# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_mc16071
_database_code_depnum_ccdc_archive 'CCDC 1583369'
_audit_update_record             
;
2017-11-01 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;
_audit_creation_date             2016-08-26
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H86 Al2 N4, C6 D6'
_chemical_formula_sum            'C90 H86 Al2 D6 N4'
_chemical_formula_weight         1289.67
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C90 H92 Al2 N4'
_chemical_oxdiff_usercomment     '@ 120 K SU403'
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'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'I 1 a 1'
_space_group_name_Hall           'I -2ya'
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'

_cell_length_a                   15.4666(6)
_cell_length_b                   15.1699(5)
_cell_length_c                   30.7695(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.336(4)
_cell_angle_gamma                90
_cell_volume                     7078.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7490
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      75.8930
_cell_measurement_theta_min      4.0980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2744
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -7 1 0.0315
8 -4 -13 0.0430
-6 8 2 0.0696
-6 -7 -5 0.0230
6 -8 -1 0.0569
0 0 20 0.0620
0 0 -20 0.0203
7 -6 3 0.0631
-9 4 -2 0.0506
7 7 -1 0.0480

_exptl_crystal_recrystallization_method 
'The material was recrystallised from d6-benzene by slow evaporation'
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.08
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
-7.0213 -6.9770 1.0442 -0.9694 0.2315 0.0766
7.9672 -4.0078 -13.0308 0.0930 -0.7874 0.6504
-5.9754 8.0112 2.0209 0.1406 0.2226 -0.9732
-6.0322 -6.9737 -4.9581 -0.9970 -0.0699 0.0589
5.9773 -8.0122 -1.0214 -0.1239 -0.1764 0.9873
0.0376 -0.0205 19.9905 0.3350 0.9232 0.2805
-0.0376 0.0205 -19.9905 -0.3350 -0.9232 -0.2805
6.9910 -6.0203 2.9691 0.1520 -0.0203 0.9591
-8.9958 4.0261 -1.9568 -0.4170 0.1194 -0.9272
7.0213 6.9770 -1.0442 0.9694 -0.2315 -0.0766

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1336
_diffrn_reflns_av_unetI/netI     0.1270
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            34446
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.497
_diffrn_reflns_theta_min         4.122
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  27.00   1.00    5.00    --  -43.17  57.00 120.00   97
  2  ω    -66.00  29.00   1.00    5.00    --  -43.17  38.00  30.00   95
  3  ω    -96.00  -2.00   1.00    5.00    --  -43.17 125.00-180.00   94
  4  ω     82.00 178.00   1.00   17.00    --  111.00  66.00  93.13   96
  5  ω     40.00 135.00   1.00   17.00    --  111.00 -45.00 -60.00   95
  6  ω     39.00 121.00   1.00   17.00    --  111.00-125.00-150.00   82
  7  ω     40.00 135.00   1.00   17.00    --  111.00 -45.00 150.00   95
  8  ω     94.00 178.00   1.00   17.00    --  111.00 125.00-150.00   84
  9  ω     80.00 178.00   1.00   17.00    --  111.00  77.00 -60.00   98
 10  ω     87.00 178.00   1.00   17.00    --  111.00  30.00  30.00   91
 11  ω   -113.00 -17.00   1.00    5.00    --  -43.17 -57.00  90.00   96
 12  ω   -117.00 -12.00   1.00    5.00    --  -43.17 -77.00   0.00  105
 13  ω   -113.00 -17.00   1.00    5.00    --  -43.17 -57.00-150.00   96
 14  ω     30.00 109.00   1.00   17.00    --  111.00 -94.00 -60.00   79
 15  ω     83.00 178.00   1.00   17.00    --  111.00  61.00 -90.00   95
 16  ω     83.00 163.00   1.00   17.00    --  111.00  61.00  60.00   80
 17  ω     66.00 178.00   1.00   17.00    --  111.00  15.00-150.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0731029000
_diffrn_orient_matrix_UB_12      0.0678694000
_diffrn_orient_matrix_UB_13      0.0166876000
_diffrn_orient_matrix_UB_21      -0.0241907000
_diffrn_orient_matrix_UB_22      -0.0019216000
_diffrn_orient_matrix_UB_23      0.0462254000
_diffrn_orient_matrix_UB_31      0.0662379000
_diffrn_orient_matrix_UB_32      -0.0755688000
_diffrn_orient_matrix_UB_33      0.0138315000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.8
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                8661
_reflns_number_total             13900
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.28(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         13900
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      0.916
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0947P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1875
_refine_special_details          
;
The space group assignment is correct.  Higher symmetry I2/a results in unacceptable disorder of some phenyl rings and of the Cp* group.


The diffraction pattern was a twin and consisted of two patterns with very little overlap.  The best refinement outcome was found by working
only with those reflections from the first componenet.  

#===============================================================================
The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<<
#===============================================================================
     Format: alert-number_ALERT_alert-type_alert-level text
 
129_ALERT_4_A Unusual Space group Specified ..................       I1A1 Check

Discussed above

#===============================================================================
340_ALERT_3_B Low Bond Precision on  C-C Bonds ...............    0.01177 Ang.

Likely consequence of twinning, see above.

#===============================================================================
020_ALERT_3_C The value of Rint is greater than 0.12 .........      0.134 Report

Likely consequence of twinning, see above.

041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ     Please Check
220_ALERT_2_C Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        3.6 Ratio
234_ALERT_4_C Large Hirshfeld Difference C6     --  C7      ..       0.18 Ang.
234_ALERT_4_C Large Hirshfeld Difference C19    --  C20     ..       0.16 Ang.
250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.4 Note
911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         11 Report

None of the above are significant

#===============================================================================
111_ALERT_2_G ADDSYM Detects New (Pseudo) Centre of Symmetry .         95 %Fit
113_ALERT_2_G ADDSYM Suggests Possible Pseudo/New  Space Group       I2/a Check

This is untrue.  See above

380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....        C42 Check
773_ALERT_2_G Check long C-C Bond in CIF: C15    --  C34     .       1.99 Ang.
773_ALERT_2_G Check long C-C Bond in CIF: C16    --  C34     .       1.96 Ang.
773_ALERT_2_G Check long C-C Bond in CIF: C73    --  C76     .       1.92 Ang.
773_ALERT_2_G Check long C-C Bond in CIF: C74    --  C76     .       1.99 Ang.
779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #        145 Check
              C16  -C34  -C15     1.555   1.555   1.555             41.50 Deg.
779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #        317 Check
              C73  -C76  -C74     1.555   1.555   1.555             41.90 Deg.
792_ALERT_1_G The Model has Chirality at C33     (Polar  SPGR)          S Verify
792_ALERT_1_G The Model has Chirality at C35     (Polar  SPGR)          R Verify
792_ALERT_1_G The Model has Chirality at C75     (Polar  SPGR)          R Verify
792_ALERT_1_G The Model has Chirality at C77     (Polar  SPGR)          S Verify
802_ALERT_4_G CIF Input Record(s) with more than 80 Characters          1 Info
870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed ..          ! Info
910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min)           2 Note
912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        159 Note


None of the above are significant


#===============================================================================
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.72(8) 0.28(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C19(H19), C20(H20), C21(H21), C27(H27), C28(H28), C29(H29),
  C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56), C59(H59), C60(H60), C61(H61), C67(H67), C68(H68),
  C69(H69), C91(D91), C92(D92), C93(D93), C94(D94), C95(D95), C96(D96)
3.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C80(H80A,H80B,H80C), C81(H81A,H81B,
 H81C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.44919(12) 0.75336(11) 0.44616(6) 0.0170(4) Uani 1 1 d . . . . .
Al2 Al 0.54775(12) 0.74409(11) 0.56051(6) 0.0174(4) Uani 1 1 d . . . . .
N1 N 0.4112(4) 0.8316(4) 0.39593(18) 0.0211(11) Uani 1 1 d . . . . .
N2 N 0.4079(4) 0.6571(4) 0.40538(17) 0.0201(11) Uani 1 1 d . . . . .
N3 N 0.5849(4) 0.8289(3) 0.60697(17) 0.0200(11) Uani 1 1 d . . . . .
N4 N 0.5857(4) 0.6526(3) 0.60532(17) 0.0191(11) Uani 1 1 d . . . . .
C1 C 0.5783(5) 0.7541(4) 0.4689(2) 0.0174(13) Uani 1 1 d . . . . .
C2 C 0.3789(5) 0.7631(4) 0.4939(2) 0.0211(13) Uani 1 1 d . . . . .
C3 C 0.6370(5) 0.7616(5) 0.4353(2) 0.0251(15) Uani 1 1 d . . . . .
C4 C 0.6540(6) 0.8443(6) 0.4177(3) 0.0401(19) Uani 1 1 d . . . . .
H4 H 0.6241 0.8954 0.4249 0.048 Uiso 1 1 calc R . . . .
C5 C 0.7149(7) 0.8512(7) 0.3896(3) 0.052(2) Uani 1 1 d . . . . .
H5 H 0.7280 0.9073 0.3788 0.062 Uiso 1 1 calc R . . . .
C6 C 0.7564(6) 0.7760(8) 0.3775(3) 0.052(2) Uani 1 1 d . . . . .
H6 H 0.7978 0.7808 0.3585 0.062 Uiso 1 1 calc R . . . .
C7 C 0.7374(6) 0.6955(8) 0.3930(3) 0.058(3) Uani 1 1 d . . . . .
H7 H 0.7646 0.6444 0.3840 0.070 Uiso 1 1 calc R . . . .
C8 C 0.6788(6) 0.6868(6) 0.4219(3) 0.0399(19) Uani 1 1 d . . . . .
H8 H 0.6670 0.6302 0.4326 0.048 Uiso 1 1 calc R . . . .
C9 C 0.2800(5) 0.7747(5) 0.4839(2) 0.0216(13) Uani 1 1 d . . . . .
C10 C 0.2402(5) 0.8548(5) 0.4669(2) 0.0316(15) Uani 1 1 d . . . . .
H10 H 0.2760 0.8995 0.4579 0.038 Uiso 1 1 calc R . . . .
C11 C 0.1500(5) 0.8698(5) 0.4628(3) 0.0358(16) Uani 1 1 d . . . . .
H11 H 0.1254 0.9254 0.4530 0.043 Uiso 1 1 calc R . . . .
C12 C 0.0960(5) 0.8020(5) 0.4734(2) 0.0342(16) Uani 1 1 d . . . . .
H12 H 0.0343 0.8110 0.4705 0.041 Uiso 1 1 calc R . . . .
C13 C 0.1330(5) 0.7228(5) 0.4881(2) 0.0319(15) Uani 1 1 d . . . . .
H13 H 0.0963 0.6766 0.4949 0.038 Uiso 1 1 calc R . . . .
C14 C 0.2243(5) 0.7084(5) 0.4934(2) 0.0269(14) Uani 1 1 d . . . . .
H14 H 0.2483 0.6527 0.5036 0.032 Uiso 1 1 calc R . . . .
C15 C 0.3586(5) 0.7840(4) 0.3641(2) 0.0202(13) Uani 1 1 d . . . . .
C16 C 0.3583(5) 0.6920(4) 0.3682(2) 0.0224(13) Uani 1 1 d . . . . .
C17 C 0.4393(5) 0.9158(4) 0.3818(2) 0.0280(15) Uani 1 1 d . . . . .
C18 C 0.4349(5) 0.9916(5) 0.4067(3) 0.0350(16) Uani 1 1 d . . . . .
C19 C 0.4547(6) 1.0739(5) 0.3891(3) 0.056(3) Uani 1 1 d . . . . .
H19 H 0.4501 1.1265 0.4052 0.067 Uiso 1 1 calc R . . . .
C20 C 0.4806(8) 1.0781(6) 0.3485(4) 0.063(3) Uani 1 1 d . . . . .
H20 H 0.4903 1.1339 0.3363 0.075 Uiso 1 1 calc R . . . .
C21 C 0.4925(6) 1.0011(6) 0.3254(3) 0.055(2) Uani 1 1 d . . . . .
H21 H 0.5130 1.0049 0.2983 0.067 Uiso 1 1 calc R . . . .
C22 C 0.4745(6) 0.9188(5) 0.3417(3) 0.0385(17) Uani 1 1 d . . . . .
C23 C 0.4158(6) 0.9909(5) 0.4526(3) 0.0446(19) Uani 1 1 d . . . . .
H23A H 0.3553 1.0110 0.4517 0.067 Uiso 1 1 calc GR . . . .
H23B H 0.4570 1.0303 0.4717 0.067 Uiso 1 1 calc GR . . . .
H23C H 0.4227 0.9308 0.4646 0.067 Uiso 1 1 calc GR . . . .
C24 C 0.5003(5) 0.8373(6) 0.3190(2) 0.0426(19) Uani 1 1 d . . . . .
H24A H 0.5451 0.8045 0.3397 0.064 Uiso 1 1 calc GR . . . .
H24B H 0.5241 0.8547 0.2930 0.064 Uiso 1 1 calc GR . . . .
H24C H 0.4482 0.8000 0.3096 0.064 Uiso 1 1 calc GR . . . .
C25 C 0.4326(5) 0.5657(5) 0.4051(2) 0.0243(14) Uani 1 1 d . . . . .
C26 C 0.4846(5) 0.5377(4) 0.3753(2) 0.0287(14) Uani 1 1 d . . . . .
C27 C 0.5093(6) 0.4480(5) 0.3763(3) 0.0404(19) Uani 1 1 d . . . . .
H27 H 0.5445 0.4274 0.3564 0.048 Uiso 1 1 calc R . . . .
C28 C 0.4838(6) 0.3902(5) 0.4055(3) 0.0409(18) Uani 1 1 d . . . . .
H28 H 0.5018 0.3303 0.4057 0.049 Uiso 1 1 calc R . . . .
C29 C 0.4319(6) 0.4184(5) 0.4347(3) 0.0385(18) Uani 1 1 d . . . . .
H29 H 0.4137 0.3776 0.4545 0.046 Uiso 1 1 calc R . . . .
C30 C 0.4062(5) 0.5063(4) 0.4352(2) 0.0281(15) Uani 1 1 d . . . . .
C31 C 0.5148(6) 0.6002(5) 0.3430(3) 0.0368(17) Uani 1 1 d . . . . .
H31A H 0.4641 0.6174 0.3201 0.055 Uiso 1 1 calc GR . . . .
H31B H 0.5588 0.5709 0.3291 0.055 Uiso 1 1 calc GR . . . .
H31C H 0.5408 0.6528 0.3588 0.055 Uiso 1 1 calc GR . . . .
C32 C 0.3469(6) 0.5356(5) 0.4656(3) 0.0379(18) Uani 1 1 d . . . . .
H32A H 0.3800 0.5734 0.4889 0.057 Uiso 1 1 calc GR . . . .
H32B H 0.3249 0.4839 0.4792 0.057 Uiso 1 1 calc GR . . . .
H32C H 0.2970 0.5687 0.4487 0.057 Uiso 1 1 calc GR . . . .
C33 C 0.2831(5) 0.6553(4) 0.3318(2) 0.0270(15) Uani 1 1 d . . . . .
C34 C 0.2377(6) 0.7346(5) 0.3466(2) 0.0278(16) Uani 1 1 d . . . . .
C35 C 0.2805(5) 0.8098(4) 0.3271(2) 0.0255(14) Uani 1 1 d . . . . .
C36 C 0.2919(5) 0.7696(6) 0.2827(2) 0.0318(17) Uani 1 1 d . . . . .
C37 C 0.2953(5) 0.6824(5) 0.2858(2) 0.0320(16) Uani 1 1 d . . . . .
C38 C 0.2479(6) 0.5639(5) 0.3387(3) 0.0371(17) Uani 1 1 d . . . . .
H38A H 0.2877 0.5193 0.3305 0.056 Uiso 1 1 calc GR . . . .
H38B H 0.1891 0.5569 0.3202 0.056 Uiso 1 1 calc GR . . . .
H38C H 0.2444 0.5564 0.3700 0.056 Uiso 1 1 calc GR . . . .
C39 C 0.1663(6) 0.7358(5) 0.3726(3) 0.0317(16) Uani 1 1 d . . . . .
H39A H 0.1880 0.7097 0.4018 0.048 Uiso 1 1 calc GR . . . .
H39B H 0.1159 0.7016 0.3569 0.048 Uiso 1 1 calc GR . . . .
H39C H 0.1479 0.7967 0.3761 0.048 Uiso 1 1 calc GR . . . .
C40 C 0.2423(6) 0.9011(5) 0.3281(3) 0.0372(18) Uani 1 1 d . . . . .
H40A H 0.2366 0.9155 0.3585 0.056 Uiso 1 1 calc GR . . . .
H40B H 0.1841 0.9032 0.3086 0.056 Uiso 1 1 calc GR . . . .
H40C H 0.2815 0.9439 0.3179 0.056 Uiso 1 1 calc GR . . . .
C41 C 0.2999(7) 0.8294(8) 0.2441(3) 0.057(3) Uani 1 1 d . . . . .
H41A H 0.2412 0.8500 0.2297 0.085 Uiso 1 1 calc GR . . . .
H41B H 0.3267 0.7967 0.2227 0.085 Uiso 1 1 calc GR . . . .
H41C H 0.3370 0.8802 0.2551 0.085 Uiso 1 1 calc GR . . . .
C42 C 0.3053(6) 0.6160(7) 0.2517(3) 0.051(2) Uani 1 1 d . . . . .
H42A H 0.3576 0.5798 0.2625 0.076 Uiso 1 1 calc GR . . . .
H42B H 0.3120 0.6461 0.2244 0.076 Uiso 1 1 calc GR . . . .
H42C H 0.2529 0.5782 0.2456 0.076 Uiso 1 1 calc GR . . . .
C43 C 0.6189(4) 0.7462(4) 0.5124(2) 0.0191(13) Uani 1 1 d . . . . .
C44 C 0.4197(5) 0.7542(4) 0.5373(2) 0.0209(14) Uani 1 1 d . . . . .
C45 C 0.7185(5) 0.7430(5) 0.5226(2) 0.0259(15) Uani 1 1 d . . . . .
C46 C 0.7693(5) 0.8162(5) 0.5152(2) 0.0349(16) Uani 1 1 d . . . . .
H46 H 0.7404 0.8696 0.5049 0.042 Uiso 1 1 calc R . . . .
C47 C 0.8617(6) 0.8124(6) 0.5224(3) 0.045(2) Uani 1 1 d . . . . .
H47 H 0.8949 0.8633 0.5182 0.054 Uiso 1 1 calc R . . . .
C48 C 0.9029(6) 0.7351(6) 0.5356(3) 0.0422(19) Uani 1 1 d . . . . .
H48 H 0.9652 0.7318 0.5393 0.051 Uiso 1 1 calc R . . . .
C49 C 0.8568(6) 0.6612(6) 0.5438(3) 0.044(2) Uani 1 1 d . . . . .
H49 H 0.8869 0.6080 0.5535 0.053 Uiso 1 1 calc R . . . .
C50 C 0.7645(5) 0.6658(5) 0.5374(3) 0.0350(16) Uani 1 1 d . . . . .
H50 H 0.7325 0.6152 0.5434 0.042 Uiso 1 1 calc R . . . .
C51 C 0.3620(5) 0.7597(4) 0.5715(2) 0.0213(14) Uani 1 1 d . . . . .
C52 C 0.3240(5) 0.8401(5) 0.5804(2) 0.0293(15) Uani 1 1 d . . . . .
H52 H 0.3390 0.8925 0.5667 0.035 Uiso 1 1 calc R . . . .
C53 C 0.2645(6) 0.8441(6) 0.6090(3) 0.0391(19) Uani 1 1 d . . . . .
H53 H 0.2391 0.8990 0.6145 0.047 Uiso 1 1 calc R . . . .
C54 C 0.2427(6) 0.7695(7) 0.6290(3) 0.044(2) Uani 1 1 d . . . . .
H54 H 0.2018 0.7727 0.6483 0.053 Uiso 1 1 calc R . . . .
C55 C 0.2799(5) 0.6888(6) 0.6215(2) 0.0370(18) Uani 1 1 d . . . . .
H55 H 0.2646 0.6369 0.6356 0.044 Uiso 1 1 calc R . . . .
C56 C 0.3407(5) 0.6847(5) 0.5929(2) 0.0287(15) Uani 1 1 d . . . . .
H56 H 0.3673 0.6300 0.5882 0.034 Uiso 1 1 calc R . . . .
C57 C 0.5557(5) 0.9183(5) 0.6109(2) 0.0293(15) Uani 1 1 d . . . . .
C58 C 0.5040(5) 0.9382(5) 0.6414(3) 0.0333(16) Uani 1 1 d . . . . .
C59 C 0.4742(6) 1.0264(6) 0.6432(3) 0.048(2) Uani 1 1 d . . . . .
H59 H 0.4375 1.0416 0.6635 0.058 Uiso 1 1 calc R . . . .
C60 C 0.4975(6) 1.0897(5) 0.6162(3) 0.049(2) Uani 1 1 d . . . . .
H60 H 0.4779 1.1486 0.6185 0.059 Uiso 1 1 calc R . . . .
C61 C 0.5491(6) 1.0699(5) 0.5854(3) 0.0404(18) Uani 1 1 d . . . . .
H61 H 0.5644 1.1147 0.5667 0.048 Uiso 1 1 calc R . . . .
C62 C 0.5787(5) 0.9829(4) 0.5822(3) 0.0322(16) Uani 1 1 d . . . . .
C63 C 0.4769(5) 0.8699(6) 0.6717(3) 0.0425(19) Uani 1 1 d . . . . .
H63A H 0.4589 0.8159 0.6549 0.064 Uiso 1 1 calc GR . . . .
H63B H 0.4273 0.8924 0.6840 0.064 Uiso 1 1 calc GR . . . .
H63C H 0.5267 0.8571 0.6959 0.064 Uiso 1 1 calc GR . . . .
C64 C 0.6367(6) 0.9628(5) 0.5507(2) 0.0363(17) Uani 1 1 d . . . . .
H64A H 0.6925 0.9383 0.5669 0.054 Uiso 1 1 calc GR . . . .
H64B H 0.6485 1.0170 0.5355 0.054 Uiso 1 1 calc GR . . . .
H64C H 0.6078 0.9198 0.5288 0.054 Uiso 1 1 calc GR . . . .
C65 C 0.5640(5) 0.5623(4) 0.6119(2) 0.0256(14) Uani 1 1 d . . . . .
C66 C 0.5768(5) 0.4956(5) 0.5820(3) 0.0316(15) Uani 1 1 d . . . . .
C67 C 0.5674(5) 0.4072(5) 0.5938(3) 0.0402(17) Uani 1 1 d . . . . .
H67 H 0.5785 0.3617 0.5744 0.048 Uiso 1 1 calc R . . . .
C68 C 0.5419(6) 0.3848(5) 0.6335(3) 0.048(2) Uani 1 1 d . . . . .
H68 H 0.5402 0.3248 0.6420 0.058 Uiso 1 1 calc R . . . .
C69 C 0.5192(6) 0.4507(5) 0.6604(3) 0.045(2) Uani 1 1 d . . . . .
H69 H 0.4963 0.4350 0.6858 0.054 Uiso 1 1 calc R . . . .
C70 C 0.5296(5) 0.5413(5) 0.6507(3) 0.0343(16) Uani 1 1 d . . . . .
C71 C 0.5965(6) 0.5134(5) 0.5375(3) 0.0412(18) Uani 1 1 d . . . . .
H71A H 0.5953 0.5771 0.5321 0.062 Uiso 1 1 calc GR . . . .
H71B H 0.5522 0.4845 0.5148 0.062 Uiso 1 1 calc GR . . . .
H71C H 0.6551 0.4902 0.5361 0.062 Uiso 1 1 calc GR . . . .
C72 C 0.4976(5) 0.6094(5) 0.6788(3) 0.0371(18) Uani 1 1 d . . . . .
H72A H 0.5471 0.6304 0.7014 0.056 Uiso 1 1 calc GR . . . .
H72B H 0.4526 0.5835 0.6933 0.056 Uiso 1 1 calc GR . . . .
H72C H 0.4721 0.6589 0.6602 0.056 Uiso 1 1 calc GR . . . .
C73 C 0.6316(5) 0.7862(5) 0.6425(2) 0.0211(13) Uani 1 1 d . . . . .
C74 C 0.6341(5) 0.6939(4) 0.6410(2) 0.0211(13) Uani 1 1 d . . . . .
C75 C 0.7028(5) 0.8172(5) 0.6816(2) 0.0263(14) Uani 1 1 d . . . . .
C76 C 0.7519(5) 0.7487(4) 0.6616(2) 0.0252(15) Uani 1 1 d . . . . .
C77 C 0.7143(5) 0.6644(4) 0.6765(2) 0.0234(13) Uani 1 1 d . . . . .
C78 C 0.7014(5) 0.6886(5) 0.7234(2) 0.0302(16) Uani 1 1 d . . . . .
C79 C 0.6922(5) 0.7765(6) 0.7261(2) 0.0316(16) Uani 1 1 d . . . . .
C80 C 0.7329(6) 0.9118(5) 0.6818(3) 0.0360(17) Uani 1 1 d . . . . .
H80A H 0.7389 0.9289 0.6518 0.054 Uiso 1 1 calc GR . . . .
H80B H 0.7900 0.9181 0.7021 0.054 Uiso 1 1 calc GR . . . .
H80C H 0.6894 0.9500 0.6917 0.054 Uiso 1 1 calc GR . . . .
C81 C 0.8235(5) 0.7613(5) 0.6371(3) 0.0323(17) Uani 1 1 d . . . . .
H81A H 0.8305 0.7077 0.6204 0.049 Uiso 1 1 calc GR . . . .
H81B H 0.8786 0.7737 0.6581 0.049 Uiso 1 1 calc GR . . . .
H81C H 0.8092 0.8110 0.6166 0.049 Uiso 1 1 calc GR . . . .
C82 C 0.7563(5) 0.5774(5) 0.6695(2) 0.0318(16) Uani 1 1 d . . . . .
H82A H 0.7193 0.5293 0.6768 0.048 Uiso 1 1 calc GR . . . .
H82B H 0.8148 0.5740 0.6887 0.048 Uiso 1 1 calc GR . . . .
H82C H 0.7621 0.5723 0.6385 0.048 Uiso 1 1 calc GR . . . .
C83 C 0.7012(6) 0.6186(6) 0.7583(3) 0.044(2) Uani 1 1 d . . . . .
H83A H 0.6569 0.5738 0.7469 0.066 Uiso 1 1 calc GR . . . .
H83B H 0.6871 0.6457 0.7849 0.066 Uiso 1 1 calc GR . . . .
H83C H 0.7595 0.5910 0.7656 0.066 Uiso 1 1 calc GR . . . .
C84 C 0.6773(6) 0.8302(6) 0.7645(2) 0.0435(19) Uani 1 1 d . . . . .
H84A H 0.7254 0.8728 0.7726 0.065 Uiso 1 1 calc GR . . . .
H84B H 0.6756 0.7913 0.7898 0.065 Uiso 1 1 calc GR . . . .
H84C H 0.6211 0.8617 0.7564 0.065 Uiso 1 1 calc GR . . . .
C91 C 0.4772(10) 0.2194(8) 0.2530(4) 0.075(4) Uani 1 1 d . . . . .
D91 D 0.4656 0.1579 0.2523 0.090 Uiso 1 1 calc R . . . .
C92 C 0.5460(9) 0.2509(9) 0.2352(4) 0.072(4) Uani 1 1 d . . . . .
D92 D 0.5816 0.2114 0.2224 0.087 Uiso 1 1 calc R . . . .
C93 C 0.5624(9) 0.3385(12) 0.2360(4) 0.085(4) Uani 1 1 d . . . . .
D93 D 0.6104 0.3611 0.2243 0.102 Uiso 1 1 calc R . . . .
C94 C 0.5051(12) 0.3985(7) 0.2552(5) 0.080(3) Uani 1 1 d . . . . .
D94 D 0.5143 0.4604 0.2553 0.096 Uiso 1 1 calc R . . . .
C95 C 0.4403(8) 0.3641(8) 0.2722(4) 0.069(3) Uani 1 1 d . . . . .
D95 D 0.4033 0.4018 0.2851 0.083 Uiso 1 1 calc R . . . .
C96 C 0.4259(8) 0.2742(9) 0.2714(4) 0.065(3) Uani 1 1 d . . . . .
D96 D 0.3793 0.2507 0.2839 0.078 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.946(6) . ?
Al1 N2 1.949(6) . ?
Al1 C1 1.981(7) . ?
Al1 C2 1.997(7) . ?
Al2 N3 1.925(6) . ?
Al2 N4 1.963(5) . ?
Al2 C43 2.012(6) . ?
Al2 C44 1.975(8) . ?
N1 C15 1.352(9) . ?
N1 C17 1.443(9) . ?
N2 C16 1.354(9) . ?
N2 C25 1.439(9) . ?
N3 C57 1.442(9) . ?
N3 C73 1.352(9) . ?
N4 C65 1.434(8) . ?
N4 C74 1.355(9) . ?
C1 C3 1.508(8) . ?
C1 C43 1.368(10) . ?
C2 C9 1.510(10) . ?
C2 C44 1.367(10) . ?
C3 C4 1.411(11) . ?
C3 C8 1.407(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.363(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.415(10) . ?
C9 C14 1.392(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.404(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.370(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.407(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(10) . ?
C15 C34 1.988(11) . ?
C15 C35 1.539(9) . ?
C16 C33 1.550(9) . ?
C16 C34 1.962(11) . ?
C17 C18 1.391(10) . ?
C17 C22 1.444(10) . ?
C18 C19 1.417(10) . ?
C18 C23 1.500(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(11) . ?
C22 C24 1.512(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.400(10) . ?
C25 C30 1.409(10) . ?
C26 C27 1.412(10) . ?
C26 C31 1.512(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.367(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(10) . ?
C30 C32 1.502(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.508(9) . ?
C33 C37 1.521(10) . ?
C33 C38 1.521(10) . ?
C34 C35 1.502(10) . ?
C34 C39 1.485(10) . ?
C35 C36 1.537(9) . ?
C35 C40 1.509(10) . ?
C36 C37 1.327(11) . ?
C36 C41 1.518(11) . ?
C37 C42 1.485(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C45 1.512(10) . ?
C44 C51 1.511(9) . ?
C45 C46 1.405(10) . ?
C45 C50 1.400(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.403(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.359(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.377(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.403(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.404(10) . ?
C51 C56 1.386(10) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.363(13) . ?
C54 H54 0.9500 . ?
C54 C55 1.392(13) . ?
C55 H55 0.9500 . ?
C55 C56 1.411(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.380(10) . ?
C57 C62 1.412(11) . ?
C58 C59 1.420(10) . ?
C58 C63 1.507(11) . ?
C59 H59 0.9500 . ?
C59 C60 1.363(13) . ?
C60 H60 0.9500 . ?
C60 C61 1.387(12) . ?
C61 H61 0.9500 . ?
C61 C62 1.406(10) . ?
C62 C64 1.476(11) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.407(10) . ?
C65 C70 1.437(10) . ?
C66 C67 1.404(10) . ?
C66 C71 1.486(11) . ?
C67 H67 0.9500 . ?
C67 C68 1.397(12) . ?
C68 H68 0.9500 . ?
C68 C69 1.386(13) . ?
C69 H69 0.9500 . ?
C69 C70 1.421(10) . ?
C70 C72 1.492(11) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.402(10) . ?
C73 C75 1.536(9) . ?
C73 C76 1.923(11) . ?
C74 C76 1.989(11) . ?
C74 C77 1.549(9) . ?
C75 C76 1.489(9) . ?
C75 C79 1.540(10) . ?
C75 C80 1.509(10) . ?
C76 C77 1.513(9) . ?
C76 C81 1.470(10) . ?
C77 C78 1.538(9) . ?
C77 C82 1.505(10) . ?
C78 C79 1.345(11) . ?
C78 C83 1.510(10) . ?
C79 C84 1.489(10) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C91 D91 0.9500 . ?
C91 C92 1.374(19) . ?
C91 C96 1.348(18) . ?
C92 D92 0.9500 . ?
C92 C93 1.353(19) . ?
C93 D93 0.9500 . ?
C93 C94 1.47(2) . ?
C94 D94 0.9500 . ?
C94 C95 1.32(2) . ?
C95 D95 0.9500 . ?
C95 C96 1.382(17) . ?
C96 D96 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N2 86.3(2) . . ?
N1 Al1 C1 113.8(3) . . ?
N1 Al1 C2 114.6(3) . . ?
N2 Al1 C1 114.3(3) . . ?
N2 Al1 C2 111.8(3) . . ?
C1 Al1 C2 113.4(3) . . ?
N3 Al2 N4 87.0(2) . . ?
N3 Al2 C43 114.2(3) . . ?
N3 Al2 C44 110.4(3) . . ?
N4 Al2 C43 113.4(3) . . ?
N4 Al2 C44 116.7(3) . . ?
C44 Al2 C43 112.8(3) . . ?
C15 N1 Al1 107.1(4) . . ?
C15 N1 C17 115.4(5) . . ?
C17 N1 Al1 135.8(5) . . ?
C16 N2 Al1 108.1(4) . . ?
C16 N2 C25 118.5(5) . . ?
C25 N2 Al1 132.3(5) . . ?
C57 N3 Al2 129.7(5) . . ?
C73 N3 Al2 108.4(4) . . ?
C73 N3 C57 120.6(6) . . ?
C65 N4 Al2 136.8(5) . . ?
C74 N4 Al2 106.4(4) . . ?
C74 N4 C65 115.9(5) . . ?
C3 C1 Al1 117.4(5) . . ?
C43 C1 Al1 125.6(5) . . ?
C43 C1 C3 117.0(6) . . ?
C9 C2 Al1 122.4(5) . . ?
C44 C2 Al1 119.8(5) . . ?
C44 C2 C9 117.6(6) . . ?
C4 C3 C1 120.8(7) . . ?
C8 C3 C1 120.8(7) . . ?
C8 C3 C4 118.3(7) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.1(9) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(9) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(8) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.3(10) . . ?
C8 C7 H7 119.4 . . ?
C3 C8 H8 119.9 . . ?
C7 C8 C3 120.2(9) . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C2 121.6(6) . . ?
C14 C9 C2 121.1(6) . . ?
C14 C9 C10 117.2(6) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(7) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(7) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(7) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.3(7) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C13 120.8(7) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
N1 C15 C16 118.6(6) . . ?
N1 C15 C34 142.8(5) . . ?
N1 C15 C35 132.3(6) . . ?
C16 C15 C34 68.2(4) . . ?
C16 C15 C35 107.7(6) . . ?
C35 C15 C34 48.4(4) . . ?
N2 C16 C15 117.0(6) . . ?
N2 C16 C33 133.6(6) . . ?
N2 C16 C34 139.2(5) . . ?
C15 C16 C33 108.0(6) . . ?
C15 C16 C34 70.2(4) . . ?
C33 C16 C34 49.1(4) . . ?
N1 C17 C22 118.2(6) . . ?
C18 C17 N1 121.1(7) . . ?
C18 C17 C22 120.7(7) . . ?
C17 C18 C19 118.7(8) . . ?
C17 C18 C23 123.5(6) . . ?
C19 C18 C23 117.7(8) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(9) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.7(8) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(8) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C24 123.1(6) . . ?
C21 C22 C17 118.2(8) . . ?
C21 C22 C24 118.4(8) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N2 118.9(6) . . ?
C26 C25 C30 121.0(6) . . ?
C30 C25 N2 120.1(6) . . ?
C25 C26 C27 117.7(7) . . ?
C25 C26 C31 122.1(6) . . ?
C27 C26 C31 120.1(7) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.4(7) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(7) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(7) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C32 120.8(6) . . ?
C29 C30 C25 119.1(7) . . ?
C29 C30 C32 120.1(7) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C16 79.8(5) . . ?
C34 C33 C37 102.5(6) . . ?
C34 C33 C38 119.0(7) . . ?
C37 C33 C16 111.3(6) . . ?
C38 C33 C16 117.7(6) . . ?
C38 C33 C37 119.3(6) . . ?
C16 C34 C15 41.5(3) . . ?
C33 C34 C15 85.0(5) . . ?
C33 C34 C16 51.1(4) . . ?
C35 C34 C15 50.0(4) . . ?
C35 C34 C16 85.5(5) . . ?
C35 C34 C33 102.5(6) . . ?
C39 C34 C15 127.6(6) . . ?
C39 C34 C16 125.5(6) . . ?
C39 C34 C33 127.7(7) . . ?
C39 C34 C35 129.7(7) . . ?
C34 C35 C15 81.6(5) . . ?
C34 C35 C36 101.0(6) . . ?
C34 C35 C40 119.0(7) . . ?
C36 C35 C15 110.2(6) . . ?
C40 C35 C15 118.2(6) . . ?
C40 C35 C36 119.7(6) . . ?
C37 C36 C35 110.0(6) . . ?
C37 C36 C41 130.1(7) . . ?
C41 C36 C35 119.9(8) . . ?
C36 C37 C33 109.0(6) . . ?
C36 C37 C42 129.4(8) . . ?
C42 C37 C33 121.6(7) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C1 C43 Al2 120.6(5) . . ?
C1 C43 C45 117.4(5) . . ?
C45 C43 Al2 121.9(5) . . ?
C2 C44 Al2 126.8(5) . . ?
C2 C44 C51 116.9(7) . . ?
C51 C44 Al2 116.1(5) . . ?
C46 C45 C43 121.4(6) . . ?
C50 C45 C43 121.8(7) . . ?
C50 C45 C46 116.7(7) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 C45 121.8(7) . . ?
C47 C46 H46 119.1 . . ?
C46 C47 H47 120.5 . . ?
C48 C47 C46 119.0(8) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C49 121.9(8) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 H49 120.5 . . ?
C48 C49 C50 118.9(8) . . ?
C50 C49 H49 120.5 . . ?
C45 C50 C49 121.6(8) . . ?
C45 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
C52 C51 C44 120.8(6) . . ?
C56 C51 C44 120.9(6) . . ?
C56 C51 C52 118.2(6) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.0(7) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.2(8) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.6(7) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 120.3 . . ?
C54 C55 C56 119.3(8) . . ?
C56 C55 H55 120.3 . . ?
C51 C56 C55 120.7(7) . . ?
C51 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C58 C57 N3 119.7(7) . . ?
C58 C57 C62 121.6(7) . . ?
C62 C57 N3 118.6(6) . . ?
C57 C58 C59 118.0(8) . . ?
C57 C58 C63 122.6(6) . . ?
C59 C58 C63 119.4(7) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.8(8) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 H60 119.3 . . ?
C59 C60 C61 121.4(7) . . ?
C61 C60 H60 119.3 . . ?
C60 C61 H61 120.3 . . ?
C60 C61 C62 119.4(8) . . ?
C62 C61 H61 120.3 . . ?
C57 C62 C64 121.9(6) . . ?
C61 C62 C57 118.8(7) . . ?
C61 C62 C64 119.2(7) . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N4 C65 C70 117.7(6) . . ?
C66 C65 N4 121.9(6) . . ?
C66 C65 C70 120.5(6) . . ?
C65 C66 C71 123.5(6) . . ?
C67 C66 C65 118.9(7) . . ?
C67 C66 C71 117.5(7) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 C66 121.2(8) . . ?
C68 C67 H67 119.4 . . ?
C67 C68 H68 120.2 . . ?
C69 C68 C67 119.7(7) . . ?
C69 C68 H68 120.2 . . ?
C68 C69 H69 119.3 . . ?
C68 C69 C70 121.4(7) . . ?
C70 C69 H69 119.3 . . ?
C65 C70 C72 123.2(6) . . ?
C69 C70 C65 117.6(7) . . ?
C69 C70 C72 119.0(7) . . ?
C66 C71 H71A 109.5 . . ?
C66 C71 H71B 109.5 . . ?
C66 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N3 C73 C74 117.7(6) . . ?
N3 C73 C75 132.4(6) . . ?
N3 C73 C76 136.1(5) . . ?
C74 C73 C75 108.2(6) . . ?
C74 C73 C76 71.6(4) . . ?
C75 C73 C76 49.5(4) . . ?
N4 C74 C73 118.4(6) . . ?
N4 C74 C76 141.1(5) . . ?
N4 C74 C77 132.5(6) . . ?
C73 C74 C76 66.5(4) . . ?
C73 C74 C77 106.8(5) . . ?
C77 C74 C76 48.7(4) . . ?
C73 C75 C79 112.9(6) . . ?
C76 C75 C73 78.9(5) . . ?
C76 C75 C79 103.9(6) . . ?
C76 C75 C80 118.9(7) . . ?
C80 C75 C73 117.9(6) . . ?
C80 C75 C79 117.7(6) . . ?
C73 C76 C74 41.9(3) . . ?
C75 C76 C73 51.6(4) . . ?
C75 C76 C74 85.1(5) . . ?
C75 C76 C77 102.0(6) . . ?
C77 C76 C73 86.4(5) . . ?
C77 C76 C74 50.3(4) . . ?
C81 C76 C73 125.9(6) . . ?
C81 C76 C74 128.7(6) . . ?
C81 C76 C75 128.2(6) . . ?
C81 C76 C77 129.7(6) . . ?
C76 C77 C74 81.0(5) . . ?
C76 C77 C78 102.1(6) . . ?
C78 C77 C74 111.1(6) . . ?
C82 C77 C74 117.5(6) . . ?
C82 C77 C76 119.7(6) . . ?
C82 C77 C78 118.8(6) . . ?
C79 C78 C77 109.3(6) . . ?
C79 C78 C83 129.5(7) . . ?
C83 C78 C77 121.2(7) . . ?
C78 C79 C75 108.1(6) . . ?
C78 C79 C84 128.9(7) . . ?
C84 C79 C75 123.1(7) . . ?
C75 C80 H80A 109.5 . . ?
C75 C80 H80B 109.5 . . ?
C75 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C76 C81 H81A 109.5 . . ?
C76 C81 H81B 109.5 . . ?
C76 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C78 C83 H83A 109.5 . . ?
C78 C83 H83B 109.5 . . ?
C78 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C79 C84 H84A 109.5 . . ?
C79 C84 H84B 109.5 . . ?
C79 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C92 C91 D91 119.3 . . ?
C96 C91 D91 119.3 . . ?
C96 C91 C92 121.3(12) . . ?
C91 C92 D92 120.3 . . ?
C93 C92 C91 119.4(13) . . ?
C93 C92 D92 120.3 . . ?
C92 C93 D93 120.4 . . ?
C92 C93 C94 119.3(12) . . ?
C94 C93 D93 120.4 . . ?
C93 C94 D94 120.8 . . ?
C95 C94 C93 118.4(10) . . ?
C95 C94 D94 120.8 . . ?
C94 C95 D95 119.5 . . ?
C94 C95 C96 121.0(11) . . ?
C96 C95 D95 119.5 . . ?
C91 C96 C95 120.6(13) . . ?
C91 C96 D96 119.7 . . ?
C95 C96 D96 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 N1 C15 C16 -14.0(7) . . . . ?
Al1 N1 C15 C34 77.2(9) . . . . ?
Al1 N1 C15 C35 150.5(6) . . . . ?
Al1 N1 C17 C18 -63.9(10) . . . . ?
Al1 N1 C17 C22 114.4(7) . . . . ?
Al1 N2 C16 C15 9.3(7) . . . . ?
Al1 N2 C16 C33 -155.0(6) . . . . ?
Al1 N2 C16 C34 -81.2(8) . . . . ?
Al1 N2 C25 C26 -104.8(7) . . . . ?
Al1 N2 C25 C30 73.7(9) . . . . ?
Al1 C1 C3 C4 81.3(8) . . . . ?
Al1 C1 C3 C8 -101.0(7) . . . . ?
Al1 C1 C43 Al2 -5.9(8) . . . . ?
Al1 C1 C43 C45 176.5(5) . . . . ?
Al1 C2 C9 C10 -71.2(8) . . . . ?
Al1 C2 C9 C14 112.2(6) . . . . ?
Al1 C2 C44 Al2 6.9(8) . . . . ?
Al1 C2 C44 C51 -178.3(4) . . . . ?
Al2 N3 C57 C58 107.9(7) . . . . ?
Al2 N3 C57 C62 -70.0(9) . . . . ?
Al2 N3 C73 C74 -7.6(7) . . . . ?
Al2 N3 C73 C75 155.4(6) . . . . ?
Al2 N3 C73 C76 84.1(8) . . . . ?
Al2 N4 C65 C66 62.0(10) . . . . ?
Al2 N4 C65 C70 -119.0(7) . . . . ?
Al2 N4 C74 C73 12.7(7) . . . . ?
Al2 N4 C74 C76 -74.4(9) . . . . ?
Al2 N4 C74 C77 -147.5(6) . . . . ?
Al2 C43 C45 C46 -111.2(7) . . . . ?
Al2 C43 C45 C50 72.6(8) . . . . ?
Al2 C44 C51 C52 105.0(7) . . . . ?
Al2 C44 C51 C56 -79.0(8) . . . . ?
N1 C15 C16 N2 3.3(9) . . . . ?
N1 C15 C16 C33 171.4(6) . . . . ?
N1 C15 C16 C34 139.4(6) . . . . ?
N1 C15 C35 C34 -129.2(7) . . . . ?
N1 C15 C35 C36 132.1(7) . . . . ?
N1 C15 C35 C40 -10.7(11) . . . . ?
N1 C17 C18 C19 -173.5(7) . . . . ?
N1 C17 C18 C23 10.4(11) . . . . ?
N1 C17 C22 C21 173.0(7) . . . . ?
N1 C17 C22 C24 -12.7(11) . . . . ?
N2 C16 C33 C34 123.9(8) . . . . ?
N2 C16 C33 C37 -136.5(8) . . . . ?
N2 C16 C33 C38 6.4(11) . . . . ?
N2 C25 C26 C27 178.7(7) . . . . ?
N2 C25 C26 C31 -0.8(11) . . . . ?
N2 C25 C30 C29 -179.1(7) . . . . ?
N2 C25 C30 C32 4.4(11) . . . . ?
N3 C57 C58 C59 -177.9(7) . . . . ?
N3 C57 C58 C63 0.7(11) . . . . ?
N3 C57 C62 C61 179.0(7) . . . . ?
N3 C57 C62 C64 -4.5(11) . . . . ?
N3 C73 C74 N4 -3.9(9) . . . . ?
N3 C73 C74 C76 133.0(6) . . . . ?
N3 C73 C74 C77 161.0(6) . . . . ?
N3 C73 C75 C76 -120.1(8) . . . . ?
N3 C73 C75 C79 139.4(7) . . . . ?
N3 C73 C75 C80 -3.2(11) . . . . ?
N4 C65 C66 C67 170.1(7) . . . . ?
N4 C65 C66 C71 -12.4(11) . . . . ?
N4 C65 C70 C69 -171.7(7) . . . . ?
N4 C65 C70 C72 13.6(11) . . . . ?
N4 C74 C77 C76 126.9(7) . . . . ?
N4 C74 C77 C78 -133.5(7) . . . . ?
N4 C74 C77 C82 7.9(10) . . . . ?
C1 C3 C4 C5 174.2(8) . . . . ?
C1 C3 C8 C7 -175.8(8) . . . . ?
C1 C43 C45 C46 66.4(9) . . . . ?
C1 C43 C45 C50 -109.9(7) . . . . ?
C2 C9 C10 C11 -171.8(7) . . . . ?
C2 C9 C14 C13 173.8(6) . . . . ?
C2 C44 C51 C52 -70.4(9) . . . . ?
C2 C44 C51 C56 105.6(8) . . . . ?
C3 C1 C43 Al2 175.8(5) . . . . ?
C3 C1 C43 C45 -1.8(9) . . . . ?
C3 C4 C5 C6 2.5(14) . . . . ?
C4 C3 C8 C7 1.9(13) . . . . ?
C4 C5 C6 C7 0.1(15) . . . . ?
C5 C6 C7 C8 -1.8(14) . . . . ?
C6 C7 C8 C3 0.7(14) . . . . ?
C8 C3 C4 C5 -3.5(13) . . . . ?
C9 C2 C44 Al2 -176.7(5) . . . . ?
C9 C2 C44 C51 -1.8(9) . . . . ?
C9 C10 C11 C12 -3.9(11) . . . . ?
C10 C9 C14 C13 -3.0(10) . . . . ?
C10 C11 C12 C13 0.9(11) . . . . ?
C11 C12 C13 C14 0.9(11) . . . . ?
C12 C13 C14 C9 0.2(10) . . . . ?
C14 C9 C10 C11 4.9(10) . . . . ?
C15 N1 C17 C18 133.5(7) . . . . ?
C15 N1 C17 C22 -48.2(9) . . . . ?
C15 C16 C33 C34 -41.4(6) . . . . ?
C15 C16 C33 C37 58.2(7) . . . . ?
C15 C16 C33 C38 -158.9(6) . . . . ?
C15 C34 C35 C36 109.1(6) . . . . ?
C15 C34 C35 C40 -117.6(8) . . . . ?
C15 C35 C36 C37 60.1(8) . . . . ?
C15 C35 C36 C41 -118.2(8) . . . . ?
C16 N2 C25 C26 61.8(9) . . . . ?
C16 N2 C25 C30 -119.8(7) . . . . ?
C16 C15 C35 C34 36.5(6) . . . . ?
C16 C15 C35 C36 -62.2(7) . . . . ?
C16 C15 C35 C40 155.0(6) . . . . ?
C16 C33 C34 C15 26.4(4) . . . . ?
C16 C33 C34 C35 73.5(6) . . . . ?
C16 C33 C34 C39 -108.5(9) . . . . ?
C16 C33 C37 C36 -62.2(8) . . . . ?
C16 C33 C37 C42 119.9(8) . . . . ?
C16 C34 C35 C15 -24.0(4) . . . . ?
C16 C34 C35 C36 85.2(5) . . . . ?
C16 C34 C35 C40 -141.6(6) . . . . ?
C17 N1 C15 C16 153.4(6) . . . . ?
C17 N1 C15 C34 -115.4(9) . . . . ?
C17 N1 C15 C35 -42.1(10) . . . . ?
C17 C18 C19 C20 -2.1(13) . . . . ?
C18 C17 C22 C21 -8.7(12) . . . . ?
C18 C17 C22 C24 165.7(7) . . . . ?
C18 C19 C20 C21 -3.6(15) . . . . ?
C19 C20 C21 C22 3.0(15) . . . . ?
C20 C21 C22 C17 3.0(13) . . . . ?
C20 C21 C22 C24 -171.7(9) . . . . ?
C22 C17 C18 C19 8.2(11) . . . . ?
C22 C17 C18 C23 -167.9(7) . . . . ?
C23 C18 C19 C20 174.2(9) . . . . ?
C25 N2 C16 C15 -160.3(6) . . . . ?
C25 N2 C16 C33 35.4(11) . . . . ?
C25 N2 C16 C34 109.2(8) . . . . ?
C25 C26 C27 C28 -0.2(13) . . . . ?
C26 C25 C30 C29 -0.6(11) . . . . ?
C26 C25 C30 C32 -177.1(7) . . . . ?
C26 C27 C28 C29 0.6(14) . . . . ?
C27 C28 C29 C30 -1.0(13) . . . . ?
C28 C29 C30 C25 1.0(12) . . . . ?
C28 C29 C30 C32 177.5(8) . . . . ?
C30 C25 C26 C27 0.3(11) . . . . ?
C30 C25 C26 C31 -179.3(7) . . . . ?
C31 C26 C27 C28 179.3(8) . . . . ?
C33 C34 C35 C15 -72.4(6) . . . . ?
C33 C34 C35 C36 36.7(8) . . . . ?
C33 C34 C35 C40 170.0(6) . . . . ?
C34 C15 C16 N2 -136.0(6) . . . . ?
C34 C15 C16 C33 32.1(5) . . . . ?
C34 C15 C35 C36 -98.7(6) . . . . ?
C34 C15 C35 C40 118.5(8) . . . . ?
C34 C16 C33 C37 99.6(7) . . . . ?
C34 C16 C33 C38 -117.5(7) . . . . ?
C34 C33 C37 C36 21.6(8) . . . . ?
C34 C33 C37 C42 -156.3(8) . . . . ?
C34 C35 C36 C37 -24.9(8) . . . . ?
C34 C35 C36 C41 156.7(8) . . . . ?
C35 C15 C16 N2 -164.6(6) . . . . ?
C35 C15 C16 C33 3.5(7) . . . . ?
C35 C15 C16 C34 -28.6(5) . . . . ?
C35 C36 C37 C33 2.1(9) . . . . ?
C35 C36 C37 C42 179.8(8) . . . . ?
C37 C33 C34 C15 -83.3(5) . . . . ?
C37 C33 C34 C16 -109.7(6) . . . . ?
C37 C33 C34 C35 -36.2(8) . . . . ?
C37 C33 C34 C39 141.7(9) . . . . ?
C38 C33 C34 C15 142.5(6) . . . . ?
C38 C33 C34 C16 116.1(7) . . . . ?
C38 C33 C34 C35 -170.4(6) . . . . ?
C38 C33 C34 C39 7.6(12) . . . . ?
C38 C33 C37 C36 155.6(7) . . . . ?
C38 C33 C37 C42 -22.3(11) . . . . ?
C39 C34 C35 C15 109.7(9) . . . . ?
C39 C34 C35 C36 -141.1(9) . . . . ?
C39 C34 C35 C40 -7.9(13) . . . . ?
C40 C35 C36 C37 -157.7(7) . . . . ?
C40 C35 C36 C41 24.0(11) . . . . ?
C41 C36 C37 C33 -179.8(8) . . . . ?
C41 C36 C37 C42 -2.1(15) . . . . ?
C43 C1 C3 C4 -100.2(8) . . . . ?
C43 C1 C3 C8 77.5(9) . . . . ?
C43 C45 C46 C47 -176.8(7) . . . . ?
C43 C45 C50 C49 175.2(7) . . . . ?
C44 C2 C9 C10 112.4(7) . . . . ?
C44 C2 C9 C14 -64.2(8) . . . . ?
C44 C51 C52 C53 174.2(7) . . . . ?
C44 C51 C56 C55 -173.7(7) . . . . ?
C45 C46 C47 C48 2.2(12) . . . . ?
C46 C45 C50 C49 -1.2(11) . . . . ?
C46 C47 C48 C49 -2.7(13) . . . . ?
C47 C48 C49 C50 1.2(13) . . . . ?
C48 C49 C50 C45 0.8(12) . . . . ?
C50 C45 C46 C47 -0.3(11) . . . . ?
C51 C52 C53 C54 0.4(13) . . . . ?
C52 C51 C56 C55 2.4(11) . . . . ?
C52 C53 C54 C55 0.5(14) . . . . ?
C53 C54 C55 C56 0.0(14) . . . . ?
C54 C55 C56 C51 -1.5(12) . . . . ?
C56 C51 C52 C53 -1.8(12) . . . . ?
C57 N3 C73 C74 160.2(6) . . . . ?
C57 N3 C73 C75 -36.9(11) . . . . ?
C57 N3 C73 C76 -108.2(8) . . . . ?
C57 C58 C59 C60 -1.3(13) . . . . ?
C58 C57 C62 C61 1.1(12) . . . . ?
C58 C57 C62 C64 177.7(7) . . . . ?
C58 C59 C60 C61 1.6(15) . . . . ?
C59 C60 C61 C62 -0.5(15) . . . . ?
C60 C61 C62 C57 -0.8(13) . . . . ?
C60 C61 C62 C64 -177.5(8) . . . . ?
C62 C57 C58 C59 -0.1(12) . . . . ?
C62 C57 C58 C63 178.6(7) . . . . ?
C63 C58 C59 C60 -179.9(8) . . . . ?
C65 N4 C74 C73 -157.8(6) . . . . ?
C65 N4 C74 C76 115.1(8) . . . . ?
C65 N4 C74 C77 42.0(10) . . . . ?
C65 C66 C67 C68 2.8(12) . . . . ?
C66 C65 C70 C69 7.2(11) . . . . ?
C66 C65 C70 C72 -167.4(7) . . . . ?
C66 C67 C68 C69 4.8(14) . . . . ?
C67 C68 C69 C70 -6.3(14) . . . . ?
C68 C69 C70 C65 0.4(13) . . . . ?
C68 C69 C70 C72 175.3(8) . . . . ?
C70 C65 C66 C67 -8.8(11) . . . . ?
C70 C65 C66 C71 168.6(8) . . . . ?
C71 C66 C67 C68 -174.8(8) . . . . ?
C73 N3 C57 C58 -56.9(10) . . . . ?
C73 N3 C57 C62 125.2(7) . . . . ?
C73 C74 C77 C76 -35.0(5) . . . . ?
C73 C74 C77 C78 64.6(7) . . . . ?
C73 C74 C77 C82 -154.0(6) . . . . ?
C73 C75 C76 C74 -27.8(4) . . . . ?
C73 C75 C76 C77 -75.5(6) . . . . ?
C73 C75 C76 C81 109.1(9) . . . . ?
C73 C75 C79 C78 62.5(8) . . . . ?
C73 C75 C79 C84 -119.3(8) . . . . ?
C73 C76 C77 C74 23.7(4) . . . . ?
C73 C76 C77 C78 -86.1(5) . . . . ?
C73 C76 C77 C82 140.2(6) . . . . ?
C74 N4 C65 C66 -131.4(7) . . . . ?
C74 N4 C65 C70 47.6(9) . . . . ?
C74 C73 C75 C76 44.0(6) . . . . ?
C74 C73 C75 C79 -56.5(7) . . . . ?
C74 C73 C75 C80 161.0(6) . . . . ?
C74 C76 C77 C78 -109.8(6) . . . . ?
C74 C76 C77 C82 116.6(7) . . . . ?
C74 C77 C78 C79 -59.9(8) . . . . ?
C74 C77 C78 C83 120.6(7) . . . . ?
C75 C73 C74 N4 -170.7(6) . . . . ?
C75 C73 C74 C76 -33.8(5) . . . . ?
C75 C73 C74 C77 -5.8(7) . . . . ?
C75 C76 C77 C74 73.1(6) . . . . ?
C75 C76 C77 C78 -36.6(7) . . . . ?
C75 C76 C77 C82 -170.3(6) . . . . ?
C76 C73 C74 N4 -136.9(6) . . . . ?
C76 C73 C74 C77 28.0(4) . . . . ?
C76 C73 C75 C79 -100.5(7) . . . . ?
C76 C73 C75 C80 117.0(8) . . . . ?
C76 C74 C77 C78 99.6(6) . . . . ?
C76 C74 C77 C82 -118.9(7) . . . . ?
C76 C75 C79 C78 -21.2(8) . . . . ?
C76 C75 C79 C84 157.0(8) . . . . ?
C76 C77 C78 C79 25.0(8) . . . . ?
C76 C77 C78 C83 -154.5(7) . . . . ?
C77 C78 C79 C75 -2.7(8) . . . . ?
C77 C78 C79 C84 179.3(8) . . . . ?
C79 C75 C76 C73 111.1(6) . . . . ?
C79 C75 C76 C74 83.3(5) . . . . ?
C79 C75 C76 C77 35.6(7) . . . . ?
C79 C75 C76 C81 -139.8(8) . . . . ?
C80 C75 C76 C73 -115.9(7) . . . . ?
C80 C75 C76 C74 -143.7(6) . . . . ?
C80 C75 C76 C77 168.7(6) . . . . ?
C80 C75 C76 C81 -6.7(12) . . . . ?
C80 C75 C79 C78 -154.9(7) . . . . ?
C80 C75 C79 C84 23.3(11) . . . . ?
C81 C76 C77 C74 -111.6(9) . . . . ?
C81 C76 C77 C78 138.7(8) . . . . ?
C81 C76 C77 C82 5.0(12) . . . . ?
C82 C77 C78 C79 159.2(7) . . . . ?
C82 C77 C78 C83 -20.3(11) . . . . ?
C83 C78 C79 C75 176.8(8) . . . . ?
C83 C78 C79 C84 -1.3(14) . . . . ?
C91 C92 C93 C94 -1.2(19) . . . . ?
C92 C91 C96 C95 1.0(19) . . . . ?
C92 C93 C94 C95 2(2) . . . . ?
C93 C94 C95 C96 -1(2) . . . . ?
C94 C95 C96 C91 -0.4(19) . . . . ?
C96 C91 C92 C93 -0.2(19) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-08-25
_olex2_date_sample_submission    2016-08-16
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id SU403
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.147
_oxdiff_exptl_absorpt_empirical_full_min 0.522
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.72(8) 31557 3662 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.28(8) 31447 3662 nmt -1.0078 -0.0454 -0.0256 -0.0441 0.9992 -0.0037 0.1014
0.0069 -0.9887

_twin_special_details            
;
Component 2 rotated by -177.1328° 
 around [-0.02 1.00 0.00] (reciprocal) or [-0.02 1.00 -0.00] (direct)
;
_vrf_PLAT129_mc16071             
;
PROBLEM: Unusual Space group Specified ..................       I1A1 Check 
RESPONSE: Assignment is correct.  See the _refine_special_details section of the CIF.
;
####################################################################### 
# 
# 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_mc16110
_database_code_depnum_ccdc_archive 'CCDC 1583370'
_audit_update_record             
;
2017-11-01 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;
_audit_creation_date             2016-12-06
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H50 Al2'
_chemical_formula_sum            'C48 H50 Al2'
_chemical_formula_weight         680.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H70 Al2 O4'
_chemical_oxdiff_usercomment     '@ 120 K SU483'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0642(4)
_cell_length_b                   11.5289(4)
_cell_length_c                   16.8850(4)
_cell_angle_alpha                99.424(2)
_cell_angle_beta                 98.234(2)
_cell_angle_gamma                111.443(3)
_cell_volume                     1928.70(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11439
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      75.9040
_cell_measurement_theta_min      4.2140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43h (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -11 0.0346
-2 -1 11 0.0612
7 -1 -4 0.0299
-6 1 7 0.0608
-7 1 0 0.0649
0 1 10 0.0695
-1 7 2 0.0684
-2 7 -4 0.0570
1 -7 -2 0.0421
2 -7 5 0.0514
-1 -6 0 0.0331
0 -6 8 0.0397
-6 6 0 0.0577
-5 6 -5 0.0532
-3 3 9 0.0664
-7 2 3 0.0543

_exptl_crystal_recrystallization_method 
'The material was recrystallised from hexane by slow evaporation'
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.088
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0014 1.0006 -11.0040 0.0517 0.0176 1.0176
-2.0008 -1.0001 11.0046 -0.3447 -0.0777 -0.9500
6.9982 -1.0013 -4.0036 0.9314 0.3824 0.1555
-5.9988 1.0009 7.0043 -0.7764 -0.3901 -0.4712
-6.9978 1.0016 0.0022 -0.9427 -0.3319 0.2204
-0.0010 0.9993 10.0035 0.1110 -0.2474 -0.9559
-0.9989 6.9996 2.0005 0.4384 -0.9041 -0.2674
-1.9979 7.0002 -4.0013 0.2749 -0.8584 0.3303
0.9989 -6.9996 -2.0005 -0.4384 0.9041 0.2674
1.9978 -7.0003 5.0016 -0.2721 0.8458 -0.4242
-1.0006 -5.9993 0.0008 -0.6430 0.6974 0.1309
-0.0018 -6.0000 8.0033 -0.4739 0.6265 -0.6548
-5.9973 6.0010 0.0015 -0.3825 -0.9080 0.1057
-4.9971 6.0010 -5.0006 -0.2501 -0.8149 0.5418
-2.9997 3.0000 9.0039 -0.1658 -0.5676 -0.7929
-6.9979 2.0013 3.0032 -0.8515 -0.4910 -0.0777

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29640
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.188
_diffrn_reflns_theta_min         4.238
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9999
_diffrn_measured_fraction_theta_max 0.9803
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00  -2.00   1.00    2.00    --  -43.17 125.00   0.00   94
  2  ω   -122.00  -6.00   1.00    2.00    --  -43.17 -19.00 -90.00  116
  3  ω   -116.00 -21.00   1.00    2.00    --  -43.17 -38.00-150.00   95
  4  ω      1.00  83.00   1.00    2.00    --   43.17 -99.00-180.00   82
  5  ω     23.00  98.00   1.00    2.00    --   43.17-125.00 -90.00   75
  6  ω     41.00 139.00   1.00    8.00    --  111.00 -61.00 -30.00   98
  7  ω     40.00 135.00   1.00    8.00    --  111.00 -45.00 120.00   95
  8  ω     87.00 178.00   1.00    8.00    --  111.00  45.00-150.00   91
  9  ω     31.00 156.00   1.00    8.00    --  111.00 -15.00 -60.00  125
 10  ω     87.00 178.00   1.00    8.00    --  111.00  45.00 -60.00   91
 11  ω     39.00 121.00   1.00    8.00    --  111.00-125.00  30.00   82
 12  ω     30.00 109.00   1.00    8.00    --  111.00 -94.00-180.00   79
 13  ω     87.00 178.00   1.00    8.00    --  111.00  45.00 120.00   91
 14  ω     30.00 109.00   1.00    8.00    --  111.00 -94.00 -90.00   79
 15  ω     30.00 109.00   1.00    8.00    --  111.00 -94.00  60.00   79
 16  ω     41.00 139.00   1.00    8.00    --  111.00 -61.00-120.00   98
 17  ω     39.00 121.00   1.00    8.00    --  111.00-125.00-180.00   82
 18  ω    -66.00  29.00   1.00    2.00    --  -43.17  38.00   0.00   95
 19  ω   -113.00 -17.00   1.00    2.00    --  -43.17 -57.00 150.00   96
 20  ω   -113.00 -17.00   1.00    2.00    --  -43.17 -57.00  60.00   96
 21  ω     12.00 117.00   1.00    2.00    --   43.17  77.00   0.00  105
 22  ω     12.00 117.00   1.00    2.00    --   43.17  77.00 -90.00  105
 23  ω     83.00 178.00   1.00    8.00    --  111.00  61.00 150.00   95
 24  ω     66.00 178.00   1.00    8.00    --  111.00  15.00  60.00  112
 25  ω     80.00 178.00   1.00    8.00    --  111.00  77.00  60.00   98
 26  ω     83.00 178.00   1.00    8.00    --  111.00  61.00-120.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1465592000
_diffrn_orient_matrix_UB_12      0.0827318000
_diffrn_orient_matrix_UB_13      0.0028452000
_diffrn_orient_matrix_UB_21      0.0300686000
_diffrn_orient_matrix_UB_22      -0.1212617000
_diffrn_orient_matrix_UB_23      -0.0126173000
_diffrn_orient_matrix_UB_31      -0.0338432000
_diffrn_orient_matrix_UB_32      -0.0161795000
_diffrn_orient_matrix_UB_33      -0.0939486000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.8
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6635
_reflns_number_total             7908
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43h (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43h (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43h (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7908
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0817P)²+0.3236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1442
_refine_special_details          
;
#===============================================================================
The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<<
#===============================================================================
     Format: alert-number_ALERT_alert-type_alert-level text
 
220_ALERT_2_C Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        3.6 Ratio
906_ALERT_3_C Large K value in the Analysis of Variance ......      2.373 Check

Not significant
#===============================================================================
153_ALERT_1_G The s.u.'s on the Cell Axes   are Equal ..(Note)     0.0004 Ang.
910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min)           1 Note
912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        160 Note
978_ALERT_2_G Number C-C Bonds with Positive Residual Density           4 Note

Not significant
#===============================================================================
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.61391(5) 0.92649(4) 0.28222(3) 0.01726(12) Uani 1 1 d . . . . .
Al2 Al 0.30314(5) 0.74706(4) 0.18067(3) 0.01924(13) Uani 1 1 d . . . . .
C1 C 0.49678(16) 1.01138(15) 0.24293(11) 0.0200(3) Uani 1 1 d . . . . .
C2 C 0.37244(16) 0.93744(15) 0.19614(10) 0.0185(3) Uani 1 1 d . . . . .
C3 C 0.37052(17) 0.72077(15) 0.28977(10) 0.0208(3) Uani 1 1 d . . . . .
C4 C 0.50046(17) 0.78928(15) 0.32912(10) 0.0195(3) Uani 1 1 d . . . . .
C5 C 0.76371(17) 0.84292(17) 0.24135(12) 0.0245(4) Uani 1 1 d . . . . .
C6 C 0.81856(17) 0.90366(17) 0.32514(12) 0.0238(3) Uani 1 1 d . . . . .
C7 C 0.83787(16) 1.03523(16) 0.33628(11) 0.0205(3) Uani 1 1 d . . . . .
C8 C 0.80331(16) 1.05741(16) 0.25709(10) 0.0198(3) Uani 1 1 d . . . . .
C9 C 0.75139(17) 0.93729(17) 0.19839(11) 0.0226(3) Uani 1 1 d . . . . .
C10 C 0.7246(2) 0.70277(18) 0.20456(15) 0.0357(5) Uani 1 1 d . . . . .
H10A H 0.640217 0.652422 0.217505 0.054 Uiso 1 1 calc GR . . . .
H10B H 0.794010 0.676132 0.227527 0.054 Uiso 1 1 calc GR . . . .
H10C H 0.714168 0.688533 0.144691 0.054 Uiso 1 1 calc GR . . . .
C11 C 0.8616(2) 0.8459(2) 0.39160(14) 0.0336(4) Uani 1 1 d . . . . .
H11A H 0.843708 0.881149 0.443370 0.050 Uiso 1 1 calc GR . . . .
H11B H 0.957185 0.866288 0.398691 0.050 Uiso 1 1 calc GR . . . .
H11C H 0.812111 0.752701 0.376141 0.050 Uiso 1 1 calc GR . . . .
C12 C 0.90249(18) 1.13546(18) 0.41579(11) 0.0272(4) Uani 1 1 d . . . . .
H12A H 0.880316 1.209638 0.412364 0.041 Uiso 1 1 calc GR . . . .
H12B H 0.999299 1.162337 0.425645 0.041 Uiso 1 1 calc GR . . . .
H12C H 0.869960 1.099716 0.461168 0.041 Uiso 1 1 calc GR . . . .
C13 C 0.83100(18) 1.18559(17) 0.23745(12) 0.0254(4) Uani 1 1 d . . . . .
H13A H 0.765233 1.176154 0.188689 0.038 Uiso 1 1 calc GR . . . .
H13B H 0.920500 1.219832 0.226560 0.038 Uiso 1 1 calc GR . . . .
H13C H 0.825364 1.244591 0.284262 0.038 Uiso 1 1 calc GR . . . .
C14 C 0.7064(2) 0.9187(2) 0.10738(12) 0.0322(4) Uani 1 1 d . . . . .
H14A H 0.678586 0.828329 0.080156 0.048 Uiso 1 1 calc GR . . . .
H14B H 0.780000 0.971721 0.085929 0.048 Uiso 1 1 calc GR . . . .
H14C H 0.631298 0.944040 0.096602 0.048 Uiso 1 1 calc GR . . . .
C15 C 0.2946(2) 0.61609(18) 0.06279(12) 0.0285(4) Uani 1 1 d . . . . .
C16 C 0.22581(19) 0.69291(17) 0.03914(11) 0.0249(4) Uani 1 1 d . . . . .
C17 C 0.11567(18) 0.66747(17) 0.07687(11) 0.0261(4) Uani 1 1 d . . . . .
C18 C 0.1129(2) 0.57089(18) 0.12181(12) 0.0314(4) Uani 1 1 d . . . . .
C19 C 0.2211(2) 0.53717(18) 0.11069(12) 0.0323(4) Uani 1 1 d . . . . .
C20 C 0.4067(2) 0.6009(2) 0.02825(15) 0.0444(6) Uani 1 1 d . . . . .
H20A H 0.456261 0.679039 0.011441 0.067 Uiso 1 1 calc GR . . . .
H20B H 0.370737 0.527853 -0.019609 0.067 Uiso 1 1 calc GR . . . .
H20C H 0.466325 0.585811 0.070303 0.067 Uiso 1 1 calc GR . . . .
C21 C 0.2682(2) 0.78334(19) -0.01522(12) 0.0333(4) Uani 1 1 d . . . . .
H21A H 0.200830 0.817994 -0.027687 0.050 Uiso 1 1 calc GR . . . .
H21B H 0.278143 0.737650 -0.066537 0.050 Uiso 1 1 calc GR . . . .
H21C H 0.353544 0.853732 0.012889 0.050 Uiso 1 1 calc GR . . . .
C22 C 0.0082(2) 0.7178(2) 0.06511(14) 0.0379(5) Uani 1 1 d . . . . .
H22A H -0.012280 0.741945 0.118387 0.057 Uiso 1 1 calc GR . . . .
H22B H -0.072049 0.651119 0.027607 0.057 Uiso 1 1 calc GR . . . .
H22C H 0.038854 0.793062 0.041678 0.057 Uiso 1 1 calc GR . . . .
C23 C 0.0023(2) 0.5079(3) 0.16327(14) 0.0505(7) Uani 1 1 d . . . . .
H23A H 0.030933 0.460511 0.199776 0.076 Uiso 1 1 calc GR . . . .
H23B H -0.076832 0.448665 0.121410 0.076 Uiso 1 1 calc GR . . . .
H23C H -0.018975 0.573760 0.195548 0.076 Uiso 1 1 calc GR . . . .
C24 C 0.2565(3) 0.4363(2) 0.14126(16) 0.0524(7) Uani 1 1 d . . . . .
H24A H 0.343538 0.476760 0.179736 0.079 Uiso 1 1 calc GR . . . .
H24B H 0.260183 0.375701 0.094589 0.079 Uiso 1 1 calc GR . . . .
H24C H 0.188905 0.390424 0.169437 0.079 Uiso 1 1 calc GR . . . .
C25 C 0.54845(17) 1.15380(16) 0.27310(13) 0.0264(4) Uani 1 1 d . . . . .
C26 C 0.60596(19) 1.20673(19) 0.35700(14) 0.0335(4) Uani 1 1 d . . . . .
H26 H 0.605102 1.151224 0.392950 0.040 Uiso 1 1 calc R . . . .
C27 C 0.6645(2) 1.3390(2) 0.3891(2) 0.0528(7) Uani 1 1 d . . . . .
H27 H 0.702103 1.372886 0.446372 0.063 Uiso 1 1 calc R . . . .
C28 C 0.6675(2) 1.4205(2) 0.3372(2) 0.0658(10) Uani 1 1 d . . . . .
H28 H 0.708203 1.510687 0.358514 0.079 Uiso 1 1 calc R . . . .
C29 C 0.6113(3) 1.3705(2) 0.2540(3) 0.0670(10) Uani 1 1 d . . . . .
H29 H 0.613527 1.426762 0.218485 0.080 Uiso 1 1 calc R . . . .
C30 C 0.5511(2) 1.2380(2) 0.22179(18) 0.0441(6) Uani 1 1 d . . . . .
H30 H 0.511784 1.205011 0.164689 0.053 Uiso 1 1 calc R . . . .
C31 C 0.27254(16) 0.99315(15) 0.17340(10) 0.0197(3) Uani 1 1 d . . . . .
C32 C 0.26302(18) 1.04449(16) 0.10442(11) 0.0237(3) Uani 1 1 d . . . . .
H32 H 0.324044 1.047218 0.069780 0.028 Uiso 1 1 calc R . . . .
C33 C 0.1661(2) 1.09161(18) 0.08546(11) 0.0271(4) Uani 1 1 d . . . . .
H33 H 0.161211 1.125730 0.038128 0.032 Uiso 1 1 calc R . . . .
C34 C 0.07648(19) 1.08890(19) 0.13557(13) 0.0297(4) Uani 1 1 d . . . . .
H34 H 0.010658 1.121689 0.122837 0.036 Uiso 1 1 calc R . . . .
C35 C 0.08334(18) 1.03812(19) 0.20435(12) 0.0291(4) Uani 1 1 d . . . . .
H35 H 0.022855 1.036709 0.239204 0.035 Uiso 1 1 calc R . . . .
C36 C 0.17955(17) 0.98924(17) 0.22192(11) 0.0241(3) Uani 1 1 d . . . . .
H36 H 0.181968 0.952262 0.268130 0.029 Uiso 1 1 calc R . . . .
C37 C 0.26976(17) 0.64165(16) 0.33148(10) 0.0222(3) Uani 1 1 d . . . . .
C38 C 0.1822(2) 0.69208(17) 0.36030(12) 0.0282(4) Uani 1 1 d . . . . .
H38 H 0.192368 0.776092 0.355879 0.034 Uiso 1 1 calc R . . . .
C39 C 0.0807(2) 0.62244(19) 0.39519(12) 0.0318(4) Uani 1 1 d . . . . .
H39 H 0.023535 0.659325 0.414851 0.038 Uiso 1 1 calc R . . . .
C40 C 0.0633(2) 0.49847(19) 0.40122(12) 0.0320(4) Uani 1 1 d . . . . .
H40 H -0.007134 0.449504 0.423673 0.038 Uiso 1 1 calc R . . . .
C41 C 0.1495(2) 0.44751(18) 0.37416(13) 0.0317(4) Uani 1 1 d . . . . .
H41 H 0.138861 0.363512 0.378879 0.038 Uiso 1 1 calc R . . . .
C42 C 0.25230(18) 0.51820(17) 0.33994(12) 0.0276(4) Uani 1 1 d . . . . .
H42 H 0.311089 0.481864 0.322181 0.033 Uiso 1 1 calc R . . . .
C43 C 0.55429(16) 0.78295(16) 0.41398(11) 0.0208(3) Uani 1 1 d . . . . .
C44 C 0.56578(18) 0.67302(17) 0.43259(12) 0.0256(4) Uani 1 1 d . . . . .
H44 H 0.533854 0.596549 0.390488 0.031 Uiso 1 1 calc R . . . .
C45 C 0.6232(2) 0.67376(19) 0.51176(13) 0.0312(4) Uani 1 1 d . . . . .
H45 H 0.630442 0.598173 0.522985 0.037 Uiso 1 1 calc R . . . .
C46 C 0.6699(2) 0.7840(2) 0.57429(12) 0.0341(4) Uani 1 1 d . . . . .
H46 H 0.709587 0.784511 0.628165 0.041 Uiso 1 1 calc R . . . .
C47 C 0.6581(2) 0.8937(2) 0.55736(12) 0.0329(4) Uani 1 1 d . . . . .
H47 H 0.688289 0.969193 0.600085 0.039 Uiso 1 1 calc R . . . .
C48 C 0.60223(19) 0.89353(18) 0.47808(12) 0.0268(4) Uani 1 1 d . . . . .
H48 H 0.596433 0.969804 0.467150 0.032 Uiso 1 1 calc R . . . .


_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 C1 1.9928(17) . ?
Al1 C4 1.9870(17) . ?
Al1 C5 2.3300(17) . ?
Al1 C6 2.3978(18) . ?
Al1 C7 2.2915(17) . ?
Al1 C8 2.2363(17) . ?
Al1 C9 2.2064(17) . ?
Al2 C2 1.9995(17) . ?
Al2 C3 1.9990(18) . ?
Al2 C15 2.2599(19) . ?
Al2 C16 2.3168(18) . ?
Al2 C17 2.2928(18) . ?
Al2 C18 2.2712(19) . ?
Al2 C19 2.2860(18) . ?
C1 C2 1.362(2) . ?
C1 C25 1.496(2) . ?
C2 C31 1.503(2) . ?
C3 C4 1.363(2) . ?
C3 C37 1.504(2) . ?
C4 C43 1.495(2) . ?
C5 C6 1.407(3) . ?
C5 C9 1.438(3) . ?
C5 C10 1.506(2) . ?
C6 C7 1.428(2) . ?
C6 C11 1.501(2) . ?
C7 C8 1.427(2) . ?
C7 C12 1.504(2) . ?
C8 C9 1.427(2) . ?
C8 C13 1.499(2) . ?
C9 C14 1.500(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.430(3) . ?
C15 C19 1.425(3) . ?
C15 C20 1.497(3) . ?
C16 C17 1.414(3) . ?
C16 C21 1.493(3) . ?
C17 C18 1.440(3) . ?
C17 C22 1.505(3) . ?
C18 C19 1.414(3) . ?
C18 C23 1.508(3) . ?
C19 C24 1.498(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.400(3) . ?
C25 C30 1.399(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(2) . ?
C31 C36 1.397(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.403(3) . ?
C37 C42 1.399(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.393(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.399(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.399(2) . ?
C43 C48 1.403(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.393(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.386(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.388(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.391(3) . ?
C48 H48 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
C1 Al1 C5 141.77(7) . . ?
C1 Al1 C6 157.13(7) . . ?
C1 Al1 C7 123.01(7) . . ?
C1 Al1 C8 98.25(7) . . ?
C1 Al1 C9 106.84(7) . . ?
C4 Al1 C1 104.90(7) . . ?
C4 Al1 C5 101.87(6) . . ?
C4 Al1 C6 96.85(7) . . ?
C4 Al1 C7 121.89(7) . . ?
C4 Al1 C8 156.30(7) . . ?
C4 Al1 C9 135.00(7) . . ?
C5 Al1 C6 34.59(7) . . ?
C7 Al1 C5 59.67(6) . . ?
C7 Al1 C6 35.37(6) . . ?
C8 Al1 C5 60.74(6) . . ?
C8 Al1 C6 59.58(6) . . ?
C8 Al1 C7 36.72(6) . . ?
C9 Al1 C5 36.82(6) . . ?
C9 Al1 C6 59.89(6) . . ?
C9 Al1 C7 61.68(6) . . ?
C9 Al1 C8 37.46(6) . . ?
C2 Al2 C15 122.16(7) . . ?
C2 Al2 C16 97.56(7) . . ?
C2 Al2 C17 105.19(7) . . ?
C2 Al2 C18 139.27(8) . . ?
C2 Al2 C19 157.32(7) . . ?
C3 Al2 C2 104.56(7) . . ?
C3 Al2 C15 120.38(7) . . ?
C3 Al2 C16 155.82(7) . . ?
C3 Al2 C17 140.82(7) . . ?
C3 Al2 C18 105.85(7) . . ?
C3 Al2 C19 96.59(7) . . ?
C15 Al2 C16 36.37(6) . . ?
C15 Al2 C17 60.56(7) . . ?
C15 Al2 C18 60.97(8) . . ?
C15 Al2 C19 36.54(8) . . ?
C17 Al2 C16 35.72(7) . . ?
C18 Al2 C16 60.52(7) . . ?
C18 Al2 C17 36.79(7) . . ?
C18 Al2 C19 36.16(8) . . ?
C19 Al2 C16 60.30(7) . . ?
C19 Al2 C17 60.46(7) . . ?
C2 C1 Al1 119.06(12) . . ?
C2 C1 C25 123.89(15) . . ?
C25 C1 Al1 116.85(12) . . ?
C1 C2 Al2 119.26(12) . . ?
C1 C2 C31 121.97(14) . . ?
C31 C2 Al2 116.96(11) . . ?
C4 C3 Al2 119.59(12) . . ?
C4 C3 C37 121.96(15) . . ?
C37 C3 Al2 117.68(12) . . ?
C3 C4 Al1 118.89(12) . . ?
C3 C4 C43 122.28(15) . . ?
C43 C4 Al1 117.78(12) . . ?
C6 C5 Al1 75.35(10) . . ?
C6 C5 C9 108.20(15) . . ?
C6 C5 C10 125.05(18) . . ?
C9 C5 Al1 66.91(9) . . ?
C9 C5 C10 126.75(18) . . ?
C10 C5 Al1 123.17(13) . . ?
C5 C6 Al1 70.07(10) . . ?
C5 C6 C7 108.40(16) . . ?
C5 C6 C11 126.91(17) . . ?
C7 C6 Al1 68.25(9) . . ?
C7 C6 C11 124.50(18) . . ?
C11 C6 Al1 131.36(12) . . ?
C6 C7 Al1 76.38(10) . . ?
C6 C7 C12 125.32(16) . . ?
C8 C7 Al1 69.54(9) . . ?
C8 C7 C6 107.77(15) . . ?
C8 C7 C12 126.32(16) . . ?
C12 C7 Al1 126.57(11) . . ?
C7 C8 Al1 73.74(9) . . ?
C7 C8 C13 126.09(16) . . ?
C9 C8 Al1 70.14(9) . . ?
C9 C8 C7 107.88(15) . . ?
C9 C8 C13 125.69(16) . . ?
C13 C8 Al1 126.95(12) . . ?
C5 C9 Al1 76.26(10) . . ?
C5 C9 C14 127.19(16) . . ?
C8 C9 Al1 72.41(10) . . ?
C8 C9 C5 107.50(15) . . ?
C8 C9 C14 125.01(16) . . ?
C14 C9 Al1 121.89(13) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Al2 73.98(10) . . ?
C16 C15 C20 125.3(2) . . ?
C19 C15 Al2 72.73(11) . . ?
C19 C15 C16 108.17(18) . . ?
C19 C15 C20 125.37(19) . . ?
C20 C15 Al2 129.02(14) . . ?
C15 C16 Al2 69.65(10) . . ?
C15 C16 C21 124.18(18) . . ?
C17 C16 Al2 71.21(10) . . ?
C17 C16 C15 107.69(17) . . ?
C17 C16 C21 128.13(18) . . ?
C21 C16 Al2 124.05(13) . . ?
C16 C17 Al2 73.07(10) . . ?
C16 C17 C18 108.20(17) . . ?
C16 C17 C22 127.24(18) . . ?
C18 C17 Al2 70.79(10) . . ?
C18 C17 C22 124.16(18) . . ?
C22 C17 Al2 127.55(13) . . ?
C17 C18 Al2 72.42(10) . . ?
C17 C18 C23 124.3(2) . . ?
C19 C18 Al2 72.49(11) . . ?
C19 C18 C17 107.70(18) . . ?
C19 C18 C23 127.6(2) . . ?
C23 C18 Al2 126.51(14) . . ?
C15 C19 Al2 70.74(10) . . ?
C15 C19 C24 123.8(2) . . ?
C18 C19 Al2 71.35(11) . . ?
C18 C19 C15 108.08(17) . . ?
C18 C19 C24 128.1(2) . . ?
C24 C19 Al2 124.15(14) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C1 118.02(17) . . ?
C30 C25 C1 123.99(19) . . ?
C30 C25 C26 117.84(19) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(2) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.9(2) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.7(3) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C2 124.06(15) . . ?
C36 C31 C2 118.48(15) . . ?
C36 C31 C32 117.41(16) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.36(16) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.11(17) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.78(17) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.55(17) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 H36 119.1 . . ?
C35 C36 C31 121.76(17) . . ?
C35 C36 H36 119.1 . . ?
C38 C37 C3 117.91(16) . . ?
C42 C37 C3 124.68(16) . . ?
C42 C37 C38 117.32(16) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.82(18) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.86(19) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.28(18) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.76(18) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 H42 119.5 . . ?
C41 C42 C37 120.94(18) . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C4 123.22(16) . . ?
C44 C43 C48 117.50(16) . . ?
C48 C43 C4 119.20(15) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.15(18) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.47(18) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.31(18) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.28(19) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 H48 119.4 . . ?
C47 C48 C43 121.29(17) . . ?
C47 C48 H48 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 C1 C2 Al2 7.84(18) . . . . ?
Al1 C1 C2 C31 172.05(12) . . . . ?
Al1 C1 C25 C26 -45.7(2) . . . . ?
Al1 C1 C25 C30 129.77(17) . . . . ?
Al1 C4 C43 C44 -124.44(15) . . . . ?
Al1 C4 C43 C48 52.25(19) . . . . ?
Al1 C5 C6 C7 -57.58(12) . . . . ?
Al1 C5 C6 C11 127.35(18) . . . . ?
Al1 C5 C9 C8 66.21(11) . . . . ?
Al1 C5 C9 C14 -119.82(18) . . . . ?
Al1 C6 C7 C8 -62.91(11) . . . . ?
Al1 C6 C7 C12 125.43(17) . . . . ?
Al1 C7 C8 C9 -62.23(11) . . . . ?
Al1 C7 C8 C13 124.21(17) . . . . ?
Al1 C8 C9 C5 -68.83(12) . . . . ?
Al1 C8 C9 C14 117.04(17) . . . . ?
Al2 C2 C31 C32 -108.29(17) . . . . ?
Al2 C2 C31 C36 69.02(18) . . . . ?
Al2 C3 C4 Al1 6.43(18) . . . . ?
Al2 C3 C4 C43 174.43(12) . . . . ?
Al2 C3 C37 C38 -67.91(19) . . . . ?
Al2 C3 C37 C42 108.61(18) . . . . ?
Al2 C15 C16 C17 -61.39(12) . . . . ?
Al2 C15 C16 C21 118.03(17) . . . . ?
Al2 C15 C19 C18 61.93(13) . . . . ?
Al2 C15 C19 C24 -118.79(19) . . . . ?
Al2 C16 C17 C18 -62.47(12) . . . . ?
Al2 C16 C17 C22 124.66(18) . . . . ?
Al2 C17 C18 C19 -64.38(13) . . . . ?
Al2 C17 C18 C23 122.64(19) . . . . ?
Al2 C18 C19 C15 -61.54(13) . . . . ?
Al2 C18 C19 C24 119.2(2) . . . . ?
C1 C2 C31 C32 87.2(2) . . . . ?
C1 C2 C31 C36 -95.5(2) . . . . ?
C1 C25 C26 C27 175.62(17) . . . . ?
C1 C25 C30 C29 -174.6(2) . . . . ?
C2 C1 C25 C26 129.19(18) . . . . ?
C2 C1 C25 C30 -55.4(3) . . . . ?
C2 C31 C32 C33 178.29(16) . . . . ?
C2 C31 C36 C35 -179.54(16) . . . . ?
C3 C4 C43 C44 67.4(2) . . . . ?
C3 C4 C43 C48 -115.88(19) . . . . ?
C3 C37 C38 C39 176.10(17) . . . . ?
C3 C37 C42 C41 -175.17(17) . . . . ?
C4 C3 C37 C38 102.0(2) . . . . ?
C4 C3 C37 C42 -81.5(2) . . . . ?
C4 C43 C44 C45 176.48(17) . . . . ?
C4 C43 C48 C47 -177.41(17) . . . . ?
C5 C6 C7 Al1 58.70(12) . . . . ?
C5 C6 C7 C8 -4.21(19) . . . . ?
C5 C6 C7 C12 -175.88(15) . . . . ?
C6 C5 C9 Al1 -64.55(12) . . . . ?
C6 C5 C9 C8 1.66(19) . . . . ?
C6 C5 C9 C14 175.63(17) . . . . ?
C6 C7 C8 Al1 67.45(12) . . . . ?
C6 C7 C8 C9 5.22(18) . . . . ?
C6 C7 C8 C13 -168.34(16) . . . . ?
C7 C8 C9 Al1 64.58(11) . . . . ?
C7 C8 C9 C5 -4.25(18) . . . . ?
C7 C8 C9 C14 -178.38(16) . . . . ?
C9 C5 C6 Al1 59.16(12) . . . . ?
C9 C5 C6 C7 1.58(19) . . . . ?
C9 C5 C6 C11 -173.49(17) . . . . ?
C10 C5 C6 Al1 -120.49(18) . . . . ?
C10 C5 C6 C7 -178.07(16) . . . . ?
C10 C5 C6 C11 6.9(3) . . . . ?
C10 C5 C9 Al1 115.08(18) . . . . ?
C10 C5 C9 C8 -178.70(17) . . . . ?
C10 C5 C9 C14 -4.7(3) . . . . ?
C11 C6 C7 Al1 -126.09(17) . . . . ?
C11 C6 C7 C8 171.00(16) . . . . ?
C11 C6 C7 C12 -0.7(3) . . . . ?
C12 C7 C8 Al1 -120.99(16) . . . . ?
C12 C7 C8 C9 176.78(15) . . . . ?
C12 C7 C8 C13 3.2(3) . . . . ?
C13 C8 C9 Al1 -121.83(16) . . . . ?
C13 C8 C9 C5 169.34(16) . . . . ?
C13 C8 C9 C14 -4.8(3) . . . . ?
C15 C16 C17 Al2 60.39(12) . . . . ?
C15 C16 C17 C18 -2.1(2) . . . . ?
C15 C16 C17 C22 -174.95(17) . . . . ?
C16 C15 C19 Al2 -66.03(12) . . . . ?
C16 C15 C19 C18 -4.1(2) . . . . ?
C16 C15 C19 C24 175.18(18) . . . . ?
C16 C17 C18 Al2 63.95(12) . . . . ?
C16 C17 C18 C19 -0.4(2) . . . . ?
C16 C17 C18 C23 -173.42(18) . . . . ?
C17 C18 C19 Al2 64.33(12) . . . . ?
C17 C18 C19 C15 2.8(2) . . . . ?
C17 C18 C19 C24 -176.45(19) . . . . ?
C19 C15 C16 Al2 65.20(13) . . . . ?
C19 C15 C16 C17 3.8(2) . . . . ?
C19 C15 C16 C21 -176.77(17) . . . . ?
C20 C15 C16 Al2 -126.8(2) . . . . ?
C20 C15 C16 C17 171.79(18) . . . . ?
C20 C15 C16 C21 -8.8(3) . . . . ?
C20 C15 C19 Al2 126.0(2) . . . . ?
C20 C15 C19 C18 -172.06(18) . . . . ?
C20 C15 C19 C24 7.2(3) . . . . ?
C21 C16 C17 Al2 -119.00(19) . . . . ?
C21 C16 C17 C18 178.53(18) . . . . ?
C21 C16 C17 C22 5.7(3) . . . . ?
C22 C17 C18 Al2 -122.92(17) . . . . ?
C22 C17 C18 C19 172.70(17) . . . . ?
C22 C17 C18 C23 -0.3(3) . . . . ?
C23 C18 C19 Al2 -123.0(2) . . . . ?
C23 C18 C19 C15 175.48(18) . . . . ?
C23 C18 C19 C24 -3.8(3) . . . . ?
C25 C1 C2 Al2 -166.91(14) . . . . ?
C25 C1 C2 C31 -2.7(3) . . . . ?
C25 C26 C27 C28 -0.7(3) . . . . ?
C26 C25 C30 C29 0.9(3) . . . . ?
C26 C27 C28 C29 0.8(4) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C28 C29 C30 C25 -0.8(4) . . . . ?
C30 C25 C26 C27 -0.1(3) . . . . ?
C31 C32 C33 C34 0.3(3) . . . . ?
C32 C31 C36 C35 -2.0(3) . . . . ?
C32 C33 C34 C35 -0.5(3) . . . . ?
C33 C34 C35 C36 -0.6(3) . . . . ?
C34 C35 C36 C31 1.9(3) . . . . ?
C36 C31 C32 C33 0.9(3) . . . . ?
C37 C3 C4 Al1 -163.25(13) . . . . ?
C37 C3 C4 C43 4.7(2) . . . . ?
C37 C38 C39 C40 -0.8(3) . . . . ?
C38 C37 C42 C41 1.4(3) . . . . ?
C38 C39 C40 C41 1.6(3) . . . . ?
C39 C40 C41 C42 -0.9(3) . . . . ?
C40 C41 C42 C37 -0.6(3) . . . . ?
C42 C37 C38 C39 -0.7(3) . . . . ?
C43 C44 C45 C46 0.3(3) . . . . ?
C44 C43 C48 C47 -0.5(3) . . . . ?
C44 C45 C46 C47 0.4(3) . . . . ?
C45 C46 C47 C48 -1.2(3) . . . . ?
C46 C47 C48 C43 1.3(3) . . . . ?
C48 C43 C44 C45 -0.3(3) . . . . ?

_shelx_SHELXL_version_number     2016/6
_olex2_date_sample_data_collection 2016-12-05
_olex2_date_sample_submission    2016-11-21
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id SU485
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.466
_oxdiff_exptl_absorpt_empirical_full_min 0.818
