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

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 2352910'
loop_
_audit_author_name
_audit_author_address
'Stephen Mansell'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_audit_creation_date             2024-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H48 Al N O5, 0.5(O H2)'
_chemical_formula_sum            'C32 H49 Al N O5.50'
_chemical_formula_weight         562.70
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           32
_space_group_name_H-M_alt        'P b a 2'
_space_group_name_Hall           'P 2 -2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   22.5149(4)
_cell_length_b                   34.1550(5)
_cell_length_c                   8.83250(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6792.16(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9258
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      66.69
_cell_measurement_theta_min      3.93
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.724
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1394 before and 0.0748 after correction.
The Ratio of minimum to maximum transmission is 0.6622.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            60639
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.187
_diffrn_reflns_theta_min         2.350
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                10698
_reflns_number_total             13113
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.966
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 
;
 Flack x determined using 4020 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         13113
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.1009
_refine_ls_restrained_S_all      1.234
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2738
_refine_ls_wR_factor_ref         0.2961
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C15-C16 \\sim C15-C17 \\sim C16-C17 \\sim C16A-C17A \\sim C16A-C15A \\sim
C17A-C15A
 with sigma of 0.04
 C14-C15 \\sim C14-C16 \\sim C14-C17 \\sim C14-C16A \\sim C14-C17A \\sim
C14-C15A \\sim C14-C8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C17A) = Uanis(C16)
Uanis(C15A) = Uanis(C17)
Uanis(C16A) = Uanis(C8)
4. Others
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
 Fixed Sof: O7(0.5) O6(0.5)
5.a Rotating group:
 O4(H4A,H4B), O4'(H4'A,H4'B)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C18(H18A,H18B), C2'(H2'A,H2'B), C3'(H3'A,H3'B),
 C18'(H18C,H18D)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C22(H22), C24(H24), C7'(H7'), C9'(H9'), C22'(H22'), C24'(H24')
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F), C17A(H17D,
 H17E,H17F), C11'(H11D,H11E,H11F), C12'(H12D,H12E,H12F), C13'(H13D,H13E,H13F),
 C15'(H15G,H15H,H15I), C16'(H16G,H16H,H16I), C17'(H17G,H17H,H17I), C26'(H26D,
 H26E,H26F), C27'(H27D,H27E,H27F), C28'(H28D,H28E,H28F), C30'(H30D,H30E,H30F),
 C31'(H31D,H31E,H31F), C32'(H32D,H32E,H32F)
;
_atom_sites_solution_hydrogens   mixed
_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 0.62427(7) 0.62108(5) 0.2447(2) 0.0328(4) Uani 1 1 d . . . . .
O1 O 0.5681(2) 0.60836(17) 0.1044(7) 0.0520(13) Uani 1 1 d . . . . .
N1 N 0.6698(2) 0.64070(13) 0.0515(5) 0.0266(9) Uani 1 1 d . . . . .
C1 C 0.5724(3) 0.6210(2) -0.0328(10) 0.0482(17) Uani 1 1 d . . . . .
O2 O 0.6258(2) 0.66814(13) 0.3229(5) 0.0389(10) Uani 1 1 d . . . . .
C2 C 0.6243(3) 0.6485(2) -0.0624(8) 0.0441(15) Uani 1 1 d . . . . .
H2A H 0.640488 0.643995 -0.165088 0.053 Uiso 1 1 calc R . . . .
H2B H 0.610940 0.676070 -0.055458 0.053 Uiso 1 1 calc R . . . .
O3 O 0.6797(2) 0.58619(15) 0.2876(5) 0.0428(10) Uani 1 1 d . . . . .
C3 C 0.7079(2) 0.67585(18) 0.0841(7) 0.0336(12) Uani 1 1 d . . . . .
H3A H 0.738215 0.668779 0.160511 0.040 Uiso 1 1 calc R . . . .
H3B H 0.728839 0.683754 -0.009590 0.040 Uiso 1 1 calc R . . . .
O4 O 0.5746(2) 0.59888(17) 0.3908(7) 0.0538(13) Uani 1 1 d . . . . .
H4A H 0.532902 0.601703 0.378087 0.081 Uiso 1 1 d GR . . . .
H4B H 0.580600 0.575384 0.462214 0.081 Uiso 1 1 d GR . . . .
C4 C 0.6721(3) 0.70951(18) 0.1412(7) 0.0334(12) Uani 1 1 d . . . . .
O5 O 0.5376(3) 0.6132(2) -0.1355(8) 0.0635(16) Uani 1 1 d . . . . .
C5 C 0.6338(3) 0.7042(2) 0.2658(7) 0.0375(13) Uani 1 1 d . . . . .
C6 C 0.6031(3) 0.73744(19) 0.3261(7) 0.0380(13) Uani 1 1 d . . . . .
C7 C 0.6122(3) 0.77337(18) 0.2561(7) 0.0364(12) Uani 1 1 d . . . . .
H7 H 0.592944 0.795647 0.297922 0.044 Uiso 1 1 calc R . . . .
C8 C 0.6478(3) 0.77884(18) 0.1279(8) 0.0395(13) Uani 1 1 d D . . . .
C9 C 0.6791(3) 0.74653(19) 0.0755(8) 0.0388(13) Uani 1 1 d . . . . .
H9 H 0.705876 0.749629 -0.006717 0.047 Uiso 1 1 calc R . . . .
C10 C 0.5654(3) 0.7337(2) 0.4713(7) 0.0404(15) Uani 1 1 d . . . . .
C11 C 0.6043(3) 0.7164(3) 0.5986(8) 0.0502(17) Uani 1 1 d . . . . .
H11A H 0.612152 0.688742 0.577637 0.075 Uiso 1 1 calc GR . . . .
H11B H 0.583456 0.718868 0.695563 0.075 Uiso 1 1 calc GR . . . .
H11C H 0.641959 0.730749 0.603487 0.075 Uiso 1 1 calc GR . . . .
C12 C 0.5112(3) 0.7078(3) 0.4444(9) 0.056(2) Uani 1 1 d . . . . .
H12A H 0.486530 0.719236 0.364427 0.084 Uiso 1 1 calc GR . . . .
H12B H 0.487981 0.705886 0.538064 0.084 Uiso 1 1 calc GR . . . .
H12C H 0.524165 0.681578 0.413620 0.084 Uiso 1 1 calc GR . . . .
C13 C 0.5432(4) 0.7739(3) 0.5264(9) 0.057(2) Uani 1 1 d . . . . .
H13A H 0.577170 0.790116 0.556150 0.085 Uiso 1 1 calc GR . . . .
H13B H 0.516789 0.770364 0.613637 0.085 Uiso 1 1 calc GR . . . .
H13C H 0.521371 0.786948 0.444583 0.085 Uiso 1 1 calc GR . . . .
C14 C 0.6551(3) 0.81836(18) 0.0491(8) 0.0467(16) Uani 1 1 d D . . . .
C15 C 0.7245(4) 0.8279(3) 0.0327(13) 0.047(2) Uani 0.735(10) 1 d D . P A 1
H15A H 0.729602 0.851741 -0.027496 0.071 Uiso 0.735(10) 1 calc GR . P A 1
H15B H 0.744405 0.805981 -0.017874 0.071 Uiso 0.735(10) 1 calc GR . P A 1
H15C H 0.741786 0.831728 0.133360 0.071 Uiso 0.735(10) 1 calc GR . P A 1
C16 C 0.6265(6) 0.8527(3) 0.1214(18) 0.069(4) Uani 0.735(10) 1 d D . P A 1
H16A H 0.640685 0.855222 0.225767 0.103 Uiso 0.735(10) 1 calc GR . P A 1
H16B H 0.583277 0.849032 0.121649 0.103 Uiso 0.735(10) 1 calc GR . P A 1
H16C H 0.636434 0.876403 0.064514 0.103 Uiso 0.735(10) 1 calc GR . P A 1
C17 C 0.6358(6) 0.8153(4) -0.1219(13) 0.064(3) Uani 0.735(10) 1 d D . P A 1
H17A H 0.634625 0.841596 -0.166546 0.095 Uiso 0.735(10) 1 calc GR . P A 1
H17B H 0.596245 0.803426 -0.128196 0.095 Uiso 0.735(10) 1 calc GR . P A 1
H17C H 0.664360 0.799127 -0.177228 0.095 Uiso 0.735(10) 1 calc GR . P A 1
C18 C 0.7092(3) 0.60779(18) -0.0040(7) 0.0350(12) Uani 1 1 d . . . . .
H18A H 0.684111 0.584710 -0.026654 0.042 Uiso 1 1 calc R . . . .
H18B H 0.728448 0.616017 -0.099631 0.042 Uiso 1 1 calc R . . . .
C19 C 0.7555(3) 0.59623(17) 0.1046(7) 0.0336(12) Uani 1 1 d . . . . .
C20 C 0.7379(3) 0.58482(18) 0.2508(7) 0.0359(12) Uani 1 1 d . . . . .
C21 C 0.7802(3) 0.56999(15) 0.3509(6) 0.0292(11) Uani 1 1 d . . . . .
C22 C 0.8396(3) 0.57078(16) 0.3037(6) 0.0318(12) Uani 1 1 d . . . . .
H22 H 0.868773 0.560091 0.369590 0.038 Uiso 1 1 calc R . . . .
C23 C 0.8587(3) 0.58633(17) 0.1655(6) 0.0281(11) Uani 1 1 d . . . . .
C24 C 0.8156(3) 0.59814(19) 0.0661(7) 0.0360(13) Uani 1 1 d . . . . .
H24 H 0.826796 0.607782 -0.030714 0.043 Uiso 1 1 calc R . . . .
C25 C 0.7617(3) 0.55031(18) 0.5003(7) 0.0419(16) Uani 1 1 d . . . . .
C26 C 0.7319(4) 0.57923(18) 0.6073(7) 0.0426(15) Uani 1 1 d . . . . .
H26A H 0.698016 0.591448 0.556175 0.064 Uiso 1 1 calc GR . . . .
H26B H 0.760495 0.599484 0.636787 0.064 Uiso 1 1 calc GR . . . .
H26C H 0.718040 0.565379 0.697811 0.064 Uiso 1 1 calc GR . . . .
C27 C 0.7202(6) 0.5164(2) 0.4695(9) 0.071(3) Uani 1 1 d . . . . .
H27A H 0.703760 0.506805 0.565338 0.107 Uiso 1 1 calc GR . . . .
H27B H 0.742247 0.495211 0.419757 0.107 Uiso 1 1 calc GR . . . .
H27C H 0.687848 0.525074 0.403498 0.107 Uiso 1 1 calc GR . . . .
C28 C 0.8163(5) 0.5349(3) 0.5880(11) 0.085(4) Uani 1 1 d . . . . .
H28A H 0.838419 0.557063 0.630293 0.128 Uiso 1 1 calc GR . . . .
H28B H 0.841968 0.520151 0.519055 0.128 Uiso 1 1 calc GR . . . .
H28C H 0.803007 0.517777 0.670321 0.128 Uiso 1 1 calc GR . . . .
C29 C 0.9252(3) 0.5877(2) 0.1274(8) 0.0417(14) Uani 1 1 d . . . . .
C30 C 0.9370(3) 0.6080(3) -0.0245(10) 0.0535(19) Uani 1 1 d . . . . .
H30A H 0.914409 0.594886 -0.104560 0.080 Uiso 1 1 calc GR . . . .
H30B H 0.979515 0.606691 -0.047974 0.080 Uiso 1 1 calc GR . . . .
H30C H 0.924692 0.635489 -0.018017 0.080 Uiso 1 1 calc GR . . . .
C31 C 0.9583(3) 0.6118(3) 0.2503(11) 0.0567(19) Uani 1 1 d . . . . .
H31A H 0.944283 0.638996 0.248026 0.085 Uiso 1 1 calc GR . . . .
H31B H 1.001125 0.611253 0.230015 0.085 Uiso 1 1 calc GR . . . .
H31C H 0.950506 0.600532 0.350270 0.085 Uiso 1 1 calc GR . . . .
C32 C 0.9514(3) 0.5469(2) 0.1242(9) 0.0484(16) Uani 1 1 d . . . . .
H32A H 0.945456 0.534298 0.222823 0.073 Uiso 1 1 calc GR . . . .
H32B H 0.994018 0.548479 0.102416 0.073 Uiso 1 1 calc GR . . . .
H32C H 0.931731 0.531387 0.045402 0.073 Uiso 1 1 calc GR . . . .
C15A C 0.6606(16) 0.8478(8) 0.185(3) 0.064(3) Uani 0.265(10) 1 d D . P A 2
H15D H 0.696535 0.841860 0.243270 0.095 Uiso 0.265(10) 1 calc GR . P A 2
H15E H 0.625707 0.845306 0.250615 0.095 Uiso 0.265(10) 1 calc GR . P A 2
H15F H 0.662983 0.874613 0.145943 0.095 Uiso 0.265(10) 1 calc GR . P A 2
C16A C 0.5892(8) 0.8284(7) -0.006(3) 0.0395(13) Uani 0.265(10) 1 d D . P A 2
H16D H 0.590978 0.846392 -0.092433 0.059 Uiso 0.265(10) 1 calc GR . P A 2
H16E H 0.567200 0.840765 0.076923 0.059 Uiso 0.265(10) 1 calc GR . P A 2
H16F H 0.568994 0.804247 -0.036509 0.059 Uiso 0.265(10) 1 calc GR . P A 2
C17A C 0.6952(13) 0.8240(9) -0.077(3) 0.069(4) Uani 0.265(10) 1 d D . P A 2
H17D H 0.679695 0.844619 -0.143090 0.103 Uiso 0.265(10) 1 calc GR . P A 2
H17E H 0.698863 0.799563 -0.133812 0.103 Uiso 0.265(10) 1 calc GR . P A 2
H17F H 0.734374 0.831804 -0.038466 0.103 Uiso 0.265(10) 1 calc GR . P A 2
Al1' Al 0.37255(7) 0.61297(5) -0.2570(2) 0.0327(4) Uani 1 1 d . . . . .
O1' O 0.4304(2) 0.6048(2) -0.3998(8) 0.0612(15) Uani 1 1 d . . . . .
N1' N 0.3254(2) 0.63074(14) -0.4520(5) 0.0288(10) Uani 1 1 d . . . . .
C1' C 0.4242(3) 0.6171(3) -0.5366(11) 0.057(2) Uani 1 1 d . . . . .
O2' O 0.3212(2) 0.57601(15) -0.2188(6) 0.0480(12) Uani 1 1 d . . . . .
C2' C 0.3689(3) 0.6423(3) -0.5658(9) 0.0523(18) Uani 1 1 d . . . . .
H2'A H 0.378578 0.670427 -0.555980 0.063 Uiso 1 1 calc R . . . .
H2'B H 0.353236 0.637452 -0.668857 0.063 Uiso 1 1 calc R . . . .
O3' O 0.3648(2) 0.66003(14) -0.1780(6) 0.0436(11) Uani 1 1 d . . . . .
C3' C 0.2887(3) 0.59719(19) -0.5096(8) 0.0410(14) Uani 1 1 d . . . . .
H3'A H 0.268473 0.605309 -0.604027 0.049 Uiso 1 1 calc R . . . .
H3'B H 0.315349 0.575044 -0.534571 0.049 Uiso 1 1 calc R . . . .
O4' O 0.4241(2) 0.59263(16) -0.1121(7) 0.0515(13) Uani 1 1 d . . . . .
H4'A H 0.459986 0.602110 -0.125700 0.077 Uiso 1 1 d GR . . . .
H4'B H 0.420718 0.583221 -0.010937 0.077 Uiso 1 1 d GR . . . .
C4' C 0.2436(3) 0.58377(16) -0.3992(7) 0.0342(12) Uani 1 1 d . . . . .
O5' O 0.4603(3) 0.6114(3) -0.6407(9) 0.077(2) Uani 1 1 d . . . . .
C5' C 0.2626(3) 0.57239(18) -0.2549(8) 0.0393(13) Uani 1 1 d . . . . .
C6' C 0.2213(3) 0.55669(15) -0.1524(6) 0.0282(11) Uani 1 1 d . . . . .
C7' C 0.1619(2) 0.55546(15) -0.1985(6) 0.0278(10) Uani 1 1 d . . . . .
H7' H 0.133739 0.544268 -0.131151 0.033 Uiso 1 1 calc R . . . .
C8' C 0.1416(3) 0.56950(19) -0.3359(6) 0.0322(12) Uani 1 1 d . . . . .
C9' C 0.1840(3) 0.5826(2) -0.4384(7) 0.0375(13) Uani 1 1 d . . . . .
H9' H 0.171981 0.590924 -0.536363 0.045 Uiso 1 1 calc R . . . .
C10' C 0.2411(3) 0.53759(17) -0.0040(6) 0.0345(13) Uani 1 1 d . . . . .
C11' C 0.2661(5) 0.5672(2) 0.1070(9) 0.066(3) Uani 1 1 d . . . . .
H11D H 0.279926 0.553632 0.198203 0.099 Uiso 1 1 calc GR . . . .
H11E H 0.235147 0.586072 0.134456 0.099 Uiso 1 1 calc GR . . . .
H11F H 0.299506 0.581059 0.060041 0.099 Uiso 1 1 calc GR . . . .
C12' C 0.2871(4) 0.5058(2) -0.0343(8) 0.0480(17) Uani 1 1 d . . . . .
H12D H 0.318638 0.516329 -0.098932 0.072 Uiso 1 1 calc GR . . . .
H12E H 0.268030 0.483620 -0.085212 0.072 Uiso 1 1 calc GR . . . .
H12F H 0.304180 0.497003 0.061957 0.072 Uiso 1 1 calc GR . . . .
C13' C 0.1884(5) 0.5177(4) 0.0785(11) 0.074(3) Uani 1 1 d . . . . .
H13D H 0.169381 0.498810 0.010292 0.111 Uiso 1 1 calc GR . . . .
H13E H 0.159376 0.537587 0.108749 0.111 Uiso 1 1 calc GR . . . .
H13F H 0.203021 0.504004 0.168634 0.111 Uiso 1 1 calc GR . . . .
C14' C 0.0759(3) 0.56850(18) -0.3834(8) 0.0377(13) Uani 1 1 d . . . . .
C15' C 0.0522(4) 0.6100(2) -0.3923(10) 0.0511(17) Uani 1 1 d . . . . .
H15G H 0.010283 0.609397 -0.421688 0.077 Uiso 1 1 calc GR . . . .
H15H H 0.074938 0.624771 -0.467847 0.077 Uiso 1 1 calc GR . . . .
H15I H 0.056215 0.622643 -0.293253 0.077 Uiso 1 1 calc GR . . . .
C16' C 0.0387(4) 0.5463(4) -0.2678(19) 0.107(5) Uani 1 1 d . . . . .
H16G H 0.042540 0.558784 -0.168461 0.160 Uiso 1 1 calc GR . . . .
H16H H 0.052596 0.519128 -0.261494 0.160 Uiso 1 1 calc GR . . . .
H16I H -0.003079 0.546580 -0.299145 0.160 Uiso 1 1 calc GR . . . .
C17' C 0.0689(4) 0.5480(3) -0.5352(13) 0.080(4) Uani 1 1 d . . . . .
H17G H 0.026640 0.544411 -0.557209 0.121 Uiso 1 1 calc GR . . . .
H17H H 0.088551 0.522396 -0.531242 0.121 Uiso 1 1 calc GR . . . .
H17I H 0.087156 0.563958 -0.614817 0.121 Uiso 1 1 calc GR . . . .
C18' C 0.2835(3) 0.6646(2) -0.4194(8) 0.0414(14) Uani 1 1 d . . . . .
H18C H 0.261770 0.671590 -0.512967 0.050 Uiso 1 1 calc R . . . .
H18D H 0.254031 0.656444 -0.342453 0.050 Uiso 1 1 calc R . . . .
C19' C 0.3164(3) 0.6993(2) -0.3635(8) 0.0387(13) Uani 1 1 d . . . . .
C20' C 0.3548(3) 0.69558(19) -0.2371(8) 0.0392(13) Uani 1 1 d . . . . .
C21' C 0.3835(3) 0.72929(18) -0.1768(7) 0.0369(13) Uani 1 1 d . . . . .
C22' C 0.3732(2) 0.76475(16) -0.2494(7) 0.0312(11) Uani 1 1 d . . . . .
H22' H 0.390793 0.787644 -0.207830 0.037 Uiso 1 1 calc R . . . .
C23' C 0.3385(3) 0.76875(18) -0.3800(8) 0.0398(13) Uani 1 1 d . . . . .
C24' C 0.3080(3) 0.7356(2) -0.4312(7) 0.0392(13) Uani 1 1 d . . . . .
H24' H 0.281055 0.737889 -0.513561 0.047 Uiso 1 1 calc R . . . .
C25' C 0.4196(3) 0.72758(19) -0.0277(6) 0.0345(12) Uani 1 1 d . . . . .
C26' C 0.3808(3) 0.7097(2) 0.0979(8) 0.0454(15) Uani 1 1 d . . . . .
H26D H 0.370065 0.682813 0.070391 0.068 Uiso 1 1 calc GR . . . .
H26E H 0.344671 0.725359 0.110027 0.068 Uiso 1 1 calc GR . . . .
H26F H 0.403020 0.709500 0.193364 0.068 Uiso 1 1 calc GR . . . .
C27' C 0.4757(4) 0.7023(3) -0.0488(9) 0.0518(17) Uani 1 1 d . . . . .
H27D H 0.495533 0.698816 0.049097 0.078 Uiso 1 1 calc GR . . . .
H27E H 0.502883 0.715295 -0.119476 0.078 Uiso 1 1 calc GR . . . .
H27F H 0.464491 0.676632 -0.089499 0.078 Uiso 1 1 calc GR . . . .
C28' C 0.4384(3) 0.7681(2) 0.0270(7) 0.0417(14) Uani 1 1 d . . . . .
H28D H 0.402938 0.783736 0.049553 0.063 Uiso 1 1 calc GR . . . .
H28E H 0.461659 0.781124 -0.052041 0.063 Uiso 1 1 calc GR . . . .
H28F H 0.462525 0.765514 0.118781 0.063 Uiso 1 1 calc GR . . . .
C29' C 0.3292(3) 0.80766(17) -0.4619(7) 0.0334(12) Uani 1 1 d . . . . .
C30' C 0.3507(3) 0.8041(2) -0.6271(7) 0.0439(15) Uani 1 1 d . . . . .
H30D H 0.393638 0.799235 -0.628391 0.066 Uiso 1 1 calc GR . . . .
H30E H 0.342063 0.828403 -0.681519 0.066 Uiso 1 1 calc GR . . . .
H30F H 0.330152 0.782229 -0.676496 0.066 Uiso 1 1 calc GR . . . .
C31' C 0.2629(3) 0.8175(2) -0.4703(9) 0.0464(15) Uani 1 1 d . . . . .
H31D H 0.241757 0.796291 -0.521747 0.070 Uiso 1 1 calc GR . . . .
H31E H 0.257498 0.841964 -0.526795 0.070 Uiso 1 1 calc GR . . . .
H31F H 0.247122 0.820660 -0.367601 0.070 Uiso 1 1 calc GR . . . .
C32' C 0.3628(3) 0.84176(19) -0.3896(9) 0.0446(15) Uani 1 1 d . . . . .
H32D H 0.350231 0.844730 -0.284030 0.067 Uiso 1 1 calc GR . . . .
H32E H 0.354215 0.865909 -0.445332 0.067 Uiso 1 1 calc GR . . . .
H32F H 0.405602 0.836493 -0.393079 0.067 Uiso 1 1 calc GR . . . .
O7 O 0.5888(7) 0.5657(5) 0.6514(19) 0.082(4) Uani 0.5 1 d . . P . .
O6 O 0.4156(8) 0.5604(7) 0.149(2) 0.105(7) Uani 0.5 1 d . . P . .


_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 O1 1.822(6) . ?
Al1 N1 2.100(5) . ?
Al1 O2 1.750(5) . ?
Al1 O3 1.767(5) . ?
Al1 O4 1.869(5) . ?
O1 C1 1.289(11) . ?
N1 C2 1.460(8) . ?
N1 C3 1.504(7) . ?
N1 C18 1.514(8) . ?
C1 C2 1.523(10) . ?
C1 O5 1.227(10) . ?
O2 C5 1.342(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O3 C20 1.350(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.491(8) . ?
O4 H4A 0.9496 . ?
O4 H4B 1.0297 . ?
C4 C5 1.410(9) . ?
C4 C9 1.400(9) . ?
C5 C6 1.433(9) . ?
C6 C7 1.389(10) . ?
C6 C10 1.544(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.400(10) . ?
C8 C9 1.389(9) . ?
C8 C14 1.528(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.542(9) . ?
C10 C12 1.526(11) . ?
C10 C13 1.543(10) . ?
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 C15 1.601(10) . ?
C14 C16 1.482(11) . ?
C14 C17 1.575(12) . ?
C14 C15A 1.571(18) . ?
C14 C16A 1.600(16) . ?
C14 C17A 1.445(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.471(9) . ?
C19 C20 1.405(9) . ?
C19 C24 1.398(9) . ?
C20 C21 1.395(9) . ?
C21 C22 1.402(9) . ?
C21 C25 1.539(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(8) . ?
C23 C24 1.369(8) . ?
C23 C29 1.536(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.523(8) . ?
C25 C27 1.514(12) . ?
C25 C28 1.544(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.534(10) . ?
C29 C31 1.555(11) . ?
C29 C32 1.514(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
Al1' O1' 1.834(7) . ?
Al1' N1' 2.112(5) . ?
Al1' O2' 1.744(5) . ?
Al1' O3' 1.761(5) . ?
Al1' O4' 1.862(5) . ?
O1' C1' 1.287(12) . ?
N1' C2' 1.457(8) . ?
N1' C3' 1.501(8) . ?
N1' C18' 1.520(8) . ?
C1' C2' 1.534(12) . ?
C1' O5' 1.243(11) . ?
O2' C5' 1.363(8) . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
O3' C20' 1.340(9) . ?
C3' H3'A 0.9900 . ?
C3' H3'B 0.9900 . ?
C3' C4' 1.481(9) . ?
O4' H4'A 0.8781 . ?
O4' H4'B 0.9530 . ?
C4' C5' 1.399(9) . ?
C4' C9' 1.387(9) . ?
C5' C6' 1.403(9) . ?
C6' C7' 1.399(8) . ?
C6' C10' 1.530(7) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.383(8) . ?
C8' C9' 1.389(9) . ?
C8' C14' 1.537(8) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.518(9) . ?
C10' C12' 1.524(10) . ?
C10' C13' 1.550(11) . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' C15' 1.516(9) . ?
C14' C16' 1.524(12) . ?
C14' C17' 1.521(11) . ?
C15' H15G 0.9800 . ?
C15' H15H 0.9800 . ?
C15' H15I 0.9800 . ?
C16' H16G 0.9800 . ?
C16' H16H 0.9800 . ?
C16' H16I 0.9800 . ?
C17' H17G 0.9800 . ?
C17' H17H 0.9800 . ?
C17' H17I 0.9800 . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C18' C19' 1.483(10) . ?
C19' C20' 1.418(9) . ?
C19' C24' 1.387(10) . ?
C20' C21' 1.424(9) . ?
C21' C22' 1.390(9) . ?
C21' C25' 1.548(8) . ?
C22' H22' 0.9500 . ?
C22' C23' 1.400(9) . ?
C23' C24' 1.401(9) . ?
C23' C29' 1.528(9) . ?
C24' H24' 0.9500 . ?
C25' C26' 1.539(8) . ?
C25' C27' 1.542(10) . ?
C25' C28' 1.526(9) . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' C30' 1.542(9) . ?
C29' C31' 1.532(9) . ?
C29' C32' 1.528(8) . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 N1 82.1(2) . . ?
O1 Al1 O4 87.6(3) . . ?
O2 Al1 O1 120.1(3) . . ?
O2 Al1 N1 91.0(2) . . ?
O2 Al1 O3 121.4(3) . . ?
O2 Al1 O4 96.4(3) . . ?
O3 Al1 O1 118.4(3) . . ?
O3 Al1 N1 92.6(2) . . ?
O3 Al1 O4 90.1(2) . . ?
O4 Al1 N1 169.3(3) . . ?
C1 O1 Al1 120.5(4) . . ?
C2 N1 Al1 106.0(4) . . ?
C2 N1 C3 112.7(5) . . ?
C2 N1 C18 108.9(5) . . ?
C3 N1 Al1 112.2(3) . . ?
C3 N1 C18 108.7(4) . . ?
C18 N1 Al1 108.2(3) . . ?
O1 C1 C2 115.1(6) . . ?
O5 C1 O1 125.1(7) . . ?
O5 C1 C2 119.7(8) . . ?
C5 O2 Al1 134.1(4) . . ?
N1 C2 C1 107.9(6) . . ?
N1 C2 H2A 110.1 . . ?
N1 C2 H2B 110.1 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C20 O3 Al1 131.1(4) . . ?
N1 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 N1 111.9(5) . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
Al1 O4 H4A 117.9 . . ?
Al1 O4 H4B 131.3 . . ?
H4A O4 H4B 106.4 . . ?
C5 C4 C3 119.6(6) . . ?
C9 C4 C3 119.7(6) . . ?
C9 C4 C5 120.6(6) . . ?
O2 C5 C4 119.7(6) . . ?
O2 C5 C6 121.5(6) . . ?
C4 C5 C6 118.9(6) . . ?
C5 C6 C10 120.5(6) . . ?
C7 C6 C5 117.7(6) . . ?
C7 C6 C10 121.6(6) . . ?
C6 C7 H7 117.9 . . ?
C6 C7 C8 124.2(5) . . ?
C8 C7 H7 117.9 . . ?
C7 C8 C14 123.3(6) . . ?
C9 C8 C7 117.0(6) . . ?
C9 C8 C14 119.6(6) . . ?
C4 C9 H9 119.2 . . ?
C8 C9 C4 121.5(6) . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C6 109.0(5) . . ?
C11 C10 C13 107.1(6) . . ?
C12 C10 C6 111.1(5) . . ?
C12 C10 C11 110.3(7) . . ?
C12 C10 C13 107.8(6) . . ?
C13 C10 C6 111.5(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 C15 109.1(6) . . ?
C8 C14 C17 110.4(7) . . ?
C8 C14 C15A 103.0(13) . . ?
C8 C14 C16A 103.1(10) . . ?
C16 C14 C8 117.0(8) . . ?
C16 C14 C15 107.7(7) . . ?
C16 C14 C17 110.1(9) . . ?
C17 C14 C15 101.3(8) . . ?
C15A C14 C16A 99.7(14) . . ?
C17A C14 C8 122.5(13) . . ?
C17A C14 C15A 116.9(17) . . ?
C17A C14 C16A 108.5(16) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 H18A 108.8 . . ?
N1 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 N1 113.8(5) . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C20 C19 C18 118.3(6) . . ?
C24 C19 C18 121.0(5) . . ?
C24 C19 C20 120.6(6) . . ?
O3 C20 C19 119.0(6) . . ?
O3 C20 C21 121.5(5) . . ?
C21 C20 C19 119.4(5) . . ?
C20 C21 C22 117.1(5) . . ?
C20 C21 C25 121.2(6) . . ?
C22 C21 C25 121.5(5) . . ?
C21 C22 H22 118.0 . . ?
C23 C22 C21 124.0(5) . . ?
C23 C22 H22 118.0 . . ?
C22 C23 C29 120.1(5) . . ?
C24 C23 C22 117.1(5) . . ?
C24 C23 C29 122.8(5) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.1(5) . . ?
C23 C24 H24 119.5 . . ?
C21 C25 C28 111.3(6) . . ?
C26 C25 C21 111.6(5) . . ?
C26 C25 C28 105.1(7) . . ?
C27 C25 C21 110.3(6) . . ?
C27 C25 C26 109.7(6) . . ?
C27 C25 C28 108.7(8) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 C31 109.3(6) . . ?
C30 C29 C23 112.0(5) . . ?
C30 C29 C31 106.7(7) . . ?
C32 C29 C23 110.9(6) . . ?
C32 C29 C30 109.5(6) . . ?
C32 C29 C31 108.3(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C14 C17A H17D 109.5 . . ?
C14 C17A H17E 109.5 . . ?
C14 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
O1' Al1' N1' 80.7(3) . . ?
O1' Al1' O4' 88.5(3) . . ?
O2' Al1' O1' 119.6(3) . . ?
O2' Al1' N1' 91.9(2) . . ?
O2' Al1' O3' 121.2(3) . . ?
O2' Al1' O4' 90.6(2) . . ?
O3' Al1' O1' 118.7(3) . . ?
O3' Al1' N1' 90.6(2) . . ?
O3' Al1' O4' 97.5(3) . . ?
O4' Al1' N1' 168.7(3) . . ?
C1' O1' Al1' 121.3(5) . . ?
C2' N1' Al1' 107.6(4) . . ?
C2' N1' C3' 110.0(5) . . ?
C2' N1' C18' 110.0(5) . . ?
C3' N1' Al1' 109.5(4) . . ?
C3' N1' C18' 107.7(5) . . ?
C18' N1' Al1' 112.1(4) . . ?
O1' C1' C2' 115.4(7) . . ?
O5' C1' O1' 124.9(9) . . ?
O5' C1' C2' 119.7(8) . . ?
C5' O2' Al1' 131.5(4) . . ?
N1' C2' C1' 106.1(6) . . ?
N1' C2' H2'A 110.5 . . ?
N1' C2' H2'B 110.5 . . ?
C1' C2' H2'A 110.5 . . ?
C1' C2' H2'B 110.5 . . ?
H2'A C2' H2'B 108.7 . . ?
C20' O3' Al1' 133.6(5) . . ?
N1' C3' H3'A 109.0 . . ?
N1' C3' H3'B 109.0 . . ?
H3'A C3' H3'B 107.8 . . ?
C4' C3' N1' 113.0(5) . . ?
C4' C3' H3'A 109.0 . . ?
C4' C3' H3'B 109.0 . . ?
Al1' O4' H4'A 110.0 . . ?
Al1' O4' H4'B 136.0 . . ?
H4'A O4' H4'B 109.0 . . ?
C5' C4' C3' 118.5(6) . . ?
C9' C4' C3' 120.5(6) . . ?
C9' C4' C5' 121.0(6) . . ?
O2' C5' C4' 118.9(6) . . ?
O2' C5' C6' 121.6(6) . . ?
C4' C5' C6' 119.5(5) . . ?
C5' C6' C10' 121.6(5) . . ?
C7' C6' C5' 117.2(5) . . ?
C7' C6' C10' 120.9(5) . . ?
C6' C7' H7' 117.9 . . ?
C8' C7' C6' 124.1(5) . . ?
C8' C7' H7' 117.9 . . ?
C7' C8' C9' 117.2(5) . . ?
C7' C8' C14' 123.3(5) . . ?
C9' C8' C14' 119.3(5) . . ?
C4' C9' H9' 119.6 . . ?
C8' C9' C4' 120.7(6) . . ?
C8' C9' H9' 119.6 . . ?
C6' C10' C13' 111.6(6) . . ?
C11' C10' C6' 112.2(5) . . ?
C11' C10' C12' 109.6(6) . . ?
C11' C10' C13' 105.9(7) . . ?
C12' C10' C6' 110.5(5) . . ?
C12' C10' C13' 106.9(6) . . ?
C10' C11' H11D 109.5 . . ?
C10' C11' H11E 109.5 . . ?
C10' C11' H11F 109.5 . . ?
H11D C11' H11E 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C10' C12' H12D 109.5 . . ?
C10' C12' H12E 109.5 . . ?
C10' C12' H12F 109.5 . . ?
H12D C12' H12E 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C10' C13' H13D 109.5 . . ?
C10' C13' H13E 109.5 . . ?
C10' C13' H13F 109.5 . . ?
H13D C13' H13E 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C15' C14' C8' 109.4(5) . . ?
C15' C14' C16' 107.9(8) . . ?
C15' C14' C17' 110.4(6) . . ?
C16' C14' C8' 111.0(6) . . ?
C17' C14' C8' 110.5(6) . . ?
C17' C14' C16' 107.7(9) . . ?
C14' C15' H15G 109.5 . . ?
C14' C15' H15H 109.5 . . ?
C14' C15' H15I 109.5 . . ?
H15G C15' H15H 109.5 . . ?
H15G C15' H15I 109.5 . . ?
H15H C15' H15I 109.5 . . ?
C14' C16' H16G 109.5 . . ?
C14' C16' H16H 109.5 . . ?
C14' C16' H16I 109.5 . . ?
H16G C16' H16H 109.5 . . ?
H16G C16' H16I 109.5 . . ?
H16H C16' H16I 109.5 . . ?
C14' C17' H17G 109.5 . . ?
C14' C17' H17H 109.5 . . ?
C14' C17' H17I 109.5 . . ?
H17G C17' H17H 109.5 . . ?
H17G C17' H17I 109.5 . . ?
H17H C17' H17I 109.5 . . ?
N1' C18' H18C 109.4 . . ?
N1' C18' H18D 109.4 . . ?
H18C C18' H18D 108.0 . . ?
C19' C18' N1' 111.2(5) . . ?
C19' C18' H18C 109.4 . . ?
C19' C18' H18D 109.4 . . ?
C20' C19' C18' 119.6(6) . . ?
C24' C19' C18' 120.1(6) . . ?
C24' C19' C20' 120.2(6) . . ?
O3' C20' C19' 119.4(6) . . ?
O3' C20' C21' 120.7(6) . . ?
C19' C20' C21' 119.9(6) . . ?
C20' C21' C25' 121.7(5) . . ?
C22' C21' C20' 117.2(6) . . ?
C22' C21' C25' 120.8(5) . . ?
C21' C22' H22' 118.0 . . ?
C21' C22' C23' 123.9(5) . . ?
C23' C22' H22' 118.0 . . ?
C22' C23' C24' 117.4(6) . . ?
C22' C23' C29' 123.5(5) . . ?
C24' C23' C29' 118.9(6) . . ?
C19' C24' C23' 121.0(6) . . ?
C19' C24' H24' 119.5 . . ?
C23' C24' H24' 119.5 . . ?
C26' C25' C21' 109.3(5) . . ?
C26' C25' C27' 109.3(6) . . ?
C27' C25' C21' 110.4(5) . . ?
C28' C25' C21' 112.4(5) . . ?
C28' C25' C26' 106.8(5) . . ?
C28' C25' C27' 108.7(6) . . ?
C25' C26' H26D 109.5 . . ?
C25' C26' H26E 109.5 . . ?
C25' C26' H26F 109.5 . . ?
H26D C26' H26E 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C25' C27' H27D 109.5 . . ?
C25' C27' H27E 109.5 . . ?
C25' C27' H27F 109.5 . . ?
H27D C27' H27E 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C25' C28' H28D 109.5 . . ?
C25' C28' H28E 109.5 . . ?
C25' C28' H28F 109.5 . . ?
H28D C28' H28E 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C23' C29' C30' 109.6(5) . . ?
C23' C29' C31' 110.4(5) . . ?
C23' C29' C32' 113.4(5) . . ?
C31' C29' C30' 106.1(6) . . ?
C32' C29' C30' 107.5(5) . . ?
C32' C29' C31' 109.6(6) . . ?
C29' C30' H30D 109.5 . . ?
C29' C30' H30E 109.5 . . ?
C29' C30' H30F 109.5 . . ?
H30D C30' H30E 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C29' C31' H31D 109.5 . . ?
C29' C31' H31E 109.5 . . ?
C29' C31' H31F 109.5 . . ?
H31D C31' H31E 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C29' C32' H32D 109.5 . . ?
C29' C32' H32E 109.5 . . ?
C29' C32' H32F 109.5 . . ?
H32D C32' H32E 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4 H4A O5' 0.95 1.68 2.623(9) 174.4 1_556 yes
O4' H4'A O5 0.88 1.79 2.657(8) 169.2 . yes

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 O1 C1 C2 -3.7(9) . . . . ?
Al1 O1 C1 O5 178.3(6) . . . . ?
Al1 N1 C2 C1 -29.6(6) . . . . ?
Al1 N1 C3 C4 -59.8(5) . . . . ?
Al1 N1 C18 C19 -62.9(5) . . . . ?
Al1 O2 C5 C4 -33.3(9) . . . . ?
Al1 O2 C5 C6 145.1(5) . . . . ?
Al1 O3 C20 C19 -40.2(9) . . . . ?
Al1 O3 C20 C21 144.0(5) . . . . ?
O1 Al1 O2 C5 -62.0(6) . . . . ?
O1 Al1 O3 C20 106.5(6) . . . . ?
O1 C1 C2 N1 24.1(9) . . . . ?
N1 Al1 O1 C1 -11.5(6) . . . . ?
N1 Al1 O2 C5 19.5(6) . . . . ?
N1 Al1 O3 C20 24.2(6) . . . . ?
N1 C3 C4 C5 52.9(7) . . . . ?
N1 C3 C4 C9 -130.3(6) . . . . ?
N1 C18 C19 C20 56.2(7) . . . . ?
N1 C18 C19 C24 -121.0(6) . . . . ?
O2 Al1 O1 C1 75.1(6) . . . . ?
O2 Al1 O3 C20 -68.6(6) . . . . ?
O2 C5 C6 C7 -177.3(6) . . . . ?
O2 C5 C6 C10 7.3(9) . . . . ?
C2 N1 C3 C4 59.8(6) . . . . ?
C2 N1 C18 C19 -177.7(5) . . . . ?
O3 Al1 O1 C1 -100.1(6) . . . . ?
O3 Al1 O2 C5 113.1(6) . . . . ?
O3 C20 C21 C22 -178.4(5) . . . . ?
O3 C20 C21 C25 6.9(9) . . . . ?
C3 N1 C2 C1 -152.7(5) . . . . ?
C3 N1 C18 C19 59.1(6) . . . . ?
C3 C4 C5 O2 -6.1(9) . . . . ?
C3 C4 C5 C6 175.5(6) . . . . ?
C3 C4 C9 C8 -178.4(6) . . . . ?
O4 Al1 O1 C1 171.1(6) . . . . ?
O4 Al1 O2 C5 -152.8(6) . . . . ?
O4 Al1 O3 C20 -166.2(6) . . . . ?
C4 C5 C6 C7 1.1(9) . . . . ?
C4 C5 C6 C10 -174.3(6) . . . . ?
O5 C1 C2 N1 -157.8(7) . . . . ?
C5 C4 C9 C8 -1.5(9) . . . . ?
C5 C6 C7 C8 2.1(10) . . . . ?
C5 C6 C10 C11 54.7(8) . . . . ?
C5 C6 C10 C12 -67.0(8) . . . . ?
C5 C6 C10 C13 172.7(6) . . . . ?
C6 C7 C8 C9 -4.9(10) . . . . ?
C6 C7 C8 C14 177.5(6) . . . . ?
C7 C6 C10 C11 -120.5(7) . . . . ?
C7 C6 C10 C12 117.9(7) . . . . ?
C7 C6 C10 C13 -2.4(9) . . . . ?
C7 C8 C9 C4 4.5(9) . . . . ?
C7 C8 C14 C15 127.4(7) . . . . ?
C7 C8 C14 C16 4.9(11) . . . . ?
C7 C8 C14 C17 -122.1(8) . . . . ?
C7 C8 C14 C15A 41.3(15) . . . . ?
C7 C8 C14 C16A -62.1(11) . . . . ?
C7 C8 C14 C17A 175.6(19) . . . . ?
C9 C4 C5 O2 177.1(6) . . . . ?
C9 C4 C5 C6 -1.3(9) . . . . ?
C9 C8 C14 C15 -50.2(9) . . . . ?
C9 C8 C14 C16 -172.7(9) . . . . ?
C9 C8 C14 C17 60.3(9) . . . . ?
C9 C8 C14 C15A -136.3(14) . . . . ?
C9 C8 C14 C16A 120.4(11) . . . . ?
C9 C8 C14 C17A -2(2) . . . . ?
C10 C6 C7 C8 177.4(6) . . . . ?
C14 C8 C9 C4 -177.8(6) . . . . ?
C18 N1 C2 C1 86.6(6) . . . . ?
C18 N1 C3 C4 -179.4(5) . . . . ?
C18 C19 C20 O3 -2.3(8) . . . . ?
C18 C19 C20 C21 173.6(5) . . . . ?
C18 C19 C24 C23 -178.1(6) . . . . ?
C19 C20 C21 C22 5.9(8) . . . . ?
C19 C20 C21 C25 -168.8(5) . . . . ?
C20 C19 C24 C23 4.7(10) . . . . ?
C20 C21 C22 C23 1.7(8) . . . . ?
C20 C21 C25 C26 -65.2(8) . . . . ?
C20 C21 C25 C27 57.0(8) . . . . ?
C20 C21 C25 C28 177.8(7) . . . . ?
C21 C22 C23 C24 -6.1(9) . . . . ?
C21 C22 C23 C29 177.0(6) . . . . ?
C22 C21 C25 C26 120.3(7) . . . . ?
C22 C21 C25 C27 -117.5(7) . . . . ?
C22 C21 C25 C28 3.3(9) . . . . ?
C22 C23 C24 C19 2.8(9) . . . . ?
C22 C23 C29 C30 -176.5(6) . . . . ?
C22 C23 C29 C31 -58.5(8) . . . . ?
C22 C23 C29 C32 60.9(8) . . . . ?
C24 C19 C20 O3 175.0(6) . . . . ?
C24 C19 C20 C21 -9.2(9) . . . . ?
C24 C23 C29 C30 6.8(10) . . . . ?
C24 C23 C29 C31 124.8(7) . . . . ?
C24 C23 C29 C32 -115.8(7) . . . . ?
C25 C21 C22 C23 176.4(5) . . . . ?
C29 C23 C24 C19 179.6(6) . . . . ?
Al1' O1' C1' C2' 6.0(11) . . . . ?
Al1' O1' C1' O5' -177.1(8) . . . . ?
Al1' N1' C2' C1' 30.4(7) . . . . ?
Al1' N1' C3' C4' 61.7(6) . . . . ?
Al1' N1' C18' C19' 60.3(6) . . . . ?
Al1' O2' C5' C4' 41.1(10) . . . . ?
Al1' O2' C5' C6' -140.5(6) . . . . ?
Al1' O3' C20' C19' 36.4(9) . . . . ?
Al1' O3' C20' C21' -141.8(6) . . . . ?
O1' Al1' O2' C5' -106.6(7) . . . . ?
O1' Al1' O3' C20' 57.4(7) . . . . ?
O1' C1' C2' N1' -25.7(10) . . . . ?
N1' Al1' O1' C1' 10.1(7) . . . . ?
N1' Al1' O2' C5' -26.1(7) . . . . ?
N1' Al1' O3' C20' -22.4(6) . . . . ?
N1' C3' C4' C5' -56.2(8) . . . . ?
N1' C3' C4' C9' 123.7(6) . . . . ?
N1' C18' C19' C20' -54.0(8) . . . . ?
N1' C18' C19' C24' 128.4(6) . . . . ?
O2' Al1' O1' C1' 96.9(7) . . . . ?
O2' Al1' O3' C20' -114.9(6) . . . . ?
O2' C5' C6' C7' 177.9(6) . . . . ?
O2' C5' C6' C10' -8.7(9) . . . . ?
C2' N1' C3' C4' 179.8(6) . . . . ?
C2' N1' C18' C19' -59.4(7) . . . . ?
O3' Al1' O1' C1' -75.5(7) . . . . ?
O3' Al1' O2' C5' 65.7(7) . . . . ?
O3' C20' C21' C22' 176.6(6) . . . . ?
O3' C20' C21' C25' -9.3(10) . . . . ?
C3' N1' C2' C1' -88.8(7) . . . . ?
C3' N1' C18' C19' -179.3(5) . . . . ?
C3' C4' C5' O2' 3.4(9) . . . . ?
C3' C4' C5' C6' -175.0(6) . . . . ?
C3' C4' C9' C8' 179.0(6) . . . . ?
O4' Al1' O1' C1' -173.2(7) . . . . ?
O4' Al1' O2' C5' 164.9(7) . . . . ?
O4' Al1' O3' C20' 149.8(6) . . . . ?
C4' C5' C6' C7' -3.7(9) . . . . ?
C4' C5' C6' C10' 169.7(5) . . . . ?
O5' C1' C2' N1' 157.2(8) . . . . ?
C5' C4' C9' C8' -1.1(10) . . . . ?
C5' C6' C7' C8' -1.6(8) . . . . ?
C5' C6' C10' C11' 69.1(9) . . . . ?
C5' C6' C10' C12' -53.5(8) . . . . ?
C5' C6' C10' C13' -172.3(7) . . . . ?
C6' C7' C8' C9' 5.5(9) . . . . ?
C6' C7' C8' C14' -178.9(5) . . . . ?
C7' C6' C10' C11' -117.7(7) . . . . ?
C7' C6' C10' C12' 119.6(6) . . . . ?
C7' C6' C10' C13' 0.9(9) . . . . ?
C7' C8' C9' C4' -4.0(9) . . . . ?
C7' C8' C14' C15' 112.7(7) . . . . ?
C7' C8' C14' C16' -6.2(11) . . . . ?
C7' C8' C14' C17' -125.6(8) . . . . ?
C9' C4' C5' O2' -176.5(6) . . . . ?
C9' C4' C5' C6' 5.0(9) . . . . ?
C9' C8' C14' C15' -71.8(8) . . . . ?
C9' C8' C14' C16' 169.3(9) . . . . ?
C9' C8' C14' C17' 49.9(9) . . . . ?
C10' C6' C7' C8' -175.1(5) . . . . ?
C14' C8' C9' C4' -179.8(6) . . . . ?
C18' N1' C2' C1' 152.8(6) . . . . ?
C18' N1' C3' C4' -60.4(7) . . . . ?
C18' C19' C20' O3' 5.8(9) . . . . ?
C18' C19' C20' C21' -175.9(6) . . . . ?
C18' C19' C24' C23' 179.9(6) . . . . ?
C19' C20' C21' C22' -1.6(9) . . . . ?
C19' C20' C21' C25' 172.5(6) . . . . ?
C20' C19' C24' C23' 2.3(10) . . . . ?
C20' C21' C22' C23' -2.6(10) . . . . ?
C20' C21' C25' C26' -53.1(8) . . . . ?
C20' C21' C25' C27' 67.1(8) . . . . ?
C20' C21' C25' C28' -171.4(6) . . . . ?
C21' C22' C23' C24' 6.4(10) . . . . ?
C21' C22' C23' C29' -177.9(6) . . . . ?
C22' C21' C25' C26' 120.8(7) . . . . ?
C22' C21' C25' C27' -119.0(7) . . . . ?
C22' C21' C25' C28' 2.5(9) . . . . ?
C22' C23' C24' C19' -6.1(10) . . . . ?
C22' C23' C29' C30' 121.6(7) . . . . ?
C22' C23' C29' C31' -121.8(7) . . . . ?
C22' C23' C29' C32' 1.5(10) . . . . ?
C24' C19' C20' O3' -176.5(6) . . . . ?
C24' C19' C20' C21' 1.7(10) . . . . ?
C24' C23' C29' C30' -62.7(8) . . . . ?
C24' C23' C29' C31' 53.8(8) . . . . ?
C24' C23' C29' C32' 177.1(6) . . . . ?
C25' C21' C22' C23' -176.7(6) . . . . ?
C29' C23' C24' C19' 177.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2352911'
loop_
_audit_author_name
_audit_author_address
'Stephen Mansell'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_audit_creation_date             2024-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H104 Al2 N2 O10, 2(C7 H8), 2(C2 H3 N)'
_chemical_formula_sum            'C86 H126 Al2 N4 O10'
_chemical_formula_weight         1429.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.866(5)
_cell_length_b                   31.717(15)
_cell_length_c                   13.243(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.155(18)
_cell_angle_gamma                90
_cell_volume                     4284(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9255
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.11
_cell_measurement_theta_min      4.52
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.755
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1382 before and 0.0923 after correction. The Ratio of minimum to maximum transmission is 0.7120. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            65171
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.587
_diffrn_reflns_theta_min         4.519
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7292
_reflns_number_total             8384
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0055(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8384
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0695
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1264P)²+3.6384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2102
_refine_ls_wR_factor_ref         0.2162
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-H5
 0.87 with sigma of 0.01
 C33A-C34A
 1.5 with sigma of 0.01
 Al1-H5
 2.241886 with sigma of 0.02
 C31-C32A \\sim C31-C32B
 with sigma of 0.02
 C32A-O3A \\sim C32B-O3B
 with sigma of 0.02
 C32A-O4A \\sim C32B-O4B
 with sigma of 0.02
 C33A-C34A \\sim C33B-C34B
 with sigma of 0.02
3. Rigid bond restraints
 O3A, O4A, C31, C32A, C33A, C34A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3B, O4B, C31, C32B, C33B, C34B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O3A \\sim O4A \\sim C31 \\sim C32A \\sim C33A \\sim C34A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
O3B \\sim O4B \\sim C31 \\sim C32B \\sim C33B \\sim C34B: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
5. Others
 Sof(O3B)=Sof(O4B)=Sof(H31A)=Sof(H31B)=Sof(C32B)=Sof(C33B)=Sof(H33C)=Sof(H33D)=
 Sof(C34B)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(1)
 Sof(O3A)=Sof(O4A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(C33A)=Sof(H33A)=Sof(H33B)=
 Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C16(H16A,H16B), C31(H31C,H31D), C31(H31A,H31B), C33A(H33A,H33B),
 C33B(H33C,H33D)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5A), C7(H7), C20(H20), C22(H22), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42)
6.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C34A(H34A,H34B,H34C), C34B(H34D,H34E,H34F), C43(H43A,H43B,
 H43C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.45062(6) 0.53914(2) 0.52274(5) 0.0229(2) Uani 1 1 d D . . . .
O1 O 0.44007(16) 0.53812(5) 0.65109(12) 0.0268(4) Uani 1 1 d . . . . .
O2 O 0.31400(15) 0.55649(4) 0.41435(12) 0.0264(3) Uani 1 1 d . . . . .
O3A O 0.619(2) 0.6862(6) 0.5294(13) 0.036(3) Uani 0.657(8) 1 d D U P A 1
O3B O 0.646(4) 0.6820(12) 0.539(3) 0.036(5) Uani 0.343(8) 1 d D U P A -1
O4A O 0.5973(4) 0.67038(9) 0.3596(2) 0.0381(11) Uani 0.657(8) 1 d D U P A 1
O4B O 0.6890(8) 0.66133(17) 0.3919(5) 0.0371(19) Uani 0.343(8) 1 d D U P A -1
O5 O 0.59434(15) 0.51799(4) 0.50436(12) 0.0244(3) Uani 1 1 d D . . . .
H5 H 0.6603(16) 0.5336(7) 0.512(2) 0.037 Uiso 1 1 d DR . . . .
N1 N 0.52443(19) 0.60081(5) 0.54844(15) 0.0259(4) Uani 1 1 d . . . . .
C1 C 0.6232(2) 0.60271(7) 0.66058(18) 0.0288(5) Uani 1 1 d . . . . .
H1A H 0.666398 0.630650 0.671445 0.035 Uiso 1 1 calc R . . . .
H1B H 0.691426 0.581126 0.667535 0.035 Uiso 1 1 calc R . . . .
C2 C 0.5660(2) 0.59572(7) 0.74794(18) 0.0272(5) Uani 1 1 d . . . . .
C3 C 0.4769(2) 0.56278(7) 0.73908(17) 0.0251(4) Uani 1 1 d . . . . .
C4 C 0.4244(2) 0.55579(7) 0.82122(17) 0.0261(5) Uani 1 1 d . . . . .
C5 C 0.4682(2) 0.58186(7) 0.91204(18) 0.0290(5) Uani 1 1 d . . . . .
H5A H 0.434979 0.577042 0.968668 0.035 Uiso 1 1 calc R . . . .
C6 C 0.5581(2) 0.61457(7) 0.92374(18) 0.0305(5) Uani 1 1 d . . . . .
C7 C 0.6051(2) 0.62105(7) 0.83954(18) 0.0290(5) Uani 1 1 d . . . . .
H7 H 0.665365 0.643335 0.844649 0.035 Uiso 1 1 calc R . . . .
C8 C 0.3196(2) 0.52173(8) 0.80900(18) 0.0297(5) Uani 1 1 d . . . . .
C9 C 0.1971(2) 0.53278(8) 0.7119(2) 0.0338(5) Uani 1 1 d . . . . .
H9A H 0.163515 0.560352 0.723589 0.051 Uiso 1 1 calc GR . . . .
H9B H 0.129518 0.511280 0.703743 0.051 Uiso 1 1 calc GR . . . .
H9C H 0.220135 0.533733 0.646659 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.3708(2) 0.47811(7) 0.7926(2) 0.0332(5) Uani 1 1 d . . . . .
H10A H 0.395976 0.478562 0.728296 0.050 Uiso 1 1 calc GR . . . .
H10B H 0.301778 0.457035 0.783400 0.050 Uiso 1 1 calc GR . . . .
H10C H 0.447205 0.470857 0.855499 0.050 Uiso 1 1 calc GR . . . .
C11 C 0.2794(3) 0.51886(9) 0.9088(2) 0.0387(6) Uani 1 1 d . . . . .
H11A H 0.356291 0.511876 0.971674 0.058 Uiso 1 1 calc GR . . . .
H11B H 0.212754 0.496866 0.898113 0.058 Uiso 1 1 calc GR . . . .
H11C H 0.243449 0.546008 0.920637 0.058 Uiso 1 1 calc GR . . . .
C12 C 0.6069(3) 0.64184(8) 1.0258(2) 0.0383(6) Uani 1 1 d . . . . .
C13 C 0.6011(5) 0.68859(9) 0.9963(3) 0.0676(11) Uani 1 1 d . . . . .
H13A H 0.655638 0.693728 0.952096 0.101 Uiso 1 1 calc GR . . . .
H13B H 0.633577 0.705515 1.062124 0.101 Uiso 1 1 calc GR . . . .
H13C H 0.510191 0.696497 0.955794 0.101 Uiso 1 1 calc GR . . . .
C14 C 0.7497(3) 0.62983(10) 1.0896(2) 0.0488(7) Uani 1 1 d . . . . .
H14A H 0.754883 0.599580 1.105519 0.073 Uiso 1 1 calc GR . . . .
H14B H 0.780213 0.645805 1.157021 0.073 Uiso 1 1 calc GR . . . .
H14C H 0.804988 0.636464 1.046812 0.073 Uiso 1 1 calc GR . . . .
C15 C 0.5254(3) 0.63519(9) 1.0988(2) 0.0455(7) Uani 1 1 d . . . . .
H15A H 0.433382 0.641923 1.058871 0.068 Uiso 1 1 calc GR . . . .
H15B H 0.558240 0.653669 1.161719 0.068 Uiso 1 1 calc GR . . . .
H15C H 0.532474 0.605727 1.122418 0.068 Uiso 1 1 calc GR . . . .
C16 C 0.4074(2) 0.62814(7) 0.53732(19) 0.0294(5) Uani 1 1 d . . . . .
H16A H 0.437345 0.656731 0.564932 0.035 Uiso 1 1 calc R . . . .
H16B H 0.358014 0.616204 0.581015 0.035 Uiso 1 1 calc R . . . .
C17 C 0.3187(2) 0.63106(7) 0.42154(19) 0.0298(5) Uani 1 1 d . . . . .
C18 C 0.2771(2) 0.59353(7) 0.36371(18) 0.0263(5) Uani 1 1 d . . . . .
C19 C 0.1972(2) 0.59506(7) 0.25398(19) 0.0279(5) Uani 1 1 d . . . . .
C20 C 0.1619(3) 0.63472(7) 0.2080(2) 0.0330(5) Uani 1 1 d . . . . .
H20 H 0.106768 0.636161 0.134710 0.040 Uiso 1 1 calc R . . . .
C21 C 0.2034(3) 0.67265(7) 0.2638(2) 0.0367(6) Uani 1 1 d . . . . .
C22 C 0.2826(3) 0.66992(7) 0.3710(2) 0.0350(5) Uani 1 1 d . . . . .
H22 H 0.312791 0.695067 0.410774 0.042 Uiso 1 1 calc R . . . .
C23 C 0.1555(2) 0.55455(7) 0.18748(19) 0.0292(5) Uani 1 1 d . . . . .
C24 C 0.0741(3) 0.52665(8) 0.2351(2) 0.0355(5) Uani 1 1 d . . . . .
H24A H 0.126217 0.519474 0.309564 0.053 Uiso 1 1 calc GR . . . .
H24B H 0.049074 0.500748 0.192564 0.053 Uiso 1 1 calc GR . . . .
H24C H -0.004977 0.541874 0.233569 0.053 Uiso 1 1 calc GR . . . .
C25 C 0.2779(2) 0.53035(8) 0.1864(2) 0.0338(5) Uani 1 1 d . . . . .
H25A H 0.329233 0.548252 0.155363 0.051 Uiso 1 1 calc GR . . . .
H25B H 0.250874 0.504732 0.143018 0.051 Uiso 1 1 calc GR . . . .
H25C H 0.331509 0.522671 0.260153 0.051 Uiso 1 1 calc GR . . . .
C26 C 0.0715(3) 0.56372(8) 0.0702(2) 0.0361(5) Uani 1 1 d . . . . .
H26A H -0.008227 0.578735 0.067992 0.054 Uiso 1 1 calc GR . . . .
H26B H 0.047501 0.537101 0.030664 0.054 Uiso 1 1 calc GR . . . .
H26C H 0.121486 0.581173 0.036936 0.054 Uiso 1 1 calc GR . . . .
C27 C 0.1678(3) 0.71471(8) 0.2026(2) 0.0486(7) Uani 1 1 d . . . . .
C28 C 0.2338(4) 0.71531(10) 0.1136(3) 0.0561(8) Uani 1 1 d . . . B 1
H28A H 0.328625 0.711260 0.147415 0.084 Uiso 1 1 calc GR . . B 1
H28B H 0.216697 0.742489 0.076069 0.084 Uiso 1 1 calc GR . . B 1
H28C H 0.197155 0.692558 0.061846 0.084 Uiso 1 1 calc GR . . B 1
C29 C 0.0240(4) 0.71866(12) 0.1475(4) 0.0790(13) Uani 1 1 d . . . C 1
H29A H -0.009328 0.693466 0.103788 0.119 Uiso 1 1 calc GR . . C 1
H29B H 0.005133 0.743627 0.101075 0.119 Uiso 1 1 calc GR . . C 1
H29C H -0.018819 0.721495 0.201323 0.119 Uiso 1 1 calc GR . . C 1
C30 C 0.2260(4) 0.75223(9) 0.2725(3) 0.0583(9) Uani 1 1 d . . . D 1
H30A H 0.195813 0.752677 0.334173 0.087 Uiso 1 1 calc GR . . D 1
H30B H 0.198235 0.778172 0.230590 0.087 Uiso 1 1 calc GR . . D 1
H30C H 0.321878 0.750247 0.298111 0.087 Uiso 1 1 calc GR . . D 1
C31 C 0.5869(2) 0.61261(7) 0.46878(19) 0.0303(5) Uani 1 1 d D U . . .
H31C H 0.533519 0.601224 0.397515 0.036 Uiso 0.657(8) 1 calc R . P A 1
H31D H 0.674632 0.599363 0.489841 0.036 Uiso 0.657(8) 1 calc R . P A 1
H31A H 0.520329 0.609045 0.396223 0.036 Uiso 0.343(8) 1 calc R . P A -1
H31B H 0.657345 0.591896 0.475197 0.036 Uiso 0.343(8) 1 calc R . P A -1
C32A C 0.6017(7) 0.6604(2) 0.4591(5) 0.0296(14) Uani 0.657(8) 1 d D U P A 1
C32B C 0.6454(12) 0.6561(4) 0.4736(11) 0.031(3) Uani 0.343(8) 1 d D U P A -1
C33A C 0.6174(5) 0.71444(18) 0.3389(5) 0.0446(13) Uani 0.657(8) 1 d D U P A 1
H33A H 0.579972 0.732586 0.381806 0.054 Uiso 0.657(8) 1 calc R . P A 1
H33B H 0.570896 0.720753 0.261857 0.054 Uiso 0.657(8) 1 calc R . P A 1
C33B C 0.7385(9) 0.7030(3) 0.3817(7) 0.045(2) Uani 0.343(8) 1 d D U P A -1
H33C H 0.798344 0.701087 0.340019 0.054 Uiso 0.343(8) 1 calc R . P A -1
H33D H 0.789239 0.714001 0.454143 0.054 Uiso 0.343(8) 1 calc R . P A -1
C34A C 0.7589(5) 0.7242(2) 0.3667(5) 0.0579(15) Uani 0.657(8) 1 d D U P A 1
H34A H 0.795721 0.706656 0.323194 0.087 Uiso 0.657(8) 1 calc GR . P A 1
H34B H 0.804908 0.718316 0.443152 0.087 Uiso 0.657(8) 1 calc GR . P A 1
H34C H 0.769448 0.754015 0.352213 0.087 Uiso 0.657(8) 1 calc GR . P A 1
C34B C 0.6311(13) 0.7326(4) 0.3277(10) 0.059(3) Uani 0.343(8) 1 d D U P A -1
H34D H 0.591676 0.724885 0.251588 0.089 Uiso 0.343(8) 1 calc GR . P A -1
H34E H 0.665872 0.761326 0.333556 0.089 Uiso 0.343(8) 1 calc GR . P A -1
H34F H 0.564331 0.731129 0.361908 0.089 Uiso 0.343(8) 1 calc GR . P A -1
C37 C 0.0538(3) 0.66028(10) 0.7612(3) 0.0517(7) Uani 1 1 d . . . . .
C38 C -0.0030(3) 0.68512(11) 0.6702(3) 0.0555(8) Uani 1 1 d . . . . .
H38 H -0.093765 0.691667 0.648165 0.067 Uiso 1 1 calc R . . . .
C39 C 0.0708(3) 0.70043(10) 0.6112(3) 0.0532(7) Uani 1 1 d . . . . .
H39 H 0.030730 0.717319 0.549315 0.064 Uiso 1 1 calc R . . . .
C40 C 0.2029(3) 0.69104(10) 0.6427(3) 0.0515(7) Uani 1 1 d . . . . .
H40 H 0.254255 0.701561 0.602866 0.062 Uiso 1 1 calc R . . . .
C41 C 0.2600(3) 0.66610(10) 0.7330(3) 0.0508(7) Uani 1 1 d . . . . .
H41 H 0.350681 0.659405 0.754808 0.061 Uiso 1 1 calc R . . . .
C42 C 0.1862(3) 0.65107(9) 0.7909(3) 0.0498(7) Uani 1 1 d . . . . .
H42 H 0.226541 0.634039 0.852454 0.060 Uiso 1 1 calc R . . . .
C43 C -0.0275(4) 0.64372(16) 0.8255(4) 0.0804(13) Uani 1 1 d . . . . .
H43A H -0.105729 0.661300 0.811657 0.121 Uiso 1 1 calc GR . . . .
H43B H 0.024727 0.644554 0.902370 0.121 Uiso 1 1 calc GR . . . .
H43C H -0.053894 0.614591 0.804075 0.121 Uiso 1 1 calc GR . . . .
N2 N 0.8518(2) 0.54984(8) 0.5162(2) 0.0484(6) Uani 1 1 d . . . . .
C35 C 0.9327(3) 0.56687(9) 0.4959(2) 0.0397(6) Uani 1 1 d . . . . .
C36 C 1.0352(3) 0.58926(10) 0.4699(3) 0.0471(7) Uani 1 1 d . . . . .
H36A H 0.996452 0.603983 0.401160 0.071 Uiso 1 1 calc GR . . . .
H36B H 1.100831 0.569061 0.464494 0.071 Uiso 1 1 calc GR . . . .
H36C H 1.077052 0.609797 0.526686 0.071 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 Al1 2.8502(16) 3_666 ?
Al1 O1 1.7429(18) . ?
Al1 O2 1.7602(18) . ?
Al1 O5 1.8789(18) 3_666 ?
Al1 O5 1.7915(17) . ?
Al1 N1 2.097(2) . ?
O1 C3 1.345(3) . ?
O2 C18 1.344(3) . ?
O3A C32A 1.204(8) . ?
O3A C32B 1.30(2) . ?
O3B C32A 1.21(3) . ?
O3B C32B 1.194(14) . ?
O4A O4B 0.982(7) . ?
O4A C32A 1.340(7) . ?
O4A C32B 1.488(13) . ?
O4A C33A 1.455(6) . ?
O4A C33B 1.789(11) . ?
O4B C32A 1.507(9) . ?
O4B C32B 1.332(12) . ?
O4B C33A 1.887(10) . ?
O4B C33B 1.452(11) . ?
O5 H5 0.848(10) . ?
N1 C1 1.504(3) . ?
N1 C16 1.504(3) . ?
N1 C31 1.486(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.506(3) . ?
C2 C3 1.402(3) . ?
C2 C7 1.394(3) . ?
C3 C4 1.409(3) . ?
C4 C5 1.401(3) . ?
C4 C8 1.537(3) . ?
C5 H5A 0.9500 . ?
C5 C6 1.397(3) . ?
C6 C7 1.392(3) . ?
C6 C12 1.537(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.539(3) . ?
C8 C10 1.534(3) . ?
C8 C11 1.531(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
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 C13 1.529(4) . ?
C12 C14 1.537(4) . ?
C12 C15 1.534(4) . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.507(3) . ?
C17 C18 1.403(3) . ?
C17 C22 1.393(3) . ?
C18 C19 1.414(3) . ?
C19 C20 1.392(3) . ?
C19 C23 1.535(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.403(4) . ?
C21 C22 1.386(4) . ?
C21 C27 1.540(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.532(3) . ?
C23 C25 1.540(3) . ?
C23 C26 1.534(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.577(5) . ?
C27 C29 1.485(5) . ?
C27 C30 1.506(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32A 1.536(7) . ?
C31 C32B 1.512(12) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C33B 1.292(11) . ?
C33A C34A 1.484(6) . ?
C33A C34B 0.624(12) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C34A 0.754(8) . ?
C33B C34B 1.475(13) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C34A C34B 1.331(14) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C37 C38 1.394(4) . ?
C37 C42 1.385(4) . ?
C37 C43 1.516(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.372(5) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N2 C35 1.140(4) . ?
C35 C36 1.458(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 Al1 110.24(6) . 3_666 ?
O1 Al1 O2 118.73(9) . . ?
O1 Al1 O5 118.61(8) . . ?
O1 Al1 O5 93.91(7) . 3_666 ?
O1 Al1 N1 90.52(7) . . ?
O2 Al1 Al1 111.91(6) . 3_666 ?
O2 Al1 O5 93.15(7) . 3_666 ?
O2 Al1 O5 122.41(8) . . ?
O2 Al1 N1 90.50(8) . . ?
O5 Al1 Al1 40.17(5) . 3_666 ?
O5 Al1 Al1 37.96(5) 3_666 3_666 ?
O5 Al1 O5 78.13(8) . 3_666 ?
O5 Al1 N1 93.94(8) . . ?
O5 Al1 N1 172.04(8) 3_666 . ?
N1 Al1 Al1 134.12(7) . 3_666 ?
C3 O1 Al1 137.26(14) . . ?
C18 O2 Al1 134.67(14) . . ?
C32A O3A C32B 21.1(6) . . ?
C32B O3B C32A 22.4(7) . . ?
O4B O4A C32A 79.3(4) . . ?
O4B O4A C32B 61.3(5) . . ?
O4B O4A C33A 99.6(5) . . ?
O4B O4A C33B 54.1(4) . . ?
C32A O4A C32B 18.0(5) . . ?
C32A O4A C33A 117.1(4) . . ?
C32A O4A C33B 103.7(4) . . ?
C32B O4A C33B 91.6(5) . . ?
C33A O4A C32B 117.4(6) . . ?
C33A O4A C33B 45.5(4) . . ?
O4A O4B C32A 60.9(4) . . ?
O4A O4B C32B 78.4(7) . . ?
O4A O4B C33A 49.5(4) . . ?
O4A O4B C33B 92.6(6) . . ?
C32A O4B C33A 88.5(4) . . ?
C32B O4B C32A 17.6(6) . . ?
C32B O4B C33A 101.4(7) . . ?
C32B O4B C33B 115.8(7) . . ?
C33B O4B C32A 113.6(6) . . ?
C33B O4B C33A 43.1(5) . . ?
Al1 O5 Al1 101.87(8) . 3_666 ?
Al1 O5 H5 120.4(15) . . ?
Al1 O5 H5 137.6(16) 3_666 . ?
C1 N1 Al1 107.49(13) . . ?
C16 N1 Al1 104.99(14) . . ?
C16 N1 C1 111.40(17) . . ?
C31 N1 Al1 111.26(13) . . ?
C31 N1 C1 110.25(18) . . ?
C31 N1 C16 111.29(17) . . ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
N1 C1 C2 114.20(19) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
C3 C2 C1 120.09(19) . . ?
C7 C2 C1 120.1(2) . . ?
C7 C2 C3 119.8(2) . . ?
O1 C3 C2 119.77(19) . . ?
O1 C3 C4 119.9(2) . . ?
C2 C3 C4 120.3(2) . . ?
C3 C4 C8 120.76(19) . . ?
C5 C4 C3 117.5(2) . . ?
C5 C4 C8 121.7(2) . . ?
C4 C5 H5A 118.3 . . ?
C6 C5 C4 123.5(2) . . ?
C6 C5 H5A 118.3 . . ?
C5 C6 C12 122.1(2) . . ?
C7 C6 C5 117.2(2) . . ?
C7 C6 C12 120.7(2) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 C2 121.7(2) . . ?
C6 C7 H7 119.1 . . ?
C4 C8 C9 108.91(19) . . ?
C10 C8 C4 110.92(19) . . ?
C10 C8 C9 109.8(2) . . ?
C11 C8 C4 111.84(19) . . ?
C11 C8 C9 108.2(2) . . ?
C11 C8 C10 107.1(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C6 110.5(2) . . ?
C13 C12 C14 109.0(3) . . ?
C13 C12 C15 108.2(3) . . ?
C14 C12 C6 108.7(2) . . ?
C15 C12 C6 112.2(2) . . ?
C15 C12 C14 108.2(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 109.4 . . ?
N1 C16 H16B 109.4 . . ?
N1 C16 C17 110.97(18) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C18 C17 C16 118.4(2) . . ?
C22 C17 C16 121.3(2) . . ?
C22 C17 C18 120.2(2) . . ?
O2 C18 C17 119.0(2) . . ?
O2 C18 C19 121.00(19) . . ?
C17 C18 C19 120.0(2) . . ?
C18 C19 C23 121.08(19) . . ?
C20 C19 C18 117.4(2) . . ?
C20 C19 C23 121.5(2) . . ?
C19 C20 H20 118.2 . . ?
C19 C20 C21 123.7(2) . . ?
C21 C20 H20 118.2 . . ?
C20 C21 C27 119.3(2) . . ?
C22 C21 C20 117.4(2) . . ?
C22 C21 C27 123.2(2) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 C17 121.4(2) . . ?
C21 C22 H22 119.3 . . ?
C19 C23 C25 109.71(19) . . ?
C24 C23 C19 110.22(19) . . ?
C24 C23 C25 109.8(2) . . ?
C24 C23 C26 107.4(2) . . ?
C26 C23 C19 112.17(19) . . ?
C26 C23 C25 107.4(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 C28 107.9(2) . . ?
C29 C27 C21 111.2(3) . . ?
C29 C27 C28 107.7(3) . . ?
C29 C27 C30 112.5(3) . . ?
C30 C27 C21 112.6(2) . . ?
C30 C27 C28 104.3(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31C 108.9 . . ?
N1 C31 H31D 108.9 . . ?
N1 C31 H31A 107.5 . . ?
N1 C31 H31B 107.5 . . ?
N1 C31 C32A 113.3(3) . . ?
N1 C31 C32B 119.2(5) . . ?
H31C C31 H31D 107.7 . . ?
H31C C31 H31A 16.5 . . ?
H31C C31 H31B 91.2 . . ?
H31D C31 H31A 122.4 . . ?
H31D C31 H31B 18.7 . . ?
H31A C31 H31B 107.0 . . ?
C32A C31 H31C 108.9 . . ?
C32A C31 H31D 108.9 . . ?
C32A C31 H31A 95.4 . . ?
C32A C31 H31B 124.2 . . ?
C32B C31 H31C 118.2 . . ?
C32B C31 H31D 91.5 . . ?
C32B C31 H31A 107.5 . . ?
C32B C31 H31B 107.5 . . ?
C32B C31 C32A 17.6(5) . . ?
O3A C32A O3B 14(2) . . ?
O3A C32A O4A 122.9(13) . . ?
O3A C32A O4B 118.6(14) . . ?
O3A C32A C31 126.8(13) . . ?
O3B C32A O4A 127(3) . . ?
O3B C32A O4B 112(2) . . ?
O3B C32A C31 120(2) . . ?
O4A C32A O4B 39.8(3) . . ?
O4A C32A C31 110.2(5) . . ?
O4B C32A C31 100.0(5) . . ?
O3A C32B O4A 106.6(13) . . ?
O3A C32B O4B 125.5(15) . . ?
O3A C32B C31 121.6(15) . . ?
O3B C32B O3A 13(2) . . ?
O3B C32B O4A 116(2) . . ?
O3B C32B O4B 126(3) . . ?
O3B C32B C31 124(3) . . ?
O4A C32B C31 103.9(8) . . ?
O4B C32B O4A 40.3(5) . . ?
O4B C32B C31 110.0(9) . . ?
O4A C33A O4B 30.9(2) . . ?
O4A C33A H33A 109.4 . . ?
O4A C33A H33B 109.4 . . ?
O4A C33A C34A 111.3(6) . . ?
O4B C33A H33A 120.2 . . ?
O4B C33A H33B 124.3 . . ?
H33A C33A H33B 108.0 . . ?
C33B C33A O4A 81.1(7) . . ?
C33B C33A O4B 50.2(6) . . ?
C33B C33A H33A 117.9 . . ?
C33B C33A H33B 126.2 . . ?
C33B C33A C34A 30.5(4) . . ?
C34A C33A O4B 80.5(5) . . ?
C34A C33A H33A 109.4 . . ?
C34A C33A H33B 109.4 . . ?
C34B C33A O4A 173.1(18) . . ?
C34B C33A O4B 144.1(15) . . ?
C34B C33A H33A 77.2 . . ?
C34B C33A H33B 69.4 . . ?
C34B C33A C33B 94.2(14) . . ?
C34B C33A C34A 63.7(13) . . ?
O4A C33B H33C 124.3 . . ?
O4A C33B H33D 121.5 . . ?
O4B C33B O4A 33.2(4) . . ?
O4B C33B H33C 109.3 . . ?
O4B C33B H33D 109.3 . . ?
O4B C33B C34B 111.6(11) . . ?
C33A C33B O4A 53.5(5) . . ?
C33A C33B O4B 86.7(8) . . ?
C33A C33B H33C 122.5 . . ?
C33A C33B H33D 118.1 . . ?
C33A C33B C34B 25.0(5) . . ?
H33C C33B H33D 108.0 . . ?
C34A C33B O4A 141.7(11) . . ?
C34A C33B O4B 170.7(12) . . ?
C34A C33B C33A 89.0(9) . . ?
C34A C33B H33C 66.3 . . ?
C34A C33B H33D 80.0 . . ?
C34A C33B C34B 64.1(10) . . ?
C34B C33B O4A 78.3(8) . . ?
C34B C33B H33C 109.3 . . ?
C34B C33B H33D 109.3 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
C33B C34A C33A 60.5(8) . . ?
C33B C34A H34A 82.4 . . ?
C33B C34A H34B 69.5 . . ?
C33B C34A H34C 167.2 . . ?
C33B C34A C34B 85.3(10) . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C34B C34A C33A 24.9(5) . . ?
C34B C34A H34A 117.9 . . ?
C34B C34A H34B 122.1 . . ?
C34B C34A H34C 84.7 . . ?
C33A C34B C33B 60.8(12) . . ?
C33A C34B C34A 91.4(14) . . ?
C33A C34B H34D 87.7 . . ?
C33A C34B H34E 162.7 . . ?
C33A C34B H34F 64.7 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
C34A C34B C33B 30.6(4) . . ?
C34A C34B H34D 112.2 . . ?
C34A C34B H34E 80.4 . . ?
C34A C34B H34F 130.6 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C38 C37 C43 120.8(3) . . ?
C42 C37 C38 118.1(3) . . ?
C42 C37 C43 121.1(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.1(3) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(3) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.4(3) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 H42 119.4 . . ?
C41 C42 C37 121.2(3) . . ?
C41 C42 H42 119.4 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C35 C36 179.1(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

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 Al1 O1 C3 130.6(2) 3_666 . . . ?
Al1 Al1 O2 C18 -134.60(18) 3_666 . . . ?
Al1 O1 C3 C2 -13.6(3) . . . . ?
Al1 O1 C3 C4 165.55(17) . . . . ?
Al1 O2 C18 C17 -29.1(3) . . . . ?
Al1 O2 C18 C19 151.08(18) . . . . ?
Al1 N1 C1 C2 -64.7(2) . . . . ?
Al1 N1 C16 C17 -72.25(19) . . . . ?
Al1 N1 C31 C32A 161.1(3) . . . . ?
Al1 N1 C31 C32B 179.6(6) . . . . ?
O1 Al1 O2 C18 95.2(2) . . . . ?
O1 Al1 O5 Al1 87.98(9) . . . 3_666 ?
O1 C3 C4 C5 178.71(19) . . . . ?
O1 C3 C4 C8 -3.3(3) . . . . ?
O2 Al1 O1 C3 -98.4(2) . . . . ?
O2 Al1 O5 Al1 -86.16(9) . . . 3_666 ?
O2 C18 C19 C20 179.2(2) . . . . ?
O2 C18 C19 C23 -3.0(3) . . . . ?
O4A O4B C32A O3A -108.2(12) . . . . ?
O4A O4B C32A O3B -122(2) . . . . ?
O4A O4B C32A C31 109.7(5) . . . . ?
O4A O4B C32B O3A -72.6(15) . . . . ?
O4A O4B C32B O3B -89(2) . . . . ?
O4A O4B C32B C31 88.0(8) . . . . ?
O4A O4B C33A C33B 179.6(8) . . . . ?
O4A O4B C33A C34A -176.1(6) . . . . ?
O4A O4B C33A C34B -171(3) . . . . ?
O4A O4B C33B C33A -0.3(6) . . . . ?
O4A O4B C33B C34B -2.6(9) . . . . ?
O4A C33A C33B O4B 0.2(4) . . . . ?
O4A C33A C33B C34A 171.9(9) . . . . ?
O4A C33A C33B C34B 175.0(17) . . . . ?
O4A C33A C34A C33B -8.6(9) . . . . ?
O4A C33A C34A C34B 174.8(19) . . . . ?
O4A C33B C34A C33A 10.5(11) . . . . ?
O4A C33B C34A C34B 12.0(16) . . . . ?
O4A C33B C34B C33A 4.1(14) . . . . ?
O4A C33B C34B C34A -172.5(10) . . . . ?
O4B O4A C32A O3A 96.6(13) . . . . ?
O4B O4A C32A O3B 80(2) . . . . ?
O4B O4A C32A C31 -81.2(5) . . . . ?
O4B O4A C32B O3A 125.8(15) . . . . ?
O4B O4A C32B O3B 116(3) . . . . ?
O4B O4A C32B C31 -104.6(9) . . . . ?
O4B O4A C33A C33B -0.3(6) . . . . ?
O4B O4A C33A C34A 4.1(6) . . . . ?
O4B O4A C33B C33A 179.7(7) . . . . ?
O4B O4A C33B C34A 166.5(18) . . . . ?
O4B O4A C33B C34B 177.5(8) . . . . ?
O4B C33A C33B O4A -0.2(4) . . . . ?
O4B C33A C33B C34A 171.7(11) . . . . ?
O4B C33A C33B C34B 174.8(16) . . . . ?
O4B C33A C34A C33B -6.4(9) . . . . ?
O4B C33A C34A C34B 177.0(18) . . . . ?
O4B C33A C34B C33B -7(2) . . . . ?
O4B C33A C34B C34A -5(3) . . . . ?
O4B C33B C34B C33A 5.6(18) . . . . ?
O4B C33B C34B C34A -171.0(12) . . . . ?
O5 Al1 O1 C3 87.2(2) . . . . ?
O5 Al1 O1 C3 165.8(2) 3_666 . . . ?
O5 Al1 O2 C18 -90.7(2) . . . . ?
O5 Al1 O2 C18 -168.61(19) 3_666 . . . ?
O5 Al1 O5 Al1 0.0 3_666 . . 3_666 ?
N1 Al1 O1 C3 -7.6(2) . . . . ?
N1 Al1 O2 C18 4.3(2) . . . . ?
N1 Al1 O5 Al1 -179.27(8) . . . 3_666 ?
N1 C1 C2 C3 45.3(3) . . . . ?
N1 C1 C2 C7 -137.0(2) . . . . ?
N1 C16 C17 C18 52.2(3) . . . . ?
N1 C16 C17 C22 -125.2(2) . . . . ?
N1 C31 C32A O3A 31.7(14) . . . . ?
N1 C31 C32A O3B 47(2) . . . . ?
N1 C31 C32A O4A -150.6(4) . . . . ?
N1 C31 C32A O4B 169.4(4) . . . . ?
N1 C31 C32B O3A -14.7(16) . . . . ?
N1 C31 C32B O3B 1(2) . . . . ?
N1 C31 C32B O4A -134.5(5) . . . . ?
N1 C31 C32B O4B -176.2(6) . . . . ?
C1 N1 C16 C17 171.70(18) . . . . ?
C1 N1 C31 C32A -79.7(3) . . . . ?
C1 N1 C31 C32B -61.3(6) . . . . ?
C1 C2 C3 O1 -1.7(3) . . . . ?
C1 C2 C3 C4 179.2(2) . . . . ?
C1 C2 C7 C6 -177.6(2) . . . . ?
C2 C3 C4 C5 -2.2(3) . . . . ?
C2 C3 C4 C8 175.8(2) . . . . ?
C3 C2 C7 C6 0.2(3) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C3 C4 C8 C9 -61.9(3) . . . . ?
C3 C4 C8 C10 59.0(3) . . . . ?
C3 C4 C8 C11 178.5(2) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C4 C5 C6 C12 -178.4(2) . . . . ?
C5 C4 C8 C9 116.0(2) . . . . ?
C5 C4 C8 C10 -123.1(2) . . . . ?
C5 C4 C8 C11 -3.6(3) . . . . ?
C5 C6 C7 C2 -1.0(3) . . . . ?
C5 C6 C12 C13 -132.9(3) . . . . ?
C5 C6 C12 C14 107.5(3) . . . . ?
C5 C6 C12 C15 -12.1(3) . . . . ?
C7 C2 C3 O1 -179.4(2) . . . . ?
C7 C2 C3 C4 1.4(3) . . . . ?
C7 C6 C12 C13 48.7(4) . . . . ?
C7 C6 C12 C14 -70.9(3) . . . . ?
C7 C6 C12 C15 169.5(2) . . . . ?
C8 C4 C5 C6 -176.6(2) . . . . ?
C12 C6 C7 C2 177.6(2) . . . . ?
C16 N1 C1 C2 49.8(2) . . . . ?
C16 N1 C31 C32A 44.4(4) . . . . ?
C16 N1 C31 C32B 62.9(6) . . . . ?
C16 C17 C18 O2 2.2(3) . . . . ?
C16 C17 C18 C19 -178.0(2) . . . . ?
C16 C17 C22 C21 178.5(2) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C17 C18 C19 C23 177.2(2) . . . . ?
C18 C17 C22 C21 1.2(4) . . . . ?
C18 C19 C20 C21 1.3(4) . . . . ?
C18 C19 C23 C24 61.4(3) . . . . ?
C18 C19 C23 C25 -59.6(3) . . . . ?
C18 C19 C23 C26 -178.9(2) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C19 C20 C21 C27 175.0(3) . . . . ?
C20 C19 C23 C24 -120.9(2) . . . . ?
C20 C19 C23 C25 118.1(2) . . . . ?
C20 C19 C23 C26 -1.2(3) . . . . ?
C20 C21 C22 C17 -0.5(4) . . . . ?
C20 C21 C27 C28 -62.1(3) . . . . ?
C20 C21 C27 C29 55.9(4) . . . . ?
C20 C21 C27 C30 -176.7(3) . . . . ?
C22 C17 C18 O2 179.7(2) . . . . ?
C22 C17 C18 C19 -0.6(3) . . . . ?
C22 C21 C27 C28 113.4(3) . . . . ?
C22 C21 C27 C29 -128.6(4) . . . . ?
C22 C21 C27 C30 -1.2(4) . . . . ?
C23 C19 C20 C21 -176.5(2) . . . . ?
C27 C21 C22 C17 -176.1(3) . . . . ?
C31 N1 C1 C2 173.87(18) . . . . ?
C31 N1 C16 C17 48.2(2) . . . . ?
C32A O3A C32B O3B -171(17) . . . . ?
C32A O3A C32B O4A 50.6(19) . . . . ?
C32A O3A C32B O4B 91(2) . . . . ?
C32A O3A C32B C31 -67.9(19) . . . . ?
C32A O3B C32B O3A 9(16) . . . . ?
C32A O3B C32B O4A 54(2) . . . . ?
C32A O3B C32B O4B 100(3) . . . . ?
C32A O3B C32B C31 -77(2) . . . . ?
C32A O4A O4B C32B 0.1(8) . . . . ?
C32A O4A O4B C33A -115.9(4) . . . . ?
C32A O4A O4B C33B -115.7(5) . . . . ?
C32A O4A C32B O3A -54(2) . . . . ?
C32A O4A C32B O3B -63(3) . . . . ?
C32A O4A C32B O4B -180(100) . . . . ?
C32A O4A C32B C31 76(2) . . . . ?
C32A O4A C33A O4B 82.9(5) . . . . ?
C32A O4A C33A C33B 82.6(6) . . . . ?
C32A O4A C33A C34A 87.0(6) . . . . ?
C32A O4A C33B O4B 65.7(6) . . . . ?
C32A O4A C33B C33A -114.6(5) . . . . ?
C32A O4A C33B C34A -127.8(16) . . . . ?
C32A O4A C33B C34B -116.8(7) . . . . ?
C32A O4B C32B O3A -72(3) . . . . ?
C32A O4B C32B O3B -89(3) . . . . ?
C32A O4B C32B O4A 0(2) . . . . ?
C32A O4B C32B C31 88(2) . . . . ?
C32A O4B C33A O4A -51.8(4) . . . . ?
C32A O4B C33A C33B 127.9(7) . . . . ?
C32A O4B C33A C34A 132.1(5) . . . . ?
C32A O4B C33A C34B 137(3) . . . . ?
C32A O4B C33B O4A -59.2(5) . . . . ?
C32A O4B C33B C33A -59.5(7) . . . . ?
C32A O4B C33B C34B -61.8(10) . . . . ?
C32A C31 C32B O3A 60(2) . . . . ?
C32A C31 C32B O3B 75(3) . . . . ?
C32A C31 C32B O4A -60(2) . . . . ?
C32A C31 C32B O4B -102(3) . . . . ?
C32B O3A C32A O3B 9(16) . . . . ?
C32B O3A C32A O4A -101(2) . . . . ?
C32B O3A C32A O4B -55.1(19) . . . . ?
C32B O3A C32A C31 76(2) . . . . ?
C32B O3B C32A O3A -171(16) . . . . ?
C32B O3B C32A O4A -92(2) . . . . ?
C32B O3B C32A O4B -49(2) . . . . ?
C32B O3B C32A C31 68(2) . . . . ?
C32B O4A O4B C32A -0.1(8) . . . . ?
C32B O4A O4B C33A -116.1(6) . . . . ?
C32B O4A O4B C33B -115.8(7) . . . . ?
C32B O4A C32A O3A 97(3) . . . . ?
C32B O4A C32A O3B 80(3) . . . . ?
C32B O4A C32A O4B 0(2) . . . . ?
C32B O4A C32A C31 -81(2) . . . . ?
C32B O4A C33A O4B 62.6(6) . . . . ?
C32B O4A C33A C33B 62.3(7) . . . . ?
C32B O4A C33A C34A 66.7(7) . . . . ?
C32B O4A C33B O4B 52.2(6) . . . . ?
C32B O4A C33B C33A -128.2(7) . . . . ?
C32B O4A C33B C34A -141.3(17) . . . . ?
C32B O4A C33B C34B -130.3(8) . . . . ?
C32B O4B C32A O3A 72(3) . . . . ?
C32B O4B C32A O3B 58(3) . . . . ?
C32B O4B C32A O4A -180(100) . . . . ?
C32B O4B C32A C31 -70(2) . . . . ?
C32B O4B C33A O4A -63.9(7) . . . . ?
C32B O4B C33A C33B 115.8(8) . . . . ?
C32B O4B C33A C34A 120.0(7) . . . . ?
C32B O4B C33A C34B 125(3) . . . . ?
C32B O4B C33B O4A -78.4(8) . . . . ?
C32B O4B C33B C33A -78.7(9) . . . . ?
C32B O4B C33B C34B -81.0(11) . . . . ?
C32B C31 C32A O3A -82(3) . . . . ?
C32B C31 C32A O3B -67(3) . . . . ?
C32B C31 C32A O4A 96(2) . . . . ?
C32B C31 C32A O4B 56(2) . . . . ?
C33A O4A O4B C32A 115.9(4) . . . . ?
C33A O4A O4B C32B 116.1(6) . . . . ?
C33A O4A O4B C33B 0.2(5) . . . . ?
C33A O4A C32A O3A 1.1(14) . . . . ?
C33A O4A C32A O3B -16(2) . . . . ?
C33A O4A C32A O4B -95.5(5) . . . . ?
C33A O4A C32A C31 -176.6(5) . . . . ?
C33A O4A C32B O3A 39.8(15) . . . . ?
C33A O4A C32B O3B 30(3) . . . . ?
C33A O4A C32B O4B -86.0(6) . . . . ?
C33A O4A C32B C31 169.3(6) . . . . ?
C33A O4A C33B O4B -179.7(7) . . . . ?
C33A O4A C33B C34A -13.1(14) . . . . ?
C33A O4A C33B C34B -2.2(7) . . . . ?
C33A O4B C32A O3A -65.0(12) . . . . ?
C33A O4B C32A O3B -79(2) . . . . ?
C33A O4B C32A O4A 43.2(3) . . . . ?
C33A O4B C32A C31 152.9(4) . . . . ?
C33A O4B C32B O3A -28.5(16) . . . . ?
C33A O4B C32B O3B -45(2) . . . . ?
C33A O4B C32B O4A 44.2(4) . . . . ?
C33A O4B C32B C31 132.2(7) . . . . ?
C33A O4B C33B O4A 0.3(6) . . . . ?
C33A O4B C33B C34B -2.4(8) . . . . ?
C33A C33B C34A C34B 1.4(8) . . . . ?
C33A C33B C34B C34A -177(2) . . . . ?
C33A C34A C34B C33B 3.0(17) . . . . ?
C33B O4A O4B C32A 115.7(5) . . . . ?
C33B O4A O4B C32B 115.8(7) . . . . ?
C33B O4A O4B C33A -0.2(5) . . . . ?
C33B O4A C32A O3A 47.8(13) . . . . ?
C33B O4A C32A O3B 31(2) . . . . ?
C33B O4A C32A O4B -48.7(5) . . . . ?
C33B O4A C32A C31 -129.9(5) . . . . ?
C33B O4A C32B O3A 78.9(14) . . . . ?
C33B O4A C32B O3B 69(3) . . . . ?
C33B O4A C32B O4B -46.9(5) . . . . ?
C33B O4A C32B C31 -151.5(7) . . . . ?
C33B O4A C33A O4B 0.3(6) . . . . ?
C33B O4A C33A C34A 4.4(5) . . . . ?
C33B O4B C32A O3A -28.9(14) . . . . ?
C33B O4B C32A O3B -43(2) . . . . ?
C33B O4B C32A O4A 79.2(7) . . . . ?
C33B O4B C32A C31 -171.1(6) . . . . ?
C33B O4B C32B O3A 14.6(18) . . . . ?
C33B O4B C32B O3B -2(3) . . . . ?
C33B O4B C32B O4A 87.3(8) . . . . ?
C33B O4B C32B C31 175.3(8) . . . . ?
C33B O4B C33A O4A -179.6(8) . . . . ?
C33B O4B C33A C34A 4.3(6) . . . . ?
C33B O4B C33A C34B 9(3) . . . . ?
C33B C33A C34A C34B -177(2) . . . . ?
C33B C33A C34B C34A 1.7(10) . . . . ?
C33B C34A C34B C33A -3.0(17) . . . . ?
C34A C33A C33B O4A -171.9(9) . . . . ?
C34A C33A C33B O4B -171.7(11) . . . . ?
C34A C33A C33B C34B 3.1(18) . . . . ?
C34A C33A C34B C33B -1.7(10) . . . . ?
C34A C33B C34B C33A 177(2) . . . . ?
C34B C33A C33B O4A -175.0(17) . . . . ?
C34B C33A C33B O4B -174.8(16) . . . . ?
C34B C33A C33B C34A -3.1(18) . . . . ?
C34B C33A C34A C33B 177(2) . . . . ?
C34B C33B C34A C33A -1.4(8) . . . . ?
C37 C38 C39 C40 0.0(6) . . . . ?
C38 C37 C42 C41 0.4(5) . . . . ?
C38 C39 C40 C41 0.4(5) . . . . ?
C39 C40 C41 C42 -0.4(5) . . . . ?
C40 C41 C42 C37 0.0(5) . . . . ?
C42 C37 C38 C39 -0.4(5) . . . . ?
C43 C37 C38 C39 179.9(4) . . . . ?
C43 C37 C42 C41 -179.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2352912'
loop_
_audit_author_name
_audit_author_address
'Stephen Mansell'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2024-05-03 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_audit_creation_date             2024-05-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H108 Al2 N2 O10, 2(C7 H8), 2(C2 H3 N)'
_chemical_formula_sum            'C88 H130 Al2 N4 O10'
_chemical_formula_weight         1457.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   11.1245(7)
_cell_length_b                   13.9569(8)
_cell_length_c                   14.6201(9)
_cell_angle_alpha                96.541(3)
_cell_angle_beta                 96.934(4)
_cell_angle_gamma                103.771(3)
_cell_volume                     2164.5(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9533
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.25
_cell_measurement_theta_min      3.30
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.853
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6318
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1129 before and 0.0862 after correction. The Ratio of minimum to maximum transmission is 0.8384. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45098
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.420
_diffrn_reflns_theta_min         4.166
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6674
_reflns_number_total             8467
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.974
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8467
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0729
_refine_ls_restrained_S_all      1.098
_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)+(0.1325P)²+0.9184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2210
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-H5
 0.87 with sigma of 0.01
 Al1-H5
 2.67572 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C31(H31A,H31B), C32(H32A,H32B), C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5A), C19(H19), C21(H21), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C35(H35A,H35B,H35C), C44(H44A,H44B,H44C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.42163(6) 0.42751(4) 0.54277(5) 0.03240(19) Uani 1 1 d D . . . .
O1 O 0.37221(16) 0.48798(11) 0.63678(11) 0.0377(4) Uani 1 1 d . . . . .
O2 O 0.31202(15) 0.34105(11) 0.45894(11) 0.0358(4) Uani 1 1 d . . . . .
O3 O 0.79411(18) 0.35103(14) 0.79884(13) 0.0499(5) Uani 1 1 d . . . . .
O4 O 0.70332(17) 0.23823(13) 0.88455(13) 0.0467(4) Uani 1 1 d . . . . .
O5 O 0.58112(15) 0.46576(11) 0.52604(11) 0.0335(3) Uani 1 1 d D . . . .
H5 H 0.6558(13) 0.452(2) 0.535(2) 0.050 Uiso 1 1 d DR . . . .
N1 N 0.44584(17) 0.31287(12) 0.61971(13) 0.0319(4) Uani 1 1 d . . . . .
N2 N 0.8157(2) 0.41354(17) 0.56596(17) 0.0496(5) Uani 1 1 d . . . . .
C1 C 0.3495(2) 0.46851(16) 0.72105(16) 0.0346(5) Uani 1 1 d . . . . .
C2 C 0.3261(2) 0.37033(16) 0.74077(16) 0.0348(5) Uani 1 1 d . . . . .
C3 C 0.2928(2) 0.34913(17) 0.82669(16) 0.0365(5) Uani 1 1 d . . . . .
H3 H 0.277054 0.282322 0.839210 0.044 Uiso 1 1 calc R . . . .
C4 C 0.2823(2) 0.42383(18) 0.89420(17) 0.0395(5) Uani 1 1 d . . . . .
C5 C 0.3115(2) 0.52139(17) 0.87425(17) 0.0390(5) Uani 1 1 d . . . . .
H5A H 0.307006 0.573216 0.920827 0.047 Uiso 1 1 calc R . . . .
C6 C 0.3468(2) 0.54765(16) 0.79037(17) 0.0368(5) Uani 1 1 d . . . . .
C7 C 0.3822(2) 0.65653(17) 0.77309(18) 0.0402(5) Uani 1 1 d . . . . .
C8 C 0.5169(3) 0.68422(18) 0.7519(2) 0.0458(6) Uani 1 1 d . . . . .
H8A H 0.574925 0.680122 0.806528 0.069 Uiso 1 1 calc GR . . . .
H8B H 0.537021 0.752367 0.736975 0.069 Uiso 1 1 calc GR . . . .
H8C H 0.524891 0.637842 0.698748 0.069 Uiso 1 1 calc GR . . . .
C9 C 0.2924(3) 0.67190(19) 0.6911(2) 0.0484(6) Uani 1 1 d . . . . .
H9A H 0.298953 0.629845 0.634438 0.073 Uiso 1 1 calc GR . . . .
H9B H 0.314440 0.742074 0.681993 0.073 Uiso 1 1 calc GR . . . .
H9C H 0.206294 0.653593 0.704476 0.073 Uiso 1 1 calc GR . . . .
C10 C 0.3744(3) 0.72875(19) 0.8577(2) 0.0556(7) Uani 1 1 d . . . . .
H10A H 0.287789 0.715386 0.870118 0.083 Uiso 1 1 calc GR . . . .
H10B H 0.401350 0.797452 0.845032 0.083 Uiso 1 1 calc GR . . . .
H10C H 0.428989 0.719709 0.912077 0.083 Uiso 1 1 calc GR . . . .
C11 C 0.2413(2) 0.40441(19) 0.98811(17) 0.0429(6) Uani 1 1 d . . . . .
C12 C 0.3456(3) 0.4624(2) 1.06799(19) 0.0537(7) Uani 1 1 d . . . . .
H12A H 0.421060 0.438550 1.063862 0.081 Uiso 1 1 calc GR . . . .
H12B H 0.317550 0.451920 1.127931 0.081 Uiso 1 1 calc GR . . . .
H12C H 0.364465 0.533722 1.062966 0.081 Uiso 1 1 calc GR . . . .
C13 C 0.2115(3) 0.2934(2) 0.9975(2) 0.0556(7) Uani 1 1 d . . . . .
H13A H 0.148675 0.255511 0.944992 0.083 Uiso 1 1 calc GR . . . .
H13B H 0.178797 0.283565 1.056001 0.083 Uiso 1 1 calc GR . . . .
H13C H 0.287991 0.270174 0.997621 0.083 Uiso 1 1 calc GR . . . .
C14 C 0.1231(3) 0.4409(2) 0.9974(2) 0.0510(6) Uani 1 1 d . . . . .
H14A H 0.142040 0.512960 0.996259 0.077 Uiso 1 1 calc GR . . . .
H14B H 0.094725 0.426475 1.056490 0.077 Uiso 1 1 calc GR . . . .
H14C H 0.057026 0.406542 0.945558 0.077 Uiso 1 1 calc GR . . . .
C15 C 0.3311(2) 0.28770(16) 0.66623(16) 0.0345(5) Uani 1 1 d . . . . .
H15A H 0.329853 0.226346 0.694474 0.041 Uiso 1 1 calc R . . . .
H15B H 0.255574 0.273772 0.618542 0.041 Uiso 1 1 calc R . . . .
C16 C 0.4520(2) 0.22559(16) 0.55169(16) 0.0360(5) Uani 1 1 d . . . . .
H16A H 0.471353 0.173342 0.587084 0.043 Uiso 1 1 calc R . . . .
H16B H 0.521926 0.247399 0.516640 0.043 Uiso 1 1 calc R . . . .
C17 C 0.2703(2) 0.24147(16) 0.43894(16) 0.0343(5) Uani 1 1 d . . . . .
C18 C 0.1600(2) 0.19849(16) 0.37308(16) 0.0356(5) Uani 1 1 d . . . . .
C19 C 0.1213(2) 0.09462(17) 0.35430(17) 0.0389(5) Uani 1 1 d . . . . .
H19 H 0.047834 0.065026 0.310390 0.047 Uiso 1 1 calc R . . . .
C20 C 0.1842(2) 0.03141(16) 0.39628(17) 0.0396(5) Uani 1 1 d . . . . .
C21 C 0.2903(2) 0.07658(16) 0.46156(17) 0.0381(5) Uani 1 1 d . . . . .
H21 H 0.334344 0.035923 0.492429 0.046 Uiso 1 1 calc R . . . .
C22 C 0.3336(2) 0.18011(16) 0.48269(16) 0.0350(5) Uani 1 1 d . . . . .
C23 C 0.0841(2) 0.26425(17) 0.32871(17) 0.0390(5) Uani 1 1 d . . . . .
C24 C 0.1654(3) 0.3398(2) 0.27756(19) 0.0466(6) Uani 1 1 d . . . . .
H24A H 0.235121 0.383484 0.322130 0.070 Uiso 1 1 calc GR . . . .
H24B H 0.114289 0.380055 0.249072 0.070 Uiso 1 1 calc GR . . . .
H24C H 0.198399 0.303877 0.228975 0.070 Uiso 1 1 calc GR . . . .
C25 C -0.0274(3) 0.2025(2) 0.2566(2) 0.0501(6) Uani 1 1 d . . . . .
H25A H 0.003111 0.164600 0.207867 0.075 Uiso 1 1 calc GR . . . .
H25B H -0.072000 0.247259 0.228555 0.075 Uiso 1 1 calc GR . . . .
H25C H -0.084489 0.156303 0.287278 0.075 Uiso 1 1 calc GR . . . .
C26 C 0.0326(2) 0.31981(18) 0.40635(19) 0.0435(6) Uani 1 1 d . . . . .
H26A H -0.019924 0.271194 0.437776 0.065 Uiso 1 1 calc GR . . . .
H26B H -0.017463 0.361361 0.378913 0.065 Uiso 1 1 calc GR . . . .
H26C H 0.102592 0.362142 0.451607 0.065 Uiso 1 1 calc GR . . . .
C27 C 0.1327(2) -0.08223(17) 0.37131(19) 0.0438(6) Uani 1 1 d . . . . .
C28 C 0.1130(3) -0.1124(2) 0.2653(2) 0.0602(8) Uani 1 1 d . . . . .
H28A H 0.057939 -0.075872 0.235547 0.090 Uiso 1 1 calc GR . . . .
H28B H 0.074546 -0.184280 0.249669 0.090 Uiso 1 1 calc GR . . . .
H28C H 0.194012 -0.096500 0.242912 0.090 Uiso 1 1 calc GR . . . .
C29 C 0.0065(3) -0.11339(19) 0.4058(2) 0.0558(7) Uani 1 1 d . . . . .
H29A H 0.018189 -0.095565 0.473651 0.084 Uiso 1 1 calc GR . . . .
H29B H -0.027786 -0.185645 0.388979 0.084 Uiso 1 1 calc GR . . . .
H29C H -0.051825 -0.078911 0.376786 0.084 Uiso 1 1 calc GR . . . .
C30 C 0.2225(3) -0.13798(19) 0.4134(3) 0.0629(9) Uani 1 1 d . . . . .
H30A H 0.305694 -0.112320 0.396788 0.094 Uiso 1 1 calc GR . . . .
H30B H 0.191920 -0.209258 0.389142 0.094 Uiso 1 1 calc GR . . . .
H30C H 0.227643 -0.128301 0.481329 0.094 Uiso 1 1 calc GR . . . .
C31 C 0.5633(2) 0.34311(16) 0.68968(16) 0.0349(5) Uani 1 1 d . . . . .
H31A H 0.569631 0.410350 0.723096 0.042 Uiso 1 1 calc R . . . .
H31B H 0.635941 0.348146 0.655863 0.042 Uiso 1 1 calc R . . . .
C32 C 0.5724(2) 0.27259(17) 0.76174(17) 0.0402(5) Uani 1 1 d . . . . .
H32A H 0.512824 0.279288 0.805697 0.048 Uiso 1 1 calc R . . . .
H32B H 0.547948 0.202922 0.729535 0.048 Uiso 1 1 calc R . . . .
C33 C 0.7019(2) 0.29379(17) 0.81546(17) 0.0396(5) Uani 1 1 d . . . . .
C34 C 0.8233(3) 0.2499(2) 0.94202(19) 0.0494(6) Uani 1 1 d . . . . .
H34A H 0.840638 0.308963 0.990626 0.059 Uiso 1 1 calc R . . . .
H34B H 0.891084 0.259491 0.903278 0.059 Uiso 1 1 calc R . . . .
C35 C 0.8178(3) 0.1573(2) 0.9865(2) 0.0581(7) Uani 1 1 d . . . . .
H35A H 0.802993 0.099536 0.937871 0.087 Uiso 1 1 calc GR . . . .
H35B H 0.749435 0.147748 1.023692 0.087 Uiso 1 1 calc GR . . . .
H35C H 0.897341 0.164344 1.026810 0.087 Uiso 1 1 calc GR . . . .
C43 C 0.9099(3) 0.41860(18) 0.6096(2) 0.0480(6) Uani 1 1 d . . . . .
C44 C 1.0294(3) 0.4250(2) 0.6653(3) 0.0658(9) Uani 1 1 d . . . . .
H44A H 1.097093 0.463842 0.637196 0.099 Uiso 1 1 calc GR . . . .
H44B H 1.040646 0.357732 0.667663 0.099 Uiso 1 1 calc GR . . . .
H44C H 1.031281 0.457744 0.728590 0.099 Uiso 1 1 calc GR . . . .
C36 C 0.4134(4) 0.0398(2) 0.8403(3) 0.0722(10) Uani 1 1 d . . . . .
C37 C 0.3134(4) 0.0280(2) 0.7703(3) 0.0707(9) Uani 1 1 d . . . . .
H37 H 0.240858 0.048053 0.783757 0.085 Uiso 1 1 calc R . . . .
C38 C 0.3187(4) -0.0119(3) 0.6830(3) 0.0708(9) Uani 1 1 d . . . . .
H38 H 0.249254 -0.019806 0.635509 0.085 Uiso 1 1 calc R . . . .
C39 C 0.4246(3) -0.0419(2) 0.6608(3) 0.0646(8) Uani 1 1 d . . . . .
H39 H 0.427396 -0.068539 0.598584 0.078 Uiso 1 1 calc R . . . .
C40 C 0.5230(3) -0.0328(2) 0.7285(2) 0.0632(8) Uani 1 1 d . . . . .
H40 H 0.594309 -0.054552 0.714424 0.076 Uiso 1 1 calc R . . . .
C41 C 0.5184(4) 0.0090(2) 0.8194(3) 0.0690(9) Uani 1 1 d . . . . .
H41 H 0.587386 0.016425 0.867091 0.083 Uiso 1 1 calc R . . . .
C42 C 0.4081(5) 0.0880(3) 0.9332(3) 0.0942(13) Uani 1 1 d . . . . .
H42A H 0.450797 0.057637 0.980201 0.141 Uiso 1 1 calc GR . . . .
H42B H 0.320455 0.079519 0.942062 0.141 Uiso 1 1 calc GR . . . .
H42C H 0.449513 0.159300 0.939793 0.141 Uiso 1 1 calc GR . . . .


_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 O1 1.7443(17) . ?
Al1 O2 1.7455(16) . ?
Al1 O5 1.7823(17) . ?
Al1 O5 1.8941(16) 2_666 ?
Al1 N1 2.1071(19) . ?
O1 C1 1.332(3) . ?
O2 C17 1.342(3) . ?
O3 C33 1.210(3) . ?
O4 C33 1.343(3) . ?
O4 C34 1.452(3) . ?
O5 H5 0.891(9) . ?
N1 C15 1.505(3) . ?
N1 C16 1.502(3) . ?
N1 C31 1.499(3) . ?
N2 C43 1.142(4) . ?
C1 C2 1.402(3) . ?
C1 C6 1.420(3) . ?
C2 C3 1.396(3) . ?
C2 C15 1.510(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C4 C5 1.395(3) . ?
C4 C11 1.531(4) . ?
C5 H5A 0.9500 . ?
C5 C6 1.394(4) . ?
C6 C7 1.534(3) . ?
C7 C8 1.535(4) . ?
C7 C9 1.534(4) . ?
C7 C10 1.529(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.541(4) . ?
C11 C13 1.531(4) . ?
C11 C14 1.534(4) . ?
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 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C22 1.513(3) . ?
C17 C18 1.423(3) . ?
C17 C22 1.393(3) . ?
C18 C19 1.395(3) . ?
C18 C23 1.532(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(4) . ?
C20 C21 1.393(3) . ?
C20 C27 1.537(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(3) . ?
C23 C24 1.542(4) . ?
C23 C25 1.537(3) . ?
C23 C26 1.544(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.534(4) . ?
C27 C29 1.532(4) . ?
C27 C30 1.520(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.532(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.499(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.502(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C43 C44 1.450(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C36 C37 1.383(6) . ?
C36 C41 1.391(6) . ?
C36 C42 1.460(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.346(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.402(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.355(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.402(5) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O2 119.90(9) . . ?
O1 Al1 O5 119.24(8) . . ?
O1 Al1 O5 91.84(7) . 2_666 ?
O1 Al1 N1 90.68(8) . . ?
O2 Al1 O5 93.24(7) . 2_666 ?
O2 Al1 O5 120.43(8) . . ?
O2 Al1 N1 90.42(7) . . ?
O5 Al1 O5 78.40(8) . 2_666 ?
O5 Al1 N1 95.43(7) . . ?
O5 Al1 N1 173.80(8) 2_666 . ?
C1 O1 Al1 135.81(14) . . ?
C17 O2 Al1 137.21(15) . . ?
C33 O4 C34 116.9(2) . . ?
Al1 O5 Al1 101.60(8) . 2_666 ?
Al1 O5 H5 145.1(18) . . ?
Al1 O5 H5 113.2(18) 2_666 . ?
C15 N1 Al1 105.36(13) . . ?
C16 N1 Al1 107.48(14) . . ?
C16 N1 C15 110.82(16) . . ?
C31 N1 Al1 112.71(13) . . ?
C31 N1 C15 111.41(17) . . ?
C31 N1 C16 108.97(17) . . ?
O1 C1 C2 120.3(2) . . ?
O1 C1 C6 119.5(2) . . ?
C2 C1 C6 120.2(2) . . ?
C1 C2 C15 119.1(2) . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 C15 120.7(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 117.4(2) . . ?
C3 C4 C11 123.5(2) . . ?
C5 C4 C11 119.2(2) . . ?
C4 C5 H5A 117.9 . . ?
C6 C5 C4 124.2(2) . . ?
C6 C5 H5A 117.9 . . ?
C1 C6 C7 121.1(2) . . ?
C5 C6 C1 116.8(2) . . ?
C5 C6 C7 122.2(2) . . ?
C8 C7 C6 109.95(19) . . ?
C9 C7 C6 110.3(2) . . ?
C9 C7 C8 109.6(2) . . ?
C10 C7 C6 111.9(2) . . ?
C10 C7 C8 107.9(2) . . ?
C10 C7 C9 107.1(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 C12 109.8(2) . . ?
C4 C11 C13 112.1(2) . . ?
C4 C11 C14 109.1(2) . . ?
C13 C11 C12 108.9(2) . . ?
C13 C11 C14 108.2(2) . . ?
C14 C11 C12 108.6(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C2 112.76(18) . . ?
N1 C15 H15A 109.0 . . ?
N1 C15 H15B 109.0 . . ?
C2 C15 H15A 109.0 . . ?
C2 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N1 C16 H16A 108.6 . . ?
N1 C16 H16B 108.6 . . ?
N1 C16 C22 114.80(18) . . ?
H16A C16 H16B 107.5 . . ?
C22 C16 H16A 108.6 . . ?
C22 C16 H16B 108.6 . . ?
O2 C17 C18 119.6(2) . . ?
O2 C17 C22 120.5(2) . . ?
C22 C17 C18 119.9(2) . . ?
C17 C18 C23 120.89(19) . . ?
C19 C18 C17 117.2(2) . . ?
C19 C18 C23 121.8(2) . . ?
C18 C19 H19 118.0 . . ?
C18 C19 C20 123.9(2) . . ?
C20 C19 H19 118.0 . . ?
C19 C20 C27 119.7(2) . . ?
C21 C20 C19 116.9(2) . . ?
C21 C20 C27 123.3(2) . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.6(2) . . ?
C22 C21 H21 119.2 . . ?
C17 C22 C16 120.04(19) . . ?
C17 C22 C21 120.4(2) . . ?
C21 C22 C16 119.5(2) . . ?
C18 C23 C24 111.2(2) . . ?
C18 C23 C25 111.94(19) . . ?
C18 C23 C26 108.5(2) . . ?
C24 C23 C26 110.1(2) . . ?
C25 C23 C24 106.9(2) . . ?
C25 C23 C26 108.2(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C20 110.0(2) . . ?
C29 C27 C20 109.0(2) . . ?
C29 C27 C28 108.8(2) . . ?
C30 C27 C20 112.0(2) . . ?
C30 C27 C28 107.2(2) . . ?
C30 C27 C29 109.9(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31A 108.5 . . ?
N1 C31 H31B 108.5 . . ?
N1 C31 C32 115.16(18) . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 C31 112.3(2) . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
O3 C33 O4 123.6(2) . . ?
O3 C33 C32 125.7(2) . . ?
O4 C33 C32 110.7(2) . . ?
O4 C34 H34A 110.1 . . ?
O4 C34 H34B 110.1 . . ?
O4 C34 C35 108.2(2) . . ?
H34A C34 H34B 108.4 . . ?
C35 C34 H34A 110.1 . . ?
C35 C34 H34B 110.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C43 C44 179.9(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C36 C41 119.1(4) . . ?
C37 C36 C42 119.1(4) . . ?
C41 C36 C42 121.8(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.2(4) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(4) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.2(3) . . ?
C41 C40 H40 120.4 . . ?
C36 C41 C40 120.5(4) . . ?
C36 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O1 C1 C2 -20.3(3) . . . . ?
Al1 O1 C1 C6 160.84(18) . . . . ?
Al1 O2 C17 C18 167.75(17) . . . . ?
Al1 O2 C17 C22 -11.7(4) . . . . ?
Al1 N1 C15 C2 -68.59(19) . . . . ?
Al1 N1 C16 C22 -63.6(2) . . . . ?
Al1 N1 C31 C32 167.29(16) . . . . ?
O1 Al1 O2 C17 -100.4(2) . . . . ?
O1 Al1 O5 Al1 -85.56(9) . . . 2_666 ?
O1 C1 C2 C3 -175.0(2) . . . . ?
O1 C1 C2 C15 1.9(3) . . . . ?
O1 C1 C6 C5 174.4(2) . . . . ?
O1 C1 C6 C7 -6.1(3) . . . . ?
O2 Al1 O1 C1 86.7(2) . . . . ?
O2 Al1 O5 Al1 86.92(9) . . . 2_666 ?
O2 C17 C18 C19 179.5(2) . . . . ?
O2 C17 C18 C23 -3.4(3) . . . . ?
O2 C17 C22 C16 -1.4(3) . . . . ?
O2 C17 C22 C21 -179.8(2) . . . . ?
O5 Al1 O1 C1 -100.8(2) . . . . ?
O5 Al1 O1 C1 -178.5(2) 2_666 . . . ?
O5 Al1 O2 C17 165.6(2) 2_666 . . . ?
O5 Al1 O2 C17 87.2(2) . . . . ?
O5 Al1 O5 Al1 0.0 2_666 . . 2_666 ?
N1 Al1 O1 C1 -4.2(2) . . . . ?
N1 Al1 O2 C17 -9.4(2) . . . . ?
N1 Al1 O5 Al1 -179.39(8) . . . 2_666 ?
N1 C16 C22 C17 44.0(3) . . . . ?
N1 C16 C22 C21 -137.6(2) . . . . ?
N1 C31 C32 C33 167.20(19) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C1 C2 C15 N1 47.4(3) . . . . ?
C1 C6 C7 C8 -59.2(3) . . . . ?
C1 C6 C7 C9 61.7(3) . . . . ?
C1 C6 C7 C10 -179.1(2) . . . . ?
C2 C1 C6 C5 -4.4(3) . . . . ?
C2 C1 C6 C7 175.1(2) . . . . ?
C2 C3 C4 C5 -2.6(4) . . . . ?
C2 C3 C4 C11 177.6(2) . . . . ?
C3 C2 C15 N1 -135.7(2) . . . . ?
C3 C4 C5 C6 1.9(4) . . . . ?
C3 C4 C11 C12 120.2(3) . . . . ?
C3 C4 C11 C13 -1.0(4) . . . . ?
C3 C4 C11 C14 -120.9(3) . . . . ?
C4 C5 C6 C1 1.6(4) . . . . ?
C4 C5 C6 C7 -177.9(2) . . . . ?
C5 C4 C11 C12 -59.5(3) . . . . ?
C5 C4 C11 C13 179.3(2) . . . . ?
C5 C4 C11 C14 59.4(3) . . . . ?
C5 C6 C7 C8 120.3(2) . . . . ?
C5 C6 C7 C9 -118.8(3) . . . . ?
C5 C6 C7 C10 0.4(3) . . . . ?
C6 C1 C2 C3 3.8(3) . . . . ?
C6 C1 C2 C15 -179.3(2) . . . . ?
C11 C4 C5 C6 -178.4(2) . . . . ?
C15 N1 C16 C22 51.0(2) . . . . ?
C15 N1 C31 C32 49.1(2) . . . . ?
C15 C2 C3 C4 -177.0(2) . . . . ?
C16 N1 C15 C2 175.46(18) . . . . ?
C16 N1 C31 C32 -73.5(2) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C17 C18 C23 C24 57.9(3) . . . . ?
C17 C18 C23 C25 177.4(2) . . . . ?
C17 C18 C23 C26 -63.3(3) . . . . ?
C18 C17 C22 C16 179.1(2) . . . . ?
C18 C17 C22 C21 0.7(3) . . . . ?
C18 C19 C20 C21 1.1(4) . . . . ?
C18 C19 C20 C27 179.4(2) . . . . ?
C19 C18 C23 C24 -125.2(2) . . . . ?
C19 C18 C23 C25 -5.7(3) . . . . ?
C19 C18 C23 C26 113.6(2) . . . . ?
C19 C20 C21 C22 -1.3(4) . . . . ?
C19 C20 C27 C28 53.1(3) . . . . ?
C19 C20 C27 C29 -66.0(3) . . . . ?
C19 C20 C27 C30 172.2(3) . . . . ?
C20 C21 C22 C16 -177.9(2) . . . . ?
C20 C21 C22 C17 0.5(4) . . . . ?
C21 C20 C27 C28 -128.7(3) . . . . ?
C21 C20 C27 C29 112.2(3) . . . . ?
C21 C20 C27 C30 -9.6(4) . . . . ?
C22 C17 C18 C19 -1.0(3) . . . . ?
C22 C17 C18 C23 176.1(2) . . . . ?
C23 C18 C19 C20 -177.0(2) . . . . ?
C27 C20 C21 C22 -179.6(2) . . . . ?
C31 N1 C15 C2 53.9(2) . . . . ?
C31 N1 C16 C22 173.96(18) . . . . ?
C31 C32 C33 O3 -8.3(3) . . . . ?
C31 C32 C33 O4 173.23(19) . . . . ?
C33 O4 C34 C35 -157.4(2) . . . . ?
C34 O4 C33 O3 0.7(3) . . . . ?
C34 O4 C33 C32 179.2(2) . . . . ?
C36 C37 C38 C39 -0.2(5) . . . . ?
C37 C36 C41 C40 0.4(5) . . . . ?
C37 C38 C39 C40 1.4(5) . . . . ?
C38 C39 C40 C41 -1.6(5) . . . . ?
C39 C40 C41 C36 0.8(5) . . . . ?
C41 C36 C37 C38 -0.6(5) . . . . ?
C42 C36 C37 C38 176.8(3) . . . . ?
C42 C36 C41 C40 -177.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


