# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_MaHa101_DeDh_a
_database_code_depnum_ccdc_archive 'CCDC 2107311'
loop_
_audit_author_name
_audit_author_address
' Marcel Harterich'
; Institut fuer Anorganische Chemie    Universitaet Wuerzburg    Am Hubland    
Germany
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2n (K.Radacki 2005-21)'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H39 Al N2'
_chemical_formula_sum            'C31 H39 Al N2'
_chemical_formula_weight         466.62

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'
N N 0.0311 0.0180 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.67310(10)
_cell_length_b                   13.6845(2)
_cell_length_c                   22.6164(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.0260(10)
_cell_angle_gamma                90
_cell_volume                     2673.95(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13227
_cell_measurement_theta_min      3.9180
_cell_measurement_theta_max      76.9700


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    0.805
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66191
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020) Empirical 
absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK 
scaling algorithm.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0449
0 0 1 0.0232
0 0 -1 0.0202
0 -1 2 0.0384
0 1 -2 0.0425
0 -1 1 0.0410
1 2 2 0.1185
0 1 0 0.0833
0 -1 0 0.0431
1 0 2 0.1053
-1 1 -2 0.0732
-2 -1 -1 0.0947
-2 1 0 0.1013
-1 2 1 0.0993
2 -2 -1 0.1131
1 0 -1 0.1099
2 2 -1 0.1272

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(6)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (PhotonJet)'
_diffrn_measurement_device_type  'Rigaku OD XtaLAB Synergy-S'

_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
 --------------------------------------------------------------------------
   1  ω     48.00  74.00   0.50    0.13    --   47.45  34.00 -97.00   52
   2  ω    106.00 178.00   0.50    0.51    --  107.75 125.00  90.00  144
   3  ω    103.00 178.00   0.50    0.51    --  107.75  34.00 -97.00  150
   4  ω     95.00 160.00   0.50    0.51    --  107.75  30.00-150.00  130
   5  ω    -26.00  26.00   0.50    0.13    --   47.45 -19.00 -60.00  104
   6  ω     41.00  70.00   0.50    0.51    --  107.75 -77.00   0.00   58
   7  ω     79.00 106.00   0.50    0.51    --  107.75 -77.00   0.00   54
   8  ω     46.00  71.00   0.50    0.51    --  107.75 -61.00   0.00   50
   9  ω     39.00  70.00   0.50    0.51    --  107.75 -61.00  60.00   62
  10  ω     56.00  82.00   0.50    0.51    --  107.75 -77.00  90.00   52
  11  ω     36.00  98.00   0.50    0.51    --  107.75 -77.00 150.00  124
  12  ω     36.00  89.00   0.50    0.51    --  107.75 -77.00 120.00  106
  13  ω     37.00  71.00   0.50    0.51    --  107.75 -61.00  30.00   68
  14  ω      6.00  33.00   0.50    0.13    --   47.45 -34.00 104.00   54
  15  ω     35.00  62.00   0.50    0.51    --  107.75 -61.00 -30.00   54
  16  ω     37.00  63.00   0.50    0.51    --  107.75 -61.00-120.00   52
  17  ω     45.00  71.00   0.50    0.51    --  107.75 -61.00-150.00   52
  18  ω    -24.00  27.00   0.50    0.13    --  -47.45  19.00-180.00  102
  19  ω    -16.00  27.00   0.50    0.13    --  -47.45  34.00 -97.00   86
  20  ω    -67.00 -25.00   0.50    0.51    --  -86.25  61.00 -30.00   84
  21  ω    -39.00 -14.00   0.50    0.51    --  -86.25  34.00 -97.00   50
  22  ω    -44.00 -14.00   0.50    0.51    --  -86.25  45.00  60.00   60
  23  ω     45.00 105.00   0.50    0.51    --  107.75 -94.00-180.00  120
  24  ω     40.00  66.00   0.50    0.51    --  107.75-125.00-180.00   52
  25  ω   -122.00 -87.00   0.50    0.13    --  -47.45 -34.00 104.00   70
  26  ω   -141.00-116.00   0.50    0.51    --  -86.25 -34.00 104.00   50
  27  ω    -67.00 -38.00   0.50    0.13    --  -47.45 -34.00 104.00   58
  28  ω   -120.00 -93.00   0.50    0.13    --  -47.45-125.00 -30.00   54
  29  ω   -114.00 -81.00   0.50    0.13    --  -47.45-125.00-150.00   66

;

_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'HPAD area detector (HyPix 6000)'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            19589
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.779
_diffrn_reflns_theta_max         77.488
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5475
_reflns_number_gt                4900
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
The atomic displacement parameters of atoms N1 to C9 of the residues 2 and 12 
(IMEM) were restraint with RIGU keyword in ShelXL input ('enhanced rigid 
bond' restraint for all bonds in the connectivity list. Standard values of 
0.004 for both parameters s1 and s2 were used).
The displacement parameters of atoms N1 to C9 of the residues 2 and 12 
(IMEM) were restrained to the same value with similarity restraint SIMU.
The distances between atoms Al1 of residue 1 (MAIN) and C2 of residues 2 and 12 
(IMEM) were restrained during refinement to the same value using SADI.
The 1-2 and 1-3 distances in N1 to C9 of residues 2 and 12 (IMEM) residues were 
restrained to the same values with SAME.

All Hydrogen atoms except H1 and H2 of residue 1 (MAIN)  were assigned to idealised 
positions. The coordinate of H1 and H2 of residue 1 (MAIN) was refined freely. 


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+0.7906P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5475
_refine_ls_number_parameters     411
_refine_ls_number_restraints     437
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_1 Al 0.75643(4) 0.62686(3) 0.66028(2) 0.01842(10) Uani 1 1 d D . . . .
H2_1 H 0.6619(19) 0.5357(12) 0.6639(7) 0.034(4) Uiso 1 1 d . . . . .
H3_1 H 0.906(2) 0.6077(13) 0.6307(8) 0.040(5) Uiso 1 1 d . . . . .
N1_2 N 0.9378(15) 0.7446(9) 0.7584(4) 0.0161(11) Uani 0.50(2) 1 d D U P A 1
C2_2 C 0.8421(17) 0.6681(11) 0.7445(4) 0.0154(13) Uani 0.50(2) 1 d D U P A 1
N3_2 N 0.8088(14) 0.6334(8) 0.7981(4) 0.0175(12) Uani 0.50(2) 1 d D U P A 1
C4_2 C 0.8833(12) 0.6873(8) 0.8444(4) 0.0188(12) Uani 0.50(2) 1 d D U P A 1
C5_2 C 0.9632(13) 0.7577(7) 0.8194(4) 0.0186(12) Uani 0.50(2) 1 d D U P A 1
C6_2 C 1.0123(19) 0.8018(11) 0.7150(6) 0.0262(17) Uani 0.50(2) 1 d D U P A 1
H6A_2 H 1.0004 0.7687 0.6765 0.039 Uiso 0.50(2) 1 calc R U P A 1
H6B_2 H 1.1226 0.8088 0.7279 0.039 Uiso 0.50(2) 1 calc R U P A 1
H6C_2 H 0.9643 0.8666 0.7114 0.039 Uiso 0.50(2) 1 calc R U P A 1
C7_2 C 0.7086(14) 0.5503(9) 0.8076(6) 0.0193(13) Uani 0.50(2) 1 d D U P A 1
H7A_2 H 0.6616 0.5266 0.7693 0.029 Uiso 0.50(2) 1 calc R U P A 1
H7B_2 H 0.6269 0.5706 0.8323 0.029 Uiso 0.50(2) 1 calc R U P A 1
H7C_2 H 0.7698 0.4978 0.8276 0.029 Uiso 0.50(2) 1 calc R U P A 1
C8_2 C 0.8674(15) 0.6582(10) 0.9075(4) 0.0316(17) Uani 0.50(2) 1 d D U P A 1
H8A_2 H 0.7590 0.6646 0.9161 0.047 Uiso 0.50(2) 1 calc R U P A 1
H8B_2 H 0.9322 0.7007 0.9342 0.047 Uiso 0.50(2) 1 calc R U P A 1
H8C_2 H 0.9007 0.5902 0.9135 0.047 Uiso 0.50(2) 1 calc R U P A 1
C9_2 C 1.0609(14) 0.8371(9) 0.8474(5) 0.0291(17) Uani 0.50(2) 1 d D U P A 1
H9A_2 H 1.1548 0.8439 0.8267 0.044 Uiso 0.50(2) 1 calc R U P A 1
H9B_2 H 1.0893 0.8210 0.8892 0.044 Uiso 0.50(2) 1 calc R U P A 1
H9C_2 H 1.0029 0.8986 0.8449 0.044 Uiso 0.50(2) 1 calc R U P A 1
N1_12 N 0.9207(15) 0.7372(9) 0.7633(4) 0.0192(12) Uani 0.50(2) 1 d D U P A 2
C2_12 C 0.8232(17) 0.6635(10) 0.7462(4) 0.0161(13) Uani 0.50(2) 1 d D U P A 2
N3_12 N 0.7865(13) 0.6225(8) 0.7974(4) 0.0146(11) Uani 0.50(2) 1 d D U P A 2
C4_12 C 0.8564(11) 0.6721(7) 0.8459(4) 0.0166(11) Uani 0.50(2) 1 d D U P A 2
C5_12 C 0.9420(12) 0.7440(8) 0.8252(4) 0.0187(12) Uani 0.50(2) 1 d D U P A 2
C6_12 C 1.0005(18) 0.7985(10) 0.7224(6) 0.0246(16) Uani 0.50(2) 1 d D U P A 2
H6A_12 H 1.1105 0.7810 0.7250 0.037 Uiso 0.50(2) 1 calc R U P A 2
H6B_12 H 0.9898 0.8674 0.7332 0.037 Uiso 0.50(2) 1 calc R U P A 2
H6C_12 H 0.9547 0.7881 0.6818 0.037 Uiso 0.50(2) 1 calc R U P A 2
C7_12 C 0.6869(16) 0.5376(9) 0.8008(6) 0.0218(15) Uani 0.50(2) 1 d D U P A 2
H7A_12 H 0.6482 0.5173 0.7607 0.033 Uiso 0.50(2) 1 calc R U P A 2
H7B_12 H 0.5993 0.5543 0.8236 0.033 Uiso 0.50(2) 1 calc R U P A 2
H7C_12 H 0.7460 0.4840 0.8206 0.033 Uiso 0.50(2) 1 calc R U P A 2
C8_12 C 0.8321(14) 0.6444(10) 0.9082(4) 0.0283(15) Uani 0.50(2) 1 d D U P A 2
H8A_12 H 0.7211 0.6453 0.9135 0.042 Uiso 0.50(2) 1 calc R U P A 2
H8B_12 H 0.8858 0.6912 0.9356 0.042 Uiso 0.50(2) 1 calc R U P A 2
H8C_12 H 0.8733 0.5787 0.9165 0.042 Uiso 0.50(2) 1 calc R U P A 2
C9_12 C 1.0376(14) 0.8231(9) 0.8548(5) 0.0308(17) Uani 0.50(2) 1 d D U P A 2
H9A_12 H 1.1429 0.8198 0.8423 0.046 Uiso 0.50(2) 1 calc R U P A 2
H9B_12 H 1.0412 0.8151 0.8979 0.046 Uiso 0.50(2) 1 calc R U P A 2
H9C_12 H 0.9919 0.8867 0.8436 0.046 Uiso 0.50(2) 1 calc R U P A 2
C1_3 C 0.62818(13) 0.73972(8) 0.62471(5) 0.0170(2) Uani 1 1 d . . . . .
C2_3 C 0.49730(13) 0.77594(9) 0.65120(5) 0.0183(2) Uani 1 1 d . . . . .
C3_3 C 0.40957(14) 0.85360(9) 0.62624(5) 0.0221(3) Uani 1 1 d . . . . .
H3_3 H 0.3221 0.8759 0.6449 0.027 Uiso 1 1 calc R U . . .
C4_3 C 0.44838(14) 0.89861(9) 0.57459(6) 0.0231(3) Uani 1 1 d . . . . .
H4_3 H 0.3891 0.9520 0.5582 0.028 Uiso 1 1 calc R U . . .
C5_3 C 0.57510(14) 0.86440(9) 0.54728(5) 0.0210(2) Uani 1 1 d . . . . .
H5_3 H 0.6028 0.8949 0.5120 0.025 Uiso 1 1 calc R U . . .
C6_3 C 0.66245(13) 0.78567(8) 0.57110(5) 0.0172(2) Uani 1 1 d . . . . .
C1_4 C 0.44336(13) 0.73121(9) 0.70650(5) 0.0186(2) Uani 1 1 d . . . . .
C2_4 C 0.47871(13) 0.77680(9) 0.76182(5) 0.0199(2) Uani 1 1 d . . . . .
C3_4 C 0.42294(14) 0.73626(9) 0.81258(5) 0.0221(3) Uani 1 1 d . . . . .
H3_4 H 0.4481 0.7666 0.8499 0.027 Uiso 1 1 calc R U . . .
C4_4 C 0.33158(14) 0.65263(9) 0.80974(6) 0.0241(3) Uani 1 1 d . . . . .
C5_4 C 0.29437(14) 0.60984(9) 0.75450(6) 0.0241(3) Uani 1 1 d . . . . .
H5_4 H 0.2306 0.5533 0.7519 0.029 Uiso 1 1 calc R U . . .
C6_4 C 0.34822(13) 0.64769(9) 0.70265(6) 0.0213(2) Uani 1 1 d . . . . .
C7_4 C 0.57400(15) 0.86887(9) 0.76746(6) 0.0247(3) Uani 1 1 d . . . . .
H7A_4 H 0.6750 0.8571 0.7524 0.037 Uiso 1 1 calc R U . . .
H7B_4 H 0.5888 0.8883 0.8093 0.037 Uiso 1 1 calc R U . . .
H7C_4 H 0.5202 0.9211 0.7443 0.037 Uiso 1 1 calc R U . . .
C8_4 C 0.27730(16) 0.60914(11) 0.86579(7) 0.0319(3) Uani 1 1 d . . . . .
H8A_4 H 0.1754 0.5790 0.8568 0.048 Uiso 1 1 calc R U . . .
H8B_4 H 0.2700 0.6608 0.8954 0.048 Uiso 1 1 calc R U . . .
H8C_4 H 0.3513 0.5594 0.8814 0.048 Uiso 1 1 calc R U . . .
C9_4 C 0.29899(15) 0.60140(10) 0.64339(6) 0.0269(3) Uani 1 1 d . . . . .
H9A_4 H 0.2356 0.6477 0.6188 0.040 Uiso 1 1 calc R U . . .
H9B_4 H 0.2385 0.5424 0.6495 0.040 Uiso 1 1 calc R U . . .
H9C_4 H 0.3909 0.5840 0.6234 0.040 Uiso 1 1 calc R U . . .
C1_5 C 0.79010(13) 0.74735(8) 0.53681(5) 0.0174(2) Uani 1 1 d . . . . .
C2_5 C 0.76993(13) 0.65792(9) 0.50674(5) 0.0187(2) Uani 1 1 d . . . . .
C3_5 C 0.89028(14) 0.61957(9) 0.47692(5) 0.0195(2) Uani 1 1 d . . . . .
H3_5 H 0.8747 0.5599 0.4558 0.023 Uiso 1 1 calc R U . . .
C4_5 C 1.03258(14) 0.66648(9) 0.47728(5) 0.0202(2) Uani 1 1 d . . . . .
C5_5 C 1.04974(14) 0.75603(9) 0.50660(5) 0.0207(2) Uani 1 1 d . . . . .
H5_5 H 1.1460 0.7893 0.5071 0.025 Uiso 1 1 calc R U . . .
C6_5 C 0.93025(14) 0.79813(9) 0.53513(5) 0.0190(2) Uani 1 1 d . . . . .
C7_5 C 0.62102(14) 0.60069(9) 0.50746(5) 0.0224(2) Uani 1 1 d . . . . .
H7A_5 H 0.5329 0.6458 0.5037 0.034 Uiso 1 1 calc R U . . .
H7B_5 H 0.6211 0.5648 0.5449 0.034 Uiso 1 1 calc R U . . .
H7C_5 H 0.6125 0.5544 0.4742 0.034 Uiso 1 1 calc R U . . .
C8_5 C 1.16399(15) 0.62112(10) 0.44759(6) 0.0262(3) Uani 1 1 d . . . . .
H8A_5 H 1.1332 0.5561 0.4327 0.039 Uiso 1 1 calc R U . . .
H8B_5 H 1.2548 0.6152 0.4764 0.039 Uiso 1 1 calc R U . . .
H8C_5 H 1.1895 0.6625 0.4144 0.039 Uiso 1 1 calc R U . . .
C9_5 C 0.95585(15) 0.89694(9) 0.56404(6) 0.0252(3) Uani 1 1 d . . . . .
H9A_5 H 1.0672 0.9098 0.5708 0.038 Uiso 1 1 calc R U . . .
H9B_5 H 0.9098 0.8977 0.6021 0.038 Uiso 1 1 calc R U . . .
H9C_5 H 0.9072 0.9475 0.5380 0.038 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_1 C1_3 2.0279(12) . ?
Al1_1 C2_12 2.040(8) . ?
Al1_1 C2_2 2.062(8) . ?
Al1_1 H2_1 1.498(17) . ?
Al1_1 H3_1 1.533(18) . ?
N1_2 C2_2 1.356(8) . ?
N1_2 C5_2 1.390(8) . ?
N1_2 C6_2 1.450(8) . ?
C2_2 N3_2 1.355(8) . ?
N3_2 C4_2 1.393(8) . ?
N3_2 C7_2 1.460(8) . ?
C4_2 C5_2 1.342(6) . ?
C4_2 C8_2 1.499(8) . ?
C5_2 C9_2 1.484(8) . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
N1_12 C2_12 1.351(8) . ?
N1_12 C5_12 1.398(8) . ?
N1_12 C6_12 1.466(8) . ?
C2_12 N3_12 1.349(8) . ?
N3_12 C4_12 1.383(7) . ?
N3_12 C7_12 1.455(8) . ?
C4_12 C5_12 1.342(6) . ?
C4_12 C8_12 1.493(8) . ?
C5_12 C9_12 1.487(8) . ?
C6_12 H6A_12 0.9800 . ?
C6_12 H6B_12 0.9800 . ?
C6_12 H6C_12 0.9800 . ?
C7_12 H7A_12 0.9800 . ?
C7_12 H7B_12 0.9800 . ?
C7_12 H7C_12 0.9800 . ?
C8_12 H8A_12 0.9800 . ?
C8_12 H8B_12 0.9800 . ?
C8_12 H8C_12 0.9800 . ?
C9_12 H9A_12 0.9800 . ?
C9_12 H9B_12 0.9800 . ?
C9_12 H9C_12 0.9800 . ?
C1_3 C2_3 1.4186(16) . ?
C1_3 C6_3 1.4204(15) . ?
C2_3 C3_3 1.3970(17) . ?
C2_3 C1_4 1.5034(15) . ?
C3_3 C4_3 1.3879(17) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.3884(17) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.3977(17) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C1_5 1.5008(15) . ?
C1_4 C2_4 1.4076(17) . ?
C1_4 C6_4 1.4078(17) . ?
C2_4 C3_4 1.3989(16) . ?
C2_4 C7_4 1.5061(17) . ?
C3_4 C4_4 1.3903(19) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.3918(19) . ?
C4_4 C8_4 1.5124(17) . ?
C5_4 C6_4 1.3991(18) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C9_4 1.5099(18) . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C1_5 C2_5 1.4035(17) . ?
C1_5 C6_5 1.4036(16) . ?
C2_5 C3_5 1.3940(17) . ?
C2_5 C7_5 1.5118(16) . ?
C3_5 C4_5 1.3905(17) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.3952(17) . ?
C4_5 C8_5 1.5064(16) . ?
C5_5 C6_5 1.3926(16) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C9_5 1.5099(17) . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 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
C1_3 Al1_1 C2_12 106.9(5) . . ?
C1_3 Al1_1 C2_2 107.4(5) . . ?
C1_3 Al1_1 H2_1 111.8(6) . . ?
C2_12 Al1_1 H2_1 105.3(7) . . ?
C2_2 Al1_1 H2_1 109.4(7) . . ?
C1_3 Al1_1 H3_1 114.4(7) . . ?
C2_12 Al1_1 H3_1 106.1(8) . . ?
C2_2 Al1_1 H3_1 101.5(8) . . ?
H2_1 Al1_1 H3_1 111.7(9) . . ?
C2_2 N1_2 C5_2 111.7(6) . . ?
C2_2 N1_2 C6_2 124.1(8) . . ?
C5_2 N1_2 C6_2 124.1(8) . . ?
N3_2 C2_2 N1_2 103.7(6) . . ?
N3_2 C2_2 Al1_1 130.0(6) . . ?
N1_2 C2_2 Al1_1 126.1(6) . . ?
C2_2 N3_2 C4_2 111.5(6) . . ?
C2_2 N3_2 C7_2 125.5(8) . . ?
C4_2 N3_2 C7_2 122.9(7) . . ?
C5_2 C4_2 N3_2 106.5(6) . . ?
C5_2 C4_2 C8_2 133.4(6) . . ?
N3_2 C4_2 C8_2 120.1(6) . . ?
C4_2 C5_2 N1_2 106.4(6) . . ?
C4_2 C5_2 C9_2 130.0(7) . . ?
N1_2 C5_2 C9_2 123.6(6) . . ?
N1_2 C6_2 H6A_2 109.5 . . ?
N1_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
N1_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
N3_2 C7_2 H7A_2 109.5 . . ?
N3_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
N3_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C4_2 C8_2 H8A_2 109.5 . . ?
C4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C5_2 C9_2 H9A_2 109.5 . . ?
C5_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C5_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C2_12 N1_12 C5_12 111.2(6) . . ?
C2_12 N1_12 C6_12 124.4(8) . . ?
C5_12 N1_12 C6_12 124.4(8) . . ?
N3_12 C2_12 N1_12 104.6(6) . . ?
N3_12 C2_12 Al1_1 130.3(6) . . ?
N1_12 C2_12 Al1_1 125.1(7) . . ?
C2_12 N3_12 C4_12 110.9(6) . . ?
C2_12 N3_12 C7_12 124.3(7) . . ?
C4_12 N3_12 C7_12 124.7(7) . . ?
C5_12 C4_12 N3_12 107.5(6) . . ?
C5_12 C4_12 C8_12 130.1(6) . . ?
N3_12 C4_12 C8_12 122.4(6) . . ?
C4_12 C5_12 N1_12 105.7(6) . . ?
C4_12 C5_12 C9_12 132.9(7) . . ?
N1_12 C5_12 C9_12 121.2(7) . . ?
N1_12 C6_12 H6A_12 109.5 . . ?
N1_12 C6_12 H6B_12 109.5 . . ?
H6A_12 C6_12 H6B_12 109.5 . . ?
N1_12 C6_12 H6C_12 109.5 . . ?
H6A_12 C6_12 H6C_12 109.5 . . ?
H6B_12 C6_12 H6C_12 109.5 . . ?
N3_12 C7_12 H7A_12 109.5 . . ?
N3_12 C7_12 H7B_12 109.5 . . ?
H7A_12 C7_12 H7B_12 109.5 . . ?
N3_12 C7_12 H7C_12 109.5 . . ?
H7A_12 C7_12 H7C_12 109.5 . . ?
H7B_12 C7_12 H7C_12 109.5 . . ?
C4_12 C8_12 H8A_12 109.5 . . ?
C4_12 C8_12 H8B_12 109.5 . . ?
H8A_12 C8_12 H8B_12 109.5 . . ?
C4_12 C8_12 H8C_12 109.5 . . ?
H8A_12 C8_12 H8C_12 109.5 . . ?
H8B_12 C8_12 H8C_12 109.5 . . ?
C5_12 C9_12 H9A_12 109.5 . . ?
C5_12 C9_12 H9B_12 109.5 . . ?
H9A_12 C9_12 H9B_12 109.5 . . ?
C5_12 C9_12 H9C_12 109.5 . . ?
H9A_12 C9_12 H9C_12 109.5 . . ?
H9B_12 C9_12 H9C_12 109.5 . . ?
C2_3 C1_3 C6_3 116.16(10) . . ?
C2_3 C1_3 Al1_1 122.00(8) . . ?
C6_3 C1_3 Al1_1 121.82(8) . . ?
C3_3 C2_3 C1_3 121.52(11) . . ?
C3_3 C2_3 C1_4 116.60(10) . . ?
C1_3 C2_3 C1_4 121.86(10) . . ?
C4_3 C3_3 C2_3 120.94(11) . . ?
C4_3 C3_3 H3_3 119.5 . . ?
C2_3 C3_3 H3_3 119.5 . . ?
C3_3 C4_3 C5_3 118.99(11) . . ?
C3_3 C4_3 H4_3 120.5 . . ?
C5_3 C4_3 H4_3 120.5 . . ?
C4_3 C5_3 C6_3 120.79(11) . . ?
C4_3 C5_3 H5_3 119.6 . . ?
C6_3 C5_3 H5_3 119.6 . . ?
C5_3 C6_3 C1_3 121.57(10) . . ?
C5_3 C6_3 C1_5 118.01(10) . . ?
C1_3 C6_3 C1_5 120.36(10) . . ?
C2_4 C1_4 C6_4 119.72(11) . . ?
C2_4 C1_4 C2_3 119.97(10) . . ?
C6_4 C1_4 C2_3 120.16(11) . . ?
C3_4 C2_4 C1_4 119.31(11) . . ?
C3_4 C2_4 C7_4 119.27(11) . . ?
C1_4 C2_4 C7_4 121.42(10) . . ?
C4_4 C3_4 C2_4 121.68(12) . . ?
C4_4 C3_4 H3_4 119.2 . . ?
C2_4 C3_4 H3_4 119.2 . . ?
C3_4 C4_4 C5_4 118.30(11) . . ?
C3_4 C4_4 C8_4 120.21(12) . . ?
C5_4 C4_4 C8_4 121.48(12) . . ?
C4_4 C5_4 C6_4 121.90(12) . . ?
C4_4 C5_4 H5_4 119.1 . . ?
C6_4 C5_4 H5_4 119.1 . . ?
C5_4 C6_4 C1_4 119.05(12) . . ?
C5_4 C6_4 C9_4 119.96(11) . . ?
C1_4 C6_4 C9_4 120.95(11) . . ?
C2_4 C7_4 H7A_4 109.5 . . ?
C2_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C2_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C4_4 C8_4 H8A_4 109.5 . . ?
C4_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C4_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C6_4 C9_4 H9A_4 109.5 . . ?
C6_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C6_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C2_5 C1_5 C6_5 119.34(10) . . ?
C2_5 C1_5 C6_3 119.26(10) . . ?
C6_5 C1_5 C6_3 121.39(10) . . ?
C3_5 C2_5 C1_5 119.73(11) . . ?
C3_5 C2_5 C7_5 119.13(11) . . ?
C1_5 C2_5 C7_5 121.12(10) . . ?
C4_5 C3_5 C2_5 121.68(11) . . ?
C4_5 C3_5 H3_5 119.2 . . ?
C2_5 C3_5 H3_5 119.2 . . ?
C3_5 C4_5 C5_5 117.78(11) . . ?
C3_5 C4_5 C8_5 120.86(11) . . ?
C5_5 C4_5 C8_5 121.36(11) . . ?
C6_5 C5_5 C4_5 122.06(11) . . ?
C6_5 C5_5 H5_5 119.0 . . ?
C4_5 C5_5 H5_5 119.0 . . ?
C5_5 C6_5 C1_5 119.29(11) . . ?
C5_5 C6_5 C9_5 118.94(10) . . ?
C1_5 C6_5 C9_5 121.77(10) . . ?
C2_5 C7_5 H7A_5 109.5 . . ?
C2_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C2_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C4_5 C8_5 H8A_5 109.5 . . ?
C4_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C4_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C6_5 C9_5 H9A_5 109.5 . . ?
C6_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C6_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?

_refine_diff_density_max         0.265
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.042



####################################################################### 
# 
# 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_MaHa090_DeDh_a
_database_code_depnum_ccdc_archive 'CCDC 2107329'
loop_
_audit_author_name
_audit_author_address
'Marcel Harterich'
' Institut fuer Anorganische Chemie    Universitaet Wuerzburg    Am Hubland    '
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_audit_creation_method           'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H80 Al2 N4'
_chemical_formula_sum            'C68 H80 Al2 N4'
_chemical_formula_weight         1007.32

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'
N N 0.0311 0.0180 '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'
_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'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
_cell_length_a                   16.9198(2)
_cell_length_b                   22.2833(2)
_cell_length_c                   17.4576(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 117.934(2)
_cell_angle_gamma                90.0
_cell_volume                     5815.16(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    99.9(7)
_cell_measurement_reflns_used    19608
_cell_measurement_theta_min      3.5480
_cell_measurement_theta_max      77.2950

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             2168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    0.776
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99.9(7)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            33342
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.0021
_diffrn_reflns_theta_max         77.5759
_diffrn_reflns_theta_full        77.1716
_diffrn_measured_fraction_theta_max 0.9874
_diffrn_measured_fraction_theta_full 0.9891
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6108
_reflns_number_gt                5462
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+5.4665P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6108
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_1 Al 0.38733(2) 0.27788(2) 0.59017(2) 0.01718(10) Uani 1 1 d . . . . .
C2_1 C 0.36909(9) 0.27054(6) 0.47115(8) 0.0226(3) Uani 1 1 d . . . . .
H2_1 H 0.4082 0.2515 0.4535 0.027 Uiso 1 1 calc R U . . .
C3_1 C 0.29064(8) 0.29756(6) 0.41878(8) 0.0222(3) Uani 1 1 d . . . . .
H3_1 H 0.2737 0.3003 0.3587 0.027 Uiso 1 1 calc R U . . .
C4_1 C 0.22923(8) 0.32321(6) 0.44929(8) 0.0195(2) Uani 1 1 d . . . . .
H4A_1 H 0.2151 0.3656 0.4282 0.023 Uiso 1 1 calc R U . . .
N1_2 N 0.37362(7) 0.13894(5) 0.60773(7) 0.0219(2) Uani 1 1 d . . . . .
C2_2 C 0.37880(8) 0.19487(6) 0.63993(8) 0.0197(2) Uani 1 1 d . . . . .
N3_2 N 0.38604(7) 0.18543(5) 0.71944(7) 0.0209(2) Uani 1 1 d . . . . .
C4_2 C 0.38773(9) 0.12472(6) 0.73840(9) 0.0254(3) Uani 1 1 d . . . . .
C5_2 C 0.37982(9) 0.09531(6) 0.66737(9) 0.0259(3) Uani 1 1 d . . . . .
C6_2 C 0.36792(9) 0.12548(6) 0.52343(9) 0.0268(3) Uani 1 1 d . . . . .
H6A_2 H 0.4245 0.1079 0.5318 0.040 Uiso 1 1 calc R U . . .
H6B_2 H 0.3563 0.1626 0.4897 0.040 Uiso 1 1 calc R U . . .
H6C_2 H 0.3191 0.0970 0.4923 0.040 Uiso 1 1 calc R U . . .
C7_2 C 0.39383(9) 0.23352(6) 0.77906(9) 0.0248(3) Uani 1 1 d . . . . .
H7A_2 H 0.4524 0.2312 0.8307 0.037 Uiso 1 1 calc R U . . .
H7B_2 H 0.3465 0.2294 0.7960 0.037 Uiso 1 1 calc R U . . .
H7C_2 H 0.3879 0.2724 0.7505 0.037 Uiso 1 1 calc R U . . .
C8_2 C 0.40268(11) 0.10221(7) 0.82464(10) 0.0330(3) Uani 1 1 d . . . . .
H8A_2 H 0.4591 0.1183 0.8701 0.050 Uiso 1 1 calc R U . . .
H8B_2 H 0.4055 0.0583 0.8254 0.050 Uiso 1 1 calc R U . . .
H8C_2 H 0.3533 0.1152 0.8352 0.050 Uiso 1 1 calc R U . . .
C9_2 C 0.38152(12) 0.02972(6) 0.65127(11) 0.0375(4) Uani 1 1 d . . . . .
H9A_2 H 0.3856 0.0072 0.7012 0.056 Uiso 1 1 calc R U . . .
H9B_2 H 0.4335 0.0204 0.6427 0.056 Uiso 1 1 calc R U . . .
H9C_2 H 0.3266 0.0184 0.5993 0.056 Uiso 1 1 calc R U . . .
C1_3 C 0.50343(8) 0.31017(5) 0.68898(8) 0.0188(2) Uani 1 1 d . . . . .
C2_3 C 0.50860(8) 0.36197(6) 0.73840(8) 0.0210(3) Uani 1 1 d . . . . .
C3_3 C 0.58665(9) 0.37601(6) 0.81465(9) 0.0263(3) Uani 1 1 d . . . . .
H3_3 H 0.5869 0.4096 0.8482 0.032 Uiso 1 1 calc R U . . .
C4_3 C 0.66329(9) 0.34169(7) 0.84175(10) 0.0309(3) Uani 1 1 d . . . . .
H4_3 H 0.7158 0.3515 0.8936 0.037 Uiso 1 1 calc R U . . .
C5_3 C 0.66247(9) 0.29292(6) 0.79232(9) 0.0283(3) Uani 1 1 d . . . . .
H5_3 H 0.7155 0.2702 0.8088 0.034 Uiso 1 1 calc R U . . .
C6_3 C 0.58394(8) 0.27677(6) 0.71818(8) 0.0221(3) Uani 1 1 d . . . . .
C1_4 C 0.43349(8) 0.40681(5) 0.71078(8) 0.0213(3) Uani 1 1 d . . . . .
C2_4 C 0.38571(9) 0.41544(6) 0.75767(9) 0.0235(3) Uani 1 1 d . . . . .
C3_4 C 0.31821(9) 0.45872(6) 0.72996(9) 0.0266(3) Uani 1 1 d . . . . .
H3_4 H 0.2854 0.4636 0.7613 0.032 Uiso 1 1 calc R U . . .
C4_4 C 0.29744(9) 0.49488(6) 0.65829(9) 0.0271(3) Uani 1 1 d . . . . .
C5_4 C 0.34749(9) 0.48746(6) 0.61448(9) 0.0261(3) Uani 1 1 d . . . . .
H5_4 H 0.3358 0.5127 0.5665 0.031 Uiso 1 1 calc R U . . .
C6_4 C 0.41434(8) 0.44404(6) 0.63898(9) 0.0232(3) Uani 1 1 d . . . . .
C7_4 C 0.40319(10) 0.37957(6) 0.83761(9) 0.0297(3) Uani 1 1 d . . . . .
H7A_4 H 0.4194 0.4069 0.8867 0.045 Uiso 1 1 calc R U . . .
H7B_4 H 0.4524 0.3514 0.8508 0.045 Uiso 1 1 calc R U . . .
H7C_4 H 0.3491 0.3572 0.8271 0.045 Uiso 1 1 calc R U . . .
C8_4 C 0.22275(10) 0.54041(7) 0.62913(11) 0.0351(3) Uani 1 1 d . . . . .
H8A_4 H 0.2260 0.5615 0.6798 0.053 Uiso 1 1 calc R U . . .
H8B_4 H 0.1650 0.5199 0.5988 0.053 Uiso 1 1 calc R U . . .
H8C_4 H 0.2288 0.5694 0.5899 0.053 Uiso 1 1 calc R U . . .
C9_4 C 0.46316(10) 0.43687(7) 0.58573(10) 0.0308(3) Uani 1 1 d . . . . .
H9A_4 H 0.5266 0.4287 0.6243 0.046 Uiso 1 1 calc R U . . .
H9B_4 H 0.4575 0.4739 0.5532 0.046 Uiso 1 1 calc R U . . .
H9C_4 H 0.4371 0.4034 0.5452 0.046 Uiso 1 1 calc R U . . .
C1_5 C 0.58930(8) 0.22172(6) 0.67117(9) 0.0224(3) Uani 1 1 d . . . . .
C2_5 C 0.59277(8) 0.22673(6) 0.59234(9) 0.0241(3) Uani 1 1 d . . . . .
C3_5 C 0.60013(8) 0.17490(6) 0.55123(9) 0.0265(3) Uani 1 1 d . . . . .
H3_5 H 0.6013 0.1784 0.4975 0.032 Uiso 1 1 calc R U . . .
C4_5 C 0.60583(9) 0.11812(6) 0.58696(9) 0.0281(3) Uani 1 1 d . . . . .
C5_5 C 0.60493(9) 0.11396(6) 0.66586(9) 0.0272(3) Uani 1 1 d . . . . .
H5_5 H 0.6091 0.0755 0.6910 0.033 Uiso 1 1 calc R U . . .
C6_5 C 0.59804(8) 0.16474(6) 0.70924(9) 0.0246(3) Uani 1 1 d . . . . .
C7_5 C 0.59481(9) 0.28754(6) 0.55520(10) 0.0289(3) Uani 1 1 d . . . . .
H7A_5 H 0.6448 0.3110 0.5985 0.043 Uiso 1 1 calc R U . . .
H7B_5 H 0.5385 0.3086 0.5397 0.043 Uiso 1 1 calc R U . . .
H7C_5 H 0.6025 0.2825 0.5033 0.043 Uiso 1 1 calc R U . . .
C8_5 C 0.61591(11) 0.06228(7) 0.54296(11) 0.0379(4) Uani 1 1 d . . . . .
H8A_5 H 0.6423 0.0301 0.5858 0.057 Uiso 1 1 calc R U . . .
H8B_5 H 0.6550 0.0710 0.5170 0.057 Uiso 1 1 calc R U . . .
H8C_5 H 0.5570 0.0496 0.4976 0.057 Uiso 1 1 calc R U . . .
C9_5 C 0.60430(9) 0.15723(6) 0.79789(9) 0.0290(3) Uani 1 1 d . . . . .
H9A_5 H 0.6658 0.1651 0.8425 0.044 Uiso 1 1 calc R U . . .
H9B_5 H 0.5875 0.1161 0.8042 0.044 Uiso 1 1 calc R U . . .
H9C_5 H 0.5637 0.1856 0.8045 0.044 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_1 C2_1 1.9591(13) . ?
Al1_1 C4_1 2.0277(12) 2_556 ?
Al1_1 C1_3 2.0438(13) . ?
Al1_1 C2_2 2.0770(13) . ?
C2_1 C3_1 1.3503(18) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.4862(17) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C4_1 1.569(2) 2_556 ?
C4_1 Al1_1 2.0277(12) 2_556 ?
C4_1 H4A_1 1.0000 . ?
N1_2 C2_2 1.3531(16) . ?
N1_2 C5_2 1.3920(17) . ?
N1_2 C6_2 1.4601(17) . ?
C2_2 N3_2 1.3516(16) . ?
N3_2 C4_2 1.3896(16) . ?
N3_2 C7_2 1.4563(16) . ?
C4_2 C5_2 1.353(2) . ?
C4_2 C8_2 1.4919(19) . ?
C5_2 C9_2 1.4913(19) . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C1_3 C2_3 1.4191(18) . ?
C1_3 C6_3 1.4208(17) . ?
C2_3 C3_3 1.4024(18) . ?
C2_3 C1_4 1.5071(17) . ?
C3_3 C4_3 1.384(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.384(2) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.3997(18) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C1_5 1.5021(18) . ?
C1_4 C2_4 1.4073(19) . ?
C1_4 C6_4 1.4087(18) . ?
C2_4 C3_4 1.3968(19) . ?
C2_4 C7_4 1.5123(19) . ?
C3_4 C4_4 1.388(2) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.392(2) . ?
C4_4 C8_4 1.5108(19) . ?
C5_4 C6_4 1.3947(18) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C9_4 1.5138(19) . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C1_5 C6_5 1.4085(18) . ?
C1_5 C2_5 1.4091(19) . ?
C2_5 C3_5 1.3957(19) . ?
C2_5 C7_5 1.5095(19) . ?
C3_5 C4_5 1.394(2) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.388(2) . ?
C4_5 C8_5 1.513(2) . ?
C5_5 C6_5 1.3964(19) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C9_5 1.5102(19) . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 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
C2_1 Al1_1 C4_1 92.08(5) . 2_556 ?
C2_1 Al1_1 C1_3 122.42(5) . . ?
C4_1 Al1_1 C1_3 120.57(5) 2_556 . ?
C2_1 Al1_1 C2_2 111.22(5) . . ?
C4_1 Al1_1 C2_2 109.79(5) 2_556 . ?
C1_3 Al1_1 C2_2 100.84(5) . . ?
C3_1 C2_1 Al1_1 107.31(9) . . ?
C3_1 C2_1 H2_1 126.3 . . ?
Al1_1 C2_1 H2_1 126.3 . . ?
C2_1 C3_1 C4_1 124.01(12) . . ?
C2_1 C3_1 H3_1 118.0 . . ?
C4_1 C3_1 H3_1 118.0 . . ?
C3_1 C4_1 C4_1 112.67(11) . 2_556 ?
C3_1 C4_1 Al1_1 114.75(9) . 2_556 ?
C4_1 C4_1 Al1_1 103.51(9) 2_556 2_556 ?
C3_1 C4_1 H4A_1 108.6 . . ?
C4_1 C4_1 H4A_1 108.6 2_556 . ?
Al1_1 C4_1 H4A_1 108.6 2_556 . ?
C2_2 N1_2 C5_2 111.42(11) . . ?
C2_2 N1_2 C6_2 124.65(11) . . ?
C5_2 N1_2 C6_2 123.83(11) . . ?
N3_2 C2_2 N1_2 103.90(11) . . ?
N3_2 C2_2 Al1_1 125.28(9) . . ?
N1_2 C2_2 Al1_1 130.56(9) . . ?
C2_2 N3_2 C4_2 112.21(11) . . ?
C2_2 N3_2 C7_2 123.62(11) . . ?
C4_2 N3_2 C7_2 124.15(11) . . ?
C5_2 C4_2 N3_2 105.73(12) . . ?
C5_2 C4_2 C8_2 131.26(13) . . ?
N3_2 C4_2 C8_2 122.85(12) . . ?
C4_2 C5_2 N1_2 106.72(11) . . ?
C4_2 C5_2 C9_2 130.19(13) . . ?
N1_2 C5_2 C9_2 123.02(13) . . ?
N1_2 C6_2 H6A_2 109.5 . . ?
N1_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
N1_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
N3_2 C7_2 H7A_2 109.5 . . ?
N3_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
N3_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C4_2 C8_2 H8A_2 109.5 . . ?
C4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C5_2 C9_2 H9A_2 109.5 . . ?
C5_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C5_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C2_3 C1_3 C6_3 115.62(11) . . ?
C2_3 C1_3 Al1_1 124.10(9) . . ?
C6_3 C1_3 Al1_1 119.95(9) . . ?
C3_3 C2_3 C1_3 121.40(12) . . ?
C3_3 C2_3 C1_4 115.70(11) . . ?
C1_3 C2_3 C1_4 122.83(11) . . ?
C4_3 C3_3 C2_3 121.07(13) . . ?
C4_3 C3_3 H3_3 119.5 . . ?
C2_3 C3_3 H3_3 119.5 . . ?
C5_3 C4_3 C3_3 119.13(13) . . ?
C5_3 C4_3 H4_3 120.4 . . ?
C3_3 C4_3 H4_3 120.4 . . ?
C4_3 C5_3 C6_3 120.44(12) . . ?
C4_3 C5_3 H5_3 119.8 . . ?
C6_3 C5_3 H5_3 119.8 . . ?
C5_3 C6_3 C1_3 122.16(12) . . ?
C5_3 C6_3 C1_5 116.18(11) . . ?
C1_3 C6_3 C1_5 121.66(11) . . ?
C2_4 C1_4 C6_4 118.80(12) . . ?
C2_4 C1_4 C2_3 122.18(12) . . ?
C6_4 C1_4 C2_3 118.89(11) . . ?
C3_4 C2_4 C1_4 119.49(12) . . ?
C3_4 C2_4 C7_4 117.33(12) . . ?
C1_4 C2_4 C7_4 123.18(12) . . ?
C4_4 C3_4 C2_4 122.26(13) . . ?
C4_4 C3_4 H3_4 118.9 . . ?
C2_4 C3_4 H3_4 118.9 . . ?
C3_4 C4_4 C5_4 117.66(12) . . ?
C3_4 C4_4 C8_4 120.81(13) . . ?
C5_4 C4_4 C8_4 121.53(13) . . ?
C4_4 C5_4 C6_4 121.93(13) . . ?
C4_4 C5_4 H5_4 119.0 . . ?
C6_4 C5_4 H5_4 119.0 . . ?
C5_4 C6_4 C1_4 119.79(12) . . ?
C5_4 C6_4 C9_4 118.85(12) . . ?
C1_4 C6_4 C9_4 121.34(12) . . ?
C2_4 C7_4 H7A_4 109.5 . . ?
C2_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C2_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C4_4 C8_4 H8A_4 109.5 . . ?
C4_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C4_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C6_4 C9_4 H9A_4 109.5 . . ?
C6_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C6_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C6_5 C1_5 C2_5 119.29(12) . . ?
C6_5 C1_5 C6_3 119.88(12) . . ?
C2_5 C1_5 C6_3 120.64(12) . . ?
C3_5 C2_5 C1_5 119.41(12) . . ?
C3_5 C2_5 C7_5 119.77(12) . . ?
C1_5 C2_5 C7_5 120.69(12) . . ?
C4_5 C3_5 C2_5 121.69(13) . . ?
C4_5 C3_5 H3_5 119.2 . . ?
C2_5 C3_5 H3_5 119.2 . . ?
C5_5 C4_5 C3_5 118.30(13) . . ?
C5_5 C4_5 C8_5 120.34(13) . . ?
C3_5 C4_5 C8_5 121.33(14) . . ?
C4_5 C5_5 C6_5 121.78(13) . . ?
C4_5 C5_5 H5_5 119.1 . . ?
C6_5 C5_5 H5_5 119.1 . . ?
C5_5 C6_5 C1_5 119.44(13) . . ?
C5_5 C6_5 C9_5 118.84(12) . . ?
C1_5 C6_5 C9_5 121.67(12) . . ?
C2_5 C7_5 H7A_5 109.5 . . ?
C2_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C2_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C4_5 C8_5 H8A_5 109.5 . . ?
C4_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C4_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C6_5 C9_5 H9A_5 109.5 . . ?
C6_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C6_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?

_refine_diff_density_max         0.292
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.040


_audit_creation_date             2021-02-16
_cell_oxdiff_length_a            16.9211(3)
_cell_oxdiff_length_b            22.2821(4)
_cell_oxdiff_length_c            17.4589(3)
_cell_oxdiff_angle_alpha         90.0300(13)
_cell_oxdiff_angle_beta          117.9438(19)
_cell_oxdiff_angle_gamma         89.9729(15)
_cell_oxdiff_volume              5815.16(18)
_cell_oxdiff_measurement_reflns_used 19662
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 0 0.0188
-2 -1 0 0.0154
1 0 -2 0.0453
2 1 -1 0.0354
-1 -2 -2 0.0337
-1 1 2 0.0680
-1 0 1 0.0556
1 -2 -2 0.0376
-1 2 2 0.0637
-1 1 1 0.0532
1 -1 -1 0.0319
-1 -2 0 0.0216
1 2 0 0.0223
0 -1 0 0.0311
0 1 0 0.0232
2 -2 1 0.0220
-2 2 -1 0.0232
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
1.9985 1.0009 -0.0004 -0.0489 -0.1046 -0.1840
-1.9985 -1.0009 0.0004 0.0489 0.1046 0.1840
0.9993 -0.0001 -1.9983 0.0499 0.1359 -0.1011
1.9985 1.0005 -0.9996 0.0022 -0.0194 -0.1937
-0.9990 -2.0004 -1.9975 0.0432 0.2762 0.1033
-0.9994 0.9995 1.9979 0.0057 -0.1715 0.0807
-0.9993 -0.0003 0.9992 0.0012 -0.0507 0.0914
0.9995 -1.9989 -1.9975 -0.0613 0.2071 -0.0602
-0.9995 1.9989 1.9975 0.0613 -0.2071 0.0602
-0.9994 0.9991 0.9988 0.0568 -0.0863 0.0710
0.9994 -0.9991 -0.9988 -0.0568 0.0863 -0.0710
-0.9991 -1.9996 0.0008 -0.0589 0.1057 0.1227
0.9991 1.9996 -0.0008 0.0589 -0.1057 -0.1227
0.0001 -0.9994 0.0004 -0.0556 0.0356 0.0204
-0.0001 0.9994 -0.0004 0.0556 -0.0356 -0.0204
1.9987 -1.9970 0.9998 -0.2666 -0.0830 -0.1130
-1.9987 1.9970 -0.9998 0.2666 0.0830 0.1130
_oxdiff_exptl_absorpt_empirical_full_min 0.737
_oxdiff_exptl_absorpt_empirical_full_max 1.385
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0523116000
_diffrn_orient_matrix_UB_12      0.0555774000
_diffrn_orient_matrix_UB_13      -0.0511175000
_diffrn_orient_matrix_UB_21      -0.0345117000
_diffrn_orient_matrix_UB_22      -0.0356728000
_diffrn_orient_matrix_UB_23      -0.0852651000
_diffrn_orient_matrix_UB_31      -0.0818157000
_diffrn_orient_matrix_UB_32      -0.0204651000
_diffrn_orient_matrix_UB_33      0.0096898000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  17.00   0.50    5.00    --  -47.45 102.00  19.00  198
  2  ω      5.00  74.00   0.50    5.00    --   47.45-102.00 -84.00  138
  3  ω   -122.00 -95.00   0.50   15.00    --  -86.25-102.00 -84.00   54
  4  ω    -73.00 -48.00   0.50   15.00    --  -86.25 102.00  19.00   50
  5  ω     78.00 109.00   0.50   15.00    --  107.75-102.00 -84.00   62
  6  ω    132.00 168.00   0.50   15.00    --  107.75 102.00  19.00   72
  7  ω   -120.00 -71.00   0.50    5.00    --  -47.45-125.00-180.00   98
  8  ω    -12.00  28.00   0.50    5.00    --  -47.45  19.00 -90.00   80
  9  ω   -112.00 -71.00   0.50    5.00    --  -47.45-125.00  90.00   82
 10  ω   -119.00 -75.00   0.50    5.00    --  -47.45-125.00   0.00   88
 11  ω   -101.00 -71.00   0.50    5.00    --  -47.45-125.00 -30.00   60
 12  ω    -50.00 -25.00   0.50   15.00    --  -86.25  45.00-120.00   50
 13  ω     35.00  60.00   0.50   15.00    --  107.75 -61.00 150.00   50
 14  ω     40.00  71.00   0.50   15.00    --  107.75 -61.00-180.00   62
 15  ω     36.00  70.00   0.50   15.00    --  107.75 -61.00 -90.00   68
 16  ω     59.00 105.00   0.50   15.00    --  107.75 -77.00-150.00   92
 17  ω     58.00  84.00   0.50   15.00    --  107.75-125.00 -90.00   52
 18  ω     45.00  90.00   0.50   15.00    --  107.75 -77.00  90.00   90
 19  ω     35.00  93.00   0.50   15.00    --  107.75 -77.00 150.00  116
 20  ω     35.00  60.00   0.50   15.00    --  107.75-125.00 120.00   50
 21  ω     35.00  70.00   0.50   15.00    --  107.75 -77.00   0.00   70
 22  ω    134.00 171.00   0.50   15.00    --  107.75 125.00 150.00   74
 23  ω     71.00  98.00   0.50   15.00    --  107.75 -94.00  90.00   54
 24  ω     91.00 176.00   0.50   15.00    --  107.75  61.00-120.00  170
 25  ω     96.00 127.00   0.50   15.00    --  107.75  45.00  90.00   62
 26  ω     56.00  99.00   0.50   15.00    --  107.75-125.00  30.00   86
 27  ω     84.00 109.00   0.50   15.00    --  107.75 -94.00 -30.00   50
 28  ω     47.00 102.00   0.50   15.00    --  107.75 -94.00 -60.00  110
 29  ω     36.00  71.00   0.50   15.00    --  107.75-125.00  90.00   70
 30  ω     76.00 107.00   0.50   15.00    --  107.75-125.00  90.00   62
 31  ω     98.00 125.00   0.50   15.00    --  107.75  30.00-150.00   54
 32  ω    138.00 178.00   0.50   15.00    --  107.75  30.00-150.00   80
 33  ω    118.00 144.00   0.50   15.00    --  107.75 125.00 -30.00   52
 34  ω     98.00 124.00   0.50   15.00    --  107.75 125.00 120.00   52
 35  ω    151.00 177.00   0.50   15.00    --  107.75 125.00 120.00   52
 36  ω     35.00  66.00   0.50   15.00    --  107.75 -61.00   0.00   62
 37  ω    103.00 129.00   0.50   15.00    --  107.75  30.00   0.00   52
 38  ω    123.00 176.00   0.50   15.00    --  107.75  45.00 120.00  106
 39  ω    102.00 127.00   0.50   15.00    --  107.75 125.00  90.00   50
 40  ω    142.00 168.00   0.50   15.00    --  107.75 125.00  90.00   52
 41  ω     75.00 100.00   0.50   15.00    --  107.75 -77.00 -90.00   50
 42  ω     35.00  61.00   0.50   15.00    --  107.75 -77.00 -60.00   52
 43  ω     37.00  69.00   0.50   15.00    --  107.75 -94.00 -30.00   64
 44  ω     45.00  71.00   0.50   15.00    --  107.75 -94.00 120.00   52
 45  ω     35.00  68.00   0.50   15.00    --  107.75 -61.00  90.00   66
 46  ω    142.00 176.00   0.50   15.00    --  107.75  45.00  90.00   68
 47  ω     38.00  64.00   0.50   15.00    --  107.75 -61.00 120.00   52
;
_diffrn_oxdiff_digest_frames     
;
0142329f865aea91393bc3a0a4a6ad7142034368395
;
_diffrn_oxdiff_digest_hkl        
;
011e98fc0746db6f80e08bcc5b425495c1e63a
;
_reflns_odcompleteness_completeness 98.91
_reflns_odcompleteness_theta     77.17
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C68 H80 Al2 N4'
_chemical_oxdiff_usercomment     DD179

####################################################################### 
# 
# 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_test1_a
_database_code_depnum_ccdc_archive 'CCDC 2107312'
loop_
_audit_author_name
_audit_author_address
'Debabrata Dhara'
; Institut fuer Anorganische Chemie    Universitaet Wuerzburg    Am Hubland    
Germany
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C31 H37 Al I2 N2), 5(C7 H8)'
_chemical_formula_sum            'C159 H188 Al4 I8 N8'
_chemical_formula_weight         3334.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.879(10)
_cell_length_b                   16.076(18)
_cell_length_c                   16.533(11)
_cell_angle_alpha                92.956(13)
_cell_angle_beta                 109.505(18)
_cell_angle_gamma                102.27(2)
_cell_volume                     3853(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.44
_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             1674
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.860
_exptl_crystal_size_mid          0.557
_exptl_crystal_size_min          0.206
_exptl_absorpt_coefficient_mu    1.683
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6228
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation.monochromator  'mirror optics'
_diffrn_source.type              'Nonius FR-591'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            58874
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.668
_diffrn_reflns_theta_max         26.493
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15886
_reflns_number_gt                12431
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;           
Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger. The structure has disordered toluene molecules as solvent.
Therefore, necessary restraints and constraints are applied
 to all these disordered groups. More specifically, the similarity restraint SIMU and the rigid bond
 restraint RIGU have been applied assuming that the 
atoms in these moieties move similarly both in direction and magnitude.
 The same distances restraint SAME has been used to make the similar
 geometry of all disordered residues within their own class. 
 There are few disagreeable refelection[-1 0 1, -1 0 1] so omit has been applied to remove them. 
OMIT also been applied to ignore the refelection above 53 degree.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0175P)²+41.1098P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ifmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15886
_refine_ls_number_parameters     816
_refine_ls_number_restraints     251
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000

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
C1_1 C 0.2353(2) 0.7652(2) 1.2633(2) 0.070(4) Uiso 0.627(9) 1 d D U P A 1
H1A_1 H 0.292214 0.756771 1.257077 0.105 Uiso 0.627(9) 1 calc R U P A 1
H1B_1 H 0.242064 0.769327 1.324628 0.105 Uiso 0.627(9) 1 calc R U P A 1
H1C_1 H 0.222784 0.818342 1.240941 0.105 Uiso 0.627(9) 1 calc R U P A 1
C2_1 C 0.15770(15) 0.69158(16) 1.21389(11) 0.062(3) Uiso 0.627(9) 1 d D U P A 1
C3_1 C 0.09972(16) 0.64972(19) 1.25594(12) 0.066(3) Uiso 0.627(9) 1 d D U P A 1
H3_1 H 0.111194 0.668026 1.315018 0.079 Uiso 0.627(9) 1 calc R U P A 1
C4_1 C 0.0250(2) 0.5808(2) 1.20954(13) 0.076(3) Uiso 0.627(9) 1 d D U P A 1
H4_1 H -0.013954 0.552606 1.237780 0.091 Uiso 0.627(9) 1 calc R U P A 1
C5_1 C 0.00763(18) 0.5541(2) 1.12628(12) 0.081(3) Uiso 0.627(9) 1 d D U P A 1
H5_1 H -0.044180 0.508300 1.095538 0.097 Uiso 0.627(9) 1 calc R U P A 1
C6_1 C 0.06497(17) 0.5932(2) 1.08515(13) 0.075(3) Uiso 0.627(9) 1 d D U P A 1
H6_1 H 0.053373 0.573488 1.026378 0.090 Uiso 0.627(9) 1 calc R U P A 1
C7_1 C 0.13839(19) 0.6602(2) 1.12877(12) 0.060(3) Uiso 0.627(9) 1 d D U P A 1
H7_1 H 0.177472 0.685980 1.099531 0.072 Uiso 0.627(9) 1 calc R U P A 1
C1_2 C 0.0214(3) 0.5685(3) 1.05666(16) 0.110(7) Uiso 0.373(9) 1 d D U P A 2
H1A_2 H 0.046040 0.574151 1.009686 0.165 Uiso 0.373(9) 1 calc R U P A 2
H1B_2 H -0.037865 0.584348 1.039277 0.165 Uiso 0.373(9) 1 calc R U P A 2
H1C_2 H 0.012496 0.508951 1.068989 0.165 Uiso 0.373(9) 1 calc R U P A 2
C2_2 C 0.08696(14) 0.6261(2) 1.13532(10) 0.071(3) Uiso 0.373(9) 1 d D U P A 2
C3_2 C 0.06403(17) 0.6284(3) 1.21081(11) 0.067(3) Uiso 0.373(9) 1 d D U P A 2
H3_2 H 0.007738 0.593412 1.210870 0.081 Uiso 0.373(9) 1 calc R U P A 2
C4_2 C 0.12525(16) 0.6830(2) 1.28568(12) 0.059(4) Uiso 0.373(9) 1 d D U P A 2
H4_2 H 0.109925 0.684480 1.336495 0.071 Uiso 0.373(9) 1 calc R U P A 2
C5_2 C 0.20480(16) 0.7329(3) 1.28690(12) 0.062(4) Uiso 0.373(9) 1 d D U P A 2
H5_2 H 0.244912 0.770035 1.337956 0.075 Uiso 0.373(9) 1 calc R U P A 2
C6_2 C 0.22849(17) 0.7303(3) 1.21400(12) 0.061(4) Uiso 0.373(9) 1 d D U P A 2
H6_2 H 0.285094 0.765494 1.214923 0.074 Uiso 0.373(9) 1 calc R U P A 2
C7_2 C 0.17072(15) 0.6771(2) 1.14049(12) 0.064(3) Uiso 0.373(9) 1 d D U P A 2
H7_2 H 0.188812 0.675255 1.091283 0.077 Uiso 0.373(9) 1 calc R U P A 2
C1_3 C -0.41543(18) 0.8020(5) 0.66650(16) 0.061(3) Uiso 0.786(10) 1 d D U P B 1
H1A_3 H -0.455553 0.744157 0.644930 0.092 Uiso 0.786(10) 1 calc R U P B 1
H1B_3 H -0.384594 0.820281 0.625721 0.092 Uiso 0.786(10) 1 calc R U P B 1
H1C_3 H -0.452471 0.842028 0.672232 0.092 Uiso 0.786(10) 1 calc R U P B 1
C2_3 C -0.34541(10) 0.8014(3) 0.75211(10) 0.0371(19) Uiso 0.786(10) 1 d D U P B
1
C3_3 C -0.25128(11) 0.8258(4) 0.76196(14) 0.039(2) Uiso 0.786(10) 1 d D U P B 1
H3_3 H -0.233603 0.842968 0.714647 0.047 Uiso 0.786(10) 1 calc R U P B 1
C4_3 C -0.18419(12) 0.8245(4) 0.84233(12) 0.042(2) Uiso 0.786(10) 1 d D U P B 1
H4_3 H -0.120891 0.840641 0.848911 0.051 Uiso 0.786(10) 1 calc R U P B 1
C5_3 C -0.20762(11) 0.8011(4) 0.90991(13) 0.041(2) Uiso 0.786(10) 1 d D U P B 1
H5_3 H -0.161195 0.800165 0.963693 0.049 Uiso 0.786(10) 1 calc R U P B 1
C6_3 C -0.29919(12) 0.7782(4) 0.90140(13) 0.0374(19) Uiso 0.786(10) 1 d D U P B
1
H6_3 H -0.315808 0.762856 0.949722 0.045 Uiso 0.786(10) 1 calc R U P B 1
C7_3 C -0.36603(12) 0.7777(3) 0.82362(11) 0.0383(19) Uiso 0.786(10) 1 d D U P B
1
H7_3 H -0.428813 0.760390 0.818588 0.046 Uiso 0.786(10) 1 calc R U P B 1
C1_4 C -0.45904(16) 0.8029(5) 0.6771(2) 0.047(7) Uiso 0.214(10) 1 d D U P B 2
H1A_4 H -0.493608 0.836711 0.698663 0.071 Uiso 0.214(10) 1 calc R U P B 2
H1B_4 H -0.497076 0.744394 0.654709 0.071 Uiso 0.214(10) 1 calc R U P B 2
H1C_4 H -0.442724 0.829593 0.630693 0.071 Uiso 0.214(10) 1 calc R U P B 2
C2_4 C -0.37392(10) 0.8000(3) 0.74875(11) 0.040(3) Uiso 0.214(10) 1 d D U P B 2
C3_4 C -0.28899(11) 0.8215(4) 0.73536(15) 0.041(3) Uiso 0.214(10) 1 d D U P B 2
H3_4 H -0.286903 0.837428 0.681398 0.049 Uiso 0.214(10) 1 calc R U P B 2
C4_4 C -0.20779(12) 0.8191(3) 0.80260(13) 0.039(3) Uiso 0.214(10) 1 d D U P B 2
H4_4 H -0.150540 0.834464 0.793973 0.047 Uiso 0.214(10) 1 calc R U P B 2
C5_4 C -0.20942(12) 0.7956(4) 0.87864(13) 0.039(3) Uiso 0.214(10) 1 d D U P B 2
H5_4 H -0.153907 0.792873 0.922832 0.047 Uiso 0.214(10) 1 calc R U P B 2
C6_4 C -0.29173(12) 0.7754(4) 0.89279(15) 0.039(3) Uiso 0.214(10) 1 d D U P B 2
H6_4 H -0.292826 0.759374 0.946998 0.047 Uiso 0.214(10) 1 calc R U P B 2
C7_4 C -0.37167(12) 0.7784(3) 0.82900(12) 0.038(3) Uiso 0.214(10) 1 d D U P B 2
H7_4 H -0.427599 0.765268 0.840254 0.045 Uiso 0.214(10) 1 calc R U P B 2
C1_5 C 0.69399(14) 1.0111(4) 0.6119(3) 0.102(8) Uiso 0.5 1 d D U P C -1
H1A_5 H 0.723568 1.070852 0.637972 0.153 Uiso 0.5 1 calc R U P C -1
H1B_5 H 0.724363 0.993634 0.573364 0.153 Uiso 0.5 1 calc R U P C -1
H1C_5 H 0.699254 0.973956 0.657598 0.153 Uiso 0.5 1 calc R U P C -1
C2_5 C 0.59540(10) 1.00319(19) 0.56145(14) 0.093(5) Uiso 0.5 1 d D U P C -1
C3_5 C 0.55505(13) 0.9505(2) 0.48057(16) 0.089(5) Uiso 0.5 1 d D U P C -1
H3_5 H 0.590497 0.920265 0.459610 0.106 Uiso 0.5 1 calc R U P C -1
C4_5 C 0.46209(12) 0.9433(2) 0.43154(17) 0.085(5) Uiso 0.5 1 d D U P C -1
H4_5 H 0.434946 0.908044 0.377084 0.103 Uiso 0.5 1 calc R U P C -1
C5_5 C 0.41093(12) 0.9852(2) 0.46001(14) 0.095(5) Uiso 0.5 1 d D U P C -1
H5_5 H 0.348533 0.980735 0.425216 0.115 Uiso 0.5 1 calc R U P C -1
C6_5 C 0.44886(13) 1.0349(2) 0.53989(16) 0.095(5) Uiso 0.5 1 d D U P C -1
H6_5 H 0.412087 1.063352 0.560836 0.114 Uiso 0.5 1 calc R U P C -1
C7_5 C 0.53920(11) 1.0432(2) 0.58893(16) 0.089(5) Uiso 0.5 1 d D U P C -1
H7_5 H 0.564176 1.077773 0.643799 0.107 Uiso 0.5 1 calc R U P C -1
C1_6 C 0.1221(4) 0.8144(4) 0.7456(4) 0.0164(12) Uani 1 1 d . . . D -1
C2_6 C 0.0700(4) 0.8601(4) 0.7778(4) 0.0178(12) Uani 1 1 d . . . D -1
C3_6 C 0.0000(4) 0.8917(4) 0.7229(4) 0.0248(14) Uani 1 1 d . . . D -1
H3_6 H -0.033871 0.921534 0.746514 0.030 Uiso 1 1 calc R U . D -1
C4_6 C -0.0210(5) 0.8801(4) 0.6340(4) 0.0256(14) Uani 1 1 d . . . D -1
H4_6 H -0.066626 0.904522 0.597084 0.031 Uiso 1 1 calc R U . D -1
C5_6 C 0.0247(4) 0.8331(4) 0.5997(4) 0.0221(13) Uani 1 1 d . . . D -1
H5_6 H 0.009477 0.824023 0.538779 0.027 Uiso 1 1 calc R U . D -1
C6_6 C 0.0938(4) 0.7981(4) 0.6537(4) 0.0187(12) Uani 1 1 d . . . D -1
C7_6 C 0.0826(4) 0.8735(4) 0.8721(4) 0.0202(13) Uani 1 1 d . . . D -1
C8_6 C 0.1212(5) 0.9560(5) 0.9201(4) 0.0249(14) Uani 1 1 d . . . D -1
C9_6 C 0.1257(5) 0.9672(5) 1.0050(4) 0.0330(17) Uani 1 1 d . . . D -1
H9_6 H 0.154588 1.022273 1.038100 0.040 Uiso 1 1 calc R U . D -1
C10_6 C 0.0896(6) 0.9012(6) 1.0437(5) 0.0399(19) Uani 1 1 d . . . D -1
C11_6 C 0.0483(5) 0.8214(6) 0.9961(5) 0.0364(18) Uani 1 1 d . . . D -1
H11_6 H 0.022035 0.775978 1.021495 0.044 Uiso 1 1 calc R U . D -1
C12_6 C 0.0446(5) 0.8062(5) 0.9100(5) 0.0292(15) Uani 1 1 d . . . D -1
C13_6 C -0.0075(5) 0.7191(5) 0.8574(5) 0.0358(17) Uani 1 1 d . . . D -1
H13A_6 H -0.036363 0.683128 0.891641 0.054 Uiso 1 1 calc R U . D -1
H13B_6 H 0.035413 0.691327 0.842019 0.054 Uiso 1 1 calc R U . D -1
H13C_6 H -0.055152 0.726567 0.804423 0.054 Uiso 1 1 calc R U . D -1
C14_6 C 0.0926(7) 0.9159(8) 1.1355(6) 0.063(3) Uani 1 1 d . . . D -1
H14A_6 H 0.070666 0.860799 1.153560 0.095 Uiso 1 1 calc R U . D -1
H14B_6 H 0.053115 0.954183 1.138832 0.095 Uiso 1 1 calc R U . D -1
H14C_6 H 0.156114 0.942150 1.173756 0.095 Uiso 1 1 calc R U . D -1
C15_6 C 0.1567(5) 1.0328(4) 0.8809(5) 0.0289(15) Uani 1 1 d . . . D -1
H15A_6 H 0.208776 1.072600 0.925854 0.043 Uiso 1 1 calc R U . D -1
H15B_6 H 0.107404 1.062028 0.856736 0.043 Uiso 1 1 calc R U . D -1
H15C_6 H 0.176920 1.013493 0.834884 0.043 Uiso 1 1 calc R U . D -1
C16_6 C 0.1299(4) 0.7394(4) 0.6084(4) 0.0183(12) Uani 1 1 d . . . D -1
C17_6 C 0.1902(5) 0.7717(4) 0.5650(4) 0.0254(14) Uani 1 1 d . . . D -1
C18_6 C 0.2194(5) 0.7134(5) 0.5211(4) 0.0287(15) Uani 1 1 d . . . D -1
H18_6 H 0.261215 0.734714 0.492874 0.034 Uiso 1 1 calc R U . D -1
C19_6 C 0.1888(5) 0.6248(4) 0.5177(4) 0.0268(14) Uani 1 1 d . . . D -1
C20_6 C 0.1267(5) 0.5952(4) 0.5571(4) 0.0235(13) Uani 1 1 d . . . D -1
H20_6 H 0.103900 0.534980 0.553404 0.028 Uiso 1 1 calc R U . D -1
C21_6 C 0.0959(4) 0.6502(4) 0.6023(4) 0.0215(13) Uani 1 1 d . . . D -1
C22_6 C 0.0248(5) 0.6137(4) 0.6415(4) 0.0247(14) Uani 1 1 d . . . D -1
H22A_6 H 0.001966 0.551662 0.622670 0.037 Uiso 1 1 calc R U . D -1
H22B_6 H -0.026651 0.641309 0.622337 0.037 Uiso 1 1 calc R U . D -1
H22C_6 H 0.052857 0.624305 0.704738 0.037 Uiso 1 1 calc R U . D -1
C23_6 C 0.2252(6) 0.8665(5) 0.5669(5) 0.0338(17) Uani 1 1 d . . . D -1
H23A_6 H 0.272512 0.876377 0.540312 0.051 Uiso 1 1 calc R U . D -1
H23B_6 H 0.251813 0.894378 0.627060 0.051 Uiso 1 1 calc R U . D -1
H23C_6 H 0.174115 0.890736 0.534650 0.051 Uiso 1 1 calc R U . D -1
C24_6 C 0.2215(6) 0.5631(5) 0.4698(5) 0.0360(17) Uani 1 1 d . . . D -1
H24A_6 H 0.222751 0.510690 0.497495 0.054 Uiso 1 1 calc R U . D -1
H24B_6 H 0.283503 0.590121 0.471307 0.054 Uiso 1 1 calc R U . D -1
H24C_6 H 0.179267 0.548473 0.409493 0.054 Uiso 1 1 calc R U . D -1
C1_7 C 0.6585(4) 0.6672(4) 0.3843(4) 0.0159(12) Uani 1 1 d . . . E -1
C2_7 C 0.7495(4) 0.7057(4) 0.4399(4) 0.0185(12) Uani 1 1 d . . . E -1
C3_7 C 0.7786(4) 0.6957(4) 0.5283(4) 0.0239(14) Uani 1 1 d . . . E -1
H3_7 H 0.840149 0.722286 0.564664 0.029 Uiso 1 1 calc R U . E -1
C4_7 C 0.7195(5) 0.6481(4) 0.5629(4) 0.0246(14) Uani 1 1 d . . . E -1
H4_7 H 0.739687 0.643044 0.622958 0.030 Uiso 1 1 calc R U . E -1
C5_7 C 0.6308(5) 0.6078(4) 0.5098(4) 0.0249(14) Uani 1 1 d . . . E -1
H5_7 H 0.590582 0.573373 0.533176 0.030 Uiso 1 1 calc R U . E -1
C6_7 C 0.5996(4) 0.6171(4) 0.4219(4) 0.0206(13) Uani 1 1 d . . . E -1
C7_7 C 0.5016(4) 0.5721(4) 0.3706(4) 0.0194(13) Uani 1 1 d . . . E -1
C8_7 C 0.4311(5) 0.6124(4) 0.3690(4) 0.0218(13) Uani 1 1 d . . . E -1
C9_7 C 0.3398(5) 0.5703(5) 0.3204(4) 0.0265(14) Uani 1 1 d . . . E -1
H9_7 H 0.292152 0.598246 0.317962 0.032 Uiso 1 1 calc R U . E -1
C10_7 C 0.3174(5) 0.4888(5) 0.2758(4) 0.0253(14) Uani 1 1 d . . . E -1
C11_7 C 0.3865(5) 0.4474(4) 0.2817(4) 0.0222(13) Uani 1 1 d . . . E -1
H11_7 H 0.371096 0.390657 0.252849 0.027 Uiso 1 1 calc R U . E -1
C12_7 C 0.4795(5) 0.4874(4) 0.3296(4) 0.0224(13) Uani 1 1 d . . . E -1
C13_7 C 0.4514(5) 0.6974(5) 0.4230(4) 0.0268(14) Uani 1 1 d . . . E -1
H13A_7 H 0.398763 0.723236 0.401739 0.040 Uiso 1 1 calc R U . E -1
H13B_7 H 0.506292 0.735768 0.418877 0.040 Uiso 1 1 calc R U . E -1
H13C_7 H 0.462311 0.688610 0.483508 0.040 Uiso 1 1 calc R U . E -1
C14_7 C 0.2185(5) 0.4441(5) 0.2223(5) 0.0340(17) Uani 1 1 d . . . E -1
H14A_7 H 0.215958 0.386943 0.196551 0.051 Uiso 1 1 calc R U . E -1
H14B_7 H 0.194163 0.477945 0.176244 0.051 Uiso 1 1 calc R U . E -1
H14C_7 H 0.181324 0.438529 0.259518 0.051 Uiso 1 1 calc R U . E -1
C15_7 C 0.5515(5) 0.4383(4) 0.3395(4) 0.0270(14) Uani 1 1 d . . . E -1
H15A_7 H 0.533653 0.396923 0.287440 0.040 Uiso 1 1 calc R U . E -1
H15B_7 H 0.557618 0.407490 0.390008 0.040 Uiso 1 1 calc R U . E -1
H15C_7 H 0.610609 0.478104 0.347521 0.040 Uiso 1 1 calc R U . E -1
C16_7 C 0.8221(4) 0.7560(4) 0.4100(4) 0.0170(12) Uani 1 1 d . . . E -1
C17_7 C 0.8343(4) 0.8457(4) 0.4098(4) 0.0186(12) Uani 1 1 d . . . E -1
C18_7 C 0.9059(5) 0.8909(4) 0.3858(4) 0.0230(14) Uani 1 1 d . . . E -1
H18_7 H 0.914089 0.951103 0.384725 0.028 Uiso 1 1 calc R U . E -1
C19_7 C 0.9654(5) 0.8498(4) 0.3636(4) 0.0235(14) Uani 1 1 d . . . E -1
C20_7 C 0.9517(4) 0.7624(4) 0.3649(4) 0.0244(14) Uani 1 1 d . . . E -1
H20_7 H 0.991759 0.733688 0.349559 0.029 Uiso 1 1 calc R U . E -1
C21_7 C 0.8818(4) 0.7150(4) 0.3878(4) 0.0215(13) Uani 1 1 d . . . E -1
C22_7 C 0.8749(5) 0.6203(5) 0.3905(5) 0.0305(15) Uani 1 1 d . . . E -1
H22A_7 H 0.885562 0.595782 0.340354 0.046 Uiso 1 1 calc R U . E -1
H22B_7 H 0.813405 0.591695 0.389212 0.046 Uiso 1 1 calc R U . E -1
H22C_7 H 0.921403 0.611887 0.443870 0.046 Uiso 1 1 calc R U . E -1
C23_7 C 1.0444(5) 0.8999(5) 0.3386(5) 0.0352(17) Uani 1 1 d . . . E -1
H23A_7 H 1.078684 0.860382 0.325340 0.053 Uiso 1 1 calc R U . E -1
H23B_7 H 1.085755 0.943729 0.386838 0.053 Uiso 1 1 calc R U . E -1
H23C_7 H 1.019234 0.927647 0.287511 0.053 Uiso 1 1 calc R U . E -1
C24_7 C 0.7734(5) 0.8929(4) 0.4346(4) 0.0250(14) Uani 1 1 d . . . E -1
H24A_7 H 0.803746 0.954274 0.448908 0.038 Uiso 1 1 calc R U . E -1
H24B_7 H 0.761638 0.871145 0.485103 0.038 Uiso 1 1 calc R U . E -1
H24C_7 H 0.714963 0.884183 0.386156 0.038 Uiso 1 1 calc R U . E -1
C1_8 C 0.3024(4) 0.8903(4) 0.9203(4) 0.0169(12) Uani 1 1 d . . . D -1
N2_8 N 0.3441(3) 0.9672(3) 0.9053(3) 0.0172(10) Uani 1 1 d . . . D -1
C3_8 C 0.3896(4) 1.0240(4) 0.9814(4) 0.0198(13) Uani 1 1 d . . . D -1
C4_8 C 0.3752(4) 0.9814(4) 1.0453(4) 0.0202(13) Uani 1 1 d . . . D -1
N5_8 N 0.3224(3) 0.8994(3) 1.0068(3) 0.0178(10) Uani 1 1 d . . . D -1
C6_8 C 0.2896(5) 0.8349(4) 1.0556(4) 0.0239(14) Uani 1 1 d . . . D -1
H6A_8 H 0.274015 0.863064 1.100845 0.036 Uiso 1 1 calc R U . D -1
H6B_8 H 0.337969 0.805434 1.082355 0.036 Uiso 1 1 calc R U . D -1
H6C_8 H 0.234719 0.793068 1.016439 0.036 Uiso 1 1 calc R U . D -1
C7_8 C 0.4036(5) 1.0098(4) 1.1405(4) 0.0257(14) Uani 1 1 d . . . D -1
H7A_8 H 0.448881 1.065398 1.156244 0.039 Uiso 1 1 calc R U . D -1
H7B_8 H 0.431143 0.967178 1.173230 0.039 Uiso 1 1 calc R U . D -1
H7C_8 H 0.349516 1.015425 1.154327 0.039 Uiso 1 1 calc R U . D -1
C8_8 C 0.4410(5) 1.1137(4) 0.9828(5) 0.0270(15) Uani 1 1 d . . . D -1
H8A_8 H 0.477344 1.139172 1.042794 0.041 Uiso 1 1 calc R U . D -1
H8B_8 H 0.397160 1.147849 0.956438 0.041 Uiso 1 1 calc R U . D -1
H8C_8 H 0.482169 1.112875 0.950049 0.041 Uiso 1 1 calc R U . D -1
C9_8 C 0.3386(5) 0.9918(4) 0.8197(4) 0.0212(13) Uani 1 1 d . . . D -1
H9A_8 H 0.329204 1.050056 0.816790 0.032 Uiso 1 1 calc R U . D -1
H9B_8 H 0.286866 0.951595 0.774886 0.032 Uiso 1 1 calc R U . D -1
H9C_8 H 0.396043 0.990248 0.810335 0.032 Uiso 1 1 calc R U . D -1
C1_9 C 0.5249(4) 0.5803(4) 0.1788(4) 0.0166(12) Uani 1 1 d . . . E -1
N2_9 N 0.4337(4) 0.5588(3) 0.1297(3) 0.0181(10) Uani 1 1 d . . . E -1
C3_9 C 0.4110(4) 0.4807(4) 0.0786(4) 0.0192(13) Uani 1 1 d . . . E -1
C4_9 C 0.4883(4) 0.4531(4) 0.0949(4) 0.0188(12) Uani 1 1 d . . . E -1
N5_9 N 0.5572(4) 0.5147(3) 0.1569(3) 0.0185(11) Uani 1 1 d . . . E -1
C6_9 C 0.6523(4) 0.5071(4) 0.1937(4) 0.0253(14) Uani 1 1 d . . . E -1
H6A_9 H 0.652535 0.448297 0.206547 0.038 Uiso 1 1 calc R U . E -1
H6B_9 H 0.684777 0.547324 0.247151 0.038 Uiso 1 1 calc R U . E -1
H6C_9 H 0.683285 0.520536 0.152011 0.038 Uiso 1 1 calc R U . E -1
C7_9 C 0.5064(5) 0.3750(4) 0.0583(4) 0.0255(14) Uani 1 1 d . . . E -1
H7A_9 H 0.450464 0.342781 0.011528 0.038 Uiso 1 1 calc R U . E -1
H7B_9 H 0.524482 0.338816 0.103903 0.038 Uiso 1 1 calc R U . E -1
H7C_9 H 0.556202 0.392023 0.035505 0.038 Uiso 1 1 calc R U . E -1
C8_9 C 0.3137(5) 0.4392(4) 0.0204(4) 0.0255(14) Uani 1 1 d . . . E -1
H8A_9 H 0.313741 0.392408 -0.019982 0.038 Uiso 1 1 calc R U . E -1
H8B_9 H 0.286412 0.481951 -0.012170 0.038 Uiso 1 1 calc R U . E -1
H8C_9 H 0.277467 0.416061 0.055569 0.038 Uiso 1 1 calc R U . E -1
C9_9 C 0.3675(4) 0.6089(4) 0.1280(4) 0.0221(13) Uani 1 1 d . . . E -1
H9A_9 H 0.307612 0.570214 0.119454 0.033 Uiso 1 1 calc R U . E -1
H9B_9 H 0.361402 0.643735 0.080409 0.033 Uiso 1 1 calc R U . E -1
H9C_9 H 0.388642 0.646620 0.183030 0.033 Uiso 1 1 calc R U . E -1
I1_10 I 0.21148(3) 0.64463(3) 0.88876(3) 0.02495(11) Uani 1 1 d . . . D -1
Al2_10 Al 0.23404(12) 0.78813(12) 0.82595(11) 0.0166(4) Uani 1 1 d . . . D -1
I3_10 I 0.36224(3) 0.77371(3) 0.76717(3) 0.02358(10) Uani 1 1 d . . . D -1
I1_11 I 0.52261(3) 0.80945(3) 0.25089(3) 0.02273(10) Uani 1 1 d . . . E -1
Al2_11 Al 0.60685(12) 0.68720(11) 0.26130(11) 0.0155(4) Uani 1 1 d . . . E -1
I3_11 I 0.71608(3) 0.74133(3) 0.17871(2) 0.02084(10) Uani 1 1 d . . . E -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 C2_1 1.482(2) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 C7_1 1.379(2) . ?
C2_1 C3_1 1.4129(19) . ?
C3_1 C4_1 1.403(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.338(2) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.378(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.365(2) . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7_1 0.9500 . ?
C1_2 C2_2 1.482(2) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 C7_2 1.379(2) . ?
C2_2 C3_2 1.413(2) . ?
C3_2 C4_2 1.403(2) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.338(2) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.378(2) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.3650(19) . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7_2 0.9500 . ?
C1_3 C2_3 1.482(2) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C2_3 C7_3 1.379(2) . ?
C2_3 C3_3 1.413(2) . ?
C3_3 C4_3 1.4029(19) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.338(2) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.378(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.3650(19) . ?
C6_3 H6_3 0.9500 . ?
C7_3 H7_3 0.9500 . ?
C1_4 C2_4 1.482(2) . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
C2_4 C7_4 1.379(2) . ?
C2_4 C3_4 1.413(2) . ?
C3_4 C4_4 1.4029(19) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.338(2) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.378(2) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.3650(19) . ?
C6_4 H6_4 0.9500 . ?
C7_4 H7_4 0.9500 . ?
C1_5 C2_5 1.482(2) . ?
C1_5 H1A_5 0.9800 . ?
C1_5 H1B_5 0.9800 . ?
C1_5 H1C_5 0.9800 . ?
C2_5 C7_5 1.379(2) . ?
C2_5 C3_5 1.413(2) . ?
C3_5 C4_5 1.403(2) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.338(2) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.378(2) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C7_5 1.3650(19) . ?
C6_5 H6_5 0.9500 . ?
C7_5 H7_5 0.9500 . ?
C1_6 C2_6 1.421(9) . ?
C1_6 C6_6 1.424(8) . ?
C1_6 Al2_10 1.977(6) . ?
C2_6 C3_6 1.390(9) . ?
C2_6 C7_6 1.501(8) . ?
C3_6 C4_6 1.388(9) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.371(10) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.406(9) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C16_6 1.492(9) . ?
C7_6 C12_6 1.404(9) . ?
C7_6 C8_6 1.410(9) . ?
C8_6 C9_6 1.382(9) . ?
C8_6 C15_6 1.513(10) . ?
C9_6 C10_6 1.386(12) . ?
C9_6 H9_6 0.9500 . ?
C10_6 C11_6 1.374(12) . ?
C10_6 C14_6 1.506(11) . ?
C11_6 C12_6 1.412(10) . ?
C11_6 H11_6 0.9500 . ?
C12_6 C13_6 1.518(11) . ?
C13_6 H13A_6 0.9800 . ?
C13_6 H13B_6 0.9800 . ?
C13_6 H13C_6 0.9800 . ?
C14_6 H14A_6 0.9800 . ?
C14_6 H14B_6 0.9800 . ?
C14_6 H14C_6 0.9800 . ?
C15_6 H15A_6 0.9800 . ?
C15_6 H15B_6 0.9800 . ?
C15_6 H15C_6 0.9800 . ?
C16_6 C21_6 1.407(9) . ?
C16_6 C17_6 1.408(9) . ?
C17_6 C18_6 1.401(10) . ?
C17_6 C23_6 1.502(9) . ?
C18_6 C19_6 1.396(10) . ?
C18_6 H18_6 0.9500 . ?
C19_6 C20_6 1.372(10) . ?
C19_6 C24_6 1.514(10) . ?
C20_6 C21_6 1.392(9) . ?
C20_6 H20_6 0.9500 . ?
C21_6 C22_6 1.512(9) . ?
C22_6 H22A_6 0.9800 . ?
C22_6 H22B_6 0.9800 . ?
C22_6 H22C_6 0.9800 . ?
C23_6 H23A_6 0.9800 . ?
C23_6 H23B_6 0.9800 . ?
C23_6 H23C_6 0.9800 . ?
C24_6 H24A_6 0.9800 . ?
C24_6 H24B_6 0.9800 . ?
C24_6 H24C_6 0.9800 . ?
C1_7 C2_7 1.410(9) . ?
C1_7 C6_7 1.426(8) . ?
C1_7 Al2_11 1.994(6) . ?
C2_7 C3_7 1.407(8) . ?
C2_7 C16_7 1.502(8) . ?
C3_7 C4_7 1.375(9) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.379(9) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.396(9) . ?
C5_7 H5_7 0.9500 . ?
C6_7 C7_7 1.497(9) . ?
C7_7 C8_7 1.401(9) . ?
C7_7 C12_7 1.407(9) . ?
C8_7 C9_7 1.398(9) . ?
C8_7 C13_7 1.504(9) . ?
C9_7 C10_7 1.383(10) . ?
C9_7 H9_7 0.9500 . ?
C10_7 C11_7 1.380(10) . ?
C10_7 C14_7 1.513(9) . ?
C11_7 C12_7 1.408(9) . ?
C11_7 H11_7 0.9500 . ?
C12_7 C15_7 1.494(10) . ?
C13_7 H13A_7 0.9800 . ?
C13_7 H13B_7 0.9800 . ?
C13_7 H13C_7 0.9800 . ?
C14_7 H14A_7 0.9800 . ?
C14_7 H14B_7 0.9800 . ?
C14_7 H14C_7 0.9800 . ?
C15_7 H15A_7 0.9800 . ?
C15_7 H15B_7 0.9800 . ?
C15_7 H15C_7 0.9800 . ?
C16_7 C21_7 1.393(9) . ?
C16_7 C17_7 1.413(9) . ?
C17_7 C18_7 1.400(9) . ?
C17_7 C24_7 1.490(9) . ?
C18_7 C19_7 1.393(10) . ?
C18_7 H18_7 0.9500 . ?
C19_7 C20_7 1.378(10) . ?
C19_7 C23_7 1.530(9) . ?
C20_7 C21_7 1.380(9) . ?
C20_7 H20_7 0.9500 . ?
C21_7 C22_7 1.506(9) . ?
C22_7 H22A_7 0.9800 . ?
C22_7 H22B_7 0.9800 . ?
C22_7 H22C_7 0.9800 . ?
C23_7 H23A_7 0.9800 . ?
C23_7 H23B_7 0.9800 . ?
C23_7 H23C_7 0.9800 . ?
C24_7 H24A_7 0.9800 . ?
C24_7 H24B_7 0.9800 . ?
C24_7 H24C_7 0.9800 . ?
C1_8 N2_8 1.349(8) . ?
C1_8 N5_8 1.349(8) . ?
C1_8 Al2_10 2.039(6) . ?
N2_8 C3_8 1.391(8) . ?
N2_8 C9_8 1.469(7) . ?
C3_8 C4_8 1.345(9) . ?
C3_8 C8_8 1.493(9) . ?
C4_8 N5_8 1.391(8) . ?
C4_8 C7_8 1.501(8) . ?
N5_8 C6_8 1.461(8) . ?
C6_8 H6A_8 0.9800 . ?
C6_8 H6B_8 0.9800 . ?
C6_8 H6C_8 0.9800 . ?
C7_8 H7A_8 0.9800 . ?
C7_8 H7B_8 0.9800 . ?
C7_8 H7C_8 0.9800 . ?
C8_8 H8A_8 0.9800 . ?
C8_8 H8B_8 0.9800 . ?
C8_8 H8C_8 0.9800 . ?
C9_8 H9A_8 0.9800 . ?
C9_8 H9B_8 0.9800 . ?
C9_8 H9C_8 0.9800 . ?
C1_9 N5_9 1.349(8) . ?
C1_9 N2_9 1.360(8) . ?
C1_9 Al2_11 2.033(6) . ?
N2_9 C3_9 1.385(8) . ?
N2_9 C9_9 1.447(8) . ?
C3_9 C4_9 1.341(9) . ?
C3_9 C8_9 1.504(9) . ?
C4_9 N5_9 1.385(8) . ?
C4_9 C7_9 1.487(9) . ?
N5_9 C6_9 1.462(8) . ?
C6_9 H6A_9 0.9800 . ?
C6_9 H6B_9 0.9800 . ?
C6_9 H6C_9 0.9800 . ?
C7_9 H7A_9 0.9800 . ?
C7_9 H7B_9 0.9800 . ?
C7_9 H7C_9 0.9800 . ?
C8_9 H8A_9 0.9800 . ?
C8_9 H8B_9 0.9800 . ?
C8_9 H8C_9 0.9800 . ?
C9_9 H9A_9 0.9800 . ?
C9_9 H9B_9 0.9800 . ?
C9_9 H9C_9 0.9800 . ?
I1_10 Al2_10 2.583(3) . ?
Al2_10 I3_10 2.577(2) . ?
I1_11 Al2_11 2.585(3) . ?
Al2_11 I3_11 2.587(2) . ?

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
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C7_1 C2_1 C3_1 117.21(12) . . ?
C7_1 C2_1 C1_1 124.14(15) . . ?
C3_1 C2_1 C1_1 118.65(16) . . ?
C4_1 C3_1 C2_1 119.30(15) . . ?
C4_1 C3_1 H3_1 120.3 . . ?
C2_1 C3_1 H3_1 120.3 . . ?
C5_1 C4_1 C3_1 121.27(14) . . ?
C5_1 C4_1 H4_1 119.4 . . ?
C3_1 C4_1 H4_1 119.4 . . ?
C4_1 C5_1 C6_1 119.92(14) . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C7_1 C6_1 C5_1 120.09(16) . . ?
C7_1 C6_1 H6_1 120.0 . . ?
C5_1 C6_1 H6_1 120.0 . . ?
C6_1 C7_1 C2_1 122.16(14) . . ?
C6_1 C7_1 H7_1 118.9 . . ?
C2_1 C7_1 H7_1 118.9 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C7_2 C2_2 C3_2 117.21(11) . . ?
C7_2 C2_2 C1_2 124.14(15) . . ?
C3_2 C2_2 C1_2 118.64(16) . . ?
C4_2 C3_2 C2_2 119.31(15) . . ?
C4_2 C3_2 H3_2 120.3 . . ?
C2_2 C3_2 H3_2 120.3 . . ?
C5_2 C4_2 C3_2 121.28(15) . . ?
C5_2 C4_2 H4_2 119.4 . . ?
C3_2 C4_2 H4_2 119.4 . . ?
C4_2 C5_2 C6_2 119.93(13) . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C7_2 C6_2 C5_2 120.09(16) . . ?
C7_2 C6_2 H6_2 120.0 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
C6_2 C7_2 C2_2 122.16(14) . . ?
C6_2 C7_2 H7_2 118.9 . . ?
C2_2 C7_2 H7_2 118.9 . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
C2_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C7_3 C2_3 C3_3 117.22(11) . . ?
C7_3 C2_3 C1_3 124.14(16) . . ?
C3_3 C2_3 C1_3 118.64(16) . . ?
C4_3 C3_3 C2_3 119.31(15) . . ?
C4_3 C3_3 H3_3 120.3 . . ?
C2_3 C3_3 H3_3 120.3 . . ?
C5_3 C4_3 C3_3 121.28(15) . . ?
C5_3 C4_3 H4_3 119.4 . . ?
C3_3 C4_3 H4_3 119.4 . . ?
C4_3 C5_3 C6_3 119.92(13) . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C7_3 C6_3 C5_3 120.09(15) . . ?
C7_3 C6_3 H6_3 120.0 . . ?
C5_3 C6_3 H6_3 120.0 . . ?
C6_3 C7_3 C2_3 122.16(15) . . ?
C6_3 C7_3 H7_3 118.9 . . ?
C2_3 C7_3 H7_3 118.9 . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
C2_4 C1_4 H1C_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
C7_4 C2_4 C3_4 117.21(11) . . ?
C7_4 C2_4 C1_4 124.14(15) . . ?
C3_4 C2_4 C1_4 118.64(16) . . ?
C4_4 C3_4 C2_4 119.31(15) . . ?
C4_4 C3_4 H3_4 120.3 . . ?
C2_4 C3_4 H3_4 120.3 . . ?
C5_4 C4_4 C3_4 121.27(15) . . ?
C5_4 C4_4 H4_4 119.4 . . ?
C3_4 C4_4 H4_4 119.4 . . ?
C4_4 C5_4 C6_4 119.92(13) . . ?
C4_4 C5_4 H5_4 120.0 . . ?
C6_4 C5_4 H5_4 120.0 . . ?
C7_4 C6_4 C5_4 120.09(16) . . ?
C7_4 C6_4 H6_4 120.0 . . ?
C5_4 C6_4 H6_4 120.0 . . ?
C6_4 C7_4 C2_4 122.16(14) . . ?
C6_4 C7_4 H7_4 118.9 . . ?
C2_4 C7_4 H7_4 118.9 . . ?
C2_5 C1_5 H1A_5 109.5 . . ?
C2_5 C1_5 H1B_5 109.5 . . ?
H1A_5 C1_5 H1B_5 109.5 . . ?
C2_5 C1_5 H1C_5 109.5 . . ?
H1A_5 C1_5 H1C_5 109.5 . . ?
H1B_5 C1_5 H1C_5 109.5 . . ?
C7_5 C2_5 C3_5 117.21(12) . . ?
C7_5 C2_5 C1_5 124.14(15) . . ?
C3_5 C2_5 C1_5 118.64(15) . . ?
C4_5 C3_5 C2_5 119.30(14) . . ?
C4_5 C3_5 H3_5 120.3 . . ?
C2_5 C3_5 H3_5 120.3 . . ?
C5_5 C4_5 C3_5 121.27(15) . . ?
C5_5 C4_5 H4_5 119.4 . . ?
C3_5 C4_5 H4_5 119.4 . . ?
C4_5 C5_5 C6_5 119.92(14) . . ?
C4_5 C5_5 H5_5 120.0 . . ?
C6_5 C5_5 H5_5 120.0 . . ?
C7_5 C6_5 C5_5 120.09(15) . . ?
C7_5 C6_5 H6_5 120.0 . . ?
C5_5 C6_5 H6_5 120.0 . . ?
C6_5 C7_5 C2_5 122.16(15) . . ?
C6_5 C7_5 H7_5 118.9 . . ?
C2_5 C7_5 H7_5 118.9 . . ?
C2_6 C1_6 C6_6 115.8(5) . . ?
C2_6 C1_6 Al2_10 120.2(4) . . ?
C6_6 C1_6 Al2_10 123.7(5) . . ?
C3_6 C2_6 C1_6 121.7(6) . . ?
C3_6 C2_6 C7_6 115.3(6) . . ?
C1_6 C2_6 C7_6 123.0(5) . . ?
C4_6 C3_6 C2_6 120.7(6) . . ?
C4_6 C3_6 H3_6 119.6 . . ?
C2_6 C3_6 H3_6 119.6 . . ?
C5_6 C4_6 C3_6 119.5(6) . . ?
C5_6 C4_6 H4_6 120.2 . . ?
C3_6 C4_6 H4_6 120.2 . . ?
C4_6 C5_6 C6_6 120.8(6) . . ?
C4_6 C5_6 H5_6 119.6 . . ?
C6_6 C5_6 H5_6 119.6 . . ?
C5_6 C6_6 C1_6 121.1(6) . . ?
C5_6 C6_6 C16_6 115.5(5) . . ?
C1_6 C6_6 C16_6 123.2(5) . . ?
C12_6 C7_6 C8_6 119.1(6) . . ?
C12_6 C7_6 C2_6 119.9(6) . . ?
C8_6 C7_6 C2_6 120.5(6) . . ?
C9_6 C8_6 C7_6 119.0(7) . . ?
C9_6 C8_6 C15_6 119.2(6) . . ?
C7_6 C8_6 C15_6 121.9(6) . . ?
C8_6 C9_6 C10_6 122.5(7) . . ?
C8_6 C9_6 H9_6 118.8 . . ?
C10_6 C9_6 H9_6 118.8 . . ?
C11_6 C10_6 C9_6 118.8(7) . . ?
C11_6 C10_6 C14_6 119.8(8) . . ?
C9_6 C10_6 C14_6 121.4(9) . . ?
C10_6 C11_6 C12_6 120.7(8) . . ?
C10_6 C11_6 H11_6 119.6 . . ?
C12_6 C11_6 H11_6 119.6 . . ?
C7_6 C12_6 C11_6 119.8(7) . . ?
C7_6 C12_6 C13_6 120.8(6) . . ?
C11_6 C12_6 C13_6 119.2(7) . . ?
C12_6 C13_6 H13A_6 109.5 . . ?
C12_6 C13_6 H13B_6 109.5 . . ?
H13A_6 C13_6 H13B_6 109.5 . . ?
C12_6 C13_6 H13C_6 109.5 . . ?
H13A_6 C13_6 H13C_6 109.5 . . ?
H13B_6 C13_6 H13C_6 109.5 . . ?
C10_6 C14_6 H14A_6 109.5 . . ?
C10_6 C14_6 H14B_6 109.5 . . ?
H14A_6 C14_6 H14B_6 109.5 . . ?
C10_6 C14_6 H14C_6 109.5 . . ?
H14A_6 C14_6 H14C_6 109.5 . . ?
H14B_6 C14_6 H14C_6 109.5 . . ?
C8_6 C15_6 H15A_6 109.5 . . ?
C8_6 C15_6 H15B_6 109.5 . . ?
H15A_6 C15_6 H15B_6 109.5 . . ?
C8_6 C15_6 H15C_6 109.5 . . ?
H15A_6 C15_6 H15C_6 109.5 . . ?
H15B_6 C15_6 H15C_6 109.5 . . ?
C21_6 C16_6 C17_6 119.8(6) . . ?
C21_6 C16_6 C6_6 118.7(6) . . ?
C17_6 C16_6 C6_6 121.2(6) . . ?
C18_6 C17_6 C16_6 118.6(6) . . ?
C18_6 C17_6 C23_6 119.8(6) . . ?
C16_6 C17_6 C23_6 121.6(6) . . ?
C19_6 C18_6 C17_6 121.8(6) . . ?
C19_6 C18_6 H18_6 119.1 . . ?
C17_6 C18_6 H18_6 119.1 . . ?
C20_6 C19_6 C18_6 118.2(6) . . ?
C20_6 C19_6 C24_6 121.0(6) . . ?
C18_6 C19_6 C24_6 120.7(6) . . ?
C19_6 C20_6 C21_6 122.4(6) . . ?
C19_6 C20_6 H20_6 118.8 . . ?
C21_6 C20_6 H20_6 118.8 . . ?
C20_6 C21_6 C16_6 119.0(6) . . ?
C20_6 C21_6 C22_6 119.9(6) . . ?
C16_6 C21_6 C22_6 121.1(6) . . ?
C21_6 C22_6 H22A_6 109.5 . . ?
C21_6 C22_6 H22B_6 109.5 . . ?
H22A_6 C22_6 H22B_6 109.5 . . ?
C21_6 C22_6 H22C_6 109.5 . . ?
H22A_6 C22_6 H22C_6 109.5 . . ?
H22B_6 C22_6 H22C_6 109.5 . . ?
C17_6 C23_6 H23A_6 109.5 . . ?
C17_6 C23_6 H23B_6 109.5 . . ?
H23A_6 C23_6 H23B_6 109.5 . . ?
C17_6 C23_6 H23C_6 109.5 . . ?
H23A_6 C23_6 H23C_6 109.5 . . ?
H23B_6 C23_6 H23C_6 109.5 . . ?
C19_6 C24_6 H24A_6 109.5 . . ?
C19_6 C24_6 H24B_6 109.5 . . ?
H24A_6 C24_6 H24B_6 109.5 . . ?
C19_6 C24_6 H24C_6 109.5 . . ?
H24A_6 C24_6 H24C_6 109.5 . . ?
H24B_6 C24_6 H24C_6 109.5 . . ?
C2_7 C1_7 C6_7 116.7(5) . . ?
C2_7 C1_7 Al2_11 123.8(4) . . ?
C6_7 C1_7 Al2_11 119.3(4) . . ?
C3_7 C2_7 C1_7 120.7(6) . . ?
C3_7 C2_7 C16_7 115.5(5) . . ?
C1_7 C2_7 C16_7 123.7(5) . . ?
C4_7 C3_7 C2_7 121.1(6) . . ?
C4_7 C3_7 H3_7 119.4 . . ?
C2_7 C3_7 H3_7 119.4 . . ?
C3_7 C4_7 C5_7 119.5(6) . . ?
C3_7 C4_7 H4_7 120.2 . . ?
C5_7 C4_7 H4_7 120.2 . . ?
C4_7 C5_7 C6_7 120.8(6) . . ?
C4_7 C5_7 H5_7 119.6 . . ?
C6_7 C5_7 H5_7 119.6 . . ?
C5_7 C6_7 C1_7 121.1(6) . . ?
C5_7 C6_7 C7_7 116.3(5) . . ?
C1_7 C6_7 C7_7 122.5(5) . . ?
C8_7 C7_7 C12_7 120.0(6) . . ?
C8_7 C7_7 C6_7 119.5(6) . . ?
C12_7 C7_7 C6_7 120.3(6) . . ?
C9_7 C8_7 C7_7 119.2(6) . . ?
C9_7 C8_7 C13_7 119.5(6) . . ?
C7_7 C8_7 C13_7 121.2(6) . . ?
C10_7 C9_7 C8_7 121.5(7) . . ?
C10_7 C9_7 H9_7 119.3 . . ?
C8_7 C9_7 H9_7 119.3 . . ?
C11_7 C10_7 C9_7 119.0(6) . . ?
C11_7 C10_7 C14_7 119.8(7) . . ?
C9_7 C10_7 C14_7 121.1(7) . . ?
C10_7 C11_7 C12_7 121.5(6) . . ?
C10_7 C11_7 H11_7 119.2 . . ?
C12_7 C11_7 H11_7 119.2 . . ?
C7_7 C12_7 C11_7 118.6(6) . . ?
C7_7 C12_7 C15_7 121.5(6) . . ?
C11_7 C12_7 C15_7 119.8(6) . . ?
C8_7 C13_7 H13A_7 109.5 . . ?
C8_7 C13_7 H13B_7 109.5 . . ?
H13A_7 C13_7 H13B_7 109.5 . . ?
C8_7 C13_7 H13C_7 109.5 . . ?
H13A_7 C13_7 H13C_7 109.5 . . ?
H13B_7 C13_7 H13C_7 109.5 . . ?
C10_7 C14_7 H14A_7 109.5 . . ?
C10_7 C14_7 H14B_7 109.5 . . ?
H14A_7 C14_7 H14B_7 109.5 . . ?
C10_7 C14_7 H14C_7 109.5 . . ?
H14A_7 C14_7 H14C_7 109.5 . . ?
H14B_7 C14_7 H14C_7 109.5 . . ?
C12_7 C15_7 H15A_7 109.5 . . ?
C12_7 C15_7 H15B_7 109.5 . . ?
H15A_7 C15_7 H15B_7 109.5 . . ?
C12_7 C15_7 H15C_7 109.5 . . ?
H15A_7 C15_7 H15C_7 109.5 . . ?
H15B_7 C15_7 H15C_7 109.5 . . ?
C21_7 C16_7 C17_7 119.9(6) . . ?
C21_7 C16_7 C2_7 119.7(5) . . ?
C17_7 C16_7 C2_7 120.3(6) . . ?
C18_7 C17_7 C16_7 118.6(6) . . ?
C18_7 C17_7 C24_7 119.5(6) . . ?
C16_7 C17_7 C24_7 121.9(6) . . ?
C19_7 C18_7 C17_7 121.5(6) . . ?
C19_7 C18_7 H18_7 119.3 . . ?
C17_7 C18_7 H18_7 119.3 . . ?
C20_7 C19_7 C18_7 118.2(6) . . ?
C20_7 C19_7 C23_7 120.6(6) . . ?
C18_7 C19_7 C23_7 121.2(6) . . ?
C19_7 C20_7 C21_7 122.4(7) . . ?
C19_7 C20_7 H20_7 118.8 . . ?
C21_7 C20_7 H20_7 118.8 . . ?
C20_7 C21_7 C16_7 119.5(6) . . ?
C20_7 C21_7 C22_7 118.2(6) . . ?
C16_7 C21_7 C22_7 122.3(6) . . ?
C21_7 C22_7 H22A_7 109.5 . . ?
C21_7 C22_7 H22B_7 109.5 . . ?
H22A_7 C22_7 H22B_7 109.5 . . ?
C21_7 C22_7 H22C_7 109.5 . . ?
H22A_7 C22_7 H22C_7 109.5 . . ?
H22B_7 C22_7 H22C_7 109.5 . . ?
C19_7 C23_7 H23A_7 109.5 . . ?
C19_7 C23_7 H23B_7 109.5 . . ?
H23A_7 C23_7 H23B_7 109.5 . . ?
C19_7 C23_7 H23C_7 109.5 . . ?
H23A_7 C23_7 H23C_7 109.5 . . ?
H23B_7 C23_7 H23C_7 109.5 . . ?
C17_7 C24_7 H24A_7 109.5 . . ?
C17_7 C24_7 H24B_7 109.5 . . ?
H24A_7 C24_7 H24B_7 109.5 . . ?
C17_7 C24_7 H24C_7 109.5 . . ?
H24A_7 C24_7 H24C_7 109.5 . . ?
H24B_7 C24_7 H24C_7 109.5 . . ?
N2_8 C1_8 N5_8 104.2(5) . . ?
N2_8 C1_8 Al2_10 123.3(4) . . ?
N5_8 C1_8 Al2_10 132.4(4) . . ?
C1_8 N2_8 C3_8 111.6(5) . . ?
C1_8 N2_8 C9_8 125.5(5) . . ?
C3_8 N2_8 C9_8 122.8(5) . . ?
C4_8 C3_8 N2_8 106.2(5) . . ?
C4_8 C3_8 C8_8 131.3(6) . . ?
N2_8 C3_8 C8_8 122.4(6) . . ?
C3_8 C4_8 N5_8 106.5(5) . . ?
C3_8 C4_8 C7_8 131.1(6) . . ?
N5_8 C4_8 C7_8 122.4(6) . . ?
C1_8 N5_8 C4_8 111.4(5) . . ?
C1_8 N5_8 C6_8 125.9(5) . . ?
C4_8 N5_8 C6_8 122.6(5) . . ?
N5_8 C6_8 H6A_8 109.5 . . ?
N5_8 C6_8 H6B_8 109.5 . . ?
H6A_8 C6_8 H6B_8 109.5 . . ?
N5_8 C6_8 H6C_8 109.5 . . ?
H6A_8 C6_8 H6C_8 109.5 . . ?
H6B_8 C6_8 H6C_8 109.5 . . ?
C4_8 C7_8 H7A_8 109.5 . . ?
C4_8 C7_8 H7B_8 109.5 . . ?
H7A_8 C7_8 H7B_8 109.5 . . ?
C4_8 C7_8 H7C_8 109.5 . . ?
H7A_8 C7_8 H7C_8 109.5 . . ?
H7B_8 C7_8 H7C_8 109.5 . . ?
C3_8 C8_8 H8A_8 109.5 . . ?
C3_8 C8_8 H8B_8 109.5 . . ?
H8A_8 C8_8 H8B_8 109.5 . . ?
C3_8 C8_8 H8C_8 109.5 . . ?
H8A_8 C8_8 H8C_8 109.5 . . ?
H8B_8 C8_8 H8C_8 109.5 . . ?
N2_8 C9_8 H9A_8 109.5 . . ?
N2_8 C9_8 H9B_8 109.5 . . ?
H9A_8 C9_8 H9B_8 109.5 . . ?
N2_8 C9_8 H9C_8 109.5 . . ?
H9A_8 C9_8 H9C_8 109.5 . . ?
H9B_8 C9_8 H9C_8 109.5 . . ?
N5_9 C1_9 N2_9 104.5(5) . . ?
N5_9 C1_9 Al2_11 123.2(4) . . ?
N2_9 C1_9 Al2_11 132.1(5) . . ?
C1_9 N2_9 C3_9 110.3(5) . . ?
C1_9 N2_9 C9_9 126.6(5) . . ?
C3_9 N2_9 C9_9 123.1(5) . . ?
C4_9 C3_9 N2_9 107.6(5) . . ?
C4_9 C3_9 C8_9 130.5(6) . . ?
N2_9 C3_9 C8_9 121.9(6) . . ?
C3_9 C4_9 N5_9 106.1(5) . . ?
C3_9 C4_9 C7_9 131.7(6) . . ?
N5_9 C4_9 C7_9 122.2(6) . . ?
C1_9 N5_9 C4_9 111.6(5) . . ?
C1_9 N5_9 C6_9 125.5(5) . . ?
C4_9 N5_9 C6_9 122.9(5) . . ?
N5_9 C6_9 H6A_9 109.5 . . ?
N5_9 C6_9 H6B_9 109.5 . . ?
H6A_9 C6_9 H6B_9 109.5 . . ?
N5_9 C6_9 H6C_9 109.5 . . ?
H6A_9 C6_9 H6C_9 109.5 . . ?
H6B_9 C6_9 H6C_9 109.5 . . ?
C4_9 C7_9 H7A_9 109.5 . . ?
C4_9 C7_9 H7B_9 109.5 . . ?
H7A_9 C7_9 H7B_9 109.5 . . ?
C4_9 C7_9 H7C_9 109.5 . . ?
H7A_9 C7_9 H7C_9 109.5 . . ?
H7B_9 C7_9 H7C_9 109.5 . . ?
C3_9 C8_9 H8A_9 109.5 . . ?
C3_9 C8_9 H8B_9 109.5 . . ?
H8A_9 C8_9 H8B_9 109.5 . . ?
C3_9 C8_9 H8C_9 109.5 . . ?
H8A_9 C8_9 H8C_9 109.5 . . ?
H8B_9 C8_9 H8C_9 109.5 . . ?
N2_9 C9_9 H9A_9 109.5 . . ?
N2_9 C9_9 H9B_9 109.5 . . ?
H9A_9 C9_9 H9B_9 109.5 . . ?
N2_9 C9_9 H9C_9 109.5 . . ?
H9A_9 C9_9 H9C_9 109.5 . . ?
H9B_9 C9_9 H9C_9 109.5 . . ?
C1_6 Al2_10 C1_8 108.8(3) . . ?
C1_6 Al2_10 I3_10 117.7(2) . . ?
C1_8 Al2_10 I3_10 100.42(19) . . ?
C1_6 Al2_10 I1_10 116.54(19) . . ?
C1_8 Al2_10 I1_10 112.22(19) . . ?
I3_10 Al2_10 I1_10 99.93(7) . . ?
C1_7 Al2_11 C1_9 114.2(3) . . ?
C1_7 Al2_11 I1_11 110.06(18) . . ?
C1_9 Al2_11 I1_11 111.3(2) . . ?
C1_7 Al2_11 I3_11 120.0(2) . . ?
C1_9 Al2_11 I3_11 99.63(18) . . ?
I1_11 Al2_11 I3_11 100.48(8) . . ?

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
C7_1 C2_1 C3_1 C4_1 -1.7(5) . . . . ?
C1_1 C2_1 C3_1 C4_1 178.9(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.1(6) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.6(6) . . . . ?
C4_1 C5_1 C6_1 C7_1 -1.3(6) . . . . ?
C5_1 C6_1 C7_1 C2_1 -0.5(6) . . . . ?
C3_1 C2_1 C7_1 C6_1 2.0(5) . . . . ?
C1_1 C2_1 C7_1 C6_1 -178.6(4) . . . . ?
C7_2 C2_2 C3_2 C4_2 1.5(5) . . . . ?
C1_2 C2_2 C3_2 C4_2 -179.7(4) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.1(6) . . . . ?
C3_2 C4_2 C5_2 C6_2 -1.0(7) . . . . ?
C4_2 C5_2 C6_2 C7_2 0.3(7) . . . . ?
C5_2 C6_2 C7_2 C2_2 1.4(6) . . . . ?
C3_2 C2_2 C7_2 C6_2 -2.2(5) . . . . ?
C1_2 C2_2 C7_2 C6_2 179.0(4) . . . . ?
C7_3 C2_3 C3_3 C4_3 0.3(8) . . . . ?
C1_3 C2_3 C3_3 C4_3 -179.2(5) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.4(9) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.5(9) . . . . ?
C4_3 C5_3 C6_3 C7_3 1.5(8) . . . . ?
C5_3 C6_3 C7_3 C2_3 -1.5(8) . . . . ?
C3_3 C2_3 C7_3 C6_3 0.6(7) . . . . ?
C1_3 C2_3 C7_3 C6_3 -179.8(5) . . . . ?
C7_4 C2_4 C3_4 C4_4 0.7(7) . . . . ?
C1_4 C2_4 C3_4 C4_4 179.9(5) . . . . ?
C2_4 C3_4 C4_4 C5_4 1.0(8) . . . . ?
C3_4 C4_4 C5_4 C6_4 -1.7(8) . . . . ?
C4_4 C5_4 C6_4 C7_4 0.7(8) . . . . ?
C5_4 C6_4 C7_4 C2_4 1.1(8) . . . . ?
C3_4 C2_4 C7_4 C6_4 -1.8(7) . . . . ?
C1_4 C2_4 C7_4 C6_4 179.1(5) . . . . ?
C7_5 C2_5 C3_5 C4_5 1.8(5) . . . . ?
C1_5 C2_5 C3_5 C4_5 -179.1(4) . . . . ?
C2_5 C3_5 C4_5 C5_5 -0.2(6) . . . . ?
C3_5 C4_5 C5_5 C6_5 -1.6(6) . . . . ?
C4_5 C5_5 C6_5 C7_5 1.8(6) . . . . ?
C5_5 C6_5 C7_5 C2_5 0.0(6) . . . . ?
C3_5 C2_5 C7_5 C6_5 -1.7(5) . . . . ?
C1_5 C2_5 C7_5 C6_5 179.3(5) . . . . ?
C6_6 C1_6 C2_6 C3_6 -4.2(8) . . . . ?
Al2_10 C1_6 C2_6 C3_6 169.5(5) . . . . ?
C6_6 C1_6 C2_6 C7_6 172.4(5) . . . . ?
Al2_10 C1_6 C2_6 C7_6 -13.9(8) . . . . ?
C1_6 C2_6 C3_6 C4_6 -0.5(10) . . . . ?
C7_6 C2_6 C3_6 C4_6 -177.3(6) . . . . ?
C2_6 C3_6 C4_6 C5_6 3.4(10) . . . . ?
C3_6 C4_6 C5_6 C6_6 -1.4(10) . . . . ?
C4_6 C5_6 C6_6 C1_6 -3.6(10) . . . . ?
C4_6 C5_6 C6_6 C16_6 172.7(6) . . . . ?
C2_6 C1_6 C6_6 C5_6 6.2(8) . . . . ?
Al2_10 C1_6 C6_6 C5_6 -167.3(5) . . . . ?
C2_6 C1_6 C6_6 C16_6 -169.8(6) . . . . ?
Al2_10 C1_6 C6_6 C16_6 16.8(8) . . . . ?
C3_6 C2_6 C7_6 C12_6 99.1(7) . . . . ?
C1_6 C2_6 C7_6 C12_6 -77.7(8) . . . . ?
C3_6 C2_6 C7_6 C8_6 -72.3(8) . . . . ?
C1_6 C2_6 C7_6 C8_6 110.9(7) . . . . ?
C12_6 C7_6 C8_6 C9_6 3.9(9) . . . . ?
C2_6 C7_6 C8_6 C9_6 175.3(6) . . . . ?
C12_6 C7_6 C8_6 C15_6 -175.2(6) . . . . ?
C2_6 C7_6 C8_6 C15_6 -3.8(9) . . . . ?
C7_6 C8_6 C9_6 C10_6 -3.2(11) . . . . ?
C15_6 C8_6 C9_6 C10_6 176.0(7) . . . . ?
C8_6 C9_6 C10_6 C11_6 0.5(12) . . . . ?
C8_6 C9_6 C10_6 C14_6 -178.0(8) . . . . ?
C9_6 C10_6 C11_6 C12_6 1.5(11) . . . . ?
C14_6 C10_6 C11_6 C12_6 180.0(7) . . . . ?
C8_6 C7_6 C12_6 C11_6 -2.0(10) . . . . ?
C2_6 C7_6 C12_6 C11_6 -173.5(6) . . . . ?
C8_6 C7_6 C12_6 C13_6 172.8(6) . . . . ?
C2_6 C7_6 C12_6 C13_6 1.3(9) . . . . ?
C10_6 C11_6 C12_6 C7_6 -0.7(11) . . . . ?
C10_6 C11_6 C12_6 C13_6 -175.6(7) . . . . ?
C5_6 C6_6 C16_6 C21_6 -99.0(7) . . . . ?
C1_6 C6_6 C16_6 C21_6 77.2(8) . . . . ?
C5_6 C6_6 C16_6 C17_6 74.9(8) . . . . ?
C1_6 C6_6 C16_6 C17_6 -108.9(7) . . . . ?
C21_6 C16_6 C17_6 C18_6 -4.0(9) . . . . ?
C6_6 C16_6 C17_6 C18_6 -177.9(6) . . . . ?
C21_6 C16_6 C17_6 C23_6 177.6(6) . . . . ?
C6_6 C16_6 C17_6 C23_6 3.7(9) . . . . ?
C16_6 C17_6 C18_6 C19_6 1.5(10) . . . . ?
C23_6 C17_6 C18_6 C19_6 179.9(7) . . . . ?
C17_6 C18_6 C19_6 C20_6 1.6(10) . . . . ?
C17_6 C18_6 C19_6 C24_6 180.0(7) . . . . ?
C18_6 C19_6 C20_6 C21_6 -2.1(10) . . . . ?
C24_6 C19_6 C20_6 C21_6 179.5(6) . . . . ?
C19_6 C20_6 C21_6 C16_6 -0.4(10) . . . . ?
C19_6 C20_6 C21_6 C22_6 177.8(6) . . . . ?
C17_6 C16_6 C21_6 C20_6 3.5(9) . . . . ?
C6_6 C16_6 C21_6 C20_6 177.5(5) . . . . ?
C17_6 C16_6 C21_6 C22_6 -174.6(6) . . . . ?
C6_6 C16_6 C21_6 C22_6 -0.6(9) . . . . ?
C6_7 C1_7 C2_7 C3_7 -1.1(9) . . . . ?
Al2_11 C1_7 C2_7 C3_7 173.5(5) . . . . ?
C6_7 C1_7 C2_7 C16_7 176.2(6) . . . . ?
Al2_11 C1_7 C2_7 C16_7 -9.2(9) . . . . ?
C1_7 C2_7 C3_7 C4_7 0.1(10) . . . . ?
C16_7 C2_7 C3_7 C4_7 -177.4(6) . . . . ?
C2_7 C3_7 C4_7 C5_7 1.5(11) . . . . ?
C3_7 C4_7 C5_7 C6_7 -2.1(11) . . . . ?
C4_7 C5_7 C6_7 C1_7 1.0(10) . . . . ?
C4_7 C5_7 C6_7 C7_7 -178.8(6) . . . . ?
C2_7 C1_7 C6_7 C5_7 0.6(9) . . . . ?
Al2_11 C1_7 C6_7 C5_7 -174.3(5) . . . . ?
C2_7 C1_7 C6_7 C7_7 -179.7(6) . . . . ?
Al2_11 C1_7 C6_7 C7_7 5.5(8) . . . . ?
C5_7 C6_7 C7_7 C8_7 85.1(7) . . . . ?
C1_7 C6_7 C7_7 C8_7 -94.6(7) . . . . ?
C5_7 C6_7 C7_7 C12_7 -90.2(7) . . . . ?
C1_7 C6_7 C7_7 C12_7 90.1(8) . . . . ?
C12_7 C7_7 C8_7 C9_7 -5.2(8) . . . . ?
C6_7 C7_7 C8_7 C9_7 179.5(5) . . . . ?
C12_7 C7_7 C8_7 C13_7 170.8(6) . . . . ?
C6_7 C7_7 C8_7 C13_7 -4.5(8) . . . . ?
C7_7 C8_7 C9_7 C10_7 1.7(9) . . . . ?
C13_7 C8_7 C9_7 C10_7 -174.4(6) . . . . ?
C8_7 C9_7 C10_7 C11_7 2.0(9) . . . . ?
C8_7 C9_7 C10_7 C14_7 -179.2(6) . . . . ?
C9_7 C10_7 C11_7 C12_7 -2.3(9) . . . . ?
C14_7 C10_7 C11_7 C12_7 178.9(6) . . . . ?
C8_7 C7_7 C12_7 C11_7 5.0(8) . . . . ?
C6_7 C7_7 C12_7 C11_7 -179.8(5) . . . . ?
C8_7 C7_7 C12_7 C15_7 -172.0(6) . . . . ?
C6_7 C7_7 C12_7 C15_7 3.3(9) . . . . ?
C10_7 C11_7 C12_7 C7_7 -1.2(9) . . . . ?
C10_7 C11_7 C12_7 C15_7 175.8(6) . . . . ?
C3_7 C2_7 C16_7 C21_7 83.8(7) . . . . ?
C1_7 C2_7 C16_7 C21_7 -93.6(7) . . . . ?
C3_7 C2_7 C16_7 C17_7 -91.9(7) . . . . ?
C1_7 C2_7 C16_7 C17_7 90.7(7) . . . . ?
C21_7 C16_7 C17_7 C18_7 0.9(8) . . . . ?
C2_7 C16_7 C17_7 C18_7 176.7(5) . . . . ?
C21_7 C16_7 C17_7 C24_7 -178.9(6) . . . . ?
C2_7 C16_7 C17_7 C24_7 -3.1(9) . . . . ?
C16_7 C17_7 C18_7 C19_7 -0.9(9) . . . . ?
C24_7 C17_7 C18_7 C19_7 178.9(6) . . . . ?
C17_7 C18_7 C19_7 C20_7 0.6(9) . . . . ?
C17_7 C18_7 C19_7 C23_7 -179.2(6) . . . . ?
C18_7 C19_7 C20_7 C21_7 -0.3(10) . . . . ?
C23_7 C19_7 C20_7 C21_7 179.5(6) . . . . ?
C19_7 C20_7 C21_7 C16_7 0.3(10) . . . . ?
C19_7 C20_7 C21_7 C22_7 -177.6(6) . . . . ?
C17_7 C16_7 C21_7 C20_7 -0.7(9) . . . . ?
C2_7 C16_7 C21_7 C20_7 -176.4(6) . . . . ?
C17_7 C16_7 C21_7 C22_7 177.2(6) . . . . ?
C2_7 C16_7 C21_7 C22_7 1.5(9) . . . . ?
N5_8 C1_8 N2_8 C3_8 -0.2(7) . . . . ?
Al2_10 C1_8 N2_8 C3_8 -176.9(4) . . . . ?
N5_8 C1_8 N2_8 C9_8 -176.4(5) . . . . ?
Al2_10 C1_8 N2_8 C9_8 6.9(8) . . . . ?
C1_8 N2_8 C3_8 C4_8 -0.4(7) . . . . ?
C9_8 N2_8 C3_8 C4_8 175.9(6) . . . . ?
C1_8 N2_8 C3_8 C8_8 -179.7(6) . . . . ?
C9_8 N2_8 C3_8 C8_8 -3.4(9) . . . . ?
N2_8 C3_8 C4_8 N5_8 0.8(7) . . . . ?
C8_8 C3_8 C4_8 N5_8 -180.0(7) . . . . ?
N2_8 C3_8 C4_8 C7_8 -177.4(7) . . . . ?
C8_8 C3_8 C4_8 C7_8 1.9(12) . . . . ?
N2_8 C1_8 N5_8 C4_8 0.7(7) . . . . ?
Al2_10 C1_8 N5_8 C4_8 177.0(5) . . . . ?
N2_8 C1_8 N5_8 C6_8 177.1(6) . . . . ?
Al2_10 C1_8 N5_8 C6_8 -6.6(10) . . . . ?
C3_8 C4_8 N5_8 C1_8 -0.9(7) . . . . ?
C7_8 C4_8 N5_8 C1_8 177.4(6) . . . . ?
C3_8 C4_8 N5_8 C6_8 -177.5(6) . . . . ?
C7_8 C4_8 N5_8 C6_8 0.9(9) . . . . ?
N5_9 C1_9 N2_9 C3_9 0.1(6) . . . . ?
Al2_11 C1_9 N2_9 C3_9 175.3(4) . . . . ?
N5_9 C1_9 N2_9 C9_9 -179.0(5) . . . . ?
Al2_11 C1_9 N2_9 C9_9 -3.8(9) . . . . ?
C1_9 N2_9 C3_9 C4_9 -0.5(7) . . . . ?
C9_9 N2_9 C3_9 C4_9 178.6(5) . . . . ?
C1_9 N2_9 C3_9 C8_9 177.3(5) . . . . ?
C9_9 N2_9 C3_9 C8_9 -3.5(8) . . . . ?
N2_9 C3_9 C4_9 N5_9 0.7(6) . . . . ?
C8_9 C3_9 C4_9 N5_9 -176.8(6) . . . . ?
N2_9 C3_9 C4_9 C7_9 -178.6(6) . . . . ?
C8_9 C3_9 C4_9 C7_9 3.8(11) . . . . ?
N2_9 C1_9 N5_9 C4_9 0.4(6) . . . . ?
Al2_11 C1_9 N5_9 C4_9 -175.4(4) . . . . ?
N2_9 C1_9 N5_9 C6_9 -178.8(5) . . . . ?
Al2_11 C1_9 N5_9 C6_9 5.4(8) . . . . ?
C3_9 C4_9 N5_9 C1_9 -0.7(7) . . . . ?
C7_9 C4_9 N5_9 C1_9 178.7(5) . . . . ?
C3_9 C4_9 N5_9 C6_9 178.5(5) . . . . ?
C7_9 C4_9 N5_9 C6_9 -2.1(9) . . . . ?

_refine_diff_density_max         2.325
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.184



####################################################################### 
# 
# 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_MaHa094_DeDh_a
_database_code_depnum_ccdc_archive 'CCDC 2107337'
loop_
_audit_author_name
_audit_author_address
'Marcel Harterich'
; Institut fuer Anorganische Chemie    Universitaet Wuerzburg    Am Hubland    
Germany
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2n (K.Radacki 2005-21)'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C69 H82 Al2 N4, 1.5(C6 H6)'
_chemical_formula_sum            'C78 H91 Al2 N4'
_chemical_formula_weight         1138.50

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'
N N 0.0311 0.0180 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.45280(10)
_cell_length_b                   15.23290(10)
_cell_length_c                   28.0296(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.7420(10)
_cell_angle_gamma                90
_cell_volume                     6552.29(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27338
_cell_measurement_theta_min      2.9240
_cell_measurement_theta_max      77.0970


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             2452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.137
_exptl_absorpt_coefficient_mu    0.745
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72338
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020) Empirical 
absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK 
scaling algorithm.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -2 1 0.0905
2 2 -1 0.0592
-2 -2 -1 0.0928
2 1 -2 0.0931
2 2 1 0.0769
-1 0 2 0.1375
-1 -1 -1 0.0991
1 0 -2 0.1126
1 1 1 0.0859
-2 -1 0 0.0870
2 1 1 0.0967
-1 -1 -2 0.1088
0 1 2 0.1144
1 -1 -2 0.1172
-1 0 0 0.0897
1 0 0 0.0976
2 -2 -1 0.0947
1 0 1 0.1117
-1 0 -1 0.1071
-2 2 1 0.0604
1 -1 0 0.0818
-1 1 0 0.0555
1 -1 2 0.1193
-1 1 -2 0.0979
0 -1 -1 0.1124
0 0 1 0.1115
0 0 -1 0.0951
-1 -2 1 0.0897
-1 -2 -1 0.1030

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(6)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (PhotonJet)'
_diffrn_measurement_device_type  'Rigaku OD XtaLAB Synergy-S'

_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
 --------------------------------------------------------------------------
   1  ω     95.00 175.00   0.50    0.52    --  107.11  45.00  90.00  160
   2  ω     95.00 141.00   0.50    0.52    --  107.11 125.00  60.00   92
   3  ω     92.00 171.00   0.50    0.52    --  107.11  68.00   6.00  158
   4  ω    130.00 172.00   0.50    0.52    --  107.11  15.00 -30.00   84
   5  ω     50.00  75.00   0.50    0.13    --   47.45  68.00   6.00   50
   6  ω    -66.00  22.00   0.50    0.13    --  -47.45  68.00   6.00  176
   7  ω    -47.00 -14.00   0.50    0.52    --  -86.25  45.00  90.00   66
   8  ω    -55.00 -24.00   0.50    0.52    --  -86.25  68.00   6.00   62
   9  ω    -49.00 -15.00   0.50    0.52    --  -86.25  45.00-150.00   68
  10  ω    -43.00 -18.00   0.50    0.52    --  -86.25  45.00-180.00   50
  11  ω   -159.00-134.00   0.50    0.52    --  -86.25 -68.00-126.00   50
  12  ω   -120.00 -70.00   0.50    0.13    --  -47.45-125.00-180.00  100
  13  ω   -111.00 -29.00   0.50    0.13    --  -47.45 -68.00-126.00  164
  14  ω   -119.00 -70.00   0.50    0.13    --  -47.45-125.00   0.00   98
  15  ω     35.00  60.00   0.50    0.52    --  107.11 -61.00  90.00   50
  16  ω     44.00  77.00   0.50    0.52    --  107.11 -77.00  90.00   66
  17  ω     45.00  70.00   0.50    0.52    --  107.11 -61.00   0.00   50
  18  ω     36.00  62.00   0.50    0.52    --  107.11 -61.00  30.00   52
  19  ω      7.00  62.00   0.50    0.13    --   47.45 -68.00-126.00  110
  20  ω     36.00  68.00   0.50    0.52    --  107.11 -61.00 -60.00   64
  21  ω     48.00 101.00   0.50    0.52    --  107.11 -77.00 -90.00  106
  22  ω     35.00  82.00   0.50    0.52    --  107.11 -68.00-126.00   94
  23  ω     44.00 102.00   0.50    0.52    --  107.11 -94.00-150.00  116
  24  ω     43.00  69.00   0.50    0.52    --  107.11 -94.00  30.00   52
  25  ω     80.00 108.00   0.50    0.52    --  107.11 -94.00  30.00   56
  26  ω     83.00 108.00   0.50    0.52    --  107.11 -94.00 150.00   50
  27  ω     35.00  60.00   0.50    0.52    --  107.11 -94.00 150.00   50

;

_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'HPAD area detector (HyPix 6000)'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            49192
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.880
_diffrn_reflns_theta_max         77.278
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13342
_reflns_number_gt                11659
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
The displacement parameters of atoms Al1 and Al2 of the residues 1 and 21 (MAIN) 
were constrained to the same value with EADP keyword.

The coordinates of atoms Al1 and Al2 of the residues 1 and 21 (MAIN) to the same 
value.

The atomic displacement parameters of atoms Al1 to C9 of the residues 1 and 21 
(MAIN) were restraint with RIGU keyword in ShelXL input ('enhanced rigid bond' 
restraint for all bonds in the connectivity list. Standard values of 0.004 for 
both parameters s1 and s2 were used).

The displacement parameters of atoms Al1 to C9 of the residues 1 and 21 (MAIN) 
were restrained to the same value with similarity restraint SIMU.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²+3.3679P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13342
_refine_ls_number_parameters     833
_refine_ls_number_restraints     384
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1207
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_1 Al 0.85135(3) 0.41846(3) 0.32826(2) 0.02172(10) Uani 0.5 1 d . U P A 1
Al2_1 Al 0.68501(3) 0.20331(3) 0.34648(2) 0.02188(10) Uani 0.5 1 d . U P A 1
C3_1 C 0.7377(9) 0.4631(12) 0.3283(6) 0.0208(14) Uani 0.5 1 d . U P A 1
H3_1 H 0.7155 0.5154 0.3129 0.025 Uiso 0.5 1 calc R U P A 1
C4_1 C 0.6941(9) 0.4079(11) 0.3536(6) 0.0223(15) Uani 0.5 1 d . U P A 1
C5_1 C 0.7233(8) 0.3176(11) 0.3743(7) 0.0219(13) Uani 0.5 1 d . U P A 1
H5_1 H 0.7138 0.3169 0.4090 0.026 Uiso 0.5 1 calc R U P A 1
C6_1 C 0.8239(9) 0.3140(12) 0.3718(7) 0.0207(14) Uani 0.5 1 d . U P A 1
H6_1 H 0.8524 0.3280 0.4048 0.025 Uiso 0.5 1 calc R U P A 1
C7_1 C 0.8548(10) 0.2277(11) 0.3600(7) 0.0239(14) Uani 0.5 1 d . U P A 1
H7_1 H 0.9161 0.2206 0.3612 0.029 Uiso 0.5 1 calc R U P A 1
C8_1 C 0.8096(9) 0.1625(9) 0.3486(7) 0.0243(15) Uani 0.5 1 d . U P A 1
H8_1 H 0.8293 0.1051 0.3421 0.029 Uiso 0.5 1 calc R U P A 1
C9_1 C 0.59924(18) 0.43178(19) 0.37081(11) 0.0219(6) Uani 0.5 1 d . U P A 1
H9A_1 H 0.5603 0.3811 0.3653 0.033 Uiso 0.5 1 calc R U P A 1
H9B_1 H 0.5739 0.4821 0.3523 0.033 Uiso 0.5 1 calc R U P A 1
H9C_1 H 0.6067 0.4465 0.4051 0.033 Uiso 0.5 1 calc R U P A 1
Al1_21 Al 0.68501(3) 0.20331(3) 0.34648(2) 0.02188(10) Uani 0.5 1 d . U P A 2
Al2_21 Al 0.85135(3) 0.41846(3) 0.32826(2) 0.02172(10) Uani 0.5 1 d . U P A 2
C3_21 C 0.7992(9) 0.1548(9) 0.3475(6) 0.0192(13) Uani 0.5 1 d . U P A 2
H3_21 H 0.8117 0.0959 0.3395 0.023 Uiso 0.5 1 calc R U P A 2
C4_21 C 0.8640(9) 0.2214(10) 0.3622(6) 0.0220(13) Uani 0.5 1 d . U P A 2
C5_21 C 0.8346(9) 0.3159(13) 0.3697(7) 0.0222(13) Uani 0.5 1 d . U P A 2
H5_21 H 0.8643 0.3326 0.4020 0.027 Uiso 0.5 1 calc R U P A 2
C6_21 C 0.7343(9) 0.3225(11) 0.3748(7) 0.0210(13) Uani 0.5 1 d . U P A 2
H6_21 H 0.7298 0.3194 0.4101 0.025 Uiso 0.5 1 calc R U P A 2
C7_21 C 0.6845(9) 0.4017(10) 0.3575(6) 0.0210(14) Uani 0.5 1 d . U P A 2
H7_21 H 0.6264 0.4114 0.3641 0.025 Uiso 0.5 1 calc R U P A 2
C8_21 C 0.7263(8) 0.4590(12) 0.3317(6) 0.0207(16) Uani 0.5 1 d . U P A 2
H8_21 H 0.7013 0.5109 0.3173 0.025 Uiso 0.5 1 calc R U P A 2
C9_21 C 0.9583(2) 0.2033(3) 0.37328(14) 0.0394(8) Uani 0.5 1 d . U P A 2
H9A_21 H 0.9757 0.2111 0.4078 0.059 Uiso 0.5 1 calc R U P A 2
H9B_21 H 0.9914 0.2440 0.3553 0.059 Uiso 0.5 1 calc R U P A 2
H9C_21 H 0.9704 0.1429 0.3641 0.059 Uiso 0.5 1 calc R U P A 2
C1_2 C 0.95760(9) 0.49940(9) 0.34633(5) 0.0221(3) Uani 1 1 d . . . . .
C2_2 C 0.97502(9) 0.57089(9) 0.31608(6) 0.0238(3) Uani 1 1 d . . . . .
C3_2 C 1.05138(10) 0.62056(10) 0.32401(6) 0.0273(3) Uani 1 1 d . . . . .
H3_2 H 1.0611 0.6668 0.3026 0.033 Uiso 1 1 calc R U . . .
C4_2 C 1.11307(10) 0.60304(10) 0.36286(6) 0.0279(3) Uani 1 1 d . . . . .
H4_2 H 1.1654 0.6362 0.3679 0.034 Uiso 1 1 calc R U . . .
C5_2 C 1.09701(9) 0.53648(10) 0.39406(6) 0.0262(3) Uani 1 1 d . . . . .
H5_2 H 1.1383 0.5249 0.4212 0.031 Uiso 1 1 calc R U . . .
C6_2 C 1.02105(9) 0.48566(9) 0.38659(5) 0.0225(3) Uani 1 1 d . . . . .
C1_3 C 0.91042(9) 0.59910(9) 0.27465(6) 0.0244(3) Uani 1 1 d . . . . .
C2_3 C 0.83270(10) 0.64187(10) 0.28344(6) 0.0270(3) Uani 1 1 d . . . . .
C3_3 C 0.77294(10) 0.66608(11) 0.24451(6) 0.0298(3) Uani 1 1 d . . . . .
H3_3 H 0.7206 0.6945 0.2505 0.036 Uiso 1 1 calc R U . . .
C4_3 C 0.78709(10) 0.65010(10) 0.19715(6) 0.0283(3) Uani 1 1 d . . . . .
C5_3 C 0.86663(10) 0.61310(10) 0.18925(6) 0.0273(3) Uani 1 1 d . . . . .
H5_3 H 0.8787 0.6039 0.1572 0.033 Uiso 1 1 calc R U . . .
C6_3 C 0.92907(10) 0.58921(9) 0.22701(6) 0.0252(3) Uani 1 1 d . . . . .
C7_3 C 0.81458(10) 0.66423(11) 0.33380(6) 0.0306(3) Uani 1 1 d . . . . .
H7A_3 H 0.7719 0.7120 0.3326 0.046 Uiso 1 1 calc R U . . .
H7B_3 H 0.8688 0.6827 0.3528 0.046 Uiso 1 1 calc R U . . .
H7C_3 H 0.7913 0.6124 0.3487 0.046 Uiso 1 1 calc R U . . .
C8_3 C 0.71842(11) 0.67071(12) 0.15578(6) 0.0349(4) Uani 1 1 d . . . . .
H8A_3 H 0.7412 0.6576 0.1254 0.052 Uiso 1 1 calc R U . . .
H8B_3 H 0.7030 0.7330 0.1567 0.052 Uiso 1 1 calc R U . . .
H8C_3 H 0.6665 0.6349 0.1584 0.052 Uiso 1 1 calc R U . . .
C9_3 C 1.01685(10) 0.55684(11) 0.21558(6) 0.0314(3) Uani 1 1 d . . . . .
H9A_3 H 1.0109 0.5320 0.1831 0.047 Uiso 1 1 calc R U . . .
H9B_3 H 1.0385 0.5116 0.2388 0.047 Uiso 1 1 calc R U . . .
H9C_3 H 1.0581 0.6060 0.2174 0.047 Uiso 1 1 calc R U . . .
C1_4 C 1.01030(9) 0.41993(10) 0.42533(5) 0.0244(3) Uani 1 1 d . . . . .
C2_4 C 1.06733(12) 0.34817(12) 0.43333(7) 0.0366(4) Uani 1 1 d . . . . .
C3_4 C 1.05683(14) 0.28972(13) 0.47054(7) 0.0463(5) Uani 1 1 d . . . . .
H3_4 H 1.0948 0.2407 0.4753 0.056 Uiso 1 1 calc R U . . .
C4_4 C 0.99286(13) 0.30084(12) 0.50070(6) 0.0368(4) Uani 1 1 d . . . . .
C5_4 C 0.93811(10) 0.37265(11) 0.49291(6) 0.0285(3) Uani 1 1 d . . . . .
H5_4 H 0.8941 0.3815 0.5134 0.034 Uiso 1 1 calc R U . . .
C6_4 C 0.94559(9) 0.43227(10) 0.45601(5) 0.0238(3) Uani 1 1 d . . . . .
C7_4 C 1.13987(14) 0.33071(15) 0.40269(8) 0.0530(6) Uani 1 1 d . . . . .
H7A_4 H 1.1417 0.2679 0.3953 0.080 Uiso 1 1 calc R U . . .
H7B_4 H 1.1957 0.3487 0.4202 0.080 Uiso 1 1 calc R U . . .
H7C_4 H 1.1292 0.3642 0.3727 0.080 Uiso 1 1 calc R U . . .
C8_4 C 0.98415(16) 0.23802(14) 0.54152(7) 0.0505(5) Uani 1 1 d . . . . .
H8A_4 H 0.9483 0.1878 0.5296 0.076 Uiso 1 1 calc R U . . .
H8B_4 H 0.9564 0.2681 0.5666 0.076 Uiso 1 1 calc R U . . .
H8C_4 H 1.0421 0.2174 0.5548 0.076 Uiso 1 1 calc R U . . .
C9_4 C 0.88223(10) 0.50788(11) 0.44955(6) 0.0287(3) Uani 1 1 d . . . . .
H9A_4 H 0.9114 0.5593 0.4377 0.043 Uiso 1 1 calc R U . . .
H9B_4 H 0.8617 0.5219 0.4804 0.043 Uiso 1 1 calc R U . . .
H9C_4 H 0.8325 0.4915 0.4263 0.043 Uiso 1 1 calc R U . . .
C1_5 C 0.59574(9) 0.12709(10) 0.37652(6) 0.0243(3) Uani 1 1 d . . . . .
C2_5 C 0.56819(10) 0.04664(10) 0.35403(6) 0.0266(3) Uani 1 1 d . . . . .
C3_5 C 0.50709(11) -0.00791(11) 0.37217(7) 0.0348(4) Uani 1 1 d . . . . .
H3_5 H 0.4889 -0.0603 0.3556 0.042 Uiso 1 1 calc R U . . .
C4_5 C 0.47286(12) 0.01368(12) 0.41406(7) 0.0406(4) Uani 1 1 d . . . . .
H4_5 H 0.4313 -0.0235 0.4263 0.049 Uiso 1 1 calc R U . . .
C5_5 C 0.50002(12) 0.09026(12) 0.43787(7) 0.0363(4) Uani 1 1 d . . . . .
H5_5 H 0.4775 0.1050 0.4669 0.044 Uiso 1 1 calc R U . . .
C6_5 C 0.56015(10) 0.14629(10) 0.41976(6) 0.0275(3) Uani 1 1 d . . . . .
C1_6 C 0.60789(10) 0.01420(10) 0.31077(6) 0.0257(3) Uani 1 1 d . . . . .
C2_6 C 0.69026(10) -0.02710(10) 0.31751(6) 0.0279(3) Uani 1 1 d . . . . .
C3_6 C 0.72792(10) -0.05601(11) 0.27756(6) 0.0303(3) Uani 1 1 d . . . . .
H3_6 H 0.7835 -0.0833 0.2823 0.036 Uiso 1 1 calc R U . . .
C4_6 C 0.68684(11) -0.04621(10) 0.23098(6) 0.0309(3) Uani 1 1 d . . . . .
C5_6 C 0.60396(10) -0.00916(10) 0.22515(6) 0.0294(3) Uani 1 1 d . . . . .
H5_6 H 0.5743 -0.0030 0.1937 0.035 Uiso 1 1 calc R U . . .
C6_6 C 0.56314(10) 0.01927(10) 0.26443(6) 0.0275(3) Uani 1 1 d . . . . .
C7_6 C 0.73447(11) -0.04519(12) 0.36727(6) 0.0341(4) Uani 1 1 d . . . . .
H7A_6 H 0.7925 -0.0697 0.3652 0.051 Uiso 1 1 calc R U . . .
H7B_6 H 0.6997 -0.0873 0.3834 0.051 Uiso 1 1 calc R U . . .
H7C_6 H 0.7399 0.0096 0.3857 0.051 Uiso 1 1 calc R U . . .
C8_6 C 0.73071(13) -0.07528(13) 0.18843(7) 0.0402(4) Uani 1 1 d . . . . .
H8A_6 H 0.6874 -0.0791 0.1600 0.060 Uiso 1 1 calc R U . . .
H8B_6 H 0.7575 -0.1330 0.1950 0.060 Uiso 1 1 calc R U . . .
H8C_6 H 0.7758 -0.0327 0.1825 0.060 Uiso 1 1 calc R U . . .
C9_6 C 0.46986(11) 0.05028(11) 0.25551(7) 0.0344(4) Uani 1 1 d . . . . .
H9A_6 H 0.4607 0.0813 0.2247 0.052 Uiso 1 1 calc R U . . .
H9B_6 H 0.4577 0.0901 0.2814 0.052 Uiso 1 1 calc R U . . .
H9C_6 H 0.4306 -0.0004 0.2547 0.052 Uiso 1 1 calc R U . . .
C1_7 C 0.58699(10) 0.22531(10) 0.45014(6) 0.0272(3) Uani 1 1 d . . . . .
C2_7 C 0.53242(11) 0.29803(12) 0.45125(7) 0.0383(4) Uani 1 1 d . . . . .
C3_7 C 0.55911(13) 0.36927(13) 0.48074(8) 0.0473(5) Uani 1 1 d . . . . .
H3_7 H 0.5221 0.4191 0.4806 0.057 Uiso 1 1 calc R U . . .
C4_7 C 0.63746(11) 0.36981(12) 0.51014(7) 0.0356(4) Uani 1 1 d . . . . .
C5_7 C 0.68952(10) 0.29590(12) 0.51017(6) 0.0310(3) Uani 1 1 d . . . . .
H5_7 H 0.7427 0.2941 0.5309 0.037 Uiso 1 1 calc R U . . .
C6_7 C 0.66634(10) 0.22399(11) 0.48071(6) 0.0287(3) Uani 1 1 d . . . . .
C7_7 C 0.44346(13) 0.30169(15) 0.42229(9) 0.0551(6) Uani 1 1 d . . . . .
H7A_7 H 0.4403 0.2578 0.3966 0.083 Uiso 1 1 calc R U . . .
H7B_7 H 0.4340 0.3603 0.4082 0.083 Uiso 1 1 calc R U . . .
H7C_7 H 0.3985 0.2894 0.4433 0.083 Uiso 1 1 calc R U . . .
C8_7 C 0.66522(14) 0.44927(13) 0.54065(8) 0.0473(5) Uani 1 1 d . . . . .
H8A_7 H 0.6922 0.4925 0.5211 0.071 Uiso 1 1 calc R U . . .
H8B_7 H 0.7073 0.4313 0.5678 0.071 Uiso 1 1 calc R U . . .
H8C_7 H 0.6141 0.4754 0.5528 0.071 Uiso 1 1 calc R U . . .
C9_7 C 0.72763(13) 0.14701(13) 0.48085(7) 0.0429(4) Uani 1 1 d . . . . .
H9A_7 H 0.7578 0.1490 0.4520 0.064 Uiso 1 1 calc R U . . .
H9B_7 H 0.6945 0.0922 0.4812 0.064 Uiso 1 1 calc R U . . .
H9C_7 H 0.7705 0.1498 0.5095 0.064 Uiso 1 1 calc R U . . .
N1_8 N 0.81771(8) 0.39780(8) 0.21667(5) 0.0244(3) Uani 1 1 d . . . . .
C2_8 C 0.87102(9) 0.38509(9) 0.25802(5) 0.0234(3) Uani 1 1 d . . . . .
N3_8 N 0.94708(8) 0.35850(8) 0.24298(5) 0.0261(3) Uani 1 1 d . . . . .
C4_8 C 0.94263(11) 0.35783(10) 0.19321(6) 0.0284(3) Uani 1 1 d . . . . .
C5_8 C 0.86034(10) 0.38248(10) 0.17649(6) 0.0276(3) Uani 1 1 d . . . . .
C6_8 C 0.72686(10) 0.42631(11) 0.21393(6) 0.0294(3) Uani 1 1 d . . . . .
H6A_8 H 0.7214 0.4857 0.2005 0.044 Uiso 1 1 calc R U . . .
H6B_8 H 0.7084 0.4264 0.2462 0.044 Uiso 1 1 calc R U . . .
H6C_8 H 0.6899 0.3860 0.1933 0.044 Uiso 1 1 calc R U . . .
C7_8 C 1.02457(11) 0.33398(12) 0.27517(7) 0.0352(4) Uani 1 1 d . . . . .
H7A_8 H 1.0432 0.2749 0.2670 0.053 Uiso 1 1 calc R U . . .
H7B_8 H 1.0110 0.3347 0.3084 0.053 Uiso 1 1 calc R U . . .
H7C_8 H 1.0715 0.3759 0.2716 0.053 Uiso 1 1 calc R U . . .
C8_8 C 1.01917(12) 0.33773(12) 0.16739(7) 0.0372(4) Uani 1 1 d . . . . .
H8A_8 H 1.0030 0.3451 0.1328 0.056 Uiso 1 1 calc R U . . .
H8B_8 H 1.0379 0.2771 0.1741 0.056 Uiso 1 1 calc R U . . .
H8C_8 H 1.0670 0.3778 0.1783 0.056 Uiso 1 1 calc R U . . .
C9_8 C 0.81846(12) 0.39578(12) 0.12616(6) 0.0368(4) Uani 1 1 d . . . . .
H9A_8 H 0.8620 0.3876 0.1038 0.055 Uiso 1 1 calc R U . . .
H9B_8 H 0.7947 0.4554 0.1228 0.055 Uiso 1 1 calc R U . . .
H9C_8 H 0.7713 0.3531 0.1190 0.055 Uiso 1 1 calc R U . . .
N1_9 N 0.54749(8) 0.24925(8) 0.26090(5) 0.0257(3) Uani 1 1 d . . . . .
C2_9 C 0.62992(10) 0.22213(9) 0.27568(5) 0.0237(3) Uani 1 1 d . . . . .
N3_9 N 0.66410(8) 0.20693(8) 0.23417(5) 0.0246(3) Uani 1 1 d . . . . .
C4_9 C 0.60369(10) 0.22239(10) 0.19427(6) 0.0268(3) Uani 1 1 d . . . . .
C5_9 C 0.52975(10) 0.24961(10) 0.21121(6) 0.0274(3) Uani 1 1 d . . . . .
C6_9 C 0.48513(12) 0.27503(12) 0.29341(6) 0.0376(4) Uani 1 1 d . . . . .
H6A_9 H 0.4784 0.3390 0.2927 0.056 Uiso 1 1 calc R U . . .
H6B_9 H 0.5063 0.2561 0.3261 0.056 Uiso 1 1 calc R U . . .
H6C_9 H 0.4287 0.2473 0.2833 0.056 Uiso 1 1 calc R U . . .
C7_9 C 0.75308(10) 0.17697(11) 0.23068(6) 0.0286(3) Uani 1 1 d . . . . .
H7A_9 H 0.7514 0.1199 0.2145 0.043 Uiso 1 1 calc R U . . .
H7B_9 H 0.7845 0.1712 0.2630 0.043 Uiso 1 1 calc R U . . .
H7C_9 H 0.7830 0.2197 0.2122 0.043 Uiso 1 1 calc R U . . .
C8_9 C 0.62344(12) 0.20664(13) 0.14424(6) 0.0373(4) Uani 1 1 d . . . . .
H8A_9 H 0.5729 0.2231 0.1216 0.056 Uiso 1 1 calc R U . . .
H8B_9 H 0.6366 0.1443 0.1402 0.056 Uiso 1 1 calc R U . . .
H8C_9 H 0.6738 0.2421 0.1380 0.056 Uiso 1 1 calc R U . . .
C9_9 C 0.44201(11) 0.27244(12) 0.18608(6) 0.0349(4) Uani 1 1 d . . . . .
H9A_9 H 0.4454 0.2776 0.1515 0.052 Uiso 1 1 calc R U . . .
H9B_9 H 0.4227 0.3285 0.1984 0.052 Uiso 1 1 calc R U . . .
H9C_9 H 0.4003 0.2263 0.1919 0.052 Uiso 1 1 calc R U . . .
C1_10 C 0.4032(3) 0.3185(3) 0.56155(17) 0.0383(12) Uiso 0.5 1 d . . P B 1
H1_10 H 0.4501 0.3575 0.5710 0.046 Uiso 0.5 1 calc R U P B 1
C2_10 C 0.3147(4) 0.3473(4) 0.56060(18) 0.0395(13) Uiso 0.5 1 d . . P B 1
H2_10 H 0.3018 0.4053 0.5701 0.047 Uiso 0.5 1 calc R U P B 1
C3_10 C 0.2492(3) 0.2899(3) 0.54586(19) 0.0412(13) Uiso 0.5 1 d . . P B 1
H3_10 H 0.1904 0.3091 0.5441 0.049 Uiso 0.5 1 calc R U P B 1
C4_10 C 0.2663(3) 0.2058(3) 0.53365(19) 0.0408(13) Uiso 0.5 1 d . . P B 1
H4_10 H 0.2194 0.1670 0.5240 0.049 Uiso 0.5 1 calc R U P B 1
C5_10 C 0.3501(3) 0.1766(3) 0.53508(15) 0.0330(11) Uiso 0.5 1 d . . P B 1
H5_10 H 0.3608 0.1174 0.5268 0.040 Uiso 0.5 1 calc R U P B 1
C6_10 C 0.4193(3) 0.2318(3) 0.54832(14) 0.0330(10) Uiso 0.5 1 d . . P B 1
H6_10 H 0.4775 0.2114 0.5485 0.040 Uiso 0.5 1 calc R U P B 1
C1_20 C 0.4141(3) 0.3411(4) 0.55759(18) 0.0425(13) Uiso 0.5 1 d . . P C 2
H1_20 H 0.4595 0.3834 0.5622 0.051 Uiso 0.5 1 calc R U P C 2
C2_20 C 0.3319(3) 0.3649(4) 0.56271(17) 0.0386(13) Uiso 0.5 1 d . . P C 2
H2_20 H 0.3203 0.4238 0.5712 0.046 Uiso 0.5 1 calc R U P C 2
C3_20 C 0.2631(3) 0.3048(3) 0.55581(17) 0.0368(12) Uiso 0.5 1 d . . P C 2
H3_20 H 0.2053 0.3224 0.5595 0.044 Uiso 0.5 1 calc R U P C 2
C4_20 C 0.2813(3) 0.2183(3) 0.54337(19) 0.0403(13) Uiso 0.5 1 d . . P C 2
H4_20 H 0.2358 0.1762 0.5381 0.048 Uiso 0.5 1 calc R U P C 2
C5_20 C 0.3692(3) 0.1942(3) 0.53873(16) 0.0360(12) Uiso 0.5 1 d . . P C 2
H5_20 H 0.3832 0.1356 0.5309 0.043 Uiso 0.5 1 calc R U P C 2
C6_20 C 0.4333(3) 0.2569(3) 0.54579(15) 0.0366(11) Uiso 0.5 1 d . . P C 2
H6_20 H 0.4918 0.2414 0.5424 0.044 Uiso 0.5 1 calc R U P C 2
C1_11 C 0.9414(3) 0.0310(3) 0.4668(2) 0.0428(12) Uiso 0.5 1 d . . P D 1
H1_11 H 0.8985 0.0556 0.4435 0.051 Uiso 0.5 1 calc R U P D 1
C2_11 C 0.9105(3) -0.0075(3) 0.50607(19) 0.0393(10) Uiso 0.5 1 d . . P D 1
H2_11 H 0.8495 -0.0126 0.5073 0.047 Uiso 0.5 1 calc R U P D 1
C3_11 C 0.9684(4) -0.0386(4) 0.5435(2) 0.0514(15) Uiso 0.5 1 d . . P D 1
H3_11 H 0.9516 -0.0621 0.5725 0.062 Uiso 0.5 1 calc R U P D 1
C1_211 C 0.9551(4) 0.0348(4) 0.4541(2) 0.0512(15) Uiso 0.5 1 d . . P E 2
H1_211 H 0.9290 0.0560 0.4239 0.061 Uiso 0.5 1 calc R U P E 2
C2_211 C 0.9108(3) -0.0045(3) 0.4883(2) 0.0402(10) Uiso 0.5 1 d . . P E 2
H2_211 H 0.8490 -0.0079 0.4835 0.048 Uiso 0.5 1 calc R U P E 2
C3_211 C 0.9560(4) -0.0390(4) 0.5296(2) 0.0503(15) Uiso 0.5 1 d . . P E 2
H3_211 H 0.9215 -0.0702 0.5499 0.060 Uiso 0.5 1 calc R U P E 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_1 C3_1 1.883(14) . ?
Al1_1 C1_2 2.0681(15) . ?
Al1_1 C6_1 2.079(18) . ?
Al1_1 C2_8 2.0899(16) . ?
Al2_1 C5_1 1.970(17) . ?
Al2_1 C8_1 2.017(14) . ?
Al2_1 C1_5 2.0575(15) . ?
Al2_1 C2_9 2.0851(16) . ?
C3_1 C4_1 1.333(14) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.54(3) . ?
C4_1 C9_1 1.636(14) . ?
C5_1 C6_1 1.564(14) . ?
C5_1 H5_1 1.0000 . ?
C6_1 C7_1 1.45(2) . ?
C6_1 H6_1 1.0000 . ?
C7_1 C8_1 1.24(2) . ?
C7_1 H7_1 0.9500 . ?
C8_1 H8_1 0.9500 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
Al1_21 C3_21 1.910(15) . ?
Al1_21 C1_5 2.0575(15) . ?
Al1_21 C2_9 2.0851(16) . ?
Al1_21 C6_21 2.089(15) . ?
Al2_21 C5_21 1.982(19) . ?
Al2_21 C8_21 2.042(13) . ?
Al2_21 C1_2 2.0681(15) . ?
Al2_21 C2_8 2.0899(16) . ?
C3_21 C4_21 1.45(2) . ?
C3_21 H3_21 0.9500 . ?
C4_21 C9_21 1.480(14) . ?
C4_21 C5_21 1.53(2) . ?
C5_21 C6_21 1.576(15) . ?
C5_21 H5_21 1.0000 . ?
C6_21 C7_21 1.48(3) . ?
C6_21 H6_21 1.0000 . ?
C7_21 C8_21 1.345(14) . ?
C7_21 H7_21 0.9500 . ?
C8_21 H8_21 0.9500 . ?
C9_21 H9A_21 0.9800 . ?
C9_21 H9B_21 0.9800 . ?
C9_21 H9C_21 0.9800 . ?
C1_2 C6_2 1.421(2) . ?
C1_2 C2_2 1.425(2) . ?
C2_2 C3_2 1.397(2) . ?
C2_2 C1_3 1.503(2) . ?
C3_2 C4_2 1.386(2) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.380(2) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.401(2) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C1_4 1.500(2) . ?
C1_3 C6_3 1.407(2) . ?
C1_3 C2_3 1.413(2) . ?
C2_3 C3_3 1.394(2) . ?
C2_3 C7_3 1.510(2) . ?
C3_3 C4_3 1.392(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.393(2) . ?
C4_3 C8_3 1.510(2) . ?
C5_3 C6_3 1.394(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C9_3 1.512(2) . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C1_4 C2_4 1.406(2) . ?
C1_4 C6_4 1.406(2) . ?
C2_4 C3_4 1.395(3) . ?
C2_4 C7_4 1.514(3) . ?
C3_4 C4_4 1.384(3) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.384(2) . ?
C4_4 C8_4 1.510(2) . ?
C5_4 C6_4 1.391(2) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C9_4 1.509(2) . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C1_5 C6_5 1.419(2) . ?
C1_5 C2_5 1.420(2) . ?
C2_5 C3_5 1.398(2) . ?
C2_5 C1_6 1.505(2) . ?
C3_5 C4_5 1.383(3) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.384(3) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.400(2) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C1_7 1.504(2) . ?
C1_6 C6_6 1.400(2) . ?
C1_6 C2_6 1.413(2) . ?
C2_6 C3_6 1.392(2) . ?
C2_6 C7_6 1.505(2) . ?
C3_6 C4_6 1.391(2) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.391(2) . ?
C4_6 C8_6 1.506(2) . ?
C5_6 C6_6 1.400(2) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C9_6 1.510(2) . ?
C7_6 H7A_6 0.9800 . ?
C7_6 H7B_6 0.9800 . ?
C7_6 H7C_6 0.9800 . ?
C8_6 H8A_6 0.9800 . ?
C8_6 H8B_6 0.9800 . ?
C8_6 H8C_6 0.9800 . ?
C9_6 H9A_6 0.9800 . ?
C9_6 H9B_6 0.9800 . ?
C9_6 H9C_6 0.9800 . ?
C1_7 C2_7 1.395(2) . ?
C1_7 C6_7 1.411(2) . ?
C2_7 C3_7 1.397(2) . ?
C2_7 C7_7 1.513(2) . ?
C3_7 C4_7 1.382(2) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.384(2) . ?
C4_7 C8_7 1.515(2) . ?
C5_7 C6_7 1.393(2) . ?
C5_7 H5_7 0.9500 . ?
C6_7 C9_7 1.507(2) . ?
C7_7 H7A_7 0.9800 . ?
C7_7 H7B_7 0.9800 . ?
C7_7 H7C_7 0.9800 . ?
C8_7 H8A_7 0.9800 . ?
C8_7 H8B_7 0.9800 . ?
C8_7 H8C_7 0.9800 . ?
C9_7 H9A_7 0.9800 . ?
C9_7 H9B_7 0.9800 . ?
C9_7 H9C_7 0.9800 . ?
N1_8 C2_8 1.3547(19) . ?
N1_8 C5_8 1.390(2) . ?
N1_8 C6_8 1.4629(19) . ?
C2_8 N3_8 1.356(2) . ?
N3_8 C4_8 1.389(2) . ?
N3_8 C7_8 1.461(2) . ?
C4_8 C5_8 1.356(2) . ?
C4_8 C8_8 1.489(2) . ?
C5_8 C9_8 1.495(2) . ?
C6_8 H6A_8 0.9800 . ?
C6_8 H6B_8 0.9800 . ?
C6_8 H6C_8 0.9800 . ?
C7_8 H7A_8 0.9800 . ?
C7_8 H7B_8 0.9800 . ?
C7_8 H7C_8 0.9800 . ?
C8_8 H8A_8 0.9800 . ?
C8_8 H8B_8 0.9800 . ?
C8_8 H8C_8 0.9800 . ?
C9_8 H9A_8 0.9800 . ?
C9_8 H9B_8 0.9800 . ?
C9_8 H9C_8 0.9800 . ?
N1_9 C2_9 1.3568(19) . ?
N1_9 C5_9 1.388(2) . ?
N1_9 C6_9 1.456(2) . ?
C2_9 N3_9 1.353(2) . ?
N3_9 C4_9 1.390(2) . ?
N3_9 C7_9 1.4628(19) . ?
C4_9 C5_9 1.353(2) . ?
C4_9 C8_9 1.489(2) . ?
C5_9 C9_9 1.494(2) . ?
C6_9 H6A_9 0.9800 . ?
C6_9 H6B_9 0.9800 . ?
C6_9 H6C_9 0.9800 . ?
C7_9 H7A_9 0.9800 . ?
C7_9 H7B_9 0.9800 . ?
C7_9 H7C_9 0.9800 . ?
C8_9 H8A_9 0.9800 . ?
C8_9 H8B_9 0.9800 . ?
C8_9 H8C_9 0.9800 . ?
C9_9 H9A_9 0.9800 . ?
C9_9 H9B_9 0.9800 . ?
C9_9 H9C_9 0.9800 . ?
C1_10 C6_10 1.402(7) . ?
C1_10 C2_10 1.434(7) . ?
C1_10 H1_10 0.9500 . ?
C2_10 C3_10 1.364(8) . ?
C2_10 H2_10 0.9500 . ?
C3_10 C4_10 1.360(7) . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.366(7) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.378(6) . ?
C5_10 H5_10 0.9500 . ?
C6_10 H6_10 0.9500 . ?
C1_20 C2_20 1.346(7) . ?
C1_20 C6_20 1.366(7) . ?
C1_20 H1_20 0.9500 . ?
C2_20 C3_20 1.398(7) . ?
C2_20 H2_20 0.9500 . ?
C3_20 C4_20 1.401(7) . ?
C3_20 H3_20 0.9500 . ?
C4_20 C5_20 1.428(7) . ?
C4_20 H4_20 0.9500 . ?
C5_20 C6_20 1.372(7) . ?
C5_20 H5_20 0.9500 . ?
C6_20 H6_20 0.9500 . ?
C1_11 C2_11 1.381(7) . ?
C1_11 C3_11 1.462(8) 3_756 ?
C1_11 H1_11 0.9500 . ?
C2_11 C3_11 1.381(7) . ?
C2_11 H2_11 0.9500 . ?
C3_11 C1_11 1.462(8) 3_756 ?
C3_11 H3_11 0.9500 . ?
C1_211 C2_211 1.378(7) . ?
C1_211 C3_211 1.397(8) 3_756 ?
C1_211 H1_211 0.9500 . ?
C2_211 C3_211 1.386(8) . ?
C2_211 H2_211 0.9500 . ?
C3_211 C1_211 1.397(8) 3_756 ?
C3_211 H3_211 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
C3_1 Al1_1 C1_2 119.9(5) . . ?
C3_1 Al1_1 C6_1 91.2(6) . . ?
C1_2 Al1_1 C6_1 121.6(5) . . ?
C3_1 Al1_1 C2_8 109.1(6) . . ?
C1_2 Al1_1 C2_8 100.17(6) . . ?
C6_1 Al1_1 C2_8 115.4(5) . . ?
C5_1 Al2_1 C8_1 91.1(6) . . ?
C5_1 Al2_1 C1_5 121.4(5) . . ?
C8_1 Al2_1 C1_5 119.8(5) . . ?
C5_1 Al2_1 C2_9 109.0(6) . . ?
C8_1 Al2_1 C2_9 110.6(5) . . ?
C1_5 Al2_1 C2_9 104.40(6) . . ?
C4_1 C3_1 Al1_1 107.6(10) . . ?
C4_1 C3_1 H3_1 126.2 . . ?
Al1_1 C3_1 H3_1 126.2 . . ?
C3_1 C4_1 C5_1 128.2(13) . . ?
C3_1 C4_1 C9_1 123.0(11) . . ?
C5_1 C4_1 C9_1 108.7(11) . . ?
C4_1 C5_1 C6_1 105.2(12) . . ?
C4_1 C5_1 Al2_1 125.3(12) . . ?
C6_1 C5_1 Al2_1 101.8(11) . . ?
C4_1 C5_1 H5_1 107.8 . . ?
C6_1 C5_1 H5_1 107.8 . . ?
Al2_1 C5_1 H5_1 107.8 . . ?
C7_1 C6_1 C5_1 113.5(13) . . ?
C7_1 C6_1 Al1_1 117.7(12) . . ?
C5_1 C6_1 Al1_1 105.9(10) . . ?
C7_1 C6_1 H6_1 106.4 . . ?
C5_1 C6_1 H6_1 106.4 . . ?
Al1_1 C6_1 H6_1 106.4 . . ?
C8_1 C7_1 C6_1 126.6(14) . . ?
C8_1 C7_1 H7_1 116.7 . . ?
C6_1 C7_1 H7_1 116.7 . . ?
C7_1 C8_1 Al2_1 105.6(12) . . ?
C7_1 C8_1 H8_1 127.2 . . ?
Al2_1 C8_1 H8_1 127.2 . . ?
C4_1 C9_1 H9A_1 109.5 . . ?
C4_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C4_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C3_21 Al1_21 C1_5 116.0(4) . . ?
C3_21 Al1_21 C2_9 109.9(5) . . ?
C1_5 Al1_21 C2_9 104.40(6) . . ?
C3_21 Al1_21 C6_21 92.0(5) . . ?
C1_5 Al1_21 C6_21 124.5(5) . . ?
C2_9 Al1_21 C6_21 109.4(5) . . ?
C5_21 Al2_21 C8_21 91.2(6) . . ?
C5_21 Al2_21 C1_2 118.8(5) . . ?
C8_21 Al2_21 C1_2 122.4(5) . . ?
C5_21 Al2_21 C2_8 113.8(6) . . ?
C8_21 Al2_21 C2_8 111.2(5) . . ?
C1_2 Al2_21 C2_8 100.17(6) . . ?
C4_21 C3_21 Al1_21 109.8(10) . . ?
C4_21 C3_21 H3_21 125.1 . . ?
Al1_21 C3_21 H3_21 125.1 . . ?
C3_21 C4_21 C9_21 124.0(11) . . ?
C3_21 C4_21 C5_21 119.3(12) . . ?
C9_21 C4_21 C5_21 116.6(11) . . ?
C4_21 C5_21 C6_21 112.6(12) . . ?
C4_21 C5_21 Al2_21 126.8(12) . . ?
C6_21 C5_21 Al2_21 101.6(10) . . ?
C4_21 C5_21 H5_21 104.6 . . ?
C6_21 C5_21 H5_21 104.6 . . ?
Al2_21 C5_21 H5_21 104.6 . . ?
C7_21 C6_21 C5_21 120.0(13) . . ?
C7_21 C6_21 Al1_21 115.5(11) . . ?
C5_21 C6_21 Al1_21 103.2(11) . . ?
C7_21 C6_21 H6_21 105.7 . . ?
C5_21 C6_21 H6_21 105.7 . . ?
Al1_21 C6_21 H6_21 105.7 . . ?
C8_21 C7_21 C6_21 116.2(13) . . ?
C8_21 C7_21 H7_21 121.9 . . ?
C6_21 C7_21 H7_21 121.9 . . ?
C7_21 C8_21 Al2_21 110.2(10) . . ?
C7_21 C8_21 H8_21 124.9 . . ?
Al2_21 C8_21 H8_21 124.9 . . ?
C4_21 C9_21 H9A_21 109.5 . . ?
C4_21 C9_21 H9B_21 109.5 . . ?
H9A_21 C9_21 H9B_21 109.5 . . ?
C4_21 C9_21 H9C_21 109.5 . . ?
H9A_21 C9_21 H9C_21 109.5 . . ?
H9B_21 C9_21 H9C_21 109.5 . . ?
C6_2 C1_2 C2_2 115.09(13) . . ?
C6_2 C1_2 Al1_1 124.10(11) . . ?
C2_2 C1_2 Al1_1 120.66(11) . . ?
C6_2 C1_2 Al2_21 124.10(11) . . ?
C2_2 C1_2 Al2_21 120.66(11) . . ?
C3_2 C2_2 C1_2 122.29(14) . . ?
C3_2 C2_2 C1_3 116.11(13) . . ?
C1_2 C2_2 C1_3 121.58(13) . . ?
C4_2 C3_2 C2_2 120.70(14) . . ?
C4_2 C3_2 H3_2 119.6 . . ?
C2_2 C3_2 H3_2 119.6 . . ?
C5_2 C4_2 C3_2 118.74(14) . . ?
C5_2 C4_2 H4_2 120.6 . . ?
C3_2 C4_2 H4_2 120.6 . . ?
C4_2 C5_2 C6_2 121.40(14) . . ?
C4_2 C5_2 H5_2 119.3 . . ?
C6_2 C5_2 H5_2 119.3 . . ?
C5_2 C6_2 C1_2 121.68(14) . . ?
C5_2 C6_2 C1_4 115.00(13) . . ?
C1_2 C6_2 C1_4 123.25(13) . . ?
C6_3 C1_3 C2_3 119.20(14) . . ?
C6_3 C1_3 C2_2 120.76(13) . . ?
C2_3 C1_3 C2_2 119.87(14) . . ?
C3_3 C2_3 C1_3 118.93(15) . . ?
C3_3 C2_3 C7_3 119.59(14) . . ?
C1_3 C2_3 C7_3 121.45(14) . . ?
C4_3 C3_3 C2_3 122.45(15) . . ?
C4_3 C3_3 H3_3 118.8 . . ?
C2_3 C3_3 H3_3 118.8 . . ?
C3_3 C4_3 C5_3 117.55(14) . . ?
C3_3 C4_3 C8_3 121.40(15) . . ?
C5_3 C4_3 C8_3 121.04(15) . . ?
C4_3 C5_3 C6_3 122.00(15) . . ?
C4_3 C5_3 H5_3 119.0 . . ?
C6_3 C5_3 H5_3 119.0 . . ?
C5_3 C6_3 C1_3 119.46(14) . . ?
C5_3 C6_3 C9_3 118.84(15) . . ?
C1_3 C6_3 C9_3 121.64(14) . . ?
C2_3 C7_3 H7A_3 109.5 . . ?
C2_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C2_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C4_3 C8_3 H8A_3 109.5 . . ?
C4_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C4_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C6_3 C9_3 H9A_3 109.5 . . ?
C6_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C6_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C2_4 C1_4 C6_4 118.94(14) . . ?
C2_4 C1_4 C6_2 120.93(14) . . ?
C6_4 C1_4 C6_2 120.04(13) . . ?
C3_4 C2_4 C1_4 119.34(16) . . ?
C3_4 C2_4 C7_4 118.09(16) . . ?
C1_4 C2_4 C7_4 122.57(16) . . ?
C4_4 C3_4 C2_4 122.17(17) . . ?
C4_4 C3_4 H3_4 118.9 . . ?
C2_4 C3_4 H3_4 118.9 . . ?
C3_4 C4_4 C5_4 117.86(16) . . ?
C3_4 C4_4 C8_4 121.25(17) . . ?
C5_4 C4_4 C8_4 120.88(17) . . ?
C4_4 C5_4 C6_4 122.03(15) . . ?
C4_4 C5_4 H5_4 119.0 . . ?
C6_4 C5_4 H5_4 119.0 . . ?
C5_4 C6_4 C1_4 119.65(14) . . ?
C5_4 C6_4 C9_4 118.57(14) . . ?
C1_4 C6_4 C9_4 121.78(14) . . ?
C2_4 C7_4 H7A_4 109.5 . . ?
C2_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C2_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C4_4 C8_4 H8A_4 109.5 . . ?
C4_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C4_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C6_4 C9_4 H9A_4 109.5 . . ?
C6_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C6_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C6_5 C1_5 C2_5 115.54(13) . . ?
C6_5 C1_5 Al2_1 125.38(11) . . ?
C2_5 C1_5 Al2_1 119.05(11) . . ?
C6_5 C1_5 Al1_21 125.38(11) . . ?
C2_5 C1_5 Al1_21 119.05(11) . . ?
C3_5 C2_5 C1_5 122.11(15) . . ?
C3_5 C2_5 C1_6 117.04(14) . . ?
C1_5 C2_5 C1_6 120.77(13) . . ?
C4_5 C3_5 C2_5 120.64(15) . . ?
C4_5 C3_5 H3_5 119.7 . . ?
C2_5 C3_5 H3_5 119.7 . . ?
C3_5 C4_5 C5_5 119.02(15) . . ?
C3_5 C4_5 H4_5 120.5 . . ?
C5_5 C4_5 H4_5 120.5 . . ?
C4_5 C5_5 C6_5 121.04(16) . . ?
C4_5 C5_5 H5_5 119.5 . . ?
C6_5 C5_5 H5_5 119.5 . . ?
C5_5 C6_5 C1_5 121.61(15) . . ?
C5_5 C6_5 C1_7 115.66(14) . . ?
C1_5 C6_5 C1_7 122.67(14) . . ?
C6_6 C1_6 C2_6 119.19(14) . . ?
C6_6 C1_6 C2_5 121.71(14) . . ?
C2_6 C1_6 C2_5 118.99(14) . . ?
C3_6 C2_6 C1_6 119.24(15) . . ?
C3_6 C2_6 C7_6 120.02(15) . . ?
C1_6 C2_6 C7_6 120.62(15) . . ?
C4_6 C3_6 C2_6 122.20(15) . . ?
C4_6 C3_6 H3_6 118.9 . . ?
C2_6 C3_6 H3_6 118.9 . . ?
C3_6 C4_6 C5_6 117.78(15) . . ?
C3_6 C4_6 C8_6 120.89(16) . . ?
C5_6 C4_6 C8_6 121.33(16) . . ?
C4_6 C5_6 C6_6 121.77(16) . . ?
C4_6 C5_6 H5_6 119.1 . . ?
C6_6 C5_6 H5_6 119.1 . . ?
C1_6 C6_6 C5_6 119.56(14) . . ?
C1_6 C6_6 C9_6 121.93(15) . . ?
C5_6 C6_6 C9_6 118.43(15) . . ?
C2_6 C7_6 H7A_6 109.5 . . ?
C2_6 C7_6 H7B_6 109.5 . . ?
H7A_6 C7_6 H7B_6 109.5 . . ?
C2_6 C7_6 H7C_6 109.5 . . ?
H7A_6 C7_6 H7C_6 109.5 . . ?
H7B_6 C7_6 H7C_6 109.5 . . ?
C4_6 C8_6 H8A_6 109.5 . . ?
C4_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
C4_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
C6_6 C9_6 H9A_6 109.5 . . ?
C6_6 C9_6 H9B_6 109.5 . . ?
H9A_6 C9_6 H9B_6 109.5 . . ?
C6_6 C9_6 H9C_6 109.5 . . ?
H9A_6 C9_6 H9C_6 109.5 . . ?
H9B_6 C9_6 H9C_6 109.5 . . ?
C2_7 C1_7 C6_7 118.84(15) . . ?
C2_7 C1_7 C6_5 121.39(14) . . ?
C6_7 C1_7 C6_5 119.63(14) . . ?
C1_7 C2_7 C3_7 119.54(16) . . ?
C1_7 C2_7 C7_7 122.06(16) . . ?
C3_7 C2_7 C7_7 118.38(16) . . ?
C4_7 C3_7 C2_7 122.31(17) . . ?
C4_7 C3_7 H3_7 118.8 . . ?
C2_7 C3_7 H3_7 118.8 . . ?
C3_7 C4_7 C5_7 117.65(16) . . ?
C3_7 C4_7 C8_7 120.76(17) . . ?
C5_7 C4_7 C8_7 121.59(16) . . ?
C4_7 C5_7 C6_7 122.04(15) . . ?
C4_7 C5_7 H5_7 119.0 . . ?
C6_7 C5_7 H5_7 119.0 . . ?
C5_7 C6_7 C1_7 119.55(15) . . ?
C5_7 C6_7 C9_7 119.50(15) . . ?
C1_7 C6_7 C9_7 120.92(15) . . ?
C2_7 C7_7 H7A_7 109.5 . . ?
C2_7 C7_7 H7B_7 109.5 . . ?
H7A_7 C7_7 H7B_7 109.5 . . ?
C2_7 C7_7 H7C_7 109.5 . . ?
H7A_7 C7_7 H7C_7 109.5 . . ?
H7B_7 C7_7 H7C_7 109.5 . . ?
C4_7 C8_7 H8A_7 109.5 . . ?
C4_7 C8_7 H8B_7 109.5 . . ?
H8A_7 C8_7 H8B_7 109.5 . . ?
C4_7 C8_7 H8C_7 109.5 . . ?
H8A_7 C8_7 H8C_7 109.5 . . ?
H8B_7 C8_7 H8C_7 109.5 . . ?
C6_7 C9_7 H9A_7 109.5 . . ?
C6_7 C9_7 H9B_7 109.5 . . ?
H9A_7 C9_7 H9B_7 109.5 . . ?
C6_7 C9_7 H9C_7 109.5 . . ?
H9A_7 C9_7 H9C_7 109.5 . . ?
H9B_7 C9_7 H9C_7 109.5 . . ?
C2_8 N1_8 C5_8 111.77(13) . . ?
C2_8 N1_8 C6_8 124.80(13) . . ?
C5_8 N1_8 C6_8 123.42(13) . . ?
N1_8 C2_8 N3_8 103.82(13) . . ?
N1_8 C2_8 Al2_21 129.06(11) . . ?
N3_8 C2_8 Al2_21 126.35(11) . . ?
N1_8 C2_8 Al1_1 129.06(11) . . ?
N3_8 C2_8 Al1_1 126.35(11) . . ?
C2_8 N3_8 C4_8 111.83(13) . . ?
C2_8 N3_8 C7_8 124.18(14) . . ?
C4_8 N3_8 C7_8 123.98(14) . . ?
C5_8 C4_8 N3_8 106.21(14) . . ?
C5_8 C4_8 C8_8 130.94(16) . . ?
N3_8 C4_8 C8_8 122.77(15) . . ?
C4_8 C5_8 N1_8 106.32(14) . . ?
C4_8 C5_8 C9_8 130.41(16) . . ?
N1_8 C5_8 C9_8 123.23(15) . . ?
N1_8 C6_8 H6A_8 109.5 . . ?
N1_8 C6_8 H6B_8 109.5 . . ?
H6A_8 C6_8 H6B_8 109.5 . . ?
N1_8 C6_8 H6C_8 109.5 . . ?
H6A_8 C6_8 H6C_8 109.5 . . ?
H6B_8 C6_8 H6C_8 109.5 . . ?
N3_8 C7_8 H7A_8 109.5 . . ?
N3_8 C7_8 H7B_8 109.5 . . ?
H7A_8 C7_8 H7B_8 109.5 . . ?
N3_8 C7_8 H7C_8 109.5 . . ?
H7A_8 C7_8 H7C_8 109.5 . . ?
H7B_8 C7_8 H7C_8 109.5 . . ?
C4_8 C8_8 H8A_8 109.5 . . ?
C4_8 C8_8 H8B_8 109.5 . . ?
H8A_8 C8_8 H8B_8 109.5 . . ?
C4_8 C8_8 H8C_8 109.5 . . ?
H8A_8 C8_8 H8C_8 109.5 . . ?
H8B_8 C8_8 H8C_8 109.5 . . ?
C5_8 C9_8 H9A_8 109.5 . . ?
C5_8 C9_8 H9B_8 109.5 . . ?
H9A_8 C9_8 H9B_8 109.5 . . ?
C5_8 C9_8 H9C_8 109.5 . . ?
H9A_8 C9_8 H9C_8 109.5 . . ?
H9B_8 C9_8 H9C_8 109.5 . . ?
C2_9 N1_9 C5_9 112.05(13) . . ?
C2_9 N1_9 C6_9 123.90(13) . . ?
C5_9 N1_9 C6_9 124.05(13) . . ?
N3_9 C2_9 N1_9 103.70(13) . . ?
N3_9 C2_9 Al2_1 129.63(11) . . ?
N1_9 C2_9 Al2_1 126.60(11) . . ?
N3_9 C2_9 Al1_21 129.63(11) . . ?
N1_9 C2_9 Al1_21 126.60(11) . . ?
C2_9 N3_9 C4_9 111.70(13) . . ?
C2_9 N3_9 C7_9 125.15(13) . . ?
C4_9 N3_9 C7_9 123.14(13) . . ?
C5_9 C4_9 N3_9 106.53(13) . . ?
C5_9 C4_9 C8_9 130.91(15) . . ?
N3_9 C4_9 C8_9 122.53(14) . . ?
C4_9 C5_9 N1_9 106.00(13) . . ?
C4_9 C5_9 C9_9 131.54(15) . . ?
N1_9 C5_9 C9_9 122.39(15) . . ?
N1_9 C6_9 H6A_9 109.5 . . ?
N1_9 C6_9 H6B_9 109.5 . . ?
H6A_9 C6_9 H6B_9 109.5 . . ?
N1_9 C6_9 H6C_9 109.5 . . ?
H6A_9 C6_9 H6C_9 109.5 . . ?
H6B_9 C6_9 H6C_9 109.5 . . ?
N3_9 C7_9 H7A_9 109.5 . . ?
N3_9 C7_9 H7B_9 109.5 . . ?
H7A_9 C7_9 H7B_9 109.5 . . ?
N3_9 C7_9 H7C_9 109.5 . . ?
H7A_9 C7_9 H7C_9 109.5 . . ?
H7B_9 C7_9 H7C_9 109.5 . . ?
C4_9 C8_9 H8A_9 109.5 . . ?
C4_9 C8_9 H8B_9 109.5 . . ?
H8A_9 C8_9 H8B_9 109.5 . . ?
C4_9 C8_9 H8C_9 109.5 . . ?
H8A_9 C8_9 H8C_9 109.5 . . ?
H8B_9 C8_9 H8C_9 109.5 . . ?
C5_9 C9_9 H9A_9 109.5 . . ?
C5_9 C9_9 H9B_9 109.5 . . ?
H9A_9 C9_9 H9B_9 109.5 . . ?
C5_9 C9_9 H9C_9 109.5 . . ?
H9A_9 C9_9 H9C_9 109.5 . . ?
H9B_9 C9_9 H9C_9 109.5 . . ?
C6_10 C1_10 C2_10 118.9(5) . . ?
C6_10 C1_10 H1_10 120.6 . . ?
C2_10 C1_10 H1_10 120.6 . . ?
C3_10 C2_10 C1_10 118.8(5) . . ?
C3_10 C2_10 H2_10 120.6 . . ?
C1_10 C2_10 H2_10 120.6 . . ?
C4_10 C3_10 C2_10 121.4(5) . . ?
C4_10 C3_10 H3_10 119.3 . . ?
C2_10 C3_10 H3_10 119.3 . . ?
C3_10 C4_10 C5_10 120.8(5) . . ?
C3_10 C4_10 H4_10 119.6 . . ?
C5_10 C4_10 H4_10 119.6 . . ?
C4_10 C5_10 C6_10 120.8(4) . . ?
C4_10 C5_10 H5_10 119.6 . . ?
C6_10 C5_10 H5_10 119.6 . . ?
C5_10 C6_10 C1_10 119.3(4) . . ?
C5_10 C6_10 H6_10 120.3 . . ?
C1_10 C6_10 H6_10 120.3 . . ?
C2_20 C1_20 C6_20 120.9(5) . . ?
C2_20 C1_20 H1_20 119.5 . . ?
C6_20 C1_20 H1_20 119.5 . . ?
C1_20 C2_20 C3_20 121.3(5) . . ?
C1_20 C2_20 H2_20 119.3 . . ?
C3_20 C2_20 H2_20 119.3 . . ?
C2_20 C3_20 C4_20 118.6(5) . . ?
C2_20 C3_20 H3_20 120.7 . . ?
C4_20 C3_20 H3_20 120.7 . . ?
C3_20 C4_20 C5_20 119.0(5) . . ?
C3_20 C4_20 H4_20 120.5 . . ?
C5_20 C4_20 H4_20 120.5 . . ?
C6_20 C5_20 C4_20 119.1(4) . . ?
C6_20 C5_20 H5_20 120.5 . . ?
C4_20 C5_20 H5_20 120.5 . . ?
C1_20 C6_20 C5_20 121.0(4) . . ?
C1_20 C6_20 H6_20 119.5 . . ?
C5_20 C6_20 H6_20 119.5 . . ?
C2_11 C1_11 C3_11 128.3(5) . 3_756 ?
C2_11 C1_11 H1_11 115.9 . . ?
C3_11 C1_11 H1_11 115.9 3_756 . ?
C3_11 C2_11 C1_11 119.8(4) . . ?
C3_11 C2_11 H2_11 120.1 . . ?
C1_11 C2_11 H2_11 120.1 . . ?
C2_11 C3_11 C1_11 111.7(5) . 3_756 ?
C2_11 C3_11 H3_11 124.1 . . ?
C1_11 C3_11 H3_11 124.1 3_756 . ?
C2_211 C1_211 C3_211 110.1(5) . 3_756 ?
C2_211 C1_211 H1_211 125.0 . . ?
C3_211 C1_211 H1_211 125.0 3_756 . ?
C1_211 C2_211 C3_211 120.2(5) . . ?
C1_211 C2_211 H2_211 119.9 . . ?
C3_211 C2_211 H2_211 119.9 . . ?
C2_211 C3_211 C1_211 129.5(5) . 3_756 ?
C2_211 C3_211 H3_211 115.3 . . ?
C1_211 C3_211 H3_211 115.3 3_756 . ?

_refine_diff_density_max         0.320
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.044



####################################################################### 
# 
# 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_test1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2107317'
loop_
_audit_author_name
_audit_author_address
'Debabrata Dhara'
; Institut fuer Anorganische Chemie    Universitaet Wuerzburg    Am Hubland    
Germany
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H74 Al2 N4, 1.5(C6 H6)'
_chemical_formula_sum            'C71 H83 Al2 N4'
_chemical_formula_weight         1046.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.438(2)
_cell_length_b                   15.123(3)
_cell_length_c                   15.478(2)
_cell_angle_alpha                75.326(6)
_cell_angle_beta                 80.106(11)
_cell_angle_gamma                84.764(7)
_cell_volume                     2994.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9623
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      30.55
_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_F_000             1126
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.649
_exptl_crystal_size_mid          0.464
_exptl_crystal_size_min          0.408
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   0.6990
_shelx_estimated_absorpt_T_max   0.7461
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation.monochromator  'mirror optics'
_diffrn_source                   'microfocus sealed X--ray tube'
_diffrn_source.type              'Incoatec I\ms'
_diffrn_measurement_device_type  'Bruker D8-Quest with Photon2'
_diffrn_measurement.method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            115032
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.025
_diffrn_reflns_theta_max         30.574
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             18206
_reflns_number_gt                16835
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;           
Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger. There are some disagreeable reflections [0 -4 3
6 3 9, 1 1 1, 0 -1 1, -1 1 3, -1 1 0, -1 -1 3, -1 1 2] which have been omitted. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0619P)²+1.0548P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18206
_refine_ls_number_parameters     714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1143
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1_1 C 0.55191(6) 0.71160(6) 0.56750(6) 0.01463(14) Uani 1 1 d . . . . .
C2_1 C 0.51510(6) 0.71676(6) 0.48644(6) 0.01611(15) Uani 1 1 d . . . . .
C3_1 C 0.41215(7) 0.70766(7) 0.48652(6) 0.02010(17) Uani 1 1 d . . . . .
H3_1 H 0.388553 0.711724 0.431129 0.024 Uiso 1 1 calc R U . . .
C4_1 C 0.34409(7) 0.69271(7) 0.56696(6) 0.02041(17) Uani 1 1 d . . . . .
H4_1 H 0.274161 0.688564 0.566122 0.024 Uiso 1 1 calc R U . . .
C5_1 C 0.37880(7) 0.68390(6) 0.64840(6) 0.01792(16) Uani 1 1 d . . . . .
H5_1 H 0.332732 0.672716 0.703433 0.022 Uiso 1 1 calc R U . . .
C6_1 C 0.48179(6) 0.69150(6) 0.64943(6) 0.01489(14) Uani 1 1 d . . . . .
C1_2 C 0.91915(6) 0.58126(6) 0.73080(6) 0.01515(14) Uani 1 1 d . . . . .
C2_2 C 0.96913(6) 0.49952(6) 0.71172(6) 0.01570(15) Uani 1 1 d . . . . .
C3_2 C 1.07439(7) 0.48385(6) 0.70759(7) 0.01969(16) Uani 1 1 d . . . . .
H3_2 H 1.105073 0.428222 0.695508 0.024 Uiso 1 1 calc R U . . .
C4_2 C 1.13454(7) 0.54768(7) 0.72074(7) 0.02310(18) Uani 1 1 d . . . . .
H4_2 H 1.205663 0.536485 0.717231 0.028 Uiso 1 1 calc R U . . .
C5_2 C 1.08846(7) 0.62832(7) 0.73915(7) 0.02181(17) Uani 1 1 d . . . . .
H5_2 H 1.128377 0.672849 0.748362 0.026 Uiso 1 1 calc R U . . .
C6_2 C 0.98381(7) 0.64441(6) 0.74420(6) 0.01671(15) Uani 1 1 d . . . . .
C1_3 C 0.58360(6) 0.73145(6) 0.39705(6) 0.01570(15) Uani 1 1 d . . . . .
C2_3 C 0.59798(7) 0.82032(6) 0.34219(6) 0.01796(16) Uani 1 1 d . . . . .
C3_3 C 0.65849(7) 0.83286(6) 0.25750(6) 0.01972(16) Uani 1 1 d . . . . .
H3_3 H 0.669157 0.893252 0.221643 0.024 Uiso 1 1 calc R U . . .
C4_3 C 0.70353(7) 0.75894(7) 0.22440(6) 0.01882(16) Uani 1 1 d . . . . .
C5_3 C 0.68828(7) 0.67118(6) 0.27888(6) 0.01825(16) Uani 1 1 d . . . . .
H5_3 H 0.717770 0.620036 0.256870 0.022 Uiso 1 1 calc R U . . .
C6_3 C 0.63068(7) 0.65625(6) 0.36519(6) 0.01656(15) Uani 1 1 d . . . . .
C7_3 C 0.62282(8) 0.55976(6) 0.42269(7) 0.02183(17) Uani 1 1 d . . . . .
H7A_3 H 0.622756 0.517580 0.383955 0.033 Uiso 1 1 calc R U . . .
H7B_3 H 0.559930 0.555336 0.465965 0.033 Uiso 1 1 calc R U . . .
H7C_3 H 0.680646 0.543611 0.455542 0.033 Uiso 1 1 calc R U . . .
C8_3 C 0.54767(9) 0.90285(7) 0.37265(7) 0.0266(2) Uani 1 1 d . . . . .
H8A_3 H 0.584355 0.957362 0.339267 0.040 Uiso 1 1 calc R U . . .
H8B_3 H 0.548341 0.893861 0.437515 0.040 Uiso 1 1 calc R U . . .
H8C_3 H 0.477607 0.910991 0.360966 0.040 Uiso 1 1 calc R U . . .
C9_3 C 0.76805(8) 0.77395(8) 0.13249(6) 0.02568(19) Uani 1 1 d . . . . .
H9A_3 H 0.791160 0.714643 0.119506 0.039 Uiso 1 1 calc R U . . .
H9B_3 H 0.826739 0.808285 0.131772 0.039 Uiso 1 1 calc R U . . .
H9C_3 H 0.728178 0.808690 0.086485 0.039 Uiso 1 1 calc R U . . .
C1_4 C 0.94159(6) 0.73344(6) 0.76394(6) 0.01630(15) Uani 1 1 d . . . . .
C2_4 C 0.92789(7) 0.80957(6) 0.69236(6) 0.01776(16) Uani 1 1 d . . . . .
C3_4 C 0.88507(7) 0.89127(6) 0.71167(7) 0.02128(17) Uani 1 1 d . . . . .
H3_4 H 0.875656 0.942750 0.663270 0.026 Uiso 1 1 calc R U . . .
C4_4 C 0.85573(7) 0.89908(6) 0.80054(7) 0.02191(18) Uani 1 1 d . . . . .
C5_4 C 0.87410(7) 0.82419(7) 0.87033(7) 0.02078(17) Uani 1 1 d . . . . .
H5_4 H 0.856084 0.829187 0.931062 0.025 Uiso 1 1 calc R U . . .
C6_4 C 0.91836(7) 0.74178(6) 0.85351(6) 0.01828(16) Uani 1 1 d . . . . .
C7_4 C 0.94328(8) 0.66429(7) 0.93094(7) 0.02476(19) Uani 1 1 d . . . . .
H7A_4 H 0.918111 0.607429 0.925498 0.037 Uiso 1 1 calc R U . . .
H7B_4 H 0.911152 0.677815 0.988288 0.037 Uiso 1 1 calc R U . . .
H7C_4 H 1.016747 0.657296 0.929316 0.037 Uiso 1 1 calc R U . . .
C8_4 C 0.80643(9) 0.98695(7) 0.82038(9) 0.0327(2) Uani 1 1 d . . . . .
H8A_4 H 0.856989 1.033429 0.805557 0.049 Uiso 1 1 calc R U . . .
H8B_4 H 0.777994 0.976086 0.884644 0.049 Uiso 1 1 calc R U . . .
H8C_4 H 0.752260 1.008406 0.783843 0.049 Uiso 1 1 calc R U . . .
C9_4 C 0.96151(7) 0.80310(7) 0.59589(6) 0.02192(17) Uani 1 1 d . . . . .
H9A_4 H 0.947399 0.862126 0.554781 0.033 Uiso 1 1 calc R U . . .
H9B_4 H 0.924683 0.755714 0.583623 0.033 Uiso 1 1 calc R U . . .
H9C_4 H 1.034263 0.787260 0.586617 0.033 Uiso 1 1 calc R U . . .
C1_5 C 0.91843(6) 0.42364(6) 0.69207(6) 0.01492(14) Uani 1 1 d . . . . .
C2_5 C 0.88691(6) 0.43388(6) 0.60776(6) 0.01563(15) Uani 1 1 d . . . . .
C3_5 C 0.85525(7) 0.35799(6) 0.58547(6) 0.01839(16) Uani 1 1 d . . . . .
H3_5 H 0.836839 0.365151 0.527422 0.022 Uiso 1 1 calc R U . . .
C4_5 C 0.84993(7) 0.27228(6) 0.64585(7) 0.01916(16) Uani 1 1 d . . . . .
C5_5 C 0.87745(7) 0.26386(6) 0.73045(6) 0.01889(16) Uani 1 1 d . . . . .
H5_5 H 0.871318 0.206690 0.773641 0.023 Uiso 1 1 calc R U . . .
C6_5 C 0.91375(7) 0.33697(6) 0.75360(6) 0.01672(15) Uani 1 1 d . . . . .
C7_5 C 0.94943(8) 0.32023(7) 0.84388(7) 0.02336(18) Uani 1 1 d . . . . .
H7A_5 H 1.020826 0.299023 0.837993 0.035 Uiso 1 1 calc R U . . .
H7B_5 H 0.909079 0.273546 0.888259 0.035 Uiso 1 1 calc R U . . .
H7C_5 H 0.941545 0.377245 0.864046 0.035 Uiso 1 1 calc R U . . .
C8_5 C 0.81836(9) 0.19083(7) 0.61921(8) 0.0267(2) Uani 1 1 d . . . . .
H8A_5 H 0.796560 0.210966 0.559733 0.040 Uiso 1 1 calc R U . . .
H8B_5 H 0.762309 0.162527 0.664016 0.040 Uiso 1 1 calc R U . . .
H8C_5 H 0.875704 0.146142 0.616595 0.040 Uiso 1 1 calc R U . . .
C9_5 C 0.88552(7) 0.52521(6) 0.54089(6) 0.01871(16) Uani 1 1 d . . . . .
H9A_5 H 0.886979 0.516077 0.480215 0.028 Uiso 1 1 calc R U . . .
H9B_5 H 0.944836 0.558048 0.541637 0.028 Uiso 1 1 calc R U . . .
H9C_5 H 0.823845 0.561085 0.557199 0.028 Uiso 1 1 calc R U . . .
C1_6 C 0.52410(6) 0.68195(6) 0.73377(6) 0.01516(14) Uani 1 1 d . . . . .
C2_6 C 0.49593(7) 0.61836(6) 0.81246(6) 0.01823(16) Uani 1 1 d . . . . .
C3_6 C 0.53786(7) 0.62056(6) 0.89308(6) 0.01942(16) Uani 1 1 d . . . . .
H3_6 H 0.504541 0.590433 0.950924 0.023 Uiso 1 1 calc R U . . .
C4_6 C 0.62294(7) 0.66448(6) 0.88712(6) 0.01789(16) Uani 1 1 d . . . . .
C5_6 C 0.67908(7) 0.70444(6) 0.79645(6) 0.01599(15) Uani 1 1 d . . . . .
H5_6 H 0.722601 0.752588 0.801436 0.019 Uiso 1 1 calc R U . . .
C6_6 C 0.60536(6) 0.74897(6) 0.72777(6) 0.01517(14) Uani 1 1 d . . . . .
C7_6 C 0.54872(7) 0.83556(6) 0.75016(6) 0.01981(16) Uani 1 1 d . . . . .
H7A_6 H 0.597675 0.880601 0.747985 0.030 Uiso 1 1 calc R U . . .
H7B_6 H 0.509149 0.819587 0.810848 0.030 Uiso 1 1 calc R U . . .
H7C_6 H 0.503293 0.861602 0.705889 0.030 Uiso 1 1 calc R U . . .
C8_6 C 0.42428(8) 0.54321(7) 0.82401(7) 0.02450(19) Uani 1 1 d . . . . .
H8A_6 H 0.417000 0.535361 0.764504 0.037 Uiso 1 1 calc R U . . .
H8B_6 H 0.358061 0.559756 0.855198 0.037 Uiso 1 1 calc R U . . .
H8C_6 H 0.451350 0.485830 0.859802 0.037 Uiso 1 1 calc R U . . .
C9_6 C 0.66065(8) 0.67412(7) 0.97021(6) 0.02282(18) Uani 1 1 d . . . . .
H9A_6 H 0.731010 0.650199 0.969212 0.034 Uiso 1 1 calc R U . . .
H9B_6 H 0.618740 0.639576 1.024256 0.034 Uiso 1 1 calc R U . . .
H9C_6 H 0.656776 0.738875 0.971266 0.034 Uiso 1 1 calc R U . . .
C1_7 C 0.48398(9) 0.97226(9) 1.09345(7) 0.0306(2) Uani 1 1 d . . . . .
H1_7 H 0.472995 0.953064 1.157569 0.037 Uiso 1 1 calc R U . . .
C2_7 C 0.53269(8) 0.91266(8) 1.04266(8) 0.0296(2) Uani 1 1 d . . . . .
H2_7 H 0.555050 0.852932 1.072077 0.036 Uiso 1 1 calc R U . . .
C3_7 C 0.54861(8) 0.94041(8) 0.94909(8) 0.0297(2) Uani 1 1 d . . . . .
H3_7 H 0.581730 0.899759 0.914242 0.036 Uiso 1 1 calc R U . . .
C1_8 C 0.85243(10) 0.15591(9) 1.13506(8) 0.0354(3) Uani 1 1 d . . . . .
H1_8 H 0.886358 0.194027 1.159579 0.042 Uiso 1 1 calc R U . . .
C2_8 C 0.75038(9) 0.14124(8) 1.16578(8) 0.0306(2) Uani 1 1 d . . . . .
H2_8 H 0.714350 0.169826 1.210670 0.037 Uiso 1 1 calc R U . . .
C3_8 C 0.70148(8) 0.08467(7) 1.13057(7) 0.02621(19) Uani 1 1 d . . . . .
H3_8 H 0.631886 0.074118 1.151648 0.031 Uiso 1 1 calc R U . . .
C4_8 C 0.75394(9) 0.04355(8) 1.06473(8) 0.0291(2) Uani 1 1 d . . . . .
H4_8 H 0.720337 0.004717 1.040782 0.035 Uiso 1 1 calc R U . . .
C5_8 C 0.85577(9) 0.05902(9) 1.03359(9) 0.0337(2) Uani 1 1 d . . . . .
H5_8 H 0.891664 0.031078 0.988159 0.040 Uiso 1 1 calc R U . . .
C6_8 C 0.90468(9) 0.11524(10) 1.06899(8) 0.0358(3) Uani 1 1 d . . . . .
H6_8 H 0.974242 0.125873 1.047833 0.043 Uiso 1 1 calc R U . . .
Al1_9 Al 0.76755(2) 0.61543(2) 0.72797(2) 0.01387(6) Uani 1 1 d . . . . .
Al2_9 Al 0.68113(2) 0.73367(2) 0.60536(2) 0.01348(6) Uani 1 1 d . . . . .
C1_10 C 0.70671(6) 0.48840(6) 0.78359(6) 0.01584(15) Uani 1 1 d . . . . .
N2_10 N 0.71413(6) 0.43456(5) 0.86717(5) 0.01744(14) Uani 1 1 d . . . . .
C3_10 C 0.66901(7) 0.35172(6) 0.88192(6) 0.01949(16) Uani 1 1 d . . . . .
C4_10 C 0.63247(7) 0.35383(6) 0.80501(6) 0.01932(16) Uani 1 1 d . . . . .
N5_10 N 0.65551(6) 0.43815(5) 0.74659(5) 0.01648(13) Uani 1 1 d . . . . .
C6_10 C 0.62499(7) 0.46849(6) 0.65746(6) 0.01916(16) Uani 1 1 d . . . . .
H6A_10 H 0.640793 0.532722 0.631577 0.029 Uiso 1 1 calc R U . . .
H6B_10 H 0.552083 0.462325 0.662821 0.029 Uiso 1 1 calc R U . . .
H6C_10 H 0.661569 0.430839 0.618023 0.029 Uiso 1 1 calc R U . . .
C7_10 C 0.58178(9) 0.28318(7) 0.77897(8) 0.0278(2) Uani 1 1 d . . . . .
H7A_10 H 0.512295 0.304999 0.770713 0.042 Uiso 1 1 calc R U . . .
H7B_10 H 0.580695 0.226419 0.826717 0.042 Uiso 1 1 calc R U . . .
H7C_10 H 0.618942 0.271576 0.722324 0.042 Uiso 1 1 calc R U . . .
C8_10 C 0.66823(8) 0.27845(7) 0.96692(7) 0.02590(19) Uani 1 1 d . . . . .
H8A_10 H 0.631984 0.226654 0.962819 0.039 Uiso 1 1 calc R U . . .
H8B_10 H 0.634270 0.302419 1.018183 0.039 Uiso 1 1 calc R U . . .
H8C_10 H 0.737928 0.258072 0.975679 0.039 Uiso 1 1 calc R U . . .
C9_10 C 0.75734(8) 0.46268(7) 0.93542(6) 0.02299(18) Uani 1 1 d . . . . .
H9A_10 H 0.801812 0.513167 0.906139 0.034 Uiso 1 1 calc R U . . .
H9B_10 H 0.796465 0.410898 0.968043 0.034 Uiso 1 1 calc R U . . .
H9C_10 H 0.702847 0.482910 0.978040 0.034 Uiso 1 1 calc R U . . .
C1_11 C 0.74869(6) 0.83917(6) 0.50399(6) 0.01565(15) Uani 1 1 d . . . . .
N2_11 N 0.81502(5) 0.83001(5) 0.42983(5) 0.01470(13) Uani 1 1 d . . . . .
C3_11 C 0.84740(7) 0.91410(6) 0.37657(6) 0.01667(15) Uani 1 1 d . . . . .
C4_11 C 0.80044(7) 0.97843(6) 0.41927(6) 0.01894(16) Uani 1 1 d . . . . .
N5_11 N 0.74057(6) 0.93086(5) 0.49642(5) 0.01850(14) Uani 1 1 d . . . . .
C6_11 C 0.67193(9) 0.97542(7) 0.55786(7) 0.0274(2) Uani 1 1 d . . . . .
H6A_11 H 0.630525 1.023620 0.523112 0.041 Uiso 1 1 calc R U . . .
H6B_11 H 0.711136 1.002430 0.591654 0.041 Uiso 1 1 calc R U . . .
H6C_11 H 0.627905 0.930194 0.600175 0.041 Uiso 1 1 calc R U . . .
C7_11 C 0.80565(9) 1.07981(7) 0.39596(7) 0.0285(2) Uani 1 1 d . . . . .
H7A_11 H 0.856370 1.098923 0.342163 0.043 Uiso 1 1 calc R U . . .
H7B_11 H 0.824565 1.098882 0.446666 0.043 Uiso 1 1 calc R U . . .
H7C_11 H 0.739445 1.108372 0.383703 0.043 Uiso 1 1 calc R U . . .
C8_11 C 0.91711(8) 0.92390(7) 0.28928(6) 0.02299(18) Uani 1 1 d . . . . .
H8A_11 H 0.882234 0.908936 0.244550 0.034 Uiso 1 1 calc R U . . .
H8B_11 H 0.976711 0.882156 0.298115 0.034 Uiso 1 1 calc R U . . .
H8C_11 H 0.938288 0.987066 0.267680 0.034 Uiso 1 1 calc R U . . .
C9_11 C 0.85013(7) 0.74279(6) 0.40872(6) 0.01825(16) Uani 1 1 d . . . . .
H9A_11 H 0.835680 0.743055 0.348718 0.027 Uiso 1 1 calc R U . . .
H9B_11 H 0.815170 0.693126 0.453981 0.027 Uiso 1 1 calc R U . . .
H9C_11 H 0.923178 0.733512 0.409272 0.027 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
C1_1 C2_1 1.4077(12) . ?
C1_1 C6_1 1.4264(12) . ?
C1_1 Al2_9 2.0062(9) . ?
C2_1 C3_1 1.4025(12) . ?
C2_1 C1_3 1.5016(12) . ?
C3_1 C4_1 1.3935(13) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3891(13) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.4023(12) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C1_6 1.4808(12) . ?
C1_2 C6_2 1.4226(12) . ?
C1_2 C2_2 1.4254(12) . ?
C1_2 Al1_9 2.0605(9) . ?
C2_2 C3_2 1.4060(12) . ?
C2_2 C1_5 1.5047(12) . ?
C3_2 C4_2 1.3875(13) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3890(13) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3972(13) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C1_4 1.4958(12) . ?
C1_3 C2_3 1.4063(12) . ?
C1_3 C6_3 1.4079(12) . ?
C2_3 C3_3 1.3968(12) . ?
C2_3 C8_3 1.5072(13) . ?
C3_3 C4_3 1.3924(13) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.3920(13) . ?
C4_3 C9_3 1.5085(13) . ?
C5_3 C6_3 1.3996(12) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.5068(13) . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C1_4 C6_4 1.4029(12) . ?
C1_4 C2_4 1.4044(13) . ?
C2_4 C3_4 1.3947(13) . ?
C2_4 C9_4 1.5091(13) . ?
C3_4 C4_4 1.3960(14) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.3897(14) . ?
C4_4 C8_4 1.5083(14) . ?
C5_4 C6_4 1.3967(13) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.5088(14) . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C1_5 C2_5 1.4079(12) . ?
C1_5 C6_5 1.4110(12) . ?
C2_5 C3_5 1.3990(12) . ?
C2_5 C9_5 1.5024(12) . ?
C3_5 C4_5 1.3924(13) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.3932(13) . ?
C4_5 C8_5 1.5100(13) . ?
C5_5 C6_5 1.3957(13) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C7_5 1.5085(13) . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C1_6 C2_6 1.3662(12) . ?
C1_6 C6_6 1.5322(12) . ?
C2_6 C3_6 1.4636(13) . ?
C2_6 C8_6 1.5127(13) . ?
C3_6 C4_6 1.3520(13) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.4811(12) . ?
C4_6 C9_6 1.5049(13) . ?
C5_6 C6_6 1.5629(12) . ?
C5_6 Al1_9 2.0849(9) . ?
C5_6 H5_6 1.0000 . ?
C6_6 C7_6 1.5401(12) . ?
C6_6 Al2_9 2.0485(9) . ?
C7_6 H7A_6 0.9800 . ?
C7_6 H7B_6 0.9800 . ?
C7_6 H7C_6 0.9800 . ?
C8_6 H8A_6 0.9800 . ?
C8_6 H8B_6 0.9800 . ?
C8_6 H8C_6 0.9800 . ?
C9_6 H9A_6 0.9800 . ?
C9_6 H9B_6 0.9800 . ?
C9_6 H9C_6 0.9800 . ?
C1_7 C3_7 1.3866(17) 2_677 ?
C1_7 C2_7 1.3905(18) . ?
C1_7 H1_7 0.9500 . ?
C2_7 C3_7 1.3862(16) . ?
C2_7 H2_7 0.9500 . ?
C3_7 H3_7 0.9500 . ?
C1_8 C6_8 1.382(2) . ?
C1_8 C2_8 1.3907(18) . ?
C1_8 H1_8 0.9500 . ?
C2_8 C3_8 1.3866(16) . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.3843(16) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.3907(16) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.3845(18) . ?
C5_8 H5_8 0.9500 . ?
C6_8 H6_8 0.9500 . ?
Al1_9 C1_10 2.0753(10) . ?
Al1_9 Al2_9 2.6091(5) . ?
Al2_9 C1_11 2.0828(9) . ?
C1_10 N5_10 1.3528(11) . ?
C1_10 N2_10 1.3573(11) . ?
N2_10 C3_10 1.3912(12) . ?
N2_10 C9_10 1.4551(12) . ?
C3_10 C4_10 1.3558(13) . ?
C3_10 C8_10 1.4891(13) . ?
C4_10 N5_10 1.3897(11) . ?
C4_10 C7_10 1.4878(14) . ?
N5_10 C6_10 1.4564(11) . ?
C6_10 H6A_10 0.9800 . ?
C6_10 H6B_10 0.9800 . ?
C6_10 H6C_10 0.9800 . ?
C7_10 H7A_10 0.9800 . ?
C7_10 H7B_10 0.9800 . ?
C7_10 H7C_10 0.9800 . ?
C8_10 H8A_10 0.9800 . ?
C8_10 H8B_10 0.9800 . ?
C8_10 H8C_10 0.9800 . ?
C9_10 H9A_10 0.9800 . ?
C9_10 H9B_10 0.9800 . ?
C9_10 H9C_10 0.9800 . ?
C1_11 N2_11 1.3556(11) . ?
C1_11 N5_11 1.3576(11) . ?
N2_11 C3_11 1.3902(11) . ?
N2_11 C9_11 1.4562(11) . ?
C3_11 C4_11 1.3608(12) . ?
C3_11 C8_11 1.4879(12) . ?
C4_11 N5_11 1.3897(11) . ?
C4_11 C7_11 1.4887(13) . ?
N5_11 C6_11 1.4557(12) . ?
C6_11 H6A_11 0.9800 . ?
C6_11 H6B_11 0.9800 . ?
C6_11 H6C_11 0.9800 . ?
C7_11 H7A_11 0.9800 . ?
C7_11 H7B_11 0.9800 . ?
C7_11 H7C_11 0.9800 . ?
C8_11 H8A_11 0.9800 . ?
C8_11 H8B_11 0.9800 . ?
C8_11 H8C_11 0.9800 . ?
C9_11 H9A_11 0.9800 . ?
C9_11 H9B_11 0.9800 . ?
C9_11 H9C_11 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
C2_1 C1_1 C6_1 117.43(8) . . ?
C2_1 C1_1 Al2_9 137.72(6) . . ?
C6_1 C1_1 Al2_9 104.69(6) . . ?
C3_1 C2_1 C1_1 120.77(8) . . ?
C3_1 C2_1 C1_3 117.37(8) . . ?
C1_1 C2_1 C1_3 121.86(8) . . ?
C4_1 C3_1 C2_1 120.72(8) . . ?
C4_1 C3_1 H3_1 119.6 . . ?
C2_1 C3_1 H3_1 119.6 . . ?
C5_1 C4_1 C3_1 119.80(8) . . ?
C5_1 C4_1 H4_1 120.1 . . ?
C3_1 C4_1 H4_1 120.1 . . ?
C4_1 C5_1 C6_1 120.06(8) . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C5_1 C6_1 C1_1 121.07(8) . . ?
C5_1 C6_1 C1_6 122.91(8) . . ?
C1_1 C6_1 C1_6 116.00(7) . . ?
C6_2 C1_2 C2_2 114.91(8) . . ?
C6_2 C1_2 Al1_9 120.44(6) . . ?
C2_2 C1_2 Al1_9 124.39(6) . . ?
C3_2 C2_2 C1_2 121.48(8) . . ?
C3_2 C2_2 C1_5 113.26(7) . . ?
C1_2 C2_2 C1_5 125.25(8) . . ?
C4_2 C3_2 C2_2 121.57(8) . . ?
C4_2 C3_2 H3_2 119.2 . . ?
C2_2 C3_2 H3_2 119.2 . . ?
C3_2 C4_2 C5_2 118.54(9) . . ?
C3_2 C4_2 H4_2 120.7 . . ?
C5_2 C4_2 H4_2 120.7 . . ?
C4_2 C5_2 C6_2 120.47(9) . . ?
C4_2 C5_2 H5_2 119.8 . . ?
C6_2 C5_2 H5_2 119.8 . . ?
C5_2 C6_2 C1_2 123.03(8) . . ?
C5_2 C6_2 C1_4 116.36(8) . . ?
C1_2 C6_2 C1_4 120.60(8) . . ?
C2_3 C1_3 C6_3 119.06(8) . . ?
C2_3 C1_3 C2_1 120.42(8) . . ?
C6_3 C1_3 C2_1 120.46(8) . . ?
C3_3 C2_3 C1_3 119.89(8) . . ?
C3_3 C2_3 C8_3 119.10(8) . . ?
C1_3 C2_3 C8_3 121.00(8) . . ?
C4_3 C3_3 C2_3 121.56(9) . . ?
C4_3 C3_3 H3_3 119.2 . . ?
C2_3 C3_3 H3_3 119.2 . . ?
C5_3 C4_3 C3_3 118.15(8) . . ?
C5_3 C4_3 C9_3 121.13(9) . . ?
C3_3 C4_3 C9_3 120.72(9) . . ?
C4_3 C5_3 C6_3 121.79(8) . . ?
C4_3 C5_3 H5_3 119.1 . . ?
C6_3 C5_3 H5_3 119.1 . . ?
C5_3 C6_3 C1_3 119.50(8) . . ?
C5_3 C6_3 C7_3 118.87(8) . . ?
C1_3 C6_3 C7_3 121.61(8) . . ?
C6_3 C7_3 H7A_3 109.5 . . ?
C6_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C6_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C2_3 C8_3 H8A_3 109.5 . . ?
C2_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C2_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C4_3 C9_3 H9A_3 109.5 . . ?
C4_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C4_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C6_4 C1_4 C2_4 119.95(8) . . ?
C6_4 C1_4 C6_2 120.24(8) . . ?
C2_4 C1_4 C6_2 119.79(8) . . ?
C3_4 C2_4 C1_4 119.23(8) . . ?
C3_4 C2_4 C9_4 120.72(9) . . ?
C1_4 C2_4 C9_4 120.04(8) . . ?
C2_4 C3_4 C4_4 121.48(9) . . ?
C2_4 C3_4 H3_4 119.3 . . ?
C4_4 C3_4 H3_4 119.3 . . ?
C5_4 C4_4 C3_4 118.34(9) . . ?
C5_4 C4_4 C8_4 120.78(9) . . ?
C3_4 C4_4 C8_4 120.88(10) . . ?
C4_4 C5_4 C6_4 121.72(9) . . ?
C4_4 C5_4 H5_4 119.1 . . ?
C6_4 C5_4 H5_4 119.1 . . ?
C5_4 C6_4 C1_4 119.07(9) . . ?
C5_4 C6_4 C7_4 119.96(8) . . ?
C1_4 C6_4 C7_4 120.95(8) . . ?
C6_4 C7_4 H7A_4 109.5 . . ?
C6_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C6_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C4_4 C8_4 H8A_4 109.5 . . ?
C4_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C4_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C2_4 C9_4 H9A_4 109.5 . . ?
C2_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C2_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C2_5 C1_5 C6_5 118.70(8) . . ?
C2_5 C1_5 C2_2 120.81(8) . . ?
C6_5 C1_5 C2_2 119.99(8) . . ?
C3_5 C2_5 C1_5 119.76(8) . . ?
C3_5 C2_5 C9_5 118.87(8) . . ?
C1_5 C2_5 C9_5 121.37(8) . . ?
C4_5 C3_5 C2_5 121.95(8) . . ?
C4_5 C3_5 H3_5 119.0 . . ?
C2_5 C3_5 H3_5 119.0 . . ?
C3_5 C4_5 C5_5 117.73(8) . . ?
C3_5 C4_5 C8_5 120.93(9) . . ?
C5_5 C4_5 C8_5 121.32(9) . . ?
C4_5 C5_5 C6_5 121.92(8) . . ?
C4_5 C5_5 H5_5 119.0 . . ?
C6_5 C5_5 H5_5 119.0 . . ?
C5_5 C6_5 C1_5 119.83(8) . . ?
C5_5 C6_5 C7_5 118.57(8) . . ?
C1_5 C6_5 C7_5 121.59(8) . . ?
C6_5 C7_5 H7A_5 109.5 . . ?
C6_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C6_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C4_5 C8_5 H8A_5 109.5 . . ?
C4_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C4_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C2_5 C9_5 H9A_5 109.5 . . ?
C2_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C2_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C2_6 C1_6 C6_1 124.31(8) . . ?
C2_6 C1_6 C6_6 120.49(8) . . ?
C6_1 C1_6 C6_6 115.20(7) . . ?
C1_6 C2_6 C3_6 118.92(8) . . ?
C1_6 C2_6 C8_6 125.21(8) . . ?
C3_6 C2_6 C8_6 115.86(8) . . ?
C4_6 C3_6 C2_6 121.51(8) . . ?
C4_6 C3_6 H3_6 119.2 . . ?
C2_6 C3_6 H3_6 119.2 . . ?
C3_6 C4_6 C5_6 118.78(8) . . ?
C3_6 C4_6 C9_6 121.44(8) . . ?
C5_6 C4_6 C9_6 119.77(8) . . ?
C4_6 C5_6 C6_6 111.34(7) . . ?
C4_6 C5_6 Al1_9 117.72(6) . . ?
C6_6 C5_6 Al1_9 100.93(5) . . ?
C4_6 C5_6 H5_6 108.8 . . ?
C6_6 C5_6 H5_6 108.8 . . ?
Al1_9 C5_6 H5_6 108.8 . . ?
C1_6 C6_6 C7_6 106.22(7) . . ?
C1_6 C6_6 C5_6 109.45(7) . . ?
C7_6 C6_6 C5_6 111.67(7) . . ?
C1_6 C6_6 Al2_9 94.97(5) . . ?
C7_6 C6_6 Al2_9 127.89(6) . . ?
C5_6 C6_6 Al2_9 104.64(5) . . ?
C6_6 C7_6 H7A_6 109.5 . . ?
C6_6 C7_6 H7B_6 109.5 . . ?
H7A_6 C7_6 H7B_6 109.5 . . ?
C6_6 C7_6 H7C_6 109.5 . . ?
H7A_6 C7_6 H7C_6 109.5 . . ?
H7B_6 C7_6 H7C_6 109.5 . . ?
C2_6 C8_6 H8A_6 109.5 . . ?
C2_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
C2_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
C4_6 C9_6 H9A_6 109.5 . . ?
C4_6 C9_6 H9B_6 109.5 . . ?
H9A_6 C9_6 H9B_6 109.5 . . ?
C4_6 C9_6 H9C_6 109.5 . . ?
H9A_6 C9_6 H9C_6 109.5 . . ?
H9B_6 C9_6 H9C_6 109.5 . . ?
C3_7 C1_7 C2_7 120.28(10) 2_677 . ?
C3_7 C1_7 H1_7 119.9 2_677 . ?
C2_7 C1_7 H1_7 119.9 . . ?
C3_7 C2_7 C1_7 119.98(11) . . ?
C3_7 C2_7 H2_7 120.0 . . ?
C1_7 C2_7 H2_7 120.0 . . ?
C2_7 C3_7 C1_7 119.74(11) . 2_677 ?
C2_7 C3_7 H3_7 120.1 . . ?
C1_7 C3_7 H3_7 120.1 2_677 . ?
C6_8 C1_8 C2_8 120.25(11) . . ?
C6_8 C1_8 H1_8 119.9 . . ?
C2_8 C1_8 H1_8 119.9 . . ?
C3_8 C2_8 C1_8 119.67(11) . . ?
C3_8 C2_8 H2_8 120.2 . . ?
C1_8 C2_8 H2_8 120.2 . . ?
C4_8 C3_8 C2_8 120.08(10) . . ?
C4_8 C3_8 H3_8 120.0 . . ?
C2_8 C3_8 H3_8 120.0 . . ?
C3_8 C4_8 C5_8 120.10(11) . . ?
C3_8 C4_8 H4_8 120.0 . . ?
C5_8 C4_8 H4_8 120.0 . . ?
C6_8 C5_8 C4_8 119.82(12) . . ?
C6_8 C5_8 H5_8 120.1 . . ?
C4_8 C5_8 H5_8 120.1 . . ?
C1_8 C6_8 C5_8 120.08(11) . . ?
C1_8 C6_8 H6_8 120.0 . . ?
C5_8 C6_8 H6_8 120.0 . . ?
C1_2 Al1_9 C1_10 100.68(4) . . ?
C1_2 Al1_9 C5_6 126.02(4) . . ?
C1_10 Al1_9 C5_6 105.28(4) . . ?
C1_2 Al1_9 Al2_9 129.10(3) . . ?
C1_10 Al1_9 Al2_9 119.19(3) . . ?
C5_6 Al1_9 Al2_9 74.56(3) . . ?
C1_1 Al2_9 C6_6 91.15(4) . . ?
C1_1 Al2_9 C1_11 106.66(4) . . ?
C6_6 Al2_9 C1_11 124.45(4) . . ?
C1_1 Al2_9 Al1_9 123.15(3) . . ?
C6_6 Al2_9 Al1_9 73.82(3) . . ?
C1_11 Al2_9 Al1_9 127.32(3) . . ?
N5_10 C1_10 N2_10 103.88(8) . . ?
N5_10 C1_10 Al1_9 129.83(6) . . ?
N2_10 C1_10 Al1_9 126.24(7) . . ?
C1_10 N2_10 C3_10 111.76(8) . . ?
C1_10 N2_10 C9_10 124.12(8) . . ?
C3_10 N2_10 C9_10 123.98(8) . . ?
C4_10 C3_10 N2_10 106.16(8) . . ?
C4_10 C3_10 C8_10 130.49(9) . . ?
N2_10 C3_10 C8_10 123.33(9) . . ?
C3_10 C4_10 N5_10 106.34(8) . . ?
C3_10 C4_10 C7_10 130.82(9) . . ?
N5_10 C4_10 C7_10 122.78(8) . . ?
C1_10 N5_10 C4_10 111.86(8) . . ?
C1_10 N5_10 C6_10 124.85(8) . . ?
C4_10 N5_10 C6_10 123.27(8) . . ?
N5_10 C6_10 H6A_10 109.5 . . ?
N5_10 C6_10 H6B_10 109.5 . . ?
H6A_10 C6_10 H6B_10 109.5 . . ?
N5_10 C6_10 H6C_10 109.5 . . ?
H6A_10 C6_10 H6C_10 109.5 . . ?
H6B_10 C6_10 H6C_10 109.5 . . ?
C4_10 C7_10 H7A_10 109.5 . . ?
C4_10 C7_10 H7B_10 109.5 . . ?
H7A_10 C7_10 H7B_10 109.5 . . ?
C4_10 C7_10 H7C_10 109.5 . . ?
H7A_10 C7_10 H7C_10 109.5 . . ?
H7B_10 C7_10 H7C_10 109.5 . . ?
C3_10 C8_10 H8A_10 109.5 . . ?
C3_10 C8_10 H8B_10 109.5 . . ?
H8A_10 C8_10 H8B_10 109.5 . . ?
C3_10 C8_10 H8C_10 109.5 . . ?
H8A_10 C8_10 H8C_10 109.5 . . ?
H8B_10 C8_10 H8C_10 109.5 . . ?
N2_10 C9_10 H9A_10 109.5 . . ?
N2_10 C9_10 H9B_10 109.5 . . ?
H9A_10 C9_10 H9B_10 109.5 . . ?
N2_10 C9_10 H9C_10 109.5 . . ?
H9A_10 C9_10 H9C_10 109.5 . . ?
H9B_10 C9_10 H9C_10 109.5 . . ?
N2_11 C1_11 N5_11 103.71(7) . . ?
N2_11 C1_11 Al2_9 126.50(6) . . ?
N5_11 C1_11 Al2_9 129.76(6) . . ?
C1_11 N2_11 C3_11 111.90(7) . . ?
C1_11 N2_11 C9_11 124.45(7) . . ?
C3_11 N2_11 C9_11 123.64(7) . . ?
C4_11 C3_11 N2_11 106.33(8) . . ?
C4_11 C3_11 C8_11 130.70(8) . . ?
N2_11 C3_11 C8_11 122.93(8) . . ?
C3_11 C4_11 N5_11 105.96(8) . . ?
C3_11 C4_11 C7_11 131.48(9) . . ?
N5_11 C4_11 C7_11 122.56(8) . . ?
C1_11 N5_11 C4_11 112.09(7) . . ?
C1_11 N5_11 C6_11 124.35(8) . . ?
C4_11 N5_11 C6_11 123.41(8) . . ?
N5_11 C6_11 H6A_11 109.5 . . ?
N5_11 C6_11 H6B_11 109.5 . . ?
H6A_11 C6_11 H6B_11 109.5 . . ?
N5_11 C6_11 H6C_11 109.5 . . ?
H6A_11 C6_11 H6C_11 109.5 . . ?
H6B_11 C6_11 H6C_11 109.5 . . ?
C4_11 C7_11 H7A_11 109.5 . . ?
C4_11 C7_11 H7B_11 109.5 . . ?
H7A_11 C7_11 H7B_11 109.5 . . ?
C4_11 C7_11 H7C_11 109.5 . . ?
H7A_11 C7_11 H7C_11 109.5 . . ?
H7B_11 C7_11 H7C_11 109.5 . . ?
C3_11 C8_11 H8A_11 109.5 . . ?
C3_11 C8_11 H8B_11 109.5 . . ?
H8A_11 C8_11 H8B_11 109.5 . . ?
C3_11 C8_11 H8C_11 109.5 . . ?
H8A_11 C8_11 H8C_11 109.5 . . ?
H8B_11 C8_11 H8C_11 109.5 . . ?
N2_11 C9_11 H9A_11 109.5 . . ?
N2_11 C9_11 H9B_11 109.5 . . ?
H9A_11 C9_11 H9B_11 109.5 . . ?
N2_11 C9_11 H9C_11 109.5 . . ?
H9A_11 C9_11 H9C_11 109.5 . . ?
H9B_11 C9_11 H9C_11 109.5 . . ?

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
C6_1 C1_1 C2_1 C3_1 3.60(13) . . . . ?
Al2_9 C1_1 C2_1 C3_1 -170.84(8) . . . . ?
C6_1 C1_1 C2_1 C1_3 -175.97(8) . . . . ?
Al2_9 C1_1 C2_1 C1_3 9.59(14) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.41(14) . . . . ?
C1_3 C2_1 C3_1 C4_1 179.18(9) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.99(15) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.02(14) . . . . ?
C4_1 C5_1 C6_1 C1_1 2.32(13) . . . . ?
C4_1 C5_1 C6_1 C1_6 -179.39(8) . . . . ?
C2_1 C1_1 C6_1 C5_1 -4.57(12) . . . . ?
Al2_9 C1_1 C6_1 C5_1 171.57(7) . . . . ?
C2_1 C1_1 C6_1 C1_6 177.02(7) . . . . ?
Al2_9 C1_1 C6_1 C1_6 -6.84(9) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.51(12) . . . . ?
Al1_9 C1_2 C2_2 C3_2 174.70(7) . . . . ?
C6_2 C1_2 C2_2 C1_5 -177.95(8) . . . . ?
Al1_9 C1_2 C2_2 C1_5 -3.76(12) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.84(14) . . . . ?
C1_5 C2_2 C3_2 C4_2 177.79(9) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.57(15) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.01(16) . . . . ?
C4_2 C5_2 C6_2 C1_2 -0.30(15) . . . . ?
C4_2 C5_2 C6_2 C1_4 -179.73(9) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.05(13) . . . . ?
Al1_9 C1_2 C6_2 C5_2 -174.40(7) . . . . ?
C2_2 C1_2 C6_2 C1_4 179.46(8) . . . . ?
Al1_9 C1_2 C6_2 C1_4 5.01(11) . . . . ?
C3_1 C2_1 C1_3 C2_3 87.52(11) . . . . ?
C1_1 C2_1 C1_3 C2_3 -92.89(11) . . . . ?
C3_1 C2_1 C1_3 C6_3 -89.60(10) . . . . ?
C1_1 C2_1 C1_3 C6_3 89.99(11) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.14(13) . . . . ?
C2_1 C1_3 C2_3 C3_3 -177.30(8) . . . . ?
C6_3 C1_3 C2_3 C8_3 178.91(9) . . . . ?
C2_1 C1_3 C2_3 C8_3 1.75(13) . . . . ?
C1_3 C2_3 C3_3 C4_3 1.65(14) . . . . ?
C8_3 C2_3 C3_3 C4_3 -177.42(9) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1.15(14) . . . . ?
C2_3 C3_3 C4_3 C9_3 179.59(9) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.85(13) . . . . ?
C9_3 C4_3 C5_3 C6_3 178.40(9) . . . . ?
C4_3 C5_3 C6_3 C1_3 2.33(13) . . . . ?
C4_3 C5_3 C6_3 C7_3 -176.18(8) . . . . ?
C2_3 C1_3 C6_3 C5_3 -1.80(13) . . . . ?
C2_1 C1_3 C6_3 C5_3 175.36(8) . . . . ?
C2_3 C1_3 C6_3 C7_3 176.68(8) . . . . ?
C2_1 C1_3 C6_3 C7_3 -6.16(13) . . . . ?
C5_2 C6_2 C1_4 C6_4 -84.92(11) . . . . ?
C1_2 C6_2 C1_4 C6_4 95.63(10) . . . . ?
C5_2 C6_2 C1_4 C2_4 93.28(10) . . . . ?
C1_2 C6_2 C1_4 C2_4 -86.17(11) . . . . ?
C6_4 C1_4 C2_4 C3_4 -4.09(13) . . . . ?
C6_2 C1_4 C2_4 C3_4 177.70(8) . . . . ?
C6_4 C1_4 C2_4 C9_4 174.53(8) . . . . ?
C6_2 C1_4 C2_4 C9_4 -3.67(12) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.13(14) . . . . ?
C9_4 C2_4 C3_4 C4_4 -178.48(9) . . . . ?
C2_4 C3_4 C4_4 C5_4 2.70(14) . . . . ?
C2_4 C3_4 C4_4 C8_4 -178.01(9) . . . . ?
C3_4 C4_4 C5_4 C6_4 -1.62(14) . . . . ?
C8_4 C4_4 C5_4 C6_4 179.09(9) . . . . ?
C4_4 C5_4 C6_4 C1_4 -2.26(14) . . . . ?
C4_4 C5_4 C6_4 C7_4 175.96(9) . . . . ?
C2_4 C1_4 C6_4 C5_4 5.13(13) . . . . ?
C6_2 C1_4 C6_4 C5_4 -176.67(8) . . . . ?
C2_4 C1_4 C6_4 C7_4 -173.07(8) . . . . ?
C6_2 C1_4 C6_4 C7_4 5.12(13) . . . . ?
C3_2 C2_2 C1_5 C2_5 -103.31(10) . . . . ?
C1_2 C2_2 C1_5 C2_5 75.26(11) . . . . ?
C3_2 C2_2 C1_5 C6_5 68.41(11) . . . . ?
C1_2 C2_2 C1_5 C6_5 -113.02(10) . . . . ?
C6_5 C1_5 C2_5 C3_5 -2.24(12) . . . . ?
C2_2 C1_5 C2_5 C3_5 169.59(8) . . . . ?
C6_5 C1_5 C2_5 C9_5 177.20(8) . . . . ?
C2_2 C1_5 C2_5 C9_5 -10.97(12) . . . . ?
C1_5 C2_5 C3_5 C4_5 2.61(13) . . . . ?
C9_5 C2_5 C3_5 C4_5 -176.85(8) . . . . ?
C2_5 C3_5 C4_5 C5_5 -0.03(14) . . . . ?
C2_5 C3_5 C4_5 C8_5 -178.25(9) . . . . ?
C3_5 C4_5 C5_5 C6_5 -2.94(14) . . . . ?
C8_5 C4_5 C5_5 C6_5 175.28(9) . . . . ?
C4_5 C5_5 C6_5 C1_5 3.28(13) . . . . ?
C4_5 C5_5 C6_5 C7_5 -175.36(9) . . . . ?
C2_5 C1_5 C6_5 C5_5 -0.61(12) . . . . ?
C2_2 C1_5 C6_5 C5_5 -172.51(8) . . . . ?
C2_5 C1_5 C6_5 C7_5 177.98(8) . . . . ?
C2_2 C1_5 C6_5 C7_5 6.09(12) . . . . ?
C5_1 C6_1 C1_6 C2_6 40.72(13) . . . . ?
C1_1 C6_1 C1_6 C2_6 -140.91(9) . . . . ?
C5_1 C6_1 C1_6 C6_6 -140.04(8) . . . . ?
C1_1 C6_1 C1_6 C6_6 38.33(10) . . . . ?
C6_1 C1_6 C2_6 C3_6 -175.37(8) . . . . ?
C6_6 C1_6 C2_6 C3_6 5.43(13) . . . . ?
C6_1 C1_6 C2_6 C8_6 5.33(14) . . . . ?
C6_6 C1_6 C2_6 C8_6 -173.87(8) . . . . ?
C1_6 C2_6 C3_6 C4_6 -19.22(13) . . . . ?
C8_6 C2_6 C3_6 C4_6 160.15(9) . . . . ?
C2_6 C3_6 C4_6 C5_6 -5.14(13) . . . . ?
C2_6 C3_6 C4_6 C9_6 174.29(8) . . . . ?
C3_6 C4_6 C5_6 C6_6 39.30(11) . . . . ?
C9_6 C4_6 C5_6 C6_6 -140.14(8) . . . . ?
C3_6 C4_6 C5_6 Al1_9 -76.49(10) . . . . ?
C9_6 C4_6 C5_6 Al1_9 104.07(9) . . . . ?
C2_6 C1_6 C6_6 C7_6 -93.02(9) . . . . ?
C6_1 C1_6 C6_6 C7_6 87.71(8) . . . . ?
C2_6 C1_6 C6_6 C5_6 27.69(11) . . . . ?
C6_1 C1_6 C6_6 C5_6 -151.58(7) . . . . ?
C2_6 C1_6 C6_6 Al2_9 135.13(8) . . . . ?
C6_1 C1_6 C6_6 Al2_9 -44.14(7) . . . . ?
C4_6 C5_6 C6_6 C1_6 -48.46(9) . . . . ?
Al1_9 C5_6 C6_6 C1_6 77.27(7) . . . . ?
C4_6 C5_6 C6_6 C7_6 68.87(9) . . . . ?
Al1_9 C5_6 C6_6 C7_6 -165.39(6) . . . . ?
C4_6 C5_6 C6_6 Al2_9 -149.24(6) . . . . ?
Al1_9 C5_6 C6_6 Al2_9 -23.51(6) . . . . ?
C3_7 C1_7 C2_7 C3_7 -0.15(18) 2_677 . . . ?
C1_7 C2_7 C3_7 C1_7 0.15(18) . . . 2_677 ?
C6_8 C1_8 C2_8 C3_8 0.77(18) . . . . ?
C1_8 C2_8 C3_8 C4_8 -0.43(17) . . . . ?
C2_8 C3_8 C4_8 C5_8 -0.13(17) . . . . ?
C3_8 C4_8 C5_8 C6_8 0.36(18) . . . . ?
C2_8 C1_8 C6_8 C5_8 -0.54(19) . . . . ?
C4_8 C5_8 C6_8 C1_8 -0.03(19) . . . . ?
N5_10 C1_10 N2_10 C3_10 0.47(10) . . . . ?
Al1_9 C1_10 N2_10 C3_10 -177.12(6) . . . . ?
N5_10 C1_10 N2_10 C9_10 -175.32(8) . . . . ?
Al1_9 C1_10 N2_10 C9_10 7.10(13) . . . . ?
C1_10 N2_10 C3_10 C4_10 0.14(10) . . . . ?
C9_10 N2_10 C3_10 C4_10 175.93(8) . . . . ?
C1_10 N2_10 C3_10 C8_10 178.36(9) . . . . ?
C9_10 N2_10 C3_10 C8_10 -5.85(14) . . . . ?
N2_10 C3_10 C4_10 N5_10 -0.68(10) . . . . ?
C8_10 C3_10 C4_10 N5_10 -178.72(10) . . . . ?
N2_10 C3_10 C4_10 C7_10 176.38(10) . . . . ?
C8_10 C3_10 C4_10 C7_10 -1.67(18) . . . . ?
N2_10 C1_10 N5_10 C4_10 -0.92(10) . . . . ?
Al1_9 C1_10 N5_10 C4_10 176.55(7) . . . . ?
N2_10 C1_10 N5_10 C6_10 177.45(8) . . . . ?
Al1_9 C1_10 N5_10 C6_10 -5.08(13) . . . . ?
C3_10 C4_10 N5_10 C1_10 1.03(10) . . . . ?
C7_10 C4_10 N5_10 C1_10 -176.32(9) . . . . ?
C3_10 C4_10 N5_10 C6_10 -177.37(8) . . . . ?
C7_10 C4_10 N5_10 C6_10 5.28(14) . . . . ?
N5_11 C1_11 N2_11 C3_11 -0.35(10) . . . . ?
Al2_9 C1_11 N2_11 C3_11 -178.72(6) . . . . ?
N5_11 C1_11 N2_11 C9_11 178.55(8) . . . . ?
Al2_9 C1_11 N2_11 C9_11 0.18(12) . . . . ?
C1_11 N2_11 C3_11 C4_11 0.59(10) . . . . ?
C9_11 N2_11 C3_11 C4_11 -178.32(8) . . . . ?
C1_11 N2_11 C3_11 C8_11 -177.41(8) . . . . ?
C9_11 N2_11 C3_11 C8_11 3.68(13) . . . . ?
N2_11 C3_11 C4_11 N5_11 -0.56(10) . . . . ?
C8_11 C3_11 C4_11 N5_11 177.22(10) . . . . ?
N2_11 C3_11 C4_11 C7_11 179.21(11) . . . . ?
C8_11 C3_11 C4_11 C7_11 -3.01(18) . . . . ?
N2_11 C1_11 N5_11 C4_11 -0.02(10) . . . . ?
Al2_9 C1_11 N5_11 C4_11 178.28(7) . . . . ?
N2_11 C1_11 N5_11 C6_11 175.74(9) . . . . ?
Al2_9 C1_11 N5_11 C6_11 -5.96(14) . . . . ?
C3_11 C4_11 N5_11 C1_11 0.37(11) . . . . ?
C7_11 C4_11 N5_11 C1_11 -179.42(9) . . . . ?
C3_11 C4_11 N5_11 C6_11 -175.43(9) . . . . ?
C7_11 C4_11 N5_11 C6_11 4.77(15) . . . . ?

_refine_diff_density_max         0.487
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_MaHa139_DeDh_a
_database_code_depnum_ccdc_archive 'CCDC 2107370'
loop_
_audit_author_name
_audit_author_address
'Marcel Harterich'
; Institut fuer Anorganische Chemie    Universitaet Wuerzburg    Am Hubland    
Germany
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2u (K.Radacki, 2005-21)'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H74 Al2 N4, C6 H14'
_chemical_formula_sum            'C68 H88 Al2 N4'
_chemical_formula_weight         1015.38

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'
N N 0.0311 0.0180 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.88400(10)
_cell_length_b                   15.41410(10)
_cell_length_c                   18.41380(10)
_cell_angle_alpha                112.4900(10)
_cell_angle_beta                 90.8700(10)
_cell_angle_gamma                105.4900(10)
_cell_volume                     2977.13(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    83611
_cell_measurement_theta_min      2.6050
_cell_measurement_theta_max      74.8970


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             1100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.081
_exptl_absorpt_coefficient_mu    0.759
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82974
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020) Empirical 
absorption correction using spherical harmonics, implemented in SCALE3 
ABSPACK scaling algorithm.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 -1 0.0478
0 -2 1 0.0519
0 2 -1 0.0865
-2 -2 -1 0.0613
1 1 1 0.0639
0 0 1 0.0556
0 0 -1 0.0250
1 0 0 0.0463
-1 0 0 0.0557
1 1 -1 0.0754
-2 0 1 0.0587

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
 --------------------------------------------------------------------------
   1  ω     16.00  41.00   0.50    0.21    --    6.00  65.00-138.09   50
   2  ω     12.00  37.00   0.50    0.21    --    2.00  65.00 -45.24   50
   3  ω     17.00  42.00   0.50    0.21    --    6.00  63.00 -51.58   50
   4  ω     17.00  42.00   0.50    0.21    --    6.00  63.00  19.75   50
   5  ω     21.00  46.00   0.50    0.21    --   10.00  62.00 -97.88   50
   6  ω     16.00  41.00   0.50    0.21    --    6.00  65.00  86.61   50
   7  ω     25.00  50.00   0.50    0.21    --   14.00  61.00 106.73   50
   8  ω     12.00  37.00   0.50    0.21    --    2.00  65.00 132.38   50
   9  ω     16.00  41.00   0.50    0.21    --    6.00  65.00 177.12   50
  10  ω     25.00  50.00   0.50    0.21    --   14.00  61.00  54.86   50
  11  ω     30.00  55.00   0.50    0.21    --   18.00  60.00  11.46   50
  12  ω     30.00  55.00   0.50    0.21    --   18.00  60.00 -15.51   50
  13  ω     30.00  55.00   0.50    0.21    --   18.00  60.00 -68.10   50
  14  ω     30.00  55.00   0.50    0.21    --   18.00  60.00-153.59   50
  15  ω     34.00  59.00   0.50    0.21    --   22.00  59.00-135.25   50
  16  ω     34.00  59.00   0.50    0.21    --   22.00  59.00-174.04   50
  17  ω     30.00  55.00   0.50    0.21    --   18.00  60.00-107.62   50
  18  ω     34.00  59.00   0.50    0.21    --   22.00  59.00 -93.68   50
  19  ω     34.00  59.00   0.50    0.21    --   22.00  59.00 -41.43   50
  20  ω     34.00  59.00   0.50    0.21    --   22.00  59.00  52.25   50
  21  ω     34.00  59.00   0.50    0.21    --   22.00  58.00   2.64   50
  22  ω     30.00  55.00   0.50    0.21    --   18.00  59.00  74.24   50
  23  ω     34.00  59.00   0.50    0.21    --   22.00  58.00 160.26   50
  24  ω     30.00  55.00   0.50    0.21    --   18.00  58.00 173.17   50
  25  ω     34.00  59.00   0.50    0.21    --   22.00  59.00 128.14   50
  26  ω     47.00  72.00   0.50    0.21    --   34.00  52.00  28.93   50
  27  ω     34.00  59.00   0.50    0.21    --   22.00  57.00 -21.43   50
  28  ω     51.00  76.00   0.50    0.21    --   38.00  52.00 -24.86   50
  29  ω     55.00  80.00   0.50    0.21    --   42.00  52.00 -54.71   50
  30  ω     47.00  72.00   0.50    0.21    --   34.00  52.00 -88.21   50
  31  ω     63.00  88.00   0.50    0.21    --   50.00  52.00-116.51   50
  32  ω     51.00  76.00   0.50    0.21    --   38.00  52.00 -76.80   50
  33  ω     59.00  84.00   0.50    0.21    --   46.00  52.00 -75.74   50
  34  ω     59.00  84.00   0.50    0.21    --   46.00  52.00 -50.53   50
  35  ω     52.00  77.00   0.50    0.21    --   38.00  51.00  12.32   50
  36  ω     59.00  84.00   0.50    0.21    --   46.00  52.00  51.94   50
  37  ω     52.00  77.00   0.50    0.21    --   38.00  51.00 135.27   50
  38  ω     38.00  80.00   0.50    0.21    --   85.25-134.00 126.99   84
  39  ω     74.00 100.00   0.50    0.21    --   82.33-115.00 -57.00   52
  40  ω     36.00  62.00   0.50    0.21    --   82.33-115.00 -57.00   52
  41  ω     35.00  60.00   0.50    0.21    --   71.56-115.00 -57.00   50
  42  ω     22.00  48.00   0.50    0.21    --   58.98-126.00-150.00   52
  43  ω     46.00 100.00   0.50    0.21    --   82.33-112.00-120.00  108
  44  ω     15.00  46.00   0.50    0.21    --   58.98-115.00 -57.00   62
  45  ω     34.00  99.00   0.50    0.21    --   82.33-112.00 -30.00  130
  46  ω     39.00 100.00   0.50    0.21    --   82.33-112.00   0.00  122
  47  ω     34.00  99.00   0.50    0.21    --   82.33-112.00  30.00  130
  48  ω     34.00  99.00   0.50    0.21    --   82.33-112.00 120.00  130
  49  ω     37.00 100.00   0.50    0.21    --   82.33-112.00 150.00  126
  50  ω     37.00 100.00   0.50    0.21    --   82.33-112.00  90.00  126
  51  ω     16.00  55.00   0.50    0.21    --   58.98 -95.00 150.00   78
  52  ω     40.00  85.00   0.50    0.21    --   82.33 -95.00 150.00   90
  53  ω     37.00 100.00   0.50    0.21    --   82.33-112.00  60.00  126
  54  ω     16.00  41.00   0.50    0.21    --   58.98 -95.00  30.00   50
  55  ω     16.00  44.00   0.50    0.21    --   58.98 -95.00-150.00   56
  56  ω     53.00 100.00   0.50    0.21    --   82.33-112.00-150.00   94
  57  ω    101.00 131.00   0.50    0.21    --   82.33  15.00-150.00   60
  58  ω     99.00 132.00   0.50    0.21    --   85.25  54.00-153.25   66
  59  ω     78.00 133.00   0.50    0.21    --   82.33  15.00  30.00  110
  60  ω    109.00 135.00   0.50    0.21    --   85.25  33.00 101.44   52
  61  ω     98.00 126.00   0.50    0.21    --   85.25  59.00  51.06   56
  62  ω    106.00 132.00   0.50    0.21    --   85.25 109.00  27.71   52
  63  ω    105.00 131.00   0.50    0.21    --   85.25 112.00 104.68   52
  64  ω    107.00 133.00   0.50    0.21    --   85.25 110.00-177.60   52
  65  ω    -36.00 -11.00   0.50    0.21    --  -10.00 121.00 105.98   50
  66  ω    -34.00  -9.00   0.50    0.21    --  -18.00 107.00 -12.00   50
  67  ω     -5.00  20.00   0.50    0.21    --  -10.00  77.00 -26.29   50
  68  ω    -83.00 -33.00   0.50    0.21    --  -79.50 133.00 168.18  100
  69  ω   -101.00 -32.00   0.50    0.21    --  -79.50 130.00 102.15  138
  70  ω    -61.00 -32.00   0.50    0.21    --  -79.50 124.00 121.41   58
  71  ω   -101.00 -32.00   0.50    0.21    --  -79.50 129.00 -23.88  138
  72  ω    -72.00 -21.00   0.50    0.21    --  -69.81 115.00  31.00  102
  73  ω    -94.00 -53.00   0.50    0.21    --  -76.36 115.00  31.00   82
  74  ω    -42.00 -16.00   0.50    0.21    --  -60.22 115.00  31.00   52
  75  ω    -67.00 -36.00   0.50    0.21    --  -79.50 128.00 -55.03   62
  76  ω    -68.00 -32.00   0.50    0.21    --  -79.50 122.00 -88.77   72
  77  ω    -69.00 -32.00   0.50    0.21    --  -79.50 126.00-171.64   74
  78  ω   -100.00 -37.00   0.50    0.21    --  -79.50 112.00-148.78  126
  79  ω    -87.00 -36.00   0.50    0.21    --  -79.50 100.00-114.21  102
  80  ω    -94.00 -38.00   0.50    0.21    --  -79.50 106.00 -55.76  112
  81  ω    -61.00 -32.00   0.50    0.21    --  -79.50 109.00 152.10   58
  82  ω    -97.00 -72.00   0.50    0.21    --  -79.50 109.00 152.10   50
  83  ω    -89.00 -64.00   0.50    0.21    --  -50.00 -47.00 127.57   50
  84  ω    -78.00 -52.00   0.50    0.21    --  -38.00 -52.00 158.03   52
  85  ω    -76.00 -50.00   0.50    0.21    --  -30.00 -52.00 131.77   52
  86  ω    -81.00 -55.00   0.50    0.21    --  -42.00 -52.00  36.51   52
  87  ω    -65.00 -39.00   0.50    0.21    --  -26.00 -52.00   7.35   52
  88  ω    -76.00 -51.00   0.50    0.21    --  -38.00 -51.00   4.37   50
  89  ω    -79.00 -53.00   0.50    0.21    --  -38.00 -52.00  -7.27   52
  90  ω    -93.00 -67.00   0.50    0.21    --  -50.00 -52.00-171.17   52
  91  ω    -80.00 -55.00   0.50    0.21    --  -42.00 -51.00-164.91   50
  92  ω    -72.00 -46.00   0.50    0.21    --  -30.00 -49.00-136.14   52
  93  ω    -78.00 -52.00   0.50    0.21    --  -38.00 -50.00 -88.81   52
  94  ω    -75.00 -49.00   0.50    0.21    --  -34.00 -51.00 -29.78   52
  95  ω    -71.00 -45.00   0.50    0.21    --  -30.00 -49.00  35.46   52
  96  ω    -69.00 -44.00   0.50    0.21    --  -30.00 -49.00  72.51   50
  97  ω    -71.00 -45.00   0.50    0.21    --  -30.00 -48.00  92.24   52
  98  ω    -82.00 -56.00   0.50    0.21    --  -42.00 -49.00 148.96   52
  99  ω   -120.00 -94.00   0.50    0.21    --  -79.50 -64.00 -23.53   52
 100  ω   -122.00 -94.00   0.50    0.21    --  -79.50 -64.00 -35.43   56
 101  ω   -122.00 -92.00   0.50    0.21    --  -79.50 -63.00 -96.04   60
 102  ω   -118.00 -92.00   0.50    0.21    --  -79.50 -63.00-176.97   52
 103  ω   -118.00 -92.00   0.50    0.21    --  -79.50 -63.00-162.82   52
 104  ω   -122.00 -90.00   0.50    0.21    --  -79.50 -62.00 -82.89   64
 105  ω   -117.00 -92.00   0.50    0.21    --  -79.50 -63.00  20.57   50
 106  ω   -123.00 -92.00   0.50    0.21    --  -79.50 -63.00  12.93   62
 107  ω   -124.00 -90.00   0.50    0.21    --  -79.50 -62.00  65.08   68
 108  ω   -117.00 -91.00   0.50    0.21    --  -79.50 -62.00 159.88   52
 109  ω   -115.00 -90.00   0.50    0.21    --  -79.50 -62.00 166.29   50
 110  ω   -120.00 -91.00   0.50    0.21    --  -79.50 -62.00 146.75   58
 111  ω   -120.00 -94.00   0.50    0.21    --  -79.50 -64.00 136.45   52
 112  ω   -124.00 -89.00   0.50    0.21    --  -78.00 -61.00  -4.54   70
 113  ω   -116.00 -91.00   0.50    0.21    --  -79.50 -60.00 -23.44   50
 114  ω   -114.00 -89.00   0.50    0.21    --  -78.00 -60.00  22.97   50
 115  ω   -125.00 -91.00   0.50    0.21    --  -79.50 -60.00 -11.18   68
 116  ω   -114.00 -89.00   0.50    0.21    --  -78.00 -61.00-135.84   50
 117  ω   -115.00 -89.00   0.50    0.21    --  -78.00 -61.00-148.24   52
 118  ω   -113.00 -87.00   0.50    0.21    --  -74.00 -60.00-169.63   52
 119  ω   -124.00 -91.00   0.50    0.21    --  -79.50 -61.00-138.54   66
 120  ω   -118.00 -92.00   0.50    0.21    --  -79.50 -60.00 -18.76   52
 121  ω   -115.00 -89.00   0.50    0.21    --  -78.00 -60.00 114.45   52
 122  ω   -119.00 -93.00   0.50    0.21    --  -79.50 -60.00 111.78   52
 123  ω   -113.00 -87.00   0.50    0.21    --  -74.00 -60.00 135.88   52
 124  ω   -116.00 -91.00   0.50    0.21    --  -79.50 -60.00 133.98   50
 125  ω   -117.00 -91.00   0.50    0.21    --  -79.50 -60.00  90.76   52
 126  ω   -121.00 -89.00   0.50    0.21    --  -78.00 -60.00  72.18   64
 127  ω   -125.00 -91.00   0.50    0.21    --  -79.50 -60.00 -65.28   68
 128  ω   -122.00 -91.00   0.50    0.21    --  -79.50 -60.00-115.07   62
 129  ω   -118.00 -92.00   0.50    0.21    --  -79.50 -60.00-176.55   52
 130  ω   -117.00 -91.00   0.50    0.21    --  -79.50 -59.00-157.48   52
 131  ω   -111.00 -86.00   0.50    0.21    --  -74.00 -59.00-131.83   50
 132  ω   -116.00 -90.00   0.50    0.21    --  -78.00 -59.00 -95.79   52
 133  ω   -117.00 -91.00   0.50    0.21    --  -79.50 -59.00 -56.12   52
 134  ω   -112.00 -86.00   0.50    0.21    --  -74.00 -58.00 -35.68   52
 135  ω   -125.00 -90.00   0.50    0.21    --  -78.00 -58.00  30.72   70
 136  ω   -118.00 -92.00   0.50    0.21    --  -79.50 -57.00  41.45   52
 137  ω   -126.00 -92.00   0.50    0.21    --  -79.50 -57.00  45.68   68
 138  ω   -121.00 -93.00   0.50    0.21    --  -79.50 -58.00  82.79   56
 139  ω   -116.00 -91.00   0.50    0.21    --  -79.50 -59.00  98.59   50
 140  ω   -116.00 -90.00   0.50    0.21    --  -78.00 -58.00 146.88   52
 141  ω   -110.00 -84.00   0.50    0.21    --  -70.00 -57.00  97.19   52
 142  ω   -120.00 -92.00   0.50    0.21    --  -79.50 -57.00 172.14   56
 143  ω   -112.00 -86.00   0.50    0.21    --  -74.00 -57.00  47.60   52
 144  ω   -114.00 -88.00   0.50    0.21    --  -74.00 -55.00  91.22   52
 145  ω   -116.00 -87.00   0.50    0.21    --  -74.00 -57.00 -46.95   58
 146  ω   -123.00 -96.00   0.50    0.21    --  -79.50 -57.00 -51.91   54
 147  ω   -126.00 -92.00   0.50    0.21    --  -79.50 -53.00-131.97   68
 148  ω   -121.00 -87.00   0.50    0.21    --  -74.00 -56.00 -76.79   68
 149  ω   -113.00 -84.00   0.50    0.21    --  -70.00 -55.00 -65.17   58
 150  ω    -97.00 -71.00   0.50    0.21    --  -58.00 -52.00 -71.11   52
 151  ω    -92.00 -67.00   0.50    0.21    --  -54.00 -52.00  65.18   50
 152  ω    -95.00 -69.00   0.50    0.21    --  -54.00 -52.00  97.87   52
 153  ω   -110.00 -84.00   0.50    0.21    --  -70.00 -55.00 118.64   52
 154  ω    -94.00 -68.00   0.50    0.21    --  -54.00 -52.00 174.14   52
 155  ω    -96.00 -71.00   0.50    0.21    --  -58.00 -52.00  42.76   50
 156  ω    -92.00 -67.00   0.50    0.21    --  -54.00 -52.00 127.00   50
 157  ω    -93.00 -67.00   0.50    0.21    --  -54.00 -52.00 113.99   52
 158  ω    -98.00 -72.00   0.50    0.21    --  -58.00 -51.00  84.87   52
 159  ω    -96.00 -71.00   0.50    0.21    --  -58.00 -52.00 -12.43   50
 160  ω    -97.00 -71.00   0.50    0.21    --  -58.00 -51.00 -24.68   52
 161  ω    -96.00 -71.00   0.50    0.21    --  -58.00 -52.00-143.29   50
 162  ω    -96.00 -71.00   0.50    0.21    --  -58.00 -51.00-110.20   50
 163  ω   -101.00 -75.00   0.50    0.21    --  -62.00 -52.00 -42.62   52
 164  ω    -97.00 -72.00   0.50    0.21    --  -58.00 -50.00 -37.33   50
 165  ω   -102.00 -76.00   0.50    0.21    --  -62.00 -51.00  20.86   52
 166  ω   -101.00 -71.00   0.50    0.21    --  -58.00 -51.00 152.87   60
 167  ω   -100.00 -74.00   0.50    0.21    --  -58.00 -50.00 165.51   52
 168  ω    -98.00 -72.00   0.50    0.21    --  -58.00 -50.00  -3.96   52
 169  ω    -97.00 -72.00   0.50    0.21    --  -58.00 -50.00 -90.15   50
 170  ω    -94.00 -68.00   0.50    0.21    --  -54.00 -48.00 -68.41   52
 171  ω    -98.00 -72.00   0.50    0.21    --  -58.00 -49.00-129.44   52
 172  ω   -128.00-102.00   0.50    0.21    --  -79.50-117.00-117.75   52
 173  ω   -124.00 -91.00   0.50    0.21    --  -79.50-140.00 -45.52   66
 174  ω   -126.00 -97.00   0.50    0.21    --  -79.50-130.00 -27.25   58
 175  ω   -128.00-103.00   0.50    0.21    --  -79.50-119.00 -20.59   50
 176  ω   -126.00 -93.00   0.50    0.21    --  -79.50-133.00  10.27   66
 177  ω   -128.00 -99.00   0.50    0.21    --  -79.50-120.00 150.71   58
 178  ω   -121.00 -90.00   0.50    0.21    --  -79.50-138.00  92.03   62
 179  ω   -128.00 -98.00   0.50    0.21    --  -79.50-118.00 170.65   60
 180  ω   -126.00 -98.00   0.50    0.21    --  -79.50-136.00  79.84   56
 181  ω   -128.00-103.00   0.50    0.21    --  -79.50-118.00 -11.27   50
 182  ω   -123.00 -96.00   0.50    0.21    --  -79.50-118.00-161.91   54

;

_diffrn_measurement_method       'ω scans'
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            129644
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.620
_diffrn_reflns_theta_max         74.804
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11861
_reflns_number_gt                10366
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0618P)²+1.2026P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11861
_refine_ls_number_parameters     688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_1 Al 0.61885(3) 0.15714(3) 0.20980(2) 0.01822(10) Uani 1 1 d . . . . .
Al2_1 Al 0.68918(4) 0.21519(3) 0.36105(2) 0.02021(10) Uani 1 1 d . . . . .
H2_1 H 0.7492 0.2806 0.3758 0.024 Uiso 1 1 calc R U . . .
N1_2 N 0.46403(11) 0.23107(9) 0.12186(7) 0.0243(3) Uani 1 1 d . . . . .
C2_2 C 0.53893(12) 0.25030(10) 0.18600(8) 0.0207(3) Uani 1 1 d . . . . .
N3_2 N 0.55225(11) 0.34608(9) 0.23194(7) 0.0237(3) Uani 1 1 d . . . . .
C4_2 C 0.48774(14) 0.38614(12) 0.19665(10) 0.0298(3) Uani 1 1 d . . . . .
C5_2 C 0.43242(14) 0.31349(12) 0.12663(10) 0.0300(3) Uani 1 1 d . . . . .
C6_2 C 0.41642(15) 0.13477(12) 0.05676(9) 0.0322(3) Uani 1 1 d . . . . .
H6A_2 H 0.3755 0.1416 0.0135 0.048 Uiso 1 1 calc R U . . .
H6B_2 H 0.3609 0.0909 0.0755 0.048 Uiso 1 1 calc R U . . .
H6C_2 H 0.4809 0.1072 0.0375 0.048 Uiso 1 1 calc R U . . .
C7_2 C 0.62857(14) 0.40181(11) 0.30740(9) 0.0311(3) Uani 1 1 d . . . . .
H7A_2 H 0.7090 0.4279 0.2978 0.047 Uiso 1 1 calc R U . . .
H7B_2 H 0.6284 0.3587 0.3351 0.047 Uiso 1 1 calc R U . . .
H7C_2 H 0.5996 0.4563 0.3401 0.047 Uiso 1 1 calc R U . . .
C8_2 C 0.48621(18) 0.49036(13) 0.23500(13) 0.0441(4) Uani 1 1 d . . . . .
H8A_2 H 0.5664 0.5343 0.2438 0.066 Uiso 1 1 calc R U . . .
H8B_2 H 0.4557 0.5017 0.2859 0.066 Uiso 1 1 calc R U . . .
H8C_2 H 0.4355 0.5034 0.2004 0.066 Uiso 1 1 calc R U . . .
C9_2 C 0.35699(17) 0.31466(16) 0.06161(12) 0.0445(4) Uani 1 1 d . . . . .
H9A_2 H 0.3916 0.2934 0.0121 0.067 Uiso 1 1 calc R U . . .
H9B_2 H 0.3521 0.3814 0.0753 0.067 Uiso 1 1 calc R U . . .
H9C_2 H 0.2778 0.2699 0.0547 0.067 Uiso 1 1 calc R U . . .
N1_3 N 0.74615(11) 0.03856(9) 0.38104(7) 0.0245(3) Uani 1 1 d . . . . .
C2_3 C 0.78475(13) 0.12491(11) 0.37290(8) 0.0233(3) Uani 1 1 d . . . . .
N3_3 N 0.90236(11) 0.13924(9) 0.37148(7) 0.0253(3) Uani 1 1 d . . . . .
C4_3 C 0.93654(14) 0.06330(12) 0.37927(9) 0.0278(3) Uani 1 1 d . . . . .
C5_3 C 0.83817(14) -0.00048(12) 0.38491(9) 0.0280(3) Uani 1 1 d . . . . .
C6_3 C 0.62329(13) -0.01022(11) 0.38143(9) 0.0287(3) Uani 1 1 d . . . . .
H6A_3 H 0.5875 -0.0556 0.3272 0.043 Uiso 1 1 calc R U . . .
H6B_3 H 0.5811 0.0390 0.4022 0.043 Uiso 1 1 calc R U . . .
H6C_3 H 0.6185 -0.0469 0.4151 0.043 Uiso 1 1 calc R U . . .
C7_3 C 0.98340(15) 0.22171(13) 0.36078(10) 0.0338(4) Uani 1 1 d . . . . .
H7A_3 H 0.9941 0.2024 0.3047 0.051 Uiso 1 1 calc R U . . .
H7B_3 H 1.0596 0.2406 0.3926 0.051 Uiso 1 1 calc R U . . .
H7C_3 H 0.9510 0.2775 0.3779 0.051 Uiso 1 1 calc R U . . .
C8_3 C 1.06170(15) 0.06213(14) 0.38171(11) 0.0362(4) Uani 1 1 d . . . . .
H8A_3 H 1.0659 0.0003 0.3835 0.054 Uiso 1 1 calc R U . . .
H8B_3 H 1.1086 0.1175 0.4290 0.054 Uiso 1 1 calc R U . . .
H8C_3 H 1.0928 0.0678 0.3342 0.054 Uiso 1 1 calc R U . . .
C9_3 C 0.81991(16) -0.09582(13) 0.39250(12) 0.0390(4) Uani 1 1 d . . . . .
H9A_3 H 0.7661 -0.1485 0.3468 0.059 Uiso 1 1 calc R U . . .
H9B_3 H 0.7859 -0.0924 0.4413 0.059 Uiso 1 1 calc R U . . .
H9C_3 H 0.8957 -0.1094 0.3944 0.059 Uiso 1 1 calc R U . . .
C1_4 C 0.75401(12) 0.14553(10) 0.14274(8) 0.0197(3) Uani 1 1 d . . . . .
C2_4 C 0.81695(12) 0.21039(10) 0.10990(8) 0.0216(3) Uani 1 1 d . . . . .
C3_4 C 0.88924(13) 0.18194(11) 0.05130(8) 0.0251(3) Uani 1 1 d . . . . .
H3_4 H 0.9302 0.2273 0.0305 0.030 Uiso 1 1 calc R U . . .
C4_4 C 0.90159(13) 0.08827(11) 0.02342(8) 0.0255(3) Uani 1 1 d . . . . .
H4_4 H 0.9486 0.0685 -0.0176 0.031 Uiso 1 1 calc R U . . .
C5_4 C 0.84456(12) 0.02394(10) 0.05600(8) 0.0227(3) Uani 1 1 d . . . . .
H5_4 H 0.8538 -0.0400 0.0376 0.027 Uiso 1 1 calc R U . . .
C6_4 C 0.77337(12) 0.05133(10) 0.11565(8) 0.0200(3) Uani 1 1 d . . . . .
C1_5 C 0.81004(13) 0.31356(10) 0.13448(8) 0.0224(3) Uani 1 1 d . . . . .
C2_5 C 0.88103(13) 0.38955(11) 0.20285(8) 0.0239(3) Uani 1 1 d . . . . .
C3_5 C 0.88044(14) 0.48616(11) 0.22223(9) 0.0279(3) Uani 1 1 d . . . . .
H3_5 H 0.9299 0.5371 0.2679 0.033 Uiso 1 1 calc R U . . .
C4_5 C 0.80948(14) 0.50987(11) 0.17654(10) 0.0305(3) Uani 1 1 d . . . . .
C5_5 C 0.74093(14) 0.43459(12) 0.10881(10) 0.0299(3) Uani 1 1 d . . . . .
H5_5 H 0.6919 0.4497 0.0770 0.036 Uiso 1 1 calc R U . . .
C6_5 C 0.74175(13) 0.33730(11) 0.08587(9) 0.0257(3) Uani 1 1 d . . . . .
C7_5 C 0.96085(14) 0.36877(12) 0.25429(9) 0.0299(3) Uani 1 1 d . . . . .
H7A_5 H 0.9986 0.3211 0.2207 0.045 Uiso 1 1 calc R U . . .
H7B_5 H 0.9145 0.3418 0.2885 0.045 Uiso 1 1 calc R U . . .
H7C_5 H 1.0214 0.4299 0.2872 0.045 Uiso 1 1 calc R U . . .
C8_5 C 0.80905(17) 0.61539(13) 0.20008(12) 0.0412(4) Uani 1 1 d . . . . .
H8A_5 H 0.7886 0.6252 0.1526 0.062 Uiso 1 1 calc R U . . .
H8B_5 H 0.8874 0.6598 0.2262 0.062 Uiso 1 1 calc R U . . .
H8C_5 H 0.7509 0.6293 0.2367 0.062 Uiso 1 1 calc R U . . .
C9_5 C 0.67324(15) 0.26070(13) 0.00787(9) 0.0329(3) Uani 1 1 d . . . . .
H9A_5 H 0.7231 0.2579 -0.0344 0.049 Uiso 1 1 calc R U . . .
H9B_5 H 0.6035 0.2780 -0.0037 0.049 Uiso 1 1 calc R U . . .
H9C_5 H 0.6487 0.1964 0.0110 0.049 Uiso 1 1 calc R U . . .
C1_6 C 0.71405(12) -0.02542(10) 0.14558(8) 0.0207(3) Uani 1 1 d . . . . .
C2_6 C 0.77670(13) -0.08182(10) 0.16398(8) 0.0238(3) Uani 1 1 d . . . . .
C3_6 C 0.71582(14) -0.16248(11) 0.18004(9) 0.0277(3) Uani 1 1 d . . . . .
H3_6 H 0.7587 -0.2005 0.1916 0.033 Uiso 1 1 calc R U . . .
C4_6 C 0.59459(14) -0.18825(11) 0.17947(9) 0.0276(3) Uani 1 1 d . . . . .
C5_6 C 0.53474(13) -0.12816(10) 0.16652(8) 0.0241(3) Uani 1 1 d . . . . .
H5_6 H 0.4523 -0.1430 0.1688 0.029 Uiso 1 1 calc R U . . .
C6_6 C 0.59100(13) -0.04687(10) 0.15037(8) 0.0210(3) Uani 1 1 d . . . . .
C7_6 C 0.90945(14) -0.05833(12) 0.17047(10) 0.0300(3) Uani 1 1 d . . . . .
H7A_6 H 0.9317 -0.0979 0.1202 0.045 Uiso 1 1 calc R U . . .
H7B_6 H 0.9381 -0.0735 0.2130 0.045 Uiso 1 1 calc R U . . .
H7C_6 H 0.9445 0.0116 0.1824 0.045 Uiso 1 1 calc R U . . .
C8_6 C 0.52870(16) -0.27794(12) 0.19303(11) 0.0381(4) Uani 1 1 d . . . . .
H8A_6 H 0.4719 -0.3236 0.1461 0.057 Uiso 1 1 calc R U . . .
H8B_6 H 0.4869 -0.2581 0.2393 0.057 Uiso 1 1 calc R U . . .
H8C_6 H 0.5846 -0.3103 0.2025 0.057 Uiso 1 1 calc R U . . .
C9_6 C 0.52338(12) 0.01702(10) 0.13959(8) 0.0216(3) Uani 1 1 d . . . . .
H9A_6 H 0.4441 0.0010 0.1559 0.026 Uiso 1 1 calc R U . . .
H9AB_6 H 0.5145 0.0081 0.0834 0.026 Uiso 1 1 calc R U . . .
C1_7 C 0.58825(12) 0.23558(10) 0.45299(8) 0.0209(3) Uani 1 1 d . . . . .
C2_7 C 0.46579(12) 0.22440(10) 0.44490(8) 0.0222(3) Uani 1 1 d . . . . .
C3_7 C 0.40259(13) 0.23550(12) 0.50974(9) 0.0286(3) Uani 1 1 d . . . . .
H3_7 H 0.3200 0.2247 0.5019 0.034 Uiso 1 1 calc R U . . .
C4_7 C 0.45779(14) 0.26186(13) 0.58497(9) 0.0325(4) Uani 1 1 d . . . . .
H4_7 H 0.4136 0.2683 0.6283 0.039 Uiso 1 1 calc R U . . .
C5_7 C 0.57864(14) 0.27879(12) 0.59616(9) 0.0291(3) Uani 1 1 d . . . . .
H5_7 H 0.6181 0.2996 0.6479 0.035 Uiso 1 1 calc R U . . .
C6_7 C 0.64256(12) 0.26546(10) 0.53180(8) 0.0224(3) Uani 1 1 d . . . . .
C1_8 C 0.39523(12) 0.20988(10) 0.37005(8) 0.0215(3) Uani 1 1 d . . . . .
C2_8 C 0.34762(12) 0.11717(10) 0.30757(8) 0.0220(3) Uani 1 1 d . . . . .
C3_8 C 0.27515(12) 0.10819(11) 0.24310(8) 0.0235(3) Uani 1 1 d . . . . .
H3_8 H 0.2447 0.0455 0.2007 0.028 Uiso 1 1 calc R U . . .
C4_8 C 0.24617(12) 0.18775(11) 0.23895(8) 0.0237(3) Uani 1 1 d . . . . .
C5_8 C 0.29333(13) 0.27914(11) 0.30149(9) 0.0249(3) Uani 1 1 d . . . . .
H5_8 H 0.2753 0.3347 0.2996 0.030 Uiso 1 1 calc R U . . .
C6_8 C 0.36636(12) 0.29114(11) 0.36681(8) 0.0233(3) Uani 1 1 d . . . . .
C7_8 C 0.37350(14) 0.02787(11) 0.30961(9) 0.0273(3) Uani 1 1 d . . . . .
H7A_8 H 0.3149 -0.0315 0.2721 0.041 Uiso 1 1 calc R U . . .
H7B_8 H 0.3702 0.0294 0.3632 0.041 Uiso 1 1 calc R U . . .
H7C_8 H 0.4523 0.0274 0.2949 0.041 Uiso 1 1 calc R U . . .
C8_8 C 0.16445(14) 0.17617(12) 0.16999(9) 0.0294(3) Uani 1 1 d . . . . .
H8A_8 H 0.1738 0.1235 0.1217 0.044 Uiso 1 1 calc R U . . .
H8B_8 H 0.1838 0.2379 0.1626 0.044 Uiso 1 1 calc R U . . .
H8C_8 H 0.0828 0.1596 0.1809 0.044 Uiso 1 1 calc R U . . .
C9_8 C 0.41191(14) 0.39202(11) 0.43360(9) 0.0294(3) Uani 1 1 d . . . . .
H9A_8 H 0.4091 0.4422 0.4138 0.044 Uiso 1 1 calc R U . . .
H9B_8 H 0.4934 0.4028 0.4539 0.044 Uiso 1 1 calc R U . . .
H9C_8 H 0.3627 0.3964 0.4764 0.044 Uiso 1 1 calc R U . . .
C1_9 C 0.77337(12) 0.28759(10) 0.54951(8) 0.0220(3) Uani 1 1 d . . . . .
C2_9 C 0.82156(13) 0.22143(11) 0.56460(8) 0.0256(3) Uani 1 1 d . . . . .
C3_9 C 0.94355(14) 0.24085(12) 0.57453(9) 0.0296(3) Uani 1 1 d . . . . .
H3_9 H 0.9759 0.1951 0.5835 0.036 Uiso 1 1 calc R U . . .
C4_9 C 1.01897(13) 0.32496(12) 0.57171(9) 0.0310(3) Uani 1 1 d . . . . .
C5_9 C 0.97003(14) 0.39405(12) 0.56356(9) 0.0287(3) Uani 1 1 d . . . . .
H5_9 H 1.0208 0.4540 0.5650 0.034 Uiso 1 1 calc R U . . .
C6_9 C 0.84876(13) 0.37736(11) 0.55337(8) 0.0247(3) Uani 1 1 d . . . . .
C7_9 C 0.74522(16) 0.13108(12) 0.57285(10) 0.0338(4) Uani 1 1 d . . . . .
H7A_9 H 0.6680 0.1094 0.5414 0.051 Uiso 1 1 calc R U . . .
H7B_9 H 0.7352 0.1466 0.6287 0.051 Uiso 1 1 calc R U . . .
H7C_9 H 0.7829 0.0785 0.5538 0.051 Uiso 1 1 calc R U . . .
C8_9 C 1.15066(15) 0.34198(15) 0.57829(12) 0.0442(5) Uani 1 1 d . . . . .
H8A_9 H 1.1691 0.2885 0.5875 0.066 Uiso 1 1 calc R U . . .
H8B_9 H 1.1896 0.4046 0.6226 0.066 Uiso 1 1 calc R U . . .
H8C_9 H 1.1787 0.3439 0.5290 0.066 Uiso 1 1 calc R U . . .
C9_9 C 0.80013(15) 0.45661(11) 0.54949(10) 0.0309(3) Uani 1 1 d . . . . .
H9A_9 H 0.7523 0.4324 0.4980 0.046 Uiso 1 1 calc R U . . .
H9B_9 H 0.8653 0.5147 0.5560 0.046 Uiso 1 1 calc R U . . .
H9C_9 H 0.7511 0.4742 0.5920 0.046 Uiso 1 1 calc R U . . .
C1_10 C 1.1512(2) 0.42109(17) 0.01351(13) 0.0512(5) Uani 1 1 d . . . . .
H1A_10 H 1.1244 0.3503 -0.0193 0.077 Uiso 1 1 calc R U . . .
H1B_10 H 1.2366 0.4459 0.0154 0.077 Uiso 1 1 calc R U . . .
H1C_10 H 1.1121 0.4550 -0.0095 0.077 Uiso 1 1 calc R U . . .
C2_10 C 1.12073(19) 0.43980(15) 0.09688(13) 0.0480(5) Uani 1 1 d . . . . .
H2A_10 H 1.1503 0.3972 0.1163 0.058 Uiso 1 1 calc R U . . .
H2AB_10 H 1.0339 0.4204 0.0947 0.058 Uiso 1 1 calc R U . . .
C3_10 C 1.17091(17) 0.54607(15) 0.15623(12) 0.0447(4) Uani 1 1 d . . . . .
H3A_10 H 1.1524 0.5503 0.2095 0.054 Uiso 1 1 calc R U . . .
H3AB_10 H 1.2577 0.5658 0.1584 0.054 Uiso 1 1 calc R U . . .
C4_10 C 1.12370(16) 0.61784(13) 0.13647(11) 0.0399(4) Uani 1 1 d . . . . .
H4A_10 H 1.0367 0.5921 0.1256 0.048 Uiso 1 1 calc R U . . .
H4AB_10 H 1.1532 0.6215 0.0874 0.048 Uiso 1 1 calc R U . . .
C5_10 C 1.15769(18) 0.72090(15) 0.20149(13) 0.0494(5) Uani 1 1 d . . . . .
H5A_10 H 1.1294 0.7173 0.2508 0.059 Uiso 1 1 calc R U . . .
H5AB_10 H 1.2447 0.7473 0.2117 0.059 Uiso 1 1 calc R U . . .
C6_10 C 1.10813(19) 0.79146(15) 0.18161(15) 0.0570(6) Uani 1 1 d . . . . .
H6A_10 H 1.1416 0.8003 0.1357 0.086 Uiso 1 1 calc R U . . .
H6B_10 H 1.1286 0.8550 0.2272 0.086 Uiso 1 1 calc R U . . .
H6C_10 H 1.0222 0.7646 0.1691 0.086 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_1 C9_6 2.0331(14) . ?
Al1_1 C1_4 2.0449(14) . ?
Al1_1 C2_2 2.0866(14) . ?
Al1_1 Al2_1 2.6228(5) . ?
Al2_1 C1_7 2.0638(14) . ?
Al2_1 C2_3 2.0840(15) . ?
Al2_1 H2_1 1.0000 . ?
N1_2 C2_2 1.3544(18) . ?
N1_2 C5_2 1.3906(19) . ?
N1_2 C6_2 1.459(2) . ?
C2_2 N3_2 1.3551(18) . ?
N3_2 C4_2 1.3914(19) . ?
N3_2 C7_2 1.4572(19) . ?
C4_2 C5_2 1.351(2) . ?
C4_2 C8_2 1.493(2) . ?
C5_2 C9_2 1.493(2) . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
N1_3 C2_3 1.3539(19) . ?
N1_3 C5_3 1.3946(18) . ?
N1_3 C6_3 1.4544(19) . ?
C2_3 N3_3 1.3577(19) . ?
N3_3 C4_3 1.3916(19) . ?
N3_3 C7_3 1.458(2) . ?
C4_3 C5_3 1.346(2) . ?
C4_3 C8_3 1.492(2) . ?
C5_3 C9_3 1.488(2) . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C1_4 C2_4 1.415(2) . ?
C1_4 C6_4 1.4275(19) . ?
C2_4 C3_4 1.401(2) . ?
C2_4 C1_5 1.5035(19) . ?
C3_4 C4_4 1.385(2) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.382(2) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.4016(19) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C1_6 1.5050(19) . ?
C1_5 C2_5 1.407(2) . ?
C1_5 C6_5 1.407(2) . ?
C2_5 C3_5 1.394(2) . ?
C2_5 C7_5 1.506(2) . ?
C3_5 C4_5 1.390(2) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.387(2) . ?
C4_5 C8_5 1.516(2) . ?
C5_5 C6_5 1.397(2) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C9_5 1.508(2) . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C1_6 C2_6 1.410(2) . ?
C1_6 C6_6 1.422(2) . ?
C2_6 C3_6 1.401(2) . ?
C2_6 C7_6 1.513(2) . ?
C3_6 C4_6 1.387(2) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.392(2) . ?
C4_6 C8_6 1.509(2) . ?
C5_6 C6_6 1.396(2) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C9_6 1.4909(19) . ?
C7_6 H7A_6 0.9800 . ?
C7_6 H7B_6 0.9800 . ?
C7_6 H7C_6 0.9800 . ?
C8_6 H8A_6 0.9800 . ?
C8_6 H8B_6 0.9800 . ?
C8_6 H8C_6 0.9800 . ?
C9_6 H9A_6 0.9900 . ?
C9_6 H9AB_6 0.9900 . ?
C1_7 C2_7 1.4177(19) . ?
C1_7 C6_7 1.4270(19) . ?
C2_7 C3_7 1.399(2) . ?
C2_7 C1_8 1.5105(19) . ?
C3_7 C4_7 1.383(2) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.387(2) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.396(2) . ?
C5_7 H5_7 0.9500 . ?
C6_7 C1_9 1.5018(19) . ?
C1_8 C6_8 1.406(2) . ?
C1_8 C2_8 1.4060(19) . ?
C2_8 C3_8 1.396(2) . ?
C2_8 C7_8 1.502(2) . ?
C3_8 C4_8 1.387(2) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.394(2) . ?
C4_8 C8_8 1.511(2) . ?
C5_8 C6_8 1.395(2) . ?
C5_8 H5_8 0.9500 . ?
C6_8 C9_8 1.513(2) . ?
C7_8 H7A_8 0.9800 . ?
C7_8 H7B_8 0.9800 . ?
C7_8 H7C_8 0.9800 . ?
C8_8 H8A_8 0.9800 . ?
C8_8 H8B_8 0.9800 . ?
C8_8 H8C_8 0.9800 . ?
C9_8 H9A_8 0.9800 . ?
C9_8 H9B_8 0.9800 . ?
C9_8 H9C_8 0.9800 . ?
C1_9 C2_9 1.403(2) . ?
C1_9 C6_9 1.408(2) . ?
C2_9 C3_9 1.394(2) . ?
C2_9 C7_9 1.509(2) . ?
C3_9 C4_9 1.385(2) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.395(2) . ?
C4_9 C8_9 1.511(2) . ?
C5_9 C6_9 1.391(2) . ?
C5_9 H5_9 0.9500 . ?
C6_9 C9_9 1.508(2) . ?
C7_9 H7A_9 0.9800 . ?
C7_9 H7B_9 0.9800 . ?
C7_9 H7C_9 0.9800 . ?
C8_9 H8A_9 0.9800 . ?
C8_9 H8B_9 0.9800 . ?
C8_9 H8C_9 0.9800 . ?
C9_9 H9A_9 0.9800 . ?
C9_9 H9B_9 0.9800 . ?
C9_9 H9C_9 0.9800 . ?
C1_10 C2_10 1.518(3) . ?
C1_10 H1A_10 0.9800 . ?
C1_10 H1B_10 0.9800 . ?
C1_10 H1C_10 0.9800 . ?
C2_10 C3_10 1.524(3) . ?
C2_10 H2A_10 0.9900 . ?
C2_10 H2AB_10 0.9900 . ?
C3_10 C4_10 1.518(3) . ?
C3_10 H3A_10 0.9900 . ?
C3_10 H3AB_10 0.9900 . ?
C4_10 C5_10 1.519(3) . ?
C4_10 H4A_10 0.9900 . ?
C4_10 H4AB_10 0.9900 . ?
C5_10 C6_10 1.518(3) . ?
C5_10 H5A_10 0.9900 . ?
C5_10 H5AB_10 0.9900 . ?
C6_10 H6A_10 0.9800 . ?
C6_10 H6B_10 0.9800 . ?
C6_10 H6C_10 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
C9_6 Al1_1 C1_4 90.90(6) . . ?
C9_6 Al1_1 C2_2 107.11(6) . . ?
C1_4 Al1_1 C2_2 107.19(6) . . ?
C9_6 Al1_1 Al2_1 123.21(4) . . ?
C1_4 Al1_1 Al2_1 112.35(4) . . ?
C2_2 Al1_1 Al2_1 113.22(4) . . ?
C1_7 Al2_1 C2_3 105.12(6) . . ?
C1_7 Al2_1 Al1_1 127.90(4) . . ?
C2_3 Al2_1 Al1_1 108.21(4) . . ?
C1_7 Al2_1 H2_1 104.5 . . ?
C2_3 Al2_1 H2_1 104.5 . . ?
Al1_1 Al2_1 H2_1 104.5 . . ?
C2_2 N1_2 C5_2 111.97(12) . . ?
C2_2 N1_2 C6_2 124.82(12) . . ?
C5_2 N1_2 C6_2 123.14(13) . . ?
N1_2 C2_2 N3_2 103.77(12) . . ?
N1_2 C2_2 Al1_1 129.03(10) . . ?
N3_2 C2_2 Al1_1 127.19(10) . . ?
C2_2 N3_2 C4_2 111.64(12) . . ?
C2_2 N3_2 C7_2 124.40(12) . . ?
C4_2 N3_2 C7_2 123.91(13) . . ?
C5_2 C4_2 N3_2 106.51(13) . . ?
C5_2 C4_2 C8_2 130.87(15) . . ?
N3_2 C4_2 C8_2 122.62(15) . . ?
C4_2 C5_2 N1_2 106.09(13) . . ?
C4_2 C5_2 C9_2 130.67(15) . . ?
N1_2 C5_2 C9_2 123.16(15) . . ?
N1_2 C6_2 H6A_2 109.5 . . ?
N1_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
N1_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
N3_2 C7_2 H7A_2 109.5 . . ?
N3_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
N3_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C4_2 C8_2 H8A_2 109.5 . . ?
C4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C5_2 C9_2 H9A_2 109.5 . . ?
C5_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C5_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C2_3 N1_3 C5_3 111.56(13) . . ?
C2_3 N1_3 C6_3 124.33(12) . . ?
C5_3 N1_3 C6_3 124.04(13) . . ?
N1_3 C2_3 N3_3 104.00(12) . . ?
N1_3 C2_3 Al2_1 129.30(11) . . ?
N3_3 C2_3 Al2_1 126.68(11) . . ?
C2_3 N3_3 C4_3 111.47(13) . . ?
C2_3 N3_3 C7_3 124.97(13) . . ?
C4_3 N3_3 C7_3 123.53(13) . . ?
C5_3 C4_3 N3_3 106.57(13) . . ?
C5_3 C4_3 C8_3 130.90(14) . . ?
N3_3 C4_3 C8_3 122.51(14) . . ?
C4_3 C5_3 N1_3 106.40(13) . . ?
C4_3 C5_3 C9_3 130.89(14) . . ?
N1_3 C5_3 C9_3 122.71(14) . . ?
N1_3 C6_3 H6A_3 109.5 . . ?
N1_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
N1_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
N3_3 C7_3 H7A_3 109.5 . . ?
N3_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
N3_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C4_3 C8_3 H8A_3 109.5 . . ?
C4_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C4_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C5_3 C9_3 H9A_3 109.5 . . ?
C5_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C5_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C2_4 C1_4 C6_4 116.04(12) . . ?
C2_4 C1_4 Al1_1 129.39(10) . . ?
C6_4 C1_4 Al1_1 113.75(10) . . ?
C3_4 C2_4 C1_4 121.86(13) . . ?
C3_4 C2_4 C1_5 115.47(12) . . ?
C1_4 C2_4 C1_5 122.66(12) . . ?
C4_4 C3_4 C2_4 120.65(13) . . ?
C4_4 C3_4 H3_4 119.7 . . ?
C2_4 C3_4 H3_4 119.7 . . ?
C5_4 C4_4 C3_4 119.11(13) . . ?
C5_4 C4_4 H4_4 120.4 . . ?
C3_4 C4_4 H4_4 120.4 . . ?
C4_4 C5_4 C6_4 121.24(13) . . ?
C4_4 C5_4 H5_4 119.4 . . ?
C6_4 C5_4 H5_4 119.4 . . ?
C5_4 C6_4 C1_4 120.96(13) . . ?
C5_4 C6_4 C1_6 116.50(12) . . ?
C1_4 C6_4 C1_6 122.46(12) . . ?
C2_5 C1_5 C6_5 118.98(13) . . ?
C2_5 C1_5 C2_4 119.99(13) . . ?
C6_5 C1_5 C2_4 120.74(13) . . ?
C3_5 C2_5 C1_5 119.72(14) . . ?
C3_5 C2_5 C7_5 119.21(14) . . ?
C1_5 C2_5 C7_5 121.04(13) . . ?
C4_5 C3_5 C2_5 121.76(15) . . ?
C4_5 C3_5 H3_5 119.1 . . ?
C2_5 C3_5 H3_5 119.1 . . ?
C5_5 C4_5 C3_5 118.01(14) . . ?
C5_5 C4_5 C8_5 121.48(15) . . ?
C3_5 C4_5 C8_5 120.50(15) . . ?
C4_5 C5_5 C6_5 122.06(14) . . ?
C4_5 C5_5 H5_5 119.0 . . ?
C6_5 C5_5 H5_5 119.0 . . ?
C5_5 C6_5 C1_5 119.36(14) . . ?
C5_5 C6_5 C9_5 119.18(14) . . ?
C1_5 C6_5 C9_5 121.41(14) . . ?
C2_5 C7_5 H7A_5 109.5 . . ?
C2_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C2_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C4_5 C8_5 H8A_5 109.5 . . ?
C4_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C4_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C6_5 C9_5 H9A_5 109.5 . . ?
C6_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C6_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C2_6 C1_6 C6_6 118.79(13) . . ?
C2_6 C1_6 C6_4 121.09(13) . . ?
C6_6 C1_6 C6_4 119.96(12) . . ?
C3_6 C2_6 C1_6 119.78(14) . . ?
C3_6 C2_6 C7_6 116.69(13) . . ?
C1_6 C2_6 C7_6 123.50(13) . . ?
C4_6 C3_6 C2_6 121.80(14) . . ?
C4_6 C3_6 H3_6 119.1 . . ?
C2_6 C3_6 H3_6 119.1 . . ?
C3_6 C4_6 C5_6 117.87(14) . . ?
C3_6 C4_6 C8_6 121.60(14) . . ?
C5_6 C4_6 C8_6 120.52(14) . . ?
C4_6 C5_6 C6_6 122.62(14) . . ?
C4_6 C5_6 H5_6 118.7 . . ?
C6_6 C5_6 H5_6 118.7 . . ?
C5_6 C6_6 C1_6 118.83(13) . . ?
C5_6 C6_6 C9_6 120.43(13) . . ?
C1_6 C6_6 C9_6 120.74(12) . . ?
C2_6 C7_6 H7A_6 109.5 . . ?
C2_6 C7_6 H7B_6 109.5 . . ?
H7A_6 C7_6 H7B_6 109.5 . . ?
C2_6 C7_6 H7C_6 109.5 . . ?
H7A_6 C7_6 H7C_6 109.5 . . ?
H7B_6 C7_6 H7C_6 109.5 . . ?
C4_6 C8_6 H8A_6 109.5 . . ?
C4_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
C4_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
C6_6 C9_6 Al1_1 105.69(9) . . ?
C6_6 C9_6 H9A_6 110.6 . . ?
Al1_1 C9_6 H9A_6 110.6 . . ?
C6_6 C9_6 H9AB_6 110.6 . . ?
Al1_1 C9_6 H9AB_6 110.6 . . ?
H9A_6 C9_6 H9AB_6 108.7 . . ?
C2_7 C1_7 C6_7 115.48(12) . . ?
C2_7 C1_7 Al2_1 124.82(10) . . ?
C6_7 C1_7 Al2_1 119.67(10) . . ?
C3_7 C2_7 C1_7 121.31(13) . . ?
C3_7 C2_7 C1_8 114.27(12) . . ?
C1_7 C2_7 C1_8 124.16(12) . . ?
C4_7 C3_7 C2_7 121.44(14) . . ?
C4_7 C3_7 H3_7 119.3 . . ?
C2_7 C3_7 H3_7 119.3 . . ?
C3_7 C4_7 C5_7 118.99(14) . . ?
C3_7 C4_7 H4_7 120.5 . . ?
C5_7 C4_7 H4_7 120.5 . . ?
C4_7 C5_7 C6_7 120.31(14) . . ?
C4_7 C5_7 H5_7 119.8 . . ?
C6_7 C5_7 H5_7 119.8 . . ?
C5_7 C6_7 C1_7 122.31(13) . . ?
C5_7 C6_7 C1_9 116.80(12) . . ?
C1_7 C6_7 C1_9 120.86(12) . . ?
C6_8 C1_8 C2_8 118.95(13) . . ?
C6_8 C1_8 C2_7 118.00(12) . . ?
C2_8 C1_8 C2_7 122.72(13) . . ?
C3_8 C2_8 C1_8 119.48(13) . . ?
C3_8 C2_8 C7_8 119.77(13) . . ?
C1_8 C2_8 C7_8 120.75(13) . . ?
C4_8 C3_8 C2_8 122.21(13) . . ?
C4_8 C3_8 H3_8 118.9 . . ?
C2_8 C3_8 H3_8 118.9 . . ?
C3_8 C4_8 C5_8 117.74(13) . . ?
C3_8 C4_8 C8_8 121.54(13) . . ?
C5_8 C4_8 C8_8 120.70(13) . . ?
C4_8 C5_8 C6_8 121.75(13) . . ?
C4_8 C5_8 H5_8 119.1 . . ?
C6_8 C5_8 H5_8 119.1 . . ?
C5_8 C6_8 C1_8 119.85(13) . . ?
C5_8 C6_8 C9_8 118.92(13) . . ?
C1_8 C6_8 C9_8 121.23(13) . . ?
C2_8 C7_8 H7A_8 109.5 . . ?
C2_8 C7_8 H7B_8 109.5 . . ?
H7A_8 C7_8 H7B_8 109.5 . . ?
C2_8 C7_8 H7C_8 109.5 . . ?
H7A_8 C7_8 H7C_8 109.5 . . ?
H7B_8 C7_8 H7C_8 109.5 . . ?
C4_8 C8_8 H8A_8 109.5 . . ?
C4_8 C8_8 H8B_8 109.5 . . ?
H8A_8 C8_8 H8B_8 109.5 . . ?
C4_8 C8_8 H8C_8 109.5 . . ?
H8A_8 C8_8 H8C_8 109.5 . . ?
H8B_8 C8_8 H8C_8 109.5 . . ?
C6_8 C9_8 H9A_8 109.5 . . ?
C6_8 C9_8 H9B_8 109.5 . . ?
H9A_8 C9_8 H9B_8 109.5 . . ?
C6_8 C9_8 H9C_8 109.5 . . ?
H9A_8 C9_8 H9C_8 109.5 . . ?
H9B_8 C9_8 H9C_8 109.5 . . ?
C2_9 C1_9 C6_9 119.38(13) . . ?
C2_9 C1_9 C6_7 121.01(13) . . ?
C6_9 C1_9 C6_7 119.58(13) . . ?
C3_9 C2_9 C1_9 119.29(14) . . ?
C3_9 C2_9 C7_9 118.80(14) . . ?
C1_9 C2_9 C7_9 121.89(14) . . ?
C4_9 C3_9 C2_9 121.82(14) . . ?
C4_9 C3_9 H3_9 119.1 . . ?
C2_9 C3_9 H3_9 119.1 . . ?
C3_9 C4_9 C5_9 118.12(14) . . ?
C3_9 C4_9 C8_9 120.96(15) . . ?
C5_9 C4_9 C8_9 120.92(16) . . ?
C6_9 C5_9 C4_9 121.68(15) . . ?
C6_9 C5_9 H5_9 119.2 . . ?
C4_9 C5_9 H5_9 119.2 . . ?
C5_9 C6_9 C1_9 119.21(14) . . ?
C5_9 C6_9 C9_9 119.72(14) . . ?
C1_9 C6_9 C9_9 121.04(13) . . ?
C2_9 C7_9 H7A_9 109.5 . . ?
C2_9 C7_9 H7B_9 109.5 . . ?
H7A_9 C7_9 H7B_9 109.5 . . ?
C2_9 C7_9 H7C_9 109.5 . . ?
H7A_9 C7_9 H7C_9 109.5 . . ?
H7B_9 C7_9 H7C_9 109.5 . . ?
C4_9 C8_9 H8A_9 109.5 . . ?
C4_9 C8_9 H8B_9 109.5 . . ?
H8A_9 C8_9 H8B_9 109.5 . . ?
C4_9 C8_9 H8C_9 109.5 . . ?
H8A_9 C8_9 H8C_9 109.5 . . ?
H8B_9 C8_9 H8C_9 109.5 . . ?
C6_9 C9_9 H9A_9 109.5 . . ?
C6_9 C9_9 H9B_9 109.5 . . ?
H9A_9 C9_9 H9B_9 109.5 . . ?
C6_9 C9_9 H9C_9 109.5 . . ?
H9A_9 C9_9 H9C_9 109.5 . . ?
H9B_9 C9_9 H9C_9 109.5 . . ?
C2_10 C1_10 H1A_10 109.5 . . ?
C2_10 C1_10 H1B_10 109.5 . . ?
H1A_10 C1_10 H1B_10 109.5 . . ?
C2_10 C1_10 H1C_10 109.5 . . ?
H1A_10 C1_10 H1C_10 109.5 . . ?
H1B_10 C1_10 H1C_10 109.5 . . ?
C1_10 C2_10 C3_10 114.42(17) . . ?
C1_10 C2_10 H2A_10 108.7 . . ?
C3_10 C2_10 H2A_10 108.7 . . ?
C1_10 C2_10 H2AB_10 108.7 . . ?
C3_10 C2_10 H2AB_10 108.7 . . ?
H2A_10 C2_10 H2AB_10 107.6 . . ?
C4_10 C3_10 C2_10 113.64(17) . . ?
C4_10 C3_10 H3A_10 108.8 . . ?
C2_10 C3_10 H3A_10 108.8 . . ?
C4_10 C3_10 H3AB_10 108.8 . . ?
C2_10 C3_10 H3AB_10 108.8 . . ?
H3A_10 C3_10 H3AB_10 107.7 . . ?
C3_10 C4_10 C5_10 114.08(16) . . ?
C3_10 C4_10 H4A_10 108.7 . . ?
C5_10 C4_10 H4A_10 108.7 . . ?
C3_10 C4_10 H4AB_10 108.7 . . ?
C5_10 C4_10 H4AB_10 108.7 . . ?
H4A_10 C4_10 H4AB_10 107.6 . . ?
C6_10 C5_10 C4_10 113.55(18) . . ?
C6_10 C5_10 H5A_10 108.9 . . ?
C4_10 C5_10 H5A_10 108.9 . . ?
C6_10 C5_10 H5AB_10 108.9 . . ?
C4_10 C5_10 H5AB_10 108.9 . . ?
H5A_10 C5_10 H5AB_10 107.7 . . ?
C5_10 C6_10 H6A_10 109.5 . . ?
C5_10 C6_10 H6B_10 109.5 . . ?
H6A_10 C6_10 H6B_10 109.5 . . ?
C5_10 C6_10 H6C_10 109.5 . . ?
H6A_10 C6_10 H6C_10 109.5 . . ?
H6B_10 C6_10 H6C_10 109.5 . . ?

_refine_diff_density_max         0.571
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.045



