#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:12:07 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296282 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/37/7133784.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7133784
loop_
_publ_author_name
'Squire, Imogen'
'Tritto, Michelangelo'
'Morell, Juliana'
'Bakewell, Clare'
_publ_section_title
;
 Probing the reactivity of a transient Al(I) species with substituted
 arenes.
;
_journal_issue                   88
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12908
_journal_page_last               12911
_journal_paper_doi               10.1039/d4cc03904a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C72 H92 Al2 N4, 1[C6H14]'
_chemical_formula_sum            'C78 H106 Al2 N4'
_chemical_formula_weight         1153.701
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-04 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.723(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.5835(2)
_cell_length_b                   16.8300(2)
_cell_length_c                   51.4307(5)
_cell_measurement_reflns_used    16610
_cell_measurement_temperature    150(3)
_cell_measurement_theta_max      76.6310
_cell_measurement_theta_min      3.6970
_cell_volume                     14255.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.9963
_diffrn_measured_fraction_theta_max 0.9486
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00  73.00   0.50    4.66    --   99.84 -86.00-157.00   58
  2  ω     75.00 126.00   0.50    4.66    --   99.84 -86.00-157.00  102
  3  ω    106.00 131.00   0.50    4.66    --   99.84  86.00 -38.00   50
  4  ω     34.00  60.00   0.50    4.66    --   49.53-125.00  90.00   52
  5  ω     34.00  59.00   0.50    4.66    --   49.53 -86.00-157.00   50
  6  ω    -20.00  63.00   0.50    4.66    --   49.53 -57.00 -60.00  166
  7  ω     89.00 114.00   0.50    4.66    --   54.00  76.00 -50.99   50
  8  ω     33.00  84.00   0.50    4.66    --   54.00  76.00 -50.99  102
  9  ω     37.00 120.00   0.50    4.66    --   54.00  70.00 176.33  166
 10  ω     87.00 112.00   0.50    4.66    --   54.00  36.00  17.03   50
 11  ω     46.00  96.00   0.50    4.66    --   54.00  47.00  60.14  100
 12  ω    136.00 164.00   0.50    4.66    --   99.84  77.00 -30.00   56
 13  ω    108.00 164.00   0.50    4.66    --   99.84 125.00-150.00  112
 14  ω     35.00 105.00   0.50    4.66    --   99.84 -99.00 150.00  140
 15  ω     79.00 160.00   0.50    4.66    --   99.84  77.00 -60.00  162
 16  ω     98.00 175.00   0.50    4.66    --   99.84  38.00 -90.00  154
 17  ω     44.00  70.00   0.50    4.66    --  105.46 -97.00-117.13   52
 18  ω     71.00 107.00   0.50    4.66    --  105.46 -48.00-171.76   72
 19  ω     47.00  94.00   0.50    4.66    --  105.46 -93.00  80.44   94
 20  ω     33.00  58.00   0.50    4.66    --  105.46 -48.00-171.76   50
 21  ω     88.00 114.00   0.50    4.66    --  105.46 -61.00 -39.27   52
 22  ω     39.00  65.00   0.50    4.66    --  105.46 -61.00 -39.27   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.9963
_diffrn_reflns_Laue_measured_fraction_max 0.9486
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            48283
_diffrn_reflns_point_group_measured_fraction_full 0.9963
_diffrn_reflns_point_group_measured_fraction_max 0.9486
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         77.19
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.60a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_description       plate
_exptl_crystal_F_000             5040.455
_exptl_crystal_recrystallization_method 'Slow evaporation from hexane'
_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.5451
_refine_diff_density_min         -0.3470
_refine_diff_density_rms         0.0494
_refine_ls_d_res_high            0.7906
_refine_ls_d_res_low             11.9692
_refine_ls_goodness_of_fit_ref   1.0248
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    186
_refine_ls_number_parameters     728
_refine_ls_number_reflns         14327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0248
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0655P)²+8.8752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1478
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              62
_reflns_limit_l_min              -64
_reflns_number_gt                11634
_reflns_number_total             14327
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4cc03904a3.cif
_cod_data_source_block           xstr1583_auto
_cod_depositor_comments
'Adding full bibliography for 7133782--7133785.cif.'
_cod_database_code               7133784
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C26) = Uanis(C25) = Uanis(C23) = Uanis(C20) = Uanis(C22) = Uanis(C24) =
Uanis(C21)
Uanis(C10A) = Uanis(C20A) = Uanis(C17)
Uanis(C16A) = Uanis(C15A) = Uanis(C14A) = Uanis(C13A) = Uanis(C12A) =
Uanis(C17A)
3. Others
 Sof(H5)=Sof(H3)=Sof(C74)=Sof(H74a)=Sof(H74b)=Sof(H74c)=Sof(C73)=Sof(H73a)=
 Sof(H73b)=Sof(H73c)=1-FVAR(1)
 Sof(H2)=Sof(H6)=Sof(C7)=Sof(H7a)=Sof(H7b)=Sof(H7c)=Sof(C8)=Sof(H8a)=Sof(H8b)=
 Sof(H8c)=FVAR(1)
 Sof(H17)=Sof(C20A)=Sof(H20a)=Sof(H20b)=Sof(H20c)=Sof(C10A)=Sof(H10a)=
 Sof(H10b)=Sof(H10c)=1-FVAR(2)
 Sof(H17a)=Sof(C18)=Sof(H18a)=Sof(H18b)=Sof(H18c)=Sof(C19)=Sof(H19a)=Sof(H19b)=
 Sof(H19c)=FVAR(2)
 Sof(C12A)=Sof(C17A)=Sof(H17b)=Sof(C16A)=Sof(H16A)=Sof(C15A)=Sof(C14A)=
 Sof(H14A)=Sof(C13A)=Sof(H13A)=Sof(C11A)=Sof(H11a)=Sof(H11b)=Sof(H11c)=1-FVAR(3)
 Sof(C26)=Sof(H26a)=Sof(H26b)=Sof(H26c)=Sof(C23)=Sof(C22)=Sof(H22)=Sof(C21)=
 Sof(H21)=Sof(C20)=Sof(C25)=Sof(H25)=Sof(C24)=Sof(H24)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C17(H17a), C17(H17), C4(H4), C1(H1), C51(H51), C48(H48), C27(H27), C70(H70),
 C36(H36), C67(H67), C39(H39)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C5(H5), C3(H3), C55(H55), C44(H44), C56(H56), C59(H59),
 C58(H58), C46(H46), C45(H45), C15(H15), C13(H13), C14(H14), C33(H33), C34(H34),
  C32(H32), C64(H64), C63(H63), C65(H65), C22(H22), C21(H21), C25(H25),
 C24(H24), C17A(H17b), C16A(H16A), C14A(H14A), C13A(H13A)
4.c Fitted hexagon refined as free rotating group:
 C23(C22,C21,C20,C25,C24), C12A(C17A,C16A,C15A,C14A,C13A)
4.d Idealised Me refined as rotating group:
 C68(H68a,H68b,H68c), C49(H49a,H49b,H49c), C69(H69a,H69b,H69c), C52(H52a,H52b,
 H52c), C50(H50a,H50b,H50c), C28(H28a,H28b,H28c), C29(H29a,H29b,H29c), C60(H60a,
 H60b,H60c), C71(H71a,H71b,H71c), C38(H38a,H38b,H38c), C37(H37a,H37b,H37c),
 C53(H53a,H53b,H53c), C72(H72a,H72b,H72c), C41(H41a,H41b,H41c), C40(H40a,H40b,
 H40c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C74(H74a,H74b,H74c), C73(H73a,H73b,
 H73c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C20A(H20a,H20b,H20c),
 C10A(H10a,H10b,H10c), C26(H26a,H26b,H26c), C11A(H11a,H11b,H11c)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,-z
3 -x,-y,-z
4 x-1/2,-y,z
5 x+1/2,y+1/2,z+1/2
6 -x+1,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z+1/2
8 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
C2 C 0.69055(11) 0.65204(11) 0.64384(4) 0.0430(4) Uani 1.000000 . . .
H2 H 0.73882(11) 0.67716(11) 0.65155(4) 0.0516(5) Uiso 0.780(4) R P 1
C6 C 0.58417(12) 0.55626(11) 0.65050(4) 0.0467(4) Uani 1.000000 . . .
H6 H 0.56481(12) 0.51986(11) 0.66246(4) 0.0560(5) Uiso 0.780(4) R P 1
C5 C 0.57373(12) 0.54004(10) 0.62482(4) 0.0463(4) Uani 1.000000 . . .
H5 H 0.54688(12) 0.49263(10) 0.61865(4) 0.0556(5) Uiso 0.220(4) R P -1
C3 C 0.68159(11) 0.63630(11) 0.61822(4) 0.0439(4) Uani 1.000000 . . .
H3 H 0.72345(11) 0.64965(11) 0.60787(4) 0.0527(5) Uiso 0.220(4) R P -1
C17 C 0.67048(14) 0.82271(17) 0.70675(5) 0.0759(7) Uani 1.000000 . . .
H17a H 0.64071(14) 0.77218(17) 0.70192(5) 0.0911(9) Uiso 0.654(10) R P 2
H17 H 0.65619(14) 0.77848(17) 0.69406(5) 0.0911(9) Uiso 0.346(10) R P -2
Al2 Al 0.52754(3) 0.69041(3) 0.603204(9) 0.03049(12) Uani 1.000000 . . .
C4 C 0.60470(11) 0.59721(11) 0.60580(3) 0.0420(4) Uani 1.000000 . . .
H4 H 0.61068(11) 0.57253(11) 0.58844(3) 0.0504(5) Uiso 1.000000 R . .
C1 C 0.62584(11) 0.63081(11) 0.66065(3) 0.0422(4) Uani 1.000000 . . .
H1 H 0.64636(11) 0.62799(11) 0.67970(3) 0.0506(5) Uiso 1.000000 R . .
Al1 Al 0.53149(3) 0.70540(3) 0.652881(9) 0.03107(12) Uani 1.000000 . . .
N1 N 0.51809(8) 0.79724(8) 0.67569(2) 0.0306(3) Uani 1.000000 . . .
N4 N 0.43709(8) 0.70117(8) 0.57488(3) 0.0329(3) Uani 1.000000 . . .
N3 N 0.55023(7) 0.76883(8) 0.57744(2) 0.0303(3) Uani 1.000000 . . .
N2 N 0.44983(8) 0.68606(8) 0.67612(3) 0.0344(3) Uani 1.000000 . . .
C10 C 0.47591(9) 0.76033(9) 0.56432(3) 0.0309(3) Uani 1.000000 . . .
C9 C 0.45922(9) 0.75892(9) 0.68633(3) 0.0317(3) Uani 1.000000 . . .
C11 C 0.54294(10) 0.87747(10) 0.68068(3) 0.0336(3) Uani 1.000000 . . .
C42 C 0.61800(9) 0.80489(10) 0.56743(3) 0.0322(3) Uani 1.000000 . . .
C54 C 0.44312(10) 0.81459(10) 0.54301(3) 0.0354(4) Uani 1.000000 . . .
C55 C 0.46403(11) 0.89466(11) 0.54514(4) 0.0422(4) Uani 1.000000 . . .
H55 H 0.49922(11) 0.91264(11) 0.55987(4) 0.0506(5) Uiso 1.000000 R . .
C12 C 0.49541(11) 0.94188(10) 0.67107(3) 0.0415(4) Uani 1.000000 . . .
C61 C 0.35433(10) 0.67899(11) 0.56739(3) 0.0376(4) Uani 1.000000 . . .
C44 C 0.73162(11) 0.89446(12) 0.57364(4) 0.0448(4) Uani 1.000000 . . .
H44 H 0.76128(11) 0.93466(12) 0.58358(4) 0.0537(5) Uiso 1.000000 R . .
C30 C 0.41482(11) 0.61916(10) 0.68780(4) 0.0412(4) Uani 1.000000 . . .
C43 C 0.66027(10) 0.86514(10) 0.58199(3) 0.0357(4) Uani 1.000000 . . .
C56 C 0.43404(12) 0.94826(12) 0.52602(4) 0.0522(5) Uani 1.000000 . . .
H56 H 0.44847(12) 1.00275(12) 0.52794(4) 0.0627(6) Uiso 1.000000 R . .
C47 C 0.64623(10) 0.77512(11) 0.54444(3) 0.0406(4) Uani 1.000000 . . .
C59 C 0.39089(10) 0.78989(12) 0.52117(3) 0.0417(4) Uani 1.000000 . . .
H59 H 0.37482(10) 0.73578(12) 0.51946(3) 0.0500(5) Uiso 1.000000 R . .
C57 C 0.38330(12) 0.92394(14) 0.50410(4) 0.0543(5) Uani 1.000000 . . .
C16 C 0.61965(12) 0.89038(12) 0.69491(3) 0.0471(4) Uani 1.000000 . . .
C58 C 0.36267(11) 0.84414(13) 0.50209(4) 0.0504(5) Uani 1.000000 . . .
H58 H 0.32820(11) 0.82630(13) 0.48717(4) 0.0604(6) Uiso 1.000000 R . .
C51 C 0.60577(12) 0.70765(13) 0.52824(4) 0.0522(5) Uani 1.000000 . . .
H51 H 0.55577(12) 0.69229(13) 0.53617(4) 0.0626(6) Uiso 1.000000 R . .
C31 C 0.44883(12) 0.59086(11) 0.71246(4) 0.0505(5) Uani 1.000000 . . .
C46 C 0.71732(11) 0.80833(13) 0.53692(4) 0.0512(5) Uani 1.000000 . . .
H46 H 0.73667(11) 0.78997(13) 0.52132(4) 0.0615(6) Uiso 1.000000 R . .
C45 C 0.75992(11) 0.86623(14) 0.55122(4) 0.0520(5) Uani 1.000000 . . .
H45 H 0.80856(11) 0.88683(14) 0.54576(4) 0.0624(6) Uiso 1.000000 R . .
C48 C 0.63245(11) 0.89842(11) 0.60688(3) 0.0407(4) Uani 1.000000 . . .
H48 H 0.57846(11) 0.87432(11) 0.60896(3) 0.0489(5) Uiso 1.000000 R . .
C27 C 0.41260(11) 0.93239(12) 0.65538(4) 0.0480(4) Uani 1.000000 . . .
H27 H 0.40074(11) 0.87429(12) 0.65348(4) 0.0576(5) Uiso 1.000000 R . .
C62 C 0.29002(11) 0.72788(13) 0.57284(4) 0.0476(4) Uani 1.000000 . . .
C35 C 0.35157(12) 0.57801(11) 0.67300(4) 0.0494(5) Uani 1.000000 . . .
C15 C 0.64713(14) 0.96817(15) 0.69897(4) 0.0605(6) Uani 1.000000 . . .
H15 H 0.69889(14) 0.97740(15) 0.70849(4) 0.0726(7) Uiso 1.000000 R . .
C70 C 0.40741(13) 0.55087(12) 0.54895(4) 0.0528(5) Uani 1.000000 . . .
H70 H 0.45723(13) 0.56586(12) 0.56081(4) 0.0634(6) Uiso 1.000000 R . .
C66 C 0.33929(11) 0.60524(12) 0.55481(4) 0.0471(4) Uani 1.000000 . . .
C36 C 0.51827(14) 0.63122(13) 0.72900(4) 0.0597(5) Uani 1.000000 . . .
H36 H 0.53230(14) 0.68008(13) 0.71941(4) 0.0717(7) Uiso 1.000000 R . .
C67 C 0.30227(12) 0.80689(12) 0.58678(4) 0.0486(5) Uani 1.000000 . . .
H67 H 0.36195(12) 0.81596(12) 0.59103(4) 0.0583(5) Uiso 1.000000 R . .
C68 C 0.26726(14) 0.87479(15) 0.56900(4) 0.0648(6) Uani 1.000000 . . .
H68a H 0.20791(16) 0.8708(6) 0.5664(3) 0.0971(9) Uiso 1.000000 GR . .
H68b H 0.2832(9) 0.92589(15) 0.57718(16) 0.0971(9) Uiso 1.000000 GR . .
H68c H 0.2883(8) 0.8710(6) 0.55202(12) 0.0971(9) Uiso 1.000000 GR . .
C13 C 0.52630(15) 1.01842(12) 0.67593(5) 0.0599(6) Uani 1.000000 . . .
H13 H 0.49431(15) 1.06269(12) 0.66959(5) 0.0718(7) Uiso 1.000000 R . .
C14 C 0.60081(16) 1.03167(14) 0.68945(5) 0.0662(6) Uani 1.000000 . . .
H14 H 0.62047(16) 1.08435(14) 0.69227(5) 0.0794(8) Uiso 1.000000 R . .
C33 C 0.35655(17) 0.47914(13) 0.70707(6) 0.0734(8) Uani 1.000000 . . .
H33 H 0.33695(17) 0.43091(13) 0.71360(6) 0.0881(9) Uiso 1.000000 R . .
C49 C 0.62160(14) 0.98840(12) 0.60560(4) 0.0572(5) Uani 1.000000 . . .
H49a H 0.6742(2) 1.01374(13) 0.6044(3) 0.0857(8) Uiso 1.000000 GR . .
H49b H 0.5839(7) 1.00234(14) 0.59017(17) 0.0857(8) Uiso 1.000000 GR . .
H49c H 0.5997(9) 1.00693(17) 0.62143(14) 0.0857(8) Uiso 1.000000 GR . .
C34 C 0.32349(15) 0.50767(12) 0.68312(5) 0.0647(6) Uani 1.000000 . . .
H34 H 0.28088(15) 0.47904(12) 0.67331(5) 0.0776(8) Uiso 1.000000 R . .
C69 C 0.26365(13) 0.80747(14) 0.61252(4) 0.0582(5) Uani 1.000000 . . .
H69a H 0.2686(9) 0.8607(3) 0.62028(16) 0.0874(8) Uiso 1.000000 GR . .
H69b H 0.2061(3) 0.7932(9) 0.60899(6) 0.0874(8) Uiso 1.000000 GR . .
H69c H 0.2916(7) 0.7689(7) 0.62471(12) 0.0874(8) Uiso 1.000000 GR . .
C52 C 0.57958(14) 0.73340(18) 0.49998(4) 0.0688(7) Uani 1.000000 . . .
H52a H 0.5468(10) 0.7818(6) 0.49995(4) 0.1031(10) Uiso 1.000000 GR . .
H52b H 0.62780(14) 0.7438(11) 0.49117(12) 0.1031(10) Uiso 1.000000 GR . .
H52c H 0.5474(10) 0.6910(5) 0.49073(11) 0.1031(10) Uiso 1.000000 GR . .
C32 C 0.41776(16) 0.52002(13) 0.72161(5) 0.0652(6) Uani 1.000000 . . .
H32 H 0.43951(16) 0.49987(13) 0.73822(5) 0.0782(8) Uiso 1.000000 R . .
C50 C 0.69070(14) 0.87533(14) 0.63058(4) 0.0591(5) Uani 1.000000 . . .
H50a H 0.6939(7) 0.81729(14) 0.63183(18) 0.0886(8) Uiso 1.000000 GR . .
H50b H 0.7447(3) 0.8970(8) 0.62881(15) 0.0886(8) Uiso 1.000000 GR . .
H50c H 0.6712(5) 0.8968(8) 0.64642(5) 0.0886(8) Uiso 1.000000 GR . .
C39 C 0.31387(13) 0.60679(13) 0.64652(5) 0.0591(5) Uani 1.000000 . . .
H39 H 0.34048(13) 0.65828(13) 0.64288(5) 0.0709(7) Uiso 1.000000 R . .
C28 C 0.41195(14) 0.96792(15) 0.62785(4) 0.0615(6) Uani 1.000000 . . .
H28a H 0.3574(3) 0.9632(9) 0.61837(12) 0.0922(8) Uiso 1.000000 GR . .
H28b H 0.4273(10) 1.0241(3) 0.62927(4) 0.0922(8) Uiso 1.000000 GR . .
H28c H 0.4507(8) 0.9392(7) 0.61835(12) 0.0922(8) Uiso 1.000000 GR . .
C64 C 0.19560(14) 0.6311(2) 0.55242(5) 0.0847(9) Uani 1.000000 . . .
H64 H 0.14119(14) 0.6154(2) 0.54702(5) 0.1016(11) Uiso 1.000000 R . .
C63 C 0.21107(13) 0.70173(18) 0.56511(5) 0.0725(7) Uani 1.000000 . . .
H63 H 0.16675(13) 0.73399(18) 0.56877(5) 0.0870(9) Uiso 1.000000 R . .
C29 C 0.34603(14) 0.97037(15) 0.66949(5) 0.0659(6) Uani 1.000000 . . .
H29a H 0.3542(6) 1.02802(19) 0.6704(3) 0.0988(9) Uiso 1.000000 GR . .
H29b H 0.29283(15) 0.9588(9) 0.6598(2) 0.0988(9) Uiso 1.000000 GR . .
H29c H 0.3484(7) 0.9487(8) 0.68724(13) 0.0988(9) Uiso 1.000000 GR . .
C65 C 0.25877(14) 0.58283(16) 0.54750(4) 0.0693(7) Uani 1.000000 . . .
H65 H 0.24752(14) 0.53332(16) 0.53897(4) 0.0832(8) Uiso 1.000000 R . .
C60 C 0.35149(16) 0.98356(17) 0.48343(5) 0.0788(8) Uani 1.000000 . . .
H60a H 0.3661(11) 1.03736(18) 0.48959(16) 0.1182(12) Uiso 1.000000 GR . .
H60b H 0.3755(9) 0.9730(7) 0.46725(13) 0.1182(12) Uiso 1.000000 GR . .
H60c H 0.2923(2) 0.9790(8) 0.4800(3) 0.1182(12) Uiso 1.000000 GR . .
C71 C 0.42576(18) 0.56077(17) 0.52084(5) 0.0804(8) Uani 1.000000 . . .
H71a H 0.3780(5) 0.5454(12) 0.50884(5) 0.1206(12) Uiso 1.000000 GR . .
H71b H 0.4393(12) 0.6164(3) 0.51776(13) 0.1206(12) Uiso 1.000000 GR . .
H71c H 0.4718(8) 0.5269(9) 0.51782(13) 0.1206(12) Uiso 1.000000 GR . .
C38 C 0.49426(19) 0.65774(17) 0.75540(5) 0.0805(8) Uani 1.000000 . . .
H38a H 0.4825(12) 0.61096(18) 0.76566(17) 0.1207(12) Uiso 1.000000 GR . .
H38b H 0.5390(5) 0.6878(11) 0.76490(18) 0.1207(12) Uiso 1.000000 GR . .
H38c H 0.4459(8) 0.6915(10) 0.75260(5) 0.1207(12) Uiso 1.000000 GR . .
C37 C 0.59482(17) 0.57883(19) 0.73284(6) 0.0891(9) Uani 1.000000 . . .
H37a H 0.6404(4) 0.6099(4) 0.7414(4) 0.1337(13) Uiso 1.000000 GR . .
H37b H 0.5849(5) 0.5330(7) 0.7438(4) 0.1337(13) Uiso 1.000000 GR . .
H37c H 0.6079(8) 0.5602(11) 0.71576(7) 0.1337(13) Uiso 1.000000 GR . .
C53 C 0.66071(16) 0.63456(16) 0.52887(5) 0.0735(7) Uani 1.000000 . . .
H53a H 0.7107(5) 0.6482(3) 0.5214(3) 0.1103(10) Uiso 1.000000 GR . .
H53b H 0.6742(10) 0.6169(7) 0.54701(6) 0.1103(10) Uiso 1.000000 GR . .
H53c H 0.6325(5) 0.5918(4) 0.5186(3) 0.1103(10) Uiso 1.000000 GR . .
C72 C 0.3895(2) 0.46318(15) 0.55365(7) 0.0918(10) Uani 1.000000 . . .
H72a H 0.3741(14) 0.4565(3) 0.57134(17) 0.1377(14) Uiso 1.000000 GR . .
H72b H 0.3448(9) 0.4454(4) 0.5408(3) 0.1377(14) Uiso 1.000000 GR . .
H72c H 0.4380(5) 0.4314(2) 0.5518(5) 0.1377(14) Uiso 1.000000 GR . .
C41 C 0.22313(15) 0.6229(2) 0.64641(7) 0.0926(9) Uani 1.000000 . . .
H41a H 0.2009(3) 0.6438(13) 0.62927(17) 0.1389(14) Uiso 1.000000 GR . .
H41b H 0.1953(3) 0.5733(3) 0.6499(5) 0.1389(14) Uiso 1.000000 GR . .
H41c H 0.21504(17) 0.6619(11) 0.6600(3) 0.1389(14) Uiso 1.000000 GR . .
C40 C 0.3293(2) 0.54916(18) 0.62494(5) 0.0879(9) Uani 1.000000 . . .
H40a H 0.3047(12) 0.4976(4) 0.6282(2) 0.1318(13) Uiso 1.000000 GR . .
H40b H 0.3051(12) 0.5701(7) 0.60802(7) 0.1318(13) Uiso 1.000000 GR . .
H40c H 0.3879(2) 0.5425(10) 0.6247(3) 0.1318(13) Uiso 1.000000 GR . .
C7 C 0.74830(15) 0.65492(18) 0.60169(5) 0.0556(8) Uani 0.780(4) . P 1
H7a H 0.7662(8) 0.6058(3) 0.5939(3) 0.0834(12) Uiso 0.780(4) GR P 1
H7b H 0.7280(4) 0.6920(10) 0.5878(2) 0.0834(12) Uiso 0.780(4) GR P 1
H7c H 0.7941(5) 0.6791(11) 0.61265(10) 0.0834(12) Uiso 0.780(4) GR P 1
C8 C 0.5342(2) 0.46568(16) 0.61371(7) 0.0670(9) Uani 0.780(4) . P 1
H8a H 0.4886(9) 0.47946(16) 0.6006(3) 0.1006(13) Uiso 0.780(4) GR P 1
H8b H 0.5738(4) 0.4341(7) 0.6054(4) 0.1006(13) Uiso 0.780(4) GR P 1
H8c H 0.5143(12) 0.4347(7) 0.62779(10) 0.1006(13) Uiso 0.780(4) GR P 1
C74 C 0.7691(6) 0.6908(7) 0.6542(2) 0.065(3) Uani 0.220(4) . P -1
H74a H 0.802(2) 0.6534(18) 0.6656(13) 0.098(5) Uiso 0.220(4) GR P -1
H74b H 0.799(2) 0.706(4) 0.6395(2) 0.098(5) Uiso 0.220(4) GR P -1
H74c H 0.7580(6) 0.738(3) 0.6642(13) 0.098(5) Uiso 0.220(4) GR P -1
C73 C 0.5688(7) 0.4909(6) 0.6708(2) 0.062(3) Uani 0.220(4) . P -1
H73a H 0.536(4) 0.448(2) 0.6620(3) 0.092(5) Uiso 0.220(4) GR P -1
H73b H 0.6209(7) 0.469(3) 0.6787(11) 0.092(5) Uiso 0.220(4) GR P -1
H73c H 0.540(4) 0.5141(11) 0.6845(8) 0.092(5) Uiso 0.220(4) GR P -1
C18 C 0.7536(4) 0.8141(4) 0.69998(9) 0.0665(13) Uani 0.654(10) . P 2
H18a H 0.7524(4) 0.8114(18) 0.68091(9) 0.100(2) Uiso 0.654(10) GR P 2
H18b H 0.7862(6) 0.8598(9) 0.7067(5) 0.100(2) Uiso 0.654(10) GR P 2
H18c H 0.7776(7) 0.7652(10) 0.7078(5) 0.100(2) Uiso 0.654(10) GR P 2
C19 C 0.6731(3) 0.8347(5) 0.73853(8) 0.0754(19) Uani 0.654(10) . P 2
H19a H 0.7015(17) 0.8843(10) 0.74375(12) 0.113(3) Uiso 0.654(10) GR P 2
H19b H 0.6175(3) 0.8371(19) 0.74321(11) 0.113(3) Uiso 0.654(10) GR P 2
H19c H 0.7019(17) 0.7899(10) 0.74758(8) 0.113(3) Uiso 0.654(10) GR P 2
C20A C 0.6648(5) 0.7880(8) 0.7300(2) 0.0759(7) Uani 0.346(10) . P -2
H20a H 0.6075(6) 0.784(4) 0.7329(6) 0.1138(11) Uiso 0.346(10) GR P -2
H20b H 0.689(3) 0.7346(16) 0.7301(5) 0.1138(11) Uiso 0.346(10) GR P -2
H20c H 0.694(3) 0.820(2) 0.7440(2) 0.1138(11) Uiso 0.346(10) GR P -2
C10A C 0.7659(6) 0.8448(8) 0.7018(3) 0.0759(7) Uani 0.346(10) . P -2
H10a H 0.7686(10) 0.852(4) 0.6830(3) 0.1138(11) Uiso 0.346(10) GR P -2
H10b H 0.7828(15) 0.894(2) 0.7112(10) 0.1138(11) Uiso 0.346(10) GR P -2
H10c H 0.8020(8) 0.8012(18) 0.7082(11) 0.1138(11) Uiso 0.346(10) GR P -2
C26 C 0.2365(6) 0.8876(5) 0.75450(17) 0.0437(12) Uani 0.366(15) . P 3
H26a H 0.2355(19) 0.9455(5) 0.7525(6) 0.0655(17) Uiso 0.366(15) GR P 3
H26b H 0.1815(9) 0.8664(18) 0.7501(6) 0.0655(17) Uiso 0.366(15) GR P 3
H26c H 0.2563(16) 0.874(2) 0.77265(18) 0.0655(17) Uiso 0.366(15) GR P 3
C23 C 0.2930(5) 0.8513(3) 0.73611(15) 0.0437(12) Uani 0.366(15) . P 3
C22 C 0.3746(6) 0.8705(3) 0.74190(11) 0.0437(12) Uani 0.366(15) G P 3
H22 H 0.3919(6) 0.9034(3) 0.75651(11) 0.0524(14) Uiso 0.366(15) R P 3
C21 C 0.4310(4) 0.8415(4) 0.72631(13) 0.0437(12) Uani 0.366(15) G P 3
H21 H 0.4869(4) 0.8546(4) 0.73026(13) 0.0524(14) Uiso 0.366(15) R P 3
C20 C 0.4058(4) 0.7934(4) 0.70493(13) 0.0437(12) Uani 0.366(15) G P 3
C25 C 0.3242(4) 0.7743(4) 0.69914(13) 0.0437(12) Uani 0.366(15) G P 3
H25 H 0.3069(4) 0.7414(4) 0.68452(13) 0.0524(14) Uiso 0.366(15) R P 3
C24 C 0.2677(4) 0.8032(3) 0.71473(17) 0.0437(12) Uani 0.366(15) G P 3
H24 H 0.2119(4) 0.7901(3) 0.71077(17) 0.0524(14) Uiso 0.366(15) R P 3
C12A C 0.3184(3) 0.85694(15) 0.74288(8) 0.0418(7) Uani 0.634(15) . P -3
C17A C 0.4015(3) 0.87052(17) 0.74486(6) 0.0418(7) Uani 0.634(15) G P -3
H17b H 0.4272(3) 0.90186(17) 0.75880(6) 0.0502(8) Uiso 0.634(15) R P -3
C16A C 0.4471(2) 0.8382(2) 0.72643(8) 0.0418(7) Uani 0.634(15) G P -3
H16A H 0.5039(2) 0.8475(2) 0.72778(8) 0.0502(8) Uiso 0.634(15) R P -3
C15A C 0.4095(2) 0.7924(2) 0.70603(7) 0.0418(7) Uani 0.634(15) G P -3
C14A C 0.3263(2) 0.7788(2) 0.70405(7) 0.0418(7) Uani 0.634(15) G P -3
H14A H 0.3006(2) 0.7475(2) 0.69011(7) 0.0502(8) Uiso 0.634(15) R P -3
C13A C 0.2808(2) 0.81109(18) 0.72248(10) 0.0418(7) Uani 0.634(15) G P -3
H13A H 0.2239(2) 0.80181(18) 0.72113(10) 0.0502(8) Uiso 0.634(15) R P -3
C11A C 0.2677(5) 0.8944(3) 0.76244(14) 0.0632(14) Uani 0.634(15) . P -3
H11a H 0.2985(9) 0.8939(16) 0.77991(16) 0.095(2) Uiso 0.634(15) GR P -3
H11b H 0.2546(15) 0.9494(6) 0.7573(3) 0.095(2) Uiso 0.634(15) GR P -3
H11c H 0.2173(10) 0.8641(10) 0.7628(5) 0.095(2) Uiso 0.634(15) GR P -3
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Al 0.21258 0.24606 6.42020 1.90020 1.59360 1.96460 3.03870 0.74260 31.54720
85.08860 1.11510 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -9 20 0.0861
0 -11 -8 0.1326
8 -5 13 0.0418
8 -7 -2 0.0616
11 -2 0 0.0375
10 -1 5 0.0323
8 1 18 0.0927
10 -3 -6 0.0487
5 9 -4 0.0599
6 9 -12 0.0751
0 10 -14 0.0751
-1 11 2 0.0771
-6 8 -12 0.0656
-7 8 6 0.0864
-7 7 -11 0.0580
-9 5 -8 0.0504
-10 3 -6 0.0513
-11 -2 6 0.0650
-8 -5 -12 0.1100
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C2 H2 119.41(11) . . ?
C1 C2 H2 119.41(10) . . ?
C1 C2 C3 121.18(17) . . ?
C74 C2 H2 4.1(5) . . ?
C74 C2 C3 115.4(5) . . ?
C74 C2 C1 123.4(5) . . ?
C5 C6 H6 119.49(12) . . ?
C1 C6 H6 119.49(10) . . ?
C1 C6 C5 121.03(17) . . ?
C73 C6 H6 10.6(4) . . ?
C73 C6 C5 120.3(5) . . ?
C73 C6 C1 117.6(5) . . ?
H5 C5 C6 120.13(12) . . ?
C4 C5 C6 119.75(17) . . ?
C4 C5 H5 120.13(10) . . ?
C8 C5 C6 123.2(2) . . ?
C8 C5 H5 3.41(15) . . ?
C8 C5 C4 117.0(2) . . ?
H3 C3 C2 120.15(11) . . ?
C4 C3 C2 119.70(16) . . ?
C4 C3 H3 120.15(9) . . ?
C7 C3 C2 120.8(2) . . ?
C7 C3 H3 1.66(14) . . ?
C7 C3 C4 119.47(18) . . ?
H17 C17 H17a 29.8 . . ?
C16 C17 H17a 107.86(12) . . ?
C16 C17 H17 102.77(13) . . ?
C18 C17 H17a 107.9(3) . . ?
C18 C17 H17 85.9(3) . . ?
C18 C17 C16 118.5(3) . . ?
C19 C17 H17a 107.9(3) . . ?
C19 C17 H17 135.9(3) . . ?
C19 C17 C16 105.0(3) . . ?
C19 C17 C18 109.4(3) . . ?
C20A C17 H17a 76.5(6) . . ?
C20A C17 H17 102.8(6) . . ?
C20A C17 C16 126.5(6) . . ?
C20A C17 C18 109.5(4) . . ?
C20A C17 C19 33.3(5) . . ?
C10A C17 H17a 126.8(5) . . ?
C10A C17 H17 102.8(5) . . ?
C10A C17 C16 105.4(5) . . ?
C10A C17 C18 19.1(5) . . ?
C10A C17 C19 102.1(5) . . ?
C10A C17 C20A 113.5(5) . . ?
Al1 Al2 C4 93.94(5) . . ?
N4 Al2 C4 122.76(7) . . ?
N4 Al2 Al1 131.00(4) . . ?
N3 Al2 C4 113.71(7) . . ?
N3 Al2 Al1 129.11(4) . . ?
N3 Al2 N4 67.94(5) . . ?
C3 C4 C5 109.82(15) . . ?
Al2 C4 C5 106.13(11) . . ?
Al2 C4 C3 100.77(11) . . ?
H4 C4 C5 113.08(10) . . ?
H4 C4 C3 113.08(9) . . ?
H4 C4 Al2 113.08(5) . . ?
C6 C1 C2 109.37(15) . . ?
H1 C1 C2 113.09(10) . . ?
H1 C1 C6 113.09(10) . . ?
Al1 C1 C2 109.27(12) . . ?
Al1 C1 C6 97.90(12) . . ?
Al1 C1 H1 113.09(5) . . ?
C1 Al1 Al2 93.73(5) . . ?
N1 Al1 Al2 132.88(4) . . ?
N1 Al1 C1 120.77(7) . . ?
N2 Al1 Al2 131.41(5) . . ?
N2 Al1 C1 110.92(7) . . ?
N2 Al1 N1 68.17(5) . . ?
C9 N1 Al1 90.22(9) . . ?
C11 N1 Al1 143.15(10) . . ?
C11 N1 C9 126.26(13) . . ?
C10 N4 Al2 90.44(9) . . ?
C61 N4 Al2 142.85(11) . . ?
C61 N4 C10 125.31(14) . . ?
C10 N3 Al2 91.77(9) . . ?
C42 N3 Al2 139.58(10) . . ?
C42 N3 C10 125.47(13) . . ?
C9 N2 Al1 91.76(9) . . ?
C30 N2 Al1 137.66(11) . . ?
C30 N2 C9 126.26(13) . . ?
N3 C10 N4 109.47(14) . . ?
C54 C10 N4 127.47(14) . . ?
C54 C10 N3 122.87(14) . . ?
N2 C9 N1 109.78(13) . . ?
C20 C9 N1 126.1(3) . . ?
C20 C9 N2 123.9(3) . . ?
C15A C9 N1 125.7(2) . . ?
C15A C9 N2 124.48(19) . . ?
C15A C9 C20 3.1(5) . . ?
C12 C11 N1 122.15(14) . . ?
C16 C11 N1 117.64(15) . . ?
C16 C11 C12 120.16(16) . . ?
C43 C42 N3 118.81(14) . . ?
C47 C42 N3 120.24(15) . . ?
C47 C42 C43 120.70(15) . . ?
C55 C54 C10 118.17(14) . . ?
C59 C54 C10 123.40(16) . . ?
C59 C54 C55 118.41(16) . . ?
H55 C55 C54 119.68(10) . . ?
C56 C55 C54 120.64(16) . . ?
C56 C55 H55 119.68(11) . . ?
C27 C12 C11 123.01(16) . . ?
C13 C12 C11 118.17(18) . . ?
C13 C12 C27 118.81(18) . . ?
C62 C61 N4 121.43(15) . . ?
C66 C61 N4 117.79(15) . . ?
C66 C61 C62 120.76(16) . . ?
C43 C44 H44 119.35(11) . . ?
C45 C44 H44 119.35(11) . . ?
C45 C44 C43 121.29(18) . . ?
C31 C30 N2 120.31(17) . . ?
C35 C30 N2 118.32(17) . . ?
C35 C30 C31 121.06(17) . . ?
C44 C43 C42 118.76(16) . . ?
C48 C43 C42 122.43(14) . . ?
C48 C43 C44 118.80(16) . . ?
H56 C56 C55 119.38(11) . . ?
C57 C56 C55 121.23(19) . . ?
C57 C56 H56 119.38(12) . . ?
C51 C47 C42 123.79(16) . . ?
C46 C47 C42 117.49(17) . . ?
C46 C47 C51 118.68(16) . . ?
H59 C59 C54 119.98(11) . . ?
C58 C59 C54 120.03(18) . . ?
C58 C59 H59 119.98(11) . . ?
C58 C57 C56 117.87(18) . . ?
C60 C57 C56 120.3(2) . . ?
C60 C57 C58 121.84(19) . . ?
C11 C16 C17 121.56(18) . . ?
C15 C16 C17 119.55(19) . . ?
C15 C16 C11 118.83(19) . . ?
C57 C58 C59 121.79(17) . . ?
H58 C58 C59 119.10(11) . . ?
H58 C58 C57 119.10(11) . . ?
H51 C51 C47 107.69(10) . . ?
C52 C51 C47 111.57(19) . . ?
C52 C51 H51 107.69(11) . . ?
C53 C51 C47 111.49(17) . . ?
C53 C51 H51 107.69(13) . . ?
C53 C51 C52 110.52(18) . . ?
C36 C31 C30 123.59(17) . . ?
C32 C31 C30 117.7(2) . . ?
C32 C31 C36 118.6(2) . . ?
H46 C46 C47 118.81(11) . . ?
C45 C46 C47 122.37(17) . . ?
C45 C46 H46 118.81(11) . . ?
C46 C45 C44 119.37(17) . . ?
H45 C45 C44 120.32(11) . . ?
H45 C45 C46 120.32(11) . . ?
H48 C48 C43 107.74(9) . . ?
C49 C48 C43 112.08(15) . . ?
C49 C48 H48 107.74(11) . . ?
C50 C48 C43 110.83(16) . . ?
C50 C48 H48 107.74(10) . . ?
C50 C48 C49 110.51(16) . . ?
H27 C27 C12 108.08(10) . . ?
C28 C27 C12 110.93(16) . . ?
C28 C27 H27 108.08(12) . . ?
C29 C27 C12 111.25(18) . . ?
C29 C27 H27 108.08(12) . . ?
C29 C27 C28 110.30(17) . . ?
C67 C62 C61 123.22(16) . . ?
C63 C62 C61 117.97(19) . . ?
C63 C62 C67 118.82(18) . . ?
C34 C35 C30 118.5(2) . . ?
C39 C35 C30 122.33(16) . . ?
C39 C35 C34 119.2(2) . . ?
H15 C15 C16 119.38(13) . . ?
C14 C15 C16 121.2(2) . . ?
C14 C15 H15 119.38(12) . . ?
C66 C70 H70 108.01(10) . . ?
C71 C70 H70 108.01(14) . . ?
C71 C70 C66 111.1(2) . . ?
C72 C70 H70 108.01(17) . . ?
C72 C70 C66 112.88(18) . . ?
C72 C70 C71 108.65(19) . . ?
C70 C66 C61 121.93(16) . . ?
C65 C66 C61 118.31(19) . . ?
C65 C66 C70 119.76(18) . . ?
H36 C36 C31 107.35(10) . . ?
C38 C36 C31 111.81(19) . . ?
C38 C36 H36 107.35(13) . . ?
C37 C36 C31 112.2(2) . . ?
C37 C36 H36 107.35(14) . . ?
C37 C36 C38 110.5(2) . . ?
H67 C67 C62 108.20(10) . . ?
C68 C67 C62 110.58(17) . . ?
C68 C67 H67 108.20(13) . . ?
C69 C67 C62 111.56(18) . . ?
C69 C67 H67 108.20(11) . . ?
C69 C67 C68 110.00(16) . . ?
H68a C68 C67 109.5 . . ?
H68b C68 C67 109.5 . . ?
H68b C68 H68a 109.5 . . ?
H68c C68 C67 109.5 . . ?
H68c C68 H68a 109.5 . . ?
H68c C68 H68b 109.5 . . ?
H13 C13 C12 118.89(13) . . ?
C14 C13 C12 122.2(2) . . ?
C14 C13 H13 118.89(13) . . ?
C13 C14 C15 119.37(19) . . ?
H14 C14 C15 120.31(12) . . ?
H14 C14 C13 120.31(13) . . ?
C34 C33 H33 119.84(13) . . ?
C32 C33 H33 119.84(14) . . ?
C32 C33 C34 120.3(2) . . ?
H49a C49 C48 109.5 . . ?
H49b C49 C48 109.5 . . ?
H49b C49 H49a 109.5 . . ?
H49c C49 C48 109.5 . . ?
H49c C49 H49a 109.5 . . ?
H49c C49 H49b 109.5 . . ?
C33 C34 C35 121.0(2) . . ?
H34 C34 C35 119.50(15) . . ?
H34 C34 C33 119.50(13) . . ?
H69a C69 C67 109.5 . . ?
H69b C69 C67 109.5 . . ?
H69b C69 H69a 109.5 . . ?
H69c C69 C67 109.5 . . ?
H69c C69 H69a 109.5 . . ?
H69c C69 H69b 109.5 . . ?
H52a C52 C51 109.5 . . ?
H52b C52 C51 109.5 . . ?
H52b C52 H52a 109.5 . . ?
H52c C52 C51 109.5 . . ?
H52c C52 H52a 109.5 . . ?
H52c C52 H52b 109.5 . . ?
C33 C32 C31 121.4(2) . . ?
H32 C32 C31 119.31(15) . . ?
H32 C32 C33 119.31(14) . . ?
H50a C50 C48 109.5 . . ?
H50b C50 C48 109.5 . . ?
H50b C50 H50a 109.5 . . ?
H50c C50 C48 109.5 . . ?
H50c C50 H50a 109.5 . . ?
H50c C50 H50b 109.5 . . ?
H39 C39 C35 107.54(10) . . ?
C41 C39 C35 111.3(2) . . ?
C41 C39 H39 107.54(15) . . ?
C40 C39 C35 111.5(2) . . ?
C40 C39 H39 107.54(13) . . ?
C40 C39 C41 111.1(2) . . ?
H28a C28 C27 109.5 . . ?
H28b C28 C27 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C27 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
C63 C64 H64 120.05(13) . . ?
C65 C64 H64 120.05(13) . . ?
C65 C64 C63 119.9(2) . . ?
C64 C63 C62 121.9(2) . . ?
H63 C63 C62 119.05(13) . . ?
H63 C63 C64 119.05(13) . . ?
H29a C29 C27 109.5 . . ?
H29b C29 C27 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C27 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
C64 C65 C66 121.1(2) . . ?
H65 C65 C66 119.43(13) . . ?
H65 C65 C64 119.43(13) . . ?
H60a C60 C57 109.5 . . ?
H60b C60 C57 109.5 . . ?
H60b C60 H60a 109.5 . . ?
H60c C60 C57 109.5 . . ?
H60c C60 H60a 109.5 . . ?
H60c C60 H60b 109.5 . . ?
H71a C71 C70 109.5 . . ?
H71b C71 C70 109.5 . . ?
H71b C71 H71a 109.5 . . ?
H71c C71 C70 109.5 . . ?
H71c C71 H71a 109.5 . . ?
H71c C71 H71b 109.5 . . ?
H38a C38 C36 109.5 . . ?
H38b C38 C36 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 C36 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
H37a C37 C36 109.5 . . ?
H37b C37 C36 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C36 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
H53a C53 C51 109.5 . . ?
H53b C53 C51 109.5 . . ?
H53b C53 H53a 109.5 . . ?
H53c C53 C51 109.5 . . ?
H53c C53 H53a 109.5 . . ?
H53c C53 H53b 109.5 . . ?
H72a C72 C70 109.5 . . ?
H72b C72 C70 109.5 . . ?
H72b C72 H72a 109.5 . . ?
H72c C72 C70 109.5 . . ?
H72c C72 H72a 109.5 . . ?
H72c C72 H72b 109.5 . . ?
H41a C41 C39 109.5 . . ?
H41b C41 C39 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C39 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
H40a C40 C39 109.5 . . ?
H40b C40 C39 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 C39 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
H7a C7 C3 109.5 . . ?
H7b C7 C3 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 C3 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
H8a C8 C5 109.5 . . ?
H8b C8 C5 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C5 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H74a C74 C2 109.5 . . ?
H74b C74 C2 109.5 . . ?
H74b C74 H74a 109.5 . . ?
H74c C74 C2 109.5 . . ?
H74c C74 H74a 109.5 . . ?
H74c C74 H74b 109.5 . . ?
H73a C73 C6 109.5 . . ?
H73b C73 C6 109.5 . . ?
H73b C73 H73a 109.5 . . ?
H73c C73 C6 109.5 . . ?
H73c C73 H73a 109.5 . . ?
H73c C73 H73b 109.5 . . ?
H18a C18 C17 109.5 . . ?
H18b C18 C17 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C17 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H19a C19 C17 109.5 . . ?
H19b C19 C17 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C17 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H20a C20A C17 109.5 . . ?
H20b C20A C17 109.5 . . ?
H20b C20A H20a 109.5 . . ?
H20c C20A C17 109.5 . . ?
H20c C20A H20a 109.5 . . ?
H20c C20A H20b 109.5 . . ?
H10a C10A C17 109.5 . . ?
H10b C10A C17 109.5 . . ?
H10b C10A H10a 109.5 . . ?
H10c C10A C17 109.5 . . ?
H10c C10A H10a 109.5 . . ?
H10c C10A H10b 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
C23 C26 H26a 109.5 . . ?
C23 C26 H26b 109.5 . . ?
C23 C26 H26c 109.5 . . ?
C22 C23 C26 115.2 . . ?
C24 C23 C26 124.8 . . ?
C24 C23 C22 120.0 . . ?
H22 C22 C23 120.0(2) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0(2) . . ?
H21 C21 C22 120.0(2) . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0(2) . . ?
C21 C20 C9 125.9(4) . . ?
C25 C20 C9 114.1(5) . . ?
C25 C20 C21 120.0 . . ?
H25 C25 C20 120.0(2) . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H25 120.0(2) . . ?
C25 C24 C23 120.0 . . ?
H24 C24 C23 120.0(2) . . ?
H24 C24 C25 120.0(2) . . ?
C13A C12A C17A 120.0 . . ?
C11A C12A C17A 120.2 . . ?
C11A C12A C13A 119.7 . . ?
H17b C17A C12A 120.00(14) . . ?
C16A C17A C12A 120.0 . . ?
C16A C17A H17b 120.00(14) . . ?
H16A C16A C17A 120.00(14) . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.00(14) . . ?
C16A C15A C9 119.2(3) . . ?
C14A C15A C9 120.8(3) . . ?
C14A C15A C16A 120.0 . . ?
H14A C14A C15A 120.00(14) . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.00(14) . . ?
C14A C13A C12A 120.0 . . ?
H13A C13A C12A 120.00(14) . . ?
H13A C13A C14A 120.00(14) . . ?
H11a C11A C12A 109.5 . . ?
H11b C11A C12A 109.5 . . ?
H11b C11A H11a 109.5 . . ?
H11c C11A C12A 109.5 . . ?
H11c C11A H11a 109.5 . . ?
H11c C11A H11b 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 H2 0.9500 . ?
C2 C3 1.335(3) . ?
C2 C1 1.498(2) . ?
C2 C74 1.497(11) . ?
C6 H6 0.9500 . ?
C6 C5 1.340(3) . ?
C6 C1 1.497(3) . ?
C6 C73 1.558(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.505(3) . ?
C5 C8 1.495(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.509(3) . ?
C3 C7 1.505(3) . ?
C17 H17a 1.0000 . ?
C17 H17 1.0000 . ?
C17 C16 1.503(3) . ?
C17 C18 1.468(6) . ?
C17 C19 1.642(5) . ?
C17 C20A 1.345(9) . ?
C17 C10A 1.674(11) . ?
Al2 C4 2.0188(17) . ?
Al2 Al1 2.5605(6) . ?
Al2 N4 1.9733(14) . ?
Al2 N3 1.9379(13) . ?
C4 H4 1.0000 . ?
C1 H1 1.0000 . ?
C1 Al1 2.0093(18) . ?
Al1 N1 1.9688(13) . ?
Al1 N2 1.9357(13) . ?
N1 C9 1.339(2) . ?
N1 C11 1.426(2) . ?
N4 C10 1.335(2) . ?
N4 C61 1.431(2) . ?
N3 C10 1.3418(19) . ?
N3 C42 1.4256(19) . ?
N2 C9 1.336(2) . ?
N2 C30 1.431(2) . ?
C10 C54 1.480(2) . ?
C9 C20 1.495(3) . ?
C9 C15A 1.490(2) . ?
C11 C12 1.396(2) . ?
C11 C16 1.408(2) . ?
C42 C43 1.399(2) . ?
C42 C47 1.414(2) . ?
C54 C55 1.393(2) . ?
C54 C59 1.399(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.383(3) . ?
C12 C27 1.517(3) . ?
C12 C13 1.398(3) . ?
C61 C62 1.401(3) . ?
C61 C66 1.408(2) . ?
C44 H44 0.9500 . ?
C44 C43 1.396(2) . ?
C44 C45 1.379(3) . ?
C30 C31 1.409(3) . ?
C30 C35 1.404(3) . ?
C43 C48 1.518(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.387(3) . ?
C47 C51 1.518(3) . ?
C47 C46 1.399(3) . ?
C59 H59 0.9500 . ?
C59 C58 1.381(3) . ?
C57 C58 1.387(3) . ?
C57 C60 1.512(3) . ?
C16 C15 1.394(3) . ?
C58 H58 0.9500 . ?
C51 H51 1.0000 . ?
C51 C52 1.530(3) . ?
C51 C53 1.529(3) . ?
C31 C36 1.510(3) . ?
C31 C32 1.402(3) . ?
C46 H46 0.9500 . ?
C46 C45 1.366(3) . ?
C45 H45 0.9500 . ?
C48 H48 1.0000 . ?
C48 C49 1.526(3) . ?
C48 C50 1.514(3) . ?
C27 H27 1.0000 . ?
C27 C28 1.536(3) . ?
C27 C29 1.530(3) . ?
C62 C67 1.513(3) . ?
C62 C63 1.394(3) . ?
C35 C34 1.395(3) . ?
C35 C39 1.510(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.372(4) . ?
C70 H70 1.0000 . ?
C70 C66 1.511(3) . ?
C70 C71 1.521(3) . ?
C70 C72 1.530(3) . ?
C66 C65 1.396(3) . ?
C36 H36 1.0000 . ?
C36 C38 1.526(3) . ?
C36 C37 1.539(3) . ?
C67 H67 1.0000 . ?
C67 C68 1.535(3) . ?
C67 C69 1.537(3) . ?
C68 H68a 0.9800 . ?
C68 H68b 0.9800 . ?
C68 H68c 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.363(3) . ?
C14 H14 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.375(4) . ?
C33 C32 1.373(4) . ?
C49 H49a 0.9800 . ?
C49 H49b 0.9800 . ?
C49 H49c 0.9800 . ?
C34 H34 0.9500 . ?
C69 H69a 0.9800 . ?
C69 H69b 0.9800 . ?
C69 H69c 0.9800 . ?
C52 H52a 0.9800 . ?
C52 H52b 0.9800 . ?
C52 H52c 0.9800 . ?
C32 H32 0.9500 . ?
C50 H50a 0.9800 . ?
C50 H50b 0.9800 . ?
C50 H50c 0.9800 . ?
C39 H39 1.0000 . ?
C39 C41 1.528(3) . ?
C39 C40 1.518(3) . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C64 H64 0.9500 . ?
C64 C63 1.366(4) . ?
C64 C65 1.372(4) . ?
C63 H63 0.9500 . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
C65 H65 0.9500 . ?
C60 H60a 0.9800 . ?
C60 H60b 0.9800 . ?
C60 H60c 0.9800 . ?
C71 H71a 0.9800 . ?
C71 H71b 0.9800 . ?
C71 H71c 0.9800 . ?
C38 H38a 0.9800 . ?
C38 H38b 0.9800 . ?
C38 H38c 0.9800 . ?
C37 H37a 0.9800 . ?
C37 H37b 0.9800 . ?
C37 H37c 0.9800 . ?
C53 H53a 0.9800 . ?
C53 H53b 0.9800 . ?
C53 H53c 0.9800 . ?
C72 H72a 0.9800 . ?
C72 H72b 0.9800 . ?
C72 H72c 0.9800 . ?
C41 H41a 0.9800 . ?
C41 H41b 0.9800 . ?
C41 H41c 0.9800 . ?
C40 H40a 0.9800 . ?
C40 H40b 0.9800 . ?
C40 H40c 0.9800 . ?
C7 H7a 0.9800 . ?
C7 H7b 0.9800 . ?
C7 H7c 0.9800 . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C74 H74a 0.9800 . ?
C74 H74b 0.9800 . ?
C74 H74c 0.9800 . ?
C73 H73a 0.9800 . ?
C73 H73b 0.9800 . ?
C73 H73c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C20A H20a 0.9800 . ?
C20A H20b 0.9800 . ?
C20A H20c 0.9800 . ?
C10A H10a 0.9800 . ?
C10A H10b 0.9800 . ?
C10A H10c 0.9800 . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C26 C23 1.534(7) . ?
C23 C22 1.3900 . ?
C23 C24 1.3900 . ?
C22 H22 0.9500 . ?
C22 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C20 1.3900 . ?
C20 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C24 H24 0.9500 . ?
C12A C17A 1.3900 . ?
C12A C13A 1.3900 . ?
C12A C11A 1.521(4) . ?
C17A H17b 0.9500 . ?
C17A C16A 1.3900 . ?
C16A H16A 0.9500 . ?
C16A C15A 1.3900 . ?
C15A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C14A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C11A H11a 0.9800 . ?
C11A H11b 0.9800 . ?
C11A H11c 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 C5 -34.20(19) . . . . ?
C2 C3 C4 Al2 77.46(16) . . . . ?
C2 C1 C6 C5 -33.69(17) . . . . ?
C2 C1 C6 C73 134.5(4) . . . . ?
C6 C5 C4 C3 33.65(19) . . . . ?
C6 C5 C4 Al2 -74.47(17) . . . . ?
C5 C4 C3 C7 144.05(17) . . . . ?
C17 C16 C11 N1 -5.8(2) . . . . ?
C17 C16 C11 C12 176.74(19) . . . . ?
C17 C16 C15 C14 -177.1(2) . . . . ?
Al2 N4 C10 N3 5.63(9) . . . . ?
Al2 N4 C10 C54 -169.45(8) . . . . ?
Al2 N4 C61 C62 92.35(19) . . . . ?
Al2 N4 C61 C66 -86.25(19) . . . . ?
Al2 N3 C10 N4 -5.74(9) . . . . ?
Al2 N3 C10 C54 169.62(8) . . . . ?
Al2 N3 C42 C43 -78.40(17) . . . . ?
Al2 N3 C42 C47 95.84(17) . . . . ?
Al1 N1 C9 N2 2.36(10) . . . . ?
Al1 N1 C9 C20 -172.2(4) . . . . ?
Al1 N1 C9 C15A -176.0(2) . . . . ?
Al1 N1 C11 C12 98.04(18) . . . . ?
Al1 N1 C11 C16 -79.32(19) . . . . ?
Al1 N2 C9 N1 -2.40(10) . . . . ?
Al1 N2 C9 C20 172.3(4) . . . . ?
Al1 N2 C9 C15A 176.0(2) . . . . ?
Al1 N2 C30 C31 90.41(18) . . . . ?
Al1 N2 C30 C35 -83.20(18) . . . . ?
N1 C9 N2 C30 157.57(13) . . . . ?
N1 C9 C20 C21 -44.2(4) . . . . ?
N1 C9 C20 C25 135.1(3) . . . . ?
N1 C9 C15A C16A -41.8(3) . . . . ?
N1 C9 C15A C14A 137.60(19) . . . . ?
N1 C11 C12 C27 2.13(18) . . . . ?
N1 C11 C12 C13 -177.12(17) . . . . ?
N1 C11 C16 C15 176.90(16) . . . . ?
N4 C10 N3 C42 157.45(12) . . . . ?
N4 C10 C54 C55 139.23(17) . . . . ?
N4 C10 C54 C59 -39.31(19) . . . . ?
N4 C61 C62 C67 0.2(2) . . . . ?
N4 C61 C62 C63 -179.4(2) . . . . ?
N4 C61 C66 C70 -0.70(19) . . . . ?
N4 C61 C66 C65 179.76(18) . . . . ?
N3 C10 C54 C55 -35.25(17) . . . . ?
N3 C10 C54 C59 146.22(15) . . . . ?
N3 C42 C43 C44 173.19(15) . . . . ?
N3 C42 C43 C48 -5.36(18) . . . . ?
N3 C42 C47 C51 3.25(19) . . . . ?
N3 C42 C47 C46 -174.34(16) . . . . ?
N2 C9 C20 C21 141.9(3) . . . . ?
N2 C9 C20 C25 -38.8(3) . . . . ?
N2 C9 C15A C16A 140.04(19) . . . . ?
N2 C9 C15A C14A -40.5(3) . . . . ?
N2 C30 C31 C36 5.0(2) . . . . ?
N2 C30 C31 C32 -173.01(17) . . . . ?
N2 C30 C35 C34 172.87(16) . . . . ?
N2 C30 C35 C39 -6.43(19) . . . . ?
C10 C54 C55 C56 -178.90(16) . . . . ?
C10 C54 C59 C58 179.88(17) . . . . ?
C9 C20 C21 C22 179.2(2) . . . . ?
C9 C20 C25 C24 -179.33(19) . . . . ?
C9 C15A C16A C17A 179.44(14) . . . . ?
C9 C15A C14A C13A -179.43(14) . . . . ?
C11 C12 C27 C28 -118.76(19) . . . . ?
C11 C12 C27 C29 118.06(19) . . . . ?
C11 C12 C13 C14 0.5(2) . . . . ?
C11 C16 C15 C14 0.2(2) . . . . ?
C42 C43 C44 C45 1.18(19) . . . . ?
C42 C43 C48 C49 -124.73(18) . . . . ?
C42 C43 C48 C50 111.29(18) . . . . ?
C42 C47 C51 C52 121.57(19) . . . . ?
C42 C47 C51 C53 -114.3(2) . . . . ?
C42 C47 C46 C45 1.4(2) . . . . ?
C54 C55 C56 C57 -0.8(2) . . . . ?
C54 C59 C58 C57 -1.4(2) . . . . ?
C55 C56 C57 C58 0.8(2) . . . . ?
C55 C56 C57 C60 -179.8(2) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C61 C62 C67 C68 118.1(2) . . . . ?
C61 C62 C67 C69 -119.1(2) . . . . ?
C61 C62 C63 C64 -0.4(3) . . . . ?
C61 C66 C70 C71 -97.6(2) . . . . ?
C61 C66 C70 C72 140.0(2) . . . . ?
C61 C66 C65 C64 -0.1(3) . . . . ?
C44 C43 C48 C49 56.73(18) . . . . ?
C44 C43 C48 C50 -67.25(18) . . . . ?
C44 C45 C46 C47 -1.2(2) . . . . ?
C30 C31 C36 C38 119.2(2) . . . . ?
C30 C31 C36 C37 -115.9(2) . . . . ?
C30 C31 C32 C33 0.3(2) . . . . ?
C30 C35 C34 C33 0.2(2) . . . . ?
C30 C35 C39 C41 -119.9(2) . . . . ?
C30 C35 C39 C40 115.3(2) . . . . ?
C56 C57 C58 C59 0.3(2) . . . . ?
C59 C58 C57 C60 -179.1(2) . . . . ?
C16 C15 C14 C13 0.4(2) . . . . ?
C31 C32 C33 C34 -0.8(2) . . . . ?
C62 C63 C64 C65 1.5(3) . . . . ?
C35 C34 C33 C32 0.5(2) . . . . ?
C70 C66 C65 C64 -179.7(2) . . . . ?
C66 C65 C64 C63 -1.2(3) . . . . ?
C26 C23 C22 C21 -179.3(3) . . . . ?
C26 C23 C24 C25 179.2(4) . . . . ?
C23 C22 C21 C20 0.0(4) . . . . ?
C23 C24 C25 C20 -0.0(4) . . . . ?
C22 C21 C20 C25 -0.0(4) . . . . ?
C21 C20 C25 C24 0.0(5) . . . . ?
C12A C17A C16A C15A 0.0(2) . . . . ?
C12A C13A C14A C15A 0.0(2) . . . . ?
C17A C16A C15A C14A -0.0(2) . . . . ?
C16A C15A C14A C13A 0.0(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.006 0.223 0.376 284.4 51.2 '1 hexane'
2 -0.006 -0.223 0.624 284.4 51.2 '1 hexane'
3 0.006 0.277 0.876 284.4 51.2 '1 hexane'
4 -0.006 0.723 0.124 284.4 51.2 '1 hexane'
5 0.250 0.678 0.500 8.2 0.0 ?
6 0.250 0.822 0.000 8.2 0.0 ?
7 0.506 0.723 0.876 284.4 51.2 '1 hexane'
8 0.506 0.777 0.376 284.4 51.2 '1 hexane'
9 0.494 0.223 0.624 284.4 51.2 '1 hexane'
10 0.494 0.277 0.124 284.4 51.2 '1 hexane'
11 0.750 0.178 0.000 8.2 0.0 ?
12 0.750 0.322 0.500 8.2 0.0 ?
