Al1 N1 C6 C11 96.92(18) . . . . ?
Al1 N1 C5 N2 3.32(11) . . . . ?
Al1 N1 C5 C18 -173.35(12) . . . . ?
Al1 N2 C5 N1 -3.32(11) . . . . ?
Al1 N2 C5 C18 173.44(12) . . . . ?
Al1 N2 C25 C30 -83.82(19) . . . . ?
Al1 N2 C25 C26 91.08(18) . . . . ?
Al1 C1 C2 C3 -74.92(16) . . . . ?
N1 C6 C7 C8 -178.74(12) . . . . ?
N1 C6 C7 C15 0.0(2) . . . . ?
N1 C6 C11 C12 -0.8(2) . . . . ?
N1 C6 C11 C10 178.97(13) . . . . ?
N1 C5 C18 C19 -38.6(2) . . . . ?
N1 C5 C18 C23 140.06(15) . . . . ?
N2 C5 C18 C19 145.21(14) . . . . ?
N2 C5 C18 C23 -36.2(2) . . . . ?
N2 C25 C30 C29 174.99(14) . . . . ?
N2 C25 C30 C34 -4.4(2) . . . . ?
N2 C25 C26 C31 3.4(2) . . . . ?
N2 C25 C26 C27 -175.15(14) . . . . ?
C6 N1 C5 Al1 171.47(15) . . . . ?
C6 N1 C5 N2 174.79(12) . . . . ?
C6 N1 C5 C18 -1.9(2) . . . . ?
C6 C7 C8 C9 -0.9(2) . . . . ?
C6 C7 C15 C16 131.56(16) . . . . ?
C6 C7 C15 C17 -104.89(17) . . . . ?
C6 C11 C12 C14 -118.86(15) . . . . ?
C6 C11 C12 C13 118.61(15) . . . . ?
C6 C11 C10 C9 0.6(2) . . . . ?
C5 N1 C6 C7 112.50(15) . . . . ?
C5 N1 C6 C11 -68.89(18) . . . . ?
C5 N2 C25 C30 127.36(15) . . . . ?
C5 N2 C25 C26 -57.74(19) . . . . ?
C5 C18 C19 C20 179.97(13) . . . . ?
C5 C18 C23 C22 -178.64(14) . . . . ?
C18 C19 C20 C21 -1.5(2) . . . . ?
C18 C23 C22 C21 -1.3(2) . . . . ?
C25 N2 C5 Al1 160.80(15) . . . . ?
C25 N2 C5 N1 157.49(12) . . . . ?
C25 N2 C5 C18 -25.8(2) . . . . ?
C25 C30 C29 C28 -0.1(3) . . . . ?
C25 C30 C34 C35 108.01(17) . . . . ?
C25 C30 C34 C36 -127.59(17) . . . . ?
C25 C26 C31 C32 -116.84(17) . . . . ?
C25 C26 C31 C33 120.01(16) . . . . ?
C25 C26 C27 C28 0.6(3) . . . . ?
C7 C6 C11 C12 177.79(13) . . . . ?
C7 C6 C11 C10 -2.5(2) . . . . ?
C7 C8 C9 C10 -0.9(2) . . . . ?
C1 C2 C3 C1 1.4(2) . . . 2_656 ?
C1 C2 C3 C4 -178.55(15) . . . . ?
C19 C18 C23 C22 0.0(2) . . . . ?
C19 C20 C21 C22 0.2(2) . . . . ?
C19 C20 C21 C24 -179.98(15) . . . . ?
C30 C25 C26 C31 178.24(14) . . . . ?
C30 C25 C26 C27 -0.3(2) . . . . ?
C30 C29 C28 C27 0.3(3) . . . . ?
C11 C6 C7 C8 2.6(2) . . . . ?
C11 C6 C7 C15 -178.65(13) . . . . ?
C8 C7 C15 C16 -49.7(2) . . . . ?
C8 C7 C15 C17 73.81(19) . . . . ?
C8 C9 C10 C11 1.1(2) . . . . ?
C12 C11 C10 C9 -179.64(14) . . . . ?
C23 C18 C19 C20 1.3(2) . . . . ?
C23 C22 C21 C20 1.2(2) . . . . ?
C23 C22 C21 C24 -178.63(16) . . . . ?
C26 C25 C30 C29 0.1(2) . . . . ?
C26 C25 C30 C34 -179.29(14) . . . . ?
C26 C27 C28 C29 -0.6(3) . . . . ?
C10 C11 C12 C14 61.40(17) . . . . ?
C10 C11 C12 C13 -61.13(18) . . . . ?
C15 C7 C8 C9 -179.67(14) . . . . ?
C29 C30 C34 C35 -71.3(2) . . . . ?
C29 C30 C34 C36 53.1(2) . . . . ?
C3 C1 C2 C3 33.29(18) 2_656 . . . ?
C31 C26 C27 C28 -178.04(17) . . . . ?
C34 C30 C29 C28 179.32(17) . . . . ?
C27 C26 C31 C32 61.7(2) . . . . ?
C27 C26 C31 C33 -61.4(2) . . . . ?
C37 C38 C40 C40 107.2(7) . . . 2_655 ?
C37 C38 C39 C39 137.7(4) . . . 2_655 ?

_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 2.213
_oxdiff_exptl_absorpt_empirical_full_min 0.645
####################################################################### 
# 
# 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_xstr1583_auto
_database_code_depnum_ccdc_archive 'CCDC 2365638'
loop_
_audit_author_name
_audit_author_address
'Imogen Squire'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2024-07-04 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;
_audit_creation_date             2024-07-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C72 H92 Al2 N4, 1[C6H14]'
_chemical_formula_sum            'C78 H106 Al2 N4'
_chemical_formula_weight         1153.701
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Al 0.21258 0.24606 6.42020 1.90020 1.59360 1.96460 3.03870 0.74260 31.54720
85.08860 1.11510 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,-z
3 -x,-y,-z
4 x-1/2,-y,z
5 x+1/2,y+1/2,z+1/2
6 -x+1,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z+1/2
8 x,-y+1/2,z+1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   16.5835(2)
_cell_length_b                   16.8300(2)
_cell_length_c                   51.4307(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.723(1)
_cell_angle_gamma                90
_cell_volume                     14255.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16610
_cell_measurement_temperature    150(3)
_cell_measurement_theta_max      76.6310
_cell_measurement_theta_min      3.6970
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.60a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_description       plate
_exptl_crystal_F_000             5040.455
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -9 20 0.0861
0 -11 -8 0.1326
8 -5 13 0.0418
8 -7 -2 0.0616
11 -2 0 0.0375
10 -1 5 0.0323
8 1 18 0.0927
10 -3 -6 0.0487
5 9 -4 0.0599
6 9 -12 0.0751
0 10 -14 0.0751
-1 11 2 0.0771
-6 8 -12 0.0656
-7 8 6 0.0864
-7 7 -11 0.0580
-9 5 -8 0.0504
-10 3 -6 0.0513
-11 -2 6 0.0650
-8 -5 -12 0.1100

_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.089
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.9963
_diffrn_reflns_Laue_measured_fraction_max 0.9486
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            48283
_diffrn_reflns_point_group_measured_fraction_full 0.9963
_diffrn_reflns_point_group_measured_fraction_max 0.9486
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         77.19
_diffrn_reflns_theta_min         3.69
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.9963
_diffrn_measured_fraction_theta_max 0.9486
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00  73.00   0.50    4.66    --   99.84 -86.00-157.00   58
  2  ω     75.00 126.00   0.50    4.66    --   99.84 -86.00-157.00  102
  3  ω    106.00 131.00   0.50    4.66    --   99.84  86.00 -38.00   50
  4  ω     34.00  60.00   0.50    4.66    --   49.53-125.00  90.00   52
  5  ω     34.00  59.00   0.50    4.66    --   49.53 -86.00-157.00   50
  6  ω    -20.00  63.00   0.50    4.66    --   49.53 -57.00 -60.00  166
  7  ω     89.00 114.00   0.50    4.66    --   54.00  76.00 -50.99   50
  8  ω     33.00  84.00   0.50    4.66    --   54.00  76.00 -50.99  102
  9  ω     37.00 120.00   0.50    4.66    --   54.00  70.00 176.33  166
 10  ω     87.00 112.00   0.50    4.66    --   54.00  36.00  17.03   50
 11  ω     46.00  96.00   0.50    4.66    --   54.00  47.00  60.14  100
 12  ω    136.00 164.00   0.50    4.66    --   99.84  77.00 -30.00   56
 13  ω    108.00 164.00   0.50    4.66    --   99.84 125.00-150.00  112
 14  ω     35.00 105.00   0.50    4.66    --   99.84 -99.00 150.00  140
 15  ω     79.00 160.00   0.50    4.66    --   99.84  77.00 -60.00  162
 16  ω     98.00 175.00   0.50    4.66    --   99.84  38.00 -90.00  154
 17  ω     44.00  70.00   0.50    4.66    --  105.46 -97.00-117.13   52
 18  ω     71.00 107.00   0.50    4.66    --  105.46 -48.00-171.76   72
 19  ω     47.00  94.00   0.50    4.66    --  105.46 -93.00  80.44   94
 20  ω     33.00  58.00   0.50    4.66    --  105.46 -48.00-171.76   50
 21  ω     88.00 114.00   0.50    4.66    --  105.46 -61.00 -39.27   52
 22  ω     39.00  65.00   0.50    4.66    --  105.46 -61.00 -39.27   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              62
_reflns_limit_l_min              -64
_reflns_number_gt                11634
_reflns_number_total             14327
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.5451
_refine_diff_density_min         -0.3470
_refine_diff_density_rms         0.0494
_refine_ls_d_res_high            0.7906
_refine_ls_d_res_low             11.9692
_refine_ls_goodness_of_fit_ref   1.0248
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    186
_refine_ls_number_parameters     728
_refine_ls_number_reflns         14327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.0248
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0655P)²+8.8752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1478
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C26) = Uanis(C25) = Uanis(C23) = Uanis(C20) = Uanis(C22) = Uanis(C24) =
Uanis(C21)
Uanis(C10A) = Uanis(C20A) = Uanis(C17)
Uanis(C16A) = Uanis(C15A) = Uanis(C14A) = Uanis(C13A) = Uanis(C12A) =
Uanis(C17A)
3. Others
 Sof(H5)=Sof(H3)=Sof(C74)=Sof(H74a)=Sof(H74b)=Sof(H74c)=Sof(C73)=Sof(H73a)=
 Sof(H73b)=Sof(H73c)=1-FVAR(1)
 Sof(H2)=Sof(H6)=Sof(C7)=Sof(H7a)=Sof(H7b)=Sof(H7c)=Sof(C8)=Sof(H8a)=Sof(H8b)=
 Sof(H8c)=FVAR(1)
 Sof(H17)=Sof(C20A)=Sof(H20a)=Sof(H20b)=Sof(H20c)=Sof(C10A)=Sof(H10a)=
 Sof(H10b)=Sof(H10c)=1-FVAR(2)
 Sof(H17a)=Sof(C18)=Sof(H18a)=Sof(H18b)=Sof(H18c)=Sof(C19)=Sof(H19a)=Sof(H19b)=
 Sof(H19c)=FVAR(2)
 Sof(C12A)=Sof(C17A)=Sof(H17b)=Sof(C16A)=Sof(H16A)=Sof(C15A)=Sof(C14A)=
 Sof(H14A)=Sof(C13A)=Sof(H13A)=Sof(C11A)=Sof(H11a)=Sof(H11b)=Sof(H11c)=1-FVAR(3)
 Sof(C26)=Sof(H26a)=Sof(H26b)=Sof(H26c)=Sof(C23)=Sof(C22)=Sof(H22)=Sof(C21)=
 Sof(H21)=Sof(C20)=Sof(C25)=Sof(H25)=Sof(C24)=Sof(H24)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C17(H17a), C17(H17), C4(H4), C1(H1), C51(H51), C48(H48), C27(H27), C70(H70),
 C36(H36), C67(H67), C39(H39)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C5(H5), C3(H3), C55(H55), C44(H44), C56(H56), C59(H59),
 C58(H58), C46(H46), C45(H45), C15(H15), C13(H13), C14(H14), C33(H33), C34(H34),
  C32(H32), C64(H64), C63(H63), C65(H65), C22(H22), C21(H21), C25(H25),
 C24(H24), C17A(H17b), C16A(H16A), C14A(H14A), C13A(H13A)
4.c Fitted hexagon refined as free rotating group:
 C23(C22,C21,C20,C25,C24), C12A(C17A,C16A,C15A,C14A,C13A)
4.d Idealised Me refined as rotating group:
 C68(H68a,H68b,H68c), C49(H49a,H49b,H49c), C69(H69a,H69b,H69c), C52(H52a,H52b,
 H52c), C50(H50a,H50b,H50c), C28(H28a,H28b,H28c), C29(H29a,H29b,H29c), C60(H60a,
 H60b,H60c), C71(H71a,H71b,H71c), C38(H38a,H38b,H38c), C37(H37a,H37b,H37c),
 C53(H53a,H53b,H53c), C72(H72a,H72b,H72c), C41(H41a,H41b,H41c), C40(H40a,H40b,
 H40c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C74(H74a,H74b,H74c), C73(H73a,H73b,
 H73c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C20A(H20a,H20b,H20c),
 C10A(H10a,H10b,H10c), C26(H26a,H26b,H26c), C11A(H11a,H11b,H11c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
C2 C 0.69055(11) 0.65204(11) 0.64384(4) 0.0430(4) Uani 1.000000 . . .
H2 H 0.73882(11) 0.67716(11) 0.65155(4) 0.0516(5) Uiso 0.780(4) R P 1
C6 C 0.58417(12) 0.55626(11) 0.65050(4) 0.0467(4) Uani 1.000000 . . .
H6 H 0.56481(12) 0.51986(11) 0.66246(4) 0.0560(5) Uiso 0.780(4) R P 1
C5 C 0.57373(12) 0.54004(10) 0.62482(4) 0.0463(4) Uani 1.000000 . . .
H5 H 0.54688(12) 0.49263(10) 0.61865(4) 0.0556(5) Uiso 0.220(4) R P -1
C3 C 0.68159(11) 0.63630(11) 0.61822(4) 0.0439(4) Uani 1.000000 . . .
H3 H 0.72345(11) 0.64965(11) 0.60787(4) 0.0527(5) Uiso 0.220(4) R P -1
C17 C 0.67048(14) 0.82271(17) 0.70675(5) 0.0759(7) Uani 1.000000 . . .
H17a H 0.64071(14) 0.77218(17) 0.70192(5) 0.0911(9) Uiso 0.654(10) R P 2
H17 H 0.65619(14) 0.77848(17) 0.69406(5) 0.0911(9) Uiso 0.346(10) R P -2
Al2 Al 0.52754(3) 0.69041(3) 0.603204(9) 0.03049(12) Uani 1.000000 . . .
C4 C 0.60470(11) 0.59721(11) 0.60580(3) 0.0420(4) Uani 1.000000 . . .
H4 H 0.61068(11) 0.57253(11) 0.58844(3) 0.0504(5) Uiso 1.000000 R . .
C1 C 0.62584(11) 0.63081(11) 0.66065(3) 0.0422(4) Uani 1.000000 . . .
H1 H 0.64636(11) 0.62799(11) 0.67970(3) 0.0506(5) Uiso 1.000000 R . .
Al1 Al 0.53149(3) 0.70540(3) 0.652881(9) 0.03107(12) Uani 1.000000 . . .
N1 N 0.51809(8) 0.79724(8) 0.67569(2) 0.0306(3) Uani 1.000000 . . .
N4 N 0.43709(8) 0.70117(8) 0.57488(3) 0.0329(3) Uani 1.000000 . . .
N3 N 0.55023(7) 0.76883(8) 0.57744(2) 0.0303(3) Uani 1.000000 . . .
N2 N 0.44983(8) 0.68606(8) 0.67612(3) 0.0344(3) Uani 1.000000 . . .
C10 C 0.47591(9) 0.76033(9) 0.56432(3) 0.0309(3) Uani 1.000000 . . .
C9 C 0.45922(9) 0.75892(9) 0.68633(3) 0.0317(3) Uani 1.000000 . . .
C11 C 0.54294(10) 0.87747(10) 0.68068(3) 0.0336(3) Uani 1.000000 . . .
C42 C 0.61800(9) 0.80489(10) 0.56743(3) 0.0322(3) Uani 1.000000 . . .
C54 C 0.44312(10) 0.81459(10) 0.54301(3) 0.0354(4) Uani 1.000000 . . .
C55 C 0.46403(11) 0.89466(11) 0.54514(4) 0.0422(4) Uani 1.000000 . . .
H55 H 0.49922(11) 0.91264(11) 0.55987(4) 0.0506(5) Uiso 1.000000 R . .
C12 C 0.49541(11) 0.94188(10) 0.67107(3) 0.0415(4) Uani 1.000000 . . .
C61 C 0.35433(10) 0.67899(11) 0.56739(3) 0.0376(4) Uani 1.000000 . . .
C44 C 0.73162(11) 0.89446(12) 0.57364(4) 0.0448(4) Uani 1.000000 . . .
H44 H 0.76128(11) 0.93466(12) 0.58358(4) 0.0537(5) Uiso 1.000000 R . .
C30 C 0.41482(11) 0.61916(10) 0.68780(4) 0.0412(4) Uani 1.000000 . . .
C43 C 0.66027(10) 0.86514(10) 0.58199(3) 0.0357(4) Uani 1.000000 . . .
C56 C 0.43404(12) 0.94826(12) 0.52602(4) 0.0522(5) Uani 1.000000 . . .
H56 H 0.44847(12) 1.00275(12) 0.52794(4) 0.0627(6) Uiso 1.000000 R . .
C47 C 0.64623(10) 0.77512(11) 0.54444(3) 0.0406(4) Uani 1.000000 . . .
C59 C 0.39089(10) 0.78989(12) 0.52117(3) 0.0417(4) Uani 1.000000 . . .
H59 H 0.37482(10) 0.73578(12) 0.51946(3) 0.0500(5) Uiso 1.000000 R . .
C57 C 0.38330(12) 0.92394(14) 0.50410(4) 0.0543(5) Uani 1.000000 . . .
C16 C 0.61965(12) 0.89038(12) 0.69491(3) 0.0471(4) Uani 1.000000 . . .
C58 C 0.36267(11) 0.84414(13) 0.50209(4) 0.0504(5) Uani 1.000000 . . .
H58 H 0.32820(11) 0.82630(13) 0.48717(4) 0.0604(6) Uiso 1.000000 R . .
C51 C 0.60577(12) 0.70765(13) 0.52824(4) 0.0522(5) Uani 1.000000 . . .
H51 H 0.55577(12) 0.69229(13) 0.53617(4) 0.0626(6) Uiso 1.000000 R . .
C31 C 0.44883(12) 0.59086(11) 0.71246(4) 0.0505(5) Uani 1.000000 . . .
C46 C 0.71732(11) 0.80833(13) 0.53692(4) 0.0512(5) Uani 1.000000 . . .
H46 H 0.73667(11) 0.78997(13) 0.52132(4) 0.0615(6) Uiso 1.000000 R . .
C45 C 0.75992(11) 0.86623(14) 0.55122(4) 0.0520(5) Uani 1.000000 . . .
H45 H 0.80856(11) 0.88683(14) 0.54576(4) 0.0624(6) Uiso 1.000000 R . .
C48 C 0.63245(11) 0.89842(11) 0.60688(3) 0.0407(4) Uani 1.000000 . . .
H48 H 0.57846(11) 0.87432(11) 0.60896(3) 0.0489(5) Uiso 1.000000 R . .
C27 C 0.41260(11) 0.93239(12) 0.65538(4) 0.0480(4) Uani 1.000000 . . .
H27 H 0.40074(11) 0.87429(12) 0.65348(4) 0.0576(5) Uiso 1.000000 R . .
C62 C 0.29002(11) 0.72788(13) 0.57284(4) 0.0476(4) Uani 1.000000 . . .
C35 C 0.35157(12) 0.57801(11) 0.67300(4) 0.0494(5) Uani 1.000000 . . .
C15 C 0.64713(14) 0.96817(15) 0.69897(4) 0.0605(6) Uani 1.000000 . . .
H15 H 0.69889(14) 0.97740(15) 0.70849(4) 0.0726(7) Uiso 1.000000 R . .
C70 C 0.40741(13) 0.55087(12) 0.54895(4) 0.0528(5) Uani 1.000000 . . .
H70 H 0.45723(13) 0.56586(12) 0.56081(4) 0.0634(6) Uiso 1.000000 R . .
C66 C 0.33929(11) 0.60524(12) 0.55481(4) 0.0471(4) Uani 1.000000 . . .
C36 C 0.51827(14) 0.63122(13) 0.72900(4) 0.0597(5) Uani 1.000000 . . .
H36 H 0.53230(14) 0.68008(13) 0.71941(4) 0.0717(7) Uiso 1.000000 R . .
C67 C 0.30227(12) 0.80689(12) 0.58678(4) 0.0486(5) Uani 1.000000 . . .
H67 H 0.36195(12) 0.81596(12) 0.59103(4) 0.0583(5) Uiso 1.000000 R . .
C68 C 0.26726(14) 0.87479(15) 0.56900(4) 0.0648(6) Uani 1.000000 . . .
H68a H 0.20791(16) 0.8708(6) 0.5664(3) 0.0971(9) Uiso 1.000000 GR . .
H68b H 0.2832(9) 0.92589(15) 0.57718(16) 0.0971(9) Uiso 1.000000 GR . .
H68c H 0.2883(8) 0.8710(6) 0.55202(12) 0.0971(9) Uiso 1.000000 GR . .
C13 C 0.52630(15) 1.01842(12) 0.67593(5) 0.0599(6) Uani 1.000000 . . .
H13 H 0.49431(15) 1.06269(12) 0.66959(5) 0.0718(7) Uiso 1.000000 R . .
C14 C 0.60081(16) 1.03167(14) 0.68945(5) 0.0662(6) Uani 1.000000 . . .
H14 H 0.62047(16) 1.08435(14) 0.69227(5) 0.0794(8) Uiso 1.000000 R . .
C33 C 0.35655(17) 0.47914(13) 0.70707(6) 0.0734(8) Uani 1.000000 . . .
H33 H 0.33695(17) 0.43091(13) 0.71360(6) 0.0881(9) Uiso 1.000000 R . .
C49 C 0.62160(14) 0.98840(12) 0.60560(4) 0.0572(5) Uani 1.000000 . . .
H49a H 0.6742(2) 1.01374(13) 0.6044(3) 0.0857(8) Uiso 1.000000 GR . .
H49b H 0.5839(7) 1.00234(14) 0.59017(17) 0.0857(8) Uiso 1.000000 GR . .
H49c H 0.5997(9) 1.00693(17) 0.62143(14) 0.0857(8) Uiso 1.000000 GR . .
C34 C 0.32349(15) 0.50767(12) 0.68312(5) 0.0647(6) Uani 1.000000 . . .
H34 H 0.28088(15) 0.47904(12) 0.67331(5) 0.0776(8) Uiso 1.000000 R . .
C69 C 0.26365(13) 0.80747(14) 0.61252(4) 0.0582(5) Uani 1.000000 . . .
H69a H 0.2686(9) 0.8607(3) 0.62028(16) 0.0874(8) Uiso 1.000000 GR . .
H69b H 0.2061(3) 0.7932(9) 0.60899(6) 0.0874(8) Uiso 1.000000 GR . .
H69c H 0.2916(7) 0.7689(7) 0.62471(12) 0.0874(8) Uiso 1.000000 GR . .
C52 C 0.57958(14) 0.73340(18) 0.49998(4) 0.0688(7) Uani 1.000000 . . .
H52a H 0.5468(10) 0.7818(6) 0.49995(4) 0.1031(10) Uiso 1.000000 GR . .
H52b H 0.62780(14) 0.7438(11) 0.49117(12) 0.1031(10) Uiso 1.000000 GR . .
H52c H 0.5474(10) 0.6910(5) 0.49073(11) 0.1031(10) Uiso 1.000000 GR . .
C32 C 0.41776(16) 0.52002(13) 0.72161(5) 0.0652(6) Uani 1.000000 . . .
H32 H 0.43951(16) 0.49987(13) 0.73822(5) 0.0782(8) Uiso 1.000000 R . .
C50 C 0.69070(14) 0.87533(14) 0.63058(4) 0.0591(5) Uani 1.000000 . . .
H50a H 0.6939(7) 0.81729(14) 0.63183(18) 0.0886(8) Uiso 1.000000 GR . .
H50b H 0.7447(3) 0.8970(8) 0.62881(15) 0.0886(8) Uiso 1.000000 GR . .
H50c H 0.6712(5) 0.8968(8) 0.64642(5) 0.0886(8) Uiso 1.000000 GR . .
C39 C 0.31387(13) 0.60679(13) 0.64652(5) 0.0591(5) Uani 1.000000 . . .
H39 H 0.34048(13) 0.65828(13) 0.64288(5) 0.0709(7) Uiso 1.000000 R . .
C28 C 0.41195(14) 0.96792(15) 0.62785(4) 0.0615(6) Uani 1.000000 . . .
H28a H 0.3574(3) 0.9632(9) 0.61837(12) 0.0922(8) Uiso 1.000000 GR . .
H28b H 0.4273(10) 1.0241(3) 0.62927(4) 0.0922(8) Uiso 1.000000 GR . .
H28c H 0.4507(8) 0.9392(7) 0.61835(12) 0.0922(8) Uiso 1.000000 GR . .
C64 C 0.19560(14) 0.6311(2) 0.55242(5) 0.0847(9) Uani 1.000000 . . .
H64 H 0.14119(14) 0.6154(2) 0.54702(5) 0.1016(11) Uiso 1.000000 R . .
C63 C 0.21107(13) 0.70173(18) 0.56511(5) 0.0725(7) Uani 1.000000 . . .
H63 H 0.16675(13) 0.73399(18) 0.56877(5) 0.0870(9) Uiso 1.000000 R . .
C29 C 0.34603(14) 0.97037(15) 0.66949(5) 0.0659(6) Uani 1.000000 . . .
H29a H 0.3542(6) 1.02802(19) 0.6704(3) 0.0988(9) Uiso 1.000000 GR . .
H29b H 0.29283(15) 0.9588(9) 0.6598(2) 0.0988(9) Uiso 1.000000 GR . .
H29c H 0.3484(7) 0.9487(8) 0.68724(13) 0.0988(9) Uiso 1.000000 GR . .
C65 C 0.25877(14) 0.58283(16) 0.54750(4) 0.0693(7) Uani 1.000000 . . .
H65 H 0.24752(14) 0.53332(16) 0.53897(4) 0.0832(8) Uiso 1.000000 R . .
C60 C 0.35149(16) 0.98356(17) 0.48343(5) 0.0788(8) Uani 1.000000 . . .
H60a H 0.3661(11) 1.03736(18) 0.48959(16) 0.1182(12) Uiso 1.000000 GR . .
H60b H 0.3755(9) 0.9730(7) 0.46725(13) 0.1182(12) Uiso 1.000000 GR . .
H60c H 0.2923(2) 0.9790(8) 0.4800(3) 0.1182(12) Uiso 1.000000 GR . .
C71 C 0.42576(18) 0.56077(17) 0.52084(5) 0.0804(8) Uani 1.000000 . . .
H71a H 0.3780(5) 0.5454(12) 0.50884(5) 0.1206(12) Uiso 1.000000 GR . .
H71b H 0.4393(12) 0.6164(3) 0.51776(13) 0.1206(12) Uiso 1.000000 GR . .
H71c H 0.4718(8) 0.5269(9) 0.51782(13) 0.1206(12) Uiso 1.000000 GR . .
C38 C 0.49426(19) 0.65774(17) 0.75540(5) 0.0805(8) Uani 1.000000 . . .
H38a H 0.4825(12) 0.61096(18) 0.76566(17) 0.1207(12) Uiso 1.000000 GR . .
H38b H 0.5390(5) 0.6878(11) 0.76490(18) 0.1207(12) Uiso 1.000000 GR . .
H38c H 0.4459(8) 0.6915(10) 0.75260(5) 0.1207(12) Uiso 1.000000 GR . .
C37 C 0.59482(17) 0.57883(19) 0.73284(6) 0.0891(9) Uani 1.000000 . . .
H37a H 0.6404(4) 0.6099(4) 0.7414(4) 0.1337(13) Uiso 1.000000 GR . .
H37b H 0.5849(5) 0.5330(7) 0.7438(4) 0.1337(13) Uiso 1.000000 GR . .
H37c H 0.6079(8) 0.5602(11) 0.71576(7) 0.1337(13) Uiso 1.000000 GR . .
C53 C 0.66071(16) 0.63456(16) 0.52887(5) 0.0735(7) Uani 1.000000 . . .
H53a H 0.7107(5) 0.6482(3) 0.5214(3) 0.1103(10) Uiso 1.000000 GR . .
H53b H 0.6742(10) 0.6169(7) 0.54701(6) 0.1103(10) Uiso 1.000000 GR . .
H53c H 0.6325(5) 0.5918(4) 0.5186(3) 0.1103(10) Uiso 1.000000 GR . .
C72 C 0.3895(2) 0.46318(15) 0.55365(7) 0.0918(10) Uani 1.000000 . . .
H72a H 0.3741(14) 0.4565(3) 0.57134(17) 0.1377(14) Uiso 1.000000 GR . .
H72b H 0.3448(9) 0.4454(4) 0.5408(3) 0.1377(14) Uiso 1.000000 GR . .
H72c H 0.4380(5) 0.4314(2) 0.5518(5) 0.1377(14) Uiso 1.000000 GR . .
C41 C 0.22313(15) 0.6229(2) 0.64641(7) 0.0926(9) Uani 1.000000 . . .
H41a H 0.2009(3) 0.6438(13) 0.62927(17) 0.1389(14) Uiso 1.000000 GR . .
H41b H 0.1953(3) 0.5733(3) 0.6499(5) 0.1389(14) Uiso 1.000000 GR . .
H41c H 0.21504(17) 0.6619(11) 0.6600(3) 0.1389(14) Uiso 1.000000 GR . .
C40 C 0.3293(2) 0.54916(18) 0.62494(5) 0.0879(9) Uani 1.000000 . . .
H40a H 0.3047(12) 0.4976(4) 0.6282(2) 0.1318(13) Uiso 1.000000 GR . .
H40b H 0.3051(12) 0.5701(7) 0.60802(7) 0.1318(13) Uiso 1.000000 GR . .
H40c H 0.3879(2) 0.5425(10) 0.6247(3) 0.1318(13) Uiso 1.000000 GR . .
C7 C 0.74830(15) 0.65492(18) 0.60169(5) 0.0556(8) Uani 0.780(4) . P 1
H7a H 0.7662(8) 0.6058(3) 0.5939(3) 0.0834(12) Uiso 0.780(4) GR P 1
H7b H 0.7280(4) 0.6920(10) 0.5878(2) 0.0834(12) Uiso 0.780(4) GR P 1
H7c H 0.7941(5) 0.6791(11) 0.61265(10) 0.0834(12) Uiso 0.780(4) GR P 1
C8 C 0.5342(2) 0.46568(16) 0.61371(7) 0.0670(9) Uani 0.780(4) . P 1
H8a H 0.4886(9) 0.47946(16) 0.6006(3) 0.1006(13) Uiso 0.780(4) GR P 1
H8b H 0.5738(4) 0.4341(7) 0.6054(4) 0.1006(13) Uiso 0.780(4) GR P 1
H8c H 0.5143(12) 0.4347(7) 0.62779(10) 0.1006(13) Uiso 0.780(4) GR P 1
C74 C 0.7691(6) 0.6908(7) 0.6542(2) 0.065(3) Uani 0.220(4) . P -1
H74a H 0.802(2) 0.6534(18) 0.6656(13) 0.098(5) Uiso 0.220(4) GR P -1
H74b H 0.799(2) 0.706(4) 0.6395(2) 0.098(5) Uiso 0.220(4) GR P -1
H74c H 0.7580(6) 0.738(3) 0.6642(13) 0.098(5) Uiso 0.220(4) GR P -1
C73 C 0.5688(7) 0.4909(6) 0.6708(2) 0.062(3) Uani 0.220(4) . P -1
H73a H 0.536(4) 0.448(2) 0.6620(3) 0.092(5) Uiso 0.220(4) GR P -1
H73b H 0.6209(7) 0.469(3) 0.6787(11) 0.092(5) Uiso 0.220(4) GR P -1
H73c H 0.540(4) 0.5141(11) 0.6845(8) 0.092(5) Uiso 0.220(4) GR P -1
C18 C 0.7536(4) 0.8141(4) 0.69998(9) 0.0665(13) Uani 0.654(10) . P 2
H18a H 0.7524(4) 0.8114(18) 0.68091(9) 0.100(2) Uiso 0.654(10) GR P 2
H18b H 0.7862(6) 0.8598(9) 0.7067(5) 0.100(2) Uiso 0.654(10) GR P 2
H18c H 0.7776(7) 0.7652(10) 0.7078(5) 0.100(2) Uiso 0.654(10) GR P 2
C19 C 0.6731(3) 0.8347(5) 0.73853(8) 0.0754(19) Uani 0.654(10) . P 2
H19a H 0.7015(17) 0.8843(10) 0.74375(12) 0.113(3) Uiso 0.654(10) GR P 2
H19b H 0.6175(3) 0.8371(19) 0.74321(11) 0.113(3) Uiso 0.654(10) GR P 2
H19c H 0.7019(17) 0.7899(10) 0.74758(8) 0.113(3) Uiso 0.654(10) GR P 2
C20A C 0.6648(5) 0.7880(8) 0.7300(2) 0.0759(7) Uani 0.346(10) . P -2
H20a H 0.6075(6) 0.784(4) 0.7329(6) 0.1138(11) Uiso 0.346(10) GR P -2
H20b H 0.689(3) 0.7346(16) 0.7301(5) 0.1138(11) Uiso 0.346(10) GR P -2
H20c H 0.694(3) 0.820(2) 0.7440(2) 0.1138(11) Uiso 0.346(10) GR P -2
C10A C 0.7659(6) 0.8448(8) 0.7018(3) 0.0759(7) Uani 0.346(10) . P -2
H10a H 0.7686(10) 0.852(4) 0.6830(3) 0.1138(11) Uiso 0.346(10) GR P -2
H10b H 0.7828(15) 0.894(2) 0.7112(10) 0.1138(11) Uiso 0.346(10) GR P -2
H10c H 0.8020(8) 0.8012(18) 0.7082(11) 0.1138(11) Uiso 0.346(10) GR P -2
C26 C 0.2365(6) 0.8876(5) 0.75450(17) 0.0437(12) Uani 0.366(15) . P 3
H26a H 0.2355(19) 0.9455(5) 0.7525(6) 0.0655(17) Uiso 0.366(15) GR P 3
H26b H 0.1815(9) 0.8664(18) 0.7501(6) 0.0655(17) Uiso 0.366(15) GR P 3
H26c H 0.2563(16) 0.874(2) 0.77265(18) 0.0655(17) Uiso 0.366(15) GR P 3
C23 C 0.2930(5) 0.8513(3) 0.73611(15) 0.0437(12) Uani 0.366(15) . P 3
C22 C 0.3746(6) 0.8705(3) 0.74190(11) 0.0437(12) Uani 0.366(15) G P 3
H22 H 0.3919(6) 0.9034(3) 0.75651(11) 0.0524(14) Uiso 0.366(15) R P 3
C21 C 0.4310(4) 0.8415(4) 0.72631(13) 0.0437(12) Uani 0.366(15) G P 3
H21 H 0.4869(4) 0.8546(4) 0.73026(13) 0.0524(14) Uiso 0.366(15) R P 3
C20 C 0.4058(4) 0.7934(4) 0.70493(13) 0.0437(12) Uani 0.366(15) G P 3
C25 C 0.3242(4) 0.7743(4) 0.69914(13) 0.0437(12) Uani 0.366(15) G P 3
H25 H 0.3069(4) 0.7414(4) 0.68452(13) 0.0524(14) Uiso 0.366(15) R P 3
C24 C 0.2677(4) 0.8032(3) 0.71473(17) 0.0437(12) Uani 0.366(15) G P 3
H24 H 0.2119(4) 0.7901(3) 0.71077(17) 0.0524(14) Uiso 0.366(15) R P 3
C12A C 0.3184(3) 0.85694(15) 0.74288(8) 0.0418(7) Uani 0.634(15) . P -3
C17A C 0.4015(3) 0.87052(17) 0.74486(6) 0.0418(7) Uani 0.634(15) G P -3
H17b H 0.4272(3) 0.90186(17) 0.75880(6) 0.0502(8) Uiso 0.634(15) R P -3
C16A C 0.4471(2) 0.8382(2) 0.72643(8) 0.0418(7) Uani 0.634(15) G P -3
H16A H 0.5039(2) 0.8475(2) 0.72778(8) 0.0502(8) Uiso 0.634(15) R P -3
C15A C 0.4095(2) 0.7924(2) 0.70603(7) 0.0418(7) Uani 0.634(15) G P -3
C14A C 0.3263(2) 0.7788(2) 0.70405(7) 0.0418(7) Uani 0.634(15) G P -3
H14A H 0.3006(2) 0.7475(2) 0.69011(7) 0.0502(8) Uiso 0.634(15) R P -3
C13A C 0.2808(2) 0.81109(18) 0.72248(10) 0.0418(7) Uani 0.634(15) G P -3
H13A H 0.2239(2) 0.80181(18) 0.72113(10) 0.0502(8) Uiso 0.634(15) R P -3
C11A C 0.2677(5) 0.8944(3) 0.76244(14) 0.0632(14) Uani 0.634(15) . P -3
H11a H 0.2985(9) 0.8939(16) 0.77991(16) 0.095(2) Uiso 0.634(15) GR P -3
H11b H 0.2546(15) 0.9494(6) 0.7573(3) 0.095(2) Uiso 0.634(15) GR P -3
H11c H 0.2173(10) 0.8641(10) 0.7628(5) 0.095(2) Uiso 0.634(15) GR P -3


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
C2 H2 0.9500 . ?
C2 C3 1.335(3) . ?
C2 C1 1.498(2) . ?
C2 C74 1.497(11) . ?
C6 H6 0.9500 . ?
C6 C5 1.340(3) . ?
C6 C1 1.497(3) . ?
C6 C73 1.558(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.505(3) . ?
C5 C8 1.495(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.509(3) . ?
C3 C7 1.505(3) . ?
C17 H17a 1.0000 . ?
C17 H17 1.0000 . ?
C17 C16 1.503(3) . ?
C17 C18 1.468(6) . ?
C17 C19 1.642(5) . ?
C17 C20A 1.345(9) . ?
C17 C10A 1.674(11) . ?
Al2 C4 2.0188(17) . ?
Al2 Al1 2.5605(6) . ?
Al2 N4 1.9733(14) . ?
Al2 N3 1.9379(13) . ?
C4 H4 1.0000 . ?
C1 H1 1.0000 . ?
C1 Al1 2.0093(18) . ?
Al1 N1 1.9688(13) . ?
Al1 N2 1.9357(13) . ?
N1 C9 1.339(2) . ?
N1 C11 1.426(2) . ?
N4 C10 1.335(2) . ?
N4 C61 1.431(2) . ?
N3 C10 1.3418(19) . ?
N3 C42 1.4256(19) . ?
N2 C9 1.336(2) . ?
N2 C30 1.431(2) . ?
C10 C54 1.480(2) . ?
C9 C20 1.495(3) . ?
C9 C15A 1.490(2) . ?
C11 C12 1.396(2) . ?
C11 C16 1.408(2) . ?
C42 C43 1.399(2) . ?
C42 C47 1.414(2) . ?
C54 C55 1.393(2) . ?
C54 C59 1.399(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.383(3) . ?
C12 C27 1.517(3) . ?
C12 C13 1.398(3) . ?
C61 C62 1.401(3) . ?
C61 C66 1.408(2) . ?
C44 H44 0.9500 . ?
C44 C43 1.396(2) . ?
C44 C45 1.379(3) . ?
C30 C31 1.409(3) . ?
C30 C35 1.404(3) . ?
C43 C48 1.518(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.387(3) . ?
C47 C51 1.518(3) . ?
C47 C46 1.399(3) . ?
C59 H59 0.9500 . ?
C59 C58 1.381(3) . ?
C57 C58 1.387(3) . ?
C57 C60 1.512(3) . ?
C16 C15 1.394(3) . ?
C58 H58 0.9500 . ?
C51 H51 1.0000 . ?
C51 C52 1.530(3) . ?
C51 C53 1.529(3) . ?
C31 C36 1.510(3) . ?
C31 C32 1.402(3) . ?
C46 H46 0.9500 . ?
C46 C45 1.366(3) . ?
C45 H45 0.9500 . ?
C48 H48 1.0000 . ?
C48 C49 1.526(3) . ?
C48 C50 1.514(3) . ?
C27 H27 1.0000 . ?
C27 C28 1.536(3) . ?
C27 C29 1.530(3) . ?
C62 C67 1.513(3) . ?
C62 C63 1.394(3) . ?
C35 C34 1.395(3) . ?
C35 C39 1.510(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.372(4) . ?
C70 H70 1.0000 . ?
C70 C66 1.511(3) . ?
C70 C71 1.521(3) . ?
C70 C72 1.530(3) . ?
C66 C65 1.396(3) . ?
C36 H36 1.0000 . ?
C36 C38 1.526(3) . ?
C36 C37 1.539(3) . ?
C67 H67 1.0000 . ?
C67 C68 1.535(3) . ?
C67 C69 1.537(3) . ?
C68 H68a 0.9800 . ?
C68 H68b 0.9800 . ?
C68 H68c 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.363(3) . ?
C14 H14 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.375(4) . ?
C33 C32 1.373(4) . ?
C49 H49a 0.9800 . ?
C49 H49b 0.9800 . ?
C49 H49c 0.9800 . ?
C34 H34 0.9500 . ?
C69 H69a 0.9800 . ?
C69 H69b 0.9800 . ?
C69 H69c 0.9800 . ?
C52 H52a 0.9800 . ?
C52 H52b 0.9800 . ?
C52 H52c 0.9800 . ?
C32 H32 0.9500 . ?
C50 H50a 0.9800 . ?
C50 H50b 0.9800 . ?
C50 H50c 0.9800 . ?
C39 H39 1.0000 . ?
C39 C41 1.528(3) . ?
C39 C40 1.518(3) . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C64 H64 0.9500 . ?
C64 C63 1.366(4) . ?
C64 C65 1.372(4) . ?
C63 H63 0.9500 . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
C65 H65 0.9500 . ?
C60 H60a 0.9800 . ?
C60 H60b 0.9800 . ?
C60 H60c 0.9800 . ?
C71 H71a 0.9800 . ?
C71 H71b 0.9800 . ?
C71 H71c 0.9800 . ?
C38 H38a 0.9800 . ?
C38 H38b 0.9800 . ?
C38 H38c 0.9800 . ?
C37 H37a 0.9800 . ?
C37 H37b 0.9800 . ?
C37 H37c 0.9800 . ?
C53 H53a 0.9800 . ?
C53 H53b 0.9800 . ?
C53 H53c 0.9800 . ?
C72 H72a 0.9800 . ?
C72 H72b 0.9800 . ?
C72 H72c 0.9800 . ?
C41 H41a 0.9800 . ?
C41 H41b 0.9800 . ?
C41 H41c 0.9800 . ?
C40 H40a 0.9800 . ?
C40 H40b 0.9800 . ?
C40 H40c 0.9800 . ?
C7 H7a 0.9800 . ?
C7 H7b 0.9800 . ?
C7 H7c 0.9800 . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C74 H74a 0.9800 . ?
C74 H74b 0.9800 . ?
C74 H74c 0.9800 . ?
C73 H73a 0.9800 . ?
C73 H73b 0.9800 . ?
C73 H73c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C20A H20a 0.9800 . ?
C20A H20b 0.9800 . ?
C20A H20c 0.9800 . ?
C10A H10a 0.9800 . ?
C10A H10b 0.9800 . ?
C10A H10c 0.9800 . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C26 C23 1.534(7) . ?
C23 C22 1.3900 . ?
C23 C24 1.3900 . ?
C22 H22 0.9500 . ?
C22 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C20 1.3900 . ?
C20 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C24 H24 0.9500 . ?
C12A C17A 1.3900 . ?
C12A C13A 1.3900 . ?
C12A C11A 1.521(4) . ?
C17A H17b 0.9500 . ?
C17A C16A 1.3900 . ?
C16A H16A 0.9500 . ?
C16A C15A 1.3900 . ?
C15A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C14A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C11A H11a 0.9800 . ?
C11A H11b 0.9800 . ?
C11A H11c 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
C3 C2 H2 119.41(11) . . ?
C1 C2 H2 119.41(10) . . ?
C1 C2 C3 121.18(17) . . ?
C74 C2 H2 4.1(5) . . ?
C74 C2 C3 115.4(5) . . ?
C74 C2 C1 123.4(5) . . ?
C5 C6 H6 119.49(12) . . ?
C1 C6 H6 119.49(10) . . ?
C1 C6 C5 121.03(17) . . ?
C73 C6 H6 10.6(4) . . ?
C73 C6 C5 120.3(5) . . ?
C73 C6 C1 117.6(5) . . ?
H5 C5 C6 120.13(12) . . ?
C4 C5 C6 119.75(17) . . ?
C4 C5 H5 120.13(10) . . ?
C8 C5 C6 123.2(2) . . ?
C8 C5 H5 3.41(15) . . ?
C8 C5 C4 117.0(2) . . ?
H3 C3 C2 120.15(11) . . ?
C4 C3 C2 119.70(16) . . ?
C4 C3 H3 120.15(9) . . ?
C7 C3 C2 120.8(2) . . ?
C7 C3 H3 1.66(14) . . ?
C7 C3 C4 119.47(18) . . ?
H17 C17 H17a 29.8 . . ?
C16 C17 H17a 107.86(12) . . ?
C16 C17 H17 102.77(13) . . ?
C18 C17 H17a 107.9(3) . . ?
C18 C17 H17 85.9(3) . . ?
C18 C17 C16 118.5(3) . . ?
C19 C17 H17a 107.9(3) . . ?
C19 C17 H17 135.9(3) . . ?
C19 C17 C16 105.0(3) . . ?
C19 C17 C18 109.4(3) . . ?
C20A C17 H17a 76.5(6) . . ?
C20A C17 H17 102.8(6) . . ?
C20A C17 C16 126.5(6) . . ?
C20A C17 C18 109.5(4) . . ?
C20A C17 C19 33.3(5) . . ?
C10A C17 H17a 126.8(5) . . ?
C10A C17 H17 102.8(5) . . ?
C10A C17 C16 105.4(5) . . ?
C10A C17 C18 19.1(5) . . ?
C10A C17 C19 102.1(5) . . ?
C10A C17 C20A 113.5(5) . . ?
Al1 Al2 C4 93.94(5) . . ?
N4 Al2 C4 122.76(7) . . ?
N4 Al2 Al1 131.00(4) . . ?
N3 Al2 C4 113.71(7) . . ?
N3 Al2 Al1 129.11(4) . . ?
N3 Al2 N4 67.94(5) . . ?
C3 C4 C5 109.82(15) . . ?
Al2 C4 C5 106.13(11) . . ?
Al2 C4 C3 100.77(11) . . ?
H4 C4 C5 113.08(10) . . ?
H4 C4 C3 113.08(9) . . ?
H4 C4 Al2 113.08(5) . . ?
C6 C1 C2 109.37(15) . . ?
H1 C1 C2 113.09(10) . . ?
H1 C1 C6 113.09(10) . . ?
Al1 C1 C2 109.27(12) . . ?
Al1 C1 C6 97.90(12) . . ?
Al1 C1 H1 113.09(5) . . ?
C1 Al1 Al2 93.73(5) . . ?
N1 Al1 Al2 132.88(4) . . ?
N1 Al1 C1 120.77(7) . . ?
N2 Al1 Al2 131.41(5) . . ?
N2 Al1 C1 110.92(7) . . ?
N2 Al1 N1 68.17(5) . . ?
C9 N1 Al1 90.22(9) . . ?
C11 N1 Al1 143.15(10) . . ?
C11 N1 C9 126.26(13) . . ?
C10 N4 Al2 90.44(9) . . ?
C61 N4 Al2 142.85(11) . . ?
C61 N4 C10 125.31(14) . . ?
C10 N3 Al2 91.77(9) . . ?
C42 N3 Al2 139.58(10) . . ?
C42 N3 C10 125.47(13) . . ?
C9 N2 Al1 91.76(9) . . ?
C30 N2 Al1 137.66(11) . . ?
C30 N2 C9 126.26(13) . . ?
N3 C10 N4 109.47(14) . . ?
C54 C10 N4 127.47(14) . . ?
C54 C10 N3 122.87(14) . . ?
N2 C9 N1 109.78(13) . . ?
C20 C9 N1 126.1(3) . . ?
C20 C9 N2 123.9(3) . . ?
C15A C9 N1 125.7(2) . . ?
C15A C9 N2 124.48(19) . . ?
C15A C9 C20 3.1(5) . . ?
C12 C11 N1 122.15(14) . . ?
C16 C11 N1 117.64(15) . . ?
C16 C11 C12 120.16(16) . . ?
C43 C42 N3 118.81(14) . . ?
C47 C42 N3 120.24(15) . . ?
C47 C42 C43 120.70(15) . . ?
C55 C54 C10 118.17(14) . . ?
C59 C54 C10 123.40(16) . . ?
C59 C54 C55 118.41(16) . . ?
H55 C55 C54 119.68(10) . . ?
C56 C55 C54 120.64(16) . . ?
C56 C55 H55 119.68(11) . . ?
C27 C12 C11 123.01(16) . . ?
C13 C12 C11 118.17(18) . . ?
C13 C12 C27 118.81(18) . . ?
C62 C61 N4 121.43(15) . . ?
C66 C61 N4 117.79(15) . . ?
C66 C61 C62 120.76(16) . . ?
C43 C44 H44 119.35(11) . . ?
C45 C44 H44 119.35(11) . . ?
C45 C44 C43 121.29(18) . . ?
C31 C30 N2 120.31(17) . . ?
C35 C30 N2 118.32(17) . . ?
C35 C30 C31 121.06(17) . . ?
C44 C43 C42 118.76(16) . . ?
C48 C43 C42 122.43(14) . . ?
C48 C43 C44 118.80(16) . . ?
H56 C56 C55 119.38(11) . . ?
C57 C56 C55 121.23(19) . . ?
C57 C56 H56 119.38(12) . . ?
C51 C47 C42 123.79(16) . . ?
C46 C47 C42 117.49(17) . . ?
C46 C47 C51 118.68(16) . . ?
H59 C59 C54 119.98(11) . . ?
C58 C59 C54 120.03(18) . . ?
C58 C59 H59 119.98(11) . . ?
C58 C57 C56 117.87(18) . . ?
C60 C57 C56 120.3(2) . . ?
C60 C57 C58 121.84(19) . . ?
C11 C16 C17 121.56(18) . . ?
C15 C16 C17 119.55(19) . . ?
C15 C16 C11 118.83(19) . . ?
C57 C58 C59 121.79(17) . . ?
H58 C58 C59 119.10(11) . . ?
H58 C58 C57 119.10(11) . . ?
H51 C51 C47 107.69(10) . . ?
C52 C51 C47 111.57(19) . . ?
C52 C51 H51 107.69(11) . . ?
C53 C51 C47 111.49(17) . . ?
C53 C51 H51 107.69(13) . . ?
C53 C51 C52 110.52(18) . . ?
C36 C31 C30 123.59(17) . . ?
C32 C31 C30 117.7(2) . . ?
C32 C31 C36 118.6(2) . . ?
H46 C46 C47 118.81(11) . . ?
C45 C46 C47 122.37(17) . . ?
C45 C46 H46 118.81(11) . . ?
C46 C45 C44 119.37(17) . . ?
H45 C45 C44 120.32(11) . . ?
H45 C45 C46 120.32(11) . . ?
H48 C48 C43 107.74(9) . . ?
C49 C48 C43 112.08(15) . . ?
C49 C48 H48 107.74(11) . . ?
C50 C48 C43 110.83(16) . . ?
C50 C48 H48 107.74(10) . . ?
C50 C48 C49 110.51(16) . . ?
H27 C27 C12 108.08(10) . . ?
C28 C27 C12 110.93(16) . . ?
C28 C27 H27 108.08(12) . . ?
C29 C27 C12 111.25(18) . . ?
C29 C27 H27 108.08(12) . . ?
C29 C27 C28 110.30(17) . . ?
C67 C62 C61 123.22(16) . . ?
C63 C62 C61 117.97(19) . . ?
C63 C62 C67 118.82(18) . . ?
C34 C35 C30 118.5(2) . . ?
C39 C35 C30 122.33(16) . . ?
C39 C35 C34 119.2(2) . . ?
H15 C15 C16 119.38(13) . . ?
C14 C15 C16 121.2(2) . . ?
C14 C15 H15 119.38(12) . . ?
C66 C70 H70 108.01(10) . . ?
C71 C70 H70 108.01(14) . . ?
C71 C70 C66 111.1(2) . . ?
C72 C70 H70 108.01(17) . . ?
C72 C70 C66 112.88(18) . . ?
C72 C70 C71 108.65(19) . . ?
C70 C66 C61 121.93(16) . . ?
C65 C66 C61 118.31(19) . . ?
C65 C66 C70 119.76(18) . . ?
H36 C36 C31 107.35(10) . . ?
C38 C36 C31 111.81(19) . . ?
C38 C36 H36 107.35(13) . . ?
C37 C36 C31 112.2(2) . . ?
C37 C36 H36 107.35(14) . . ?
C37 C36 C38 110.5(2) . . ?
H67 C67 C62 108.20(10) . . ?
C68 C67 C62 110.58(17) . . ?
C68 C67 H67 108.20(13) . . ?
C69 C67 C62 111.56(18) . . ?
C69 C67 H67 108.20(11) . . ?
C69 C67 C68 110.00(16) . . ?
H68a C68 C67 109.5 . . ?
H68b C68 C67 109.5 . . ?
H68b C68 H68a 109.5 . . ?
H68c C68 C67 109.5 . . ?
H68c C68 H68a 109.5 . . ?
H68c C68 H68b 109.5 . . ?
H13 C13 C12 118.89(13) . . ?
C14 C13 C12 122.2(2) . . ?
C14 C13 H13 118.89(13) . . ?
C13 C14 C15 119.37(19) . . ?
H14 C14 C15 120.31(12) . . ?
H14 C14 C13 120.31(13) . . ?
C34 C33 H33 119.84(13) . . ?
C32 C33 H33 119.84(14) . . ?
C32 C33 C34 120.3(2) . . ?
H49a C49 C48 109.5 . . ?
H49b C49 C48 109.5 . . ?
H49b C49 H49a 109.5 . . ?
H49c C49 C48 109.5 . . ?
H49c C49 H49a 109.5 . . ?
H49c C49 H49b 109.5 . . ?
C33 C34 C35 121.0(2) . . ?
H34 C34 C35 119.50(15) . . ?
H34 C34 C33 119.50(13) . . ?
H69a C69 C67 109.5 . . ?
H69b C69 C67 109.5 . . ?
H69b C69 H69a 109.5 . . ?
H69c C69 C67 109.5 . . ?
H69c C69 H69a 109.5 . . ?
H69c C69 H69b 109.5 . . ?
H52a C52 C51 109.5 . . ?
H52b C52 C51 109.5 . . ?
H52b C52 H52a 109.5 . . ?
H52c C52 C51 109.5 . . ?
H52c C52 H52a 109.5 . . ?
H52c C52 H52b 109.5 . . ?
C33 C32 C31 121.4(2) . . ?
H32 C32 C31 119.31(15) . . ?
H32 C32 C33 119.31(14) . . ?
H50a C50 C48 109.5 . . ?
H50b C50 C48 109.5 . . ?
H50b C50 H50a 109.5 . . ?
H50c C50 C48 109.5 . . ?
H50c C50 H50a 109.5 . . ?
H50c C50 H50b 109.5 . . ?
H39 C39 C35 107.54(10) . . ?
C41 C39 C35 111.3(2) . . ?
C41 C39 H39 107.54(15) . . ?
C40 C39 C35 111.5(2) . . ?
C40 C39 H39 107.54(13) . . ?
C40 C39 C41 111.1(2) . . ?
H28a C28 C27 109.5 . . ?
H28b C28 C27 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C27 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
C63 C64 H64 120.05(13) . . ?
C65 C64 H64 120.05(13) . . ?
C65 C64 C63 119.9(2) . . ?
C64 C63 C62 121.9(2) . . ?
H63 C63 C62 119.05(13) . . ?
H63 C63 C64 119.05(13) . . ?
H29a C29 C27 109.5 . . ?
H29b C29 C27 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C27 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
C64 C65 C66 121.1(2) . . ?
H65 C65 C66 119.43(13) . . ?
H65 C65 C64 119.43(13) . . ?
H60a C60 C57 109.5 . . ?
H60b C60 C57 109.5 . . ?
H60b C60 H60a 109.5 . . ?
H60c C60 C57 109.5 . . ?
H60c C60 H60a 109.5 . . ?
H60c C60 H60b 109.5 . . ?
H71a C71 C70 109.5 . . ?
H71b C71 C70 109.5 . . ?
H71b C71 H71a 109.5 . . ?
H71c C71 C70 109.5 . . ?
H71c C71 H71a 109.5 . . ?
H71c C71 H71b 109.5 . . ?
H38a C38 C36 109.5 . . ?
H38b C38 C36 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 C36 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
H37a C37 C36 109.5 . . ?
H37b C37 C36 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C36 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
H53a C53 C51 109.5 . . ?
H53b C53 C51 109.5 . . ?
H53b C53 H53a 109.5 . . ?
H53c C53 C51 109.5 . . ?
H53c C53 H53a 109.5 . . ?
H53c C53 H53b 109.5 . . ?
H72a C72 C70 109.5 . . ?
H72b C72 C70 109.5 . . ?
H72b C72 H72a 109.5 . . ?
H72c C72 C70 109.5 . . ?
H72c C72 H72a 109.5 . . ?
H72c C72 H72b 109.5 . . ?
H41a C41 C39 109.5 . . ?
H41b C41 C39 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C39 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
H40a C40 C39 109.5 . . ?
H40b C40 C39 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 C39 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
H7a C7 C3 109.5 . . ?
H7b C7 C3 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 C3 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
H8a C8 C5 109.5 . . ?
H8b C8 C5 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C5 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H74a C74 C2 109.5 . . ?
H74b C74 C2 109.5 . . ?
H74b C74 H74a 109.5 . . ?
H74c C74 C2 109.5 . . ?
H74c C74 H74a 109.5 . . ?
H74c C74 H74b 109.5 . . ?
H73a C73 C6 109.5 . . ?
H73b C73 C6 109.5 . . ?
H73b C73 H73a 109.5 . . ?
H73c C73 C6 109.5 . . ?
H73c C73 H73a 109.5 . . ?
H73c C73 H73b 109.5 . . ?
H18a C18 C17 109.5 . . ?
H18b C18 C17 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C17 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H19a C19 C17 109.5 . . ?
H19b C19 C17 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C17 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H20a C20A C17 109.5 . . ?
H20b C20A C17 109.5 . . ?
H20b C20A H20a 109.5 . . ?
H20c C20A C17 109.5 . . ?
H20c C20A H20a 109.5 . . ?
H20c C20A H20b 109.5 . . ?
H10a C10A C17 109.5 . . ?
H10b C10A C17 109.5 . . ?
H10b C10A H10a 109.5 . . ?
H10c C10A C17 109.5 . . ?
H10c C10A H10a 109.5 . . ?
H10c C10A H10b 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
C23 C26 H26a 109.5 . . ?
C23 C26 H26b 109.5 . . ?
C23 C26 H26c 109.5 . . ?
C22 C23 C26 115.2 . . ?
C24 C23 C26 124.8 . . ?
C24 C23 C22 120.0 . . ?
H22 C22 C23 120.0(2) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0(2) . . ?
H21 C21 C22 120.0(2) . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0(2) . . ?
C21 C20 C9 125.9(4) . . ?
C25 C20 C9 114.1(5) . . ?
C25 C20 C21 120.0 . . ?
H25 C25 C20 120.0(2) . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H25 120.0(2) . . ?
C25 C24 C23 120.0 . . ?
H24 C24 C23 120.0(2) . . ?
H24 C24 C25 120.0(2) . . ?
C13A C12A C17A 120.0 . . ?
C11A C12A C17A 120.2 . . ?
C11A C12A C13A 119.7 . . ?
H17b C17A C12A 120.00(14) . . ?
C16A C17A C12A 120.0 . . ?
C16A C17A H17b 120.00(14) . . ?
H16A C16A C17A 120.00(14) . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.00(14) . . ?
C16A C15A C9 119.2(3) . . ?
C14A C15A C9 120.8(3) . . ?
C14A C15A C16A 120.0 . . ?
H14A C14A C15A 120.00(14) . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.00(14) . . ?
C14A C13A C12A 120.0 . . ?
H13A C13A C12A 120.00(14) . . ?
H13A C13A C14A 120.00(14) . . ?
H11a C11A C12A 109.5 . . ?
H11b C11A C12A 109.5 . . ?
H11b C11A H11a 109.5 . . ?
H11c C11A C12A 109.5 . . ?
H11c C11A H11a 109.5 . . ?
H11c C11A H11b 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
C2 C3 C4 C5 -34.20(19) . . . . ?
C2 C3 C4 Al2 77.46(16) . . . . ?
C2 C1 C6 C5 -33.69(17) . . . . ?
C2 C1 C6 C73 134.5(4) . . . . ?
C6 C5 C4 C3 33.65(19) . . . . ?
C6 C5 C4 Al2 -74.47(17) . . . . ?
C5 C4 C3 C7 144.05(17) . . . . ?
C17 C16 C11 N1 -5.8(2) . . . . ?
C17 C16 C11 C12 176.74(19) . . . . ?
C17 C16 C15 C14 -177.1(2) . . . . ?
Al2 N4 C10 N3 5.63(9) . . . . ?
Al2 N4 C10 C54 -169.45(8) . . . . ?
Al2 N4 C61 C62 92.35(19) . . . . ?
Al2 N4 C61 C66 -86.25(19) . . . . ?
Al2 N3 C10 N4 -5.74(9) . . . . ?
Al2 N3 C10 C54 169.62(8) . . . . ?
Al2 N3 C42 C43 -78.40(17) . . . . ?
Al2 N3 C42 C47 95.84(17) . . . . ?
Al1 N1 C9 N2 2.36(10) . . . . ?
Al1 N1 C9 C20 -172.2(4) . . . . ?
Al1 N1 C9 C15A -176.0(2) . . . . ?
Al1 N1 C11 C12 98.04(18) . . . . ?
Al1 N1 C11 C16 -79.32(19) . . . . ?
Al1 N2 C9 N1 -2.40(10) . . . . ?
Al1 N2 C9 C20 172.3(4) . . . . ?
Al1 N2 C9 C15A 176.0(2) . . . . ?
Al1 N2 C30 C31 90.41(18) . . . . ?
Al1 N2 C30 C35 -83.20(18) . . . . ?
N1 C9 N2 C30 157.57(13) . . . . ?
N1 C9 C20 C21 -44.2(4) . . . . ?
N1 C9 C20 C25 135.1(3) . . . . ?
N1 C9 C15A C16A -41.8(3) . . . . ?
N1 C9 C15A C14A 137.60(19) . . . . ?
N1 C11 C12 C27 2.13(18) . . . . ?
N1 C11 C12 C13 -177.12(17) . . . . ?
N1 C11 C16 C15 176.90(16) . . . . ?
N4 C10 N3 C42 157.45(12) . . . . ?
N4 C10 C54 C55 139.23(17) . . . . ?
N4 C10 C54 C59 -39.31(19) . . . . ?
N4 C61 C62 C67 0.2(2) . . . . ?
N4 C61 C62 C63 -179.4(2) . . . . ?
N4 C61 C66 C70 -0.70(19) . . . . ?
N4 C61 C66 C65 179.76(18) . . . . ?
N3 C10 C54 C55 -35.25(17) . . . . ?
N3 C10 C54 C59 146.22(15) . . . . ?
N3 C42 C43 C44 173.19(15) . . . . ?
N3 C42 C43 C48 -5.36(18) . . . . ?
N3 C42 C47 C51 3.25(19) . . . . ?
N3 C42 C47 C46 -174.34(16) . . . . ?
N2 C9 C20 C21 141.9(3) . . . . ?
N2 C9 C20 C25 -38.8(3) . . . . ?
N2 C9 C15A C16A 140.04(19) . . . . ?
N2 C9 C15A C14A -40.5(3) . . . . ?
N2 C30 C31 C36 5.0(2) . . . . ?
N2 C30 C31 C32 -173.01(17) . . . . ?
N2 C30 C35 C34 172.87(16) . . . . ?
N2 C30 C35 C39 -6.43(19) . . . . ?
C10 C54 C55 C56 -178.90(16) . . . . ?
C10 C54 C59 C58 179.88(17) . . . . ?
C9 C20 C21 C22 179.2(2) . . . . ?
C9 C20 C25 C24 -179.33(19) . . . . ?
C9 C15A C16A C17A 179.44(14) . . . . ?
C9 C15A C14A C13A -179.43(14) . . . . ?
C11 C12 C27 C28 -118.76(19) . . . . ?
C11 C12 C27 C29 118.06(19) . . . . ?
C11 C12 C13 C14 0.5(2) . . . . ?
C11 C16 C15 C14 0.2(2) . . . . ?
C42 C43 C44 C45 1.18(19) . . . . ?
C42 C43 C48 C49 -124.73(18) . . . . ?
C42 C43 C48 C50 111.29(18) . . . . ?
C42 C47 C51 C52 121.57(19) . . . . ?
C42 C47 C51 C53 -114.3(2) . . . . ?
C42 C47 C46 C45 1.4(2) . . . . ?
C54 C55 C56 C57 -0.8(2) . . . . ?
C54 C59 C58 C57 -1.4(2) . . . . ?
C55 C56 C57 C58 0.8(2) . . . . ?
C55 C56 C57 C60 -179.8(2) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C61 C62 C67 C68 118.1(2) . . . . ?
C61 C62 C67 C69 -119.1(2) . . . . ?
C61 C62 C63 C64 -0.4(3) . . . . ?
C61 C66 C70 C71 -97.6(2) . . . . ?
C61 C66 C70 C72 140.0(2) . . . . ?
C61 C66 C65 C64 -0.1(3) . . . . ?
C44 C43 C48 C49 56.73(18) . . . . ?
C44 C43 C48 C50 -67.25(18) . . . . ?
C44 C45 C46 C47 -1.2(2) . . . . ?
C30 C31 C36 C38 119.2(2) . . . . ?
C30 C31 C36 C37 -115.9(2) . . . . ?
C30 C31 C32 C33 0.3(2) . . . . ?
C30 C35 C34 C33 0.2(2) . . . . ?
C30 C35 C39 C41 -119.9(2) . . . . ?
C30 C35 C39 C40 115.3(2) . . . . ?
C56 C57 C58 C59 0.3(2) . . . . ?
C59 C58 C57 C60 -179.1(2) . . . . ?
C16 C15 C14 C13 0.4(2) . . . . ?
C31 C32 C33 C34 -0.8(2) . . . . ?
C62 C63 C64 C65 1.5(3) . . . . ?
C35 C34 C33 C32 0.5(2) . . . . ?
C70 C66 C65 C64 -179.7(2) . . . . ?
C66 C65 C64 C63 -1.2(3) . . . . ?
C26 C23 C22 C21 -179.3(3) . . . . ?
C26 C23 C24 C25 179.2(4) . . . . ?
C23 C22 C21 C20 0.0(4) . . . . ?
C23 C24 C25 C20 -0.0(4) . . . . ?
C22 C21 C20 C25 -0.0(4) . . . . ?
C21 C20 C25 C24 0.0(5) . . . . ?
C12A C17A C16A C15A 0.0(2) . . . . ?
C12A C13A C14A C15A 0.0(2) . . . . ?
C17A C16A C15A C14A -0.0(2) . . . . ?
C16A C15A C14A C13A 0.0(3) . . . . ?

_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 0.006 0.223 0.376 284.4 51.2 '1 hexane'
2 -0.006 -0.223 0.624 284.4 51.2 '1 hexane'
3 0.006 0.277 0.876 284.4 51.2 '1 hexane'
4 -0.006 0.723 0.124 284.4 51.2 '1 hexane'
5 0.250 0.678 0.500 8.2 0.0 ?
6 0.250 0.822 0.000 8.2 0.0 ?
7 0.506 0.723 0.876 284.4 51.2 '1 hexane'
8 0.506 0.777 0.376 284.4 51.2 '1 hexane'
9 0.494 0.223 0.624 284.4 51.2 '1 hexane'
10 0.494 0.277 0.124 284.4 51.2 '1 hexane'
11 0.750 0.178 0.000 8.2 0.0 ?
12 0.750 0.322 0.500 8.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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
;
_exptl_crystal_recrystallization_method 'Slow evaporation from hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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_xstr1574_auto
_database_code_depnum_ccdc_archive 'CCDC 2365636'
loop_
_audit_author_name
_audit_author_address
'Imogen Squire'
;Kings College London
United Kingdom
;
_audit_update_record             
;
2024-07-04 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;
_audit_creation_date             2024-07-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C71 H90 Al2 N4, 0.25[C6H14]'
_chemical_formula_sum            'C72.5 H93.5 Al2 N4'
_chemical_formula_weight         1075.040
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Al 0.21258 0.24606 6.42020 1.90020 1.59360 1.96460 3.03870 0.74260 31.54720
85.08860 1.11510 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   15.2755(2)
_cell_length_b                   20.2100(2)
_cell_length_c                   24.2085(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.824(1)
_cell_angle_gamma                90
_cell_volume                     7190.38(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18697
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.2440
_cell_measurement_theta_min      3.7150
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.281
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.60a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.993
_exptl_crystal_description       plate
_exptl_crystal_F_000             2337.806
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 4 7 0.0551
0 -13 0 0.1398
-6 -10 5 0.1581
-8 8 6 0.0589
-8 7 -3 0.0720
8 -5 3 0.0551
-3 -11 -5 0.1371
-9 2 -4 0.0699
2 -4 -15 0.0358
-2 3 15 0.0252
0 3 -15 0.0691
4 4 -15 0.1008
5 -6 -13 0.0466
5 0 -15 0.0755
7 9 -7 0.1486
8 -7 -8 0.0485
9 2 -9 0.1098
6 8 6 0.1160
8 -1 5 0.0590
5 -4 10 0.0430
-3 0 -13 0.0504

_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.064
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.9976
_diffrn_reflns_Laue_measured_fraction_max 0.9438
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            49375
_diffrn_reflns_point_group_measured_fraction_full 0.9976
_diffrn_reflns_point_group_measured_fraction_max 0.9438
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         77.03
_diffrn_reflns_theta_min         3.72
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.9438
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00  75.00   0.50    9.34    --   49.53  23.00 -17.00   88
  2  ω      4.00  30.00   0.50    9.34    --   49.53 -23.00 177.00   52
  3  ω     84.00 152.00   0.50    9.34    --   99.84  23.00 -17.00  136
  4  ω     62.00 101.00   0.50    9.34    --   99.84 -23.00 177.00   78
  5  ω     47.00  76.00   0.50    9.34    --   49.53-125.00-180.00   58
  6  ω     33.00  58.00   0.50    9.34    --   49.53 -38.00 -60.00   50
  7  ω     36.00 120.00   0.50    9.34    --   54.00  71.00 141.52  168
  8  ω     59.00 126.00   0.50    9.34    --   54.00  44.00 125.58  134
  9  ω     80.00 117.00   0.50    9.34    --   54.00  66.00 -64.08   74
 10  ω     41.00 116.00   0.50    9.34    --   54.00  54.00  77.12  150
 11  ω     39.00  76.00   0.50    9.34    --   54.00  66.00 -64.08   74
 12  ω     95.00 135.00   0.50    9.34    --   70.00  71.00-166.37   80
 13  ω     53.00  85.00   0.50    9.34    --   70.00  71.00-166.37   64
 14  ω     30.00 114.00   0.50    9.34    --   99.84 -57.00-150.00  168
 15  ω     37.00 106.00   0.50    9.34    --   99.84 -99.00   0.00  138
 16  ω     34.00  96.00   0.50    9.34    --   99.84-125.00 -90.00  124
 17  ω     73.00 106.00   0.50    9.34    --   99.84 -99.00 -90.00   66
 18  ω    114.00 168.00   0.50    9.34    --  105.46  78.00 -35.88  108
 19  ω     48.00  93.00   0.50    9.34    --  105.46 -94.00  46.52   90
 20  ω     72.00 107.00   0.50    9.34    --  105.46 -49.00  95.15   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -19
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              -13
_reflns_number_gt                11050
_reflns_number_total             14362
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.3973
_refine_diff_density_min         -0.3376
_refine_diff_density_rms         0.0487
_refine_ls_d_res_high            0.7911
_refine_ls_d_res_low             11.8861
_refine_ls_goodness_of_fit_ref   1.0093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    163
_refine_ls_number_parameters     783
_refine_ls_number_reflns         14362
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.0072
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0679P)²+1.6329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1336
_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. Restrained distances
 C5-C6 \\sim C2-C3
 with sigma of 0.04
 C8-C22 \\sim C8-C22A
 with sigma of 0.02
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 C22-C27 \\sim C22A-C27A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 C27-C26 \\sim C27A-C26A
 with sigma of 0.02
 C26-C25 \\sim C26A-C25A
 with sigma of 0.02
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 C25-C28 \\sim C25A-C28A
 with sigma of 0.02
 C8-C23 \\sim C8-C23A
 with sigma of 0.04
 C8-C27 \\sim C8-C27A
 with sigma of 0.04
 C22-C26 \\sim C22A-C26A
 with sigma of 0.04
 C22-C24 \\sim C22A-C24A
 with sigma of 0.04
 C23-C27 \\sim C23A-C27A
 with sigma of 0.04
 C23-C25 \\sim C23A-C25A
 with sigma of 0.04
 C27-C25 \\sim C27A-C25A
 with sigma of 0.04
 C26-C24 \\sim C26A-C24A
 with sigma of 0.04
 C26-C28 \\sim C26A-C28A
 with sigma of 0.04
 C24-C28 \\sim C24A-C28A
 with sigma of 0.04
 C25A-C26A \\sim C27A-C22A \\sim C23A-C24A
 with sigma of 0.04
 C22A-C27A \\sim C26A-C25A \\sim C24A-C23A
 with sigma of 0.02
 C7-C3 \\sim C7A-C2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C5 \\sim C6 \\sim C2 \\sim C3: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(C25A) = Uanis(C28A)
4. Others
 Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(C26A)=
 Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28d)=Sof(H28e)=Sof(H28f)=1-FVAR(1)
 Sof(C22)=Sof(C23)=Sof(H23)=Sof(C27)=Sof(H27)=Sof(C26)=Sof(H26)=Sof(C24)=
 Sof(H24)=Sof(C25)=Sof(C28)=Sof(H28a)=Sof(H28b)=Sof(H28c)=FVAR(1)
 Sof(H3)=Sof(C7A)=Sof(H7Aa)=Sof(H7Ab)=Sof(H7Ac)=1-FVAR(2)
 Sof(H2)=Sof(C7)=Sof(H7a)=Sof(H7b)=Sof(H7c)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C16(H16), C50(H50), C69(H69), C47(H47), C66(H66), C35(H35), C38(H38), C1(H1),
 C4(H4), C19(H19)
5.b Aromatic/amide H refined with riding coordinates:
 C58(H58), C54(H54), C57(H57), C55(H55), C45(H45), C64(H64), C62(H62),
 C12(H12), C63(H63), C43(H43), C13(H13), C14(H14), C31(H31), C44(H44), C33(H33),
  C32(H32), C5(H5), C6(H6), C2(H2), C3(H3), C23(H23), C27(H27), C26(H26),
 C24(H24), C23A(H23A), C24A(H24A), C26A(H26A), C27A(H27A)
5.c Idealised Me refined as rotating group:
 C70(H70a,H70b,H70c), C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C71(H71a,H71b,
 H71c), C52(H52a,H52b,H52c), C67(H67a,H67b,H67c), C51(H51a,H51b,H51c), C59(H59a,
 H59b,H59c), C37(H37a,H37b,H37c), C68(H68a,H68b,H68c), C48(H48a,H48b,H48c),
 C36(H36a,H36b,H36c), C49(H49a,H49b,H49c), C40(H40a,H40b,H40c), C39(H39a,H39b,
 H39c), C7(H7a,H7b,H7c), C28(H28a,H28b,H28c), C28A(H28d,H28e,H28f), C20(H20a,
 H20b,H20c), C21(H21a,H21b,H21c), C7A(H7Aa,H7Ab,H7Ac)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Al2 Al 0.29617(3) 0.46820(2) 0.724616(19) 0.03090(11) Uani 1.000000 . . . .
Al1 Al 0.46678(3) 0.46733(2) 0.773585(19) 0.03187(11) Uani 1.000000 . . . .
N3 N 0.19727(8) 0.41024(6) 0.73004(5) 0.0308(3) Uani 1.000000 . . . .
N4 N 0.23005(8) 0.43336(6) 0.64969(5) 0.0304(3) Uani 1.000000 . . . .
N1 N 0.54854(8) 0.39606(6) 0.80944(6) 0.0352(3) Uani 1.000000 . . . .
N2 N 0.57298(9) 0.46282(7) 0.74410(6) 0.0383(3) Uani 1.000000 . . . .
C53 C 0.11112(10) 0.34624(7) 0.64404(6) 0.0310(3) Uani 1.000000 . . . .
C58 C 0.05634(10) 0.35466(8) 0.58781(7) 0.0345(3) Uani 1.000000 . . . .
H58 H 0.05860(10) 0.39506(8) 0.56818(7) 0.0415(4) Uiso 1.000000 R . . .
C60 C 0.22962(10) 0.43084(8) 0.59055(6) 0.0317(3) Uani 1.000000 . . . .
C9 C 0.17710(10) 0.39690(7) 0.67354(6) 0.0295(3) Uani 1.000000 . . . .
C41 C 0.13860(10) 0.39863(7) 0.76583(6) 0.0310(3) Uani 1.000000 . . . .
C54 C 0.10611(11) 0.28629(8) 0.67142(7) 0.0363(4) Uani 1.000000 . . . .
H54 H 0.14181(11) 0.27979(8) 0.70982(7) 0.0436(4) Uiso 1.000000 R . . .
C57 C -0.00083(11) 0.30467(8) 0.56080(7) 0.0387(4) Uani 1.000000 . . . .
H57 H -0.03866(11) 0.31164(8) 0.52300(7) 0.0465(4) Uiso 1.000000 R . . .
C65 C 0.26179(11) 0.37541(8) 0.56738(7) 0.0368(4) Uani 1.000000 . . . .
C10 C 0.55521(10) 0.34036(8) 0.84654(7) 0.0366(4) Uani 1.000000 . . . .
C46 C 0.04928(11) 0.42413(8) 0.75118(7) 0.0358(3) Uani 1.000000 . . . .
C61 C 0.19673(11) 0.48663(8) 0.55699(7) 0.0381(4) Uani 1.000000 . . . .
C8 C 0.60411(11) 0.40955(8) 0.77656(7) 0.0393(4) Uani 1.000000 D . . .
C56 C -0.00441(12) 0.24434(8) 0.58756(7) 0.0404(4) Uani 1.000000 . . . .
C16 C 0.49842(12) 0.26132(8) 0.76117(7) 0.0413(4) Uani 1.000000 . . . .
H16 H 0.49721(12) 0.30367(8) 0.73962(7) 0.0495(5) Uiso 1.000000 R . . .
C50 C 0.00813(11) 0.46484(8) 0.69763(7) 0.0400(4) Uani 1.000000 . . . .
H50 H 0.05182(11) 0.46441(8) 0.67347(7) 0.0480(5) Uiso 1.000000 R . . .
C29 C 0.62755(11) 0.50667(9) 0.72100(8) 0.0421(4) Uani 1.000000 . . . .
C55 C 0.04983(12) 0.23619(8) 0.64334(7) 0.0418(4) Uani 1.000000 . . . .
H55 H 0.04819(12) 0.19541(8) 0.66256(7) 0.0501(5) Uiso 1.000000 R . . .
C69 C 0.30400(11) 0.31598(8) 0.60285(7) 0.0396(4) Uani 1.000000 . . . .
H69 H 0.29865(11) 0.32257(8) 0.64274(7) 0.0475(4) Uiso 1.000000 R . . .
C11 C 0.53086(11) 0.27677(8) 0.82504(7) 0.0404(4) Uani 1.000000 . . . .
C42 C 0.17421(11) 0.36629(8) 0.81854(7) 0.0370(4) Uani 1.000000 . . . .
C47 C 0.27065(11) 0.33980(9) 0.83676(7) 0.0446(4) Uani 1.000000 . . . .
H47 H 0.29716(11) 0.34514(9) 0.80354(7) 0.0535(5) Uiso 1.000000 R . . .
C45 C -0.00270(12) 0.41511(10) 0.78971(8) 0.0481(4) Uani 1.000000 . . . .
H45 H -0.06333(12) 0.43136(10) 0.78014(8) 0.0577(5) Uiso 1.000000 R . . .
C34 C 0.69891(12) 0.54255(9) 0.75762(8) 0.0464(4) Uani 1.000000 . . . .
C70 C 0.25510(13) 0.25138(9) 0.57963(8) 0.0479(4) Uani 1.000000 . . . .
H70a H 0.19014(19) 0.2556(2) 0.5769(5) 0.0719(7) Uiso 1.000000 GR . . .
H70b H 0.2629(7) 0.2423(3) 0.5415(2) 0.0719(7) Uiso 1.000000 GR . . .
H70c H 0.2810(6) 0.21493(14) 0.6057(3) 0.0719(7) Uiso 1.000000 GR . . .
C64 C 0.25539(12) 0.37613(10) 0.50855(7) 0.0487(4) Uani 1.000000 . . . .
H64 H 0.27600(12) 0.33885(10) 0.49173(7) 0.0585(5) Uiso 1.000000 R . . .
C66 C 0.16492(14) 0.54836(9) 0.58179(8) 0.0515(5) Uani 1.000000 . . . .
H66 H 0.18721(14) 0.54519(9) 0.62457(8) 0.0618(6) Uiso 1.000000 R . . .
C62 C 0.19226(13) 0.48447(10) 0.49854(7) 0.0480(4) Uani 1.000000 . . . .
H62 H 0.16961(13) 0.52166(10) 0.47498(7) 0.0577(5) Uiso 1.000000 R . . .
C15 C 0.58431(12) 0.35215(9) 0.90618(8) 0.0450(4) Uani 1.000000 . . . .
C35 C 0.72578(12) 0.53569(10) 0.82257(9) 0.0504(5) Uani 1.000000 . . . .
H35 H 0.68153(12) 0.50484(10) 0.83288(9) 0.0604(6) Uiso 1.000000 R . . .
C12 C 0.53755(13) 0.22518(9) 0.86440(8) 0.0510(5) Uani 1.000000 . . . .
H12 H 0.52222(13) 0.18153(9) 0.85056(8) 0.0612(5) Uiso 1.000000 R . . .
C30 C 0.60400(13) 0.51751(10) 0.66136(8) 0.0508(5) Uani 1.000000 . . . .
C17 C 0.40212(12) 0.23295(10) 0.74507(8) 0.0502(5) Uani 1.000000 . . . .
H17a H 0.4006(2) 0.1932(4) 0.7680(4) 0.0753(7) Uiso 1.000000 GR . . .
H17b H 0.35994(19) 0.2660(3) 0.7527(5) 0.0753(7) Uiso 1.000000 GR . . .
H17c H 0.3840(4) 0.2215(6) 0.70419(15) 0.0753(7) Uiso 1.000000 GR . . .
C63 C 0.22009(13) 0.42939(11) 0.47466(8) 0.0529(5) Uani 1.000000 . . . .
H63 H 0.21488(13) 0.42820(11) 0.43466(8) 0.0635(6) Uiso 1.000000 R . . .
C18 C 0.56394(13) 0.21395(9) 0.74335(9) 0.0512(5) Uani 1.000000 . . . .
H18a H 0.6255(2) 0.2326(3) 0.7546(5) 0.0768(7) Uiso 1.000000 GR . . .
H18b H 0.5638(7) 0.1712(2) 0.7624(5) 0.0768(7) Uiso 1.000000 GR . . .
H18c H 0.5445(5) 0.2077(5) 0.70163(11) 0.0768(7) Uiso 1.000000 GR . . .
C43 C 0.11929(12) 0.35952(10) 0.85562(8) 0.0498(5) Uani 1.000000 . . . .
H43 H 0.14300(12) 0.33808(10) 0.89152(8) 0.0597(5) Uiso 1.000000 R . . .
C71 C 0.40522(12) 0.31061(10) 0.60609(9) 0.0511(5) Uani 1.000000 . . . .
H71a H 0.41262(13) 0.3088(7) 0.56716(9) 0.0767(7) Uiso 1.000000 GR . . .
H71b H 0.43750(19) 0.3493(3) 0.6262(5) 0.0767(7) Uiso 1.000000 GR . . .
H71c H 0.4304(2) 0.2703(4) 0.6270(5) 0.0767(7) Uiso 1.000000 GR . . .
C13 C 0.56584(14) 0.23598(10) 0.92287(9) 0.0565(5) Uani 1.000000 . . . .
H13 H 0.56984(14) 0.20018(10) 0.94888(9) 0.0678(6) Uiso 1.000000 R . . .
C14 C 0.58823(13) 0.29914(11) 0.94317(8) 0.0541(5) Uani 1.000000 . . . .
H14 H 0.60679(13) 0.30658(11) 0.98344(8) 0.0649(6) Uiso 1.000000 R . . .
C31 C 0.65321(15) 0.56440(11) 0.63987(10) 0.0603(5) Uani 1.000000 . . . .
H31 H 0.63695(15) 0.57288(11) 0.59976(10) 0.0724(7) Uiso 1.000000 R . . .
C44 C 0.03171(13) 0.38309(11) 0.84153(8) 0.0560(5) Uani 1.000000 . . . .
H44 H -0.00494(13) 0.37744(11) 0.86720(8) 0.0672(6) Uiso 1.000000 R . . .
C33 C 0.74666(13) 0.58765(10) 0.73304(10) 0.0581(5) Uani 1.000000 . . . .
H33 H 0.79602(13) 0.61146(10) 0.75724(10) 0.0697(6) Uiso 1.000000 R . . .
C38 C 0.52631(15) 0.48110(12) 0.62084(8) 0.0626(6) Uani 1.000000 . . . .
H38 H 0.50522(15) 0.44593(12) 0.64330(8) 0.0751(7) Uiso 1.000000 R . . .
C52 C -0.00537(15) 0.53645(10) 0.71297(10) 0.0583(5) Uani 1.000000 . . . .
H52a H -0.0492(8) 0.53829(12) 0.7359(5) 0.0874(8) Uiso 1.000000 GR . . .
H52b H 0.0529(2) 0.5550(2) 0.7352(5) 0.0874(8) Uiso 1.000000 GR . . .
H52c H -0.0286(9) 0.56221(18) 0.67771(10) 0.0874(8) Uiso 1.000000 GR . . .
C67 C 0.06145(15) 0.55309(10) 0.56597(9) 0.0603(5) Uani 1.000000 . . . .
H67a H 0.04366(15) 0.5921(4) 0.5843(5) 0.0904(8) Uiso 1.000000 GR . . .
H67b H 0.03755(17) 0.5569(8) 0.52420(10) 0.0904(8) Uiso 1.000000 GR . . .
H67c H 0.03663(16) 0.5133(3) 0.5792(6) 0.0904(8) Uiso 1.000000 GR . . .
C51 C -0.08209(12) 0.43554(11) 0.66190(8) 0.0549(5) Uani 1.000000 . . . .
H51a H -0.0732(2) 0.3890(2) 0.6535(5) 0.0824(7) Uiso 1.000000 GR . . .
H51b H -0.1276(3) 0.4387(6) 0.6835(3) 0.0824(7) Uiso 1.000000 GR . . .
H51c H -0.1032(5) 0.4602(5) 0.6258(3) 0.0824(7) Uiso 1.000000 GR . . .
C59 C -0.06439(15) 0.18933(10) 0.55686(9) 0.0616(6) Uani 1.000000 . . . .
H59a H -0.1243(4) 0.1927(5) 0.5641(5) 0.0924(8) Uiso 1.000000 GR . . .
H59b H -0.0712(9) 0.1928(5) 0.51552(11) 0.0924(8) Uiso 1.000000 GR . . .
H59c H -0.0368(5) 0.14662(10) 0.5709(5) 0.0924(8) Uiso 1.000000 GR . . .
C37 C 0.72034(15) 0.60227(11) 0.85200(10) 0.0638(6) Uani 1.000000 . . . .
H37a H 0.7662(7) 0.6325(3) 0.8448(6) 0.0957(9) Uiso 1.000000 GR . . .
H37b H 0.6596(4) 0.6214(4) 0.8365(5) 0.0957(9) Uiso 1.000000 GR . . .
H37c H 0.7318(10) 0.59537(16) 0.89343(13) 0.0957(9) Uiso 1.000000 GR . . .
C32 C 0.72421(15) 0.59846(11) 0.67496(10) 0.0644(6) Uani 1.000000 . . . .
H32 H 0.75768(15) 0.62936(11) 0.65923(10) 0.0772(7) Uiso 1.000000 R . . .
C68 C 0.20425(17) 0.61145(10) 0.56372(11) 0.0753(7) Uani 1.000000 . . . .
H68a H 0.1818(10) 0.6168(5) 0.52200(14) 0.1130(11) Uiso 1.000000 GR . . .
H68b H 0.1854(10) 0.64956(14) 0.5827(6) 0.1130(11) Uiso 1.000000 GR . . .
H68c H 0.27082(18) 0.6086(4) 0.5748(7) 0.1130(11) Uiso 1.000000 GR . . .
C48 C 0.27280(16) 0.26638(11) 0.85125(11) 0.0697(6) Uani 1.000000 . . . .
H48a H 0.2464(10) 0.25951(15) 0.8834(5) 0.1045(10) Uiso 1.000000 GR . . .
H48b H 0.2375(9) 0.24167(14) 0.8177(2) 0.1045(10) Uiso 1.000000 GR . . .
H48c H 0.33590(19) 0.2507(2) 0.8619(7) 0.1045(10) Uiso 1.000000 GR . . .
C36 C 0.82104(13) 0.50588(12) 0.84541(10) 0.0653(6) Uani 1.000000 . . . .
H36a H 0.8226(3) 0.4621(4) 0.8284(5) 0.0980(9) Uiso 1.000000 GR . . .
H36b H 0.86575(19) 0.5348(4) 0.8352(6) 0.0980(9) Uiso 1.000000 GR . . .
H36c H 0.8357(5) 0.5018(7) 0.88727(12) 0.0980(9) Uiso 1.000000 GR . . .
C49 C 0.32917(14) 0.37933(14) 0.88659(10) 0.0703(6) Uani 1.000000 . . . .
H49a H 0.3312(9) 0.4257(2) 0.8750(2) 0.1055(10) Uiso 1.000000 GR . . .
H49b H 0.3031(7) 0.3767(7) 0.9193(3) 0.1055(10) Uiso 1.000000 GR . . .
H49c H 0.3910(3) 0.3611(5) 0.8976(5) 0.1055(10) Uiso 1.000000 GR . . .
C40 C 0.5547(2) 0.44740(14) 0.57196(10) 0.0821(8) Uani 1.000000 . . . .
H40a H 0.5737(12) 0.48101(15) 0.5484(5) 0.1231(12) Uiso 1.000000 GR . . .
H40b H 0.6055(9) 0.4172(7) 0.58794(10) 0.1231(12) Uiso 1.000000 GR . . .
H40c H 0.5032(4) 0.4224(8) 0.5482(5) 0.1231(12) Uiso 1.000000 GR . . .
C39 C 0.44642(17) 0.52722(16) 0.59612(10) 0.0844(8) Uani 1.000000 . . . .
H39a H 0.4267(9) 0.5474(8) 0.62752(11) 0.1265(12) Uiso 1.000000 GR . . .
H39b H 0.4652(4) 0.5620(6) 0.5735(7) 0.1265(12) Uiso 1.000000 GR . . .
H39c H 0.3960(5) 0.5020(2) 0.5714(7) 0.1265(12) Uiso 1.000000 GR . . .
C5 C 0.35481(14) 0.59928(8) 0.72815(8) 0.0495(5) Uani 1.000000 D U . .
H5 H 0.34006(14) 0.62499(8) 0.69400(8) 0.0594(5) Uiso 1.000000 R . . .
C6 C 0.44036(14) 0.59567(8) 0.75949(8) 0.0470(4) Uani 1.000000 D U . .
H6 H 0.48634(14) 0.61904(8) 0.74791(8) 0.0564(5) Uiso 1.000000 R . . .
C1 C 0.46515(12) 0.55484(9) 0.81326(7) 0.0416(4) Uani 1.000000 . . . .
H1 H 0.52531(12) 0.56704(9) 0.84002(7) 0.0499(5) Uiso 1.000000 R . . .
C4 C 0.28076(12) 0.56341(8) 0.74568(8) 0.0431(4) Uani 1.000000 . . . .
H4 H 0.21868(12) 0.58138(8) 0.72715(8) 0.0518(5) Uiso 1.000000 R . . .
C2 C 0.38859(12) 0.55629(9) 0.84100(7) 0.0427(4) Uani 1.000000 D U . .
H2 H 0.40212(12) 0.55394(9) 0.88165(7) 0.0513(5) Uiso 0.819(6) R . P 1
C3 C 0.30280(12) 0.56077(9) 0.81037(8) 0.0433(4) Uani 1.000000 D U . .
H3 H 0.25541(12) 0.56231(9) 0.82887(8) 0.0519(5) Uiso 0.181(6) R . P -1
C7 C 0.22662(15) 0.56260(12) 0.83860(10) 0.0482(8) Uani 0.819(6) D . P 1
H7a H 0.1912(7) 0.6032(4) 0.8274(6) 0.0722(11) Uiso 0.819(6) GR . P 1
H7b H 0.1871(6) 0.5241(4) 0.8264(5) 0.0722(11) Uiso 0.819(6) GR . P 1
H7c H 0.25189(16) 0.5616(8) 0.88040(10) 0.0722(11) Uiso 0.819(6) GR . P 1
C22 C 0.6883(8) 0.3677(7) 0.7801(5) 0.0352(19) Uani 0.57(2) D . P 2
C23 C 0.7405(5) 0.3355(4) 0.8290(4) 0.0400(15) Uani 0.57(2) D . P 2
H23 H 0.7266(5) 0.3409(4) 0.8646(4) 0.0480(18) Uiso 0.57(2) R . P 2
C27 C 0.7086(6) 0.3582(5) 0.7281(4) 0.0431(15) Uani 0.57(2) D . P 2
H27 H 0.6727(6) 0.3791(5) 0.6943(4) 0.0517(18) Uiso 0.57(2) R . P 2
C26 C 0.7820(6) 0.3180(4) 0.7256(5) 0.056(2) Uani 0.57(2) D . P 2
H26 H 0.7959(6) 0.3125(4) 0.6900(5) 0.068(2) Uiso 0.57(2) R . P 2
C24 C 0.8131(5) 0.2954(4) 0.8256(4) 0.0531(16) Uani 0.57(2) D . P 2
H24 H 0.8489(5) 0.2738(4) 0.8590(4) 0.064(2) Uiso 0.57(2) R . P 2
C25 C 0.8337(4) 0.2867(3) 0.7728(4) 0.0577(17) Uani 0.57(2) D . P 2
C28 C 0.9133(5) 0.2426(3) 0.7708(6) 0.077(2) Uani 0.57(2) D . P 2
H28a H 0.9618(10) 0.2474(13) 0.8066(9) 0.115(4) Uiso 0.57(2) GR . P 2
H28b H 0.8931(7) 0.1964(4) 0.7662(15) 0.115(4) Uiso 0.57(2) GR . P 2
H28c H 0.9363(16) 0.2556(11) 0.7384(11) 0.115(4) Uiso 0.57(2) GR . P 2
C22A C 0.6765(12) 0.3714(9) 0.7625(6) 0.039(3) Uani 0.43(2) D . P -2
C23A C 0.7359(8) 0.3398(6) 0.8076(6) 0.048(2) Uani 0.43(2) D . P -2
H23A H 0.7295(8) 0.3451(6) 0.8453(6) 0.057(3) Uiso 0.43(2) R . P -2
C24A C 0.8057(6) 0.2998(5) 0.7988(7) 0.055(3) Uani 0.43(2) D . P -2
H24A H 0.8467(6) 0.2788(5) 0.8306(7) 0.066(3) Uiso 0.43(2) R . P -2
C25A C 0.8157(10) 0.2906(7) 0.7436(9) 0.083(3) Uani 0.43(2) D . P -2
C26A C 0.7553(9) 0.3221(6) 0.6993(7) 0.065(3) Uani 0.43(2) D . P -2
H26A H 0.7598(9) 0.3151(6) 0.6614(7) 0.078(3) Uiso 0.43(2) R . P -2
C27A C 0.6868(10) 0.3641(7) 0.7074(6) 0.049(2) Uani 0.43(2) D . P -2
H27A H 0.6482(10) 0.3873(7) 0.6759(6) 0.058(3) Uiso 0.43(2) R . P -2
C28A C 0.8913(8) 0.2471(5) 0.7339(9) 0.083(3) Uani 0.43(2) D . P -2
H28d H 0.8836(19) 0.2019(7) 0.746(2) 0.125(5) Uiso 0.43(2) GR . P -2
H28e H 0.889(2) 0.247(2) 0.6931(10) 0.125(5) Uiso 0.43(2) GR . P -2
H28f H 0.9503(8) 0.2644(14) 0.7563(19) 0.125(5) Uiso 0.43(2) GR . P -2
C19 C 0.61393(15) 0.42039(11) 0.93027(8) 0.0604(5) Uani 1.000000 . . . .
H19 H 0.60433(15) 0.45106(11) 0.89673(8) 0.0724(7) Uiso 1.000000 R . . .
C20 C 0.71286(17) 0.42371(17) 0.96167(15) 0.1075(11) Uani 1.000000 . . . .
H20a H 0.7251(4) 0.3947(10) 0.9954(6) 0.1612(17) Uiso 1.000000 GR . . .
H20b H 0.74918(18) 0.4092(12) 0.9362(4) 0.1612(17) Uiso 1.000000 GR . . .
H20c H 0.7291(4) 0.4693(3) 0.9740(10) 0.1612(17) Uiso 1.000000 GR . . .
C21 C 0.55962(19) 0.44695(17) 0.96773(17) 0.1214(14) Uani 1.000000 . . . .
H21a H 0.4956(4) 0.4503(13) 0.9457(4) 0.182(2) Uiso 1.000000 GR . . .
H21b H 0.5651(15) 0.4172(7) 1.0005(7) 0.182(2) Uiso 1.000000 GR . . .
H21c H 0.5824(13) 0.4909(6) 0.9817(10) 0.182(2) Uiso 1.000000 GR . . .
C7A C 0.3887(16) 0.5630(15) 0.8951(7) 0.156(11) Uani 0.181(6) D . P -1
H7Aa H 0.425(12) 0.528(6) 0.9180(17) 0.234(16) Uiso 0.181(6) GR . P -1
H7Ab H 0.415(13) 0.606(4) 0.909(3) 0.234(16) Uiso 0.181(6) GR . P -1
H7Ac H 0.326(2) 0.560(10) 0.8982(14) 0.234(16) Uiso 0.181(6) GR . P -1


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
Al2 Al1 2.5521(6) . ?
Al2 N3 1.9441(13) . ?
Al2 N4 1.9510(13) . ?
Al2 C4 2.0209(17) . ?
Al1 N1 1.9485(14) . ?
Al1 N2 1.9445(14) . ?
Al1 C1 2.0160(17) . ?
N3 C9 1.3449(18) . ?
N3 C41 1.4257(18) . ?
N4 C60 1.4309(18) . ?
N4 C9 1.3360(19) . ?
N1 C10 1.426(2) . ?
N1 C8 1.340(2) . ?
N2 C8 1.341(2) . ?
N2 C29 1.431(2) . ?
C53 C58 1.400(2) . ?
C53 C9 1.477(2) . ?
C53 C54 1.393(2) . ?
C58 H58 0.9500 . ?
C58 C57 1.378(2) . ?
C60 C65 1.401(2) . ?
C60 C61 1.400(2) . ?
C41 C46 1.410(2) . ?
C41 C42 1.405(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.381(2) . ?
C57 H57 0.9500 . ?
C57 C56 1.389(2) . ?
C65 C69 1.515(2) . ?
C65 C64 1.401(2) . ?
C10 C11 1.398(2) . ?
C10 C15 1.410(2) . ?
C46 C50 1.519(2) . ?
C46 C45 1.392(2) . ?
C61 C66 1.521(3) . ?
C61 C62 1.398(2) . ?
C8 C22 1.522(12) . ?
C8 C22A 1.463(17) . ?
C56 C55 1.388(2) . ?
C56 C59 1.502(2) . ?
C16 H16 1.0000 . ?
C16 C11 1.522(2) . ?
C16 C17 1.527(2) . ?
C16 C18 1.530(2) . ?
C50 H50 1.0000 . ?
C50 C52 1.522(3) . ?
C50 C51 1.532(2) . ?
C29 C34 1.405(2) . ?
C29 C30 1.407(3) . ?
C55 H55 0.9500 . ?
C69 H69 1.0000 . ?
C69 C70 1.533(2) . ?
C69 C71 1.531(2) . ?
C11 C12 1.397(2) . ?
C42 C47 1.516(2) . ?
C42 C43 1.392(2) . ?
C47 H47 1.0000 . ?
C47 C48 1.523(3) . ?
C47 C49 1.518(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.382(3) . ?
C34 C35 1.519(3) . ?
C34 C33 1.398(3) . ?
C70 H70a 0.9800 . ?
C70 H70b 0.9800 . ?
C70 H70c 0.9800 . ?
C64 H64 0.9500 . ?
C64 C63 1.372(3) . ?
C66 H66 1.0000 . ?
C66 C67 1.524(3) . ?
C66 C68 1.524(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.374(3) . ?
C15 C14 1.387(3) . ?
C15 C19 1.518(3) . ?
C35 H35 1.0000 . ?
C35 C37 1.535(3) . ?
C35 C36 1.532(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(3) . ?
C30 C31 1.395(3) . ?
C30 C38 1.509(3) . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C63 H63 0.9500 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.373(3) . ?
C71 H71a 0.9800 . ?
C71 H71b 0.9800 . ?
C71 H71c 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.377(3) . ?
C14 H14 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.367(3) . ?
C44 H44 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.371(3) . ?
C38 H38 1.0000 . ?
C38 C40 1.527(3) . ?
C38 C39 1.523(4) . ?
C52 H52a 0.9800 . ?
C52 H52b 0.9800 . ?
C52 H52c 0.9800 . ?
C67 H67a 0.9800 . ?
C67 H67b 0.9800 . ?
C67 H67c 0.9800 . ?
C51 H51a 0.9800 . ?
C51 H51b 0.9800 . ?
C51 H51c 0.9800 . ?
C59 H59a 0.9800 . ?
C59 H59b 0.9800 . ?
C59 H59c 0.9800 . ?
C37 H37a 0.9800 . ?
C37 H37b 0.9800 . ?
C37 H37c 0.9800 . ?
C32 H32 0.9500 . ?
C68 H68a 0.9800 . ?
C68 H68b 0.9800 . ?
C68 H68c 0.9800 . ?
C48 H48a 0.9800 . ?
C48 H48b 0.9800 . ?
C48 H48c 0.9800 . ?
C36 H36a 0.9800 . ?
C36 H36b 0.9800 . ?
C36 H36c 0.9800 . ?
C49 H49a 0.9800 . ?
C49 H49b 0.9800 . ?
C49 H49c 0.9800 . ?
C40 H40a 0.9800 . ?
C40 H40b 0.9800 . ?
C40 H40c 0.9800 . ?
C39 H39a 0.9800 . ?
C39 H39b 0.9800 . ?
C39 H39c 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.322(3) . ?
C5 C4 1.499(3) . ?
C6 H6 0.9500 . ?
C6 C1 1.500(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.499(2) . ?
C4 H4 1.0000 . ?
C4 C3 1.510(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.321(2) . ?
C2 C7A 1.316(17) . ?
C3 H3 0.9500 . ?
C3 C7 1.502(3) . ?
C7 H7a 0.9800 . ?
C7 H7b 0.9800 . ?
C7 H7c 0.9800 . ?
C22 C23 1.395(9) . ?
C22 C27 1.388(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(10) . ?
C27 H27 0.9500 . ?
C27 C26 1.400(11) . ?
C26 H26 0.9500 . ?
C26 C25 1.355(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.408(8) . ?
C25 C28 1.518(6) . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C22A C23A 1.372(13) . ?
C22A C27A 1.392(12) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.399(13) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.397(13) . ?
C25A C26A 1.366(13) . ?
C25A C28A 1.520(11) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.403(16) . ?
C27A H27A 0.9500 . ?
C28A H28d 0.9800 . ?
C28A H28e 0.9800 . ?
C28A H28f 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.497(3) . ?
C19 C21 1.486(3) . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C7A H7Aa 0.9800 . ?
C7A H7Ab 0.9800 . ?
C7A H7Ac 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
N3 Al2 Al1 132.72(4) . . ?
N4 Al2 Al1 129.31(4) . . ?
N4 Al2 N3 68.32(5) . . ?
C4 Al2 Al1 93.66(5) . . ?
C4 Al2 N3 114.24(7) . . ?
C4 Al2 N4 120.78(7) . . ?
N1 Al1 Al2 131.40(4) . . ?
N2 Al1 Al2 132.71(5) . . ?
N2 Al1 N1 68.36(6) . . ?
C1 Al1 Al2 94.11(5) . . ?
C1 Al1 N1 121.73(7) . . ?
C1 Al1 N2 109.63(7) . . ?
C9 N3 Al2 91.08(9) . . ?
C41 N3 Al2 140.28(10) . . ?
C41 N3 C9 125.27(12) . . ?
C60 N4 Al2 143.42(10) . . ?
C9 N4 Al2 91.05(9) . . ?
C9 N4 C60 125.07(12) . . ?
C10 N1 Al1 142.27(10) . . ?
C8 N1 Al1 91.03(10) . . ?
C8 N1 C10 125.90(14) . . ?
C8 N2 Al1 91.18(10) . . ?
C29 N2 Al1 138.39(12) . . ?
C29 N2 C8 125.09(14) . . ?
C9 C53 C58 122.26(13) . . ?
C54 C53 C58 118.19(14) . . ?
C54 C53 C9 119.45(13) . . ?
H58 C58 C53 119.82(9) . . ?
C57 C58 C53 120.36(15) . . ?
C57 C58 H58 119.82(9) . . ?
C65 C60 N4 121.52(14) . . ?
C61 C60 N4 117.06(14) . . ?
C61 C60 C65 121.41(14) . . ?
N4 C9 N3 109.33(13) . . ?
C53 C9 N3 124.58(13) . . ?
C53 C9 N4 125.95(13) . . ?
C46 C41 N3 120.83(13) . . ?
C42 C41 N3 118.48(13) . . ?
C42 C41 C46 120.46(14) . . ?
H54 C54 C53 119.64(9) . . ?
C55 C54 C53 120.73(15) . . ?
C55 C54 H54 119.64(10) . . ?
H57 C57 C58 119.25(9) . . ?
C56 C57 C58 121.51(15) . . ?
C56 C57 H57 119.25(10) . . ?
C69 C65 C60 123.29(14) . . ?
C64 C65 C60 117.65(16) . . ?
C64 C65 C69 119.05(15) . . ?
C11 C10 N1 121.66(14) . . ?
C15 C10 N1 117.37(15) . . ?
C15 C10 C11 120.93(16) . . ?
C50 C46 C41 124.00(14) . . ?
C45 C46 C41 118.23(15) . . ?
C45 C46 C50 117.64(14) . . ?
C66 C61 C60 122.28(14) . . ?
C62 C61 C60 118.21(16) . . ?
C62 C61 C66 119.51(15) . . ?
N2 C8 N1 109.29(14) . . ?
C22 C8 N1 121.0(5) . . ?
C22 C8 N2 129.7(5) . . ?
C22A C8 N1 132.3(7) . . ?
C22A C8 N2 117.2(7) . . ?
C22A C8 C22 16.1(7) . . ?
C55 C56 C57 117.98(15) . . ?
C59 C56 C57 121.02(16) . . ?
C59 C56 C55 121.00(16) . . ?
C11 C16 H16 108.00(9) . . ?
C17 C16 H16 108.00(10) . . ?
C17 C16 C11 111.13(14) . . ?
C18 C16 H16 108.00(10) . . ?
C18 C16 C11 110.98(15) . . ?
C18 C16 C17 110.61(15) . . ?
H50 C50 C46 107.91(8) . . ?
C52 C50 C46 111.02(15) . . ?
C52 C50 H50 107.91(10) . . ?
C51 C50 C46 111.81(14) . . ?
C51 C50 H50 107.91(10) . . ?
C51 C50 C52 110.14(15) . . ?
C34 C29 N2 120.51(16) . . ?
C30 C29 N2 118.97(15) . . ?
C30 C29 C34 120.31(16) . . ?
C56 C55 C54 121.20(15) . . ?
H55 C55 C54 119.40(10) . . ?
H55 C55 C56 119.40(10) . . ?
H69 C69 C65 107.91(8) . . ?
C70 C69 C65 112.20(14) . . ?
C70 C69 H69 107.91(10) . . ?
C71 C69 C65 110.68(15) . . ?
C71 C69 H69 107.91(10) . . ?
C71 C69 C70 110.06(14) . . ?
C16 C11 C10 123.14(15) . . ?
C12 C11 C10 117.99(16) . . ?
C12 C11 C16 118.87(16) . . ?
C47 C42 C41 122.25(14) . . ?
C43 C42 C41 118.64(15) . . ?
C43 C42 C47 119.10(15) . . ?
H47 C47 C42 107.60(9) . . ?
C48 C47 C42 111.67(16) . . ?
C48 C47 H47 107.60(11) . . ?
C49 C47 C42 111.12(16) . . ?
C49 C47 H47 107.60(11) . . ?
C49 C47 C48 111.03(17) . . ?
H45 C45 C46 119.18(10) . . ?
C44 C45 C46 121.64(16) . . ?
C44 C45 H45 119.18(10) . . ?
C35 C34 C29 123.38(16) . . ?
C33 C34 C29 118.25(18) . . ?
C33 C34 C35 118.36(17) . . ?
H70a C70 C69 109.5 . . ?
H70b C70 C69 109.5 . . ?
H70b C70 H70a 109.5 . . ?
H70c C70 C69 109.5 . . ?
H70c C70 H70a 109.5 . . ?
H70c C70 H70b 109.5 . . ?
H64 C64 C65 119.22(11) . . ?
C63 C64 C65 121.56(18) . . ?
C63 C64 H64 119.22(11) . . ?
H66 C66 C61 107.53(9) . . ?
C67 C66 C61 111.92(15) . . ?
C67 C66 H66 107.53(11) . . ?
C68 C66 C61 112.31(18) . . ?
C68 C66 H66 107.53(12) . . ?
C68 C66 C67 109.78(16) . . ?
H62 C62 C61 119.48(11) . . ?
C63 C62 C61 121.04(17) . . ?
C63 C62 H62 119.48(10) . . ?
C14 C15 C10 118.46(17) . . ?
C19 C15 C10 121.64(16) . . ?
C19 C15 C14 119.87(17) . . ?
H35 C35 C34 107.75(9) . . ?
C37 C35 C34 111.52(18) . . ?
C37 C35 H35 107.75(11) . . ?
C36 C35 C34 111.80(16) . . ?
C36 C35 H35 107.75(12) . . ?
C36 C35 C37 110.08(16) . . ?
H12 C12 C11 119.14(11) . . ?
C13 C12 C11 121.71(18) . . ?
C13 C12 H12 119.14(12) . . ?
C31 C30 C29 118.38(18) . . ?
C38 C30 C29 121.79(16) . . ?
C38 C30 C31 119.81(18) . . ?
H17a C17 C16 109.5 . . ?
H17b C17 C16 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C16 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
C62 C63 C64 120.03(16) . . ?
H63 C63 C64 119.99(11) . . ?
H63 C63 C62 119.99(10) . . ?
H18a C18 C16 109.5 . . ?
H18b C18 C16 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C16 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H43 C43 C42 119.22(10) . . ?
C44 C43 C42 121.56(17) . . ?
C44 C43 H43 119.22(10) . . ?
H71a C71 C69 109.5 . . ?
H71b C71 C69 109.5 . . ?
H71b C71 H71a 109.5 . . ?
H71c C71 C69 109.5 . . ?
H71c C71 H71a 109.5 . . ?
H71c C71 H71b 109.5 . . ?
H13 C13 C12 120.31(12) . . ?
C14 C13 C12 119.38(18) . . ?
C14 C13 H13 120.31(11) . . ?
C13 C14 C15 121.52(18) . . ?
H14 C14 C15 119.24(11) . . ?
H14 C14 C13 119.24(11) . . ?
H31 C31 C30 119.09(12) . . ?
C32 C31 C30 121.8(2) . . ?
C32 C31 H31 119.09(13) . . ?
C43 C44 C45 119.46(16) . . ?
H44 C44 C45 120.27(10) . . ?
H44 C44 C43 120.27(10) . . ?
H33 C33 C34 119.10(12) . . ?
C32 C33 C34 121.80(19) . . ?
C32 C33 H33 119.10(11) . . ?
H38 C38 C30 107.83(11) . . ?
C40 C38 C30 112.46(18) . . ?
C40 C38 H38 107.83(13) . . ?
C39 C38 C30 111.16(19) . . ?
C39 C38 H38 107.83(12) . . ?
C39 C38 C40 109.6(2) . . ?
H52a C52 C50 109.5 . . ?
H52b C52 C50 109.5 . . ?
H52b C52 H52a 109.5 . . ?
H52c C52 C50 109.5 . . ?
H52c C52 H52a 109.5 . . ?
H52c C52 H52b 109.5 . . ?
H67a C67 C66 109.5 . . ?
H67b C67 C66 109.5 . . ?
H67b C67 H67a 109.5 . . ?
H67c C67 C66 109.5 . . ?
H67c C67 H67a 109.5 . . ?
H67c C67 H67b 109.5 . . ?
H51a C51 C50 109.5 . . ?
H51b C51 C50 109.5 . . ?
H51b C51 H51a 109.5 . . ?
H51c C51 C50 109.5 . . ?
H51c C51 H51a 109.5 . . ?
H51c C51 H51b 109.5 . . ?
H59a C59 C56 109.5 . . ?
H59b C59 C56 109.5 . . ?
H59b C59 H59a 109.5 . . ?
H59c C59 C56 109.5 . . ?
H59c C59 H59a 109.5 . . ?
H59c C59 H59b 109.5 . . ?
H37a C37 C35 109.5 . . ?
H37b C37 C35 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C35 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
C33 C32 C31 119.42(18) . . ?
H32 C32 C31 120.29(12) . . ?
H32 C32 C33 120.29(11) . . ?
H68a C68 C66 109.5 . . ?
H68b C68 C66 109.5 . . ?
H68b C68 H68a 109.5 . . ?
H68c C68 C66 109.5 . . ?
H68c C68 H68a 109.5 . . ?
H68c C68 H68b 109.5 . . ?
H48a C48 C47 109.5 . . ?
H48b C48 C47 109.5 . . ?
H48b C48 H48a 109.5 . . ?
H48c C48 C47 109.5 . . ?
H48c C48 H48a 109.5 . . ?
H48c C48 H48b 109.5 . . ?
H36a C36 C35 109.5 . . ?
H36b C36 C35 109.5 . . ?
H36b C36 H36a 109.5 . . ?
H36c C36 C35 109.5 . . ?
H36c C36 H36a 109.5 . . ?
H36c C36 H36b 109.5 . . ?
H49a C49 C47 109.5 . . ?
H49b C49 C47 109.5 . . ?
H49b C49 H49a 109.5 . . ?
H49c C49 C47 109.5 . . ?
H49c C49 H49a 109.5 . . ?
H49c C49 H49b 109.5 . . ?
H40a C40 C38 109.5 . . ?
H40b C40 C38 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 C38 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
H39a C39 C38 109.5 . . ?
H39b C39 C38 109.5 . . ?
H39b C39 H39a 109.5 . . ?
H39c C39 C38 109.5 . . ?
H39c C39 H39a 109.5 . . ?
H39c C39 H39b 109.5 . . ?
C6 C5 H5 119.50(11) . . ?
C4 C5 H5 119.50(10) . . ?
C4 C5 C6 120.99(17) . . ?
H6 C6 C5 119.85(11) . . ?
C1 C6 C5 120.30(17) . . ?
C1 C6 H6 119.85(10) . . ?
C6 C1 Al1 95.86(10) . . ?
H1 C1 Al1 113.35(5) . . ?
H1 C1 C6 113.35(10) . . ?
C2 C1 Al1 110.07(11) . . ?
C2 C1 C6 109.55(15) . . ?
C2 C1 H1 113.35(9) . . ?
C5 C4 Al2 103.90(11) . . ?
H4 C4 Al2 113.20(5) . . ?
H4 C4 C5 113.20(10) . . ?
C3 C4 Al2 102.68(11) . . ?
C3 C4 C5 109.79(15) . . ?
C3 C4 H4 113.20(9) . . ?
H2 C2 C1 119.15(10) . . ?
C3 C2 C1 121.70(16) . . ?
C3 C2 H2 119.15(10) . . ?
C7A C2 C1 131.2(11) . . ?
C7A C2 H2 14.9(12) . . ?
C7A C2 C3 106.4(11) . . ?
C2 C3 C4 119.40(16) . . ?
H3 C3 C4 120.30(9) . . ?
H3 C3 C2 120.30(10) . . ?
C7 C3 C4 119.30(16) . . ?
C7 C3 C2 121.29(17) . . ?
C7 C3 H3 1.13(11) . . ?
H7a C7 C3 109.5 . . ?
H7b C7 C3 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 C3 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
C23 C22 C8 125.9(8) . . ?
C27 C22 C8 114.8(7) . . ?
C27 C22 C23 119.1(9) . . ?
H23 C23 C22 119.9(6) . . ?
C24 C23 C22 120.1(6) . . ?
C24 C23 H23 119.9(3) . . ?
H27 C27 C22 120.0(5) . . ?
C26 C27 C22 119.9(7) . . ?
C26 C27 H27 120.0(4) . . ?
H26 C26 C27 119.2(4) . . ?
C25 C26 C27 121.6(6) . . ?
C25 C26 H26 119.2(4) . . ?
H24 C24 C23 119.9(3) . . ?
C25 C24 C23 120.3(5) . . ?
C25 C24 H24 119.9(3) . . ?
C24 C25 C26 118.9(5) . . ?
C28 C25 C26 122.4(6) . . ?
C28 C25 C24 118.7(5) . . ?
H28a C28 C25 109.5 . . ?
H28b C28 C25 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C25 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
C23A C22A C8 116.0(11) . . ?
C27A C22A C8 124.7(11) . . ?
C27A C22A C23A 119.4(13) . . ?
H23A C23A C22A 119.6(8) . . ?
C24A C23A C22A 120.9(10) . . ?
C24A C23A H23A 119.6(5) . . ?
H24A C24A C23A 119.7(5) . . ?
C25A C24A C23A 120.6(8) . . ?
C25A C24A H24A 119.7(6) . . ?
C26A C25A C24A 117.6(9) . . ?
C28A C25A C24A 120.6(10) . . ?
C28A C25A C26A 121.8(10) . . ?
H26A C26A C25A 118.6(6) . . ?
C27A C26A C25A 122.8(9) . . ?
C27A C26A H26A 118.6(5) . . ?
C26A C27A C22A 118.8(10) . . ?
H27A C27A C22A 120.6(8) . . ?
H27A C27A C26A 120.6(5) . . ?
H28d C28A C25A 109.5 . . ?
H28e C28A C25A 109.5 . . ?
H28e C28A H28d 109.5 . . ?
H28f C28A C25A 109.5 . . ?
H28f C28A H28d 109.5 . . ?
H28f C28A H28e 109.5 . . ?
H19 C19 C15 106.80(10) . . ?
C20 C19 C15 112.95(19) . . ?
C20 C19 H19 106.80(18) . . ?
C21 C19 C15 113.9(2) . . ?
C21 C19 H19 106.80(18) . . ?
C21 C19 C20 109.2(2) . . ?
H20a C20 C19 109.5 . . ?
H20b C20 C19 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C19 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H21a C21 C19 109.5 . . ?
H21b C21 C19 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C19 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H7Aa C7A C2 109.5 . . ?
H7Ab C7A C2 109.5 . . ?
H7Ab C7A H7Aa 109.5 . . ?
H7Ac C7A C2 109.5 . . ?
H7Ac C7A H7Aa 109.5 . . ?
H7Ac C7A H7Ab 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
Al2 N3 C9 N4 -4.26(9) . . . . ?
Al2 N3 C9 C53 171.75(7) . . . . ?
Al2 N3 C41 C46 98.91(16) . . . . ?
Al2 N3 C41 C42 -75.51(17) . . . . ?
Al2 N4 C60 C65 100.43(18) . . . . ?
Al2 N4 C60 C61 -78.74(18) . . . . ?
Al2 N4 C9 N3 4.24(9) . . . . ?
Al2 N4 C9 C53 -171.70(7) . . . . ?
Al2 C4 C5 C6 -76.35(13) . . . . ?
Al2 C4 C3 C2 76.57(13) . . . . ?
Al2 C4 C3 C7 -102.82(13) . . . . ?
Al1 N1 C10 C11 92.79(18) . . . . ?
Al1 N1 C10 C15 -84.97(18) . . . . ?
Al1 N1 C8 N2 3.37(10) . . . . ?
Al1 N1 C8 C22 -177.4(6) . . . . ?
Al1 N1 C8 C22A -162.9(9) . . . . ?
Al1 N2 C8 N1 -3.38(10) . . . . ?
Al1 N2 C8 C22 177.5(6) . . . . ?
Al1 N2 C8 C22A 165.3(8) . . . . ?
Al1 N2 C29 C34 84.59(18) . . . . ?
Al1 N2 C29 C30 -90.18(18) . . . . ?
Al1 C1 C6 C5 80.76(12) . . . . ?
Al1 C1 C2 C3 -71.89(14) . . . . ?
Al1 C1 C2 C7A 118.9(17) . . . . ?
N3 C9 N4 C60 178.04(11) . . . . ?
N3 C9 C53 C58 145.21(15) . . . . ?
N3 C9 C53 C54 -38.45(17) . . . . ?
N3 C41 C46 C50 0.22(18) . . . . ?
N3 C41 C46 C45 -175.63(15) . . . . ?
N3 C41 C42 C47 -3.84(17) . . . . ?
N3 C41 C42 C43 174.97(15) . . . . ?
N4 C60 C65 C69 -3.54(17) . . . . ?
N4 C60 C65 C64 177.47(15) . . . . ?
N4 C60 C61 C66 1.59(17) . . . . ?
N4 C60 C61 C62 -177.55(14) . . . . ?
N4 C9 C53 C58 -39.44(17) . . . . ?
N4 C9 C53 C54 136.90(15) . . . . ?
N1 C10 C11 C16 1.90(18) . . . . ?
N1 C10 C11 C12 -178.61(16) . . . . ?
N1 C10 C15 C14 177.74(15) . . . . ?
N1 C10 C15 C19 -4.26(18) . . . . ?
N1 C8 N2 C29 154.81(12) . . . . ?
N1 C8 C22 C23 -31.4(5) . . . . ?
N1 C8 C22 C27 143.8(8) . . . . ?
N1 C8 C22A C23A -44.7(7) . . . . ?
N1 C8 C22A C27A 133.6(12) . . . . ?
N2 C8 C22 C23 147.7(9) . . . . ?
N2 C8 C22 C27 -37.2(5) . . . . ?
N2 C8 C22A C23A 149.9(11) . . . . ?
N2 C8 C22A C27A -31.8(7) . . . . ?
N2 C29 C34 C35 2.7(2) . . . . ?
N2 C29 C34 C33 -176.24(17) . . . . ?
N2 C29 C30 C31 174.88(18) . . . . ?
N2 C29 C30 C38 -3.7(2) . . . . ?
C53 C58 C57 C56 -1.59(18) . . . . ?
C53 C54 C55 C56 -1.07(19) . . . . ?
C58 C57 C56 C55 1.69(19) . . . . ?
C58 C57 C56 C59 -177.67(17) . . . . ?
C60 C65 C69 C70 123.90(17) . . . . ?
C60 C65 C69 C71 -112.73(17) . . . . ?
C60 C65 C64 C63 0.84(19) . . . . ?
C60 C61 C66 C67 -103.28(18) . . . . ?
C60 C61 C66 C68 132.70(18) . . . . ?
C60 C61 C62 C63 -0.58(19) . . . . ?
C41 C46 C50 C52 -110.56(18) . . . . ?
C41 C46 C50 C51 126.00(17) . . . . ?
C41 C46 C45 C44 1.1(2) . . . . ?
C41 C42 C47 C48 -124.41(19) . . . . ?
C41 C42 C47 C49 111.02(19) . . . . ?
C41 C42 C43 C44 0.6(2) . . . . ?
C54 C55 C56 C57 -0.4(2) . . . . ?
C54 C55 C56 C59 179.00(17) . . . . ?
C65 C64 C63 C62 1.8(2) . . . . ?
C10 C11 C16 C17 -119.36(17) . . . . ?
C10 C11 C16 C18 117.12(17) . . . . ?
C10 C11 C12 C13 1.0(2) . . . . ?
C10 C15 C14 C13 1.0(2) . . . . ?
C10 C15 C19 C20 -113.8(2) . . . . ?
C10 C15 C19 C21 121.0(2) . . . . ?
C46 C45 C44 C43 0.0(2) . . . . ?
C61 C62 C63 C64 -1.9(2) . . . . ?
C8 C22 C23 C24 176.2(10) . . . . ?
C8 C22 C27 C26 -177.0(8) . . . . ?
C8 C22A C23A C24A 177.6(11) . . . . ?
C8 C22A C27A C26A -175.3(14) . . . . ?
C16 C11 C12 C13 -179.50(17) . . . . ?
C29 C34 C35 C37 -122.09(19) . . . . ?
C29 C34 C35 C36 114.19(19) . . . . ?
C29 C34 C33 C32 1.5(2) . . . . ?
C29 C30 C31 C32 1.5(2) . . . . ?
C29 C30 C38 C40 -127.4(2) . . . . ?
C29 C30 C38 C39 109.3(2) . . . . ?
C11 C12 C13 C14 -0.1(2) . . . . ?
C42 C43 C44 C45 -0.9(2) . . . . ?
C34 C33 C32 C31 0.0(2) . . . . ?
C15 C14 C13 C12 -1.0(2) . . . . ?
C30 C31 C32 C33 -1.6(3) . . . . ?
C5 C6 C1 C2 -32.97(18) . . . . ?
C5 C4 C3 C2 -33.46(17) . . . . ?
C5 C4 C3 C7 147.15(16) . . . . ?
C6 C1 C2 C3 32.30(17) . . . . ?
C6 C1 C2 C7A -137.0(17) . . . . ?
C1 C2 C3 C4 1.0(2) . . . . ?
C1 C2 C3 C7 -179.64(18) . . . . ?
C4 C3 C2 C7A 172.6(13) . . . . ?
C22 C23 C24 C25 -0.6(12) . . . . ?
C22 C27 C26 C25 1.1(12) . . . . ?
C23 C24 C25 C26 0.2(9) . . . . ?
C23 C24 C25 C28 -180.0(6) . . . . ?
C27 C26 C25 C24 -0.5(10) . . . . ?
C27 C26 C25 C28 179.7(6) . . . . ?
C22A C23A C24A C25A -0.9(17) . . . . ?
C22A C27A C26A C25A -3.7(18) . . . . ?
C23A C24A C25A C26A 0.2(12) . . . . ?
C23A C24A C25A C28A -179.8(10) . . . . ?
C24A C25A C26A C27A 2.1(15) . . . . ?

_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 0.000 0.500 1.000 708.2 120.0 '0.5 hexane'
2 0.500 0.000 0.500 708.2 120.0 '0.5 hexane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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
;
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C8 C22 1 2
C8 C23 1 10
C8 C27 1 11
C8 C22A 1 2
C8 C23A 1 10
C8 C27A 1 11
C5 C6 1 1
C2 C3 1 1
C7 C3 1 22
C22 C23 1 3
C22 C27 1 4
C22 C26 1 12
C22 C24 1 13
C23 C27 1 14
C23 C24 1 5
C23 C25 1 15
C27 C26 1 6
C27 C25 1 16
C26 C24 1 17
C26 C25 1 7
C26 C28 1 18
C24 C25 1 8
C24 C28 1 19
C25 C28 1 9
C22A C23A 1 3
C22A C24A 1 13
C22A C26A 1 12
C22A C27A 1 21
C22A C27A 1 4
C23A C24A 1 5
C23A C24A 1 20
C23A C25A 1 15
C23A C27A 1 14
C24A C23A 1 21
C24A C25A 1 8
C24A C28A 1 19
C25A C26A 1 20
C25A C28A 1 9
C26A C24A 1 17
C26A C25A 1 21
C26A C25A 1 7
C26A C28A 1 18
C27A C22A 1 20
C27A C25A 1 16
C27A C26A 1 6
C7A C2 1 22

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0400 1.3216 0.0005 0.0005
2 0.0200 1.4925 0.0294 0.0294
3 0.0200 1.3835 0.0113 0.0113
4 0.0200 1.3901 0.0020 0.0020
5 0.0200 1.3966 0.0027 0.0027
6 0.0200 1.4015 0.0011 0.0011
7 0.0200 1.3604 0.0052 0.0052
8 0.0200 1.4027 0.0056 0.0056
9 0.0200 1.5187 0.0009 0.0009
10 0.0400 2.5013 0.0968 0.0968
11 0.0400 2.4907 0.0382 0.0382
12 0.0400 2.4096 0.0045 0.0045
13 0.0400 2.4136 0.0029 0.0029
14 0.0400 2.3929 0.0067 0.0067
15 0.0400 2.4295 0.0009 0.0009
16 0.0400 2.4181 0.0122 0.0122
17 0.0400 2.3714 0.0085 0.0085
18 0.0400 2.5204 0.0019 0.0019
19 0.0400 2.5265 0.0079 0.0079
20 0.0400 1.3857 0.0145 0.0201
21 0.0200 1.3857 0.0145 0.0201
22 0.0200 1.4092 0.0929 0.0929

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C5 C6 0.0400
C2 C3 0.0400

_exptl_crystal_recrystallization_method 'Slow evaporation from hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
