# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_wt6219_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2024016'
loop_
_audit_author_name
_audit_author_address
'Caitlin Bouchey'
;Washington University in Saint Louis
United States of America
;
_audit_update_record             
;
2020-08-19 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_wt6219_0m_a         
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.24 eA-3
RESPONSE: This alert arises from a small component of disorder that was not modeled and does not impact the structure or analysis. This specific alert is due to a disordered chlorine atom in a DCM molecule.
;
_vrf_PLAT220_wt6219_0m_a         
;
PROBLEM: NonSolvent   Resd 2  C   Ueq(max)/Ueq(min) Range        6.4 Ratio
RESPONSE: This alert arises from a small component of disorder that was not modeled and does not impact the structure or analysis. This specific alert is due to a disordered t-butyl group in the ligand.
;
# Added during the CSD deposition process: Wednesday 19 August 2020 03:03 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'YP bpyLAlCl'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C38 H46 Al Cl N2 O2), 3(C H2 Cl2)'
_chemical_formula_sum            'C79 H98 Al2 Cl8 N4 O4'
_chemical_formula_weight         1505.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.1488(2)
_cell_length_b                   17.2230(4)
_cell_length_c                   25.5541(6)
_cell_angle_alpha                74.736(2)
_cell_angle_beta                 86.924(2)
_cell_angle_gamma                89.597(2)
_cell_volume                     3878.81(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    9565
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      68.60

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             1588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.014
_exptl_absorpt_coefficient_mu    3.271
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6136
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Sealed-tube
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52594
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.659
_diffrn_reflns_theta_max         68.682
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             14100
_reflns_number_gt                10110
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX 3, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Shelxle-(Rev. 860) (Huebschle, C. B. 2011)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1029P)²+16.0495P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14100
_refine_ls_number_parameters     898
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.2291
_refine_ls_wR_factor_gt          0.1941
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.85654(11) 0.36463(6) 0.40271(4) 0.0184(2) Uani 1 1 d . . . . .
C1 C 0.4399(4) 0.3748(2) 0.40837(15) 0.0132(8) Uani 1 1 d . . . . .
Al1 Al 0.69474(13) 0.35821(7) 0.46904(5) 0.0121(3) Uani 1 1 d . . . . .
N1 N 0.6369(4) 0.47534(19) 0.44992(13) 0.0116(7) Uani 1 1 d . . . . .
O1 O 0.5190(3) 0.33601(16) 0.44953(11) 0.0143(6) Uani 1 1 d . . . . .
Cl2 Cl 0.86358(12) 0.26759(6) 0.04557(4) 0.0208(2) Uani 1 1 d . . . . .
C2 C 0.3318(4) 0.3327(2) 0.38800(16) 0.0139(8) Uani 1 1 d . . . . .
Al2 Al 0.71940(13) 0.33701(7) -0.01410(5) 0.0144(3) Uani 1 1 d . . . . .
N2 N 0.8097(4) 0.3982(2) 0.52321(13) 0.0118(7) Uani 1 1 d . . . . .
O2 O 0.7076(3) 0.25985(16) 0.51220(11) 0.0149(6) Uani 1 1 d . . . . .
Cl3 Cl 0.68221(17) 0.38011(11) 0.21825(6) 0.0509(4) Uani 1 1 d . . . . .
C3 C 0.2974(4) 0.2435(2) 0.41340(17) 0.0156(8) Uani 1 1 d . . . . .
N3 N 0.8425(4) 0.4355(2) -0.05185(13) 0.0146(7) Uani 1 1 d . . . . .
O3 O 0.7503(3) 0.30182(18) -0.07273(11) 0.0169(6) Uani 1 1 d . . . . .
N4 N 0.6494(4) 0.4157(2) 0.02795(14) 0.0169(7) Uani 1 1 d . . . . .
O4 O 0.5379(3) 0.29539(18) -0.00353(11) 0.0166(6) Uani 1 1 d . . . . .
Cl4 Cl 0.7585(2) 0.23625(12) 0.30182(7) 0.0637(5) Uani 1 1 d . . . . .
C4 C 0.2569(5) 0.2271(3) 0.47475(17) 0.0193(9) Uani 1 1 d . . . . .
H4A H 0.167277 0.256156 0.480157 0.029 Uiso 1 1 calc R U . . .
H4AB H 0.336849 0.245482 0.492668 0.029 Uiso 1 1 calc R U . . .
H4AC H 0.240847 0.169235 0.490398 0.029 Uiso 1 1 calc R U . . .
Cl6 Cl 0.62111(16) 0.07956(9) 0.72784(6) 0.0462(4) Uani 1 1 d . . . . .
C6 C 0.1677(5) 0.2144(3) 0.38773(18) 0.0197(9) Uani 1 1 d . . . . .
H6A H 0.192409 0.219610 0.349157 0.030 Uiso 1 1 calc R U . . .
H6AB H 0.081620 0.247128 0.391376 0.030 Uiso 1 1 calc R U . . .
H6AC H 0.146262 0.157872 0.406254 0.030 Uiso 1 1 calc R U . . .
Cl5 Cl 0.71004(15) 0.24839(7) 0.69797(5) 0.0352(3) Uani 1 1 d . . . . .
C5 C 0.4339(5) 0.1951(3) 0.40343(17) 0.0178(9) Uani 1 1 d . . . . .
H5A H 0.452931 0.202704 0.364286 0.027 Uiso 1 1 calc R U . . .
H5AB H 0.416765 0.137805 0.421017 0.027 Uiso 1 1 calc R U . . .
H5AC H 0.518624 0.213946 0.418644 0.027 Uiso 1 1 calc R U . . .
Cl8 Cl 0.2703(4) -0.1294(2) 0.81025(12) 0.1275(12) Uani 1 1 d . . . . .
C8 C 0.2869(5) 0.4567(3) 0.31585(16) 0.0163(8) Uani 1 1 d . . . . .
Cl7 Cl 0.4080(5) -0.00930(17) 0.85029(13) 0.1408(15) Uani 1 1 d . . . . .
C7 C 0.2596(4) 0.3752(3) 0.34266(16) 0.0149(8) Uani 1 1 d . . . . .
H7 H 0.187509 0.347386 0.329007 0.018 Uiso 1 1 calc R U . . .
C9 C 0.2107(5) 0.4973(3) 0.26378(16) 0.0166(8) Uani 1 1 d . . . . .
C10 C 0.1994(5) 0.5889(3) 0.25510(17) 0.0189(9) Uani 1 1 d . . . . .
H10A H 0.297891 0.612614 0.250112 0.028 Uiso 1 1 calc R U . . .
H10B H 0.148385 0.600389 0.286906 0.028 Uiso 1 1 calc R U . . .
H10C H 0.144732 0.612036 0.222759 0.028 Uiso 1 1 calc R U . . .
C11 C 0.3013(5) 0.4812(3) 0.21528(16) 0.0207(9) Uani 1 1 d . . . . .
H11A H 0.250415 0.503172 0.181839 0.031 Uiso 1 1 calc R U . . .
H11B H 0.313632 0.423030 0.220892 0.031 Uiso 1 1 calc R U . . .
H11C H 0.397627 0.507029 0.212206 0.031 Uiso 1 1 calc R U . . .
C12 C 0.0549(5) 0.4633(3) 0.26501(16) 0.0180(9) Uani 1 1 d . . . . .
H12A H 0.003087 0.495998 0.234304 0.027 Uiso 1 1 calc R U . . .
H12B H 0.001969 0.464816 0.299111 0.027 Uiso 1 1 calc R U . . .
H12C H 0.060458 0.407635 0.262406 0.027 Uiso 1 1 calc R U . . .
C13 C 0.3854(4) 0.4971(2) 0.33830(16) 0.0149(8) Uani 1 1 d . . . . .
H13 H 0.404413 0.552502 0.321619 0.018 Uiso 1 1 calc R U . . .
C14 C 0.4585(4) 0.4588(2) 0.38520(15) 0.0131(8) Uani 1 1 d . . . . .
C15 C 0.5402(4) 0.5091(2) 0.41219(16) 0.0140(8) Uani 1 1 d . . . . .
C16 C 0.5105(5) 0.5920(3) 0.40167(17) 0.0169(8) Uani 1 1 d . . . . .
H16 H 0.438513 0.615266 0.376891 0.020 Uiso 1 1 calc R U . . .
C17 C 0.5858(5) 0.6398(3) 0.42727(17) 0.0185(9) Uani 1 1 d . . . . .
H17 H 0.568887 0.696140 0.418944 0.022 Uiso 1 1 calc R U . . .
C18 C 0.6855(5) 0.6048(3) 0.46503(16) 0.0158(8) Uani 1 1 d . . . . .
H18 H 0.739012 0.636510 0.482823 0.019 Uiso 1 1 calc R U . . .
C19 C 0.7057(5) 0.5230(2) 0.47628(16) 0.0145(8) Uani 1 1 d . . . . .
C01W C 0.3112(5) 0.1723(3) 0.00713(17) 0.0182(9) Uani 1 1 d . . . . .
C20 C 0.7997(4) 0.4785(2) 0.51901(16) 0.0133(8) Uani 1 1 d . . . . .
C21 C 0.8688(4) 0.5156(2) 0.55307(16) 0.0152(8) Uani 1 1 d . . . . .
H21 H 0.863089 0.572105 0.548203 0.018 Uiso 1 1 calc R U . . .
C22 C 0.9465(5) 0.4675(3) 0.59443(17) 0.0186(9) Uani 1 1 d . . . . .
H22 H 0.992510 0.490404 0.619352 0.022 Uiso 1 1 calc R U . . .
C24 C 0.8908(4) 0.3515(2) 0.56241(16) 0.0143(8) Uani 1 1 d . . . . .
C23 C 0.9563(5) 0.3870(3) 0.59907(16) 0.0168(8) Uani 1 1 d . . . . .
H23 H 1.008684 0.354096 0.627740 0.020 Uiso 1 1 calc R U . . .
C25 C 0.9099(4) 0.2652(3) 0.56679(16) 0.0153(8) Uani 1 1 d . . . . .
C26 C 1.0194(5) 0.2232(3) 0.59949(17) 0.0174(9) Uani 1 1 d . . . . .
H26 H 1.083165 0.252531 0.615521 0.021 Uiso 1 1 calc R U . . .
C27 C 1.0376(5) 0.1413(3) 0.60913(17) 0.0185(9) Uani 1 1 d . . . . .
C28 C 1.1462(5) 0.0957(3) 0.64974(19) 0.0228(10) Uani 1 1 d . . . . .
C29 C 1.2878(6) 0.1444(3) 0.6460(2) 0.0327(11) Uani 1 1 d . . . . .
H29A H 1.329324 0.158143 0.608539 0.049 Uiso 1 1 calc R U . . .
H29B H 1.358225 0.112259 0.670168 0.049 Uiso 1 1 calc R U . . .
H29C H 1.266305 0.193874 0.656953 0.049 Uiso 1 1 calc R U . . .
C30 C 1.1878(7) 0.0143(3) 0.6406(3) 0.0492(17) Uani 1 1 d . . . . .
H30A H 1.103549 -0.022420 0.650656 0.074 Uiso 1 1 calc R U . . .
H30B H 1.269463 -0.008080 0.662950 0.074 Uiso 1 1 calc R U . . .
H30C H 1.217103 0.021113 0.602154 0.074 Uiso 1 1 calc R U . . .
C31 C 1.0770(6) 0.0839(4) 0.7078(2) 0.0399(13) Uani 1 1 d . . . . .
H31A H 1.058038 0.136601 0.714559 0.060 Uiso 1 1 calc R U . . .
H31B H 1.144446 0.053779 0.734168 0.060 Uiso 1 1 calc R U . . .
H31C H 0.984763 0.053939 0.711460 0.060 Uiso 1 1 calc R U . . .
C32 C 0.9458(5) 0.1009(3) 0.58226(17) 0.0181(9) Uani 1 1 d . . . . .
H32 H 0.958488 0.044599 0.587506 0.022 Uiso 1 1 calc R U . . .
C33 C 0.8371(4) 0.1389(2) 0.54826(16) 0.0153(8) Uani 1 1 d . . . . .
C34 C 0.7443(5) 0.0919(3) 0.51899(17) 0.0177(9) Uani 1 1 d . . . . .
C35 C 0.7821(5) 0.0020(3) 0.5341(2) 0.0224(10) Uani 1 1 d . . . . .
H35A H 0.885756 -0.004620 0.524566 0.034 Uiso 1 1 calc R U . . .
H35B H 0.721695 -0.026059 0.514213 0.034 Uiso 1 1 calc R U . . .
H35C H 0.762921 -0.020817 0.573268 0.034 Uiso 1 1 calc R U . . .
C36 C 0.7746(5) 0.1246(3) 0.45755(17) 0.0204(9) Uani 1 1 d . . . . .
H36A H 0.708990 0.098068 0.438415 0.031 Uiso 1 1 calc R U . . .
H36B H 0.876472 0.113774 0.447956 0.031 Uiso 1 1 calc R U . . .
H36C H 0.757719 0.182741 0.446981 0.031 Uiso 1 1 calc R U . . .
C37 C 0.5807(5) 0.0974(3) 0.53577(19) 0.0215(9) Uani 1 1 d . . . . .
H37A H 0.550284 0.153812 0.525573 0.032 Uiso 1 1 calc R U . . .
H37B H 0.565697 0.075504 0.575157 0.032 Uiso 1 1 calc R U . . .
H37C H 0.522378 0.066340 0.517217 0.032 Uiso 1 1 calc R U . . .
C38 C 0.8168(4) 0.2229(2) 0.54138(16) 0.0144(8) Uani 1 1 d . . . . .
C39 C 0.8705(4) 0.3037(2) -0.10483(15) 0.0138(8) Uani 1 1 d . . . . .
C40 C 0.8970(5) 0.2400(3) -0.13018(16) 0.0161(8) Uani 1 1 d . . . . .
C41 C 0.7971(5) 0.1653(3) -0.11782(17) 0.0179(9) Uani 1 1 d . . . . .
C42 C 0.6393(5) 0.1904(3) -0.13249(18) 0.0213(9) Uani 1 1 d . . . . .
H42A H 0.638547 0.219044 -0.171081 0.032 Uiso 1 1 calc R U . . .
H42B H 0.602107 0.225761 -0.110480 0.032 Uiso 1 1 calc R U . . .
H42C H 0.576879 0.142312 -0.125250 0.032 Uiso 1 1 calc R U . . .
C43 C 0.8050(5) 0.1209(3) -0.05691(17) 0.0192(9) Uani 1 1 d . . . . .
H43A H 0.731346 0.077741 -0.047011 0.029 Uiso 1 1 calc R U . . .
H43B H 0.785949 0.159056 -0.034908 0.029 Uiso 1 1 calc R U . . .
H43C H 0.902626 0.097871 -0.050270 0.029 Uiso 1 1 calc R U . . .
C44 C 0.8443(5) 0.1050(3) -0.15055(19) 0.0244(10) Uani 1 1 d . . . . .
H44A H 0.839625 0.130866 -0.189460 0.037 Uiso 1 1 calc R U . . .
H44B H 0.778452 0.058115 -0.140429 0.037 Uiso 1 1 calc R U . . .
H44C H 0.944720 0.087532 -0.142549 0.037 Uiso 1 1 calc R U . . .
C45 C 1.0179(5) 0.2461(3) -0.16563(16) 0.0168(8) Uani 1 1 d . . . . .
H45 H 1.033069 0.204657 -0.183551 0.020 Uiso 1 1 calc R U . . .
C46 C 1.1200(4) 0.3095(3) -0.17698(16) 0.0155(8) Uani 1 1 d . . . . .
C47 C 1.2487(5) 0.3105(3) -0.21820(17) 0.0206(9) Uani 1 1 d . . . . .
C48 C 1.1909(6) 0.3359(3) -0.27551(18) 0.0289(11) Uani 1 1 d . . . . .
H48A H 1.271037 0.335151 -0.302387 0.043 Uiso 1 1 calc R U . . .
H48B H 1.150918 0.390387 -0.282216 0.043 Uiso 1 1 calc R U . . .
H48C H 1.113684 0.298379 -0.278502 0.043 Uiso 1 1 calc R U . . .
C49 C 1.3704(6) 0.3686(4) -0.2136(2) 0.0364(13) Uani 1 1 d . . . . .
H49A H 1.450538 0.367138 -0.240355 0.055 Uiso 1 1 calc R U . . .
H49B H 1.406932 0.352413 -0.176993 0.055 Uiso 1 1 calc R U . . .
H49C H 1.331489 0.423290 -0.220561 0.055 Uiso 1 1 calc R U . . .
C50 C 1.3165(5) 0.2267(3) -0.20940(19) 0.0271(10) Uani 1 1 d . . . . .
H50A H 1.245902 0.189846 -0.217882 0.041 Uiso 1 1 calc R U . . .
H50B H 1.341872 0.206724 -0.171437 0.041 Uiso 1 1 calc R U . . .
H50C H 1.405055 0.229938 -0.233241 0.041 Uiso 1 1 calc R U . . .
C51 C 1.0949(5) 0.3692(3) -0.15062(16) 0.0182(9) Uani 1 1 d . . . . .
H51 H 1.164428 0.411696 -0.156134 0.022 Uiso 1 1 calc R U . . .
C52 C 0.9701(4) 0.3695(3) -0.11588(16) 0.0153(8) Uani 1 1 d . . . . .
C53 C 0.9426(5) 0.4398(3) -0.09429(17) 0.0168(8) Uani 1 1 d . . . . .
C54 C 1.0173(5) 0.5129(3) -0.11755(17) 0.0190(9) Uani 1 1 d . . . . .
H54 H 1.085911 0.516485 -0.147351 0.023 Uiso 1 1 calc R U . . .
C55 C 0.9929(5) 0.5787(3) -0.09805(17) 0.0205(9) Uani 1 1 d . . . . .
H55 H 1.044493 0.627527 -0.114243 0.025 Uiso 1 1 calc R U . . .
C56 C 0.8928(5) 0.5743(3) -0.05465(18) 0.0215(9) Uani 1 1 d . . . . .
H56 H 0.874591 0.619362 -0.040414 0.026 Uiso 1 1 calc R U . . .
C57 C 0.8206(5) 0.5018(2) -0.03287(17) 0.0171(8) Uani 1 1 d . . . . .
C58 C 0.7137(5) 0.4890(3) 0.01416(17) 0.0169(9) Uani 1 1 d . . . . .
C59 C 0.6797(5) 0.5472(3) 0.04111(17) 0.0197(9) Uani 1 1 d . . . . .
H59 H 0.726435 0.598419 0.030425 0.024 Uiso 1 1 calc R U . . .
C60 C 0.5755(5) 0.5288(3) 0.08416(18) 0.0223(10) Uani 1 1 d . . . . .
H60 H 0.550856 0.567230 0.103853 0.027 Uiso 1 1 calc R U . . .
C61 C 0.5089(5) 0.4550(3) 0.09790(17) 0.0213(9) Uani 1 1 d . . . . .
H61 H 0.436573 0.442676 0.127004 0.026 Uiso 1 1 calc R U . . .
C62 C 0.5454(5) 0.3963(3) 0.06970(17) 0.0183(9) Uani 1 1 d . . . . .
C63 C 0.4671(5) 0.3200(3) 0.08225(17) 0.0189(9) Uani 1 1 d . . . . .
C64 C 0.3925(6) 0.2916(3) 0.13345(18) 0.0263(10) Uani 1 1 d . . . . .
H64 H 0.407635 0.318187 0.160901 0.032 Uiso 1 1 calc R U . . .
C65 C 0.2987(6) 0.2267(3) 0.14492(19) 0.0312(11) Uani 1 1 d . . . . .
C66 C 0.2282(7) 0.1934(3) 0.2026(2) 0.0394(14) Uani 1 1 d . . . . .
C67 C 0.1272(9) 0.2531(4) 0.2163(3) 0.063(2) Uani 1 1 d . . . . .
H67A H 0.177725 0.305056 0.209510 0.094 Uiso 1 1 calc R U . . .
H67B H 0.094427 0.234868 0.254749 0.094 Uiso 1 1 calc R U . . .
H67C H 0.042256 0.258988 0.193819 0.094 Uiso 1 1 calc R U . . .
C68 C 0.3527(9) 0.1816(7) 0.2445(3) 0.090(3) Uani 1 1 d . . . . .
H68A H 0.425217 0.143556 0.236504 0.134 Uiso 1 1 calc R U . . .
H68B H 0.309699 0.160488 0.281420 0.134 Uiso 1 1 calc R U . . .
H68C H 0.400477 0.233483 0.241449 0.134 Uiso 1 1 calc R U . . .
C69 C 0.1653(13) 0.1124(5) 0.2106(3) 0.090(3) Uani 1 1 d . . . . .
H69A H 0.076610 0.116111 0.190211 0.134 Uiso 1 1 calc R U . . .
H69B H 0.140672 0.088975 0.249294 0.134 Uiso 1 1 calc R U . . .
H69C H 0.236835 0.078229 0.197511 0.134 Uiso 1 1 calc R U . . .
C70 C 0.2719(5) 0.1928(3) 0.10210(19) 0.0252(10) Uani 1 1 d . . . . .
H70 H 0.199428 0.151678 0.108297 0.030 Uiso 1 1 calc R U . . .
C71 C 0.3450(5) 0.2156(3) 0.05091(17) 0.0171(9) Uani 1 1 d . . . . .
C72 C 0.2769(5) 0.2324(3) -0.04560(18) 0.0247(10) Uani 1 1 d . . . . .
H72A H 0.357883 0.271099 -0.057139 0.037 Uiso 1 1 calc R U . . .
H72B H 0.186747 0.260940 -0.040169 0.037 Uiso 1 1 calc R U . . .
H72C H 0.264038 0.203956 -0.073621 0.037 Uiso 1 1 calc R U . . .
C73 C 0.4453(5) 0.1212(3) -0.0013(2) 0.0246(10) Uani 1 1 d . . . . .
H73A H 0.425874 0.093041 -0.028983 0.037 Uiso 1 1 calc R U . . .
H73B H 0.464172 0.081717 0.032943 0.037 Uiso 1 1 calc R U . . .
H73C H 0.531110 0.156374 -0.013370 0.037 Uiso 1 1 calc R U . . .
C74 C 0.1788(5) 0.1157(3) 0.02414(19) 0.0242(10) Uani 1 1 d . . . . .
H74A H 0.092628 0.146508 0.030886 0.036 Uiso 1 1 calc R U . . .
H74B H 0.198643 0.074152 0.057368 0.036 Uiso 1 1 calc R U . . .
H74C H 0.160255 0.090148 -0.004927 0.036 Uiso 1 1 calc R U . . .
C75 C 0.4528(5) 0.2771(3) 0.04211(16) 0.0158(8) Uani 1 1 d . . . . .
C76 C 0.6839(8) 0.3330(4) 0.2888(2) 0.0483(16) Uani 1 1 d . . . . .
H76A H 0.741840 0.366404 0.306368 0.058 Uiso 1 1 calc R U . . .
H76B H 0.582494 0.329464 0.304905 0.058 Uiso 1 1 calc R U . . .
C77 C 0.6807(6) 0.1622(3) 0.6741(2) 0.0305(11) Uani 1 1 d . . . . .
H77A H 0.606174 0.174399 0.646418 0.037 Uiso 1 1 calc R U . . .
H77B H 0.772835 0.148255 0.656666 0.037 Uiso 1 1 calc R U . . .
C78 C 0.3446(10) -0.1040(5) 0.8673(3) 0.076(3) Uani 1 1 d . . . . .
H78A H 0.267656 -0.110461 0.896872 0.091 Uiso 1 1 calc R U . . .
H78B H 0.425134 -0.141299 0.880852 0.091 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Al1 2.1704(15) . ?
C1 O1 1.335(5) . ?
C1 C14 1.419(6) . ?
C1 C2 1.428(6) . ?
Al1 O2 1.768(3) . ?
Al1 O1 1.782(3) . ?
Al1 N1 2.020(3) . ?
Al1 N2 2.041(3) . ?
N1 C15 1.356(5) . ?
N1 C19 1.366(5) . ?
Cl2 Al2 2.1744(16) . ?
C2 C7 1.394(6) . ?
C2 C3 1.530(6) . ?
Al2 O3 1.767(3) . ?
Al2 O4 1.792(3) . ?
Al2 N4 2.020(4) . ?
Al2 N3 2.031(4) . ?
N2 C24 1.359(5) . ?
N2 C20 1.360(5) . ?
O2 C38 1.334(5) . ?
Cl3 C76 1.772(6) . ?
C3 C6 1.534(6) . ?
C3 C4 1.543(6) . ?
C3 C5 1.543(6) . ?
N3 C57 1.364(5) . ?
N3 C53 1.368(6) . ?
O3 C39 1.332(5) . ?
N4 C58 1.348(6) . ?
N4 C62 1.365(6) . ?
O4 C75 1.334(5) . ?
Cl4 C76 1.752(7) . ?
C4 H4A 0.9800 . ?
C4 H4AB 0.9800 . ?
C4 H4AC 0.9800 . ?
Cl6 C77 1.764(5) . ?
C6 H6A 0.9800 . ?
C6 H6AB 0.9800 . ?
C6 H6AC 0.9800 . ?
Cl5 C77 1.774(5) . ?
C5 H5A 0.9800 . ?
C5 H5AB 0.9800 . ?
C5 H5AC 0.9800 . ?
Cl8 C78 1.795(8) . ?
C8 C13 1.378(6) . ?
C8 C7 1.408(6) . ?
C8 C9 1.532(6) . ?
Cl7 C78 1.673(8) . ?
C7 H7 0.9500 . ?
C9 C10 1.538(6) . ?
C9 C11 1.539(6) . ?
C9 C12 1.541(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.409(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.470(6) . ?
C15 C16 1.410(6) . ?
C16 C17 1.386(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.473(6) . ?
C01W C72 1.514(6) . ?
C01W C74 1.531(6) . ?
C01W C73 1.544(6) . ?
C01W C71 1.544(6) . ?
C20 C21 1.387(6) . ?
C21 C22 1.386(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.362(6) . ?
C22 H22 0.9500 . ?
C24 C23 1.407(6) . ?
C24 C25 1.471(6) . ?
C23 H23 0.9500 . ?
C25 C26 1.409(6) . ?
C25 C38 1.412(6) . ?
C26 C27 1.376(6) . ?
C26 H26 0.9500 . ?
C27 C32 1.409(6) . ?
C27 C28 1.533(6) . ?
C28 C30 1.523(7) . ?
C28 C29 1.533(7) . ?
C28 C31 1.544(7) . ?
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 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.399(6) . ?
C32 H32 0.9500 . ?
C33 C38 1.422(6) . ?
C33 C34 1.527(6) . ?
C34 C36 1.533(6) . ?
C34 C35 1.537(6) . ?
C34 C37 1.543(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 C52 1.419(6) . ?
C39 C40 1.426(6) . ?
C40 C45 1.378(6) . ?
C40 C41 1.538(6) . ?
C41 C42 1.541(6) . ?
C41 C44 1.542(6) . ?
C41 C43 1.548(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.402(6) . ?
C45 H45 0.9500 . ?
C46 C51 1.382(6) . ?
C46 C47 1.535(6) . ?
C47 C49 1.530(7) . ?
C47 C50 1.534(7) . ?
C47 C48 1.536(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.409(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.473(6) . ?
C53 C54 1.406(6) . ?
C54 C55 1.366(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.386(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.383(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.479(6) . ?
C58 C59 1.382(6) . ?
C59 C60 1.388(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.366(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.416(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.453(6) . ?
C63 C64 1.410(6) . ?
C63 C75 1.424(6) . ?
C64 C65 1.372(7) . ?
C64 H64 0.9500 . ?
C65 C70 1.403(7) . ?
C65 C66 1.540(6) . ?
C66 C69 1.472(10) . ?
C66 C67 1.475(9) . ?
C66 C68 1.581(10) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.397(6) . ?
C70 H70 0.9500 . ?
C71 C75 1.418(6) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?

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 C1 C14 120.8(4) . . ?
O1 C1 C2 120.3(4) . . ?
C14 C1 C2 118.9(4) . . ?
O2 Al1 O1 91.09(14) . . ?
O2 Al1 N1 155.12(14) . . ?
O1 Al1 N1 87.75(14) . . ?
O2 Al1 N2 88.01(14) . . ?
O1 Al1 N2 146.51(14) . . ?
N1 Al1 N2 79.52(14) . . ?
O2 Al1 Cl1 105.64(11) . . ?
O1 Al1 Cl1 109.95(11) . . ?
N1 Al1 Cl1 98.08(10) . . ?
N2 Al1 Cl1 102.48(10) . . ?
C15 N1 C19 119.2(3) . . ?
C15 N1 Al1 124.7(3) . . ?
C19 N1 Al1 116.1(3) . . ?
C1 O1 Al1 130.8(3) . . ?
C7 C2 C1 117.7(4) . . ?
C7 C2 C3 120.2(4) . . ?
C1 C2 C3 122.1(4) . . ?
O3 Al2 O4 91.01(14) . . ?
O3 Al2 N4 155.36(15) . . ?
O4 Al2 N4 87.49(14) . . ?
O3 Al2 N3 88.17(14) . . ?
O4 Al2 N3 144.64(15) . . ?
N4 Al2 N3 79.10(14) . . ?
O3 Al2 Cl2 105.86(11) . . ?
O4 Al2 Cl2 111.12(11) . . ?
N4 Al2 Cl2 97.59(11) . . ?
N3 Al2 Cl2 103.06(11) . . ?
C24 N2 C20 119.2(3) . . ?
C24 N2 Al1 125.4(3) . . ?
C20 N2 Al1 115.3(3) . . ?
C38 O2 Al1 131.2(3) . . ?
C2 C3 C6 112.0(3) . . ?
C2 C3 C4 111.1(3) . . ?
C6 C3 C4 106.9(3) . . ?
C2 C3 C5 107.8(3) . . ?
C6 C3 C5 108.3(3) . . ?
C4 C3 C5 110.7(3) . . ?
C57 N3 C53 118.8(4) . . ?
C57 N3 Al2 116.0(3) . . ?
C53 N3 Al2 125.2(3) . . ?
C39 O3 Al2 130.6(3) . . ?
C58 N4 C62 120.4(4) . . ?
C58 N4 Al2 116.9(3) . . ?
C62 N4 Al2 122.7(3) . . ?
C75 O4 Al2 128.4(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4AB 109.5 . . ?
H4A C4 H4AB 109.5 . . ?
C3 C4 H4AC 109.5 . . ?
H4A C4 H4AC 109.5 . . ?
H4AB C4 H4AC 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6AB 109.5 . . ?
H6A C6 H6AB 109.5 . . ?
C3 C6 H6AC 109.5 . . ?
H6A C6 H6AC 109.5 . . ?
H6AB C6 H6AC 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5AB 109.5 . . ?
H5A C5 H5AB 109.5 . . ?
C3 C5 H5AC 109.5 . . ?
H5A C5 H5AC 109.5 . . ?
H5AB C5 H5AC 109.5 . . ?
C13 C8 C7 117.0(4) . . ?
C13 C8 C9 122.2(4) . . ?
C7 C8 C9 120.8(4) . . ?
C2 C7 C8 124.0(4) . . ?
C2 C7 H7 118.0 . . ?
C8 C7 H7 118.0 . . ?
C8 C9 C10 112.1(3) . . ?
C8 C9 C11 108.3(3) . . ?
C10 C9 C11 108.3(3) . . ?
C8 C9 C12 111.1(3) . . ?
C10 C9 C12 108.0(3) . . ?
C11 C9 C12 109.1(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 C14 122.0(4) . . ?
C8 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C1 119.8(4) . . ?
C13 C14 C15 118.3(4) . . ?
C1 C14 C15 121.5(4) . . ?
N1 C15 C16 119.5(4) . . ?
N1 C15 C14 120.5(4) . . ?
C16 C15 C14 119.8(4) . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 118.5(4) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
N1 C19 C18 123.0(4) . . ?
N1 C19 C20 114.0(3) . . ?
C18 C19 C20 123.0(4) . . ?
C72 C01W C74 107.0(4) . . ?
C72 C01W C73 110.7(4) . . ?
C74 C01W C73 107.9(4) . . ?
C72 C01W C71 110.8(4) . . ?
C74 C01W C71 112.1(3) . . ?
C73 C01W C71 108.2(3) . . ?
N2 C20 C21 123.0(4) . . ?
N2 C20 C19 114.7(3) . . ?
C21 C20 C19 122.2(4) . . ?
C22 C21 C20 117.8(4) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
N2 C24 C23 118.8(4) . . ?
N2 C24 C25 121.0(4) . . ?
C23 C24 C25 120.2(4) . . ?
C22 C23 C24 121.6(4) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C26 C25 C38 119.5(4) . . ?
C26 C25 C24 118.8(4) . . ?
C38 C25 C24 121.6(4) . . ?
C27 C26 C25 122.6(4) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C26 C27 C32 116.8(4) . . ?
C26 C27 C28 121.6(4) . . ?
C32 C27 C28 121.6(4) . . ?
C30 C28 C27 112.6(4) . . ?
C30 C28 C29 107.6(4) . . ?
C27 C28 C29 111.0(4) . . ?
C30 C28 C31 109.8(5) . . ?
C27 C28 C31 108.6(4) . . ?
C29 C28 C31 107.1(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C27 123.7(4) . . ?
C33 C32 H32 118.2 . . ?
C27 C32 H32 118.2 . . ?
C32 C33 C38 117.9(4) . . ?
C32 C33 C34 121.0(4) . . ?
C38 C33 C34 121.1(4) . . ?
C33 C34 C36 109.0(3) . . ?
C33 C34 C35 111.7(3) . . ?
C36 C34 C35 107.5(4) . . ?
C33 C34 C37 110.2(3) . . ?
C36 C34 C37 111.9(4) . . ?
C35 C34 C37 106.4(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C38 C25 121.2(4) . . ?
O2 C38 C33 119.3(4) . . ?
C25 C38 C33 119.4(4) . . ?
O3 C39 C52 121.1(4) . . ?
O3 C39 C40 119.5(4) . . ?
C52 C39 C40 119.3(4) . . ?
C45 C40 C39 118.1(4) . . ?
C45 C40 C41 120.1(4) . . ?
C39 C40 C41 121.8(4) . . ?
C40 C41 C42 110.0(4) . . ?
C40 C41 C44 113.0(4) . . ?
C42 C41 C44 106.7(4) . . ?
C40 C41 C43 108.3(3) . . ?
C42 C41 C43 111.6(4) . . ?
C44 C41 C43 107.1(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 C46 124.3(4) . . ?
C40 C45 H45 117.9 . . ?
C46 C45 H45 117.9 . . ?
C51 C46 C45 116.7(4) . . ?
C51 C46 C47 123.8(4) . . ?
C45 C46 C47 119.5(4) . . ?
C49 C47 C50 107.4(4) . . ?
C49 C47 C46 112.1(4) . . ?
C50 C47 C46 110.8(4) . . ?
C49 C47 C48 109.6(4) . . ?
C50 C47 C48 108.7(4) . . ?
C46 C47 C48 108.3(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 C52 122.5(4) . . ?
C46 C51 H51 118.8 . . ?
C52 C51 H51 118.8 . . ?
C51 C52 C39 119.0(4) . . ?
C51 C52 C53 119.2(4) . . ?
C39 C52 C53 121.7(4) . . ?
N3 C53 C54 119.0(4) . . ?
N3 C53 C52 120.5(4) . . ?
C54 C53 C52 120.4(4) . . ?
C55 C54 C53 121.2(4) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C54 C55 C56 120.0(4) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C57 C56 C55 117.4(4) . . ?
C57 C56 H56 121.3 . . ?
C55 C56 H56 121.3 . . ?
N3 C57 C56 123.6(4) . . ?
N3 C57 C58 113.8(4) . . ?
C56 C57 C58 122.6(4) . . ?
N4 C58 C59 122.6(4) . . ?
N4 C58 C57 114.0(4) . . ?
C59 C58 C57 123.4(4) . . ?
C58 C59 C60 118.3(4) . . ?
C58 C59 H59 120.8 . . ?
C60 C59 H59 120.8 . . ?
C61 C60 C59 119.3(4) . . ?
C61 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
C60 C61 C62 121.4(4) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 H61 119.3 . . ?
N4 C62 C61 118.0(4) . . ?
N4 C62 C63 120.9(4) . . ?
C61 C62 C63 120.9(4) . . ?
C64 C63 C75 119.3(4) . . ?
C64 C63 C62 119.4(4) . . ?
C75 C63 C62 121.1(4) . . ?
C65 C64 C63 122.2(4) . . ?
C65 C64 H64 118.9 . . ?
C63 C64 H64 118.9 . . ?
C64 C65 C70 116.9(4) . . ?
C64 C65 C66 120.7(4) . . ?
C70 C65 C66 122.4(5) . . ?
C69 C66 C67 115.1(7) . . ?
C69 C66 C65 112.2(5) . . ?
C67 C66 C65 110.2(5) . . ?
C69 C66 C68 104.6(7) . . ?
C67 C66 C68 105.8(6) . . ?
C65 C66 C68 108.4(5) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C65 124.2(5) . . ?
C71 C70 H70 117.9 . . ?
C65 C70 H70 117.9 . . ?
C70 C71 C75 117.4(4) . . ?
C70 C71 C01W 120.1(4) . . ?
C75 C71 C01W 122.4(4) . . ?
C01W C72 H72A 109.5 . . ?
C01W C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C01W C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C01W C73 H73A 109.5 . . ?
C01W C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C01W C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C01W C74 H74A 109.5 . . ?
C01W C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C01W C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O4 C75 C71 120.4(4) . . ?
O4 C75 C63 120.5(4) . . ?
C71 C75 C63 119.1(4) . . ?
Cl4 C76 Cl3 112.0(3) . . ?
Cl4 C76 H76A 109.2 . . ?
Cl3 C76 H76A 109.2 . . ?
Cl4 C76 H76B 109.2 . . ?
Cl3 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
Cl6 C77 Cl5 111.0(3) . . ?
Cl6 C77 H77A 109.4 . . ?
Cl5 C77 H77A 109.4 . . ?
Cl6 C77 H77B 109.4 . . ?
Cl5 C77 H77B 109.4 . . ?
H77A C77 H77B 108.0 . . ?
Cl7 C78 Cl8 111.3(4) . . ?
Cl7 C78 H78A 109.4 . . ?
Cl8 C78 H78A 109.4 . . ?
Cl7 C78 H78B 109.4 . . ?
Cl8 C78 H78B 109.4 . . ?
H78A C78 H78B 108.0 . . ?

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
C14 C1 O1 Al1 -26.0(5) . . . . ?
C2 C1 O1 Al1 155.9(3) . . . . ?
O2 Al1 O1 C1 -165.1(3) . . . . ?
N1 Al1 O1 C1 39.8(3) . . . . ?
N2 Al1 O1 C1 106.9(4) . . . . ?
Cl1 Al1 O1 C1 -58.0(3) . . . . ?
O1 C1 C2 C7 -175.8(3) . . . . ?
C14 C1 C2 C7 6.1(5) . . . . ?
O1 C1 C2 C3 2.6(6) . . . . ?
C14 C1 C2 C3 -175.6(3) . . . . ?
O1 Al1 O2 C38 174.9(3) . . . . ?
N1 Al1 O2 C38 -98.1(5) . . . . ?
N2 Al1 O2 C38 -38.6(3) . . . . ?
Cl1 Al1 O2 C38 63.8(3) . . . . ?
C7 C2 C3 C6 -7.1(5) . . . . ?
C1 C2 C3 C6 174.6(4) . . . . ?
C7 C2 C3 C4 -126.6(4) . . . . ?
C1 C2 C3 C4 55.1(5) . . . . ?
C7 C2 C3 C5 112.0(4) . . . . ?
C1 C2 C3 C5 -66.3(5) . . . . ?
O4 Al2 O3 C39 -175.0(4) . . . . ?
N4 Al2 O3 C39 98.8(5) . . . . ?
N3 Al2 O3 C39 40.4(4) . . . . ?
Cl2 Al2 O3 C39 -62.7(4) . . . . ?
O3 Al2 O4 C75 159.5(3) . . . . ?
N4 Al2 O4 C75 -45.2(3) . . . . ?
N3 Al2 O4 C75 -112.3(4) . . . . ?
Cl2 Al2 O4 C75 52.0(4) . . . . ?
C1 C2 C7 C8 0.1(6) . . . . ?
C3 C2 C7 C8 -178.3(4) . . . . ?
C13 C8 C7 C2 -3.9(6) . . . . ?
C9 C8 C7 C2 175.5(4) . . . . ?
C13 C8 C9 C10 -25.8(5) . . . . ?
C7 C8 C9 C10 154.8(4) . . . . ?
C13 C8 C9 C11 93.5(5) . . . . ?
C7 C8 C9 C11 -85.8(5) . . . . ?
C13 C8 C9 C12 -146.8(4) . . . . ?
C7 C8 C9 C12 33.9(5) . . . . ?
C7 C8 C13 C14 1.4(6) . . . . ?
C9 C8 C13 C14 -178.0(4) . . . . ?
C8 C13 C14 C1 4.7(6) . . . . ?
C8 C13 C14 C15 -168.9(4) . . . . ?
O1 C1 C14 C13 173.4(3) . . . . ?
C2 C1 C14 C13 -8.4(6) . . . . ?
O1 C1 C14 C15 -13.3(6) . . . . ?
C2 C1 C14 C15 164.9(4) . . . . ?
C19 N1 C15 C16 -1.2(5) . . . . ?
Al1 N1 C15 C16 -178.9(3) . . . . ?
C19 N1 C15 C14 -176.7(3) . . . . ?
Al1 N1 C15 C14 5.6(5) . . . . ?
C13 C14 C15 N1 -165.9(4) . . . . ?
C1 C14 C15 N1 20.7(6) . . . . ?
C13 C14 C15 C16 18.6(6) . . . . ?
C1 C14 C15 C16 -154.9(4) . . . . ?
N1 C15 C16 C17 3.8(6) . . . . ?
C14 C15 C16 C17 179.4(4) . . . . ?
C15 C16 C17 C18 -2.9(6) . . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C15 N1 C19 C18 -2.4(6) . . . . ?
Al1 N1 C19 C18 175.5(3) . . . . ?
C15 N1 C19 C20 175.7(3) . . . . ?
Al1 N1 C19 C20 -6.4(4) . . . . ?
C17 C18 C19 N1 3.3(6) . . . . ?
C17 C18 C19 C20 -174.7(4) . . . . ?
C24 N2 C20 C21 0.1(6) . . . . ?
Al1 N2 C20 C21 179.0(3) . . . . ?
C24 N2 C20 C19 -178.2(3) . . . . ?
Al1 N2 C20 C19 0.7(4) . . . . ?
N1 C19 C20 N2 3.7(5) . . . . ?
C18 C19 C20 N2 -178.2(4) . . . . ?
N1 C19 C20 C21 -174.6(4) . . . . ?
C18 C19 C20 C21 3.5(6) . . . . ?
N2 C20 C21 C22 -2.6(6) . . . . ?
C19 C20 C21 C22 175.5(4) . . . . ?
C20 C21 C22 C23 2.2(6) . . . . ?
C20 N2 C24 C23 2.9(5) . . . . ?
Al1 N2 C24 C23 -175.9(3) . . . . ?
C20 N2 C24 C25 -177.2(4) . . . . ?
Al1 N2 C24 C25 4.0(5) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
N2 C24 C23 C22 -3.3(6) . . . . ?
C25 C24 C23 C22 176.8(4) . . . . ?
N2 C24 C25 C26 166.0(4) . . . . ?
C23 C24 C25 C26 -14.1(6) . . . . ?
N2 C24 C25 C38 -17.3(6) . . . . ?
C23 C24 C25 C38 162.6(4) . . . . ?
C38 C25 C26 C27 -1.8(6) . . . . ?
C24 C25 C26 C27 175.0(4) . . . . ?
C25 C26 C27 C32 3.3(6) . . . . ?
C25 C26 C27 C28 -173.2(4) . . . . ?
C26 C27 C28 C30 -160.4(5) . . . . ?
C32 C27 C28 C30 23.3(7) . . . . ?
C26 C27 C28 C29 -39.7(6) . . . . ?
C32 C27 C28 C29 144.0(4) . . . . ?
C26 C27 C28 C31 77.8(5) . . . . ?
C32 C27 C28 C31 -98.5(5) . . . . ?
C26 C27 C32 C33 -1.8(6) . . . . ?
C28 C27 C32 C33 174.7(4) . . . . ?
C27 C32 C33 C38 -1.2(6) . . . . ?
C27 C32 C33 C34 178.2(4) . . . . ?
C32 C33 C34 C36 -116.1(4) . . . . ?
C38 C33 C34 C36 63.2(5) . . . . ?
C32 C33 C34 C35 2.6(6) . . . . ?
C38 C33 C34 C35 -178.1(4) . . . . ?
C32 C33 C34 C37 120.7(4) . . . . ?
C38 C33 C34 C37 -60.0(5) . . . . ?
Al1 O2 C38 C25 36.0(5) . . . . ?
Al1 O2 C38 C33 -145.8(3) . . . . ?
C26 C25 C38 O2 176.8(4) . . . . ?
C24 C25 C38 O2 0.2(6) . . . . ?
C26 C25 C38 C33 -1.4(6) . . . . ?
C24 C25 C38 C33 -178.0(4) . . . . ?
C32 C33 C38 O2 -175.5(4) . . . . ?
C34 C33 C38 O2 5.1(6) . . . . ?
C32 C33 C38 C25 2.7(6) . . . . ?
C34 C33 C38 C25 -176.6(4) . . . . ?
Al2 O3 C39 C52 -35.2(6) . . . . ?
Al2 O3 C39 C40 147.2(3) . . . . ?
O3 C39 C40 C45 176.3(4) . . . . ?
C52 C39 C40 C45 -1.4(6) . . . . ?
O3 C39 C40 C41 -5.2(6) . . . . ?
C52 C39 C40 C41 177.1(4) . . . . ?
C45 C40 C41 C42 -121.8(4) . . . . ?
C39 C40 C41 C42 59.7(5) . . . . ?
C45 C40 C41 C44 -2.6(6) . . . . ?
C39 C40 C41 C44 178.9(4) . . . . ?
C45 C40 C41 C43 115.9(4) . . . . ?
C39 C40 C41 C43 -62.6(5) . . . . ?
C39 C40 C45 C46 2.5(6) . . . . ?
C41 C40 C45 C46 -176.1(4) . . . . ?
C40 C45 C46 C51 -0.4(6) . . . . ?
C40 C45 C46 C47 -178.7(4) . . . . ?
C51 C46 C47 C49 18.2(6) . . . . ?
C45 C46 C47 C49 -163.6(4) . . . . ?
C51 C46 C47 C50 138.1(4) . . . . ?
C45 C46 C47 C50 -43.6(5) . . . . ?
C51 C46 C47 C48 -102.8(5) . . . . ?
C45 C46 C47 C48 75.5(5) . . . . ?
C45 C46 C51 C52 -2.9(6) . . . . ?
C47 C46 C51 C52 175.4(4) . . . . ?
C46 C51 C52 C39 3.8(6) . . . . ?
C46 C51 C52 C53 -173.0(4) . . . . ?
O3 C39 C52 C51 -179.2(4) . . . . ?
C40 C39 C52 C51 -1.6(6) . . . . ?
O3 C39 C52 C53 -2.5(6) . . . . ?
C40 C39 C52 C53 175.2(4) . . . . ?
C57 N3 C53 C54 -1.2(6) . . . . ?
Al2 N3 C53 C54 178.2(3) . . . . ?
C57 N3 C53 C52 179.7(4) . . . . ?
Al2 N3 C53 C52 -0.9(5) . . . . ?
C51 C52 C53 N3 -165.7(4) . . . . ?
C39 C52 C53 N3 17.5(6) . . . . ?
C51 C52 C53 C54 15.2(6) . . . . ?
C39 C52 C53 C54 -161.5(4) . . . . ?
N3 C53 C54 C55 0.8(6) . . . . ?
C52 C53 C54 C55 179.9(4) . . . . ?
C53 C54 C55 C56 -0.1(7) . . . . ?
C54 C55 C56 C57 -0.2(6) . . . . ?
C53 N3 C57 C56 0.9(6) . . . . ?
Al2 N3 C57 C56 -178.6(3) . . . . ?
C53 N3 C57 C58 -178.1(3) . . . . ?
Al2 N3 C57 C58 2.5(5) . . . . ?
C55 C56 C57 N3 -0.1(6) . . . . ?
C55 C56 C57 C58 178.7(4) . . . . ?
C62 N4 C58 C59 0.5(6) . . . . ?
Al2 N4 C58 C59 -177.5(3) . . . . ?
C62 N4 C58 C57 -178.2(4) . . . . ?
Al2 N4 C58 C57 3.8(5) . . . . ?
N3 C57 C58 N4 -4.1(5) . . . . ?
C56 C57 C58 N4 177.0(4) . . . . ?
N3 C57 C58 C59 177.3(4) . . . . ?
C56 C57 C58 C59 -1.7(7) . . . . ?
N4 C58 C59 C60 0.3(6) . . . . ?
C57 C58 C59 C60 178.8(4) . . . . ?
C58 C59 C60 C61 -1.0(7) . . . . ?
C59 C60 C61 C62 1.0(7) . . . . ?
C58 N4 C62 C61 -0.5(6) . . . . ?
Al2 N4 C62 C61 177.4(3) . . . . ?
C58 N4 C62 C63 175.1(4) . . . . ?
Al2 N4 C62 C63 -7.0(6) . . . . ?
C60 C61 C62 N4 -0.2(6) . . . . ?
C60 C61 C62 C63 -175.8(4) . . . . ?
N4 C62 C63 C64 162.2(4) . . . . ?
C61 C62 C63 C64 -22.3(6) . . . . ?
N4 C62 C63 C75 -23.7(6) . . . . ?
C61 C62 C63 C75 151.8(4) . . . . ?
C75 C63 C64 C65 -4.3(7) . . . . ?
C62 C63 C64 C65 169.9(5) . . . . ?
C63 C64 C65 C70 -4.3(8) . . . . ?
C63 C64 C65 C66 175.3(5) . . . . ?
C64 C65 C66 C69 -164.3(7) . . . . ?
C70 C65 C66 C69 15.3(9) . . . . ?
C64 C65 C66 C67 66.1(8) . . . . ?
C70 C65 C66 C67 -114.3(7) . . . . ?
C64 C65 C66 C68 -49.3(8) . . . . ?
C70 C65 C66 C68 130.3(7) . . . . ?
C64 C65 C70 C71 6.6(8) . . . . ?
C66 C65 C70 C71 -173.0(5) . . . . ?
C65 C70 C71 C75 -0.1(7) . . . . ?
C65 C70 C71 C01W 177.8(5) . . . . ?
C72 C01W C71 C70 128.5(4) . . . . ?
C74 C01W C71 C70 9.0(6) . . . . ?
C73 C01W C71 C70 -110.0(5) . . . . ?
C72 C01W C71 C75 -53.8(5) . . . . ?
C74 C01W C71 C75 -173.3(4) . . . . ?
C73 C01W C71 C75 67.8(5) . . . . ?
Al2 O4 C75 C71 -152.6(3) . . . . ?
Al2 O4 C75 C63 28.5(6) . . . . ?
C70 C71 C75 O4 172.4(4) . . . . ?
C01W C71 C75 O4 -5.4(6) . . . . ?
C70 C71 C75 C63 -8.7(6) . . . . ?
C01W C71 C75 C63 173.5(4) . . . . ?
C64 C63 C75 O4 -170.2(4) . . . . ?
C62 C63 C75 O4 15.7(6) . . . . ?
C64 C63 C75 C71 10.9(6) . . . . ?
C62 C63 C75 C71 -163.2(4) . . . . ?

_refine_diff_density_max         2.237
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.120



####################################################################### 
# 
# 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_wt18419_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2024019'
loop_
_audit_author_name
_audit_author_address
'Caitlin Bouchey'
;Washington University in Saint Louis
United States of America
;
_audit_update_record             
;
2020-08-19 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_wt18419_0m_a        
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: This was the only crystal that we were able to mount and collect data
;
_vrf_PLAT020_wt18419_0m_a        
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.274 Report
RESPONSE: This was the only crystal that we were able to mount and collect data
;
_vrf_PLAT084_wt18419_0m_a        
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.48 Report
RESPONSE: This was the only crystal that we were able to mount and collect data
;
_vrf_PLAT026_wt18419_0m_a        
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        30% Check
RESPONSE: This was the only crystal that we were able to mount and collect data on despite  our efforts. The crystal did not produce high quality data; however, we were highly interested in the connectivity and we have only analyzed this structure to that extent.
;
_vrf_PLAT082_wt18419_0m_a        
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: This was the only crystal that we were able to mount and collect data on despite  our efforts. The crystal did not produce high quality data; however, we were highly interested in the connectivity and we have only analyzed this structure to that extent.
;
_vrf_PLAT340_wt18419_0m_a        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01782 Ang.
RESPONSE: This was the only crystal that we were able to mount and collect data on despite  our efforts. The crystal did not produce high quality data; however, we were highly interested in the connectivity and we have only analyzed this structure to that extent.
;
_vrf_PLAT922_wt18419_0m_a        
;
PROBLEM: wR2 in the CIF and FCF Differ by ...............    -0.0123 Check
RESPONSE: This was the only crystal that we were able to mount and collect data on despite  our efforts. The crystal did not produce high quality data; however, we were highly interested in the connectivity and we have only analyzed this structure to that extent.
;
_vrf_PLAT927_wt18419_0m_a        
;
PROBLEM: Reported and Calculated  wR2 Differ by .........     0.0109 Check
RESPONSE: This was the only crystal that we were able to mount and collect data on despite  our efforts. The crystal did not produce high quality data; however, we were highly interested in the connectivity and we have only analyzed this structure to that extent.
;
_vrf_SHFSU01_wt18419_0m_a        
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.05
RESPONSE: This was the only crystal that we were able to mount and collect data
;
_vrf_PLAT080_wt18419_0m_a        
;
PROBLEM: Maximum Shift/Error ............................       0.09 Why ?
RESPONSE: This was the only crystal that we were able to mount and collect data
;
_vrf_PLAT234_wt18419_0m_a        
;
PROBLEM: Large Hirshfeld Difference C1       --C14      .       0.17 Ang.
RESPONSE: This was the only crystal that we were able to mount and collect data
;
_vrf_PLAT234_wt18419_0m_a_2      
;
PROBLEM: Large Hirshfeld Difference C9       --C12      .       0.16 Ang.
RESPONSE: This was the only crystal that we were able to mount and collect data
;
_vrf_PLAT234_wt18419_0m_a_3      
;
PROBLEM: Large Hirshfeld Difference C28      --C30      .       0.18 Ang.
RESPONSE: This was the only crystal that we were able to mount and collect data
;
_vrf_PLAT234_wt18419_0m_a_4      
;
PROBLEM: Large Hirshfeld Difference C48      --C50      .       0.22 Ang.
RESPONSE: This was the only crystal that we were able to mount and collect data
;
_vrf_PLAT242_wt18419_0m_a        
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C28 Check
RESPONSE: This was the only crystal that we were able to mount and collect data
;
_vrf_PLAT244_wt18419_0m_a        
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of        C51 Check
RESPONSE: This was the only crystal that we were able to mount and collect data
;
_vrf_PLAT244_wt18419_0m_a_2      
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of        C52 Check
RESPONSE: This was the only crystal that we were able to mount and collect data
;
_vrf_PLAT260_wt18419_0m_a        
;
PROBLEM: Large Average Ueq of Residue Including       Al1      0.134 Check
RESPONSE: This was the only crystal that we were able to mount and collect data
;
_vrf_PLAT260_wt18419_0m_a_2      
;
PROBLEM: Large Average Ueq of Residue Including       Cl1      0.158 Check
RESPONSE: This was the only crystal that we were able to mount and collect data
;
_vrf_PLAT260_wt18419_0m_a_3      
;
PROBLEM: Large Average Ueq of Residue Including       Cl4      0.204 Check
RESPONSE: This was the only crystal that we were able to mount and collect data
;
_vrf_PLAT906_wt18419_0m_a        
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.985 Check
RESPONSE: This was the only crystal that we were able to mount and collect data
;
_vrf_PLAT911_wt18419_0m_a        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         89 Report
RESPONSE: This was the only crystal that we were able to mount and collect data
;
_vrf_PLAT913_wt18419_0m_a        
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....         56 Note
RESPONSE: This was the only crystal that we were able to mount and collect data
;
_vrf_PLAT921_wt18419_0m_a        
;
PROBLEM: R1  in the CIF and FCF Differ by ...............     0.0011 Check
RESPONSE: This was the only crystal that we were able to mount and collect data
;
_vrf_PLAT923_wt18419_0m_a        
;
PROBLEM: S    Values in the CIF and FCF Differ by .......     -0.046 Check
RESPONSE: This was the only crystal that we were able to mount and collect data
;
_vrf_PLAT926_wt18419_0m_a        
;
PROBLEM: Reported and Calculated   R1 Differ by .........     0.0047 Check
RESPONSE: This was the only crystal that we were able to mount and collect data
;
_vrf_PLAT977_wt18419_0m_a        
;
PROBLEM: Check Negative Difference Density on H50B             -0.37 eA-3
RESPONSE: This was the only crystal that we were able to mount and collect data
;
# Added during the CSD deposition process: Wednesday 19 August 2020 03:03 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            YP_bpyLAloCPMAOiPr
_chemical_melting_point          ?
_chemical_formula_moiety         'Al C50 H61 N2 O6, 2(C H Cl3)'
_chemical_formula_sum            'C52 H63 Al Cl6 N2 O6'
_chemical_formula_weight         1051.72

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.5620(18)
_cell_length_b                   13.8874(16)
_cell_length_c                   15.489(3)
_cell_angle_alpha                99.761(10)
_cell_angle_beta                 94.142(11)
_cell_angle_gamma                108.246(11)
_cell_volume                     2705.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3260
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      73.85

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   0.5002
_exptl_transmission_factor_max   0.7538
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.014
_exptl_absorpt_coefficient_mu    3.440
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39179
_diffrn_reflns_av_unetI/netI     0.2256
_diffrn_reflns_av_R_equivalents  0.2738
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.921
_diffrn_reflns_theta_max         75.602
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             10859
_reflns_number_gt                3204
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX 3, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Shelxle-(Rev. 860) (Huebschle, C. B., 2011)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10859
_refine_ls_number_parameters     620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2895
_refine_ls_R_factor_gt           0.1583
_refine_ls_wR_factor_ref         0.4757
_refine_ls_wR_factor_gt          0.3909
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.001

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 0.3774(3) 0.0671(2) 0.6466(2) 0.1186(14) Uani 1 1 d . . . . .
Cl1 Cl 0.7456(3) 0.6154(3) 0.7022(3) 0.1596(17) Uani 1 1 d . . . . .
C1 C 0.4263(9) -0.0752(7) 0.7343(7) 0.120(3) Uani 1 1 d . . . . .
N1 N 0.5241(6) 0.0736(5) 0.6284(6) 0.111(2) Uani 1 1 d . . . . .
O1 O 0.3617(5) -0.0562(4) 0.6757(5) 0.114(2) Uani 1 1 d . . . . .
Cl2 Cl 0.5922(3) 0.4786(3) 0.5604(3) 0.1651(17) Uani 1 1 d . . . . .
C2 C 0.3888(8) -0.1523(7) 0.7845(8) 0.119(3) Uani 1 1 d . . . . .
N2 N 0.4017(6) 0.1470(5) 0.5468(6) 0.111(2) Uani 1 1 d . . . . .
O2 O 0.2413(6) 0.0355(5) 0.6146(6) 0.126(2) Uani 1 1 d . . . . .
Cl3 Cl 0.7520(3) 0.4102(3) 0.6382(3) 0.1731(19) Uani 1 1 d . . . . .
C3 C 0.2748(8) -0.2231(8) 0.7672(9) 0.121(3) Uani 1 1 d . . . . .
O3 O 0.4005(6) 0.1609(5) 0.7443(5) 0.127(2) Uani 1 1 d . . . . .
C4 C 0.2424(10) -0.2793(8) 0.6728(10) 0.137(4) Uani 1 1 d . . . . .
H4A H 0.246523 -0.229149 0.634469 0.205 Uiso 1 1 calc R U . . .
H4AB H 0.170299 -0.326872 0.665713 0.205 Uiso 1 1 calc R U . . .
H4AC H 0.289261 -0.318646 0.656347 0.205 Uiso 1 1 calc R U . . .
O4 O 0.5245(7) 0.3046(6) 0.7250(6) 0.138(3) Uani 1 1 d . . . . .
Cl4 Cl 0.9702(4) 0.6234(4) 0.8717(5) 0.210(2) Uani 1 1 d . . . . .
C6 C 0.2534(10) -0.3081(9) 0.8258(10) 0.140(4) Uani 1 1 d . . . . .
H6A H 0.177924 -0.345257 0.819382 0.209 Uiso 1 1 calc R U . . .
H6AB H 0.278969 -0.274767 0.887937 0.209 Uiso 1 1 calc R U . . .
H6AC H 0.289912 -0.357037 0.806558 0.209 Uiso 1 1 calc R U . . .
O6 O 0.6190(8) 0.3678(6) 0.9093(6) 0.152(3) Uani 1 1 d . . . . .
Cl6 Cl 0.9246(4) 0.8122(4) 0.8669(4) 0.204(2) Uani 1 1 d . . . . .
C5 C 0.2049(9) -0.1587(9) 0.7924(10) 0.136(4) Uani 1 1 d . . . . .
H5A H 0.221036 -0.100100 0.762237 0.204 Uiso 1 1 calc R U . . .
H5AB H 0.217309 -0.132830 0.856476 0.204 Uiso 1 1 calc R U . . .
H5AC H 0.131284 -0.201771 0.774603 0.204 Uiso 1 1 calc R U . . .
O5 O 0.6441(8) 0.5234(6) 0.8708(6) 0.148(3) Uani 1 1 d . . . . .
Cl5 Cl 0.9218(6) 0.7358(5) 1.0291(5) 0.226(3) Uani 1 1 d . . . . .
C9 C 0.6362(11) -0.1101(9) 0.9479(9) 0.134(4) Uani 1 1 d . . . . .
C8 C 0.5672(10) -0.0999(8) 0.8702(8) 0.128(3) Uani 1 1 d . . . . .
C7 C 0.4609(9) -0.1619(8) 0.8505(8) 0.121(3) Uani 1 1 d . . . . .
H7 H 0.435876 -0.213928 0.883803 0.145 Uiso 1 1 calc R U . . .
C10 C 0.6443(10) -0.2200(8) 0.9318(9) 0.137(4) Uani 1 1 d . . . . .
H10A H 0.574891 -0.270908 0.930133 0.205 Uiso 1 1 calc R U . . .
H10B H 0.692515 -0.225069 0.979712 0.205 Uiso 1 1 calc R U . . .
H10C H 0.670590 -0.233710 0.875293 0.205 Uiso 1 1 calc R U . . .
C11 C 0.5895(12) -0.0951(10) 1.0344(9) 0.147(4) Uani 1 1 d . . . . .
H11A H 0.596497 -0.021957 1.053272 0.220 Uiso 1 1 calc R U . . .
H11B H 0.626967 -0.116295 1.080230 0.220 Uiso 1 1 calc R U . . .
H11C H 0.515237 -0.137370 1.025123 0.220 Uiso 1 1 calc R U . . .
C13 C 0.6036(9) -0.0334(7) 0.8135(8) 0.123(3) Uani 1 1 d . . . . .
H13 H 0.676191 0.005332 0.820975 0.147 Uiso 1 1 calc R U . . .
C12 C 0.7494(11) -0.0312(9) 0.9597(9) 0.141(4) Uani 1 1 d . . . . .
H12A H 0.784663 -0.048752 0.909312 0.212 Uiso 1 1 calc R U . . .
H12B H 0.788684 -0.033986 1.014390 0.212 Uiso 1 1 calc R U . . .
H12C H 0.746122 0.038810 0.962987 0.212 Uiso 1 1 calc R U . . .
C16 C 0.6820(8) 0.0396(8) 0.6597(8) 0.122(3) Uani 1 1 d . . . . .
H16 H 0.720955 0.008529 0.692546 0.147 Uiso 1 1 calc R U . . .
C15 C 0.5829(9) 0.0353(7) 0.6799(8) 0.123(3) Uani 1 1 d . . . . .
C14 C 0.5376(8) -0.0213(7) 0.7458(7) 0.115(3) Uani 1 1 d . . . . .
C17 C 0.7263(9) 0.0871(8) 0.5937(9) 0.128(3) Uani 1 1 d . . . . .
H17 H 0.795543 0.091869 0.582778 0.154 Uiso 1 1 calc R U . . .
C18 C 0.6650(9) 0.1283(7) 0.5434(8) 0.122(3) Uani 1 1 d . . . . .
H18 H 0.691438 0.160429 0.496561 0.146 Uiso 1 1 calc R U . . .
C19 C 0.5654(8) 0.1212(6) 0.5634(7) 0.113(3) Uani 1 1 d . . . . .
C20 C 0.4940(8) 0.1599(7) 0.5160(8) 0.115(3) Uani 1 1 d . . . . .
C21 C 0.5171(8) 0.2061(7) 0.4439(8) 0.117(3) Uani 1 1 d . . . . .
H21 H 0.583001 0.215607 0.423112 0.141 Uiso 1 1 calc R U . . .
C22 C 0.4430(9) 0.2378(7) 0.4032(8) 0.122(3) Uani 1 1 d . . . . .
H22 H 0.457123 0.269072 0.353401 0.147 Uiso 1 1 calc R U . . .
C23 C 0.3503(9) 0.2245(7) 0.4338(8) 0.121(3) Uani 1 1 d . . . . .
H23 H 0.297779 0.242657 0.403009 0.145 Uiso 1 1 calc R U . . .
C24 C 0.3294(8) 0.1837(7) 0.5116(8) 0.119(3) Uani 1 1 d . . . . .
C25 C 0.2375(8) 0.1796(8) 0.5517(8) 0.123(3) Uani 1 1 d . . . . .
C26 C 0.1912(8) 0.2571(8) 0.5426(9) 0.128(4) Uani 1 1 d . . . . .
H26 H 0.222620 0.308170 0.510061 0.154 Uiso 1 1 calc R U . . .
C27 C 0.1044(8) 0.2605(8) 0.5786(9) 0.124(3) Uani 1 1 d . . . . .
C28 C 0.0562(9) 0.3467(9) 0.5745(10) 0.135(4) Uani 1 1 d . . . . .
C29 C 0.1141(12) 0.4230(11) 0.5217(14) 0.185(7) Uani 1 1 d . . . . .
H29A H 0.096393 0.391558 0.458523 0.278 Uiso 1 1 calc R U . . .
H29B H 0.189749 0.441632 0.538810 0.278 Uiso 1 1 calc R U . . .
H29C H 0.093890 0.485328 0.533324 0.278 Uiso 1 1 calc R U . . .
C30 C -0.0589(10) 0.3000(9) 0.5396(12) 0.162(5) Uani 1 1 d . . . . .
H30A H -0.068046 0.255871 0.481101 0.244 Uiso 1 1 calc R U . . .
H30B H -0.088116 0.355486 0.534959 0.244 Uiso 1 1 calc R U . . .
H30C H -0.095445 0.258405 0.580062 0.244 Uiso 1 1 calc R U . . .
C31 C 0.0711(12) 0.4137(11) 0.6675(12) 0.170(6) Uani 1 1 d . . . . .
H31A H 0.145213 0.455577 0.684493 0.255 Uiso 1 1 calc R U . . .
H31B H 0.048876 0.368896 0.709905 0.255 Uiso 1 1 calc R U . . .
H31C H 0.028874 0.459482 0.667296 0.255 Uiso 1 1 calc R U . . .
C32 C 0.0593(9) 0.1815(8) 0.6252(9) 0.129(4) Uani 1 1 d . . . . .
H32 H -0.002537 0.181918 0.650142 0.155 Uiso 1 1 calc R U . . .
C33 C 0.0995(9) 0.1038(8) 0.6368(9) 0.132(4) Uani 1 1 d . . . . .
C34 C 0.0491(9) 0.0250(8) 0.6944(9) 0.127(3) Uani 1 1 d . . . . .
C35 C -0.0570(10) 0.0300(11) 0.7160(12) 0.158(5) Uani 1 1 d . . . . .
H35A H -0.104301 0.015613 0.661027 0.237 Uiso 1 1 calc R U . . .
H35B H -0.048494 0.099198 0.749565 0.237 Uiso 1 1 calc R U . . .
H35C H -0.086500 -0.021685 0.751394 0.237 Uiso 1 1 calc R U . . .
C36 C 0.1224(10) 0.0539(9) 0.7815(9) 0.133(4) Uani 1 1 d . . . . .
H36A H 0.192462 0.054700 0.769232 0.200 Uiso 1 1 calc R U . . .
H36B H 0.095304 0.002791 0.818032 0.200 Uiso 1 1 calc R U . . .
H36C H 0.126189 0.122609 0.813123 0.200 Uiso 1 1 calc R U . . .
C37 C 0.0289(10) -0.0862(8) 0.6457(10) 0.142(4) Uani 1 1 d . . . . .
H37A H -0.028447 -0.105139 0.597141 0.213 Uiso 1 1 calc R U . . .
H37B H 0.009804 -0.133260 0.686895 0.213 Uiso 1 1 calc R U . . .
H37C H 0.092448 -0.091507 0.621868 0.213 Uiso 1 1 calc R U . . .
C38 C 0.1934(9) 0.1056(7) 0.6025(8) 0.122(3) Uani 1 1 d . . . . .
C39 C 0.4492(11) 0.2617(8) 0.7586(9) 0.130(4) Uani 1 1 d . . . . .
C40 C 0.4001(11) 0.3199(9) 0.8280(9) 0.137(4) Uani 1 1 d . . . . .
H40 H 0.361978 0.270853 0.864408 0.165 Uiso 1 1 calc R U . . .
C41 C 0.3182(11) 0.3588(9) 0.7765(9) 0.137(4) Uani 1 1 d . . . . .
H41 H 0.252188 0.304290 0.744943 0.165 Uiso 1 1 calc R U . . .
C42 C 0.3805(11) 0.4318(9) 0.7222(10) 0.138(4) Uani 1 1 d . . . . .
H42 H 0.376444 0.419073 0.659602 0.166 Uiso 1 1 calc R U . . .
C43 C 0.4415(11) 0.5164(9) 0.7779(9) 0.136(4) Uani 1 1 d . . . . .
H43 H 0.488163 0.575948 0.762494 0.164 Uiso 1 1 calc R U . . .
C44 C 0.4234(12) 0.5010(9) 0.8692(10) 0.142(4) Uani 1 1 d . . . . .
H44 H 0.442957 0.566045 0.915292 0.171 Uiso 1 1 calc R U . . .
C45 C 0.3065(12) 0.4362(10) 0.8534(10) 0.145(4) Uani 1 1 d . . . . .
H45A H 0.282748 0.404513 0.904173 0.174 Uiso 1 1 calc R U . . .
H45B H 0.260901 0.475074 0.836228 0.174 Uiso 1 1 calc R U . . .
C46 C 0.4722(11) 0.4199(9) 0.8902(9) 0.139(4) Uani 1 1 d . . . . .
H46 H 0.460806 0.411759 0.952018 0.167 Uiso 1 1 calc R U . . .
C47 C 0.5860(13) 0.4436(10) 0.8857(9) 0.144(4) Uani 1 1 d . . . . .
C48 C 0.7215(14) 0.3701(11) 0.8909(12) 0.166(5) Uani 1 1 d . . . . .
H48 H 0.739963 0.403774 0.839368 0.199 Uiso 1 1 calc R U . . .
C49 C 0.7136(15) 0.2586(11) 0.8685(15) 0.198(8) Uani 1 1 d . . . . .
H49A H 0.646702 0.218544 0.831638 0.297 Uiso 1 1 calc R U . . .
H49B H 0.717462 0.232309 0.923093 0.297 Uiso 1 1 calc R U . . .
H49C H 0.771415 0.251921 0.836239 0.297 Uiso 1 1 calc R U . . .
C50 C 0.8022(13) 0.4311(11) 0.9747(11) 0.158(5) Uani 1 1 d . . . . .
H50A H 0.873094 0.436213 0.961610 0.237 Uiso 1 1 calc R U . . .
H50B H 0.786351 0.394495 1.023446 0.237 Uiso 1 1 calc R U . . .
H50C H 0.797765 0.500720 0.991478 0.237 Uiso 1 1 calc R U . . .
C51 C 0.6740(10) 0.4864(9) 0.6592(9) 0.135(4) Uani 1 1 d . . . . .
H51 H 0.627836 0.459481 0.703296 0.162 Uiso 1 1 calc R U . . .
C52 C 0.8994(16) 0.7053(13) 0.9124(12) 0.176(6) Uani 1 1 d . . . . .
H52 H 0.823279 0.664837 0.894896 0.211 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O3 1.760(9) . ?
Al1 O2 1.770(8) . ?
Al1 O1 1.796(6) . ?
Al1 N1 2.005(8) . ?
Al1 N2 2.037(9) . ?
Cl1 C51 1.734(13) . ?
C1 O1 1.331(12) . ?
C1 C2 1.417(14) . ?
C1 C14 1.443(15) . ?
N1 C19 1.357(12) . ?
N1 C15 1.369(12) . ?
Cl2 C51 1.792(13) . ?
C2 C7 1.415(15) . ?
C2 C3 1.526(15) . ?
N2 C20 1.342(12) . ?
N2 C24 1.361(11) . ?
O2 C38 1.358(10) . ?
Cl3 C51 1.725(12) . ?
C3 C4 1.500(17) . ?
C3 C5 1.521(14) . ?
C3 C6 1.578(14) . ?
O3 C39 1.318(13) . ?
C4 H4A 0.9800 . ?
C4 H4AB 0.9800 . ?
C4 H4AC 0.9800 . ?
O4 C39 1.213(14) . ?
Cl4 C52 1.772(19) . ?
C6 H6A 0.9800 . ?
C6 H6AB 0.9800 . ?
C6 H6AC 0.9800 . ?
O6 C47 1.358(14) . ?
O6 C48 1.431(18) . ?
Cl6 C52 1.700(17) . ?
C5 H5A 0.9800 . ?
C5 H5AB 0.9800 . ?
C5 H5AC 0.9800 . ?
O5 C47 1.212(15) . ?
Cl5 C52 1.77(2) . ?
C9 C8 1.524(17) . ?
C9 C11 1.534(18) . ?
C9 C10 1.543(14) . ?
C9 C12 1.558(18) . ?
C8 C13 1.385(15) . ?
C8 C7 1.408(16) . ?
C7 H7 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.395(15) . ?
C13 H13 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 C17 1.382(15) . ?
C16 C15 1.387(15) . ?
C16 H16 0.9500 . ?
C15 C14 1.448(14) . ?
C17 C18 1.408(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.457(13) . ?
C20 C21 1.388(14) . ?
C21 C22 1.371(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.345(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.426(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.422(15) . ?
C25 C38 1.411(15) . ?
C25 C26 1.425(11) . ?
C26 C27 1.348(16) . ?
C26 H26 0.9500 . ?
C27 C32 1.418(15) . ?
C27 C28 1.541(12) . ?
C28 C30 1.508(18) . ?
C28 C29 1.509(17) . ?
C28 C31 1.54(2) . ?
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 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.382(12) . ?
C32 H32 0.9500 . ?
C33 C38 1.408(16) . ?
C33 C34 1.554(16) . ?
C34 C35 1.520(17) . ?
C34 C37 1.529(17) . ?
C34 C36 1.531(18) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 C40 1.549(18) . ?
C40 C46 1.540(18) . ?
C40 C41 1.601(18) . ?
C40 H40 1.0000 . ?
C41 C45 1.516(18) . ?
C41 C42 1.517(17) . ?
C41 H41 1.0000 . ?
C42 C43 1.324(18) . ?
C42 H42 0.9500 . ?
C43 C44 1.492(18) . ?
C43 H43 0.9500 . ?
C44 C45 1.535(19) . ?
C44 C46 1.542(15) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.48(2) . ?
C46 H46 1.0000 . ?
C48 C49 1.496(19) . ?
C48 C50 1.56(2) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 1.0000 . ?
C52 H52 1.0000 . ?

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
O3 Al1 O2 102.4(4) . . ?
O3 Al1 O1 108.6(4) . . ?
O2 Al1 O1 92.8(3) . . ?
O3 Al1 N1 101.1(4) . . ?
O2 Al1 N1 155.4(4) . . ?
O1 Al1 N1 86.7(3) . . ?
O3 Al1 N2 105.8(3) . . ?
O2 Al1 N2 87.8(3) . . ?
O1 Al1 N2 144.6(4) . . ?
N1 Al1 N2 78.8(3) . . ?
O1 C1 C2 121.3(10) . . ?
O1 C1 C14 121.0(8) . . ?
C2 C1 C14 117.6(9) . . ?
C19 N1 C15 120.2(9) . . ?
C19 N1 Al1 117.0(6) . . ?
C15 N1 Al1 122.8(7) . . ?
C1 O1 Al1 125.7(7) . . ?
C7 C2 C1 117.7(10) . . ?
C7 C2 C3 121.3(9) . . ?
C1 C2 C3 121.0(9) . . ?
C20 N2 C24 121.3(9) . . ?
C20 N2 Al1 115.6(6) . . ?
C24 N2 Al1 123.1(7) . . ?
C38 O2 Al1 124.4(7) . . ?
C4 C3 C5 109.9(10) . . ?
C4 C3 C2 112.4(10) . . ?
C5 C3 C2 109.0(9) . . ?
C4 C3 C6 106.9(9) . . ?
C5 C3 C6 106.6(9) . . ?
C2 C3 C6 111.9(9) . . ?
C39 O3 Al1 129.4(8) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4AB 109.5 . . ?
H4A C4 H4AB 109.5 . . ?
C3 C4 H4AC 109.5 . . ?
H4A C4 H4AC 109.5 . . ?
H4AB C4 H4AC 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6AB 109.5 . . ?
H6A C6 H6AB 109.5 . . ?
C3 C6 H6AC 109.5 . . ?
H6A C6 H6AC 109.5 . . ?
H6AB C6 H6AC 109.5 . . ?
C47 O6 C48 116.2(11) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5AB 109.5 . . ?
H5A C5 H5AB 109.5 . . ?
C3 C5 H5AC 109.5 . . ?
H5A C5 H5AC 109.5 . . ?
H5AB C5 H5AC 109.5 . . ?
C8 C9 C11 111.5(10) . . ?
C8 C9 C10 109.5(10) . . ?
C11 C9 C10 107.1(9) . . ?
C8 C9 C12 111.9(9) . . ?
C11 C9 C12 109.0(12) . . ?
C10 C9 C12 107.8(9) . . ?
C13 C8 C7 115.8(10) . . ?
C13 C8 C9 123.5(11) . . ?
C7 C8 C9 120.6(10) . . ?
C8 C7 C2 124.7(10) . . ?
C8 C7 H7 117.7 . . ?
C2 C7 H7 117.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C13 C14 122.4(11) . . ?
C8 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C16 C15 122.7(9) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
N1 C15 C16 118.4(10) . . ?
N1 C15 C14 120.7(9) . . ?
C16 C15 C14 120.3(8) . . ?
C13 C14 C1 120.8(9) . . ?
C13 C14 C15 119.3(10) . . ?
C1 C14 C15 119.4(9) . . ?
C16 C17 C18 117.4(10) . . ?
C16 C17 H17 121.3 . . ?
C18 C17 H17 121.3 . . ?
C19 C18 C17 118.9(10) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
N1 C19 C18 122.2(8) . . ?
N1 C19 C20 113.6(9) . . ?
C18 C19 C20 124.3(10) . . ?
N2 C20 C21 121.3(9) . . ?
N2 C20 C19 114.9(9) . . ?
C21 C20 C19 123.7(9) . . ?
C22 C21 C20 118.8(10) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C23 C22 C21 119.9(10) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 121.3(9) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
N2 C24 C25 120.2(10) . . ?
N2 C24 C23 117.0(9) . . ?
C25 C24 C23 122.8(8) . . ?
C38 C25 C24 123.0(8) . . ?
C38 C25 C26 119.2(10) . . ?
C24 C25 C26 117.8(10) . . ?
C27 C26 C25 122.4(10) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C26 C27 C32 116.7(8) . . ?
C26 C27 C28 123.6(10) . . ?
C32 C27 C28 119.7(10) . . ?
C30 C28 C29 111.9(12) . . ?
C30 C28 C31 109.9(12) . . ?
C29 C28 C31 103.2(12) . . ?
C30 C28 C27 110.2(9) . . ?
C29 C28 C27 112.0(10) . . ?
C31 C28 C27 109.5(10) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C27 124.3(11) . . ?
C33 C32 H32 117.9 . . ?
C27 C32 H32 117.9 . . ?
C32 C33 C38 117.7(10) . . ?
C32 C33 C34 120.6(11) . . ?
C38 C33 C34 121.4(8) . . ?
C35 C34 C37 105.7(11) . . ?
C35 C34 C36 107.8(11) . . ?
C37 C34 C36 112.9(9) . . ?
C35 C34 C33 112.1(8) . . ?
C37 C34 C33 111.1(10) . . ?
C36 C34 C33 107.2(10) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C38 C33 121.7(9) . . ?
O2 C38 C25 118.7(9) . . ?
C33 C38 C25 119.6(8) . . ?
O4 C39 O3 125.7(11) . . ?
O4 C39 C40 123.4(10) . . ?
O3 C39 C40 110.8(11) . . ?
C46 C40 C39 118.4(12) . . ?
C46 C40 C41 103.0(9) . . ?
C39 C40 C41 108.1(10) . . ?
C46 C40 H40 109.0 . . ?
C39 C40 H40 109.0 . . ?
C41 C40 H40 109.0 . . ?
C45 C41 C42 100.4(10) . . ?
C45 C41 C40 97.8(10) . . ?
C42 C41 C40 106.4(11) . . ?
C45 C41 H41 116.5 . . ?
C42 C41 H41 116.5 . . ?
C40 C41 H41 116.5 . . ?
C43 C42 C41 107.6(12) . . ?
C43 C42 H42 126.2 . . ?
C41 C42 H42 126.2 . . ?
C42 C43 C44 107.4(12) . . ?
C42 C43 H43 126.3 . . ?
C44 C43 H43 126.3 . . ?
C43 C44 C45 100.7(12) . . ?
C43 C44 C46 108.2(10) . . ?
C45 C44 C46 100.6(10) . . ?
C43 C44 H44 115.2 . . ?
C45 C44 H44 115.2 . . ?
C46 C44 H44 115.2 . . ?
C41 C45 C44 93.9(11) . . ?
C41 C45 H45A 112.9 . . ?
C44 C45 H45A 112.9 . . ?
C41 C45 H45B 112.9 . . ?
C44 C45 H45B 112.9 . . ?
H45A C45 H45B 110.4 . . ?
C47 C46 C40 115.6(11) . . ?
C47 C46 C44 117.1(11) . . ?
C40 C46 C44 102.4(10) . . ?
C47 C46 H46 107.1 . . ?
C40 C46 H46 107.1 . . ?
C44 C46 H46 107.1 . . ?
O5 C47 O6 123.9(14) . . ?
O5 C47 C46 125.2(11) . . ?
O6 C47 C46 110.6(12) . . ?
O6 C48 C49 104.4(14) . . ?
O6 C48 C50 109.0(13) . . ?
C49 C48 C50 112.4(13) . . ?
O6 C48 H48 110.3 . . ?
C49 C48 H48 110.3 . . ?
C50 C48 H48 110.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Cl3 C51 Cl1 113.0(8) . . ?
Cl3 C51 Cl2 110.5(7) . . ?
Cl1 C51 Cl2 108.7(6) . . ?
Cl3 C51 H51 108.2 . . ?
Cl1 C51 H51 108.2 . . ?
Cl2 C51 H51 108.2 . . ?
Cl6 C52 Cl5 112.8(11) . . ?
Cl6 C52 Cl4 112.5(10) . . ?
Cl5 C52 Cl4 110.0(10) . . ?
Cl6 C52 H52 107.1 . . ?
Cl5 C52 H52 107.1 . . ?
Cl4 C52 H52 107.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 O1 Al1 148.9(8) . . . . ?
C14 C1 O1 Al1 -34.1(12) . . . . ?
O3 Al1 O1 C1 -50.0(8) . . . . ?
O2 Al1 O1 C1 -154.0(8) . . . . ?
N1 Al1 O1 C1 50.6(8) . . . . ?
N2 Al1 O1 C1 115.9(9) . . . . ?
O1 C1 C2 C7 -174.9(9) . . . . ?
C14 C1 C2 C7 8.0(14) . . . . ?
O1 C1 C2 C3 5.6(14) . . . . ?
C14 C1 C2 C3 -171.5(9) . . . . ?
O3 Al1 O2 C38 54.9(9) . . . . ?
O1 Al1 O2 C38 164.6(9) . . . . ?
N1 Al1 O2 C38 -107.3(10) . . . . ?
N2 Al1 O2 C38 -50.8(9) . . . . ?
C7 C2 C3 C4 -124.1(10) . . . . ?
C1 C2 C3 C4 55.3(11) . . . . ?
C7 C2 C3 C5 113.8(11) . . . . ?
C1 C2 C3 C5 -66.8(13) . . . . ?
C7 C2 C3 C6 -3.8(14) . . . . ?
C1 C2 C3 C6 175.6(9) . . . . ?
O2 Al1 O3 C39 -107.8(10) . . . . ?
O1 Al1 O3 C39 154.9(9) . . . . ?
N1 Al1 O3 C39 64.7(10) . . . . ?
N2 Al1 O3 C39 -16.6(10) . . . . ?
C11 C9 C8 C13 126.7(12) . . . . ?
C10 C9 C8 C13 -115.0(12) . . . . ?
C12 C9 C8 C13 4.4(15) . . . . ?
C11 C9 C8 C7 -55.5(14) . . . . ?
C10 C9 C8 C7 62.9(14) . . . . ?
C12 C9 C8 C7 -177.7(10) . . . . ?
C13 C8 C7 C2 -7.3(16) . . . . ?
C9 C8 C7 C2 174.6(10) . . . . ?
C1 C2 C7 C8 0.4(16) . . . . ?
C3 C2 C7 C8 179.9(10) . . . . ?
C7 C8 C13 C14 5.7(15) . . . . ?
C9 C8 C13 C14 -176.4(10) . . . . ?
C19 N1 C15 C16 -4.7(15) . . . . ?
Al1 N1 C15 C16 177.3(8) . . . . ?
C19 N1 C15 C14 -176.1(9) . . . . ?
Al1 N1 C15 C14 5.9(14) . . . . ?
C17 C16 C15 N1 4.5(18) . . . . ?
C17 C16 C15 C14 176.0(11) . . . . ?
C8 C13 C14 C1 2.7(15) . . . . ?
C8 C13 C14 C15 -169.5(10) . . . . ?
O1 C1 C14 C13 173.2(9) . . . . ?
C2 C1 C14 C13 -9.7(14) . . . . ?
O1 C1 C14 C15 -14.6(13) . . . . ?
C2 C1 C14 C15 162.5(9) . . . . ?
N1 C15 C14 C13 -161.6(10) . . . . ?
C16 C15 C14 C13 27.2(16) . . . . ?
N1 C15 C14 C1 26.2(14) . . . . ?
C16 C15 C14 C1 -145.1(10) . . . . ?
C15 C16 C17 C18 -2.9(18) . . . . ?
C16 C17 C18 C19 1.3(17) . . . . ?
C15 N1 C19 C18 3.3(15) . . . . ?
Al1 N1 C19 C18 -178.5(8) . . . . ?
C15 N1 C19 C20 -178.6(9) . . . . ?
Al1 N1 C19 C20 -0.4(11) . . . . ?
C17 C18 C19 N1 -1.6(16) . . . . ?
C17 C18 C19 C20 -179.5(10) . . . . ?
C24 N2 C20 C21 -3.6(15) . . . . ?
Al1 N2 C20 C21 175.2(8) . . . . ?
C24 N2 C20 C19 176.9(9) . . . . ?
Al1 N2 C20 C19 -4.3(11) . . . . ?
N1 C19 C20 N2 3.1(13) . . . . ?
C18 C19 C20 N2 -178.8(10) . . . . ?
N1 C19 C20 C21 -176.4(9) . . . . ?
C18 C19 C20 C21 1.7(17) . . . . ?
N2 C20 C21 C22 -0.8(16) . . . . ?
C19 C20 C21 C22 178.6(10) . . . . ?
C20 C21 C22 C23 0.5(16) . . . . ?
C21 C22 C23 C24 3.9(17) . . . . ?
C20 N2 C24 C25 -172.8(10) . . . . ?
Al1 N2 C24 C25 8.5(14) . . . . ?
C20 N2 C24 C23 7.7(15) . . . . ?
Al1 N2 C24 C23 -170.9(7) . . . . ?
C22 C23 C24 N2 -8.0(16) . . . . ?
C22 C23 C24 C25 172.6(11) . . . . ?
N2 C24 C25 C38 -26.5(17) . . . . ?
C23 C24 C25 C38 152.9(11) . . . . ?
N2 C24 C25 C26 150.8(10) . . . . ?
C23 C24 C25 C26 -29.8(17) . . . . ?
C38 C25 C26 C27 -2.2(19) . . . . ?
C24 C25 C26 C27 -179.6(12) . . . . ?
C25 C26 C27 C32 -1.1(19) . . . . ?
C25 C26 C27 C28 176.3(12) . . . . ?
C26 C27 C28 C30 128.2(14) . . . . ?
C32 C27 C28 C30 -54.4(16) . . . . ?
C26 C27 C28 C29 3(2) . . . . ?
C32 C27 C28 C29 -179.6(13) . . . . ?
C26 C27 C28 C31 -110.8(15) . . . . ?
C32 C27 C28 C31 66.6(15) . . . . ?
C26 C27 C32 C33 1.0(19) . . . . ?
C28 C27 C32 C33 -176.5(12) . . . . ?
C27 C32 C33 C38 2.3(19) . . . . ?
C27 C32 C33 C34 175.8(12) . . . . ?
C32 C33 C34 C35 12.6(18) . . . . ?
C38 C33 C34 C35 -174.1(13) . . . . ?
C32 C33 C34 C37 130.7(12) . . . . ?
C38 C33 C34 C37 -56.1(16) . . . . ?
C32 C33 C34 C36 -105.6(13) . . . . ?
C38 C33 C34 C36 67.7(14) . . . . ?
Al1 O2 C38 C33 -134.7(11) . . . . ?
Al1 O2 C38 C25 47.5(14) . . . . ?
C32 C33 C38 O2 176.7(11) . . . . ?
C34 C33 C38 O2 3.2(19) . . . . ?
C32 C33 C38 C25 -5.5(18) . . . . ?
C34 C33 C38 C25 -179.0(11) . . . . ?
C24 C25 C38 O2 0.7(18) . . . . ?
C26 C25 C38 O2 -176.6(10) . . . . ?
C24 C25 C38 C33 -177.2(12) . . . . ?
C26 C25 C38 C33 5.5(18) . . . . ?
Al1 O3 C39 O4 -35.0(18) . . . . ?
Al1 O3 C39 C40 147.2(8) . . . . ?
O4 C39 C40 C46 -30.8(17) . . . . ?
O3 C39 C40 C46 147.1(10) . . . . ?
O4 C39 C40 C41 85.7(15) . . . . ?
O3 C39 C40 C41 -96.5(11) . . . . ?
C46 C40 C41 C45 -38.4(13) . . . . ?
C39 C40 C41 C45 -164.5(11) . . . . ?
C46 C40 C41 C42 64.9(12) . . . . ?
C39 C40 C41 C42 -61.2(13) . . . . ?
C45 C41 C42 C43 32.2(13) . . . . ?
C40 C41 C42 C43 -69.2(12) . . . . ?
C41 C42 C43 C44 1.3(13) . . . . ?
C42 C43 C44 C45 -33.9(12) . . . . ?
C42 C43 C44 C46 71.1(14) . . . . ?
C42 C41 C45 C44 -48.9(11) . . . . ?
C40 C41 C45 C44 59.4(11) . . . . ?
C43 C44 C45 C41 50.2(10) . . . . ?
C46 C44 C45 C41 -60.8(12) . . . . ?
C39 C40 C46 C47 -8.1(15) . . . . ?
C41 C40 C46 C47 -127.3(11) . . . . ?
C39 C40 C46 C44 120.3(11) . . . . ?
C41 C40 C46 C44 1.2(13) . . . . ?
C43 C44 C46 C47 58.6(16) . . . . ?
C45 C44 C46 C47 163.7(12) . . . . ?
C43 C44 C46 C40 -68.8(14) . . . . ?
C45 C44 C46 C40 36.3(13) . . . . ?
C48 O6 C47 O5 -18(2) . . . . ?
C48 O6 C47 C46 167.9(13) . . . . ?
C40 C46 C47 O5 124.4(14) . . . . ?
C44 C46 C47 O5 4(2) . . . . ?
C40 C46 C47 O6 -61.8(15) . . . . ?
C44 C46 C47 O6 177.5(11) . . . . ?
C47 O6 C48 C49 -145.9(14) . . . . ?
C47 O6 C48 C50 93.8(13) . . . . ?

_refine_diff_density_max         0.011
_refine_diff_density_min         -0.015
_refine_diff_density_rms         0.002



####################################################################### 
# 
# 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_t2220_sq
_database_code_depnum_ccdc_archive 'CCDC 2024017'
loop_
_audit_author_name
_audit_author_address
'Caitlin Bouchey'
;Washington University in Saint Louis
United States of America
;
_audit_update_record             
;
2020-08-19 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'YP salphLAl(oCPCA-OiPr)'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C49 H63 Al N2 O6), C37 H49 Al N2 O3'
_chemical_formula_sum            'C135 H175 Al3 N6 O15'
_chemical_formula_weight         2202.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.6444(12)
_cell_length_b                   30.8757(16)
_cell_length_c                   21.0423(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14712.0(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      3.55
_cell_measurement_theta_max      70.32

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_F_000             4744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    0.666
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6150
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'SADABS (Krause, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Sealed-tube
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75431
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.551
_diffrn_reflns_theta_max         70.339
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             13756
_reflns_number_gt                11454
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_max     0.965
_reflns_Friedel_fraction_full    0.973

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX 3, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Shelxle-(Rev. 860) (Huebschle, C. B. 2011)'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0868P)²+16.1420P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.40(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         13756
_refine_ls_number_parameters     739
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.1755
_refine_ls_wR_factor_gt          0.1654
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.39459(6) 0.67887(4) 0.32837(7) 0.0381(3) Uani 1 1 d . . . . .
N1 N 0.42289(16) 0.61794(12) 0.3284(2) 0.0412(9) Uani 1 1 d . . . . .
C1 C 0.29883(19) 0.62437(13) 0.2914(2) 0.0383(10) Uani 1 1 d . . . . .
Al2 Al 0.5987(5) 0.5072(3) 0.514(3) 0.029(3) Uani 0.15(6) 1 d D . P A 1
Al2' Al 0.5980(2) 0.5055(4) 0.529(2) 0.029(3) Uani 0.35(6) 1 d D . P A 2
O1 O 0.32772(13) 0.66147(10) 0.29148(16) 0.0415(7) Uani 1 1 d . . . . .
O2 O 0.38554(13) 0.73188(9) 0.29441(16) 0.0415(7) Uani 1 1 d . . . . .
N2 N 0.48178(16) 0.68853(12) 0.32696(19) 0.0411(8) Uani 1 1 d . . . . .
C2 C 0.2409(2) 0.62178(14) 0.2671(2) 0.0407(10) Uani 1 1 d . . . . .
O3 O 0.37386(13) 0.68912(9) 0.40808(15) 0.0409(7) Uani 1 1 d . . . . .
C3 C 0.2106(2) 0.66185(15) 0.2368(3) 0.0465(11) Uani 1 1 d . . . . .
O4 O 0.44700(14) 0.66272(11) 0.46680(17) 0.0500(8) Uani 1 1 d . . . . .
C4 C 0.2029(2) 0.69726(16) 0.2868(3) 0.0551(13) Uani 1 1 d . . . . .
H4A H 0.175319 0.687289 0.319612 0.083 Uiso 1 1 calc R U . . .
H4B H 0.187223 0.723450 0.266654 0.083 Uiso 1 1 calc R U . . .
H4C H 0.241191 0.703742 0.306339 0.083 Uiso 1 1 calc R U . . .
O5 O 0.31494(15) 0.61639(11) 0.46565(19) 0.0543(9) Uani 1 1 d . . . . .
C5 C 0.2483(2) 0.67922(16) 0.1821(3) 0.0479(12) Uani 1 1 d . . . . .
H5A H 0.287080 0.687993 0.198320 0.072 Uiso 1 1 calc R U . . .
H5B H 0.228644 0.704259 0.162825 0.072 Uiso 1 1 calc R U . . .
H5C H 0.253417 0.656514 0.149964 0.072 Uiso 1 1 calc R U . . .
O6 O 0.22463(15) 0.64388(11) 0.4829(2) 0.0576(9) Uani 1 1 d . . . . .
C6 C 0.1493(2) 0.65037(19) 0.2102(3) 0.0632(16) Uani 1 1 d . . . . .
H6A H 0.153133 0.626746 0.179378 0.095 Uiso 1 1 calc R U . . .
H6B H 0.132357 0.675829 0.189242 0.095 Uiso 1 1 calc R U . . .
H6C H 0.123490 0.641233 0.245064 0.095 Uiso 1 1 calc R U . . .
C7 C 0.2127(2) 0.58192(15) 0.2688(3) 0.0502(12) Uani 1 1 d . . . . .
H7 H 0.173789 0.580134 0.252053 0.060 Uiso 1 1 calc R U . . .
C8 C 0.2381(3) 0.54373(16) 0.2941(3) 0.0551(13) Uani 1 1 d . . . . .
C9 C 0.2015(3) 0.50139(19) 0.2944(3) 0.0711(18) Uani 1 1 d . . . . .
C12 C 0.2348(4) 0.46507(19) 0.3277(4) 0.084(2) Uani 1 1 d . . . . .
H12A H 0.271898 0.459383 0.305197 0.126 Uiso 1 1 calc R U . . .
H12B H 0.210559 0.438796 0.327875 0.126 Uiso 1 1 calc R U . . .
H12C H 0.243483 0.473654 0.371609 0.126 Uiso 1 1 calc R U . . .
C10 C 0.1888(4) 0.48811(19) 0.2248(4) 0.083(2) Uani 1 1 d . . . . .
H10A H 0.165782 0.510888 0.203892 0.124 Uiso 1 1 calc R U . . .
H10B H 0.166431 0.460952 0.224260 0.124 Uiso 1 1 calc R U . . .
H10C H 0.226243 0.484078 0.202129 0.124 Uiso 1 1 calc R U . . .
C11 C 0.1436(4) 0.5091(3) 0.3308(5) 0.116(3) Uani 1 1 d . . . . .
H11A H 0.152329 0.513974 0.375903 0.174 Uiso 1 1 calc R U . . .
H11B H 0.117968 0.483745 0.326413 0.174 Uiso 1 1 calc R U . . .
H11C H 0.123569 0.534647 0.313405 0.174 Uiso 1 1 calc R U . . .
C22 C 0.5051(2) 0.72611(15) 0.3321(2) 0.0443(11) Uani 1 1 d . . . . .
H22 H 0.546629 0.727527 0.338227 0.053 Uiso 1 1 calc R U . . .
C21 C 0.5174(2) 0.64993(15) 0.3297(2) 0.0427(10) Uani 1 1 d . . . . .
C20 C 0.5786(2) 0.64965(18) 0.3298(3) 0.0496(12) Uani 1 1 d . . . . .
H20 H 0.600039 0.676042 0.327742 0.060 Uiso 1 1 calc R U . . .
C19 C 0.6078(2) 0.61071(18) 0.3329(3) 0.0543(13) Uani 1 1 d . . . . .
H19 H 0.649685 0.610132 0.334041 0.065 Uiso 1 1 calc R U . . .
C18 C 0.5759(3) 0.57191(19) 0.3345(3) 0.0580(14) Uani 1 1 d . . . . .
H18 H 0.596298 0.545042 0.336036 0.070 Uiso 1 1 calc R U . . .
C17 C 0.5154(2) 0.57247(17) 0.3339(3) 0.0515(12) Uani 1 1 d . . . . .
H17 H 0.493768 0.546110 0.334603 0.062 Uiso 1 1 calc R U . . .
C16 C 0.4858(2) 0.61208(15) 0.3322(2) 0.0427(10) Uani 1 1 d . . . . .
C15 C 0.3879(2) 0.58493(13) 0.3281(2) 0.0429(10) Uani 1 1 d . . . . .
H15 H 0.404544 0.557601 0.338426 0.052 Uiso 1 1 calc R U . . .
C14 C 0.3264(2) 0.58586(14) 0.3135(2) 0.0436(11) Uani 1 1 d . . . . .
C13 C 0.2948(3) 0.54611(15) 0.3149(3) 0.0505(13) Uani 1 1 d . . . . .
H13 H 0.313600 0.520781 0.330553 0.061 Uiso 1 1 calc R U . . .
C23 C 0.4736(2) 0.76596(16) 0.3295(3) 0.0465(11) Uani 1 1 d . . . . .
C24 C 0.5044(2) 0.80432(17) 0.3471(3) 0.0548(14) Uani 1 1 d . . . . .
H24 H 0.544565 0.802581 0.359956 0.066 Uiso 1 1 calc R U . . .
C25 C 0.4770(3) 0.84314(17) 0.3459(3) 0.0619(16) Uani 1 1 d . . . . .
C26 C 0.5066(3) 0.8840(2) 0.3728(4) 0.093(2) Uani 1 1 d D . . . .
C27 C 0.5714(4) 0.8835(3) 0.3630(7) 0.153(3) Uani 1 1 d D . . . .
H27A H 0.580527 0.894251 0.320343 0.229 Uiso 1 1 calc R U . . .
H27B H 0.586123 0.853843 0.367591 0.229 Uiso 1 1 calc R U . . .
H27C H 0.590277 0.902156 0.394771 0.229 Uiso 1 1 calc R U . . .
C28 C 0.5014(5) 0.8813(3) 0.4447(6) 0.153(3) Uani 1 1 d D . . . .
H28A H 0.522015 0.905854 0.464056 0.229 Uiso 1 1 calc R U . . .
H28B H 0.519124 0.854154 0.459622 0.229 Uiso 1 1 calc R U . . .
H28C H 0.459602 0.882035 0.456883 0.229 Uiso 1 1 calc R U . . .
C32 C 0.3215(2) 0.81330(14) 0.2840(3) 0.0486(12) Uani 1 1 d . . . . .
C31 C 0.3861(2) 0.80928(15) 0.3051(2) 0.0471(11) Uani 1 1 d . . . . .
C30 C 0.4183(3) 0.84475(15) 0.3253(3) 0.0567(14) Uani 1 1 d . . . . .
H30 H 0.399240 0.872151 0.325089 0.068 Uiso 1 1 calc R U . . .
C29 C 0.4712(5) 0.9246(3) 0.3648(7) 0.153(3) Uani 1 1 d D . . . .
H29A H 0.492319 0.948937 0.384332 0.229 Uiso 1 1 calc R U . . .
H29B H 0.432699 0.921119 0.385528 0.229 Uiso 1 1 calc R U . . .
H29C H 0.465358 0.930437 0.319483 0.229 Uiso 1 1 calc R U . . .
C34 C 0.3027(3) 0.86121(15) 0.2761(3) 0.0611(15) Uani 1 1 d . . . . .
H34A H 0.307761 0.876444 0.316621 0.092 Uiso 1 1 calc R U . . .
H34B H 0.261196 0.862534 0.263175 0.092 Uiso 1 1 calc R U . . .
H34C H 0.327334 0.874994 0.243574 0.092 Uiso 1 1 calc R U . . .
C33 C 0.3114(2) 0.79173(16) 0.2201(3) 0.0525(13) Uani 1 1 d . . . . .
H33A H 0.334341 0.806806 0.187383 0.079 Uiso 1 1 calc R U . . .
H33B H 0.269319 0.793062 0.209318 0.079 Uiso 1 1 calc R U . . .
H33C H 0.323951 0.761393 0.222294 0.079 Uiso 1 1 calc R U . . .
C35 C 0.2824(2) 0.79363(17) 0.3358(3) 0.0556(13) Uani 1 1 d . . . . .
H35A H 0.291350 0.762731 0.340216 0.083 Uiso 1 1 calc R U . . .
H35B H 0.240753 0.797210 0.324098 0.083 Uiso 1 1 calc R U . . .
H35C H 0.289894 0.808363 0.376249 0.083 Uiso 1 1 calc R U . . .
C37 C 0.3995(2) 0.68132(15) 0.4622(2) 0.0479(10) Uani 1 1 d . . . . .
C36 C 0.4133(2) 0.76792(14) 0.3094(2) 0.0414(10) Uani 1 1 d . . . . .
C38 C 0.3669(2) 0.70058(16) 0.5191(2) 0.0464(11) Uani 1 1 d . . . . .
C39 C 0.3620(3) 0.74990(17) 0.5062(3) 0.0604(14) Uani 1 1 d . . . . .
H39A H 0.401354 0.761727 0.497603 0.091 Uiso 1 1 calc R U . . .
H39B H 0.345078 0.764322 0.543451 0.091 Uiso 1 1 calc R U . . .
H39C H 0.336450 0.754829 0.469263 0.091 Uiso 1 1 calc R U . . .
C43 C 0.3074(3) 0.6636(2) 0.6008(3) 0.0680(16) Uani 1 1 d . . . . .
H43 H 0.268835 0.657872 0.622326 0.082 Uiso 1 1 calc R U . . .
C40 C 0.3970(3) 0.6909(2) 0.5834(3) 0.0615(14) Uani 1 1 d . . . . .
H40 H 0.433416 0.708261 0.592244 0.074 Uiso 1 1 calc R U . . .
C42 C 0.3520(4) 0.6267(2) 0.6015(3) 0.082(2) Uani 1 1 d . . . . .
H42 H 0.343333 0.596936 0.608125 0.098 Uiso 1 1 calc R U . . .
C41 C 0.4038(3) 0.6430(2) 0.5914(3) 0.0758(19) Uani 1 1 d . . . . .
H41 H 0.439848 0.627323 0.589487 0.091 Uiso 1 1 calc R U . . .
C44 C 0.3455(3) 0.6986(2) 0.6298(3) 0.0736(18) Uani 1 1 d . . . . .
H44A H 0.356184 0.692653 0.674599 0.088 Uiso 1 1 calc R U . . .
H44B H 0.328073 0.727913 0.625845 0.088 Uiso 1 1 calc R U . . .
C46 C 0.2839(2) 0.64385(15) 0.4883(3) 0.0497(12) Uani 1 1 d . . . . .
C45 C 0.3038(2) 0.68076(17) 0.5307(3) 0.0540(13) Uani 1 1 d . . . . .
H45 H 0.273892 0.704511 0.528667 0.065 Uiso 1 1 calc R U . . .
C47 C 0.1983(2) 0.60720(17) 0.4515(3) 0.0576(14) Uani 1 1 d . . . . .
H47 H 0.222975 0.598906 0.414011 0.069 Uiso 1 1 calc R U . . .
C48 C 0.1949(3) 0.5695(2) 0.4970(4) 0.079(2) Uani 1 1 d . . . . .
H48A H 0.234803 0.558812 0.505800 0.119 Uiso 1 1 calc R U . . .
H48B H 0.171259 0.546329 0.478005 0.119 Uiso 1 1 calc R U . . .
H48C H 0.176429 0.579030 0.536748 0.119 Uiso 1 1 calc R U . . .
C49 C 0.1381(3) 0.6218(2) 0.4290(4) 0.0693(17) Uani 1 1 d . . . . .
H49A H 0.114290 0.630619 0.465661 0.104 Uiso 1 1 calc R U . . .
H49B H 0.118511 0.597902 0.406850 0.104 Uiso 1 1 calc R U . . .
H49C H 0.142631 0.646393 0.399948 0.104 Uiso 1 1 calc R U . . .
O7 O 0.65021(13) 0.45954(9) 0.51314(16) 0.0431(7) Uani 1 1 d D . . . .
N3 N 0.53261(15) 0.45937(12) 0.5079(2) 0.0436(9) Uani 1 1 d D . . . .
C52 C 0.47501(18) 0.47759(14) 0.5057(3) 0.0415(10) Uani 1 1 d . . . . .
C50 C 0.3691(2) 0.47801(16) 0.5073(3) 0.0554(14) Uani 1 1 d . . . . .
H50 H 0.332724 0.463205 0.513118 0.066 Uiso 1 1 calc R U . . .
C51 C 0.4217(2) 0.45584(15) 0.5135(3) 0.0492(12) Uani 1 1 d . . . . .
H51 H 0.421507 0.425773 0.523062 0.059 Uiso 1 1 calc R U . . .
C53 C 0.5384(2) 0.41724(15) 0.5102(2) 0.0434(11) Uani 1 1 d . . . . .
H53 H 0.503288 0.400401 0.512214 0.052 Uiso 1 1 calc R U . . .
C54 C 0.59312(19) 0.39481(14) 0.5101(2) 0.0403(10) Uani 1 1 d . . . . .
C55 C 0.5902(2) 0.34909(14) 0.5079(2) 0.0432(10) Uani 1 1 d . . . . .
H55 H 0.552692 0.335333 0.507202 0.052 Uiso 1 1 calc R U . . .
C56 C 0.64047(19) 0.32405(14) 0.5069(2) 0.0422(10) Uani 1 1 d . . . . .
C57 C 0.6389(2) 0.27403(14) 0.5041(3) 0.0461(11) Uani 1 1 d . . . . .
C58 C 0.5752(2) 0.25708(16) 0.4990(3) 0.0561(13) Uani 1 1 d . . . . .
H58A H 0.553362 0.264698 0.537596 0.084 Uiso 1 1 calc R U . . .
H58B H 0.575768 0.225524 0.494022 0.084 Uiso 1 1 calc R U . . .
H58C H 0.555871 0.270223 0.462025 0.084 Uiso 1 1 calc R U . . .
C59 C 0.6740(3) 0.25881(18) 0.4465(3) 0.0598(14) Uani 1 1 d . . . . .
H59A H 0.654975 0.269251 0.407575 0.090 Uiso 1 1 calc R U . . .
H59B H 0.675387 0.227092 0.445980 0.090 Uiso 1 1 calc R U . . .
H59C H 0.714288 0.270320 0.448897 0.090 Uiso 1 1 calc R U . . .
C60 C 0.6668(2) 0.25525(16) 0.5635(3) 0.0491(12) Uani 1 1 d . . . . .
H60A H 0.707715 0.265288 0.566898 0.074 Uiso 1 1 calc R U . . .
H60B H 0.666141 0.223558 0.561133 0.074 Uiso 1 1 calc R U . . .
H60C H 0.644516 0.264781 0.600930 0.074 Uiso 1 1 calc R U . . .
C63 C 0.76165(19) 0.41275(14) 0.5155(2) 0.0415(10) Uani 1 1 d . . . . .
C62 C 0.70042(19) 0.39140(14) 0.5128(2) 0.0388(10) Uani 1 1 d . . . . .
C61 C 0.69425(19) 0.34640(14) 0.5098(2) 0.0425(10) Uani 1 1 d . . . . .
H61 H 0.729400 0.329600 0.509651 0.051 Uiso 1 1 calc R U . . .
C64 C 0.8128(2) 0.37967(15) 0.5152(3) 0.0501(12) Uani 1 1 d . . . . .
H64A H 0.809482 0.360769 0.552478 0.075 Uiso 1 1 calc R U . . .
H64B H 0.850615 0.395107 0.516615 0.075 Uiso 1 1 calc R U . . .
H64C H 0.810843 0.362137 0.476466 0.075 Uiso 1 1 calc R U . . .
C66 C 0.7663(2) 0.43869(15) 0.5782(3) 0.0442(11) Uani 1 1 d . . . . .
H66A H 0.734341 0.460028 0.580216 0.066 Uiso 1 1 calc R U . . .
H66B H 0.804475 0.453645 0.579844 0.066 Uiso 1 1 calc R U . . .
H66C H 0.763133 0.418820 0.614394 0.066 Uiso 1 1 calc R U . . .
C65 C 0.7701(2) 0.44263(17) 0.4585(3) 0.0519(13) Uani 1 1 d . . . . .
H65A H 0.769039 0.425532 0.419255 0.078 Uiso 1 1 calc R U . . .
H65B H 0.808243 0.457382 0.461920 0.078 Uiso 1 1 calc R U . . .
H65C H 0.738293 0.464179 0.457644 0.078 Uiso 1 1 calc R U . . .
O8 O 0.5984(3) 0.5193(2) 0.6063(4) 0.0571(18) Uani 0.5 1 d D . P . .
C68 C 0.5779(5) 0.5458(3) 0.6422(5) 0.0479(10) Uani 0.5 1 d D . P A .
H68A H 0.596506 0.573985 0.634543 0.072 Uiso 0.5 1 calc R U P . .
H68B H 0.585408 0.536809 0.686174 0.072 Uiso 0.5 1 calc R U P . .
H68C H 0.535266 0.548120 0.635213 0.072 Uiso 0.5 1 calc R U P . .
C67 C 0.64828(19) 0.41662(14) 0.5116(2) 0.0399(10) Uani 1 1 d . . . . .


_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 O3 1.770(4) . ?
Al1 O1 1.784(3) . ?
Al1 O2 1.798(3) . ?
Al1 N1 1.987(4) . ?
Al1 N2 1.997(4) . ?
N1 C15 1.291(6) . ?
N1 C16 1.438(6) . ?
C1 O1 1.319(5) . ?
C1 C2 1.411(6) . ?
C1 C14 1.421(6) . ?
Al2 Al2 0.75(9) 4_566 ?
Al2 O7 1.66(2) 4_566 ?
Al2 N3 1.877(17) 4_566 ?
Al2 O7 1.878(11) . ?
Al2 O8 1.97(5) . ?
Al2 N3 2.107(11) . ?
Al2' Al2' 1.27(8) 4_566 ?
Al2' O8 1.68(4) . ?
Al2' O7 1.83(3) 4_566 ?
Al2' O7 1.878(6) . ?
Al2' N3 1.99(2) 4_566 ?
Al2' N3 2.104(6) . ?
O2 C36 1.317(5) . ?
N2 C22 1.280(6) . ?
N2 C21 1.440(6) . ?
C2 C7 1.387(6) . ?
C2 C3 1.551(7) . ?
O3 C37 1.302(6) . ?
C3 C4 1.528(7) . ?
C3 C5 1.531(7) . ?
C3 C6 1.538(7) . ?
O4 C37 1.222(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O5 C46 1.200(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O6 C46 1.347(6) . ?
O6 C47 1.440(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.415(8) . ?
C7 H7 0.9500 . ?
C8 C13 1.358(8) . ?
C8 C9 1.547(7) . ?
C9 C12 1.522(10) . ?
C9 C11 1.538(11) . ?
C9 C10 1.549(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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 . ?
C22 C23 1.423(7) . ?
C22 H22 0.9500 . ?
C21 C16 1.371(7) . ?
C21 C20 1.386(7) . ?
C20 C19 1.374(7) . ?
C20 H20 0.9500 . ?
C19 C18 1.399(8) . ?
C19 H19 0.9500 . ?
C18 C17 1.370(8) . ?
C18 H18 0.9500 . ?
C17 C16 1.395(7) . ?
C17 H17 0.9500 . ?
C15 C14 1.425(7) . ?
C15 H15 0.9500 . ?
C14 C13 1.421(6) . ?
C13 H13 0.9500 . ?
C23 C24 1.424(7) . ?
C23 C36 1.430(7) . ?
C24 C25 1.350(8) . ?
C24 H24 0.9500 . ?
C25 C30 1.399(8) . ?
C25 C26 1.536(8) . ?
C26 C27 1.481(10) . ?
C26 C29 1.499(10) . ?
C26 C28 1.521(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C32 C33 1.518(7) . ?
C32 C35 1.531(8) . ?
C32 C31 1.533(7) . ?
C32 C34 1.548(6) . ?
C31 C30 1.382(7) . ?
C31 C36 1.421(7) . ?
C30 H30 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 C38 1.528(7) . ?
C38 C40 1.545(8) . ?
C38 C39 1.551(7) . ?
C38 C45 1.572(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C43 C44 1.513(9) . ?
C43 C42 1.523(10) . ?
C43 C45 1.568(9) . ?
C43 H43 1.0000 . ?
C40 C41 1.497(9) . ?
C40 C44 1.539(9) . ?
C40 H40 1.0000 . ?
C42 C41 1.294(11) . ?
C42 H42 0.9500 . ?
C41 H41 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C46 C45 1.516(7) . ?
C45 H45 1.0000 . ?
C47 C48 1.508(8) . ?
C47 C49 1.512(8) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O7 C67 1.327(5) . ?
N3 C53 1.308(6) . ?
N3 C52 1.421(5) . ?
C52 C51 1.391(6) . ?
C52 C52 1.405(9) 4_566 ?
C50 C51 1.380(7) . ?
C50 C50 1.392(10) 4_566 ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C53 C54 1.421(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.414(6) . ?
C54 C67 1.420(6) . ?
C55 C56 1.376(6) . ?
C55 H55 0.9500 . ?
C56 C61 1.401(6) . ?
C56 C57 1.546(6) . ?
C57 C60 1.516(8) . ?
C57 C59 1.524(7) . ?
C57 C58 1.537(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C63 C65 1.525(7) . ?
C63 C62 1.536(6) . ?
C63 C64 1.545(6) . ?
C63 C66 1.549(7) . ?
C62 C61 1.398(6) . ?
C62 C67 1.414(6) . ?
C61 H61 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
O8 C68 1.206(11) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 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
O3 Al1 O1 103.95(16) . . ?
O3 Al1 O2 100.59(16) . . ?
O1 Al1 O2 90.26(15) . . ?
O3 Al1 N1 104.74(16) . . ?
O1 Al1 N1 89.35(15) . . ?
O2 Al1 N1 153.99(18) . . ?
O3 Al1 N2 104.46(17) . . ?
O1 Al1 N2 151.33(18) . . ?
O2 Al1 N2 88.33(15) . . ?
N1 Al1 N2 79.78(15) . . ?
C15 N1 C16 120.6(4) . . ?
C15 N1 Al1 123.3(3) . . ?
C16 N1 Al1 116.0(3) . . ?
O1 C1 C2 120.8(4) . . ?
O1 C1 C14 120.5(4) . . ?
C2 C1 C14 118.7(4) . . ?
Al2 Al2 O7 95(5) 4_566 4_566 ?
Al2 Al2 N3 97(5) 4_566 4_566 ?
O7 Al2 N3 97.6(14) 4_566 4_566 ?
Al2 Al2 O7 62(2) 4_566 . ?
O7 Al2 O7 92.5(9) 4_566 . ?
N3 Al2 O7 157(2) 4_566 . ?
Al2 Al2 O8 155(6) 4_566 . ?
O7 Al2 O8 103.2(15) 4_566 . ?
N3 Al2 O8 97.9(15) 4_566 . ?
O7 Al2 O8 99.5(19) . . ?
Al2 Al2 N3 62(2) 4_566 . ?
O7 Al2 N3 156(3) 4_566 . ?
N3 Al2 N3 78.6(5) 4_566 . ?
O7 Al2 N3 83.7(4) . . ?
O8 Al2 N3 101.2(18) . . ?
Al2' Al2' O8 179(3) 4_566 . ?
O8 Al2' O7 108.5(6) . 4_566 ?
Al2' Al2' O7 67.9(4) 4_566 . ?
O8 Al2' O7 111.3(18) . . ?
O7 Al2' O7 87.2(9) 4_566 . ?
O8 Al2' N3 104.1(7) . 4_566 ?
O7 Al2' N3 88.2(14) 4_566 4_566 ?
O7 Al2' N3 144(2) . 4_566 ?
Al2' Al2' N3 67.3(3) 4_566 . ?
O8 Al2' N3 112.4(17) . . ?
O7 Al2' N3 139(2) 4_566 . ?
O7 Al2' N3 83.8(2) . . ?
N3 Al2' N3 76.2(5) 4_566 . ?
C1 O1 Al1 133.1(3) . . ?
C36 O2 Al1 128.3(3) . . ?
C22 N2 C21 121.1(4) . . ?
C22 N2 Al1 122.8(3) . . ?
C21 N2 Al1 115.4(3) . . ?
C7 C2 C1 118.0(4) . . ?
C7 C2 C3 121.0(4) . . ?
C1 C2 C3 121.0(4) . . ?
C37 O3 Al1 132.7(3) . . ?
C4 C3 C5 109.4(4) . . ?
C4 C3 C6 108.2(4) . . ?
C5 C3 C6 108.1(5) . . ?
C4 C3 C2 109.8(4) . . ?
C5 C3 C2 110.0(4) . . ?
C6 C3 C2 111.4(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C46 O6 C47 116.8(4) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 C8 124.2(5) . . ?
C2 C7 H7 117.9 . . ?
C8 C7 H7 117.9 . . ?
C13 C8 C7 117.4(4) . . ?
C13 C8 C9 123.3(5) . . ?
C7 C8 C9 119.2(5) . . ?
C12 C9 C11 107.9(7) . . ?
C12 C9 C8 111.1(5) . . ?
C11 C9 C8 109.1(5) . . ?
C12 C9 C10 109.4(6) . . ?
C11 C9 C10 110.7(7) . . ?
C8 C9 C10 108.6(5) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C22 C23 125.0(4) . . ?
N2 C22 H22 117.5 . . ?
C23 C22 H22 117.5 . . ?
C16 C21 C20 121.1(4) . . ?
C16 C21 N2 114.5(4) . . ?
C20 C21 N2 124.4(4) . . ?
C19 C20 C21 119.1(5) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C17 C18 C19 120.3(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C17 C16 119.5(5) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C21 C16 C17 119.8(5) . . ?
C21 C16 N1 114.0(4) . . ?
C17 C16 N1 126.0(4) . . ?
N1 C15 C14 125.8(4) . . ?
N1 C15 H15 117.1 . . ?
C14 C15 H15 117.1 . . ?
C1 C14 C13 120.5(4) . . ?
C1 C14 C15 121.1(4) . . ?
C13 C14 C15 118.1(4) . . ?
C8 C13 C14 121.1(5) . . ?
C8 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C22 C23 C24 117.6(4) . . ?
C22 C23 C36 121.8(4) . . ?
C24 C23 C36 120.6(5) . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C30 118.3(5) . . ?
C24 C25 C26 121.4(5) . . ?
C30 C25 C26 120.0(5) . . ?
C27 C26 C29 121.5(8) . . ?
C27 C26 C28 102.4(9) . . ?
C29 C26 C28 96.6(9) . . ?
C27 C26 C25 111.9(7) . . ?
C29 C26 C25 114.4(6) . . ?
C28 C26 C25 106.7(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C32 C35 111.7(4) . . ?
C33 C32 C31 111.4(4) . . ?
C35 C32 C31 108.3(4) . . ?
C33 C32 C34 106.4(4) . . ?
C35 C32 C34 107.2(4) . . ?
C31 C32 C34 111.8(4) . . ?
C30 C31 C36 117.6(5) . . ?
C30 C31 C32 121.9(5) . . ?
C36 C31 C32 120.4(4) . . ?
C31 C30 C25 124.6(5) . . ?
C31 C30 H30 117.7 . . ?
C25 C30 H30 117.7 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C37 O3 123.3(5) . . ?
O4 C37 C38 123.2(5) . . ?
O3 C37 C38 113.4(4) . . ?
O2 C36 C31 122.4(4) . . ?
O2 C36 C23 119.4(4) . . ?
C31 C36 C23 118.1(4) . . ?
C37 C38 C40 113.4(4) . . ?
C37 C38 C39 106.2(4) . . ?
C40 C38 C39 112.0(5) . . ?
C37 C38 C45 114.2(4) . . ?
C40 C38 C45 100.9(4) . . ?
C39 C38 C45 110.2(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C44 C43 C42 98.8(6) . . ?
C44 C43 C45 99.7(5) . . ?
C42 C43 C45 107.2(5) . . ?
C44 C43 H43 116.2 . . ?
C42 C43 H43 116.2 . . ?
C45 C43 H43 116.2 . . ?
C41 C40 C44 99.2(5) . . ?
C41 C40 C38 109.6(5) . . ?
C44 C40 C38 101.0(5) . . ?
C41 C40 H40 115.1 . . ?
C44 C40 H40 115.1 . . ?
C38 C40 H40 115.1 . . ?
C41 C42 C43 107.9(6) . . ?
C41 C42 H42 126.0 . . ?
C43 C42 H42 126.0 . . ?
C42 C41 C40 108.1(6) . . ?
C42 C41 H41 126.0 . . ?
C40 C41 H41 126.0 . . ?
C43 C44 C40 93.7(5) . . ?
C43 C44 H44A 113.0 . . ?
C40 C44 H44A 113.0 . . ?
C43 C44 H44B 113.0 . . ?
C40 C44 H44B 113.0 . . ?
H44A C44 H44B 110.4 . . ?
O5 C46 O6 123.4(5) . . ?
O5 C46 C45 126.1(5) . . ?
O6 C46 C45 110.3(4) . . ?
C46 C45 C43 108.3(5) . . ?
C46 C45 C38 118.1(4) . . ?
C43 C45 C38 103.4(4) . . ?
C46 C45 H45 108.9 . . ?
C43 C45 H45 108.9 . . ?
C38 C45 H45 108.9 . . ?
O6 C47 C48 109.7(5) . . ?
O6 C47 C49 106.4(5) . . ?
C48 C47 C49 112.5(5) . . ?
O6 C47 H47 109.4 . . ?
C48 C47 H47 109.4 . . ?
C49 C47 H47 109.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C67 O7 Al2 125.9(7) . 4_566 ?
C67 O7 Al2' 123.8(4) . 4_566 ?
Al2 O7 Al2' 8.7(13) 4_566 4_566 ?
C67 O7 Al2' 137.6(6) . . ?
Al2' O7 Al2' 40(2) 4_566 . ?
C67 O7 Al2 139.7(4) . . ?
Al2 O7 Al2 24(3) 4_566 . ?
C53 N3 C52 119.1(4) . . ?
C53 N3 Al2 118.5(4) . 4_566 ?
C52 N3 Al2 120.4(6) . 4_566 ?
C53 N3 Al2' 118.8(4) . 4_566 ?
C52 N3 Al2' 117.0(6) . 4_566 ?
Al2 N3 Al2' 8.7(12) 4_566 4_566 ?
C53 N3 Al2' 126.6(5) . . ?
C52 N3 Al2' 112.6(3) . . ?
Al2' N3 Al2' 36(2) 4_566 . ?
C53 N3 Al2 128.6(4) . . ?
C52 N3 Al2 112.1(4) . . ?
Al2 N3 Al2 21(3) 4_566 . ?
C51 C52 C52 119.7(3) . 4_566 ?
C51 C52 N3 127.0(4) . . ?
C52 C52 N3 113.3(2) 4_566 . ?
C51 C50 C50 120.3(3) . 4_566 ?
C51 C50 H50 119.8 . . ?
C50 C50 H50 119.8 4_566 . ?
C50 C51 C52 119.9(4) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
N3 C53 C54 124.9(4) . . ?
N3 C53 H53 117.6 . . ?
C54 C53 H53 117.6 . . ?
C55 C54 C67 121.0(4) . . ?
C55 C54 C53 116.5(4) . . ?
C67 C54 C53 122.5(4) . . ?
C56 C55 C54 121.5(4) . . ?
C56 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
C55 C56 C61 116.2(4) . . ?
C55 C56 C57 122.8(4) . . ?
C61 C56 C57 120.9(4) . . ?
C60 C57 C59 108.7(4) . . ?
C60 C57 C58 108.6(4) . . ?
C59 C57 C58 109.2(5) . . ?
C60 C57 C56 109.9(4) . . ?
C59 C57 C56 109.0(4) . . ?
C58 C57 C56 111.4(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C65 C63 C62 110.1(4) . . ?
C65 C63 C64 107.7(4) . . ?
C62 C63 C64 113.2(4) . . ?
C65 C63 C66 110.4(4) . . ?
C62 C63 C66 108.3(4) . . ?
C64 C63 C66 107.1(4) . . ?
C61 C62 C67 117.6(4) . . ?
C61 C62 C63 121.2(4) . . ?
C67 C62 C63 121.2(4) . . ?
C62 C61 C56 125.3(4) . . ?
C62 C61 H61 117.3 . . ?
C56 C61 H61 117.3 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C68 O8 Al2' 141.0(9) . . ?
C68 O8 Al2 138.2(8) . . ?
O8 C68 H68A 109.5 . . ?
O8 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O8 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O7 C67 C62 121.5(4) . . ?
O7 C67 C54 120.2(4) . . ?
C62 C67 C54 118.3(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 O1 Al1 168.4(3) . . . . ?
C14 C1 O1 Al1 -14.0(7) . . . . ?
O3 Al1 O1 C1 -78.7(4) . . . . ?
O2 Al1 O1 C1 -179.7(4) . . . . ?
N1 Al1 O1 C1 26.4(4) . . . . ?
N2 Al1 O1 C1 93.4(5) . . . . ?
O3 Al1 O2 C36 61.7(4) . . . . ?
O1 Al1 O2 C36 166.0(4) . . . . ?
N1 Al1 O2 C36 -105.0(5) . . . . ?
N2 Al1 O2 C36 -42.7(4) . . . . ?
O1 C1 C2 C7 -179.4(4) . . . . ?
C14 C1 C2 C7 3.0(7) . . . . ?
O1 C1 C2 C3 3.1(7) . . . . ?
C14 C1 C2 C3 -174.5(4) . . . . ?
O1 Al1 O3 C37 139.3(4) . . . . ?
O2 Al1 O3 C37 -127.8(4) . . . . ?
N1 Al1 O3 C37 46.2(4) . . . . ?
N2 Al1 O3 C37 -36.8(4) . . . . ?
C7 C2 C3 C4 118.8(5) . . . . ?
C1 C2 C3 C4 -63.7(6) . . . . ?
C7 C2 C3 C5 -120.7(5) . . . . ?
C1 C2 C3 C5 56.7(6) . . . . ?
C7 C2 C3 C6 -0.9(7) . . . . ?
C1 C2 C3 C6 176.5(5) . . . . ?
C1 C2 C7 C8 0.7(8) . . . . ?
C3 C2 C7 C8 178.2(5) . . . . ?
C2 C7 C8 C13 -3.4(9) . . . . ?
C2 C7 C8 C9 178.9(5) . . . . ?
C13 C8 C9 C12 6.6(9) . . . . ?
C7 C8 C9 C12 -175.9(6) . . . . ?
C13 C8 C9 C11 125.5(7) . . . . ?
C7 C8 C9 C11 -57.0(8) . . . . ?
C13 C8 C9 C10 -113.8(7) . . . . ?
C7 C8 C9 C10 63.8(8) . . . . ?
C21 N2 C22 C23 179.4(5) . . . . ?
Al1 N2 C22 C23 -10.4(7) . . . . ?
C22 N2 C21 C16 171.6(5) . . . . ?
Al1 N2 C21 C16 0.7(6) . . . . ?
C22 N2 C21 C20 -8.6(8) . . . . ?
Al1 N2 C21 C20 -179.4(4) . . . . ?
C16 C21 C20 C19 -0.5(8) . . . . ?
N2 C21 C20 C19 179.6(5) . . . . ?
C21 C20 C19 C18 1.5(8) . . . . ?
C20 C19 C18 C17 -0.9(9) . . . . ?
C19 C18 C17 C16 -0.5(9) . . . . ?
C20 C21 C16 C17 -0.9(8) . . . . ?
N2 C21 C16 C17 178.9(5) . . . . ?
C20 C21 C16 N1 -177.0(5) . . . . ?
N2 C21 C16 N1 2.9(6) . . . . ?
C18 C17 C16 C21 1.5(8) . . . . ?
C18 C17 C16 N1 177.0(5) . . . . ?
C15 N1 C16 C21 177.7(5) . . . . ?
Al1 N1 C16 C21 -5.3(6) . . . . ?
C15 N1 C16 C17 2.0(8) . . . . ?
Al1 N1 C16 C17 178.9(4) . . . . ?
C16 N1 C15 C14 -168.3(5) . . . . ?
Al1 N1 C15 C14 14.9(7) . . . . ?
O1 C1 C14 C13 178.4(5) . . . . ?
C2 C1 C14 C13 -4.0(7) . . . . ?
O1 C1 C14 C15 -8.7(7) . . . . ?
C2 C1 C14 C15 168.9(5) . . . . ?
N1 C15 C14 C1 6.3(8) . . . . ?
N1 C15 C14 C13 179.4(5) . . . . ?
C7 C8 C13 C14 2.4(8) . . . . ?
C9 C8 C13 C14 180.0(6) . . . . ?
C1 C14 C13 C8 1.2(8) . . . . ?
C15 C14 C13 C8 -171.9(5) . . . . ?
N2 C22 C23 C24 169.1(5) . . . . ?
N2 C22 C23 C36 -11.2(8) . . . . ?
C22 C23 C24 C25 -179.8(6) . . . . ?
C36 C23 C24 C25 0.6(9) . . . . ?
C23 C24 C25 C30 -1.6(9) . . . . ?
C23 C24 C25 C26 172.0(6) . . . . ?
C24 C25 C26 C27 34.1(11) . . . . ?
C30 C25 C26 C27 -152.4(8) . . . . ?
C24 C25 C26 C29 177.4(9) . . . . ?
C30 C25 C26 C29 -9.2(12) . . . . ?
C24 C25 C26 C28 -77.1(10) . . . . ?
C30 C25 C26 C28 96.4(8) . . . . ?
C33 C32 C31 C30 129.8(5) . . . . ?
C35 C32 C31 C30 -107.0(6) . . . . ?
C34 C32 C31 C30 10.8(7) . . . . ?
C33 C32 C31 C36 -55.3(6) . . . . ?
C35 C32 C31 C36 67.9(6) . . . . ?
C34 C32 C31 C36 -174.3(5) . . . . ?
C36 C31 C30 C25 4.1(9) . . . . ?
C32 C31 C30 C25 179.1(6) . . . . ?
C24 C25 C30 C31 -0.9(10) . . . . ?
C26 C25 C30 C31 -174.5(6) . . . . ?
Al1 O3 C37 O4 -1.8(7) . . . . ?
Al1 O3 C37 C38 174.0(3) . . . . ?
Al1 O2 C36 C31 -147.8(4) . . . . ?
Al1 O2 C36 C23 33.7(6) . . . . ?
C30 C31 C36 O2 176.7(5) . . . . ?
C32 C31 C36 O2 1.6(7) . . . . ?
C30 C31 C36 C23 -4.8(7) . . . . ?
C32 C31 C36 C23 -179.9(5) . . . . ?
C22 C23 C36 O2 1.6(7) . . . . ?
C24 C23 C36 O2 -178.8(5) . . . . ?
C22 C23 C36 C31 -176.9(5) . . . . ?
C24 C23 C36 C31 2.7(7) . . . . ?
O4 C37 C38 C40 -4.8(7) . . . . ?
O3 C37 C38 C40 179.4(4) . . . . ?
O4 C37 C38 C39 118.6(5) . . . . ?
O3 C37 C38 C39 -57.2(5) . . . . ?
O4 C37 C38 C45 -119.7(5) . . . . ?
O3 C37 C38 C45 64.5(6) . . . . ?
C37 C38 C40 C41 -56.4(6) . . . . ?
C39 C38 C40 C41 -176.6(5) . . . . ?
C45 C38 C40 C41 66.2(6) . . . . ?
C37 C38 C40 C44 -160.3(5) . . . . ?
C39 C38 C40 C44 79.5(6) . . . . ?
C45 C38 C40 C44 -37.7(5) . . . . ?
C44 C43 C42 C41 -34.3(7) . . . . ?
C45 C43 C42 C41 68.7(7) . . . . ?
C43 C42 C41 C40 -0.1(8) . . . . ?
C44 C40 C41 C42 33.9(7) . . . . ?
C38 C40 C41 C42 -71.4(7) . . . . ?
C42 C43 C44 C40 50.9(5) . . . . ?
C45 C43 C44 C40 -58.4(5) . . . . ?
C41 C40 C44 C43 -51.5(6) . . . . ?
C38 C40 C44 C43 60.6(6) . . . . ?
C47 O6 C46 O5 4.2(8) . . . . ?
C47 O6 C46 C45 -171.4(5) . . . . ?
O5 C46 C45 C43 -84.0(7) . . . . ?
O6 C46 C45 C43 91.4(5) . . . . ?
O5 C46 C45 C38 33.0(8) . . . . ?
O6 C46 C45 C38 -151.6(5) . . . . ?
C44 C43 C45 C46 162.5(4) . . . . ?
C42 C43 C45 C46 60.1(6) . . . . ?
C44 C43 C45 C38 36.4(5) . . . . ?
C42 C43 C45 C38 -66.0(6) . . . . ?
C37 C38 C45 C46 3.5(7) . . . . ?
C40 C38 C45 C46 -118.5(5) . . . . ?
C39 C38 C45 C46 123.0(5) . . . . ?
C37 C38 C45 C43 123.1(5) . . . . ?
C40 C38 C45 C43 1.1(5) . . . . ?
C39 C38 C45 C43 -117.4(5) . . . . ?
C46 O6 C47 C48 79.3(6) . . . . ?
C46 O6 C47 C49 -158.7(5) . . . . ?
Al2' Al2' O7 C67 -89(3) 4_566 . . . ?
O8 Al2' O7 C67 90.8(9) . . . . ?
O7 Al2' O7 C67 -160.4(7) 4_566 . . . ?
N3 Al2' O7 C67 -77(4) 4_566 . . . ?
N3 Al2' O7 C67 -21(3) . . . . ?
O8 Al2' O7 Al2' 180(2) . . . 4_566 ?
O7 Al2' O7 Al2' -72(2) 4_566 . . 4_566 ?
N3 Al2' O7 Al2' 11.6(11) 4_566 . . 4_566 ?
N3 Al2' O7 Al2' 67.9(3) . . . 4_566 ?
Al2 Al2 O7 C67 -64(6) 4_566 . . . ?
O7 Al2 O7 C67 -158.3(6) 4_566 . . . ?
N3 Al2 O7 C67 -42(9) 4_566 . . . ?
O8 Al2 O7 C67 97.9(18) . . . . ?
N3 Al2 O7 C67 -3(3) . . . . ?
O7 Al2 O7 Al2 -94(6) 4_566 . . 4_566 ?
N3 Al2 O7 Al2 22(3) 4_566 . . 4_566 ?
O8 Al2 O7 Al2 162(4) . . . 4_566 ?
N3 Al2 O7 Al2 62(3) . . . 4_566 ?
C53 N3 C52 C51 8.4(8) . . . . ?
Al2 N3 C52 C51 171.9(19) 4_566 . . . ?
Al2' N3 C52 C51 162.8(12) 4_566 . . . ?
Al2' N3 C52 C51 -157.5(14) . . . . ?
Al2 N3 C52 C51 -166.8(17) . . . . ?
C53 N3 C52 C52 -171.5(6) . . . 4_566 ?
Al2 N3 C52 C52 -8(2) 4_566 . . 4_566 ?
Al2' N3 C52 C52 -17.1(13) 4_566 . . 4_566 ?
Al2' N3 C52 C52 22.5(15) . . . 4_566 ?
Al2 N3 C52 C52 13.3(18) . . . 4_566 ?
C50 C50 C51 C52 0.7(11) 4_566 . . . ?
C52 C52 C51 C50 2.7(10) 4_566 . . . ?
N3 C52 C51 C50 -177.2(6) . . . . ?
C52 N3 C53 C54 177.4(5) . . . . ?
Al2 N3 C53 C54 14(2) 4_566 . . . ?
Al2' N3 C53 C54 23.5(15) 4_566 . . . ?
Al2' N3 C53 C54 -18.8(16) . . . . ?
Al2 N3 C53 C54 -8(2) . . . . ?
N3 C53 C54 C55 -175.3(5) . . . . ?
N3 C53 C54 C67 4.4(8) . . . . ?
C67 C54 C55 C56 -0.4(8) . . . . ?
C53 C54 C55 C56 179.3(5) . . . . ?
C54 C55 C56 C61 1.7(7) . . . . ?
C54 C55 C56 C57 -179.6(5) . . . . ?
C55 C56 C57 C60 -117.2(5) . . . . ?
C61 C56 C57 C60 61.5(6) . . . . ?
C55 C56 C57 C59 123.8(5) . . . . ?
C61 C56 C57 C59 -57.6(6) . . . . ?
C55 C56 C57 C58 3.2(7) . . . . ?
C61 C56 C57 C58 -178.2(5) . . . . ?
C65 C63 C62 C61 119.8(5) . . . . ?
C64 C63 C62 C61 -0.8(7) . . . . ?
C66 C63 C62 C61 -119.3(5) . . . . ?
C65 C63 C62 C67 -58.4(6) . . . . ?
C64 C63 C62 C67 -179.0(5) . . . . ?
C66 C63 C62 C67 62.5(6) . . . . ?
C67 C62 C61 C56 -1.4(8) . . . . ?
C63 C62 C61 C56 -179.6(5) . . . . ?
C55 C56 C61 C62 -0.8(8) . . . . ?
C57 C56 C61 C62 -179.6(5) . . . . ?
O7 Al2' O8 C68 81.0(13) 4_566 . . . ?
O7 Al2' O8 C68 175.4(11) . . . . ?
N3 Al2' O8 C68 -11.9(19) 4_566 . . . ?
N3 Al2' O8 C68 -92.6(18) . . . . ?
Al2 O7 C67 C62 155(2) 4_566 . . . ?
Al2' O7 C67 C62 145.1(13) 4_566 . . . ?
Al2' O7 C67 C62 -164.0(19) . . . . ?
Al2 O7 C67 C62 -178(3) . . . . ?
Al2 O7 C67 C54 -26(2) 4_566 . . . ?
Al2' O7 C67 C54 -36.2(14) 4_566 . . . ?
Al2' O7 C67 C54 15(2) . . . . ?
Al2 O7 C67 C54 0(3) . . . . ?
C61 C62 C67 O7 -178.7(4) . . . . ?
C63 C62 C67 O7 -0.5(7) . . . . ?
C61 C62 C67 C54 2.6(7) . . . . ?
C63 C62 C67 C54 -179.2(4) . . . . ?
C55 C54 C67 O7 179.5(5) . . . . ?
C53 C54 C67 O7 -0.2(7) . . . . ?
C55 C54 C67 C62 -1.8(7) . . . . ?
C53 C54 C67 C62 178.5(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
C53 H53 O4 0.95 2.37 3.257(6) 155.2 4_566 yes

_refine_diff_density_max         0.797
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.050




# start Validation Reply Form
_vrf_STRVA01_t2220_sq            
;
PROBLEM: Flack test results are ambiguous.
RESPONSE: Despite our efforts of multiple syntheses and recrystallizations, the molecule of interest always co-crystallizes with starting material and as a twin. However, we were still able to solve the structure to analyze the connectivity of the molecule of interest, which was the extent of our analysis. Furthermore, a solvent molecule was squeezed out of the structure and there was disorder throughout the structure, including the identity of the ligand on the starting material. Despite 1H NMR evidence that the ligand on the starting material is an isopropoxide, the structure could not be refined with the ligand as an isopropoxide so it is instead modeled as a methoxide.
;
_vrf_PLAT220_t2220_sq            
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 4.0 Ratio
RESPONSE: Despite our efforts of multiple syntheses and recrystallizations, the molecule of interest always co-crystallizes with starting material and as a twin. However, we were still able to solve the structure to analyze the connectivity of the molecule of interest, which was the extent of our analysis. Furthermore, a solvent molecule was squeezed out of the structure and there was disorder throughout the structure, including the identity of the ligand on the starting material. Despite 1H NMR evidence that the ligand on the starting material is an isopropoxide, the structure could not be refined with the ligand as an isopropoxide so it is instead modeled as a methoxide.
;
_vrf_PLAT222_t2220_sq            
;
PROBLEM: NonSolvent Resd 1 H Uiso(max)/Uiso(min) Range 4.4 Ratio
RESPONSE: Despite our efforts of multiple syntheses and recrystallizations, the molecule of interest always co-crystallizes with starting material and as a twin. However, we were still able to solve the structure to analyze the connectivity of the molecule of interest, which was the extent of our analysis. Furthermore, a solvent molecule was squeezed out of the structure and there was disorder throughout the structure, including the identity of the ligand on the starting material. Despite 1H NMR evidence that the ligand on the starting material is an isopropoxide, the structure could not be refined with the ligand as an isopropoxide so it is instead modeled as a methoxide.
;
_vrf_PLAT230_t2220_sq            
;
PROBLEM: Hirshfeld Test Diff for C26 --C27 . 5.9 s.u.
RESPONSE: Despite our efforts of multiple syntheses and recrystallizations, the molecule of interest always co-crystallizes with starting material and as a twin. However, we were still able to solve the structure to analyze the connectivity of the molecule of interest, which was the extent of our analysis. Furthermore, a solvent molecule was squeezed out of the structure and there was disorder throughout the structure, including the identity of the ligand on the starting material. Despite 1H NMR evidence that the ligand on the starting material is an isopropoxide, the structure could not be refined with the ligand as an isopropoxide so it is instead modeled as a methoxide.
;
_vrf_PLAT242_t2220_sq            
;
PROBLEM: Low \^a\/E?MainMol\^a\/E? Ueq as Compared to Neighbors of C26 Check
RESPONSE: Despite our efforts of multiple syntheses and recrystallizations, the molecule of interest always co-crystallizes with starting material and as a twin. However, we were still able to solve the structure to analyze the connectivity of the molecule of interest, which was the extent of our analysis. Furthermore, a solvent molecule was squeezed out of the structure and there was disorder throughout the structure, including the identity of the ligand on the starting material. Despite 1H NMR evidence that the ligand on the starting material is an isopropoxide, the structure could not be refined with the ligand as an isopropoxide so it is instead modeled as a methoxide.
;
_vrf_PLAT340_t2220_sq            
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.00771 Ang.
RESPONSE: Despite our efforts of multiple syntheses and recrystallizations, the molecule of interest always co-crystallizes with starting material and as a twin. However, we were still able to solve the structure to analyze the connectivity of the molecule of interest, which was the extent of our analysis. Furthermore, a solvent molecule was squeezed out of the structure and there was disorder throughout the structure, including the identity of the ligand on the starting material. Despite 1H NMR evidence that the ligand on the starting material is an isopropoxide, the structure could not be refined with the ligand as an isopropoxide so it is instead modeled as a methoxide.
;
_vrf_PLAT412_t2220_sq            
;
PROBLEM: Short Intra XH3 .. XHn H24 ..H27B . 1.85 Ang.
RESPONSE: Despite our efforts of multiple syntheses and recrystallizations, the molecule of interest always co-crystallizes with starting material and as a twin. However, we were still able to solve the structure to analyze the connectivity of the molecule of interest, which was the extent of our analysis. Furthermore, a solvent molecule was squeezed out of the structure and there was disorder throughout the structure, including the identity of the ligand on the starting material. Despite 1H NMR evidence that the ligand on the starting material is an isopropoxide, the structure could not be refined with the ligand as an isopropoxide so it is instead modeled as a methoxide.
;
_vrf_PLAT911_t2220_sq            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 80 Report
RESPONSE: Despite our efforts of multiple syntheses and recrystallizations, the molecule of interest always co-crystallizes with starting material and as a twin. However, we were still able to solve the structure to analyze the connectivity of the molecule of interest, which was the extent of our analysis. Furthermore, a solvent molecule was squeezed out of the structure and there was disorder throughout the structure, including the identity of the ligand on the starting material. Despite 1H NMR evidence that the ligand on the starting material is an isopropoxide, the structure could not be refined with the ligand as an isopropoxide so it is instead modeled as a methoxide.
;
_vrf_PLAT913_t2220_sq            
;
PROBLEM: Missing # of Very Strong Reflections in FCF .... 4 Note
RESPONSE: Despite our efforts of multiple syntheses and recrystallizations, the molecule of interest always co-crystallizes with starting material and as a twin. However, we were still able to solve the structure to analyze the connectivity of the molecule of interest, which was the extent of our analysis. Furthermore, a solvent molecule was squeezed out of the structure and there was disorder throughout the structure, including the identity of the ligand on the starting material. Despite 1H NMR evidence that the ligand on the starting material is an isopropoxide, the structure could not be refined with the ligand as an isopropoxide so it is instead modeled as a methoxide.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_t2620_sq
_database_code_depnum_ccdc_archive 'CCDC 2024018'
loop_
_audit_author_name
_audit_author_address
'Caitlin Bouchey'
;Washington University in Saint Louis
United States of America
;
_audit_update_record             
;
2020-08-19 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_t2620_sq            
;
PROBLEM: Hirshfeld Test Diff for    C18      --C19      .        7.2 s.u.
RESPONSE: Despite our efforts of multiple syntheses and recrystallizations, the molecule of interest always co-crystallizes with starting material and as a twin. However, we were still able to solve the structure to analyze the connectivity of the molecule of interest, which was the extent of our analysis. Furthermore, a solvent molecule was squeezed out of the structure and there was disorder throughout the structure, including the identity of the ligand on the starting material. Despite 1H NMR evidence that the ligand on the starting material is an isopropoxide, the structure could not be refined with the ligand as an isopropoxide so it is instead modeled as a methoxide.
;
_vrf_PLAT340_t2620_sq            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0102 Ang.
RESPONSE: Despite our efforts of multiple syntheses and recrystallizations, the molecule of interest always co-crystallizes with starting material and as a twin. However, we were still able to solve the structure to analyze the connectivity of the molecule of interest, which was the extent of our analysis. Furthermore, a solvent molecule was squeezed out of the structure and there was disorder throughout the structure, including the identity of the ligand on the starting material. Despite 1H NMR evidence that the ligand on the starting material is an isopropoxide, the structure could not be refined with the ligand as an isopropoxide so it is instead modeled as a methoxide.
;
_vrf_STRVA01_t2620_sq            
;
PROBLEM: Flack test results are ambiguous.
RESPONSE: Despite our efforts of multiple syntheses and recrystallizations, the
;
_vrf_PLAT234_t2620_sq            
;
PROBLEM: Large Hirshfeld Difference C32      --C34      .       0.16 Ang.
RESPONSE: Despite our efforts of multiple syntheses and recrystallizations, the
;
_vrf_PLAT234_t2620_sq_2          
;
PROBLEM: Large Hirshfeld Difference C44      --C45      .       0.16 Ang.
RESPONSE: Despite our efforts of multiple syntheses and recrystallizations, the
;
_vrf_PLAT242_t2620_sq            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C26 Check
RESPONSE: Despite our efforts of multiple syntheses and recrystallizations, the
;
_vrf_PLAT250_t2620_sq            
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.1 Note
RESPONSE: Despite our efforts of multiple syntheses and recrystallizations, the
;
_vrf_PLAT723_t2620_sq            
;
PROBLEM: Torsion Calc      -11.00, Rep      -8(28) Dev...       3.00 Sigma
RESPONSE: Despite our efforts of multiple syntheses and recrystallizations, the
;
_vrf_PLAT907_t2620_sq            
;
PROBLEM: Flack x > 0.5, Structure Needs to be Inverted? .       0.68 Check
RESPONSE: Despite our efforts of multiple syntheses and recrystallizations, the
;
_vrf_PLAT911_t2620_sq            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          5 Report
RESPONSE: Despite our efforts of multiple syntheses and recrystallizations, the
;
# Added during the CSD deposition process: Wednesday 19 August 2020 03:03 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'YP salphLAl(oCHCA-OiPr)'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C50 H65 Al N2 O6), C 37 H49 Al N2 O3'
_chemical_formula_sum            'C137 H179 Al3 N6 O15'
_chemical_formula_weight         2230.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.7869(7)
_cell_length_b                   30.5983(9)
_cell_length_c                   21.2437(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14812.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      74.48

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.000
_exptl_crystal_F_000             4808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    0.667
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_T_max  0.8645
_exptl_absorpt_process_details   'SADABS (Krause, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Sealed-tube
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68010
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.888
_diffrn_reflns_theta_max         74.631
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15150
_reflns_number_gt                10799
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.862
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX 3, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Shelxle-(Rev. 860) (Huebschle, C. B. 2011)'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1149P)²+29.3290P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.68(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         15150
_refine_ls_number_parameters     751
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0850
_refine_ls_wR_factor_ref         0.2518
_refine_ls_wR_factor_gt          0.2174
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.39936(8) 0.68259(5) 0.32869(10) 0.0489(4) Uani 1 1 d . . . . .
C1 C 0.3043(3) 0.62728(18) 0.2945(3) 0.0457(13) Uani 1 1 d . . . . .
O1 O 0.33229(19) 0.66536(12) 0.2943(2) 0.0506(11) Uani 1 1 d . . . . .
O2 O 0.39058(18) 0.73650(12) 0.2956(2) 0.0499(10) Uani 1 1 d . . . . .
C2 C 0.2448(3) 0.62466(18) 0.2710(3) 0.0491(15) Uani 1 1 d . . . . .
O3 O 0.38033(19) 0.69247(13) 0.4087(2) 0.0532(11) Uani 1 1 d . . . . .
C3 C 0.2137(3) 0.6645(2) 0.2438(4) 0.0535(16) Uani 1 1 d . . . . .
O4 O 0.45571(19) 0.66333(15) 0.4614(2) 0.0570(12) Uani 1 1 d . . . . .
C4 C 0.2484(3) 0.6825(2) 0.1876(4) 0.0598(18) Uani 1 1 d . . . . .
H4A H 0.286996 0.692484 0.201908 0.090 Uiso 1 1 calc R U . . .
H4B H 0.226937 0.707000 0.168929 0.090 Uiso 1 1 calc R U . . .
H4C H 0.253359 0.659366 0.156108 0.090 Uiso 1 1 calc R U . . .
O5 O 0.3292(2) 0.61724(14) 0.4676(3) 0.0604(13) Uani 1 1 d . . . . .
C5 C 0.2068(3) 0.7005(2) 0.2929(4) 0.0626(18) Uani 1 1 d . . . . .
H5A H 0.180826 0.690329 0.326646 0.094 Uiso 1 1 calc R U . . .
H5B H 0.189729 0.726485 0.273058 0.094 Uiso 1 1 calc R U . . .
H5C H 0.245276 0.707834 0.310519 0.094 Uiso 1 1 calc R U . . .
O6 O 0.2391(2) 0.64567(15) 0.4858(3) 0.0664(14) Uani 1 1 d . . . . .
C6 C 0.1519(3) 0.6532(2) 0.2188(4) 0.0614(18) Uani 1 1 d . . . . .
H6A H 0.154954 0.630003 0.187176 0.092 Uiso 1 1 calc R U . . .
H6B H 0.134303 0.679228 0.199714 0.092 Uiso 1 1 calc R U . . .
H6C H 0.127212 0.643161 0.253736 0.092 Uiso 1 1 calc R U . . .
N1 N 0.4279(2) 0.62164(16) 0.3272(3) 0.0493(12) Uani 1 1 d . . . . .
N2 N 0.4863(2) 0.69243(15) 0.3279(2) 0.0446(11) Uani 1 1 d . . . . .
C7 C 0.2175(3) 0.58411(19) 0.2742(3) 0.0534(16) Uani 1 1 d . . . . .
H7 H 0.178055 0.582105 0.260096 0.064 Uiso 1 1 calc R U . . .
C8 C 0.2446(3) 0.54547(19) 0.2970(4) 0.0575(17) Uani 1 1 d . . . . .
C9 C 0.2087(4) 0.5032(2) 0.2981(5) 0.075(2) Uani 1 1 d . . . . .
C12 C 0.2457(5) 0.4651(2) 0.3249(5) 0.089(3) Uani 1 1 d . . . . .
H12A H 0.281621 0.461841 0.299996 0.133 Uiso 1 1 calc R U . . .
H12B H 0.222879 0.437937 0.322787 0.133 Uiso 1 1 calc R U . . .
H12C H 0.255889 0.471293 0.368754 0.133 Uiso 1 1 calc R U . . .
C10 C 0.1904(5) 0.4914(2) 0.2303(5) 0.090(3) Uani 1 1 d . . . . .
H10A H 0.167341 0.515440 0.212359 0.136 Uiso 1 1 calc R U . . .
H10B H 0.166632 0.464731 0.230791 0.136 Uiso 1 1 calc R U . . .
H10C H 0.225540 0.486662 0.204628 0.136 Uiso 1 1 calc R U . . .
C11 C 0.1539(5) 0.5091(3) 0.3382(7) 0.116(4) Uani 1 1 d . . . . .
H11A H 0.165437 0.515947 0.381600 0.174 Uiso 1 1 calc R U . . .
H11B H 0.130808 0.482132 0.337749 0.174 Uiso 1 1 calc R U . . .
H11C H 0.130320 0.533163 0.321258 0.174 Uiso 1 1 calc R U . . .
C22 C 0.5087(3) 0.7309(2) 0.3352(3) 0.0495(14) Uani 1 1 d . . . . .
H22 H 0.549805 0.732519 0.342548 0.059 Uiso 1 1 calc R U . . .
C21 C 0.5218(3) 0.6542(2) 0.3296(3) 0.0487(14) Uani 1 1 d . . . . .
C20 C 0.5826(3) 0.6534(2) 0.3298(4) 0.0569(16) Uani 1 1 d . . . . .
H20 H 0.604245 0.679943 0.328158 0.068 Uiso 1 1 calc R U . . .
C19 C 0.6115(3) 0.6136(2) 0.3325(4) 0.0620(18) Uani 1 1 d . . . . .
H19 H 0.653168 0.612953 0.333153 0.074 Uiso 1 1 calc R U . . .
C18 C 0.5808(3) 0.5753(2) 0.3341(5) 0.0734(17) Uani 1 1 d . . . . .
H18 H 0.601413 0.548354 0.335979 0.088 Uiso 1 1 calc R U . . .
C17 C 0.5201(3) 0.5752(2) 0.3329(4) 0.0627(18) Uani 1 1 d . . . . .
H17 H 0.499034 0.548422 0.332897 0.075 Uiso 1 1 calc R U . . .
C16 C 0.4899(3) 0.6153(2) 0.3319(3) 0.0506(14) Uani 1 1 d . . . . .
C15 C 0.3930(3) 0.58750(19) 0.3270(3) 0.0536(15) Uani 1 1 d . . . . .
H15 H 0.409912 0.559847 0.336143 0.064 Uiso 1 1 calc R U . . .
C14 C 0.3326(3) 0.58873(18) 0.3143(3) 0.0498(15) Uani 1 1 d . . . . .
C13 C 0.3009(3) 0.5485(2) 0.3163(4) 0.0551(17) Uani 1 1 d . . . . .
H13 H 0.320038 0.523058 0.331735 0.066 Uiso 1 1 calc R U . . .
C23 C 0.4773(3) 0.7708(2) 0.3333(3) 0.0487(14) Uani 1 1 d . . . . .
C24 C 0.5061(3) 0.8097(2) 0.3526(4) 0.0565(17) Uani 1 1 d . . . . .
H24 H 0.545661 0.808150 0.366480 0.068 Uiso 1 1 calc R U . . .
C25 C 0.4784(3) 0.8491(2) 0.3517(4) 0.0641(19) Uani 1 1 d D . . . .
C26 C 0.5069(3) 0.8906(2) 0.3777(4) 0.0700(16) Uani 1 1 d D . . . .
C27 C 0.5695(5) 0.8849(5) 0.3965(9) 0.097(3) Uani 0.548(10) 1 d D . P A 1
H27A H 0.587273 0.913581 0.403843 0.145 Uiso 0.548(10) 1 calc R U P A 1
H27B H 0.590737 0.869806 0.362788 0.145 Uiso 0.548(10) 1 calc R U P A 1
H27C H 0.571474 0.867490 0.435154 0.145 Uiso 0.548(10) 1 calc R U P A 1
C28 C 0.4690(6) 0.9171(5) 0.4194(8) 0.097(3) Uani 0.548(10) 1 d D . P A 1
H28A H 0.456050 0.899191 0.455078 0.145 Uiso 0.548(10) 1 calc R U P A 1
H28B H 0.434680 0.927280 0.395810 0.145 Uiso 0.548(10) 1 calc R U P A 1
H28C H 0.491142 0.942305 0.435036 0.145 Uiso 0.548(10) 1 calc R U P A 1
C29 C 0.5135(7) 0.9220(4) 0.3166(6) 0.097(3) Uani 0.548(10) 1 d D . P A 1
H29A H 0.474671 0.927608 0.298573 0.145 Uiso 0.548(10) 1 calc R U P A 1
H29B H 0.538301 0.907527 0.285160 0.145 Uiso 0.548(10) 1 calc R U P A 1
H29C H 0.531594 0.949679 0.329171 0.145 Uiso 0.548(10) 1 calc R U P A 1
C27' C 0.5705(5) 0.8951(6) 0.3642(11) 0.097(3) Uani 0.452(10) 1 d D . P A 2
H27D H 0.576540 0.896629 0.318575 0.145 Uiso 0.452(10) 1 calc R U P A 2
H27E H 0.591497 0.869766 0.381190 0.145 Uiso 0.452(10) 1 calc R U P A 2
H27F H 0.585404 0.921837 0.383892 0.145 Uiso 0.452(10) 1 calc R U P A 2
C28' C 0.4719(7) 0.9322(4) 0.3742(11) 0.097(3) Uani 0.452(10) 1 d D . P A 2
H28D H 0.488266 0.953659 0.403526 0.145 Uiso 0.452(10) 1 calc R U P A 2
H28E H 0.430963 0.926137 0.385482 0.145 Uiso 0.452(10) 1 calc R U P A 2
H28F H 0.473529 0.943823 0.331247 0.145 Uiso 0.452(10) 1 calc R U P A 2
C29' C 0.5056(8) 0.8807(6) 0.4520(6) 0.097(3) Uani 0.452(10) 1 d D . P A 2
H29D H 0.537556 0.860542 0.462712 0.145 Uiso 0.452(10) 1 calc R U P A 2
H29E H 0.467923 0.867339 0.463233 0.145 Uiso 0.452(10) 1 calc R U P A 2
H29F H 0.510579 0.908021 0.475395 0.145 Uiso 0.452(10) 1 calc R U P A 2
C32 C 0.3280(3) 0.8183(2) 0.2822(5) 0.0700(16) Uani 1 1 d . . . . .
C31 C 0.3905(3) 0.81398(19) 0.3065(3) 0.0502(15) Uani 1 1 d . . . . .
C30 C 0.4216(3) 0.85057(19) 0.3283(4) 0.0556(16) Uani 1 1 d . . . . .
H30 H 0.402475 0.878138 0.327061 0.067 Uiso 1 1 calc R U . . .
C34 C 0.2861(3) 0.7981(2) 0.3299(4) 0.0623(18) Uani 1 1 d . . . . .
H34A H 0.296045 0.767236 0.335949 0.093 Uiso 1 1 calc R U . . .
H34B H 0.245774 0.800534 0.314342 0.093 Uiso 1 1 calc R U . . .
H34C H 0.289602 0.813601 0.370115 0.093 Uiso 1 1 calc R U . . .
C33 C 0.3092(4) 0.8666(2) 0.2727(4) 0.0654(19) Uani 1 1 d . . . . .
H33A H 0.312227 0.882307 0.312785 0.098 Uiso 1 1 calc R U . . .
H33B H 0.268494 0.867619 0.257768 0.098 Uiso 1 1 calc R U . . .
H33C H 0.334880 0.880433 0.241531 0.098 Uiso 1 1 calc R U . . .
C35 C 0.3222(4) 0.7963(2) 0.2172(4) 0.066(2) Uani 1 1 d . . . . .
H35A H 0.347460 0.811325 0.186845 0.098 Uiso 1 1 calc R U . . .
H35B H 0.281268 0.797970 0.203088 0.098 Uiso 1 1 calc R U . . .
H35C H 0.333996 0.765569 0.220353 0.098 Uiso 1 1 calc R U . . .
C37 C 0.4080(3) 0.6832(2) 0.4594(4) 0.0613(16) Uani 1 1 d . . . . .
C36 C 0.4185(3) 0.77278(18) 0.3111(3) 0.0453(14) Uani 1 1 d . . . . .
C38 C 0.3803(3) 0.7021(2) 0.5196(4) 0.0592(17) Uani 1 1 d . . . . .
C44 C 0.4185(5) 0.6443(3) 0.5919(4) 0.081(3) Uani 1 1 d . . . . .
H44 H 0.452541 0.626421 0.590423 0.097 Uiso 1 1 calc R U . . .
C40 C 0.4202(3) 0.6929(3) 0.5771(4) 0.071(2) Uani 1 1 d . . . . .
H40 H 0.461354 0.702348 0.568096 0.085 Uiso 1 1 calc R U . . .
C39 C 0.3743(3) 0.7513(2) 0.5086(5) 0.077(3) Uani 1 1 d . . . . .
H39A H 0.413302 0.764292 0.503507 0.115 Uiso 1 1 calc R U . . .
H39B H 0.354597 0.764703 0.544852 0.115 Uiso 1 1 calc R U . . .
H39C H 0.351021 0.756507 0.470549 0.115 Uiso 1 1 calc R U . . .
C41 C 0.3968(4) 0.7165(3) 0.6357(5) 0.083(3) Uani 1 1 d . . . . .
H41A H 0.397450 0.748523 0.629093 0.100 Uiso 1 1 calc R U . . .
H41B H 0.421367 0.709493 0.672736 0.100 Uiso 1 1 calc R U . . .
C42 C 0.3329(4) 0.7006(4) 0.6464(6) 0.097(3) Uani 1 1 d . . . . .
H42A H 0.328274 0.690807 0.690534 0.116 Uiso 1 1 calc R U . . .
H42B H 0.305359 0.725059 0.639032 0.116 Uiso 1 1 calc R U . . .
C43 C 0.3179(4) 0.6624(3) 0.6014(5) 0.089(3) Uani 1 1 d . . . . .
H43 H 0.278645 0.649418 0.611305 0.106 Uiso 1 1 calc R U . . .
C47 C 0.2986(3) 0.6450(2) 0.4906(4) 0.0618(19) Uani 1 1 d . . . . .
C46 C 0.3196(3) 0.6816(2) 0.5337(4) 0.065(2) Uani 1 1 d . . . . .
H46 H 0.289797 0.705585 0.531661 0.078 Uiso 1 1 calc R U . . .
C45 C 0.3663(5) 0.6288(3) 0.6068(5) 0.086(3) Uani 1 1 d . . . . .
H45 H 0.359772 0.599519 0.619753 0.103 Uiso 1 1 calc R U . . .
C48 C 0.2123(3) 0.6073(2) 0.4570(4) 0.0599(18) Uani 1 1 d . . . . .
H48 H 0.235774 0.598039 0.419472 0.072 Uiso 1 1 calc R U . . .
C50 C 0.1523(3) 0.6226(3) 0.4361(4) 0.068(2) Uani 1 1 d . . . . .
H50A H 0.129329 0.631304 0.472942 0.103 Uiso 1 1 calc R U . . .
H50B H 0.132202 0.598789 0.414018 0.103 Uiso 1 1 calc R U . . .
H50C H 0.156636 0.647622 0.407638 0.103 Uiso 1 1 calc R U . . .
C49 C 0.2105(4) 0.5709(3) 0.5041(5) 0.079(2) Uani 1 1 d . . . . .
H49A H 0.250658 0.562472 0.515280 0.118 Uiso 1 1 calc R U . . .
H49B H 0.189968 0.545784 0.485967 0.118 Uiso 1 1 calc R U . . .
H49C H 0.189752 0.580798 0.541926 0.118 Uiso 1 1 calc R U . . .
O7 O 0.65851(17) 0.45924(11) 0.5136(2) 0.0457(10) Uani 1 1 d D . . . .
O8 O 0.6066(5) 0.5189(3) 0.6089(6) 0.070(3) Uani 0.5 1 d D . P . .
N3 N 0.5422(2) 0.45893(15) 0.5081(3) 0.0475(12) Uani 1 1 d D . . . .
C52 C 0.4326(3) 0.4554(2) 0.5123(5) 0.070(2) Uani 1 1 d . . . . .
H52 H 0.432355 0.424982 0.521500 0.084 Uiso 1 1 calc R U . . .
C51 C 0.3802(3) 0.4780(2) 0.5066(5) 0.0734(17) Uani 1 1 d . . . . .
H51 H 0.344059 0.462988 0.511829 0.088 Uiso 1 1 calc R U . . .
C53 C 0.4854(3) 0.47734(18) 0.5047(4) 0.0523(16) Uani 1 1 d . . . . .
C54 C 0.5478(3) 0.41640(18) 0.5098(3) 0.0471(14) Uani 1 1 d . . . . .
H54 H 0.512823 0.399554 0.511123 0.057 Uiso 1 1 calc R U . . .
C55 C 0.6015(3) 0.39352(18) 0.5100(3) 0.0448(13) Uani 1 1 d . . . . .
C56 C 0.5994(3) 0.34774(17) 0.5083(3) 0.0427(12) Uani 1 1 d . . . . .
H56 H 0.562369 0.333562 0.507396 0.051 Uiso 1 1 calc R U . . .
C57 C 0.6497(3) 0.32278(18) 0.5080(3) 0.0439(13) Uani 1 1 d . . . . .
C68 C 0.6562(3) 0.41617(17) 0.5134(3) 0.0429(13) Uani 1 1 d . . . . .
C58 C 0.6494(3) 0.27247(18) 0.5048(3) 0.0484(14) Uani 1 1 d . . . . .
C60 C 0.6761(3) 0.2535(2) 0.5642(4) 0.0560(17) Uani 1 1 d . . . . .
H60A H 0.716410 0.264219 0.568804 0.084 Uiso 1 1 calc R U . . .
H60B H 0.676348 0.221574 0.561348 0.084 Uiso 1 1 calc R U . . .
H60C H 0.652818 0.262591 0.600688 0.084 Uiso 1 1 calc R U . . .
C59 C 0.6845(3) 0.2567(2) 0.4486(4) 0.0621(18) Uani 1 1 d . . . . .
H59A H 0.665566 0.266607 0.409737 0.093 Uiso 1 1 calc R U . . .
H59B H 0.686277 0.224724 0.449009 0.093 Uiso 1 1 calc R U . . .
H59C H 0.724350 0.268655 0.450853 0.093 Uiso 1 1 calc R U . . .
C63 C 0.7094(3) 0.39055(18) 0.5149(3) 0.0424(13) Uani 1 1 d . . . . .
C62 C 0.7032(3) 0.34530(19) 0.5119(3) 0.0483(14) Uani 1 1 d . . . . .
H62 H 0.738024 0.328284 0.512460 0.058 Uiso 1 1 calc R U . . .
C61 C 0.5861(3) 0.2548(2) 0.4977(4) 0.0600(18) Uani 1 1 d . . . . .
H61A H 0.561814 0.265722 0.532339 0.090 Uiso 1 1 calc R U . . .
H61B H 0.586799 0.222737 0.498822 0.090 Uiso 1 1 calc R U . . .
H61C H 0.569687 0.264570 0.457500 0.090 Uiso 1 1 calc R U . . .
C64 C 0.7692(3) 0.41276(19) 0.5198(4) 0.0519(16) Uani 1 1 d . . . . .
C67 C 0.7794(3) 0.4418(2) 0.4623(4) 0.0566(17) Uani 1 1 d . . . . .
H67A H 0.777490 0.424030 0.423973 0.085 Uiso 1 1 calc R U . . .
H67B H 0.818124 0.455585 0.465319 0.085 Uiso 1 1 calc R U . . .
H67C H 0.749065 0.464524 0.460628 0.085 Uiso 1 1 calc R U . . .
C65 C 0.8198(3) 0.3788(2) 0.5208(4) 0.0546(16) Uani 1 1 d . . . . .
H65A H 0.814426 0.358923 0.556458 0.082 Uiso 1 1 calc R U . . .
H65B H 0.857433 0.394072 0.525093 0.082 Uiso 1 1 calc R U . . .
H65C H 0.819542 0.362107 0.481466 0.082 Uiso 1 1 calc R U . . .
C66 C 0.7724(3) 0.4385(2) 0.5814(4) 0.0543(16) Uani 1 1 d . . . . .
H66A H 0.739455 0.459008 0.583594 0.081 Uiso 1 1 calc R U . . .
H66B H 0.809448 0.454727 0.583105 0.081 Uiso 1 1 calc R U . . .
H66C H 0.770392 0.418213 0.617075 0.081 Uiso 1 1 calc R U . . .
C69 C 0.5867(7) 0.5491(4) 0.6460(7) 0.0613(16) Uani 0.5 1 d D . P B .
H69A H 0.598176 0.542571 0.689453 0.092 Uiso 0.5 1 calc R U P . .
H69B H 0.603077 0.577442 0.633556 0.092 Uiso 0.5 1 calc R U P . .
H69C H 0.543809 0.550167 0.643038 0.092 Uiso 0.5 1 calc R U P . .
Al2 Al 0.6074(5) 0.5059(4) 0.506(5) 0.039(4) Uani 0.12(5) 1 d D . P B 1
Al2' Al 0.6069(2) 0.5048(4) 0.5266(18) 0.039(4) Uani 0.38(5) 1 d D . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.774(5) . ?
Al1 O3 1.779(6) . ?
Al1 O2 1.805(4) . ?
Al1 N1 1.975(5) . ?
Al1 N2 2.004(5) . ?
C1 O1 1.329(7) . ?
C1 C14 1.409(8) . ?
C1 C2 1.446(9) . ?
O2 C36 1.321(7) . ?
C2 C7 1.390(8) . ?
C2 C3 1.524(9) . ?
O3 C37 1.281(9) . ?
C3 C5 1.525(10) . ?
C3 C4 1.533(10) . ?
C3 C6 1.545(10) . ?
O4 C37 1.246(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O5 C47 1.204(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O6 C47 1.359(8) . ?
O6 C48 1.459(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N1 C15 1.313(8) . ?
N1 C16 1.430(8) . ?
N2 C22 1.292(8) . ?
N2 C21 1.423(8) . ?
C7 C8 1.419(9) . ?
C7 H7 0.9500 . ?
C8 C13 1.349(10) . ?
C8 C9 1.532(9) . ?
C9 C11 1.522(15) . ?
C9 C10 1.541(13) . ?
C9 C12 1.547(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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 . ?
C22 C23 1.416(9) . ?
C22 H22 0.9500 . ?
C21 C20 1.386(9) . ?
C21 C16 1.394(9) . ?
C20 C19 1.387(9) . ?
C20 H20 0.9500 . ?
C19 C18 1.365(11) . ?
C19 H19 0.9500 . ?
C18 C17 1.384(10) . ?
C18 H18 0.9500 . ?
C17 C16 1.406(9) . ?
C17 H17 0.9500 . ?
C15 C14 1.402(9) . ?
C15 H15 0.9500 . ?
C14 C13 1.428(8) . ?
C13 H13 0.9500 . ?
C23 C24 1.420(9) . ?
C23 C36 1.423(9) . ?
C24 C25 1.362(10) . ?
C24 H24 0.9500 . ?
C25 C30 1.387(10) . ?
C25 C26 1.530(7) . ?
C26 C28 1.479(9) . ?
C26 C27' 1.484(10) . ?
C26 C27 1.491(9) . ?
C26 C28' 1.503(10) . ?
C26 C29' 1.608(10) . ?
C26 C29 1.620(10) . ?
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 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C32 C31 1.520(10) . ?
C32 C34 1.522(11) . ?
C32 C35 1.543(12) . ?
C32 C33 1.554(10) . ?
C31 C30 1.404(8) . ?
C31 C36 1.416(8) . ?
C30 H30 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 C38 1.538(10) . ?
C38 C39 1.530(10) . ?
C38 C40 1.549(12) . ?
C38 C46 1.550(10) . ?
C44 C45 1.320(14) . ?
C44 C40 1.520(12) . ?
C44 H44 0.9500 . ?
C40 C41 1.534(12) . ?
C40 H40 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C42 1.552(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.548(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C45 1.511(14) . ?
C43 C46 1.554(14) . ?
C43 H43 1.0000 . ?
C47 C46 1.522(11) . ?
C46 H46 1.0000 . ?
C45 H45 0.9500 . ?
C48 C49 1.497(11) . ?
C48 C50 1.511(11) . ?
C48 H48 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O7 C68 1.319(6) . ?
O7 Al2 1.63(3) 4_566 ?
O7 Al2' 1.82(3) 4_566 ?
O7 Al2' 1.844(7) . ?
O7 Al2 1.849(13) . ?
O8 C69 1.296(15) . ?
O8 Al2' 1.80(4) . ?
O8 Al2 2.23(11) . ?
N3 C54 1.308(7) . ?
N3 C53 1.414(8) . ?
N3 Al2 1.858(17) 4_566 ?
N3 Al2' 1.99(2) 4_566 ?
N3 Al2 2.068(13) . ?
N3 Al2' 2.072(8) . ?
C52 C51 1.384(10) . ?
C52 C53 1.388(9) . ?
C52 H52 0.9500 . ?
C51 C51 1.377(13) 4_566 ?
C51 H51 0.9500 . ?
C53 C53 1.401(11) 4_566 ?
C54 C55 1.409(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.402(7) . ?
C55 C68 1.429(8) . ?
C56 C57 1.376(8) . ?
C56 H56 0.9500 . ?
C57 C62 1.403(8) . ?
C57 C58 1.541(8) . ?
C68 C63 1.444(8) . ?
C58 C60 1.515(10) . ?
C58 C59 1.516(10) . ?
C58 C61 1.547(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C63 C62 1.393(8) . ?
C63 C64 1.526(8) . ?
C62 H62 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C64 C66 1.529(10) . ?
C64 C67 1.530(10) . ?
C64 C65 1.552(8) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
Al2 Al2 0.43(13) 4_566 ?
Al2' Al2' 1.17(7) 4_566 ?

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 O3 103.6(2) . . ?
O1 Al1 O2 90.9(2) . . ?
O3 Al1 O2 101.0(2) . . ?
O1 Al1 N1 89.8(2) . . ?
O3 Al1 N1 104.8(2) . . ?
O2 Al1 N1 153.3(3) . . ?
O1 Al1 N2 153.2(3) . . ?
O3 Al1 N2 102.9(2) . . ?
O2 Al1 N2 88.2(2) . . ?
N1 Al1 N2 79.4(2) . . ?
O1 C1 C14 121.0(6) . . ?
O1 C1 C2 119.8(5) . . ?
C14 C1 C2 119.1(5) . . ?
C1 O1 Al1 132.3(4) . . ?
C36 O2 Al1 128.2(4) . . ?
C7 C2 C1 116.9(6) . . ?
C7 C2 C3 121.6(6) . . ?
C1 C2 C3 121.5(5) . . ?
C37 O3 Al1 130.3(5) . . ?
C2 C3 C5 111.6(6) . . ?
C2 C3 C4 110.0(5) . . ?
C5 C3 C4 109.1(5) . . ?
C2 C3 C6 112.0(5) . . ?
C5 C3 C6 107.6(6) . . ?
C4 C3 C6 106.4(6) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C47 O6 C48 116.0(5) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C15 N1 C16 119.4(5) . . ?
C15 N1 Al1 123.5(5) . . ?
C16 N1 Al1 116.9(4) . . ?
C22 N2 C21 121.4(5) . . ?
C22 N2 Al1 121.8(4) . . ?
C21 N2 Al1 116.0(4) . . ?
C2 C7 C8 124.4(6) . . ?
C2 C7 H7 117.8 . . ?
C8 C7 H7 117.8 . . ?
C13 C8 C7 117.4(6) . . ?
C13 C8 C9 124.2(7) . . ?
C7 C8 C9 118.4(7) . . ?
C11 C9 C8 110.2(7) . . ?
C11 C9 C10 109.3(9) . . ?
C8 C9 C10 109.1(7) . . ?
C11 C9 C12 109.3(8) . . ?
C8 C9 C12 110.5(7) . . ?
C10 C9 C12 108.4(7) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C22 C23 125.5(6) . . ?
N2 C22 H22 117.3 . . ?
C23 C22 H22 117.3 . . ?
C20 C21 C16 120.4(6) . . ?
C20 C21 N2 125.5(6) . . ?
C16 C21 N2 114.0(5) . . ?
C21 C20 C19 119.3(7) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C18 C19 C20 120.8(7) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C18 C17 120.9(7) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C17 C16 119.2(7) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C21 C16 C17 119.4(6) . . ?
C21 C16 N1 113.3(5) . . ?
C17 C16 N1 127.0(6) . . ?
N1 C15 C14 125.0(6) . . ?
N1 C15 H15 117.5 . . ?
C14 C15 H15 117.5 . . ?
C15 C14 C1 122.0(5) . . ?
C15 C14 C13 117.9(6) . . ?
C1 C14 C13 119.9(6) . . ?
C8 C13 C14 122.1(6) . . ?
C8 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C22 C23 C24 118.7(6) . . ?
C22 C23 C36 121.6(5) . . ?
C24 C23 C36 119.7(6) . . ?
C25 C24 C23 121.7(6) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C30 117.7(6) . . ?
C24 C25 C26 122.3(6) . . ?
C30 C25 C26 119.9(6) . . ?
C28 C26 C27 117.5(9) . . ?
C27' C26 C28' 115.5(9) . . ?
C28 C26 C25 115.1(7) . . ?
C27' C26 C25 114.9(9) . . ?
C27 C26 C25 113.9(8) . . ?
C28' C26 C25 117.3(8) . . ?
C27' C26 C29' 103.0(9) . . ?
C28' C26 C29' 101.5(9) . . ?
C25 C26 C29' 101.0(8) . . ?
C28 C26 C29 102.2(8) . . ?
C27 C26 C29 101.2(8) . . ?
C25 C26 C29 103.9(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C27' H27D 109.5 . . ?
C26 C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C26 C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C26 C28' H28D 109.5 . . ?
C26 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C26 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C26 C29' H29D 109.5 . . ?
C26 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C26 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C31 C32 C34 109.0(7) . . ?
C31 C32 C35 110.3(7) . . ?
C34 C32 C35 111.4(6) . . ?
C31 C32 C33 112.7(6) . . ?
C34 C32 C33 107.4(7) . . ?
C35 C32 C33 105.9(7) . . ?
C30 C31 C36 117.4(6) . . ?
C30 C31 C32 121.1(6) . . ?
C36 C31 C32 121.4(5) . . ?
C25 C30 C31 124.3(6) . . ?
C25 C30 H30 117.8 . . ?
C31 C30 H30 117.8 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C37 O3 124.5(7) . . ?
O4 C37 C38 120.8(7) . . ?
O3 C37 C38 114.5(6) . . ?
O2 C36 C31 121.0(5) . . ?
O2 C36 C23 120.0(5) . . ?
C31 C36 C23 119.0(5) . . ?
C39 C38 C37 106.3(7) . . ?
C39 C38 C40 110.6(7) . . ?
C37 C38 C40 110.3(6) . . ?
C39 C38 C46 110.3(6) . . ?
C37 C38 C46 112.0(6) . . ?
C40 C38 C46 107.3(7) . . ?
C45 C44 C40 115.1(8) . . ?
C45 C44 H44 122.5 . . ?
C40 C44 H44 122.5 . . ?
C44 C40 C41 106.5(7) . . ?
C44 C40 C38 109.0(7) . . ?
C41 C40 C38 110.5(7) . . ?
C44 C40 H40 110.2 . . ?
C41 C40 H40 110.2 . . ?
C38 C40 H40 110.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C41 C42 107.3(7) . . ?
C40 C41 H41A 110.3 . . ?
C42 C41 H41A 110.3 . . ?
C40 C41 H41B 110.3 . . ?
C42 C41 H41B 110.3 . . ?
H41A C41 H41B 108.5 . . ?
C43 C42 C41 110.8(7) . . ?
C43 C42 H42A 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C45 C43 C42 107.7(9) . . ?
C45 C43 C46 108.0(7) . . ?
C42 C43 C46 106.3(8) . . ?
C45 C43 H43 111.5 . . ?
C42 C43 H43 111.5 . . ?
C46 C43 H43 111.5 . . ?
O5 C47 O6 123.9(7) . . ?
O5 C47 C46 125.6(7) . . ?
O6 C47 C46 110.3(5) . . ?
C47 C46 C38 117.5(6) . . ?
C47 C46 C43 105.7(6) . . ?
C38 C46 C43 110.8(7) . . ?
C47 C46 H46 107.5 . . ?
C38 C46 H46 107.5 . . ?
C43 C46 H46 107.5 . . ?
C44 C45 C43 113.3(8) . . ?
C44 C45 H45 123.3 . . ?
C43 C45 H45 123.3 . . ?
O6 C48 C49 109.2(7) . . ?
O6 C48 C50 104.6(6) . . ?
C49 C48 C50 113.7(6) . . ?
O6 C48 H48 109.7 . . ?
C49 C48 H48 109.7 . . ?
C50 C48 H48 109.7 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C68 O7 Al2 128.7(12) . 4_566 ?
C68 O7 Al2' 125.2(5) . 4_566 ?
Al2 O7 Al2' 14(3) 4_566 4_566 ?
C68 O7 Al2' 136.9(6) . . ?
Al2' O7 Al2' 37(2) 4_566 . ?
C68 O7 Al2 138.2(7) . . ?
Al2 O7 Al2 12(5) 4_566 . ?
C69 O8 Al2' 139.7(11) . . ?
C69 O8 Al2 136.7(10) . . ?
C54 N3 C53 119.1(5) . . ?
C54 N3 Al2 120.2(6) . 4_566 ?
C53 N3 Al2 119.6(6) . 4_566 ?
C54 N3 Al2' 119.6(5) . 4_566 ?
C53 N3 Al2' 115.9(6) . 4_566 ?
Al2 N3 Al2' 13(3) 4_566 4_566 ?
C54 N3 Al2 128.5(6) . . ?
C53 N3 Al2 112.3(5) . . ?
Al2 N3 Al2 11(5) 4_566 . ?
C54 N3 Al2' 126.8(6) . . ?
C53 N3 Al2' 113.0(4) . . ?
Al2' N3 Al2' 33.4(19) 4_566 . ?
C51 C52 C53 119.7(6) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C51 C51 C52 120.5(4) 4_566 . ?
C51 C51 H51 119.8 4_566 . ?
C52 C51 H51 119.8 . . ?
C52 C53 C53 119.7(4) . 4_566 ?
C52 C53 N3 126.5(5) . . ?
C53 C53 N3 113.7(3) 4_566 . ?
N3 C54 C55 125.4(6) . . ?
N3 C54 H54 117.3 . . ?
C55 C54 H54 117.3 . . ?
C56 C55 C54 117.9(6) . . ?
C56 C55 C68 121.0(5) . . ?
C54 C55 C68 121.1(5) . . ?
C57 C56 C55 121.8(6) . . ?
C57 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C56 C57 C62 116.7(5) . . ?
C56 C57 C58 123.4(5) . . ?
C62 C57 C58 119.8(5) . . ?
O7 C68 C55 121.3(5) . . ?
O7 C68 C63 120.6(5) . . ?
C55 C68 C63 118.1(5) . . ?
C60 C58 C59 108.7(5) . . ?
C60 C58 C57 110.1(5) . . ?
C59 C58 C57 110.5(5) . . ?
C60 C58 C61 108.8(6) . . ?
C59 C58 C61 107.7(6) . . ?
C57 C58 C61 111.0(5) . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62 C63 C68 116.9(5) . . ?
C62 C63 C64 122.5(5) . . ?
C68 C63 C64 120.6(5) . . ?
C63 C62 C57 125.4(6) . . ?
C63 C62 H62 117.3 . . ?
C57 C62 H62 117.3 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C64 C66 109.3(6) . . ?
C63 C64 C67 109.8(6) . . ?
C66 C64 C67 112.2(5) . . ?
C63 C64 C65 111.5(5) . . ?
C66 C64 C65 107.3(6) . . ?
C67 C64 C65 106.7(6) . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O8 C69 H69A 109.5 . . ?
O8 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
O8 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Al2 Al2 O7 114(10) 4_566 4_566 ?
Al2 Al2 O7 53(10) 4_566 . ?
O7 Al2 O7 94.5(10) 4_566 . ?
Al2 Al2 N3 114(10) 4_566 4_566 ?
O7 Al2 N3 98.8(15) 4_566 4_566 ?
O7 Al2 N3 164.8(19) . 4_566 ?
Al2 Al2 N3 55(9) 4_566 . ?
O7 Al2 N3 167(7) 4_566 . ?
O7 Al2 N3 85.0(5) . . ?
N3 Al2 N3 80.3(6) 4_566 . ?
Al2 Al2 O8 133(10) 4_566 . ?
O7 Al2 O8 98(3) 4_566 . ?
O7 Al2 O8 93(4) . . ?
N3 Al2 O8 92(3) 4_566 . ?
N3 Al2 O8 95(3) . . ?
Al2' Al2' O8 179(3) 4_566 . ?
O8 Al2' O7 108.2(6) . 4_566 ?
Al2' Al2' O7 70.5(5) 4_566 . ?
O8 Al2' O7 109.2(16) . . ?
O7 Al2' O7 88.5(8) 4_566 . ?
O8 Al2' N3 102.9(7) . 4_566 ?
O7 Al2' N3 88.1(13) 4_566 4_566 ?
O7 Al2' N3 147.1(19) . 4_566 ?
Al2' Al2' N3 69.3(5) 4_566 . ?
O8 Al2' N3 110.2(15) . . ?
O7 Al2' N3 141(2) 4_566 . ?
O7 Al2' N3 85.0(3) . . ?
N3 Al2' N3 77.3(5) 4_566 . ?

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
C14 C1 O1 Al1 -13.9(10) . . . . ?
C2 C1 O1 Al1 169.5(5) . . . . ?
O3 Al1 O1 C1 -79.6(6) . . . . ?
O2 Al1 O1 C1 178.9(6) . . . . ?
N1 Al1 O1 C1 25.6(6) . . . . ?
N2 Al1 O1 C1 91.1(7) . . . . ?
O1 Al1 O2 C36 164.4(5) . . . . ?
O3 Al1 O2 C36 60.4(6) . . . . ?
N1 Al1 O2 C36 -104.3(7) . . . . ?
N2 Al1 O2 C36 -42.4(6) . . . . ?
O1 C1 C2 C7 -178.3(6) . . . . ?
C14 C1 C2 C7 5.0(10) . . . . ?
O1 C1 C2 C3 1.8(10) . . . . ?
C14 C1 C2 C3 -174.8(6) . . . . ?
O1 Al1 O3 C37 138.3(5) . . . . ?
O2 Al1 O3 C37 -128.1(6) . . . . ?
N1 Al1 O3 C37 44.9(6) . . . . ?
N2 Al1 O3 C37 -37.4(6) . . . . ?
C7 C2 C3 C5 118.1(7) . . . . ?
C1 C2 C3 C5 -62.1(8) . . . . ?
C7 C2 C3 C4 -120.7(7) . . . . ?
C1 C2 C3 C4 59.1(8) . . . . ?
C7 C2 C3 C6 -2.6(10) . . . . ?
C1 C2 C3 C6 177.2(6) . . . . ?
C1 C2 C7 C8 -1.9(11) . . . . ?
C3 C2 C7 C8 177.9(7) . . . . ?
C2 C7 C8 C13 -0.7(12) . . . . ?
C2 C7 C8 C9 179.6(7) . . . . ?
C13 C8 C9 C11 121.5(10) . . . . ?
C7 C8 C9 C11 -58.7(11) . . . . ?
C13 C8 C9 C10 -118.4(9) . . . . ?
C7 C8 C9 C10 61.3(10) . . . . ?
C13 C8 C9 C12 0.7(12) . . . . ?
C7 C8 C9 C12 -179.6(8) . . . . ?
C21 N2 C22 C23 179.0(6) . . . . ?
Al1 N2 C22 C23 -11.9(9) . . . . ?
C22 N2 C21 C20 -9.9(10) . . . . ?
Al1 N2 C21 C20 -179.6(6) . . . . ?
C22 N2 C21 C16 169.5(6) . . . . ?
Al1 N2 C21 C16 -0.2(7) . . . . ?
C16 C21 C20 C19 -0.2(11) . . . . ?
N2 C21 C20 C19 179.1(6) . . . . ?
C21 C20 C19 C18 0.8(12) . . . . ?
C20 C19 C18 C17 0.2(14) . . . . ?
C19 C18 C17 C16 -1.8(14) . . . . ?
C20 C21 C16 C17 -1.4(11) . . . . ?
N2 C21 C16 C17 179.2(6) . . . . ?
C20 C21 C16 N1 -176.2(6) . . . . ?
N2 C21 C16 N1 4.4(9) . . . . ?
C18 C17 C16 C21 2.3(12) . . . . ?
C18 C17 C16 N1 176.4(8) . . . . ?
C15 N1 C16 C21 178.1(7) . . . . ?
Al1 N1 C16 C21 -6.9(8) . . . . ?
C15 N1 C16 C17 3.8(11) . . . . ?
Al1 N1 C16 C17 178.8(6) . . . . ?
C16 N1 C15 C14 -171.0(7) . . . . ?
Al1 N1 C15 C14 14.4(10) . . . . ?
N1 C15 C14 C1 6.0(12) . . . . ?
N1 C15 C14 C13 -179.7(7) . . . . ?
O1 C1 C14 C15 -8.1(10) . . . . ?
C2 C1 C14 C15 168.5(7) . . . . ?
O1 C1 C14 C13 177.7(6) . . . . ?
C2 C1 C14 C13 -5.7(10) . . . . ?
C7 C8 C13 C14 0.1(11) . . . . ?
C9 C8 C13 C14 179.9(7) . . . . ?
C15 C14 C13 C8 -171.4(7) . . . . ?
C1 C14 C13 C8 3.1(11) . . . . ?
N2 C22 C23 C24 169.6(7) . . . . ?
N2 C22 C23 C36 -12.2(11) . . . . ?
C22 C23 C24 C25 179.7(7) . . . . ?
C36 C23 C24 C25 1.4(11) . . . . ?
C23 C24 C25 C30 -3.0(12) . . . . ?
C23 C24 C25 C26 174.4(7) . . . . ?
C24 C25 C26 C28 -132.8(11) . . . . ?
C30 C25 C26 C28 44.5(12) . . . . ?
C24 C25 C26 C27' 39.4(14) . . . . ?
C30 C25 C26 C27' -143.3(12) . . . . ?
C24 C25 C26 C27 7.1(13) . . . . ?
C30 C25 C26 C27 -175.6(10) . . . . ?
C24 C25 C26 C28' -179.8(11) . . . . ?
C30 C25 C26 C28' -2.5(14) . . . . ?
C24 C25 C26 C29' -70.6(11) . . . . ?
C30 C25 C26 C29' 106.7(10) . . . . ?
C24 C25 C26 C29 116.3(9) . . . . ?
C30 C25 C26 C29 -66.3(10) . . . . ?
C34 C32 C31 C30 -108.1(8) . . . . ?
C35 C32 C31 C30 129.2(7) . . . . ?
C33 C32 C31 C30 11.1(11) . . . . ?
C34 C32 C31 C36 68.6(9) . . . . ?
C35 C32 C31 C36 -54.0(9) . . . . ?
C33 C32 C31 C36 -172.2(7) . . . . ?
C24 C25 C30 C31 1.0(13) . . . . ?
C26 C25 C30 C31 -176.5(7) . . . . ?
C36 C31 C30 C25 2.6(12) . . . . ?
C32 C31 C30 C25 179.4(8) . . . . ?
Al1 O3 C37 O4 -2.0(10) . . . . ?
Al1 O3 C37 C38 173.1(4) . . . . ?
Al1 O2 C36 C31 -148.1(5) . . . . ?
Al1 O2 C36 C23 31.2(9) . . . . ?
C30 C31 C36 O2 175.3(7) . . . . ?
C32 C31 C36 O2 -1.5(10) . . . . ?
C30 C31 C36 C23 -4.0(10) . . . . ?
C32 C31 C36 C23 179.2(7) . . . . ?
C22 C23 C36 O2 4.6(10) . . . . ?
C24 C23 C36 O2 -177.2(6) . . . . ?
C22 C23 C36 C31 -176.1(6) . . . . ?
C24 C23 C36 C31 2.2(10) . . . . ?
O4 C37 C38 C39 120.7(7) . . . . ?
O3 C37 C38 C39 -54.6(8) . . . . ?
O4 C37 C38 C40 0.7(9) . . . . ?
O3 C37 C38 C40 -174.5(6) . . . . ?
O4 C37 C38 C46 -118.8(7) . . . . ?
O3 C37 C38 C46 66.0(8) . . . . ?
C45 C44 C40 C41 58.0(11) . . . . ?
C45 C44 C40 C38 -61.3(10) . . . . ?
C39 C38 C40 C44 172.4(7) . . . . ?
C37 C38 C40 C44 -70.3(8) . . . . ?
C46 C38 C40 C44 52.0(8) . . . . ?
C39 C38 C40 C41 55.6(9) . . . . ?
C37 C38 C40 C41 173.0(6) . . . . ?
C46 C38 C40 C41 -64.7(8) . . . . ?
C44 C40 C41 C42 -60.8(11) . . . . ?
C38 C40 C41 C42 57.4(10) . . . . ?
C40 C41 C42 C43 8.0(13) . . . . ?
C41 C42 C43 C45 50.4(12) . . . . ?
C41 C42 C43 C46 -65.2(11) . . . . ?
C48 O6 C47 O5 7.2(12) . . . . ?
C48 O6 C47 C46 -167.6(6) . . . . ?
O5 C47 C46 C38 36.6(12) . . . . ?
O6 C47 C46 C38 -148.6(7) . . . . ?
O5 C47 C46 C43 -87.5(10) . . . . ?
O6 C47 C46 C43 87.2(8) . . . . ?
C39 C38 C46 C47 122.2(8) . . . . ?
C37 C38 C46 C47 4.0(9) . . . . ?
C40 C38 C46 C47 -117.2(7) . . . . ?
C39 C38 C46 C43 -116.2(8) . . . . ?
C37 C38 C46 C43 125.5(7) . . . . ?
C40 C38 C46 C43 4.3(8) . . . . ?
C45 C43 C46 C47 70.4(9) . . . . ?
C42 C43 C46 C47 -174.3(7) . . . . ?
C45 C43 C46 C38 -57.9(9) . . . . ?
C42 C43 C46 C38 57.4(8) . . . . ?
C40 C44 C45 C43 4.3(12) . . . . ?
C42 C43 C45 C44 -59.6(11) . . . . ?
C46 C43 C45 C44 54.7(11) . . . . ?
C47 O6 C48 C49 77.9(9) . . . . ?
C47 O6 C48 C50 -160.0(7) . . . . ?
C53 C52 C51 C51 0.0(18) . . . 4_566 ?
C51 C52 C53 C53 4.2(16) . . . 4_566 ?
C51 C52 C53 N3 -179.0(9) . . . . ?
C54 N3 C53 C52 10.4(12) . . . . ?
Al2 N3 C53 C52 179(4) 4_566 . . . ?
Al2' N3 C53 C52 164.7(12) 4_566 . . . ?
Al2 N3 C53 C52 -172(3) . . . . ?
Al2' N3 C53 C52 -158.7(14) . . . . ?
C54 N3 C53 C53 -172.7(8) . . . 4_566 ?
Al2 N3 C53 C53 -4(4) 4_566 . . 4_566 ?
Al2' N3 C53 C53 -18.4(15) 4_566 . . 4_566 ?
Al2 N3 C53 C53 5(3) . . . 4_566 ?
Al2' N3 C53 C53 18.3(16) . . . 4_566 ?
C53 N3 C54 C55 176.6(7) . . . . ?
Al2 N3 C54 C55 8(4) 4_566 . . . ?
Al2' N3 C54 C55 23.2(15) 4_566 . . . ?
Al2 N3 C54 C55 0(4) . . . . ?
Al2' N3 C54 C55 -16.0(17) . . . . ?
N3 C54 C55 C56 -176.3(6) . . . . ?
N3 C54 C55 C68 5.2(11) . . . . ?
C54 C55 C56 C57 179.6(6) . . . . ?
C68 C55 C56 C57 -1.9(10) . . . . ?
C55 C56 C57 C62 2.3(9) . . . . ?
C55 C56 C57 C58 -178.7(6) . . . . ?
Al2 O7 C68 C55 -16(5) 4_566 . . . ?
Al2' O7 C68 C55 -31.9(15) 4_566 . . . ?
Al2' O7 C68 C55 16(2) . . . . ?
Al2 O7 C68 C55 -5(5) . . . . ?
Al2 O7 C68 C63 163(5) 4_566 . . . ?
Al2' O7 C68 C63 146.4(13) 4_566 . . . ?
Al2' O7 C68 C63 -166.0(18) . . . . ?
Al2 O7 C68 C63 173(5) . . . . ?
C56 C55 C68 O7 178.5(6) . . . . ?
C54 C55 C68 O7 -3.1(10) . . . . ?
C56 C55 C68 C63 0.2(9) . . . . ?
C54 C55 C68 C63 178.6(6) . . . . ?
C56 C57 C58 C60 -116.8(7) . . . . ?
C62 C57 C58 C60 62.1(8) . . . . ?
C56 C57 C58 C59 123.1(7) . . . . ?
C62 C57 C58 C59 -58.0(8) . . . . ?
C56 C57 C58 C61 3.7(9) . . . . ?
C62 C57 C58 C61 -177.4(6) . . . . ?
O7 C68 C63 C62 -177.4(6) . . . . ?
C55 C68 C63 C62 1.0(9) . . . . ?
O7 C68 C63 C64 2.9(10) . . . . ?
C55 C68 C63 C64 -178.7(6) . . . . ?
C68 C63 C62 C57 -0.5(10) . . . . ?
C64 C63 C62 C57 179.2(6) . . . . ?
C56 C57 C62 C63 -1.2(10) . . . . ?
C58 C57 C62 C63 179.9(6) . . . . ?
C62 C63 C64 C66 -118.3(7) . . . . ?
C68 C63 C64 C66 61.3(8) . . . . ?
C62 C63 C64 C67 118.2(7) . . . . ?
C68 C63 C64 C67 -62.2(8) . . . . ?
C62 C63 C64 C65 0.1(10) . . . . ?
C68 C63 C64 C65 179.8(6) . . . . ?
C68 O7 Al2 Al2 -43(25) . . . 4_566 ?
C68 O7 Al2 O7 -159.6(8) . . . 4_566 ?
Al2 O7 Al2 O7 -117(25) 4_566 . . 4_566 ?
C68 O7 Al2 N3 -8(28) . . . 4_566 ?
Al2 O7 Al2 N3 34(4) 4_566 . . 4_566 ?
C68 O7 Al2 N3 7(6) . . . . ?
Al2 O7 Al2 N3 50(18) 4_566 . . . ?
C68 O7 Al2 O8 102(4) . . . . ?
Al2 O7 Al2 O8 145(21) 4_566 . . . ?
C69 O8 Al2' O7 75.1(16) . . . 4_566 ?
C69 O8 Al2' O7 170.1(15) . . . . ?
C69 O8 Al2' N3 -17.2(19) . . . 4_566 ?
C69 O8 Al2' N3 -98.2(18) . . . . ?
C68 O7 Al2' Al2' -89(3) . . . 4_566 ?
C68 O7 Al2' O8 90.2(10) . . . . ?
Al2' O7 Al2' O8 179.4(19) 4_566 . . . ?
C68 O7 Al2' O7 -161.0(8) . . . 4_566 ?
Al2' O7 Al2' O7 -72(2) 4_566 . . 4_566 ?
C68 O7 Al2' N3 -77(4) . . . 4_566 ?
Al2' O7 Al2' N3 12.5(11) 4_566 . . 4_566 ?
C68 O7 Al2' N3 -19(2) . . . . ?
Al2' O7 Al2' N3 69.8(5) 4_566 . . . ?

_refine_diff_density_max         0.628
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.063



