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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_2016_09_09_jdm_nacalhtempo_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1548229'
_audit_update_record             
;
2017-05-05 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
_audit_creation_date             2016-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H60 Al N3 O'
_chemical_formula_sum            'C38 H60 Al N3 O'
_chemical_formula_weight         601.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.0846(18)
_cell_length_b                   20.082(4)
_cell_length_c                   19.763(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.894(3)
_cell_angle_gamma                90
_cell_volume                     3597.0(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4003
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7172
_exptl_absorpt_correction_T_min  0.5828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(sadabs, Bruker, 2015)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1272
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37851
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.998
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.447
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5234
_reflns_number_total             7065
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0128(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7065
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0777
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+7.1421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.1996
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
2.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.62788(10) 0.25463(4) 0.36439(4) 0.0142(2) Uani 1 1 d . . . . .
H1 H 0.516(3) 0.2564(15) 0.3047(16) 0.014(8) Uiso 1 1 d . . . . .
O1 O 0.8140(2) 0.25754(11) 0.34786(11) 0.0191(5) Uani 1 1 d . . . . .
N1 N 0.5781(3) 0.18623(12) 0.42531(13) 0.0149(5) Uani 1 1 d . . . . .
N2 N 0.5920(3) 0.32610(12) 0.42603(13) 0.0153(5) Uani 1 1 d . . . . .
N3 N 0.8598(3) 0.24277(13) 0.27981(13) 0.0191(6) Uani 1 1 d . . . . .
C1 C 0.4728(3) 0.19606(15) 0.46919(15) 0.0161(6) Uani 1 1 d . . . . .
C2 C 0.4033(4) 0.13724(16) 0.50100(17) 0.0228(7) Uani 1 1 d . . . . .
H2A H 0.366642 0.107015 0.466175 0.034 Uiso 1 1 calc GR . . . .
H2B H 0.323171 0.151991 0.526513 0.034 Uiso 1 1 calc GR . . . .
H2C H 0.475480 0.115002 0.530687 0.034 Uiso 1 1 calc GR . . . .
C3 C 0.4292(3) 0.25883(15) 0.48829(15) 0.0173(6) Uani 1 1 d . . . . .
H3 H 0.347432 0.260774 0.514100 0.021 Uiso 1 1 calc R . . . .
C4 C 0.4939(3) 0.31982(16) 0.47325(15) 0.0171(7) Uani 1 1 d . . . . .
C5 C 0.4506(4) 0.37918(16) 0.51384(17) 0.0211(7) Uani 1 1 d . . . . .
H5A H 0.529777 0.410929 0.516500 0.032 Uiso 1 1 calc GR . . . .
H5B H 0.430475 0.365145 0.558721 0.032 Uiso 1 1 calc GR . . . .
H5C H 0.363886 0.399343 0.492204 0.032 Uiso 1 1 calc GR . . . .
C6 C 0.6387(3) 0.11954(15) 0.42214(16) 0.0171(6) Uani 1 1 d . . . . .
C7 C 0.5864(3) 0.07596(16) 0.37012(17) 0.0194(7) Uani 1 1 d . . . . .
C8 C 0.6538(4) 0.01372(16) 0.36666(18) 0.0254(8) Uani 1 1 d . . . . .
H8 H 0.623360 -0.015346 0.331830 0.030 Uiso 1 1 calc R . . . .
C9 C 0.7641(4) -0.00553(17) 0.41361(19) 0.0274(8) Uani 1 1 d . . . . .
H9 H 0.807601 -0.047214 0.410315 0.033 Uiso 1 1 calc R . . . .
C10 C 0.8104(4) 0.03706(17) 0.46573(18) 0.0259(8) Uani 1 1 d . . . . .
H10 H 0.883142 0.023130 0.497995 0.031 Uiso 1 1 calc R . . . .
C11 C 0.7499(3) 0.10053(16) 0.47079(16) 0.0197(7) Uani 1 1 d . . . . .
C12 C 0.4596(4) 0.09421(16) 0.31946(17) 0.0223(7) Uani 1 1 d . . . . .
H12 H 0.420913 0.137552 0.332552 0.027 Uiso 1 1 calc R . . . .
C13 C 0.5090(4) 0.1002(2) 0.24760(19) 0.0362(9) Uani 1 1 d . . . . .
H13A H 0.580457 0.135276 0.245897 0.054 Uiso 1 1 calc GR . . . .
H13B H 0.425357 0.110129 0.216980 0.054 Uiso 1 1 calc GR . . . .
H13C H 0.552451 0.058922 0.234640 0.054 Uiso 1 1 calc GR . . . .
C14 C 0.3347(4) 0.04314(18) 0.3209(2) 0.0322(9) Uani 1 1 d . . . . .
H14A H 0.371404 -0.000169 0.310278 0.048 Uiso 1 1 calc GR . . . .
H14B H 0.256443 0.055229 0.288146 0.048 Uiso 1 1 calc GR . . . .
H14C H 0.297856 0.042335 0.365334 0.048 Uiso 1 1 calc GR . . . .
C15 C 0.8092(4) 0.14712(18) 0.52696(17) 0.0247(7) Uani 1 1 d . . . . .
H15 H 0.746711 0.186959 0.525703 0.030 Uiso 1 1 calc R . . . .
C16 C 0.9668(4) 0.1690(2) 0.5150(2) 0.0340(9) Uani 1 1 d . . . . .
H16A H 1.028938 0.130474 0.512997 0.051 Uiso 1 1 calc GR . . . .
H16B H 1.003441 0.197297 0.551510 0.051 Uiso 1 1 calc GR . . . .
H16C H 0.966951 0.192965 0.472956 0.051 Uiso 1 1 calc GR . . . .
C17 C 0.8049(5) 0.1159(2) 0.59733(19) 0.0395(10) Uani 1 1 d . . . . .
H17A H 0.705621 0.102776 0.604725 0.059 Uiso 1 1 calc GR . . . .
H17B H 0.838337 0.147780 0.631150 0.059 Uiso 1 1 calc GR . . . .
H17C H 0.867962 0.077508 0.600310 0.059 Uiso 1 1 calc GR . . . .
C18 C 0.6549(3) 0.39085(14) 0.41470(15) 0.0157(6) Uani 1 1 d . . . . .
C19 C 0.8010(3) 0.40359(16) 0.44026(16) 0.0189(7) Uani 1 1 d . . . . .
C20 C 0.8617(4) 0.46488(16) 0.42565(16) 0.0215(7) Uani 1 1 d . . . . .
H20 H 0.957064 0.474785 0.442755 0.026 Uiso 1 1 calc R . . . .
C21 C 0.7836(4) 0.51176(16) 0.38614(16) 0.0218(7) Uani 1 1 d . . . . .
H21 H 0.827291 0.552134 0.376139 0.026 Uiso 1 1 calc R . . . .
C22 C 0.6405(4) 0.49825(16) 0.36168(16) 0.0215(7) Uani 1 1 d . . . . .
H22 H 0.588661 0.529945 0.335342 0.026 Uiso 1 1 calc R . . . .
C23 C 0.5725(3) 0.43803(15) 0.37570(16) 0.0177(7) Uani 1 1 d . . . . .
C24 C 0.8855(3) 0.35273(16) 0.48441(17) 0.0210(7) Uani 1 1 d . . . . .
H24 H 0.856726 0.308424 0.467437 0.025 Uiso 1 1 calc R . . . .
C25 C 1.0530(4) 0.35833(18) 0.48263(19) 0.0284(8) Uani 1 1 d . . . . .
H25A H 1.079011 0.359077 0.436367 0.043 Uiso 1 1 calc GR . . . .
H25B H 1.098934 0.320789 0.505511 0.043 Uiso 1 1 calc GR . . . .
H25C H 1.086109 0.398638 0.504896 0.043 Uiso 1 1 calc GR . . . .
C26 C 0.8454(4) 0.3569(2) 0.55837(18) 0.0298(8) Uani 1 1 d . . . . .
H26A H 0.873414 0.399753 0.576611 0.045 Uiso 1 1 calc GR . . . .
H26B H 0.896644 0.322708 0.584398 0.045 Uiso 1 1 calc GR . . . .
H26C H 0.740912 0.350996 0.560431 0.045 Uiso 1 1 calc GR . . . .
C27 C 0.4138(3) 0.42647(16) 0.34786(17) 0.0200(7) Uani 1 1 d . . . . .
H27 H 0.379268 0.384779 0.367114 0.024 Uiso 1 1 calc R . . . .
C28 C 0.4037(4) 0.41943(18) 0.27080(17) 0.0264(8) Uani 1 1 d . . . . .
H28A H 0.447416 0.457701 0.251046 0.040 Uiso 1 1 calc GR . . . .
H28B H 0.302067 0.416113 0.254448 0.040 Uiso 1 1 calc GR . . . .
H28C H 0.455443 0.380037 0.258438 0.040 Uiso 1 1 calc GR . . . .
C29 C 0.3121(4) 0.48247(17) 0.36857(19) 0.0279(8) Uani 1 1 d . . . . .
H29A H 0.321937 0.487949 0.416923 0.042 Uiso 1 1 calc GR . . . .
H29B H 0.211687 0.471431 0.354709 0.042 Uiso 1 1 calc GR . . . .
H29C H 0.338653 0.523203 0.347086 0.042 Uiso 1 1 calc GR . . . .
C30 C 0.9870(4) 0.19534(16) 0.28829(17) 0.0228(7) Uani 1 1 d . . . . .
C31 C 1.0412(4) 0.18308(18) 0.21764(19) 0.0314(9) Uani 1 1 d . . . . .
H31A H 1.127574 0.154588 0.221961 0.038 Uiso 1 1 calc R . . . .
H31B H 0.965066 0.159583 0.190391 0.038 Uiso 1 1 calc R . . . .
C32 C 1.0802(4) 0.24635(19) 0.18095(19) 0.0341(9) Uani 1 1 d . . . . .
H32A H 1.162312 0.268504 0.205485 0.041 Uiso 1 1 calc R . . . .
H32B H 1.108824 0.235742 0.135802 0.041 Uiso 1 1 calc R . . . .
C33 C 0.9466(4) 0.29146(19) 0.17644(18) 0.0305(8) Uani 1 1 d . . . . .
H33A H 0.868414 0.270269 0.148293 0.037 Uiso 1 1 calc R . . . .
H33B H 0.971881 0.332709 0.154489 0.037 Uiso 1 1 calc R . . . .
C34 C 0.8887(4) 0.30769(16) 0.24599(17) 0.0217(7) Uani 1 1 d . . . . .
C35 C 0.9243(4) 0.12969(17) 0.31241(19) 0.0282(8) Uani 1 1 d . . . . .
H35A H 0.893564 0.134990 0.357621 0.042 Uiso 1 1 calc GR . . . .
H35B H 0.998747 0.095774 0.312145 0.042 Uiso 1 1 calc GR . . . .
H35C H 0.841153 0.116974 0.282639 0.042 Uiso 1 1 calc GR . . . .
C36 C 1.1144(4) 0.21684(19) 0.33855(19) 0.0289(8) Uani 1 1 d . . . . .
H36A H 1.181640 0.244428 0.315667 0.043 Uiso 1 1 calc GR . . . .
H36B H 1.165493 0.178099 0.356332 0.043 Uiso 1 1 calc GR . . . .
H36C H 1.075891 0.241423 0.375063 0.043 Uiso 1 1 calc GR . . . .
C37 C 0.9934(4) 0.35560(17) 0.28582(19) 0.0281(8) Uani 1 1 d . . . . .
H37A H 0.963274 0.360137 0.331222 0.042 Uiso 1 1 calc GR . . . .
H37B H 0.990438 0.398349 0.264029 0.042 Uiso 1 1 calc GR . . . .
H37C H 1.092108 0.338332 0.287179 0.042 Uiso 1 1 calc GR . . . .
C38 C 0.7410(4) 0.34260(17) 0.23325(18) 0.0265(8) Uani 1 1 d . . . . .
H38A H 0.670170 0.311977 0.212667 0.040 Uiso 1 1 calc GR . . . .
H38B H 0.751884 0.379807 0.203498 0.040 Uiso 1 1 calc GR . . . .
H38C H 0.707483 0.358066 0.275527 0.040 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 H1 1.51(3) . ?
Al1 O1 1.745(2) . ?
Al1 N1 1.901(3) . ?
Al1 N2 1.925(3) . ?
O1 N3 1.465(3) . ?
N1 C1 1.349(4) . ?
N1 C6 1.451(4) . ?
N2 C4 1.339(4) . ?
N2 C18 1.444(4) . ?
N3 C30 1.498(4) . ?
N3 C34 1.497(4) . ?
C1 C2 1.498(4) . ?
C1 C3 1.382(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.399(4) . ?
C4 C5 1.504(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.408(4) . ?
C6 C11 1.399(4) . ?
C7 C8 1.395(4) . ?
C7 C12 1.519(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(5) . ?
C11 C15 1.522(5) . ?
C12 H12 0.9800 . ?
C12 C13 1.523(5) . ?
C12 C14 1.532(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.532(5) . ?
C15 C17 1.528(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.411(4) . ?
C18 C23 1.405(4) . ?
C19 C20 1.387(4) . ?
C19 C24 1.518(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(4) . ?
C23 C27 1.526(4) . ?
C24 H24 0.9800 . ?
C24 C25 1.528(4) . ?
C24 C26 1.532(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.526(5) . ?
C27 C29 1.529(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.532(5) . ?
C30 C35 1.525(5) . ?
C30 C36 1.535(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.516(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.512(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.539(5) . ?
C34 C37 1.532(5) . ?
C34 C38 1.520(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

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 H1 117.7(12) . . ?
O1 Al1 N1 114.70(11) . . ?
O1 Al1 N2 107.54(11) . . ?
N1 Al1 H1 109.7(12) . . ?
N1 Al1 N2 94.60(11) . . ?
N2 Al1 H1 110.1(12) . . ?
N3 O1 Al1 120.31(17) . . ?
C1 N1 Al1 120.7(2) . . ?
C1 N1 C6 116.8(2) . . ?
C6 N1 Al1 122.18(19) . . ?
C4 N2 Al1 121.3(2) . . ?
C4 N2 C18 118.8(3) . . ?
C18 N2 Al1 119.19(19) . . ?
O1 N3 C30 106.9(2) . . ?
O1 N3 C34 107.6(2) . . ?
C34 N3 C30 116.5(2) . . ?
N1 C1 C2 119.5(3) . . ?
N1 C1 C3 122.6(3) . . ?
C3 C1 C2 117.9(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3 116.3 . . ?
C1 C3 C4 127.5(3) . . ?
C4 C3 H3 116.3 . . ?
N2 C4 C3 122.6(3) . . ?
N2 C4 C5 120.5(3) . . ?
C3 C4 C5 116.8(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.7(3) . . ?
C11 C6 N1 118.7(3) . . ?
C11 C6 C7 121.6(3) . . ?
C6 C7 C12 122.3(3) . . ?
C8 C7 C6 117.7(3) . . ?
C8 C7 C12 120.0(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C15 122.5(3) . . ?
C10 C11 C6 118.0(3) . . ?
C10 C11 C15 119.5(3) . . ?
C7 C12 H12 108.1 . . ?
C7 C12 C13 112.1(3) . . ?
C7 C12 C14 110.8(3) . . ?
C13 C12 H12 108.1 . . ?
C13 C12 C14 109.7(3) . . ?
C14 C12 H12 108.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.9 . . ?
C11 C15 C16 110.6(3) . . ?
C11 C15 C17 112.4(3) . . ?
C16 C15 H15 107.9 . . ?
C17 C15 H15 107.9 . . ?
C17 C15 C16 109.9(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 118.7(3) . . ?
C23 C18 N2 119.4(3) . . ?
C23 C18 C19 121.8(3) . . ?
C18 C19 C24 120.7(3) . . ?
C20 C19 C18 117.6(3) . . ?
C20 C19 C24 121.6(3) . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.3(3) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C27 123.4(3) . . ?
C22 C23 C18 117.8(3) . . ?
C22 C23 C27 118.8(3) . . ?
C19 C24 H24 107.5 . . ?
C19 C24 C25 113.7(3) . . ?
C19 C24 C26 111.6(3) . . ?
C25 C24 H24 107.5 . . ?
C25 C24 C26 108.6(3) . . ?
C26 C24 H24 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 108.0 . . ?
C23 C27 C28 111.4(3) . . ?
C23 C27 C29 111.4(3) . . ?
C28 C27 H27 108.0 . . ?
C28 C27 C29 109.8(3) . . ?
C29 C27 H27 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C31 107.1(3) . . ?
N3 C30 C35 106.4(3) . . ?
N3 C30 C36 115.8(3) . . ?
C31 C30 C36 111.1(3) . . ?
C35 C30 C31 107.2(3) . . ?
C35 C30 C36 108.8(3) . . ?
C30 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 C30 113.6(3) . . ?
C32 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C31 C32 H32A 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
C33 C32 C31 108.5(3) . . ?
C33 C32 H32A 110.0 . . ?
C33 C32 H32B 110.0 . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C32 C33 C34 113.3(3) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
N3 C34 C33 107.2(3) . . ?
N3 C34 C37 116.1(3) . . ?
N3 C34 C38 107.2(3) . . ?
C37 C34 C33 110.8(3) . . ?
C38 C34 C33 107.5(3) . . ?
C38 C34 C37 107.8(3) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O1 N3 C30 -132.8(2) . . . . ?
Al1 O1 N3 C34 101.3(2) . . . . ?
Al1 N1 C1 C2 161.4(2) . . . . ?
Al1 N1 C1 C3 -21.0(4) . . . . ?
Al1 N1 C6 C7 -74.7(3) . . . . ?
Al1 N1 C6 C11 104.4(3) . . . . ?
Al1 N2 C4 C3 10.5(4) . . . . ?
Al1 N2 C4 C5 -170.7(2) . . . . ?
Al1 N2 C18 C19 -84.9(3) . . . . ?
Al1 N2 C18 C23 91.7(3) . . . . ?
O1 N3 C30 C31 -176.6(2) . . . . ?
O1 N3 C30 C35 68.9(3) . . . . ?
O1 N3 C30 C36 -52.1(3) . . . . ?
O1 N3 C34 C33 176.3(2) . . . . ?
O1 N3 C34 C37 52.0(3) . . . . ?
O1 N3 C34 C38 -68.5(3) . . . . ?
N1 Al1 O1 N3 114.0(2) . . . . ?
N1 C1 C3 C4 -8.0(5) . . . . ?
N1 C6 C7 C8 176.3(3) . . . . ?
N1 C6 C7 C12 -4.7(4) . . . . ?
N1 C6 C11 C10 -177.9(3) . . . . ?
N1 C6 C11 C15 0.2(4) . . . . ?
N2 Al1 O1 N3 -142.25(19) . . . . ?
N2 C18 C19 C20 176.6(3) . . . . ?
N2 C18 C19 C24 -5.7(4) . . . . ?
N2 C18 C23 C22 -175.4(3) . . . . ?
N2 C18 C23 C27 4.2(5) . . . . ?
N3 C30 C31 C32 55.1(4) . . . . ?
C1 N1 C6 C7 98.8(3) . . . . ?
C1 N1 C6 C11 -82.1(3) . . . . ?
C1 C3 C4 N2 13.7(5) . . . . ?
C1 C3 C4 C5 -165.1(3) . . . . ?
C2 C1 C3 C4 169.7(3) . . . . ?
C4 N2 C18 C19 104.4(3) . . . . ?
C4 N2 C18 C23 -79.0(4) . . . . ?
C6 N1 C1 C2 -12.2(4) . . . . ?
C6 N1 C1 C3 165.4(3) . . . . ?
C6 C7 C8 C9 2.1(5) . . . . ?
C6 C7 C12 C13 114.5(3) . . . . ?
C6 C7 C12 C14 -122.6(3) . . . . ?
C6 C11 C15 C16 -109.7(3) . . . . ?
C6 C11 C15 C17 127.1(3) . . . . ?
C7 C6 C11 C10 1.2(5) . . . . ?
C7 C6 C11 C15 179.3(3) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C8 C7 C12 C13 -66.5(4) . . . . ?
C8 C7 C12 C14 56.4(4) . . . . ?
C8 C9 C10 C11 -1.8(5) . . . . ?
C9 C10 C11 C6 1.1(5) . . . . ?
C9 C10 C11 C15 -177.0(3) . . . . ?
C10 C11 C15 C16 68.4(4) . . . . ?
C10 C11 C15 C17 -54.8(4) . . . . ?
C11 C6 C7 C8 -2.8(5) . . . . ?
C11 C6 C7 C12 176.3(3) . . . . ?
C12 C7 C8 C9 -176.9(3) . . . . ?
C18 N2 C4 C3 -179.0(3) . . . . ?
C18 N2 C4 C5 -0.2(4) . . . . ?
C18 C19 C20 C21 -1.4(5) . . . . ?
C18 C19 C24 C25 155.0(3) . . . . ?
C18 C19 C24 C26 -81.7(4) . . . . ?
C18 C23 C27 C28 -110.9(3) . . . . ?
C18 C23 C27 C29 126.0(3) . . . . ?
C19 C18 C23 C22 1.1(5) . . . . ?
C19 C18 C23 C27 -179.3(3) . . . . ?
C19 C20 C21 C22 1.5(5) . . . . ?
C20 C19 C24 C25 -27.5(4) . . . . ?
C20 C19 C24 C26 95.8(4) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C21 C22 C23 C18 -1.0(5) . . . . ?
C21 C22 C23 C27 179.3(3) . . . . ?
C22 C23 C27 C28 68.7(4) . . . . ?
C22 C23 C27 C29 -54.3(4) . . . . ?
C23 C18 C19 C20 0.1(5) . . . . ?
C23 C18 C19 C24 177.7(3) . . . . ?
C24 C19 C20 C21 -179.0(3) . . . . ?
C30 N3 C34 C33 56.3(4) . . . . ?
C30 N3 C34 C37 -68.0(4) . . . . ?
C30 N3 C34 C38 171.5(3) . . . . ?
C30 C31 C32 C33 -56.7(4) . . . . ?
C31 C32 C33 C34 56.6(4) . . . . ?
C32 C33 C34 N3 -55.2(4) . . . . ?
C32 C33 C34 C37 72.3(4) . . . . ?
C32 C33 C34 C38 -170.2(3) . . . . ?
C34 N3 C30 C31 -56.2(4) . . . . ?
C34 N3 C30 C35 -170.7(3) . . . . ?
C34 N3 C30 C36 68.3(4) . . . . ?
C35 C30 C31 C32 169.0(3) . . . . ?
C36 C30 C31 C32 -72.2(4) . . . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ng04_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1548230'
_audit_update_record             
;
2017-05-05 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
_audit_creation_date             2016-09-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H60 Al N3 O2'
_chemical_formula_sum            'C38 H60 Al N3 O2'
_chemical_formula_weight         617.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.292(3)
_cell_length_b                   11.936(3)
_cell_length_c                   17.610(5)
_cell_angle_alpha                98.473(4)
_cell_angle_beta                 104.305(4)
_cell_angle_gamma                100.237(4)
_cell_volume                     1824.6(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2103
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      22.71
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0641 before and 0.0327 after correction.
The Ratio of minimum to maximum transmission is 0.8751.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.889
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11683
_diffrn_reflns_point_group_measured_fraction_full 0.889
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.069
_diffrn_reflns_theta_min         1.937
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4635
_reflns_number_total             7616
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         7616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0764P)²+0.5395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1779
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
2.d Tetrahedral OH refined with riding coordinates:
 O2(H2)
2.e Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.45308(8) 0.70662(6) 0.22364(4) 0.03229(19) Uani 1 1 d . . . . .
O1 O 0.63566(19) 0.70050(14) 0.21776(10) 0.0419(4) Uani 1 1 d . . . . .
O2 O 0.3054(3) 0.64686(18) 0.14096(13) 0.0734(7) Uani 1 1 d . . . . .
H2 H 0.338847 0.633462 0.101169 0.110 Uiso 1 1 calc R . . . .
N1 N 0.4118(2) 0.64521(15) 0.31332(12) 0.0344(5) Uani 1 1 d . . . . .
N2 N 0.4342(2) 0.86080(15) 0.26258(11) 0.0325(4) Uani 1 1 d . . . . .
N3 N 0.6618(2) 0.65211(17) 0.14194(12) 0.0397(5) Uani 1 1 d . . . . .
C1 C 0.3245(3) 0.6888(2) 0.35375(15) 0.0391(6) Uani 1 1 d . . . . .
C2 C 0.2672(4) 0.6260(3) 0.41264(18) 0.0584(8) Uani 1 1 d . . . . .
H2A H 0.170349 0.570912 0.384752 0.088 Uiso 1 1 calc GR . . . .
H2B H 0.251934 0.682604 0.454579 0.088 Uiso 1 1 calc GR . . . .
H2C H 0.342201 0.583923 0.436808 0.088 Uiso 1 1 calc GR . . . .
C3 C 0.2833(3) 0.7945(2) 0.34670(16) 0.0427(6) Uani 1 1 d . . . . .
H3 H 0.206778 0.811373 0.370864 0.051 Uiso 1 1 calc R . . . .
C4 C 0.3422(3) 0.87838(19) 0.30803(14) 0.0357(5) Uani 1 1 d . . . . .
C5 C 0.2990(3) 0.9946(2) 0.32270(18) 0.0501(7) Uani 1 1 d . . . . .
H5A H 0.388726 1.057396 0.331438 0.075 Uiso 1 1 calc GR . . . .
H5B H 0.261267 1.001543 0.370066 0.075 Uiso 1 1 calc GR . . . .
H5C H 0.219203 1.000085 0.276095 0.075 Uiso 1 1 calc GR . . . .
C6 C 0.4629(3) 0.5415(2) 0.33186(15) 0.0386(6) Uani 1 1 d . . . . .
C7 C 0.6121(3) 0.5544(2) 0.38021(16) 0.0469(7) Uani 1 1 d . . . . .
C8 C 0.6631(4) 0.4535(3) 0.39108(19) 0.0630(9) Uani 1 1 d . . . . .
H8 H 0.763604 0.459480 0.423335 0.076 Uiso 1 1 calc R . . . .
C9 C 0.5714(4) 0.3456(3) 0.3563(2) 0.0698(10) Uani 1 1 d . . . . .
H9 H 0.609664 0.278150 0.363764 0.084 Uiso 1 1 calc R . . . .
C10 C 0.4257(4) 0.3344(2) 0.31097(19) 0.0615(9) Uani 1 1 d . . . . .
H10 H 0.363468 0.258938 0.287708 0.074 Uiso 1 1 calc R . . . .
C11 C 0.3658(3) 0.4318(2) 0.29805(16) 0.0470(7) Uani 1 1 d . . . . .
C12 C 0.7140(3) 0.6733(3) 0.42042(18) 0.0582(8) Uani 1 1 d . . . . .
H12 H 0.695966 0.725909 0.381452 0.070 Uiso 1 1 calc R . . . .
C13 C 0.8834(4) 0.6750(4) 0.4431(3) 0.1109(16) Uani 1 1 d . . . . .
H13A H 0.910597 0.643844 0.491870 0.166 Uiso 1 1 calc GR . . . .
H13B H 0.941896 0.755107 0.452545 0.166 Uiso 1 1 calc GR . . . .
H13C H 0.906870 0.627233 0.399502 0.166 Uiso 1 1 calc GR . . . .
C14 C 0.6744(5) 0.7245(4) 0.4934(3) 0.0998(14) Uani 1 1 d . . . . .
H14A H 0.569413 0.734589 0.478225 0.150 Uiso 1 1 calc GR . . . .
H14B H 0.743950 0.800176 0.518225 0.150 Uiso 1 1 calc GR . . . .
H14C H 0.684060 0.672332 0.531531 0.150 Uiso 1 1 calc GR . . . .
C15 C 0.2013(3) 0.4128(2) 0.24858(19) 0.0553(8) Uani 1 1 d . . . . .
H15 H 0.173824 0.490292 0.251628 0.066 Uiso 1 1 calc R . . . .
C16 C 0.1776(4) 0.3615(3) 0.1603(2) 0.0818(11) Uani 1 1 d . . . . .
H16A H 0.240202 0.415019 0.137710 0.123 Uiso 1 1 calc GR . . . .
H16B H 0.070009 0.350074 0.131015 0.123 Uiso 1 1 calc GR . . . .
H16C H 0.207594 0.286677 0.155552 0.123 Uiso 1 1 calc GR . . . .
C17 C 0.0929(4) 0.3354(3) 0.2830(3) 0.0910(13) Uani 1 1 d . . . . .
H17A H 0.117692 0.258755 0.281167 0.137 Uiso 1 1 calc GR . . . .
H17B H -0.012528 0.326706 0.251106 0.137 Uiso 1 1 calc GR . . . .
H17C H 0.104539 0.371385 0.338503 0.137 Uiso 1 1 calc GR . . . .
C18 C 0.5065(3) 0.95962(18) 0.23604(15) 0.0358(5) Uani 1 1 d . . . . .
C19 C 0.4315(3) 0.9905(2) 0.16528(16) 0.0419(6) Uani 1 1 d . . . . .
C20 C 0.5106(4) 1.0837(2) 0.14079(19) 0.0566(8) Uani 1 1 d . . . . .
H20 H 0.463001 1.106256 0.092946 0.068 Uiso 1 1 calc R . . . .
C21 C 0.6545(4) 1.1430(2) 0.1842(2) 0.0664(9) Uani 1 1 d . . . . .
H21 H 0.705957 1.205308 0.166145 0.080 Uiso 1 1 calc R . . . .
C22 C 0.7249(4) 1.1123(2) 0.2542(2) 0.0590(8) Uani 1 1 d . . . . .
H22 H 0.824026 1.155131 0.284309 0.071 Uiso 1 1 calc R . . . .
C23 C 0.6542(3) 1.0202(2) 0.28171(17) 0.0442(6) Uani 1 1 d . . . . .
C24 C 0.2727(3) 0.9289(2) 0.11447(16) 0.0497(7) Uani 1 1 d . . . . .
H24 H 0.231175 0.870125 0.143114 0.060 Uiso 1 1 calc R . . . .
C25 C 0.2715(4) 0.8646(3) 0.03282(19) 0.0743(10) Uani 1 1 d . . . . .
H25A H 0.314007 0.919988 0.003832 0.111 Uiso 1 1 calc GR . . . .
H25B H 0.166601 0.826001 0.002241 0.111 Uiso 1 1 calc GR . . . .
H25C H 0.333249 0.806268 0.039867 0.111 Uiso 1 1 calc GR . . . .
C26 C 0.1659(4) 1.0136(3) 0.1036(2) 0.0718(10) Uani 1 1 d . . . . .
H26A H 0.166738 1.054895 0.156182 0.108 Uiso 1 1 calc GR . . . .
H26B H 0.062059 0.970069 0.074735 0.108 Uiso 1 1 calc GR . . . .
H26C H 0.200661 1.069770 0.073010 0.108 Uiso 1 1 calc GR . . . .
C27 C 0.7346(3) 0.9867(2) 0.35868(18) 0.0558(8) Uani 1 1 d . . . . .
H27 H 0.696369 0.901269 0.352905 0.067 Uiso 1 1 calc R . . . .
C28 C 0.9080(4) 1.0089(4) 0.3736(2) 0.1012(15) Uani 1 1 d . . . . .
H28A H 0.931614 0.977432 0.324667 0.152 Uiso 1 1 calc GR . . . .
H28B H 0.951492 0.970838 0.416685 0.152 Uiso 1 1 calc GR . . . .
H28C H 0.951713 1.092755 0.389111 0.152 Uiso 1 1 calc GR . . . .
C29 C 0.7007(5) 1.0454(4) 0.4307(2) 0.1012(14) Uani 1 1 d . . . . .
H29A H 0.734401 1.129757 0.437475 0.152 Uiso 1 1 calc GR . . . .
H29B H 0.754502 1.019893 0.478011 0.152 Uiso 1 1 calc GR . . . .
H29C H 0.590721 1.025168 0.424007 0.152 Uiso 1 1 calc GR . . . .
C30 C 0.7034(4) 0.5381(3) 0.14918(18) 0.0572(8) Uani 1 1 d . . . . .
C31 C 0.7458(4) 0.4943(3) 0.0725(2) 0.0725(10) Uani 1 1 d . . . . .
H31A H 0.780392 0.421221 0.077404 0.087 Uiso 1 1 calc R . . . .
H31B H 0.653304 0.476202 0.026541 0.087 Uiso 1 1 calc R . . . .
C32 C 0.8682(4) 0.5791(3) 0.0552(2) 0.0780(11) Uani 1 1 d . . . . .
H32A H 0.886393 0.547319 0.004093 0.094 Uiso 1 1 calc R . . . .
H32B H 0.964557 0.593457 0.098380 0.094 Uiso 1 1 calc R . . . .
C33 C 0.8151(4) 0.6910(3) 0.04998(18) 0.0605(8) Uani 1 1 d . . . . .
H33A H 0.724205 0.676130 0.003360 0.073 Uiso 1 1 calc R . . . .
H33B H 0.896217 0.748446 0.040391 0.073 Uiso 1 1 calc R . . . .
C34 C 0.7753(3) 0.7437(2) 0.12463(17) 0.0504(7) Uani 1 1 d . . . . .
C35 C 0.5606(5) 0.4549(3) 0.1500(2) 0.0811(11) Uani 1 1 d . . . . .
H35A H 0.538056 0.475423 0.201089 0.122 Uiso 1 1 calc GR . . . .
H35B H 0.576219 0.375374 0.143212 0.122 Uiso 1 1 calc GR . . . .
H35C H 0.474957 0.460006 0.106119 0.122 Uiso 1 1 calc GR . . . .
C36 C 0.8323(5) 0.5406(4) 0.2242(2) 0.0952(14) Uani 1 1 d . . . . .
H36A H 0.930769 0.573710 0.216469 0.143 Uiso 1 1 calc GR . . . .
H36B H 0.830487 0.461333 0.233158 0.143 Uiso 1 1 calc GR . . . .
H36C H 0.817697 0.588440 0.270750 0.143 Uiso 1 1 calc GR . . . .
C37 C 0.6938(5) 0.8393(3) 0.1032(2) 0.0771(10) Uani 1 1 d . . . . .
H37A H 0.595755 0.804993 0.063147 0.116 Uiso 1 1 calc GR . . . .
H37B H 0.756651 0.893817 0.081437 0.116 Uiso 1 1 calc GR . . . .
H37C H 0.676439 0.880861 0.151295 0.116 Uiso 1 1 calc GR . . . .
C38 C 0.9203(4) 0.7959(3) 0.1936(2) 0.0877(12) Uani 1 1 d . . . . .
H38A H 0.895534 0.798240 0.244714 0.132 Uiso 1 1 calc GR . . . .
H38B H 0.963153 0.874937 0.188985 0.132 Uiso 1 1 calc GR . . . .
H38C H 0.995039 0.747889 0.191315 0.132 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.7388(19) . ?
Al1 O2 1.694(2) . ?
Al1 N1 1.929(2) . ?
Al1 N2 1.921(2) . ?
O1 N3 1.469(3) . ?
O2 H2 0.8400 . ?
N1 C1 1.327(3) . ?
N1 C6 1.455(3) . ?
N2 C4 1.329(3) . ?
N2 C18 1.448(3) . ?
N3 C30 1.494(3) . ?
N3 C34 1.500(3) . ?
C1 C2 1.510(3) . ?
C1 C3 1.396(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.398(3) . ?
C4 C5 1.515(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.405(4) . ?
C6 C11 1.402(4) . ?
C7 C8 1.393(4) . ?
C7 C12 1.519(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.370(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.363(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(3) . ?
C11 C15 1.519(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.521(5) . ?
C12 C14 1.497(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.531(5) . ?
C15 C17 1.539(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.404(3) . ?
C18 C23 1.408(3) . ?
C19 C20 1.404(4) . ?
C19 C24 1.512(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.368(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(4) . ?
C23 C27 1.523(4) . ?
C24 H24 1.0000 . ?
C24 C25 1.524(4) . ?
C24 C26 1.537(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.534(5) . ?
C27 C29 1.487(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.542(5) . ?
C30 C35 1.515(5) . ?
C30 C36 1.541(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.504(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.511(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.530(4) . ?
C34 C37 1.520(4) . ?
C34 C38 1.533(4) . ?
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 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 N1 111.18(9) . . ?
O1 Al1 N2 113.23(9) . . ?
O2 Al1 O1 117.92(11) . . ?
O2 Al1 N1 109.14(11) . . ?
O2 Al1 N2 108.02(10) . . ?
N2 Al1 N1 94.90(9) . . ?
N3 O1 Al1 120.91(13) . . ?
Al1 O2 H2 109.5 . . ?
C1 N1 Al1 121.16(15) . . ?
C1 N1 C6 118.86(19) . . ?
C6 N1 Al1 119.63(15) . . ?
C4 N2 Al1 120.93(15) . . ?
C4 N2 C18 117.99(18) . . ?
C18 N2 Al1 120.74(16) . . ?
O1 N3 C30 107.81(18) . . ?
O1 N3 C34 107.11(18) . . ?
C30 N3 C34 117.2(2) . . ?
N1 C1 C2 120.7(2) . . ?
N1 C1 C3 123.2(2) . . ?
C3 C1 C2 116.1(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3 116.4 . . ?
C1 C3 C4 127.2(2) . . ?
C4 C3 H3 116.4 . . ?
N2 C4 C3 123.3(2) . . ?
N2 C4 C5 120.7(2) . . ?
C3 C4 C5 116.0(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 118.4(2) . . ?
C11 C6 N1 119.6(2) . . ?
C11 C6 C7 121.9(2) . . ?
C6 C7 C12 121.8(2) . . ?
C8 C7 C6 117.4(3) . . ?
C8 C7 C12 120.8(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.3(3) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C15 124.1(2) . . ?
C10 C11 C6 117.4(3) . . ?
C10 C11 C15 118.5(2) . . ?
C7 C12 H12 107.3 . . ?
C7 C12 C13 114.2(3) . . ?
C13 C12 H12 107.3 . . ?
C14 C12 C7 111.9(3) . . ?
C14 C12 H12 107.3 . . ?
C14 C12 C13 108.6(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.6 . . ?
C11 C15 C16 112.5(3) . . ?
C11 C15 C17 111.2(2) . . ?
C16 C15 H15 107.6 . . ?
C16 C15 C17 110.2(3) . . ?
C17 C15 H15 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 120.1(2) . . ?
C19 C18 C23 121.8(2) . . ?
C23 C18 N2 118.1(2) . . ?
C18 C19 C20 117.3(2) . . ?
C18 C19 C24 123.9(2) . . ?
C20 C19 C24 118.8(2) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.5(3) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C27 121.5(2) . . ?
C22 C23 C18 117.7(3) . . ?
C22 C23 C27 120.8(3) . . ?
C19 C24 H24 107.7 . . ?
C19 C24 C25 112.4(3) . . ?
C19 C24 C26 111.5(2) . . ?
C25 C24 H24 107.7 . . ?
C25 C24 C26 109.6(2) . . ?
C26 C24 H24 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.2 . . ?
C23 C27 C28 112.9(3) . . ?
C28 C27 H27 107.2 . . ?
C29 C27 C23 113.3(3) . . ?
C29 C27 H27 107.2 . . ?
C29 C27 C28 108.8(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C31 107.1(2) . . ?
N3 C30 C35 106.7(2) . . ?
N3 C30 C36 115.2(3) . . ?
C35 C30 C31 107.9(3) . . ?
C35 C30 C36 109.0(3) . . ?
C36 C30 C31 110.7(3) . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C30 114.2(3) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C31 C32 H32A 110.1 . . ?
C31 C32 H32B 110.1 . . ?
C31 C32 C33 107.9(3) . . ?
H32A C32 H32B 108.4 . . ?
C33 C32 H32A 110.1 . . ?
C33 C32 H32B 110.1 . . ?
C32 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
C32 C33 C34 114.2(3) . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
N3 C34 C33 107.9(2) . . ?
N3 C34 C37 106.6(2) . . ?
N3 C34 C38 115.0(2) . . ?
C33 C34 C38 110.5(3) . . ?
C37 C34 C33 107.2(2) . . ?
C37 C34 C38 109.4(3) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O1 N3 C30 -108.91(19) . . . . ?
Al1 O1 N3 C34 124.15(18) . . . . ?
Al1 N1 C1 C2 167.74(19) . . . . ?
Al1 N1 C1 C3 -13.9(3) . . . . ?
Al1 N1 C6 C7 85.8(3) . . . . ?
Al1 N1 C6 C11 -91.0(3) . . . . ?
Al1 N2 C4 C3 16.2(3) . . . . ?
Al1 N2 C4 C5 -165.71(18) . . . . ?
Al1 N2 C18 C19 86.0(3) . . . . ?
Al1 N2 C18 C23 -92.1(2) . . . . ?
O1 N3 C30 C31 -174.5(2) . . . . ?
O1 N3 C30 C35 70.2(3) . . . . ?
O1 N3 C30 C36 -50.9(3) . . . . ?
O1 N3 C34 C33 174.84(19) . . . . ?
O1 N3 C34 C37 -70.3(3) . . . . ?
O1 N3 C34 C38 51.1(3) . . . . ?
O2 Al1 O1 N3 4.05(19) . . . . ?
N1 Al1 O1 N3 131.15(15) . . . . ?
N1 C1 C3 C4 -10.6(4) . . . . ?
N1 C6 C7 C8 -174.2(2) . . . . ?
N1 C6 C7 C12 6.7(4) . . . . ?
N1 C6 C11 C10 173.5(2) . . . . ?
N1 C6 C11 C15 -6.3(4) . . . . ?
N2 Al1 O1 N3 -123.42(15) . . . . ?
N2 C18 C19 C20 -177.1(2) . . . . ?
N2 C18 C19 C24 2.5(4) . . . . ?
N2 C18 C23 C22 177.7(2) . . . . ?
N2 C18 C23 C27 -2.3(4) . . . . ?
N3 C30 C31 C32 54.8(4) . . . . ?
C1 N1 C6 C7 -100.8(3) . . . . ?
C1 N1 C6 C11 82.4(3) . . . . ?
C1 C3 C4 N2 9.3(4) . . . . ?
C1 C3 C4 C5 -168.8(2) . . . . ?
C2 C1 C3 C4 167.8(3) . . . . ?
C4 N2 C18 C19 -87.4(3) . . . . ?
C4 N2 C18 C23 94.6(3) . . . . ?
C6 N1 C1 C2 -5.5(3) . . . . ?
C6 N1 C1 C3 172.8(2) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C6 C7 C12 C13 -158.1(3) . . . . ?
C6 C7 C12 C14 78.0(4) . . . . ?
C6 C11 C15 C16 110.8(3) . . . . ?
C6 C11 C15 C17 -125.2(3) . . . . ?
C7 C6 C11 C10 -3.1(4) . . . . ?
C7 C6 C11 C15 177.0(3) . . . . ?
C7 C8 C9 C10 -1.3(5) . . . . ?
C8 C7 C12 C13 22.9(4) . . . . ?
C8 C7 C12 C14 -101.0(3) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C9 C10 C11 C6 1.6(4) . . . . ?
C9 C10 C11 C15 -178.5(3) . . . . ?
C10 C11 C15 C16 -69.1(3) . . . . ?
C10 C11 C15 C17 54.9(4) . . . . ?
C11 C6 C7 C8 2.5(4) . . . . ?
C11 C6 C7 C12 -176.6(3) . . . . ?
C12 C7 C8 C9 178.9(3) . . . . ?
C18 N2 C4 C3 -170.5(2) . . . . ?
C18 N2 C4 C5 7.6(3) . . . . ?
C18 C19 C20 C21 -0.4(4) . . . . ?
C18 C19 C24 C25 -113.4(3) . . . . ?
C18 C19 C24 C26 123.0(3) . . . . ?
C18 C23 C27 C28 147.7(3) . . . . ?
C18 C23 C27 C29 -88.1(4) . . . . ?
C19 C18 C23 C22 -0.3(4) . . . . ?
C19 C18 C23 C27 179.7(3) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
C20 C19 C24 C25 66.2(3) . . . . ?
C20 C19 C24 C26 -57.4(4) . . . . ?
C20 C21 C22 C23 1.2(5) . . . . ?
C21 C22 C23 C18 -0.8(5) . . . . ?
C21 C22 C23 C27 179.3(3) . . . . ?
C22 C23 C27 C28 -32.3(4) . . . . ?
C22 C23 C27 C29 91.9(4) . . . . ?
C23 C18 C19 C20 0.9(4) . . . . ?
C23 C18 C19 C24 -179.5(2) . . . . ?
C24 C19 C20 C21 179.9(3) . . . . ?
C30 N3 C34 C33 53.6(3) . . . . ?
C30 N3 C34 C37 168.5(2) . . . . ?
C30 N3 C34 C38 -70.1(3) . . . . ?
C30 C31 C32 C33 -57.1(4) . . . . ?
C31 C32 C33 C34 56.6(4) . . . . ?
C32 C33 C34 N3 -53.9(3) . . . . ?
C32 C33 C34 C37 -168.3(3) . . . . ?
C32 C33 C34 C38 72.5(4) . . . . ?
C34 N3 C30 C31 -53.7(3) . . . . ?
C34 N3 C30 C35 -169.0(3) . . . . ?
C34 N3 C30 C36 69.9(3) . . . . ?
C35 C30 C31 C32 169.3(3) . . . . ?
C36 C30 C31 C32 -71.5(4) . . . . ?
# start Validation Reply Form
_vrf_PLAT029_ng04_0m_a           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.889 Note  
RESPONSE: One quarter of the data was lost due to error in collecting 
one shell. Cannot re-run as this is a six year old data set.
;
_vrf_PLAT420_ng04_0m_a           
;
PROBLEM: D-H Without Acceptor       O2     --  H2     ...     Please Check 
RESPONSE: this is okay since it is buried between two bukly aryl groups
with no possibililty of coming into contact with any donors
;
_vrf_PLAT911_ng04_0m_a           
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600        686 Report
RESPONSE: One quarter of the data was lost due to error in collecting 
one shell. Cannot re-run as this is a six year old data set.
;
# end Validation Reply Form
_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2016_08_13_at267_nacalhobz_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1548233'
_audit_update_record             
;
2017-05-05 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
_audit_creation_date             2016-08-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H49 Al N2 O'
_chemical_formula_sum            'C36 H49 Al N2 O'
_chemical_formula_weight         552.75
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.4049(6)
_cell_length_b                   17.1433(11)
_cell_length_c                   20.5503(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3313.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0942 before and 0.0888 after correction.
The Ratio of minimum to maximum transmission is 0.8968.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41740
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.759
_diffrn_reflns_theta_min         1.547
_diffrn_ambient_temperature      125.07
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                7336
_reflns_number_total             8415
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 2886 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         8415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+0.5598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1031
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36)
2.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.65690(6) 0.61652(3) 0.25054(3) 0.01531(13) Uani 1 1 d . . . . .
H1 H 0.803(3) 0.6517(15) 0.2356(12) 0.037(7) Uiso 1 1 d . . . . .
O1 O 0.65922(16) 0.51658(8) 0.25618(7) 0.0218(3) Uani 1 1 d . . . . .
N1 N 0.52089(18) 0.64924(10) 0.18863(8) 0.0159(3) Uani 1 1 d . . . . .
N2 N 0.56758(18) 0.65963(10) 0.32416(8) 0.0163(3) Uani 1 1 d . . . . .
C1 C 0.4403(2) 0.71218(12) 0.19818(10) 0.0190(4) Uani 1 1 d . . . . .
C2 C 0.3488(3) 0.74332(14) 0.14409(10) 0.0276(5) Uani 1 1 d . . . . .
H2A H 0.4079 0.7533 0.1057 0.041 Uiso 1 1 calc GR . . . .
H2B H 0.3036 0.7920 0.1581 0.041 Uiso 1 1 calc GR . . . .
H2C H 0.2754 0.7049 0.1332 0.041 Uiso 1 1 calc GR . . . .
C3 C 0.4352(2) 0.75052(12) 0.25812(10) 0.0212(4) Uani 1 1 d . . . . .
H3 H 0.3931 0.8009 0.2583 0.025 Uiso 1 1 calc R . . . .
C4 C 0.4852(2) 0.72311(12) 0.31776(10) 0.0189(4) Uani 1 1 d . . . . .
C5 C 0.4371(3) 0.76699(13) 0.37743(10) 0.0287(5) Uani 1 1 d . . . . .
H5A H 0.3767 0.7331 0.4041 0.043 Uiso 1 1 calc GR . . . .
H5B H 0.3829 0.8132 0.3642 0.043 Uiso 1 1 calc GR . . . .
H5C H 0.5203 0.7832 0.4027 0.043 Uiso 1 1 calc GR . . . .
C6 C 0.5082(2) 0.60432(11) 0.12919(9) 0.0178(4) Uani 1 1 d . . . . .
C7 C 0.6030(2) 0.61790(12) 0.07774(10) 0.0205(4) Uani 1 1 d . . . . .
C8 C 0.5948(3) 0.56978(14) 0.02326(11) 0.0274(5) Uani 1 1 d . . . . .
H8 H 0.6592 0.5776 -0.0118 0.033 Uiso 1 1 calc R . . . .
C9 C 0.4951(3) 0.51105(14) 0.01917(12) 0.0319(5) Uani 1 1 d . . . . .
H9 H 0.4908 0.4790 -0.0185 0.038 Uiso 1 1 calc R . . . .
C10 C 0.4013(3) 0.49893(14) 0.07016(12) 0.0302(5) Uani 1 1 d . . . . .
H10 H 0.3320 0.4589 0.0667 0.036 Uiso 1 1 calc R . . . .
C11 C 0.4065(2) 0.54411(13) 0.12622(11) 0.0230(4) Uani 1 1 d . . . . .
C12 C 0.7132(2) 0.68305(13) 0.07897(10) 0.0221(4) Uani 1 1 d . . . . .
H12 H 0.7063 0.7100 0.1220 0.027 Uiso 1 1 calc R . . . .
C13 C 0.6843(3) 0.74346(15) 0.02573(12) 0.0356(6) Uani 1 1 d . . . . .
H13A H 0.5907 0.7671 0.0328 0.053 Uiso 1 1 calc GR . . . .
H13B H 0.6861 0.7179 -0.0169 0.053 Uiso 1 1 calc GR . . . .
H13C H 0.7575 0.7841 0.0272 0.053 Uiso 1 1 calc GR . . . .
C14 C 0.8636(2) 0.65036(16) 0.07241(13) 0.0339(5) Uani 1 1 d . . . . .
H14A H 0.8795 0.6107 0.1060 0.051 Uiso 1 1 calc GR . . . .
H14B H 0.9328 0.6926 0.0777 0.051 Uiso 1 1 calc GR . . . .
H14C H 0.8751 0.6267 0.0293 0.051 Uiso 1 1 calc GR . . . .
C15 C 0.3040(2) 0.52731(14) 0.18155(12) 0.0285(5) Uani 1 1 d . . . . .
H15 H 0.3263 0.5640 0.2180 0.034 Uiso 1 1 calc R . . . .
C16 C 0.1497(3) 0.54165(19) 0.16057(16) 0.0487(7) Uani 1 1 d . . . . .
H16A H 0.1403 0.5949 0.1438 0.073 Uiso 1 1 calc GR . . . .
H16B H 0.0866 0.5348 0.1981 0.073 Uiso 1 1 calc GR . . . .
H16C H 0.1236 0.5044 0.1265 0.073 Uiso 1 1 calc GR . . . .
C17 C 0.3214(3) 0.44394(15) 0.20715(13) 0.0380(6) Uani 1 1 d . . . . .
H17A H 0.3045 0.4068 0.1717 0.057 Uiso 1 1 calc GR . . . .
H17B H 0.2527 0.4347 0.2422 0.057 Uiso 1 1 calc GR . . . .
H17C H 0.4181 0.4370 0.2239 0.057 Uiso 1 1 calc GR . . . .
C18 C 0.5977(2) 0.63096(12) 0.38916(10) 0.0195(4) Uani 1 1 d . . . . .
C19 C 0.5161(2) 0.56856(12) 0.41343(10) 0.0215(4) Uani 1 1 d . . . . .
C20 C 0.5411(3) 0.54413(13) 0.47731(11) 0.0269(5) Uani 1 1 d . . . . .
H20 H 0.4849 0.5034 0.4952 0.032 Uiso 1 1 calc R . . . .
C21 C 0.6456(3) 0.57796(13) 0.51476(11) 0.0294(5) Uani 1 1 d . . . . .
H21 H 0.6593 0.5614 0.5584 0.035 Uiso 1 1 calc R . . . .
C22 C 0.7310(3) 0.63614(13) 0.48899(11) 0.0275(5) Uani 1 1 d . . . . .
H22 H 0.8052 0.6578 0.5146 0.033 Uiso 1 1 calc R . . . .
C23 C 0.7090(2) 0.66335(12) 0.42568(10) 0.0218(4) Uani 1 1 d . . . . .
C24 C 0.4040(2) 0.52807(13) 0.37231(11) 0.0257(5) Uani 1 1 d . . . . .
H24 H 0.4350 0.5320 0.3259 0.031 Uiso 1 1 calc R . . . .
C25 C 0.2599(3) 0.56803(19) 0.37762(16) 0.0472(7) Uani 1 1 d . . . . .
H25A H 0.2299 0.5691 0.4233 0.071 Uiso 1 1 calc GR . . . .
H25B H 0.1897 0.5391 0.3519 0.071 Uiso 1 1 calc GR . . . .
H25C H 0.2672 0.6215 0.3611 0.071 Uiso 1 1 calc GR . . . .
C26 C 0.3896(4) 0.44150(16) 0.38844(16) 0.0508(8) Uani 1 1 d . . . . .
H26A H 0.4825 0.4161 0.3841 0.076 Uiso 1 1 calc GR . . . .
H26B H 0.3219 0.4172 0.3584 0.076 Uiso 1 1 calc GR . . . .
H26C H 0.3552 0.4356 0.4332 0.076 Uiso 1 1 calc GR . . . .
C27 C 0.8103(2) 0.72420(13) 0.39820(11) 0.0254(5) Uani 1 1 d . . . . .
H27 H 0.7742 0.7404 0.3545 0.030 Uiso 1 1 calc R . . . .
C28 C 0.9575(3) 0.68788(16) 0.38910(14) 0.0382(6) Uani 1 1 d . . . . .
H28A H 0.9948 0.6714 0.4314 0.057 Uiso 1 1 calc GR . . . .
H28B H 1.0218 0.7265 0.3698 0.057 Uiso 1 1 calc GR . . . .
H28C H 0.9501 0.6426 0.3602 0.057 Uiso 1 1 calc GR . . . .
C29 C 0.8206(3) 0.79712(14) 0.44107(13) 0.0411(7) Uani 1 1 d . . . . .
H29A H 0.7248 0.8164 0.4507 0.062 Uiso 1 1 calc GR . . . .
H29B H 0.8745 0.8376 0.4181 0.062 Uiso 1 1 calc GR . . . .
H29C H 0.8691 0.7840 0.4818 0.062 Uiso 1 1 calc GR . . . .
C30 C 0.7434(2) 0.46875(12) 0.21662(11) 0.0223(4) Uani 1 1 d . . . . .
H30A H 0.7973 0.5019 0.1858 0.027 Uiso 1 1 calc R . . . .
H30B H 0.6808 0.4342 0.1908 0.027 Uiso 1 1 calc R . . . .
C31 C 0.8469(2) 0.41923(11) 0.25481(10) 0.0197(4) Uani 1 1 d . . . . .
C32 C 0.9114(2) 0.35592(13) 0.22444(11) 0.0256(5) Uani 1 1 d . . . . .
H32 H 0.8882 0.3440 0.1806 0.031 Uiso 1 1 calc R . . . .
C33 C 1.0089(3) 0.31009(14) 0.25730(13) 0.0327(5) Uani 1 1 d . . . . .
H33 H 1.0508 0.2664 0.2363 0.039 Uiso 1 1 calc R . . . .
C34 C 1.0451(3) 0.32799(15) 0.32076(12) 0.0322(5) Uani 1 1 d . . . . .
H34 H 1.1133 0.2972 0.3432 0.039 Uiso 1 1 calc R . . . .
C35 C 0.9822(3) 0.39059(15) 0.35135(12) 0.0312(5) Uani 1 1 d . . . . .
H35 H 1.0070 0.4029 0.3950 0.037 Uiso 1 1 calc R . . . .
C36 C 0.8825(2) 0.43582(13) 0.31869(11) 0.0255(5) Uani 1 1 d . . . . .
H36 H 0.8385 0.4784 0.3403 0.031 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 H1 1.54(3) . ?
Al1 O1 1.7175(15) . ?
Al1 N1 1.8893(17) . ?
Al1 N2 1.8816(18) . ?
O1 C30 1.400(2) . ?
N1 C1 1.333(3) . ?
N1 C6 1.449(2) . ?
N2 C4 1.342(3) . ?
N2 C18 1.451(2) . ?
C1 C2 1.503(3) . ?
C1 C3 1.397(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.394(3) . ?
C4 C5 1.508(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.403(3) . ?
C6 C11 1.408(3) . ?
C7 C8 1.393(3) . ?
C7 C12 1.524(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(3) . ?
C11 C15 1.518(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.531(3) . ?
C12 C14 1.527(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.533(4) . ?
C15 C17 1.532(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.408(3) . ?
C18 C23 1.402(3) . ?
C19 C20 1.398(3) . ?
C19 C24 1.519(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(3) . ?
C23 C27 1.522(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.523(4) . ?
C24 C26 1.527(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.529(4) . ?
C27 C29 1.532(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.511(3) . ?
C31 C32 1.391(3) . ?
C31 C36 1.384(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(3) . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 H1 113.2(10) . . ?
O1 Al1 N1 110.50(8) . . ?
O1 Al1 N2 110.07(8) . . ?
N1 Al1 H1 110.9(10) . . ?
N2 Al1 H1 114.0(10) . . ?
N2 Al1 N1 97.04(8) . . ?
C30 O1 Al1 123.51(13) . . ?
C1 N1 Al1 121.74(14) . . ?
C1 N1 C6 120.48(16) . . ?
C6 N1 Al1 117.77(12) . . ?
C4 N2 Al1 119.83(13) . . ?
C4 N2 C18 118.51(16) . . ?
C18 N2 Al1 121.33(13) . . ?
N1 C1 C2 120.25(18) . . ?
N1 C1 C3 122.00(19) . . ?
C3 C1 C2 117.74(18) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3 116.4 . . ?
C4 C3 C1 127.24(18) . . ?
C4 C3 H3 116.4 . . ?
N2 C4 C3 123.62(18) . . ?
N2 C4 C5 119.86(17) . . ?
C3 C4 C5 116.47(17) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.65(18) . . ?
C7 C6 C11 121.37(18) . . ?
C11 C6 N1 118.83(18) . . ?
C6 C7 C12 122.80(18) . . ?
C8 C7 C6 118.2(2) . . ?
C8 C7 C12 119.01(19) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.3(2) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C15 122.52(19) . . ?
C10 C11 C6 117.9(2) . . ?
C10 C11 C15 119.5(2) . . ?
C7 C12 H12 108.0 . . ?
C7 C12 C13 111.28(19) . . ?
C7 C12 C14 111.08(18) . . ?
C13 C12 H12 108.0 . . ?
C14 C12 H12 108.0 . . ?
C14 C12 C13 110.5(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.9 . . ?
C11 C15 C16 111.1(2) . . ?
C11 C15 C17 111.5(2) . . ?
C16 C15 H15 107.9 . . ?
C17 C15 H15 107.9 . . ?
C17 C15 C16 110.3(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 118.50(19) . . ?
C23 C18 N2 120.27(19) . . ?
C23 C18 C19 121.19(19) . . ?
C18 C19 C24 121.90(18) . . ?
C20 C19 C18 118.0(2) . . ?
C20 C19 C24 120.1(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.3(2) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.7(2) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C27 122.70(19) . . ?
C22 C23 C18 118.5(2) . . ?
C22 C23 C27 118.8(2) . . ?
C19 C24 H24 107.3 . . ?
C19 C24 C25 111.9(2) . . ?
C19 C24 C26 112.7(2) . . ?
C25 C24 H24 107.3 . . ?
C25 C24 C26 110.0(2) . . ?
C26 C24 H24 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 108.1 . . ?
C23 C27 C28 109.46(18) . . ?
C23 C27 C29 112.7(2) . . ?
C28 C27 H27 108.1 . . ?
C28 C27 C29 110.2(2) . . ?
C29 C27 H27 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 H30A 109.0 . . ?
O1 C30 H30B 109.0 . . ?
O1 C30 C31 113.06(17) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C32 C31 C30 119.08(19) . . ?
C36 C31 C30 122.19(19) . . ?
C36 C31 C32 118.7(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(2) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(2) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.3(2) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.4(2) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O1 C30 C31 120.33(17) . . . . ?
Al1 N1 C1 C2 171.01(16) . . . . ?
Al1 N1 C1 C3 -10.2(3) . . . . ?
Al1 N1 C6 C7 -82.2(2) . . . . ?
Al1 N1 C6 C11 93.4(2) . . . . ?
Al1 N2 C4 C3 14.4(3) . . . . ?
Al1 N2 C4 C5 -168.01(17) . . . . ?
Al1 N2 C18 C19 -88.6(2) . . . . ?
Al1 N2 C18 C23 89.3(2) . . . . ?
O1 Al1 N1 C1 141.16(16) . . . . ?
O1 Al1 N1 C6 -39.94(16) . . . . ?
O1 Al1 N2 C4 -143.14(15) . . . . ?
O1 Al1 N2 C18 43.61(18) . . . . ?
O1 C30 C31 C32 164.16(19) . . . . ?
O1 C30 C31 C36 -17.4(3) . . . . ?
N1 Al1 O1 C30 87.97(17) . . . . ?
N1 Al1 N2 C4 -28.25(17) . . . . ?
N1 Al1 N2 C18 158.50(16) . . . . ?
N1 C1 C3 C4 -13.8(4) . . . . ?
N1 C6 C7 C8 175.21(18) . . . . ?
N1 C6 C7 C12 -5.1(3) . . . . ?
N1 C6 C11 C10 -176.50(19) . . . . ?
N1 C6 C11 C15 3.5(3) . . . . ?
N2 Al1 O1 C30 -166.00(15) . . . . ?
N2 Al1 N1 C1 26.62(18) . . . . ?
N2 Al1 N1 C6 -154.49(14) . . . . ?
N2 C18 C19 C20 -176.75(18) . . . . ?
N2 C18 C19 C24 3.4(3) . . . . ?
N2 C18 C23 C22 177.58(19) . . . . ?
N2 C18 C23 C27 -5.1(3) . . . . ?
C1 N1 C6 C7 96.7(2) . . . . ?
C1 N1 C6 C11 -87.7(2) . . . . ?
C1 C3 C4 N2 11.4(4) . . . . ?
C1 C3 C4 C5 -166.2(2) . . . . ?
C2 C1 C3 C4 165.0(2) . . . . ?
C4 N2 C18 C19 98.1(2) . . . . ?
C4 N2 C18 C23 -84.1(2) . . . . ?
C6 N1 C1 C2 -7.9(3) . . . . ?
C6 N1 C1 C3 170.96(19) . . . . ?
C6 C7 C8 C9 1.0(3) . . . . ?
C6 C7 C12 C13 -115.8(2) . . . . ?
C6 C7 C12 C14 120.6(2) . . . . ?
C6 C11 C15 C16 115.9(3) . . . . ?
C6 C11 C15 C17 -120.6(2) . . . . ?
C7 C6 C11 C10 -0.9(3) . . . . ?
C7 C6 C11 C15 179.1(2) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C8 C7 C12 C13 63.8(3) . . . . ?
C8 C7 C12 C14 -59.7(3) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C9 C10 C11 C6 1.6(3) . . . . ?
C9 C10 C11 C15 -178.4(2) . . . . ?
C10 C11 C15 C16 -64.1(3) . . . . ?
C10 C11 C15 C17 59.4(3) . . . . ?
C11 C6 C7 C8 -0.3(3) . . . . ?
C11 C6 C7 C12 179.32(19) . . . . ?
C12 C7 C8 C9 -178.7(2) . . . . ?
C18 N2 C4 C3 -172.1(2) . . . . ?
C18 N2 C4 C5 5.4(3) . . . . ?
C18 C19 C20 C21 -2.3(3) . . . . ?
C18 C19 C24 C25 -88.0(3) . . . . ?
C18 C19 C24 C26 147.5(2) . . . . ?
C18 C23 C27 C28 -109.8(2) . . . . ?
C18 C23 C27 C29 127.2(2) . . . . ?
C19 C18 C23 C22 -4.6(3) . . . . ?
C19 C18 C23 C27 172.7(2) . . . . ?
C19 C20 C21 C22 -1.6(3) . . . . ?
C20 C19 C24 C25 92.2(3) . . . . ?
C20 C19 C24 C26 -32.4(3) . . . . ?
C20 C21 C22 C23 2.4(4) . . . . ?
C21 C22 C23 C18 0.6(3) . . . . ?
C21 C22 C23 C27 -176.8(2) . . . . ?
C22 C23 C27 C28 67.5(3) . . . . ?
C22 C23 C27 C29 -55.5(3) . . . . ?
C23 C18 C19 C20 5.4(3) . . . . ?
C23 C18 C19 C24 -174.5(2) . . . . ?
C24 C19 C20 C21 177.6(2) . . . . ?
C30 C31 C32 C33 178.7(2) . . . . ?
C30 C31 C36 C35 -177.6(2) . . . . ?
C31 C32 C33 C34 -1.2(4) . . . . ?
C32 C31 C36 C35 0.8(3) . . . . ?
C32 C33 C34 C35 1.1(4) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C34 C35 C36 C31 -1.0(4) . . . . ?
C36 C31 C32 C33 0.2(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lk07_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1548231'
_audit_update_record             
;
2017-05-05 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
_audit_creation_date             2016-08-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H53 Al N2 O'
_chemical_formula_sum            'C42 H55 Al N2 O'
_chemical_formula_weight         630.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.589(2)
_cell_length_b                   11.828(3)
_cell_length_c                   17.768(4)
_cell_angle_alpha                74.343(2)
_cell_angle_beta                 78.384(2)
_cell_angle_gamma                81.887(2)
_cell_volume                     2090.0(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2698
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.64
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6384
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0710 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.8561.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.002
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             684
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.1120
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25497
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.369
_diffrn_reflns_theta_min         1.208
_diffrn_ambient_temperature      99.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5237
_reflns_number_total             10130
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.856
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       0.065(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         10130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1798
_refine_ls_R_factor_gt           0.1186
_refine_ls_restrained_S_all      1.231
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1866P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3381
_refine_ls_wR_factor_ref         0.3795
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C30(H30)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.65258(11) 0.61195(10) 0.76771(7) 0.0251(4) Uani 1 1 d . . . . .
H1 H 0.622(3) 0.528(3) 0.844(2) 0.013(9) Uiso 1 1 d . . . . .
O1 O 0.5237(3) 0.6551(3) 0.71696(17) 0.0316(7) Uani 1 1 d . . . . .
N1 N 0.7984(3) 0.5626(3) 0.69972(19) 0.0250(7) Uani 1 1 d . . . . .
N2 N 0.7218(3) 0.7438(3) 0.77886(18) 0.0230(7) Uani 1 1 d . . . . .
C1 C 0.9179(4) 0.5868(3) 0.7010(2) 0.0263(9) Uani 1 1 d . . . . .
C2 C 1.0313(4) 0.5345(4) 0.6528(3) 0.0363(10) Uani 1 1 d . . . . .
H2A H 1.0258 0.4496 0.6630 0.054 Uiso 1 1 calc GR . . . .
H2B H 1.1113 0.5481 0.6674 0.054 Uiso 1 1 calc GR . . . .
H2C H 1.0313 0.5715 0.5964 0.054 Uiso 1 1 calc GR . . . .
C3 C 0.9409(4) 0.6630(4) 0.7437(2) 0.0271(9) Uani 1 1 d . . . . .
H3 H 1.0275 0.6607 0.7515 0.033 Uiso 1 1 calc R . . . .
C4 C 0.8496(4) 0.7427(3) 0.7762(2) 0.0260(9) Uani 1 1 d . . . . .
C5 C 0.8989(4) 0.8305(4) 0.8086(3) 0.0335(10) Uani 1 1 d . . . . .
H5A H 0.8721 0.9108 0.7801 0.050 Uiso 1 1 calc GR . . . .
H5B H 0.9936 0.8189 0.8016 0.050 Uiso 1 1 calc GR . . . .
H5C H 0.8629 0.8189 0.8652 0.050 Uiso 1 1 calc GR . . . .
C6 C 0.7801(4) 0.4897(3) 0.6496(2) 0.0261(9) Uani 1 1 d . . . . .
C7 C 0.7734(4) 0.3679(4) 0.6821(3) 0.0308(9) Uani 1 1 d . . . . .
C8 C 0.7405(4) 0.3030(4) 0.6356(3) 0.0360(11) Uani 1 1 d . . . . .
H8 H 0.7344 0.2208 0.6567 0.043 Uiso 1 1 calc R . . . .
C9 C 0.7165(5) 0.3536(4) 0.5607(3) 0.0411(12) Uani 1 1 d . . . . .
H9 H 0.6944 0.3066 0.5304 0.049 Uiso 1 1 calc R . . . .
C10 C 0.7244(4) 0.4738(4) 0.5287(3) 0.0366(11) Uani 1 1 d . . . . .
H10 H 0.7073 0.5087 0.4765 0.044 Uiso 1 1 calc R . . . .
C11 C 0.7572(4) 0.5438(4) 0.5722(2) 0.0298(9) Uani 1 1 d . . . . .
C12 C 0.8031(5) 0.3057(4) 0.7645(3) 0.0351(10) Uani 1 1 d . . . . .
H12 H 0.8270 0.3658 0.7881 0.042 Uiso 1 1 calc R . . . .
C13 C 0.6849(5) 0.2504(4) 0.8182(3) 0.0482(13) Uani 1 1 d . . . . .
H13A H 0.6128 0.3117 0.8218 0.072 Uiso 1 1 calc GR . . . .
H13B H 0.7054 0.2132 0.8712 0.072 Uiso 1 1 calc GR . . . .
H13C H 0.6603 0.1908 0.7961 0.072 Uiso 1 1 calc GR . . . .
C14 C 0.9168(5) 0.2119(4) 0.7602(3) 0.0489(13) Uani 1 1 d . . . . .
H14A H 0.8935 0.1499 0.7398 0.073 Uiso 1 1 calc GR . . . .
H14B H 0.9382 0.1776 0.8133 0.073 Uiso 1 1 calc GR . . . .
H14C H 0.9920 0.2478 0.7247 0.073 Uiso 1 1 calc GR . . . .
C15 C 0.7657(5) 0.6759(4) 0.5354(2) 0.0346(10) Uani 1 1 d . . . . .
H15 H 0.7899 0.7109 0.5753 0.042 Uiso 1 1 calc R . . . .
C16 C 0.8742(6) 0.6954(4) 0.4607(3) 0.0509(14) Uani 1 1 d . . . . .
H16A H 0.9541 0.6479 0.4740 0.076 Uiso 1 1 calc GR . . . .
H16B H 0.8898 0.7790 0.4430 0.076 Uiso 1 1 calc GR . . . .
H16C H 0.8471 0.6715 0.4182 0.076 Uiso 1 1 calc GR . . . .
C17 C 0.6371(5) 0.7363(4) 0.5159(3) 0.0474(13) Uani 1 1 d . . . . .
H17A H 0.6100 0.7014 0.4782 0.071 Uiso 1 1 calc GR . . . .
H17B H 0.6452 0.8205 0.4922 0.071 Uiso 1 1 calc GR . . . .
H17C H 0.5723 0.7262 0.5645 0.071 Uiso 1 1 calc GR . . . .
C18 C 0.6359(4) 0.8428(3) 0.7978(2) 0.0242(8) Uani 1 1 d . . . . .
C19 C 0.6014(4) 0.9347(3) 0.7346(2) 0.0275(9) Uani 1 1 d . . . . .
C20 C 0.5171(4) 1.0284(4) 0.7536(3) 0.0347(10) Uani 1 1 d . . . . .
H20 H 0.4934 1.0928 0.7122 0.042 Uiso 1 1 calc R . . . .
C21 C 0.4674(5) 1.0292(4) 0.8312(3) 0.0367(11) Uani 1 1 d . . . . .
H21 H 0.4109 1.0946 0.8426 0.044 Uiso 1 1 calc R . . . .
C22 C 0.4985(4) 0.9366(4) 0.8923(3) 0.0335(10) Uani 1 1 d . . . . .
H22 H 0.4620 0.9379 0.9455 0.040 Uiso 1 1 calc R . . . .
C23 C 0.5829(4) 0.8411(3) 0.8770(2) 0.0277(9) Uani 1 1 d . . . . .
C24 C 0.6521(4) 0.9310(4) 0.6487(2) 0.0318(10) Uani 1 1 d . . . . .
H24 H 0.6498 0.8480 0.6460 0.038 Uiso 1 1 calc R . . . .
C25 C 0.5660(5) 1.0093(4) 0.5912(3) 0.0432(12) Uani 1 1 d . . . . .
H25A H 0.4764 0.9891 0.6095 0.065 Uiso 1 1 calc GR . . . .
H25B H 0.5966 0.9963 0.5381 0.065 Uiso 1 1 calc GR . . . .
H25C H 0.5699 1.0923 0.5894 0.065 Uiso 1 1 calc GR . . . .
C26 C 0.7915(5) 0.9598(4) 0.6204(3) 0.0381(11) Uani 1 1 d . . . . .
H26A H 0.7981 1.0412 0.6213 0.057 Uiso 1 1 calc GR . . . .
H26B H 0.8199 0.9510 0.5661 0.057 Uiso 1 1 calc GR . . . .
H26C H 0.8466 0.9059 0.6553 0.057 Uiso 1 1 calc GR . . . .
C27 C 0.6131(5) 0.7383(4) 0.9459(3) 0.0392(11) Uani 1 1 d . . . . .
H27 H 0.6841 0.6840 0.9247 0.047 Uiso 1 1 calc R . . . .
C28 C 0.4938(6) 0.6699(4) 0.9816(3) 0.0598(17) Uani 1 1 d . . . . .
H28A H 0.4212 0.7231 0.9996 0.090 Uiso 1 1 calc GR . . . .
H28B H 0.5129 0.6053 1.0268 0.090 Uiso 1 1 calc GR . . . .
H28C H 0.4708 0.6376 0.9414 0.090 Uiso 1 1 calc GR . . . .
C29 C 0.6593(6) 0.7798(5) 1.0096(3) 0.0583(16) Uani 1 1 d . . . . .
H29A H 0.7364 0.8223 0.9858 0.087 Uiso 1 1 calc GR . . . .
H29B H 0.6805 0.7112 1.0519 0.087 Uiso 1 1 calc GR . . . .
H29C H 0.5904 0.8322 1.0318 0.087 Uiso 1 1 calc GR . . . .
C30 C 0.3938(4) 0.6406(4) 0.7527(3) 0.0326(10) Uani 1 1 d . . . . .
H30 H 0.3843 0.6415 0.8097 0.039 Uiso 1 1 calc R . . . .
C31 C 0.3119(4) 0.7473(4) 0.7114(3) 0.0393(11) Uani 1 1 d . . . . .
C32 C 0.2715(5) 0.7512(4) 0.6409(3) 0.0448(12) Uani 1 1 d . . . . .
H32 H 0.2946 0.6856 0.6181 0.054 Uiso 1 1 calc R . . . .
C33 C 0.1983(5) 0.8489(5) 0.6031(4) 0.0602(16) Uani 1 1 d . . . . .
H33 H 0.1708 0.8489 0.5554 0.072 Uiso 1 1 calc R . . . .
C34 C 0.1653(6) 0.9453(5) 0.6342(5) 0.0692(19) Uani 1 1 d . . . . .
H34 H 0.1149 1.0120 0.6083 0.083 Uiso 1 1 calc R . . . .
C35 C 0.2066(5) 0.9451(5) 0.7049(5) 0.071(2) Uani 1 1 d . . . . .
H35 H 0.1855 1.0122 0.7262 0.085 Uiso 1 1 calc R . . . .
C36 C 0.2791(5) 0.8452(4) 0.7437(4) 0.0540(15) Uani 1 1 d . . . . .
H36 H 0.3058 0.8443 0.7918 0.065 Uiso 1 1 calc R . . . .
C37 C 0.3509(4) 0.5245(4) 0.7492(3) 0.0316(10) Uani 1 1 d . . . . .
C38 C 0.4170(5) 0.4640(4) 0.6936(3) 0.0359(10) Uani 1 1 d . . . . .
H38 H 0.4892 0.4949 0.6562 0.043 Uiso 1 1 calc R . . . .
C39 C 0.3750(5) 0.3568(4) 0.6936(3) 0.0414(12) Uani 1 1 d . . . . .
H39 H 0.4198 0.3151 0.6559 0.050 Uiso 1 1 calc R . . . .
C40 C 0.2725(5) 0.3111(4) 0.7461(3) 0.0423(12) Uani 1 1 d . . . . .
H40 H 0.2459 0.2382 0.7452 0.051 Uiso 1 1 calc R . . . .
C41 C 0.2071(5) 0.3709(4) 0.8008(3) 0.0459(12) Uani 1 1 d . . . . .
H41 H 0.1341 0.3399 0.8373 0.055 Uiso 1 1 calc R . . . .
C42 C 0.2471(4) 0.4755(4) 0.8027(3) 0.0354(10) Uani 1 1 d . . . . .
H42 H 0.2024 0.5150 0.8417 0.042 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 H1 1.46(4) . ?
Al1 O1 1.729(3) . ?
Al1 N1 1.887(3) . ?
Al1 N2 1.887(3) . ?
O1 C30 1.407(5) . ?
N1 C1 1.342(5) . ?
N1 C6 1.450(5) . ?
N2 C4 1.342(5) . ?
N2 C18 1.449(5) . ?
C1 C2 1.489(6) . ?
C1 C3 1.397(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.403(5) . ?
C4 C5 1.510(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.406(6) . ?
C6 C11 1.406(6) . ?
C7 C8 1.387(6) . ?
C7 C12 1.524(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.362(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(6) . ?
C11 C15 1.530(6) . ?
C12 H12 1.0000 . ?
C12 C13 1.524(7) . ?
C12 C14 1.523(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.559(7) . ?
C15 C17 1.506(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.404(5) . ?
C18 C23 1.402(5) . ?
C19 C20 1.393(5) . ?
C19 C24 1.522(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(5) . ?
C23 C27 1.525(6) . ?
C24 H24 1.0000 . ?
C24 C25 1.536(6) . ?
C24 C26 1.516(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.530(7) . ?
C27 C29 1.534(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.526(6) . ?
C30 C37 1.526(6) . ?
C31 C32 1.391(7) . ?
C31 C36 1.398(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.410(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.406(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(6) . ?
C37 C42 1.382(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.401(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.351(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.373(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(6) . ?
C42 H42 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 H1 113.6(14) . . ?
O1 Al1 N1 109.06(15) . . ?
O1 Al1 N2 111.06(15) . . ?
N1 Al1 H1 114.6(14) . . ?
N2 Al1 H1 110.9(13) . . ?
N2 Al1 N1 96.38(14) . . ?
C30 O1 Al1 123.9(3) . . ?
C1 N1 Al1 121.4(3) . . ?
C1 N1 C6 120.1(3) . . ?
C6 N1 Al1 118.4(3) . . ?
C4 N2 Al1 120.5(2) . . ?
C4 N2 C18 119.4(3) . . ?
C18 N2 Al1 119.9(2) . . ?
N1 C1 C2 119.3(4) . . ?
N1 C1 C3 122.7(4) . . ?
C3 C1 C2 117.9(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3 116.6 . . ?
C1 C3 C4 126.9(4) . . ?
C4 C3 H3 116.6 . . ?
N2 C4 C3 122.5(4) . . ?
N2 C4 C5 119.5(3) . . ?
C3 C4 C5 117.9(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.2(4) . . ?
C7 C6 C11 121.3(4) . . ?
C11 C6 N1 119.2(3) . . ?
C6 C7 C12 122.6(4) . . ?
C8 C7 C6 117.7(4) . . ?
C8 C7 C12 119.7(4) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.1(4) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C6 C11 C15 122.1(4) . . ?
C10 C11 C6 118.1(4) . . ?
C10 C11 C15 119.7(4) . . ?
C7 C12 H12 108.3 . . ?
C7 C12 C14 111.1(4) . . ?
C13 C12 C7 110.9(4) . . ?
C13 C12 H12 108.3 . . ?
C13 C12 C14 109.9(4) . . ?
C14 C12 H12 108.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 108.1 . . ?
C11 C15 C16 109.9(3) . . ?
C16 C15 H15 108.1 . . ?
C17 C15 C11 111.1(4) . . ?
C17 C15 H15 108.1 . . ?
C17 C15 C16 111.5(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 117.9(3) . . ?
C23 C18 N2 120.1(3) . . ?
C23 C18 C19 121.9(3) . . ?
C18 C19 C24 121.3(3) . . ?
C20 C19 C18 117.3(4) . . ?
C20 C19 C24 121.3(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(4) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C27 122.5(3) . . ?
C22 C23 C18 118.1(4) . . ?
C22 C23 C27 119.4(4) . . ?
C19 C24 H24 106.7 . . ?
C19 C24 C25 112.8(4) . . ?
C25 C24 H24 106.7 . . ?
C26 C24 C19 113.5(4) . . ?
C26 C24 H24 106.7 . . ?
C26 C24 C25 110.0(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 108.2 . . ?
C23 C27 C28 109.8(4) . . ?
C28 C27 H27 108.2 . . ?
C29 C27 C23 111.8(4) . . ?
C29 C27 H27 108.2 . . ?
C29 C27 C28 110.6(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 H30 108.3 . . ?
O1 C30 C31 107.0(3) . . ?
O1 C30 C37 112.5(3) . . ?
C31 C30 H30 108.3 . . ?
C37 C30 H30 108.3 . . ?
C37 C30 C31 112.1(3) . . ?
C32 C31 C30 121.6(4) . . ?
C32 C31 C36 118.7(5) . . ?
C36 C31 C30 119.7(5) . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.5(5) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(6) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(6) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(5) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 120.0(6) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C30 121.1(4) . . ?
C42 C37 C30 120.5(4) . . ?
C42 C37 C38 118.4(4) . . ?
C37 C38 H38 120.6 . . ?
C37 C38 C39 118.9(4) . . ?
C39 C38 H38 120.6 . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.6(5) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.6(4) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(5) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 119.3 . . ?
C41 C42 C37 121.5(4) . . ?
C41 C42 H42 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O1 C30 C31 144.4(3) . . . . ?
Al1 O1 C30 C37 -92.0(4) . . . . ?
Al1 N1 C1 C2 173.2(3) . . . . ?
Al1 N1 C1 C3 -9.2(5) . . . . ?
Al1 N1 C6 C7 -81.2(4) . . . . ?
Al1 N1 C6 C11 92.7(4) . . . . ?
Al1 N2 C4 C3 18.5(5) . . . . ?
Al1 N2 C4 C5 -162.0(3) . . . . ?
Al1 N2 C18 C19 -90.7(4) . . . . ?
Al1 N2 C18 C23 85.0(4) . . . . ?
O1 Al1 N1 C1 142.0(3) . . . . ?
O1 Al1 N1 C6 -42.6(3) . . . . ?
O1 Al1 N2 C4 -144.8(3) . . . . ?
O1 Al1 N2 C18 41.0(3) . . . . ?
O1 C30 C31 C32 84.4(5) . . . . ?
O1 C30 C31 C36 -93.9(5) . . . . ?
O1 C30 C37 C38 -21.0(6) . . . . ?
O1 C30 C37 C42 157.4(4) . . . . ?
N1 Al1 O1 C30 146.8(3) . . . . ?
N1 Al1 N2 C4 -31.5(3) . . . . ?
N1 Al1 N2 C18 154.3(3) . . . . ?
N1 C1 C3 C4 -14.4(7) . . . . ?
N1 C6 C7 C8 172.4(4) . . . . ?
N1 C6 C7 C12 -8.8(6) . . . . ?
N1 C6 C11 C10 -172.3(4) . . . . ?
N1 C6 C11 C15 7.0(6) . . . . ?
N2 Al1 O1 C30 -108.2(3) . . . . ?
N2 Al1 N1 C1 27.0(3) . . . . ?
N2 Al1 N1 C6 -157.5(3) . . . . ?
N2 C18 C19 C20 179.0(4) . . . . ?
N2 C18 C19 C24 0.1(6) . . . . ?
N2 C18 C23 C22 -178.5(4) . . . . ?
N2 C18 C23 C27 0.7(6) . . . . ?
C1 N1 C6 C7 94.3(5) . . . . ?
C1 N1 C6 C11 -91.7(5) . . . . ?
C1 C3 C4 N2 9.1(7) . . . . ?
C1 C3 C4 C5 -170.3(4) . . . . ?
C2 C1 C3 C4 163.2(4) . . . . ?
C4 N2 C18 C19 95.0(4) . . . . ?
C4 N2 C18 C23 -89.3(5) . . . . ?
C6 N1 C1 C2 -2.2(6) . . . . ?
C6 N1 C1 C3 175.4(4) . . . . ?
C6 C7 C8 C9 0.7(7) . . . . ?
C6 C7 C12 C13 118.3(4) . . . . ?
C6 C7 C12 C14 -119.1(5) . . . . ?
C6 C11 C15 C16 118.2(4) . . . . ?
C6 C11 C15 C17 -117.9(4) . . . . ?
C7 C6 C11 C10 1.5(6) . . . . ?
C7 C6 C11 C15 -179.2(4) . . . . ?
C7 C8 C9 C10 -0.1(7) . . . . ?
C8 C7 C12 C13 -62.9(5) . . . . ?
C8 C7 C12 C14 59.7(5) . . . . ?
C8 C9 C10 C11 0.3(7) . . . . ?
C9 C10 C11 C6 -0.9(6) . . . . ?
C9 C10 C11 C15 179.8(4) . . . . ?
C10 C11 C15 C16 -62.5(5) . . . . ?
C10 C11 C15 C17 61.4(5) . . . . ?
C11 C6 C7 C8 -1.4(6) . . . . ?
C11 C6 C7 C12 177.4(4) . . . . ?
C12 C7 C8 C9 -178.1(4) . . . . ?
C18 N2 C4 C3 -167.2(4) . . . . ?
C18 N2 C4 C5 12.2(5) . . . . ?
C18 C19 C20 C21 -1.5(6) . . . . ?
C18 C19 C24 C25 157.3(4) . . . . ?
C18 C19 C24 C26 -76.7(5) . . . . ?
C18 C23 C27 C28 -109.1(5) . . . . ?
C18 C23 C27 C29 127.7(5) . . . . ?
C19 C18 C23 C22 -3.0(6) . . . . ?
C19 C18 C23 C27 176.2(4) . . . . ?
C19 C20 C21 C22 -0.8(7) . . . . ?
C20 C19 C24 C25 -21.6(6) . . . . ?
C20 C19 C24 C26 104.4(5) . . . . ?
C20 C21 C22 C23 1.2(7) . . . . ?
C21 C22 C23 C18 0.7(7) . . . . ?
C21 C22 C23 C27 -178.6(4) . . . . ?
C22 C23 C27 C28 70.1(5) . . . . ?
C22 C23 C27 C29 -53.1(6) . . . . ?
C23 C18 C19 C20 3.4(6) . . . . ?
C23 C18 C19 C24 -175.5(4) . . . . ?
C24 C19 C20 C21 177.4(4) . . . . ?
C30 C31 C32 C33 -179.3(4) . . . . ?
C30 C31 C36 C35 178.3(4) . . . . ?
C30 C37 C38 C39 178.9(4) . . . . ?
C30 C37 C42 C41 -179.8(4) . . . . ?
C31 C30 C37 C38 99.7(5) . . . . ?
C31 C30 C37 C42 -81.9(5) . . . . ?
C31 C32 C33 C34 0.9(8) . . . . ?
C32 C31 C36 C35 0.0(7) . . . . ?
C32 C33 C34 C35 0.2(9) . . . . ?
C33 C34 C35 C36 -1.2(9) . . . . ?
C34 C35 C36 C31 1.1(8) . . . . ?
C36 C31 C32 C33 -1.0(7) . . . . ?
C37 C30 C31 C32 -39.5(6) . . . . ?
C37 C30 C31 C36 142.2(4) . . . . ?
C37 C38 C39 C40 0.1(7) . . . . ?
C38 C37 C42 C41 -1.4(7) . . . . ?
C38 C39 C40 C41 0.2(7) . . . . ?
C39 C40 C41 C42 -1.0(7) . . . . ?
C40 C41 C42 C37 1.6(7) . . . . ?
C42 C37 C38 C39 0.5(6) . . . . ?

# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.001 0.000 332 87 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?










####################################################################### 
# 
# 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_lk08_0m
_database_code_depnum_ccdc_archive 'CCDC 1548235'
_audit_update_record             
;
2017-05-05 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
_audit_creation_date             2016-08-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C43 H55 Al N2 O2'
_chemical_formula_sum            'C43 H55 Al N2 O2'
_chemical_formula_weight         658.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.513(5)
_cell_length_b                   9.348(2)
_cell_length_c                   22.483(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.259(3)
_cell_angle_gamma                90
_cell_volume                     3887.7(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6133
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0948 before and 0.0484 after correction.
The Ratio of minimum to maximum transmission is 0.9236.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37041
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.084
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5021
_reflns_number_total             6839
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         6839
_refine_ls_number_restraints     429
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+1.9425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1095
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38B-C39B
 1.4 with sigma of 0.001
 C39B-C40B
 1.4 with sigma of 0.001
 C40B-C41B
 1.4 with sigma of 0.001
 C41B-C42B
 1.4 with sigma of 0.001
 C42B-C43B
 1.4 with sigma of 0.001
 C43B-C38B
 1.4 with sigma of 0.001
3. Restrained planarity
 C38B, C39B, C40B, C41B, C42B, C43B
 with sigma of 0.1
4. Rigid bond restraints
 C38B, C39B, C40B, C41B, C42B, C43B, C38, C39, C40, C41, C42, C43
 with sigma for 1-2 distances of 0.03 and sigma for 1-3 distances of 0.03
5. Uiso/Uaniso restraints and constraints
C38B \\sim C39B \\sim C40B \\sim C41B \\sim C42B \\sim C43B \\sim C38 \\sim C39
\\sim C40 \\sim C41 \\sim C42 \\sim C43: within 6A with sigma of 0.03 and sigma
for terminal atoms of 0.03
Uanis(O2) = Uanis(O2B)
6. Others
 Sof(O2B)=Sof(C37B)=Sof(H37C)=Sof(H37D)=Sof(C38B)=Sof(H38B)=Sof(C39B)=
 Sof(H39B)=Sof(C40B)=Sof(H40B)=Sof(C41B)=Sof(H41B)=Sof(C42B)=Sof(H42B)=
 Sof(C43B)=1-FVAR(1)
 Sof(O2)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(C39)=Sof(H39)=Sof(C40)=
 Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
7.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C37(H37A,H37B), C37B(H37C,H37D)
7.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C3(H3), C8(H8), C9(H9),
 C10(H10), C20(H20), C21(H21), C22(H22), C39(H39), C40(H40), C41(H41), C42(H42),
  C43(H43), C38B(H38B), C39B(H39B), C40B(H40B), C41B(H41B), C42B(H42B)
7.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C31 C 0.38376(10) 0.7257(2) 0.35075(9) 0.0365(5) Uani 1 1 d . . . . .
C32 C 0.41941(11) 0.6022(2) 0.36698(9) 0.0406(5) Uani 1 1 d . . . . .
H32 H 0.4169 0.5214 0.3414 0.049 Uiso 1 1 calc R . . . .
C33 C 0.45907(14) 0.5944(3) 0.42037(10) 0.0565(7) Uani 1 1 d . . . . .
H33 H 0.4842 0.5090 0.4310 0.068 Uiso 1 1 calc R . . . .
C34 C 0.46201(16) 0.7105(3) 0.45805(11) 0.0690(8) Uani 1 1 d . . . . .
H34 H 0.4888 0.7051 0.4949 0.083 Uiso 1 1 calc R . . . .
C35 C 0.42617(16) 0.8335(3) 0.44228(12) 0.0679(8) Uani 1 1 d . . . . .
H35 H 0.4282 0.9137 0.4682 0.081 Uiso 1 1 calc R . . . .
C36 C 0.38717(13) 0.8414(3) 0.38887(12) 0.0546(6) Uani 1 1 d . . . . .
H36 H 0.3624 0.9272 0.3782 0.065 Uiso 1 1 calc R . . . .
Al1 Al 0.23368(3) 0.53303(6) 0.27090(2) 0.02696(15) Uani 1 1 d . . . . .
O1 O 0.31709(7) 0.60994(15) 0.26817(6) 0.0387(4) Uani 1 1 d . . . . .
N1 N 0.24814(8) 0.33538(16) 0.28134(6) 0.0269(4) Uani 1 1 d . . . . .
N2 N 0.18338(7) 0.52351(16) 0.19630(6) 0.0252(3) Uani 1 1 d . . . . .
C1 C 0.20833(10) 0.2370(2) 0.25134(9) 0.0309(4) Uani 1 1 d . . . . .
C2 C 0.21597(11) 0.0809(2) 0.26667(10) 0.0438(6) Uani 1 1 d . . . . .
H2A H 0.2566 0.0403 0.2458 0.066 Uiso 1 1 calc GR . . . .
H2B H 0.1714 0.0304 0.2545 0.066 Uiso 1 1 calc GR . . . .
H2C H 0.2248 0.0705 0.3097 0.066 Uiso 1 1 calc GR . . . .
C3 C 0.16055(10) 0.2718(2) 0.20441(9) 0.0323(5) Uani 1 1 d . . . . .
H3 H 0.1299 0.1968 0.1900 0.039 Uiso 1 1 calc R . . . .
C4 C 0.15205(9) 0.4041(2) 0.17574(8) 0.0289(4) Uani 1 1 d . . . . .
C5 C 0.10598(11) 0.4052(2) 0.11912(9) 0.0401(5) Uani 1 1 d . . . . .
H5A H 0.0549 0.3985 0.1287 0.060 Uiso 1 1 calc GR . . . .
H5B H 0.1189 0.3235 0.0943 0.060 Uiso 1 1 calc GR . . . .
H5C H 0.1142 0.4943 0.0974 0.060 Uiso 1 1 calc GR . . . .
C6 C 0.30949(10) 0.2873(2) 0.31832(8) 0.0285(4) Uani 1 1 d . . . . .
C7 C 0.37263(10) 0.2463(2) 0.29013(9) 0.0316(4) Uani 1 1 d . . . . .
C8 C 0.43168(11) 0.2032(2) 0.32643(10) 0.0399(5) Uani 1 1 d . . . . .
H8 H 0.4750 0.1740 0.3087 0.048 Uiso 1 1 calc R . . . .
C9 C 0.42822(11) 0.2024(2) 0.38738(10) 0.0424(5) Uani 1 1 d . . . . .
H9 H 0.4689 0.1720 0.4112 0.051 Uiso 1 1 calc R . . . .
C10 C 0.36644(11) 0.2452(2) 0.41414(9) 0.0388(5) Uani 1 1 d . . . . .
H10 H 0.3649 0.2444 0.4563 0.047 Uiso 1 1 calc R . . . .
C11 C 0.30586(10) 0.2898(2) 0.38023(9) 0.0335(5) Uani 1 1 d . . . . .
C12 C 0.37988(10) 0.2501(2) 0.22296(9) 0.0369(5) Uani 1 1 d . . . . .
H12 H 0.3323 0.2810 0.2046 0.044 Uiso 1 1 calc R . . . .
C13 C 0.43651(12) 0.3601(3) 0.20616(10) 0.0483(6) Uani 1 1 d . . . . .
H13A H 0.4228 0.4546 0.2209 0.072 Uiso 1 1 calc GR . . . .
H13B H 0.4395 0.3634 0.1628 0.072 Uiso 1 1 calc GR . . . .
H13C H 0.4837 0.3330 0.2241 0.072 Uiso 1 1 calc GR . . . .
C14 C 0.39777(14) 0.1032(3) 0.19767(11) 0.0575(7) Uani 1 1 d . . . . .
H14A H 0.4446 0.0710 0.2146 0.086 Uiso 1 1 calc GR . . . .
H14B H 0.4001 0.1097 0.1543 0.086 Uiso 1 1 calc GR . . . .
H14C H 0.3602 0.0347 0.2079 0.086 Uiso 1 1 calc GR . . . .
C15 C 0.23885(11) 0.3383(3) 0.41133(9) 0.0459(6) Uani 1 1 d . . . . .
H15 H 0.2083 0.3933 0.3816 0.055 Uiso 1 1 calc R . . . .
C16 C 0.19454(14) 0.2104(4) 0.43067(13) 0.0784(9) Uani 1 1 d . . . . .
H16A H 0.1809 0.1520 0.3958 0.118 Uiso 1 1 calc GR . . . .
H16B H 0.1508 0.2441 0.4495 0.118 Uiso 1 1 calc GR . . . .
H16C H 0.2234 0.1526 0.4592 0.118 Uiso 1 1 calc GR . . . .
C17 C 0.25641(16) 0.4380(3) 0.46350(11) 0.0738(9) Uani 1 1 d . . . . .
H17A H 0.2786 0.3830 0.4965 0.111 Uiso 1 1 calc GR . . . .
H17B H 0.2118 0.4828 0.4764 0.111 Uiso 1 1 calc GR . . . .
H17C H 0.2901 0.5122 0.4511 0.111 Uiso 1 1 calc GR . . . .
C18 C 0.17619(10) 0.6566(2) 0.16326(8) 0.0271(4) Uani 1 1 d . . . . .
C19 C 0.11489(10) 0.7428(2) 0.16938(8) 0.0293(4) Uani 1 1 d . . . . .
C20 C 0.11250(11) 0.8727(2) 0.13933(9) 0.0382(5) Uani 1 1 d . . . . .
H20 H 0.0717 0.9332 0.1431 0.046 Uiso 1 1 calc R . . . .
C21 C 0.16771(12) 0.9161(2) 0.10421(10) 0.0462(6) Uani 1 1 d . . . . .
H21 H 0.1647 1.0051 0.0839 0.055 Uiso 1 1 calc R . . . .
C22 C 0.22723(12) 0.8295(2) 0.09872(9) 0.0436(5) Uani 1 1 d . . . . .
H22 H 0.2651 0.8597 0.0743 0.052 Uiso 1 1 calc R . . . .
C23 C 0.23318(10) 0.6990(2) 0.12796(8) 0.0327(5) Uani 1 1 d . . . . .
C24 C 0.05174(10) 0.7020(2) 0.20676(9) 0.0335(5) Uani 1 1 d . . . . .
H24 H 0.0629 0.6077 0.2260 0.040 Uiso 1 1 calc R . . . .
C25 C 0.04033(11) 0.8116(2) 0.25589(9) 0.0434(5) Uani 1 1 d . . . . .
H25A H 0.0850 0.8217 0.2804 0.065 Uiso 1 1 calc GR . . . .
H25B H 0.0013 0.7793 0.2808 0.065 Uiso 1 1 calc GR . . . .
H25C H 0.0274 0.9041 0.2380 0.065 Uiso 1 1 calc GR . . . .
C26 C -0.01847(11) 0.6856(3) 0.16837(10) 0.0478(6) Uani 1 1 d . . . . .
H26A H -0.0311 0.7776 0.1498 0.072 Uiso 1 1 calc GR . . . .
H26B H -0.0576 0.6550 0.1935 0.072 Uiso 1 1 calc GR . . . .
H26C H -0.0114 0.6139 0.1373 0.072 Uiso 1 1 calc GR . . . .
C27 C 0.29872(11) 0.6039(2) 0.11969(9) 0.0408(5) Uani 1 1 d . . . . .
H27 H 0.3028 0.5377 0.1546 0.049 Uiso 1 1 calc R . . . .
C28 C 0.28884(14) 0.5123(3) 0.06384(12) 0.0707(8) Uani 1 1 d . . . . .
H28A H 0.2456 0.4528 0.0669 0.106 Uiso 1 1 calc GR . . . .
H28B H 0.3312 0.4508 0.0599 0.106 Uiso 1 1 calc GR . . . .
H28C H 0.2834 0.5745 0.0288 0.106 Uiso 1 1 calc GR . . . .
C29 C 0.36937(12) 0.6874(3) 0.11772(11) 0.0580(7) Uani 1 1 d . . . . .
H29A H 0.3683 0.7488 0.0824 0.087 Uiso 1 1 calc GR . . . .
H29B H 0.4099 0.6204 0.1160 0.087 Uiso 1 1 calc GR . . . .
H29C H 0.3753 0.7467 0.1535 0.087 Uiso 1 1 calc GR . . . .
C30 C 0.34515(13) 0.7390(2) 0.29028(11) 0.0506(6) Uani 1 1 d . . . . .
H30A H 0.3051 0.8086 0.2932 0.061 Uiso 1 1 calc R . . . .
H30B H 0.3794 0.7776 0.2616 0.061 Uiso 1 1 calc R . . . .
O2 O 0.1772(7) 0.6105(16) 0.3179(4) 0.0365(11) Uani 0.841(4) 1 d . . P A 1
C37 C 0.18802(13) 0.7136(3) 0.36302(10) 0.0367(7) Uani 0.841(4) 1 d . . P A 1
H37A H 0.1931 0.8089 0.3445 0.044 Uiso 0.841(4) 1 calc R . P A 1
H37B H 0.2337 0.6922 0.3857 0.044 Uiso 0.841(4) 1 calc R . P A 1
C38 C 0.12738(15) 0.7181(3) 0.40507(12) 0.0319(7) Uani 0.841(4) 1 d . U P A 1
C39 C 0.1242(2) 0.8271(4) 0.44684(17) 0.0592(10) Uani 0.841(4) 1 d . U P A 1
H39 H 0.1607 0.8987 0.4485 0.071 Uiso 0.841(4) 1 calc R . P A 1
C40 C 0.0686(3) 0.8326(5) 0.48613(19) 0.0711(13) Uani 0.841(4) 1 d . U P A 1
H40 H 0.0671 0.9088 0.5140 0.085 Uiso 0.841(4) 1 calc R . P A 1
C41 C 0.0163(3) 0.7320(6) 0.4857(2) 0.0570(13) Uani 0.841(4) 1 d . U P A 1
H41 H -0.0212 0.7356 0.5133 0.068 Uiso 0.841(4) 1 calc R . P A 1
C42 C 0.0187(3) 0.6262(5) 0.4450(2) 0.0459(11) Uani 0.841(4) 1 d . U P A 1
H42 H -0.0180 0.5550 0.4443 0.055 Uiso 0.841(4) 1 calc R . P A 1
C43 C 0.0730(2) 0.6177(4) 0.4041(2) 0.0384(8) Uani 0.841(4) 1 d . U P A 1
H43 H 0.0725 0.5428 0.3755 0.046 Uiso 0.841(4) 1 calc R . P A 1
O2B O 0.173(4) 0.611(9) 0.327(2) 0.0365(11) Uani 0.159(4) 1 d . . P A 2
C37B C 0.1048(8) 0.5683(15) 0.3517(6) 0.047(4) Uani 0.159(4) 1 d . . P A 2
H37C H 0.1077 0.4670 0.3643 0.056 Uiso 0.159(4) 1 calc R . P A 2
H37D H 0.0657 0.5768 0.3205 0.056 Uiso 0.159(4) 1 calc R . P A 2
C38B C 0.1161(9) 0.7957(17) 0.4155(7) 0.045(3) Uani 0.159(4) 1 d D U P A 2
H38B H 0.1538 0.8309 0.3921 0.054 Uiso 0.159(4) 1 calc R . P A 2
C39B C 0.0901(8) 0.8800(18) 0.4615(6) 0.045(4) Uani 0.159(4) 1 d D U P A 2
H39B H 0.1098 0.9720 0.4699 0.054 Uiso 0.159(4) 1 calc R . P A 2
C40B C 0.0341(8) 0.8244(18) 0.4946(8) 0.043(4) Uani 0.159(4) 1 d D U P A 2
H40B H 0.0136 0.8798 0.5251 0.051 Uiso 0.159(4) 1 calc R . P A 2
C41B C 0.0086(16) 0.6861(19) 0.4822(12) 0.041(4) Uani 0.159(4) 1 d D U P A 2
H41B H -0.0254 0.6467 0.5081 0.049 Uiso 0.159(4) 1 calc R . P A 2
C42B C 0.0294(13) 0.602(3) 0.4344(11) 0.046(4) Uani 0.159(4) 1 d D U P A 2
H42B H 0.0067 0.5137 0.4237 0.055 Uiso 0.159(4) 1 calc R . P A 2
C43B C 0.0870(13) 0.6598(18) 0.4039(12) 0.044(4) Uani 0.159(4) 1 d D U P A 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
C31 C32 1.372(3) . ?
C31 C36 1.380(3) . ?
C31 C30 1.516(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.367(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(4) . ?
C36 H36 0.9500 . ?
Al1 O1 1.7066(14) . ?
Al1 N1 1.8803(17) . ?
Al1 N2 1.8882(15) . ?
Al1 O2 1.680(10) . ?
Al1 O2B 1.86(6) . ?
O1 C30 1.397(2) . ?
N1 C1 1.344(2) . ?
N1 C6 1.452(2) . ?
N2 C4 1.332(2) . ?
N2 C18 1.452(2) . ?
C1 C2 1.504(3) . ?
C1 C3 1.388(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.401(3) . ?
C4 C5 1.504(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.405(3) . ?
C6 C11 1.396(3) . ?
C7 C8 1.398(3) . ?
C7 C12 1.522(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(3) . ?
C11 C15 1.517(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.526(3) . ?
C12 C14 1.528(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.524(4) . ?
C15 C17 1.523(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.403(3) . ?
C18 C23 1.402(3) . ?
C19 C20 1.390(3) . ?
C19 C24 1.515(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C23 C27 1.521(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.527(3) . ?
C24 C26 1.539(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.525(3) . ?
C27 C29 1.525(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
O2 C37 1.407(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.497(4) . ?
C38 C39 1.389(4) . ?
C38 C43 1.376(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.349(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.348(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(5) . ?
C43 H43 0.9500 . ?
O2B C37B 1.46(7) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C43B 1.50(3) . ?
C38B H38B 0.9500 . ?
C38B C39B 1.4000(11) . ?
C38B C43B 1.4000(11) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.4000(11) . ?
C40B H40B 0.9500 . ?
C40B C41B 1.4000(11) . ?
C41B H41B 0.9500 . ?
C41B C42B 1.4000(11) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.4000(11) . ?

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
C32 C31 C36 119.0(2) . . ?
C32 C31 C30 120.83(19) . . ?
C36 C31 C30 120.1(2) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.5(2) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(2) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(2) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.6(2) . . ?
C35 C36 H36 119.7 . . ?
O1 Al1 N1 107.09(7) . . ?
O1 Al1 N2 113.77(7) . . ?
O1 Al1 O2B 115(3) . . ?
N1 Al1 N2 97.32(7) . . ?
O2 Al1 O1 115.3(5) . . ?
O2 Al1 N1 115.7(5) . . ?
O2 Al1 N2 106.4(4) . . ?
O2B Al1 N1 113(2) . . ?
O2B Al1 N2 109(2) . . ?
C30 O1 Al1 132.47(15) . . ?
C1 N1 Al1 122.51(12) . . ?
C1 N1 C6 118.47(15) . . ?
C6 N1 Al1 118.68(12) . . ?
C4 N2 Al1 122.72(13) . . ?
C4 N2 C18 120.68(15) . . ?
C18 N2 Al1 116.49(11) . . ?
N1 C1 C2 120.27(17) . . ?
N1 C1 C3 122.79(18) . . ?
C3 C1 C2 116.91(17) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3 116.1 . . ?
C1 C3 C4 127.82(18) . . ?
C4 C3 H3 116.1 . . ?
N2 C4 C3 122.72(17) . . ?
N2 C4 C5 120.84(17) . . ?
C3 C4 C5 116.44(17) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 118.17(16) . . ?
C11 C6 N1 119.88(16) . . ?
C11 C6 C7 121.87(17) . . ?
C6 C7 C12 123.30(17) . . ?
C8 C7 C6 117.44(18) . . ?
C8 C7 C12 119.25(18) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.18(19) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.51(19) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.89(19) . . ?
C11 C10 H10 119.6 . . ?
C6 C11 C15 122.46(17) . . ?
C10 C11 C6 118.08(18) . . ?
C10 C11 C15 119.46(18) . . ?
C7 C12 H12 107.8 . . ?
C7 C12 C13 110.47(17) . . ?
C7 C12 C14 112.17(18) . . ?
C13 C12 H12 107.8 . . ?
C13 C12 C14 110.63(18) . . ?
C14 C12 H12 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.3 . . ?
C11 C15 C16 110.8(2) . . ?
C11 C15 C17 112.61(19) . . ?
C16 C15 H15 107.3 . . ?
C17 C15 H15 107.3 . . ?
C17 C15 C16 111.2(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 119.99(16) . . ?
C23 C18 N2 118.40(16) . . ?
C23 C18 C19 121.54(17) . . ?
C18 C19 C24 123.71(17) . . ?
C20 C19 C18 117.68(17) . . ?
C20 C19 C24 118.61(17) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.7(2) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.5(2) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.5(2) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C27 121.73(18) . . ?
C22 C23 C18 117.96(19) . . ?
C22 C23 C27 120.28(18) . . ?
C19 C24 H24 108.1 . . ?
C19 C24 C25 111.37(16) . . ?
C19 C24 C26 111.52(17) . . ?
C25 C24 H24 108.1 . . ?
C25 C24 C26 109.55(17) . . ?
C26 C24 H24 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.5 . . ?
C23 C27 C28 110.99(18) . . ?
C23 C27 C29 113.19(19) . . ?
C28 C27 H27 107.5 . . ?
C28 C27 C29 109.79(19) . . ?
C29 C27 H27 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
O1 C30 C31 113.82(17) . . ?
O1 C30 H30A 108.8 . . ?
O1 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C37 O2 Al1 132.4(10) . . ?
O2 C37 H37A 109.1 . . ?
O2 C37 H37B 109.1 . . ?
O2 C37 C38 112.7(5) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C39 C38 C37 120.0(3) . . ?
C43 C38 C37 122.5(3) . . ?
C43 C38 C39 117.5(3) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.4(4) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 120.8 . . ?
C42 C41 C40 118.3(5) . . ?
C42 C41 H41 120.8 . . ?
C41 C42 H42 118.9 . . ?
C41 C42 C43 122.2(5) . . ?
C43 C42 H42 118.9 . . ?
C38 C43 C42 119.9(5) . . ?
C38 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C37B O2B Al1 135(5) . . ?
O2B C37B H37C 109.3 . . ?
O2B C37B H37D 109.3 . . ?
O2B C37B C43B 111(3) . . ?
H37C C37B H37D 108.0 . . ?
C43B C37B H37C 109.3 . . ?
C43B C37B H37D 109.3 . . ?
C39B C38B H38B 119.7 . . ?
C39B C38B C43B 120.5(16) . . ?
C43B C38B H38B 119.7 . . ?
C38B C39B H39B 121.1 . . ?
C38B C39B C40B 117.8(15) . . ?
C40B C39B H39B 121.1 . . ?
C39B C40B H40B 120.4 . . ?
C41B C40B C39B 119(2) . . ?
C41B C40B H40B 120.4 . . ?
C40B C41B H41B 117.5 . . ?
C42B C41B C40B 125(3) . . ?
C42B C41B H41B 117.5 . . ?
C41B C42B H42B 123.4 . . ?
C41B C42B C43B 113(3) . . ?
C43B C42B H42B 123.4 . . ?
C38B C43B C37B 124.6(19) . . ?
C38B C43B C42B 124(2) . . ?
C42B C43B C37B 110.9(15) . . ?

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
C31 C32 C33 C34 1.0(4) . . . . ?
C32 C31 C36 C35 0.4(3) . . . . ?
C32 C31 C30 O1 31.4(3) . . . . ?
C32 C33 C34 C35 -0.6(4) . . . . ?
C33 C34 C35 C36 0.1(4) . . . . ?
C34 C35 C36 C31 0.0(4) . . . . ?
C36 C31 C32 C33 -0.9(3) . . . . ?
C36 C31 C30 O1 -152.6(2) . . . . ?
Al1 O1 C30 C31 94.7(2) . . . . ?
Al1 N1 C1 C2 -172.56(14) . . . . ?
Al1 N1 C1 C3 9.4(3) . . . . ?
Al1 N1 C6 C7 -97.57(18) . . . . ?
Al1 N1 C6 C11 79.15(19) . . . . ?
Al1 N2 C4 C3 -7.4(3) . . . . ?
Al1 N2 C4 C5 173.50(14) . . . . ?
Al1 N2 C18 C19 -92.63(17) . . . . ?
Al1 N2 C18 C23 84.29(18) . . . . ?
Al1 O2 C37 C38 -162.8(9) . . . . ?
Al1 O2B C37B C43B 170(5) . . . . ?
O1 Al1 N1 C1 -137.22(14) . . . . ?
O1 Al1 N1 C6 36.01(15) . . . . ?
O1 Al1 N2 C4 130.96(14) . . . . ?
O1 Al1 N2 C18 -52.88(14) . . . . ?
O1 Al1 O2 C37 -11.6(13) . . . . ?
O1 Al1 O2B C37B -168(5) . . . . ?
N1 Al1 O1 C30 -142.11(17) . . . . ?
N1 Al1 N2 C4 18.60(15) . . . . ?
N1 Al1 N2 C18 -165.24(12) . . . . ?
N1 Al1 O2 C37 114.4(11) . . . . ?
N1 Al1 O2B C37B -45(7) . . . . ?
N1 C1 C3 C4 8.9(3) . . . . ?
N1 C6 C7 C8 178.67(17) . . . . ?
N1 C6 C7 C12 0.1(3) . . . . ?
N1 C6 C11 C10 -178.83(17) . . . . ?
N1 C6 C11 C15 1.4(3) . . . . ?
N2 Al1 O1 C30 111.56(17) . . . . ?
N2 Al1 N1 C1 -19.53(15) . . . . ?
N2 Al1 N1 C6 153.70(13) . . . . ?
N2 Al1 O2 C37 -138.8(10) . . . . ?
N2 Al1 O2B C37B 62(7) . . . . ?
N2 C18 C19 C20 176.55(16) . . . . ?
N2 C18 C19 C24 -3.4(3) . . . . ?
N2 C18 C23 C22 -177.10(17) . . . . ?
N2 C18 C23 C27 5.0(3) . . . . ?
C1 N1 C6 C7 75.9(2) . . . . ?
C1 N1 C6 C11 -107.3(2) . . . . ?
C1 C3 C4 N2 -10.0(3) . . . . ?
C1 C3 C4 C5 169.16(19) . . . . ?
C2 C1 C3 C4 -169.24(19) . . . . ?
C4 N2 C18 C19 83.6(2) . . . . ?
C4 N2 C18 C23 -99.5(2) . . . . ?
C6 N1 C1 C2 14.2(3) . . . . ?
C6 N1 C1 C3 -163.86(17) . . . . ?
C6 C7 C8 C9 -0.6(3) . . . . ?
C6 C7 C12 C13 114.8(2) . . . . ?
C6 C7 C12 C14 -121.3(2) . . . . ?
C6 C11 C15 C16 99.4(2) . . . . ?
C6 C11 C15 C17 -135.4(2) . . . . ?
C7 C6 C11 C10 -2.2(3) . . . . ?
C7 C6 C11 C15 177.98(19) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C8 C7 C12 C13 -63.8(2) . . . . ?
C8 C7 C12 C14 60.1(3) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C9 C10 C11 C6 1.1(3) . . . . ?
C9 C10 C11 C15 -179.1(2) . . . . ?
C10 C11 C15 C16 -80.4(3) . . . . ?
C10 C11 C15 C17 44.8(3) . . . . ?
C11 C6 C7 C8 2.0(3) . . . . ?
C11 C6 C7 C12 -176.54(18) . . . . ?
C12 C7 C8 C9 177.99(19) . . . . ?
C18 N2 C4 C3 176.59(17) . . . . ?
C18 N2 C4 C5 -2.5(3) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C18 C19 C24 C25 120.2(2) . . . . ?
C18 C19 C24 C26 -117.1(2) . . . . ?
C18 C23 C27 C28 93.7(2) . . . . ?
C18 C23 C27 C29 -142.4(2) . . . . ?
C19 C18 C23 C22 -0.2(3) . . . . ?
C19 C18 C23 C27 -178.13(17) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C20 C19 C24 C25 -59.8(2) . . . . ?
C20 C19 C24 C26 63.0(2) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C21 C22 C23 C18 0.5(3) . . . . ?
C21 C22 C23 C27 178.4(2) . . . . ?
C22 C23 C27 C28 -84.2(3) . . . . ?
C22 C23 C27 C29 39.8(3) . . . . ?
C23 C18 C19 C20 -0.3(3) . . . . ?
C23 C18 C19 C24 179.81(17) . . . . ?
C24 C19 C20 C21 -179.51(19) . . . . ?
C30 C31 C32 C33 175.1(2) . . . . ?
C30 C31 C36 C35 -175.7(2) . . . . ?
O2 Al1 O1 C30 -11.8(5) . . . . ?
O2 Al1 N1 C1 92.7(5) . . . . ?
O2 Al1 N1 C6 -94.1(5) . . . . ?
O2 Al1 N2 C4 -101.0(5) . . . . ?
O2 Al1 N2 C18 75.2(5) . . . . ?
O2 C37 C38 C39 -170.7(6) . . . . ?
O2 C37 C38 C43 8.8(7) . . . . ?
C37 C38 C39 C40 -179.9(3) . . . . ?
C37 C38 C43 C42 178.9(4) . . . . ?
C38 C39 C40 C41 0.8(6) . . . . ?
C39 C38 C43 C42 -1.6(5) . . . . ?
C39 C40 C41 C42 -1.2(8) . . . . ?
C40 C41 C42 C43 0.2(8) . . . . ?
C41 C42 C43 C38 1.2(7) . . . . ?
C43 C38 C39 C40 0.6(5) . . . . ?
O2B Al1 O1 C30 -16(3) . . . . ?
O2B Al1 N1 C1 95(3) . . . . ?
O2B Al1 N1 C6 -92(3) . . . . ?
O2B Al1 N2 C4 -99(3) . . . . ?
O2B Al1 N2 C18 78(3) . . . . ?
O2B C37B C43B C38B 21(4) . . . . ?
O2B C37B C43B C42B -168(4) . . . . ?
C38B C39B C40B C41B 2.5(19) . . . . ?
C39B C38B C43B C37B 172.6(18) . . . . ?
C39B C38B C43B C42B 3(3) . . . . ?
C39B C40B C41B C42B -7(4) . . . . ?
C40B C41B C42B C43B 9(4) . . . . ?
C41B C42B C43B C37B -178(2) . . . . ?
C41B C42B C43B C38B -7(4) . . . . ?
C43B C38B C39B C40B -0.6(17) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2016_08_16_at266_nacalomes_0ma_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1548234'
_audit_update_record             
;
2017-05-05 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
_audit_creation_date             2016-09-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H53 Al N2 O'
_chemical_formula_sum            'C38 H53 Al N2 O'
_chemical_formula_weight         580.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.120(3)
_cell_length_b                   14.739(3)
_cell_length_c                   22.976(4)
_cell_angle_alpha                90.781(2)
_cell_angle_beta                 94.755(2)
_cell_angle_gamma                108.004(2)
_cell_volume                     3886.5(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6840
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      23.79
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0732 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.8975.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.993
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            48994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.417
_diffrn_reflns_theta_min         1.454
_diffrn_ambient_temperature      125.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11196
_reflns_number_total             19018
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         19018
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0711
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0960P)²+0.4942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.2030
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C50(H50), C53(H53), C62(H62), C65(H65), C12(H12), C15(H15), C24(H24), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C46(H46), C47(H47), C48(H48), C58(H58), C59(H59), C60(H60),
 C70(H70), C72(H72), C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21),
 C22(H22), C32(H32), C34(H34)
2.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al2 Al 0.03808(6) 0.43398(5) 0.79150(3) 0.01903(16) Uani 1 1 d . . . . .
H2 H -0.0106(19) 0.5163(16) 0.7796(9) 0.021(6) Uiso 1 1 d . . . . .
O2 O 0.16467(14) 0.45743(11) 0.83569(7) 0.0302(4) Uani 1 1 d . . . . .
N3 N 0.05025(16) 0.37466(13) 0.72008(8) 0.0198(4) Uani 1 1 d . . . . .
N4 N -0.07259(16) 0.32830(13) 0.82046(8) 0.0214(4) Uani 1 1 d . . . . .
C39 C 0.0275(2) 0.27953(16) 0.71483(10) 0.0224(5) Uani 1 1 d . . . . .
C40 C 0.0581(2) 0.23512(18) 0.66143(10) 0.0303(6) Uani 1 1 d . . . . .
H40A H 0.023772 0.256514 0.626200 0.046 Uiso 1 1 calc GR . . . .
H40B H 0.027475 0.165409 0.662469 0.046 Uiso 1 1 calc GR . . . .
H40C H 0.143012 0.254580 0.660936 0.046 Uiso 1 1 calc GR . . . .
C41 C -0.0287(2) 0.21791(16) 0.75583(10) 0.0247(5) Uani 1 1 d . . . . .
H41 H -0.029207 0.153576 0.751524 0.030 Uiso 1 1 calc R . . . .
C42 C -0.0846(2) 0.23873(16) 0.80272(10) 0.0230(5) Uani 1 1 d . . . . .
C43 C -0.1634(2) 0.15612(17) 0.83170(11) 0.0344(6) Uani 1 1 d . . . . .
H43A H -0.140104 0.161045 0.873783 0.052 Uiso 1 1 calc GR . . . .
H43B H -0.157726 0.096231 0.815201 0.052 Uiso 1 1 calc GR . . . .
H43C H -0.243986 0.157062 0.825050 0.052 Uiso 1 1 calc GR . . . .
C44 C 0.0895(2) 0.42950(16) 0.67003(10) 0.0235(5) Uani 1 1 d . . . . .
C45 C 0.2084(2) 0.46300(18) 0.66211(11) 0.0301(6) Uani 1 1 d . . . . .
C46 C 0.2416(2) 0.51237(19) 0.61188(11) 0.0369(6) Uani 1 1 d . . . . .
H46 H 0.321917 0.535442 0.605656 0.044 Uiso 1 1 calc R . . . .
C47 C 0.1607(3) 0.52836(18) 0.57115(11) 0.0374(7) Uani 1 1 d . . . . .
H47 H 0.184918 0.560326 0.536576 0.045 Uiso 1 1 calc R . . . .
C48 C 0.0444(3) 0.49793(18) 0.58058(11) 0.0355(6) Uani 1 1 d . . . . .
H48 H -0.010681 0.510676 0.552665 0.043 Uiso 1 1 calc R . . . .
C49 C 0.0061(2) 0.44920(17) 0.62981(10) 0.0280(5) Uani 1 1 d . . . . .
C50 C 0.3005(2) 0.4490(2) 0.70647(12) 0.0400(7) Uani 1 1 d . . . . .
H50 H 0.259804 0.408241 0.737536 0.048 Uiso 1 1 calc R . . . .
C51 C 0.3743(3) 0.5437(2) 0.73523(13) 0.0532(9) Uani 1 1 d . . . . .
H51A H 0.417875 0.584098 0.705952 0.080 Uiso 1 1 calc GR . . . .
H51B H 0.429056 0.532807 0.766109 0.080 Uiso 1 1 calc GR . . . .
H51C H 0.323890 0.575671 0.752243 0.080 Uiso 1 1 calc GR . . . .
C52 C 0.3785(3) 0.3972(3) 0.67924(16) 0.0601(9) Uani 1 1 d . . . . .
H52A H 0.329263 0.338063 0.658630 0.090 Uiso 1 1 calc GR . . . .
H52B H 0.429731 0.382052 0.710246 0.090 Uiso 1 1 calc GR . . . .
H52C H 0.425739 0.438764 0.651609 0.090 Uiso 1 1 calc GR . . . .
C53 C -0.1225(2) 0.4182(2) 0.63895(11) 0.0389(7) Uani 1 1 d . . . . .
H53 H -0.129683 0.402634 0.680966 0.047 Uiso 1 1 calc R . . . .
C54 C -0.1762(3) 0.4979(3) 0.62712(18) 0.0713(11) Uani 1 1 d . . . . .
H54A H -0.134530 0.553823 0.652715 0.107 Uiso 1 1 calc GR . . . .
H54B H -0.258417 0.475886 0.634856 0.107 Uiso 1 1 calc GR . . . .
H54C H -0.170195 0.515176 0.586206 0.107 Uiso 1 1 calc GR . . . .
C55 C -0.1913(3) 0.3302(2) 0.60289(18) 0.0632(10) Uani 1 1 d . . . . .
H55A H -0.182725 0.342106 0.561388 0.095 Uiso 1 1 calc GR . . . .
H55B H -0.273666 0.314035 0.609870 0.095 Uiso 1 1 calc GR . . . .
H55C H -0.162294 0.277122 0.613865 0.095 Uiso 1 1 calc GR . . . .
C56 C -0.1438(2) 0.34520(17) 0.86504(10) 0.0258(5) Uani 1 1 d . . . . .
C57 C -0.2432(2) 0.37056(19) 0.84634(12) 0.0338(6) Uani 1 1 d . . . . .
C58 C -0.3075(3) 0.3907(2) 0.88940(14) 0.0513(8) Uani 1 1 d . . . . .
H58 H -0.375025 0.408249 0.877980 0.062 Uiso 1 1 calc R . . . .
C59 C -0.2767(3) 0.3859(2) 0.94758(14) 0.0526(8) Uani 1 1 d . . . . .
H59 H -0.322576 0.399929 0.975918 0.063 Uiso 1 1 calc R . . . .
C60 C -0.1796(3) 0.3609(2) 0.96494(12) 0.0428(7) Uani 1 1 d . . . . .
H60 H -0.158973 0.357303 1.005457 0.051 Uiso 1 1 calc R . . . .
C61 C -0.1102(2) 0.34046(18) 0.92423(11) 0.0297(6) Uani 1 1 d . . . . .
C62 C -0.2841(2) 0.3741(2) 0.78267(13) 0.0441(7) Uani 1 1 d . . . . .
H62 H -0.218422 0.373231 0.759296 0.053 Uiso 1 1 calc R . . . .
C63 C -0.3142(3) 0.4642(2) 0.76882(17) 0.0679(11) Uani 1 1 d . . . . .
H63A H -0.379046 0.467023 0.790782 0.102 Uiso 1 1 calc GR . . . .
H63B H -0.336704 0.463920 0.726846 0.102 Uiso 1 1 calc GR . . . .
H63C H -0.246165 0.519984 0.779861 0.102 Uiso 1 1 calc GR . . . .
C64 C -0.3865(3) 0.2868(2) 0.76299(15) 0.0641(10) Uani 1 1 d . . . . .
H64A H -0.365886 0.228896 0.771928 0.096 Uiso 1 1 calc GR . . . .
H64B H -0.405745 0.287788 0.720774 0.096 Uiso 1 1 calc GR . . . .
H64C H -0.454034 0.287239 0.783561 0.096 Uiso 1 1 calc GR . . . .
C65 C -0.0005(2) 0.31646(19) 0.94601(11) 0.0369(6) Uani 1 1 d . . . . .
H65 H 0.033758 0.298084 0.911320 0.044 Uiso 1 1 calc R . . . .
C66 C 0.0895(3) 0.4037(2) 0.97724(12) 0.0450(7) Uani 1 1 d . . . . .
H66A H 0.104667 0.457590 0.951345 0.067 Uiso 1 1 calc GR . . . .
H66B H 0.162062 0.388954 0.987547 0.067 Uiso 1 1 calc GR . . . .
H66C H 0.059615 0.420334 1.012859 0.067 Uiso 1 1 calc GR . . . .
C67 C -0.0270(3) 0.2328(2) 0.98669(13) 0.0587(9) Uani 1 1 d . . . . .
H67A H -0.058084 0.250216 1.021716 0.088 Uiso 1 1 calc GR . . . .
H67B H 0.044795 0.217486 0.998015 0.088 Uiso 1 1 calc GR . . . .
H67C H -0.084544 0.177029 0.966433 0.088 Uiso 1 1 calc GR . . . .
C68 C 0.26521(19) 0.50701(16) 0.86674(9) 0.0214(5) Uani 1 1 d . . . . .
C69 C 0.3453(2) 0.45965(17) 0.88464(10) 0.0257(5) Uani 1 1 d . . . . .
C70 C 0.4489(2) 0.51069(19) 0.91641(11) 0.0304(6) Uani 1 1 d . . . . .
H70 H 0.503099 0.478348 0.928479 0.037 Uiso 1 1 calc R . . . .
C71 C 0.4764(2) 0.60730(19) 0.93122(11) 0.0317(6) Uani 1 1 d . . . . .
C72 C 0.3961(2) 0.65219(18) 0.91327(11) 0.0312(6) Uani 1 1 d . . . . .
H72 H 0.413286 0.718307 0.922864 0.037 Uiso 1 1 calc R . . . .
C73 C 0.2903(2) 0.60424(17) 0.88155(10) 0.0265(5) Uani 1 1 d . . . . .
C74 C 0.3173(3) 0.35488(19) 0.86953(13) 0.0414(7) Uani 1 1 d . . . . .
H74A H 0.245458 0.319329 0.886284 0.062 Uiso 1 1 calc GR . . . .
H74B H 0.381468 0.332619 0.885526 0.062 Uiso 1 1 calc GR . . . .
H74C H 0.306867 0.344432 0.826950 0.062 Uiso 1 1 calc GR . . . .
C75 C 0.5908(2) 0.6622(2) 0.96526(13) 0.0503(8) Uani 1 1 d . . . . .
H75A H 0.619018 0.618424 0.989621 0.076 Uiso 1 1 calc GR . . . .
H75B H 0.579028 0.712223 0.990209 0.076 Uiso 1 1 calc GR . . . .
H75C H 0.648409 0.691369 0.937938 0.076 Uiso 1 1 calc GR . . . .
C76 C 0.2046(2) 0.65560(19) 0.86308(13) 0.0419(7) Uani 1 1 d . . . . .
H76A H 0.197591 0.658277 0.820385 0.063 Uiso 1 1 calc GR . . . .
H76B H 0.231876 0.720627 0.880531 0.063 Uiso 1 1 calc GR . . . .
H76C H 0.128483 0.621414 0.876263 0.063 Uiso 1 1 calc GR . . . .
Al1 Al 0.95555(6) 0.91691(5) 0.70752(3) 0.02053(16) Uani 1 1 d . . . . .
H1 H 1.0063(19) 1.0230(16) 0.7162(10) 0.024(6) Uiso 1 1 d . . . . .
O1 O 0.83203(14) 0.87885(14) 0.66153(7) 0.0360(4) Uani 1 1 d . . . . .
N1 N 0.93820(16) 0.85643(13) 0.77930(8) 0.0212(4) Uani 1 1 d . . . . .
N2 N 1.06229(16) 0.86068(13) 0.67979(8) 0.0230(4) Uani 1 1 d . . . . .
C1 C 0.9551(2) 0.77097(16) 0.78555(10) 0.0234(5) Uani 1 1 d . . . . .
C2 C 0.9163(2) 0.71438(18) 0.83844(11) 0.0342(6) Uani 1 1 d . . . . .
H2A H 0.953048 0.753036 0.873992 0.051 Uiso 1 1 calc GR . . . .
H2B H 0.939245 0.656216 0.837576 0.051 Uiso 1 1 calc GR . . . .
H2C H 0.831400 0.697102 0.838126 0.051 Uiso 1 1 calc GR . . . .
C3 C 1.0101(2) 0.73249(16) 0.74549(10) 0.0259(5) Uani 1 1 d . . . . .
H3 H 1.006888 0.667859 0.750389 0.031 Uiso 1 1 calc R . . . .
C4 C 1.0695(2) 0.77747(16) 0.69877(10) 0.0237(5) Uani 1 1 d . . . . .
C5 C 1.1480(2) 0.73029(19) 0.67150(12) 0.0366(6) Uani 1 1 d . . . . .
H5A H 1.126798 0.721288 0.629247 0.055 Uiso 1 1 calc GR . . . .
H5B H 1.139001 0.668122 0.688569 0.055 Uiso 1 1 calc GR . . . .
H5C H 1.229196 0.770829 0.678982 0.055 Uiso 1 1 calc GR . . . .
C6 C 0.9015(2) 0.89731(16) 0.82941(9) 0.0228(5) Uani 1 1 d . . . . .
C7 C 0.9873(2) 0.95672(17) 0.87007(10) 0.0274(5) Uani 1 1 d . . . . .
C8 C 0.9524(2) 0.98719(18) 0.92065(10) 0.0325(6) Uani 1 1 d . . . . .
H8 H 1.009342 1.025865 0.949201 0.039 Uiso 1 1 calc R . . . .
C9 C 0.8364(3) 0.96221(19) 0.93013(11) 0.0353(6) Uani 1 1 d . . . . .
H9 H 0.814259 0.981092 0.965913 0.042 Uiso 1 1 calc R . . . .
C10 C 0.7518(2) 0.90976(18) 0.88791(11) 0.0336(6) Uani 1 1 d . . . . .
H10 H 0.671903 0.895563 0.894283 0.040 Uiso 1 1 calc R . . . .
C11 C 0.7823(2) 0.87748(17) 0.83612(10) 0.0266(5) Uani 1 1 d . . . . .
C12 C 1.1159(2) 0.98850(19) 0.85916(11) 0.0345(6) Uani 1 1 d . . . . .
H12 H 1.120180 0.982122 0.816090 0.041 Uiso 1 1 calc R . . . .
C13 C 1.1812(3) 0.9268(2) 0.88856(16) 0.0546(9) Uani 1 1 d . . . . .
H13A H 1.180588 0.932977 0.931043 0.082 Uiso 1 1 calc GR . . . .
H13B H 1.261815 0.947318 0.878257 0.082 Uiso 1 1 calc GR . . . .
H13C H 1.143438 0.859946 0.875440 0.082 Uiso 1 1 calc GR . . . .
C14 C 1.1767(3) 1.0935(2) 0.87804(15) 0.0554(9) Uani 1 1 d . . . . .
H14A H 1.135551 1.133460 0.857946 0.083 Uiso 1 1 calc GR . . . .
H14B H 1.257411 1.112308 0.867869 0.083 Uiso 1 1 calc GR . . . .
H14C H 1.176024 1.101745 0.920392 0.083 Uiso 1 1 calc GR . . . .
C15 C 0.6892(2) 0.82745(19) 0.78874(11) 0.0331(6) Uani 1 1 d . . . . .
H15 H 0.728001 0.808495 0.755991 0.040 Uiso 1 1 calc R . . . .
C16 C 0.6023(3) 0.7369(3) 0.80940(16) 0.0713(11) Uani 1 1 d . . . . .
H16A H 0.644562 0.694272 0.825136 0.107 Uiso 1 1 calc GR . . . .
H16B H 0.547287 0.704280 0.776349 0.107 Uiso 1 1 calc GR . . . .
H16C H 0.559655 0.754053 0.839927 0.107 Uiso 1 1 calc GR . . . .
C17 C 0.6260(3) 0.8964(3) 0.76528(13) 0.0563(9) Uani 1 1 d . . . . .
H17A H 0.585808 0.915014 0.796452 0.084 Uiso 1 1 calc GR . . . .
H17B H 0.569004 0.865055 0.732649 0.084 Uiso 1 1 calc GR . . . .
H17C H 0.682717 0.953374 0.751717 0.084 Uiso 1 1 calc GR . . . .
C18 C 1.1324(2) 0.90840(17) 0.63420(11) 0.0273(5) Uani 1 1 d . . . . .
C19 C 1.0909(2) 0.88387(19) 0.57530(11) 0.0320(6) Uani 1 1 d . . . . .
C20 C 1.1577(3) 0.9356(2) 0.53291(13) 0.0453(8) Uani 1 1 d . . . . .
H20 H 1.132264 0.919959 0.492760 0.054 Uiso 1 1 calc R . . . .
C21 C 1.2593(3) 1.0086(3) 0.54783(15) 0.0543(9) Uani 1 1 d . . . . .
H21 H 1.302715 1.043132 0.518212 0.065 Uiso 1 1 calc R . . . .
C22 C 1.2977(3) 1.0314(2) 0.60579(14) 0.0472(8) Uani 1 1 d . . . . .
H22 H 1.368130 1.081689 0.615712 0.057 Uiso 1 1 calc R . . . .
C23 C 1.2359(2) 0.98242(19) 0.65029(12) 0.0343(6) Uani 1 1 d . . . . .
C24 C 0.9785(2) 0.80507(19) 0.55575(11) 0.0350(6) Uani 1 1 d . . . . .
H24 H 0.943776 0.774431 0.591355 0.042 Uiso 1 1 calc R . . . .
C25 C 0.8915(3) 0.8467(2) 0.52328(12) 0.0440(7) Uani 1 1 d . . . . .
H25A H 0.881606 0.898566 0.547378 0.066 Uiso 1 1 calc GR . . . .
H25B H 0.816351 0.796720 0.515307 0.066 Uiso 1 1 calc GR . . . .
H25C H 0.920694 0.871729 0.486302 0.066 Uiso 1 1 calc GR . . . .
C26 C 0.9994(3) 0.7279(2) 0.51680(13) 0.0581(9) Uani 1 1 d . . . . .
H26A H 1.031411 0.756269 0.481077 0.087 Uiso 1 1 calc GR . . . .
H26B H 0.925498 0.677414 0.506525 0.087 Uiso 1 1 calc GR . . . .
H26C H 1.054674 0.700794 0.537865 0.087 Uiso 1 1 calc GR . . . .
C27 C 1.2819(2) 1.0090(2) 0.71366(13) 0.0395(7) Uani 1 1 d . . . . .
H27 H 1.222212 0.970739 0.738770 0.047 Uiso 1 1 calc R . . . .
C28 C 1.3026(3) 1.1154(2) 0.72852(17) 0.0611(9) Uani 1 1 d . . . . .
H28A H 1.360545 1.154415 0.704204 0.092 Uiso 1 1 calc GR . . . .
H28B H 1.331052 1.129529 0.769855 0.092 Uiso 1 1 calc GR . . . .
H28C H 1.229259 1.130094 0.720958 0.092 Uiso 1 1 calc GR . . . .
C29 C 1.3942(3) 0.9846(3) 0.72813(17) 0.0748(12) Uani 1 1 d . . . . .
H29A H 1.382004 0.917849 0.716169 0.112 Uiso 1 1 calc GR . . . .
H29B H 1.416245 0.993749 0.770318 0.112 Uiso 1 1 calc GR . . . .
H29C H 1.456409 1.026351 0.707220 0.112 Uiso 1 1 calc GR . . . .
C30 C 0.7219(2) 0.86090(18) 0.63716(10) 0.0259(5) Uani 1 1 d . . . . .
C31 C 0.6490(2) 0.76617(18) 0.63082(11) 0.0316(6) Uani 1 1 d . . . . .
C32 C 0.5357(2) 0.74908(19) 0.60579(11) 0.0345(6) Uani 1 1 d . . . . .
H32 H 0.485342 0.685108 0.601770 0.041 Uiso 1 1 calc R . . . .
C33 C 0.4933(2) 0.8215(2) 0.58647(12) 0.0357(6) Uani 1 1 d . . . . .
C34 C 0.5683(2) 0.9143(2) 0.59344(11) 0.0336(6) Uani 1 1 d . . . . .
H34 H 0.540679 0.964878 0.580321 0.040 Uiso 1 1 calc R . . . .
C35 C 0.6819(2) 0.93637(18) 0.61875(10) 0.0288(5) Uani 1 1 d . . . . .
C36 C 0.6923(3) 0.6849(2) 0.64974(13) 0.0441(7) Uani 1 1 d . . . . .
H36A H 0.746326 0.675744 0.622450 0.066 Uiso 1 1 calc GR . . . .
H36B H 0.626167 0.626394 0.650001 0.066 Uiso 1 1 calc GR . . . .
H36C H 0.732707 0.699714 0.689109 0.066 Uiso 1 1 calc GR . . . .
C37 C 0.3707(2) 0.7998(2) 0.55775(15) 0.0556(9) Uani 1 1 d . . . . .
H37A H 0.332484 0.841752 0.575326 0.083 Uiso 1 1 calc GR . . . .
H37B H 0.326719 0.733058 0.563486 0.083 Uiso 1 1 calc GR . . . .
H37C H 0.373321 0.810565 0.515823 0.083 Uiso 1 1 calc GR . . . .
C38 C 0.7619(3) 1.0369(2) 0.62719(13) 0.0436(7) Uani 1 1 d . . . . .
H38A H 0.776002 1.054989 0.668989 0.065 Uiso 1 1 calc GR . . . .
H38B H 0.725970 1.079974 0.606684 0.065 Uiso 1 1 calc GR . . . .
H38C H 0.836023 1.041377 0.611427 0.065 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al2 H2 1.52(2) . ?
Al2 O2 1.7056(17) . ?
Al2 N3 1.8867(19) . ?
Al2 N4 1.885(2) . ?
O2 C68 1.349(3) . ?
N3 C39 1.344(3) . ?
N3 C44 1.442(3) . ?
N4 C42 1.337(3) . ?
N4 C56 1.459(3) . ?
C39 C40 1.508(3) . ?
C39 C41 1.387(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.398(3) . ?
C42 C43 1.499(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.399(3) . ?
C44 C49 1.412(3) . ?
C45 C46 1.394(3) . ?
C45 C50 1.512(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.377(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(3) . ?
C49 C53 1.516(4) . ?
C50 H50 1.0000 . ?
C50 C51 1.514(4) . ?
C50 C52 1.549(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 1.0000 . ?
C53 C54 1.526(4) . ?
C53 C55 1.500(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.405(3) . ?
C56 C61 1.396(3) . ?
C57 C58 1.392(4) . ?
C57 C62 1.512(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.367(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.370(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.397(4) . ?
C61 C65 1.526(4) . ?
C62 H62 1.0000 . ?
C62 C63 1.512(4) . ?
C62 C64 1.518(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 1.0000 . ?
C65 C66 1.528(4) . ?
C65 C67 1.528(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.400(3) . ?
C68 C73 1.401(3) . ?
C69 C70 1.387(3) . ?
C69 C74 1.504(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.389(4) . ?
C71 C72 1.376(3) . ?
C71 C75 1.516(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.394(3) . ?
C73 C76 1.501(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
Al1 H1 1.50(2) . ?
Al1 O1 1.6955(18) . ?
Al1 N1 1.882(2) . ?
Al1 N2 1.884(2) . ?
O1 C30 1.348(3) . ?
N1 C1 1.345(3) . ?
N1 C6 1.455(3) . ?
N2 C4 1.333(3) . ?
N2 C18 1.453(3) . ?
C1 C2 1.508(3) . ?
C1 C3 1.391(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.401(3) . ?
C4 C5 1.509(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.405(3) . ?
C6 C11 1.404(3) . ?
C7 C8 1.384(3) . ?
C7 C12 1.525(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(3) . ?
C11 C15 1.505(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.511(4) . ?
C12 C14 1.533(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.532(4) . ?
C15 C17 1.529(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.406(3) . ?
C18 C23 1.403(4) . ?
C19 C20 1.398(4) . ?
C19 C24 1.521(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(4) . ?
C23 C27 1.516(4) . ?
C24 H24 1.0000 . ?
C24 C25 1.526(4) . ?
C24 C26 1.531(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.538(4) . ?
C27 C29 1.524(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.401(4) . ?
C30 C35 1.401(3) . ?
C31 C32 1.389(4) . ?
C31 C36 1.505(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(4) . ?
C33 C34 1.387(4) . ?
C33 C37 1.511(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(3) . ?
C35 C38 1.498(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
O2 Al2 H2 117.7(8) . . ?
O2 Al2 N3 110.51(9) . . ?
O2 Al2 N4 107.97(9) . . ?
N3 Al2 H2 109.6(8) . . ?
N4 Al2 H2 112.0(8) . . ?
N4 Al2 N3 97.06(8) . . ?
C68 O2 Al2 160.10(16) . . ?
C39 N3 Al2 120.93(15) . . ?
C39 N3 C44 117.42(18) . . ?
C44 N3 Al2 121.59(14) . . ?
C42 N4 Al2 121.84(16) . . ?
C42 N4 C56 119.44(19) . . ?
C56 N4 Al2 118.68(14) . . ?
N3 C39 C40 120.2(2) . . ?
N3 C39 C41 122.7(2) . . ?
C41 C39 C40 117.1(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41 116.0 . . ?
C39 C41 C42 128.1(2) . . ?
C42 C41 H41 116.0 . . ?
N4 C42 C41 122.2(2) . . ?
N4 C42 C43 120.3(2) . . ?
C41 C42 C43 117.4(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 N3 120.2(2) . . ?
C45 C44 C49 121.0(2) . . ?
C49 C44 N3 118.8(2) . . ?
C44 C45 C50 122.3(2) . . ?
C46 C45 C44 118.1(2) . . ?
C46 C45 C50 119.6(2) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 C45 121.4(3) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.8(2) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.3 . . ?
C47 C48 C49 121.5(2) . . ?
C49 C48 H48 119.3 . . ?
C44 C49 C53 122.1(2) . . ?
C48 C49 C44 118.1(2) . . ?
C48 C49 C53 119.8(2) . . ?
C45 C50 H50 107.8 . . ?
C45 C50 C51 110.6(2) . . ?
C45 C50 C52 112.2(2) . . ?
C51 C50 H50 107.8 . . ?
C51 C50 C52 110.4(2) . . ?
C52 C50 H50 107.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53 107.4 . . ?
C49 C53 C54 112.0(3) . . ?
C54 C53 H53 107.4 . . ?
C55 C53 C49 112.8(2) . . ?
C55 C53 H53 107.4 . . ?
C55 C53 C54 109.6(2) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 N4 117.7(2) . . ?
C61 C56 N4 120.5(2) . . ?
C61 C56 C57 121.7(2) . . ?
C56 C57 C62 123.3(2) . . ?
C58 C57 C56 117.2(3) . . ?
C58 C57 C62 119.5(2) . . ?
C57 C58 H58 118.9 . . ?
C59 C58 C57 122.1(3) . . ?
C59 C58 H58 118.9 . . ?
C58 C59 H59 120.1 . . ?
C58 C59 C60 119.8(3) . . ?
C60 C59 H59 120.1 . . ?
C59 C60 H60 119.4 . . ?
C59 C60 C61 121.3(3) . . ?
C61 C60 H60 119.4 . . ?
C56 C61 C60 117.9(2) . . ?
C56 C61 C65 123.0(2) . . ?
C60 C61 C65 119.1(2) . . ?
C57 C62 H62 107.3 . . ?
C57 C62 C63 113.0(3) . . ?
C57 C62 C64 111.4(3) . . ?
C63 C62 H62 107.3 . . ?
C63 C62 C64 110.2(3) . . ?
C64 C62 H62 107.3 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C65 H65 108.1 . . ?
C61 C65 C66 110.5(2) . . ?
C61 C65 C67 112.0(3) . . ?
C66 C65 H65 108.1 . . ?
C67 C65 H65 108.1 . . ?
C67 C65 C66 109.8(2) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O2 C68 C69 118.9(2) . . ?
O2 C68 C73 121.4(2) . . ?
C69 C68 C73 119.7(2) . . ?
C68 C69 C74 119.6(2) . . ?
C70 C69 C68 119.0(2) . . ?
C70 C69 C74 121.4(2) . . ?
C69 C70 H70 118.8 . . ?
C69 C70 C71 122.5(2) . . ?
C71 C70 H70 118.8 . . ?
C70 C71 C75 121.7(2) . . ?
C72 C71 C70 117.5(2) . . ?
C72 C71 C75 120.8(3) . . ?
C71 C72 H72 118.8 . . ?
C71 C72 C73 122.5(2) . . ?
C73 C72 H72 118.8 . . ?
C68 C73 C76 120.2(2) . . ?
C72 C73 C68 118.9(2) . . ?
C72 C73 C76 120.9(2) . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
C69 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C71 C75 H75A 109.5 . . ?
C71 C75 H75B 109.5 . . ?
C71 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O1 Al1 H1 115.1(9) . . ?
O1 Al1 N1 111.91(9) . . ?
O1 Al1 N2 107.11(9) . . ?
N1 Al1 H1 111.6(9) . . ?
N1 Al1 N2 97.43(8) . . ?
N2 Al1 H1 112.3(9) . . ?
C30 O1 Al1 163.28(17) . . ?
C1 N1 Al1 120.79(15) . . ?
C1 N1 C6 117.10(18) . . ?
C6 N1 Al1 122.06(14) . . ?
C4 N2 Al1 121.63(16) . . ?
C4 N2 C18 120.62(19) . . ?
C18 N2 Al1 117.65(14) . . ?
N1 C1 C2 119.7(2) . . ?
N1 C1 C3 122.6(2) . . ?
C3 C1 C2 117.7(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3 116.1 . . ?
C1 C3 C4 127.9(2) . . ?
C4 C3 H3 116.1 . . ?
N2 C4 C3 122.5(2) . . ?
N2 C4 C5 120.0(2) . . ?
C3 C4 C5 117.5(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 118.7(2) . . ?
C11 C6 N1 119.9(2) . . ?
C11 C6 C7 121.4(2) . . ?
C6 C7 C12 121.6(2) . . ?
C8 C7 C6 118.3(2) . . ?
C8 C7 C12 120.1(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(2) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.9(2) . . ?
C11 C10 H10 119.6 . . ?
C6 C11 C15 122.3(2) . . ?
C10 C11 C6 117.6(2) . . ?
C10 C11 C15 120.0(2) . . ?
C7 C12 H12 107.5 . . ?
C7 C12 C14 112.0(2) . . ?
C13 C12 C7 112.5(2) . . ?
C13 C12 H12 107.5 . . ?
C13 C12 C14 109.7(2) . . ?
C14 C12 H12 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.9 . . ?
C11 C15 C16 112.6(2) . . ?
C11 C15 C17 109.6(2) . . ?
C16 C15 H15 107.9 . . ?
C17 C15 H15 107.9 . . ?
C17 C15 C16 110.7(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 119.3(2) . . ?
C23 C18 N2 118.8(2) . . ?
C23 C18 C19 121.8(2) . . ?
C18 C19 C24 123.7(2) . . ?
C20 C19 C18 117.4(3) . . ?
C20 C19 C24 119.0(2) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.6(3) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C27 122.2(2) . . ?
C22 C23 C18 117.8(3) . . ?
C22 C23 C27 120.0(3) . . ?
C19 C24 H24 108.2 . . ?
C19 C24 C25 110.3(2) . . ?
C19 C24 C26 112.1(2) . . ?
C25 C24 H24 108.2 . . ?
C25 C24 C26 109.6(2) . . ?
C26 C24 H24 108.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 108.0 . . ?
C23 C27 C28 112.0(2) . . ?
C23 C27 C29 110.9(3) . . ?
C28 C27 H27 108.0 . . ?
C29 C27 H27 108.0 . . ?
C29 C27 C28 109.8(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 C31 118.9(2) . . ?
O1 C30 C35 120.1(2) . . ?
C31 C30 C35 121.0(2) . . ?
C30 C31 C36 121.1(2) . . ?
C32 C31 C30 118.1(2) . . ?
C32 C31 C36 120.8(2) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 C31 122.6(3) . . ?
C33 C32 H32 118.7 . . ?
C32 C33 C34 117.5(2) . . ?
C32 C33 C37 121.1(3) . . ?
C34 C33 C37 121.4(3) . . ?
C33 C34 H34 118.6 . . ?
C33 C34 C35 122.8(2) . . ?
C35 C34 H34 118.6 . . ?
C30 C35 C38 119.4(2) . . ?
C34 C35 C30 118.0(2) . . ?
C34 C35 C38 122.6(2) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al2 O2 C68 C69 -163.2(4) . . . . ?
Al2 O2 C68 C73 17.2(6) . . . . ?
Al2 N3 C39 C40 -168.98(16) . . . . ?
Al2 N3 C39 C41 14.0(3) . . . . ?
Al2 N3 C44 C45 88.7(2) . . . . ?
Al2 N3 C44 C49 -90.7(2) . . . . ?
Al2 N4 C42 C41 -9.5(3) . . . . ?
Al2 N4 C42 C43 172.80(17) . . . . ?
Al2 N4 C56 C57 82.7(2) . . . . ?
Al2 N4 C56 C61 -94.4(2) . . . . ?
O2 Al2 N3 C39 85.76(18) . . . . ?
O2 Al2 N3 C44 -91.18(17) . . . . ?
O2 Al2 N4 C42 -89.90(18) . . . . ?
O2 Al2 N4 C56 87.81(17) . . . . ?
O2 C68 C69 C70 179.8(2) . . . . ?
O2 C68 C69 C74 -0.6(3) . . . . ?
O2 C68 C73 C72 -179.4(2) . . . . ?
O2 C68 C73 C76 0.2(4) . . . . ?
N3 Al2 O2 C68 112.8(5) . . . . ?
N3 Al2 N4 C42 24.38(19) . . . . ?
N3 Al2 N4 C56 -157.90(16) . . . . ?
N3 C39 C41 C42 9.9(4) . . . . ?
N3 C44 C45 C46 177.5(2) . . . . ?
N3 C44 C45 C50 -3.7(4) . . . . ?
N3 C44 C49 C48 -177.0(2) . . . . ?
N3 C44 C49 C53 2.7(3) . . . . ?
N4 Al2 O2 C68 -142.2(5) . . . . ?
N4 Al2 N3 C39 -26.47(18) . . . . ?
N4 Al2 N3 C44 156.59(16) . . . . ?
N4 C56 C57 C58 -177.2(2) . . . . ?
N4 C56 C57 C62 4.5(4) . . . . ?
N4 C56 C61 C60 177.6(2) . . . . ?
N4 C56 C61 C65 -0.9(4) . . . . ?
C39 N3 C44 C45 -88.3(3) . . . . ?
C39 N3 C44 C49 92.3(2) . . . . ?
C39 C41 C42 N4 -12.5(4) . . . . ?
C39 C41 C42 C43 165.3(2) . . . . ?
C40 C39 C41 C42 -167.2(2) . . . . ?
C42 N4 C56 C57 -99.5(3) . . . . ?
C42 N4 C56 C61 83.4(3) . . . . ?
C44 N3 C39 C40 8.1(3) . . . . ?
C44 N3 C39 C41 -169.0(2) . . . . ?
C44 C45 C46 C47 0.3(4) . . . . ?
C44 C45 C50 C51 -112.3(3) . . . . ?
C44 C45 C50 C52 124.0(3) . . . . ?
C44 C49 C53 C54 134.7(3) . . . . ?
C44 C49 C53 C55 -101.1(3) . . . . ?
C45 C44 C49 C48 3.6(3) . . . . ?
C45 C44 C49 C53 -176.8(2) . . . . ?
C45 C46 C47 C48 2.1(4) . . . . ?
C46 C45 C50 C51 66.5(3) . . . . ?
C46 C45 C50 C52 -57.2(3) . . . . ?
C46 C47 C48 C49 -1.5(4) . . . . ?
C47 C48 C49 C44 -1.2(4) . . . . ?
C47 C48 C49 C53 179.1(2) . . . . ?
C48 C49 C53 C54 -45.7(3) . . . . ?
C48 C49 C53 C55 78.5(3) . . . . ?
C49 C44 C45 C46 -3.1(4) . . . . ?
C49 C44 C45 C50 175.7(2) . . . . ?
C50 C45 C46 C47 -178.6(2) . . . . ?
C56 N4 C42 C41 172.9(2) . . . . ?
C56 N4 C42 C43 -4.9(3) . . . . ?
C56 C57 C58 C59 -0.2(5) . . . . ?
C56 C57 C62 C63 -133.1(3) . . . . ?
C56 C57 C62 C64 102.2(3) . . . . ?
C56 C61 C65 C66 111.5(3) . . . . ?
C56 C61 C65 C67 -125.7(3) . . . . ?
C57 C56 C61 C60 0.7(4) . . . . ?
C57 C56 C61 C65 -177.9(2) . . . . ?
C57 C58 C59 C60 0.1(5) . . . . ?
C58 C57 C62 C63 48.7(4) . . . . ?
C58 C57 C62 C64 -76.0(4) . . . . ?
C58 C59 C60 C61 0.4(5) . . . . ?
C59 C60 C61 C56 -0.8(4) . . . . ?
C59 C60 C61 C65 177.8(3) . . . . ?
C60 C61 C65 C66 -67.0(3) . . . . ?
C60 C61 C65 C67 55.7(3) . . . . ?
C61 C56 C57 C58 -0.2(4) . . . . ?
C61 C56 C57 C62 -178.4(2) . . . . ?
C62 C57 C58 C59 178.1(3) . . . . ?
C68 C69 C70 C71 0.0(4) . . . . ?
C69 C68 C73 C72 0.9(3) . . . . ?
C69 C68 C73 C76 -179.4(2) . . . . ?
C69 C70 C71 C72 0.2(4) . . . . ?
C69 C70 C71 C75 -179.2(2) . . . . ?
C70 C71 C72 C73 0.2(4) . . . . ?
C71 C72 C73 C68 -0.7(4) . . . . ?
C71 C72 C73 C76 179.6(2) . . . . ?
C73 C68 C69 C70 -0.6(3) . . . . ?
C73 C68 C69 C74 179.0(2) . . . . ?
C74 C69 C70 C71 -179.6(2) . . . . ?
C75 C71 C72 C73 179.5(2) . . . . ?
Al1 O1 C30 C31 -114.1(6) . . . . ?
Al1 O1 C30 C35 65.8(7) . . . . ?
Al1 N1 C1 C2 -166.93(17) . . . . ?
Al1 N1 C1 C3 14.6(3) . . . . ?
Al1 N1 C6 C7 -92.3(2) . . . . ?
Al1 N1 C6 C11 87.4(2) . . . . ?
Al1 N2 C4 C3 -8.4(3) . . . . ?
Al1 N2 C4 C5 174.30(18) . . . . ?
Al1 N2 C18 C19 -90.7(2) . . . . ?
Al1 N2 C18 C23 84.9(2) . . . . ?
O1 Al1 N1 C1 85.09(19) . . . . ?
O1 Al1 N1 C6 -92.27(18) . . . . ?
O1 Al1 N2 C4 -91.88(19) . . . . ?
O1 Al1 N2 C18 84.60(18) . . . . ?
O1 C30 C31 C32 179.8(2) . . . . ?
O1 C30 C31 C36 -1.1(3) . . . . ?
O1 C30 C35 C34 179.4(2) . . . . ?
O1 C30 C35 C38 -0.9(3) . . . . ?
N1 Al1 O1 C30 65.0(6) . . . . ?
N1 Al1 N2 C4 23.83(19) . . . . ?
N1 Al1 N2 C18 -159.68(17) . . . . ?
N1 C1 C3 C4 9.6(4) . . . . ?
N1 C6 C7 C8 -173.3(2) . . . . ?
N1 C6 C7 C12 7.4(3) . . . . ?
N1 C6 C11 C10 173.2(2) . . . . ?
N1 C6 C11 C15 -9.6(3) . . . . ?
N2 Al1 O1 C30 170.6(6) . . . . ?
N2 Al1 N1 C1 -26.77(19) . . . . ?
N2 Al1 N1 C6 155.87(17) . . . . ?
N2 C18 C19 C20 176.2(2) . . . . ?
N2 C18 C19 C24 -3.7(3) . . . . ?
N2 C18 C23 C22 -175.8(2) . . . . ?
N2 C18 C23 C27 4.9(3) . . . . ?
C1 N1 C6 C7 90.3(3) . . . . ?
C1 N1 C6 C11 -90.1(3) . . . . ?
C1 C3 C4 N2 -13.1(4) . . . . ?
C1 C3 C4 C5 164.2(2) . . . . ?
C2 C1 C3 C4 -168.9(2) . . . . ?
C4 N2 C18 C19 85.8(3) . . . . ?
C4 N2 C18 C23 -98.6(3) . . . . ?
C6 N1 C1 C2 10.6(3) . . . . ?
C6 N1 C1 C3 -167.9(2) . . . . ?
C6 C7 C8 C9 -1.8(4) . . . . ?
C6 C7 C12 C13 -96.7(3) . . . . ?
C6 C7 C12 C14 139.2(2) . . . . ?
C6 C11 C15 C16 123.5(3) . . . . ?
C6 C11 C15 C17 -112.9(3) . . . . ?
C7 C6 C11 C10 -7.2(3) . . . . ?
C7 C6 C11 C15 170.0(2) . . . . ?
C7 C8 C9 C10 -3.1(4) . . . . ?
C8 C7 C12 C13 84.1(3) . . . . ?
C8 C7 C12 C14 -40.1(3) . . . . ?
C8 C9 C10 C11 2.9(4) . . . . ?
C9 C10 C11 C6 2.1(4) . . . . ?
C9 C10 C11 C15 -175.1(2) . . . . ?
C10 C11 C15 C16 -59.5(3) . . . . ?
C10 C11 C15 C17 64.1(3) . . . . ?
C11 C6 C7 C8 7.1(3) . . . . ?
C11 C6 C7 C12 -172.2(2) . . . . ?
C12 C7 C8 C9 177.5(2) . . . . ?
C18 N2 C4 C3 175.2(2) . . . . ?
C18 N2 C4 C5 -2.1(3) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
C18 C19 C24 C25 116.2(3) . . . . ?
C18 C19 C24 C26 -121.3(3) . . . . ?
C18 C23 C27 C28 -125.0(3) . . . . ?
C18 C23 C27 C29 112.0(3) . . . . ?
C19 C18 C23 C22 -0.3(4) . . . . ?
C19 C18 C23 C27 -179.6(2) . . . . ?
C19 C20 C21 C22 0.7(4) . . . . ?
C20 C19 C24 C25 -63.7(3) . . . . ?
C20 C19 C24 C26 58.8(3) . . . . ?
C20 C21 C22 C23 -0.3(5) . . . . ?
C21 C22 C23 C18 0.1(4) . . . . ?
C21 C22 C23 C27 179.4(3) . . . . ?
C22 C23 C27 C28 55.7(3) . . . . ?
C22 C23 C27 C29 -67.3(4) . . . . ?
C23 C18 C19 C20 0.7(3) . . . . ?
C23 C18 C19 C24 -179.2(2) . . . . ?
C24 C19 C20 C21 179.1(3) . . . . ?
C30 C31 C32 C33 0.8(4) . . . . ?
C31 C30 C35 C34 -0.7(3) . . . . ?
C31 C30 C35 C38 179.0(2) . . . . ?
C31 C32 C33 C34 -0.7(4) . . . . ?
C31 C32 C33 C37 178.1(3) . . . . ?
C32 C33 C34 C35 -0.2(4) . . . . ?
C33 C34 C35 C30 0.8(4) . . . . ?
C33 C34 C35 C38 -178.8(3) . . . . ?
C35 C30 C31 C32 -0.1(4) . . . . ?
C35 C30 C31 C36 179.1(2) . . . . ?
C36 C31 C32 C33 -178.4(3) . . . . ?
C37 C33 C34 C35 -178.9(3) . . . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lk03_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1548232'
_audit_update_record             
;
2017-05-05 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
_audit_creation_date             2016-08-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C41 H59 Al N2 O), C5 H11'
_chemical_formula_sum            'C87 H129 Al2 N4 O2'
_chemical_formula_weight         1316.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5098(16)
_cell_length_b                   15.1447(19)
_cell_length_c                   22.230(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.731(2)
_cell_angle_gamma                90
_cell_volume                     4073.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1325 before and 0.0867 after correction.
The Ratio of minimum to maximum transmission is 0.7027.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            49947
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.190
_diffrn_reflns_theta_min         2.154
_diffrn_ambient_temperature      99.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7523
_reflns_number_total             10430
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         10430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)²+1.6935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1537
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C39B)=Sof(H39B)=Sof(C40B)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41B)=
 Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(1)
 Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41A)=
 Sof(H41B)=Sof(H41C)=FVAR(1)
 Fixed Sof: C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5)
3.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C36(H36), C39(H39), C39B(H39B)
3.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B)
3.c Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C), C40B(H40D,H40E,H40F), C41B(H41D,H41E,H41F)
3.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C32(H32),
 C33(H33), C34(H34)
3.e Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.09273(4) 0.59070(3) 0.26665(2) 0.01841(12) Uani 1 1 d . . . . .
H1 H 0.0468(14) 0.6824(12) 0.2480(8) 0.021(4) Uiso 1 1 d . . . . .
O1 O 0.23345(9) 0.58049(8) 0.29050(5) 0.0254(3) Uani 1 1 d . . . . .
N1 N 0.01881(10) 0.53651(9) 0.32078(6) 0.0186(3) Uani 1 1 d . . . . .
N2 N 0.05747(10) 0.50724(8) 0.20140(6) 0.0171(3) Uani 1 1 d . . . . .
C1 C 0.03728(12) 0.42355(10) 0.21287(7) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.02176(12) 0.39578(11) 0.27049(7) 0.0204(3) Uani 1 1 d . . . . .
H2 H 0.0222 0.3338 0.2771 0.024 Uiso 1 1 calc R . . . .
C3 C 0.00584(12) 0.44809(11) 0.31900(7) 0.0195(3) Uani 1 1 d . . . . .
C4 C 0.02799(15) 0.35341(11) 0.16381(8) 0.0265(4) Uani 1 1 d . . . . .
H4A H -0.0374 0.3169 0.1623 0.040 Uiso 1 1 calc GR . . . .
H4B H 0.0943 0.3162 0.1740 0.040 Uiso 1 1 calc GR . . . .
H4C H 0.0210 0.3814 0.1233 0.040 Uiso 1 1 calc GR . . . .
C5 C -0.03072(15) 0.40303(12) 0.37090(8) 0.0279(4) Uani 1 1 d . . . . .
H5A H -0.0310 0.3389 0.3648 0.042 Uiso 1 1 calc GR . . . .
H5B H -0.1054 0.4228 0.3708 0.042 Uiso 1 1 calc GR . . . .
H5C H 0.0204 0.4180 0.4108 0.042 Uiso 1 1 calc GR . . . .
C6 C 0.06826(12) 0.53524(10) 0.14086(7) 0.0186(3) Uani 1 1 d . . . . .
C7 C -0.01998(13) 0.58222(11) 0.10213(7) 0.0216(3) Uani 1 1 d . . . . .
C8 C -0.00716(14) 0.61374(12) 0.04562(8) 0.0279(4) Uani 1 1 d . . . . .
H8 H -0.0663 0.6447 0.0186 0.034 Uiso 1 1 calc R . . . .
C9 C 0.08984(14) 0.60092(12) 0.02792(8) 0.0287(4) Uani 1 1 d . . . . .
H9 H 0.0973 0.6235 -0.0107 0.034 Uiso 1 1 calc R . . . .
C10 C 0.17563(13) 0.55534(12) 0.06647(8) 0.0256(4) Uani 1 1 d . . . . .
H10 H 0.2421 0.5468 0.0539 0.031 Uiso 1 1 calc R . . . .
C11 C 0.16747(12) 0.52140(11) 0.12350(7) 0.0211(3) Uani 1 1 d . . . . .
C12 C -0.12816(13) 0.59544(12) 0.12041(8) 0.0252(4) Uani 1 1 d . . . . .
H12 H -0.1095 0.6011 0.1667 0.030 Uiso 1 1 calc R . . . .
C13 C -0.18892(17) 0.67914(16) 0.09355(12) 0.0520(6) Uani 1 1 d . . . . .
H13A H -0.1396 0.7300 0.1052 0.078 Uiso 1 1 calc R . . . .
H13B H -0.2124 0.6745 0.0481 0.078 Uiso 1 1 calc R . . . .
H13C H -0.2540 0.6869 0.1100 0.078 Uiso 1 1 calc R . . . .
C14 C -0.20181(16) 0.51506(16) 0.10331(12) 0.0507(6) Uani 1 1 d . . . . .
H14A H -0.1608 0.4621 0.1212 0.076 Uiso 1 1 calc R . . . .
H14B H -0.2669 0.5218 0.1198 0.076 Uiso 1 1 calc R . . . .
H14C H -0.2253 0.5093 0.0579 0.076 Uiso 1 1 calc R . . . .
C15 C 0.26508(13) 0.47092(12) 0.16317(8) 0.0248(4) Uani 1 1 d . . . . .
H15 H 0.2452 0.4512 0.2019 0.030 Uiso 1 1 calc R . . . .
C16 C 0.29093(16) 0.38862(13) 0.12922(9) 0.0360(4) Uani 1 1 d . . . . .
H16A H 0.3541 0.3574 0.1558 0.054 Uiso 1 1 calc R . . . .
H16B H 0.2264 0.3495 0.1196 0.054 Uiso 1 1 calc R . . . .
H16C H 0.3088 0.4063 0.0905 0.054 Uiso 1 1 calc R . . . .
C17 C 0.36759(14) 0.52989(14) 0.18214(9) 0.0346(4) Uani 1 1 d . . . . .
H17A H 0.4293 0.4958 0.2076 0.052 Uiso 1 1 calc R . . . .
H17B H 0.3873 0.5513 0.1448 0.052 Uiso 1 1 calc R . . . .
H17C H 0.3518 0.5803 0.2061 0.052 Uiso 1 1 calc R . . . .
C18 C -0.02734(12) 0.58676(10) 0.36386(7) 0.0192(3) Uani 1 1 d . . . . .
C19 C -0.14176(13) 0.60563(11) 0.34685(8) 0.0225(3) Uani 1 1 d . . . . .
C20 C -0.18597(13) 0.65372(11) 0.38818(8) 0.0254(4) Uani 1 1 d . . . . .
H20 H -0.2629 0.6664 0.3775 0.031 Uiso 1 1 calc R . . . .
C21 C -0.12087(13) 0.68339(11) 0.44416(8) 0.0251(3) Uani 1 1 d . . . . .
H21 H -0.1528 0.7154 0.4720 0.030 Uiso 1 1 calc R . . . .
C22 C -0.00875(13) 0.66623(11) 0.45955(8) 0.0236(3) Uani 1 1 d . . . . .
H22 H 0.0362 0.6881 0.4977 0.028 Uiso 1 1 calc R . . . .
C23 C 0.03986(12) 0.61742(11) 0.42034(7) 0.0203(3) Uani 1 1 d . . . . .
C24 C -0.21868(14) 0.57801(13) 0.28525(9) 0.0321(4) Uani 1 1 d . . . . .
H24 H -0.1762 0.5398 0.2629 0.039 Uiso 1 1 calc R . . . .
C25 C -0.31739(16) 0.52458(15) 0.29495(11) 0.0462(6) Uani 1 1 d . . . . .
H25A H -0.3653 0.5078 0.2544 0.069 Uiso 1 1 calc R . . . .
H25B H -0.2904 0.4713 0.3190 0.069 Uiso 1 1 calc R . . . .
H25C H -0.3594 0.5606 0.3176 0.069 Uiso 1 1 calc R . . . .
C26 C -0.25886(17) 0.65880(16) 0.24514(9) 0.0433(5) Uani 1 1 d . . . . .
H26A H -0.3084 0.6401 0.2056 0.065 Uiso 1 1 calc R . . . .
H26B H -0.2987 0.6981 0.2669 0.065 Uiso 1 1 calc R . . . .
H26C H -0.1953 0.6901 0.2371 0.065 Uiso 1 1 calc R . . . .
C27 C 0.16367(13) 0.60033(12) 0.44101(7) 0.0243(3) Uani 1 1 d . . . . .
H27 H 0.1844 0.5614 0.4094 0.029 Uiso 1 1 calc R . . . .
C28 C 0.19586(16) 0.55348(16) 0.50379(9) 0.0424(5) Uani 1 1 d . . . . .
H28A H 0.2759 0.5435 0.5157 0.064 Uiso 1 1 calc R . . . .
H28B H 0.1750 0.5902 0.5353 0.064 Uiso 1 1 calc R . . . .
H28C H 0.1574 0.4967 0.5007 0.064 Uiso 1 1 calc R . . . .
C29 C 0.22809(15) 0.68667(14) 0.44459(10) 0.0364(4) Uani 1 1 d . . . . .
H29A H 0.3075 0.6743 0.4580 0.055 Uiso 1 1 calc R . . . .
H29B H 0.2107 0.7147 0.4035 0.055 Uiso 1 1 calc R . . . .
H29C H 0.2074 0.7263 0.4746 0.055 Uiso 1 1 calc R . . . .
C30 C 0.33180(12) 0.60097(11) 0.32944(7) 0.0221(3) Uani 1 1 d . . . . .
C31 C 0.38995(14) 0.53520(12) 0.36813(10) 0.0341(4) Uani 1 1 d . . . . .
C32 C 0.48896(15) 0.55840(14) 0.41016(11) 0.0439(5) Uani 1 1 d . . . . .
H32 H 0.5288 0.5149 0.4378 0.053 Uiso 1 1 calc R . . . .
C33 C 0.53037(13) 0.64321(13) 0.41255(9) 0.0330(4) Uani 1 1 d . . . . .
H33 H 0.5974 0.6580 0.4420 0.040 Uiso 1 1 calc R . . . .
C34 C 0.47454(14) 0.70579(13) 0.37236(8) 0.0317(4) Uani 1 1 d . . . . .
H34 H 0.5041 0.7637 0.3735 0.038 Uiso 1 1 calc R . . . .
C35 C 0.37494(14) 0.68595(13) 0.32971(9) 0.0332(4) Uani 1 1 d . . . . .
C36 C 0.34767(18) 0.44049(14) 0.36378(13) 0.0561(7) Uani 1 1 d . . . . .
H36 H 0.2690 0.4411 0.3387 0.067 Uiso 1 1 calc R . . . .
C37 C 0.4122(3) 0.38387(17) 0.32985(12) 0.0835(11) Uani 1 1 d . . . . .
H37A H 0.4106 0.4107 0.2895 0.125 Uiso 1 1 calc R . . . .
H37B H 0.4889 0.3792 0.3546 0.125 Uiso 1 1 calc R . . . .
H37C H 0.3791 0.3249 0.3233 0.125 Uiso 1 1 calc R . . . .
C38 C 0.3504(2) 0.39898(16) 0.42577(16) 0.0677(8) Uani 1 1 d . . . . .
H38A H 0.3084 0.4357 0.4480 0.102 Uiso 1 1 calc R . . . .
H38B H 0.3173 0.3400 0.4192 0.102 Uiso 1 1 calc R . . . .
H38C H 0.4271 0.3943 0.4505 0.102 Uiso 1 1 calc R . . . .
C39 C 0.3285(3) 0.7456(3) 0.27669(19) 0.0280(9) Uani 0.568(5) 1 d . . P A 1
H39 H 0.2662 0.7142 0.2473 0.034 Uiso 0.568(5) 1 calc R . P A 1
C40 C 0.2813(4) 0.8250(4) 0.3033(2) 0.0410(11) Uani 0.568(5) 1 d . . P A 1
H40A H 0.2495 0.8665 0.2697 0.062 Uiso 0.568(5) 1 calc R . P A 1
H40B H 0.2237 0.8052 0.3229 0.062 Uiso 0.568(5) 1 calc R . P A 1
H40C H 0.3404 0.8543 0.3343 0.062 Uiso 0.568(5) 1 calc R . P A 1
C41 C 0.4098(3) 0.7769(2) 0.24006(17) 0.0378(10) Uani 0.568(5) 1 d . . P A 1
H41A H 0.3715 0.8158 0.2062 0.057 Uiso 0.568(5) 1 calc R . P A 1
H41B H 0.4706 0.8093 0.2678 0.057 Uiso 0.568(5) 1 calc R . P A 1
H41C H 0.4395 0.7257 0.2227 0.057 Uiso 0.568(5) 1 calc R . P A 1
C39B C 0.2952(5) 0.7660(4) 0.2967(3) 0.0299(11) Uani 0.432(5) 1 d . . P A 2
H39B H 0.2183 0.7504 0.2984 0.036 Uiso 0.432(5) 1 calc R . P A 2
C40B C 0.3201(5) 0.8585(4) 0.3258(3) 0.0410(14) Uani 0.432(5) 1 d . . P A 2
H40D H 0.3188 0.8563 0.3696 0.062 Uiso 0.432(5) 1 calc R . P A 2
H40E H 0.3933 0.8778 0.3226 0.062 Uiso 0.432(5) 1 calc R . P A 2
H40F H 0.2641 0.9003 0.3035 0.062 Uiso 0.432(5) 1 calc R . P A 2
C41B C 0.2964(5) 0.7667(4) 0.2288(2) 0.0489(16) Uani 0.432(5) 1 d . . P A 2
H41D H 0.2803 0.7072 0.2115 0.073 Uiso 0.432(5) 1 calc R . P A 2
H41E H 0.2402 0.8079 0.2060 0.073 Uiso 0.432(5) 1 calc R . P A 2
H41F H 0.3694 0.7854 0.2250 0.073 Uiso 0.432(5) 1 calc R . P A 2
C42 C 0.4618(5) 0.6824(4) 0.0553(3) 0.0756(18) Uani 0.5 1 d . . P . .
H42A H 0.4746 0.7440 0.0455 0.113 Uiso 0.5 1 calc GR . P . .
H42B H 0.5106 0.6669 0.0958 0.113 Uiso 0.5 1 calc GR . P . .
H42C H 0.3846 0.6751 0.0566 0.113 Uiso 0.5 1 calc GR . P . .
C43 C 0.4835(3) 0.6280(3) 0.01006(18) 0.0890(11) Uani 1 1 d . . . . .
H43A H 0.5568 0.6439 0.0040 0.107 Uiso 1 1 calc R . . . .
H43B H 0.4279 0.6399 -0.0296 0.107 Uiso 1 1 calc R . . . .
C44 C 0.48301(18) 0.5286(2) 0.02342(12) 0.0735(10) Uani 1 1 d . . . . .
H44A H 0.5334 0.5171 0.0648 0.088 Uiso 1 1 calc R . . . .
H44B H 0.4076 0.5113 0.0253 0.088 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 H1 1.519(17) . ?
Al1 O1 1.7115(12) . ?
Al1 N1 1.8821(13) . ?
Al1 N2 1.8896(14) . ?
O1 C30 1.3481(18) . ?
N1 C3 1.348(2) . ?
N1 C18 1.4529(19) . ?
N2 C1 1.330(2) . ?
N2 C6 1.4498(19) . ?
C1 C2 1.408(2) . ?
C1 C4 1.505(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(2) . ?
C3 C5 1.508(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.408(2) . ?
C6 C11 1.406(2) . ?
C7 C8 1.391(2) . ?
C7 C12 1.522(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(2) . ?
C11 C15 1.518(2) . ?
C12 H12 1.0000 . ?
C12 C13 1.520(3) . ?
C12 C14 1.516(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.533(3) . ?
C15 C17 1.531(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.414(2) . ?
C18 C23 1.401(2) . ?
C19 C20 1.392(2) . ?
C19 C24 1.519(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(2) . ?
C23 C27 1.522(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.537(3) . ?
C24 C26 1.522(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.526(2) . ?
C27 C29 1.527(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.394(3) . ?
C30 C35 1.395(2) . ?
C31 C32 1.393(2) . ?
C31 C36 1.523(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.366(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.393(2) . ?
C35 C39 1.481(4) . ?
C35 C39B 1.622(6) . ?
C36 H36 1.0000 . ?
C36 C37 1.505(4) . ?
C36 C38 1.507(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.524(6) . ?
C39 C41 1.531(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C39B H39B 1.0000 . ?
C39B C40B 1.542(7) . ?
C39B C41B 1.513(8) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C43 1.380(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.535(5) . ?
C44 C44 1.496(6) 3_665 ?
C44 H44A 0.9900 . ?
C44 H44B 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 Al1 H1 117.1(7) . . ?
O1 Al1 N1 113.36(6) . . ?
O1 Al1 N2 101.44(6) . . ?
N1 Al1 H1 111.1(7) . . ?
N1 Al1 N2 98.18(6) . . ?
N2 Al1 H1 113.8(7) . . ?
C30 O1 Al1 151.28(11) . . ?
C3 N1 Al1 119.30(10) . . ?
C3 N1 C18 118.33(13) . . ?
C18 N1 Al1 122.36(10) . . ?
C1 N2 Al1 120.61(11) . . ?
C1 N2 C6 121.59(13) . . ?
C6 N2 Al1 117.28(10) . . ?
N2 C1 C2 122.41(14) . . ?
N2 C1 C4 121.14(14) . . ?
C2 C1 C4 116.44(14) . . ?
C1 C2 H2 116.0 . . ?
C3 C2 C1 127.93(15) . . ?
C3 C2 H2 116.0 . . ?
N1 C3 C2 123.22(14) . . ?
N1 C3 C5 118.99(14) . . ?
C2 C3 C5 117.76(14) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N2 118.15(13) . . ?
C11 C6 N2 120.55(13) . . ?
C11 C6 C7 121.13(14) . . ?
C6 C7 C12 121.02(14) . . ?
C8 C7 C6 118.24(14) . . ?
C8 C7 C12 120.70(14) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.37(16) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.69(15) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.65(15) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C15 123.46(14) . . ?
C10 C11 C6 117.90(14) . . ?
C10 C11 C15 118.63(14) . . ?
C7 C12 H12 107.2 . . ?
C13 C12 C7 113.24(15) . . ?
C13 C12 H12 107.2 . . ?
C14 C12 C7 110.64(15) . . ?
C14 C12 H12 107.2 . . ?
C14 C12 C13 111.10(17) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 108.1 . . ?
C11 C15 C16 111.25(14) . . ?
C11 C15 C17 111.09(15) . . ?
C16 C15 H15 108.1 . . ?
C17 C15 H15 108.1 . . ?
C17 C15 C16 110.06(14) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N1 118.34(14) . . ?
C23 C18 N1 121.06(13) . . ?
C23 C18 C19 120.59(14) . . ?
C18 C19 C24 123.49(14) . . ?
C20 C19 C18 118.32(15) . . ?
C20 C19 C24 118.17(14) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.59(15) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.48(15) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.44(15) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C27 123.17(14) . . ?
C22 C23 C18 118.56(14) . . ?
C22 C23 C27 118.26(14) . . ?
C19 C24 H24 108.2 . . ?
C19 C24 C25 111.47(16) . . ?
C19 C24 C26 110.24(16) . . ?
C25 C24 H24 108.2 . . ?
C26 C24 H24 108.2 . . ?
C26 C24 C25 110.37(16) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 108.3 . . ?
C23 C27 C28 111.53(14) . . ?
C23 C27 C29 110.68(14) . . ?
C28 C27 H27 108.3 . . ?
C28 C27 C29 109.72(16) . . ?
C29 C27 H27 108.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 C31 118.67(15) . . ?
O1 C30 C35 120.26(15) . . ?
C31 C30 C35 121.06(15) . . ?
C30 C31 C36 121.02(16) . . ?
C32 C31 C30 117.97(17) . . ?
C32 C31 C36 121.00(18) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.40(19) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.71(17) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.02(18) . . ?
C35 C34 H34 119.5 . . ?
C30 C35 C39 119.1(2) . . ?
C30 C35 C39B 119.6(2) . . ?
C34 C35 C30 118.69(17) . . ?
C34 C35 C39 120.8(2) . . ?
C34 C35 C39B 119.2(2) . . ?
C31 C36 H36 107.7 . . ?
C37 C36 C31 110.3(2) . . ?
C37 C36 H36 107.7 . . ?
C37 C36 C38 109.29(19) . . ?
C38 C36 C31 114.1(2) . . ?
C38 C36 H36 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39 108.2 . . ?
C35 C39 C40 106.5(3) . . ?
C35 C39 C41 115.7(3) . . ?
C40 C39 H39 108.2 . . ?
C40 C39 C41 109.7(3) . . ?
C41 C39 H39 108.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C39B H39B 107.0 . . ?
C40B C39B C35 117.0(4) . . ?
C40B C39B H39B 107.0 . . ?
C41B C39B C35 107.2(5) . . ?
C41B C39B H39B 107.0 . . ?
C41B C39B C40B 111.1(4) . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
C42 C43 H43A 108.3 . . ?
C42 C43 H43B 108.3 . . ?
C42 C43 C44 115.7(4) . . ?
H43A C43 H43B 107.4 . . ?
C44 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
C43 C44 H44A 108.6 . . ?
C43 C44 H44B 108.6 . . ?
C44 C44 C43 114.6(3) 3_665 . ?
C44 C44 H44A 108.6 3_665 . ?
C44 C44 H44B 108.6 3_665 . ?
H44A C44 H44B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O1 C30 C31 113.7(2) . . . . ?
Al1 O1 C30 C35 -67.7(3) . . . . ?
Al1 N1 C3 C2 -14.8(2) . . . . ?
Al1 N1 C3 C5 166.95(11) . . . . ?
Al1 N1 C18 C19 98.94(15) . . . . ?
Al1 N1 C18 C23 -79.80(17) . . . . ?
Al1 N2 C1 C2 11.40(19) . . . . ?
Al1 N2 C1 C4 -169.62(11) . . . . ?
Al1 N2 C6 C7 -83.31(15) . . . . ?
Al1 N2 C6 C11 92.06(15) . . . . ?
O1 Al1 N1 C3 -77.88(13) . . . . ?
O1 Al1 N1 C18 103.48(12) . . . . ?
O1 Al1 N2 C1 88.92(11) . . . . ?
O1 Al1 N2 C6 -82.87(11) . . . . ?
O1 C30 C31 C32 -177.04(17) . . . . ?
O1 C30 C31 C36 4.1(3) . . . . ?
O1 C30 C35 C34 177.35(16) . . . . ?
O1 C30 C35 C39 -16.3(3) . . . . ?
O1 C30 C35 C39B 15.3(4) . . . . ?
N1 Al1 O1 C30 -71.3(2) . . . . ?
N1 Al1 N2 C1 -27.04(12) . . . . ?
N1 Al1 N2 C6 161.17(10) . . . . ?
N1 C18 C19 C20 179.94(14) . . . . ?
N1 C18 C19 C24 -1.5(2) . . . . ?
N1 C18 C23 C22 179.24(14) . . . . ?
N1 C18 C23 C27 -0.5(2) . . . . ?
N2 Al1 O1 C30 -175.5(2) . . . . ?
N2 Al1 N1 C3 28.40(12) . . . . ?
N2 Al1 N1 C18 -150.24(11) . . . . ?
N2 C1 C2 C3 11.8(2) . . . . ?
N2 C6 C7 C8 176.21(15) . . . . ?
N2 C6 C7 C12 -6.0(2) . . . . ?
N2 C6 C11 C10 -175.53(14) . . . . ?
N2 C6 C11 C15 5.1(2) . . . . ?
C1 N2 C6 C7 104.98(17) . . . . ?
C1 N2 C6 C11 -79.65(18) . . . . ?
C1 C2 C3 N1 -9.9(3) . . . . ?
C1 C2 C3 C5 168.41(15) . . . . ?
C3 N1 C18 C19 -79.71(18) . . . . ?
C3 N1 C18 C23 101.55(17) . . . . ?
C4 C1 C2 C3 -167.18(15) . . . . ?
C6 N2 C1 C2 -177.17(13) . . . . ?
C6 N2 C1 C4 1.8(2) . . . . ?
C6 C7 C8 C9 -1.0(3) . . . . ?
C6 C7 C12 C13 151.84(18) . . . . ?
C6 C7 C12 C14 -82.7(2) . . . . ?
C6 C11 C15 C16 118.22(17) . . . . ?
C6 C11 C15 C17 -118.79(17) . . . . ?
C7 C6 C11 C10 -0.3(2) . . . . ?
C7 C6 C11 C15 -179.69(15) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C8 C7 C12 C13 -30.4(2) . . . . ?
C8 C7 C12 C14 95.1(2) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C9 C10 C11 C6 -0.1(3) . . . . ?
C9 C10 C11 C15 179.30(16) . . . . ?
C10 C11 C15 C16 -61.2(2) . . . . ?
C10 C11 C15 C17 61.8(2) . . . . ?
C11 C6 C7 C8 0.9(2) . . . . ?
C11 C6 C7 C12 178.69(15) . . . . ?
C12 C7 C8 C9 -178.87(16) . . . . ?
C18 N1 C3 C2 163.89(14) . . . . ?
C18 N1 C3 C5 -14.4(2) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C18 C19 C24 C25 125.36(18) . . . . ?
C18 C19 C24 C26 -111.71(18) . . . . ?
C18 C23 C27 C28 -122.97(18) . . . . ?
C18 C23 C27 C29 114.57(18) . . . . ?
C19 C18 C23 C22 0.5(2) . . . . ?
C19 C18 C23 C27 -179.25(15) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C20 C19 C24 C25 -56.0(2) . . . . ?
C20 C19 C24 C26 66.9(2) . . . . ?
C20 C21 C22 C23 -1.7(3) . . . . ?
C21 C22 C23 C18 1.0(2) . . . . ?
C21 C22 C23 C27 -179.21(15) . . . . ?
C22 C23 C27 C28 57.2(2) . . . . ?
C22 C23 C27 C29 -65.21(19) . . . . ?
C23 C18 C19 C20 -1.3(2) . . . . ?
C23 C18 C19 C24 177.28(16) . . . . ?
C24 C19 C20 C21 -178.06(16) . . . . ?
C30 C31 C32 C33 -1.8(3) . . . . ?
C30 C31 C36 C37 103.1(2) . . . . ?
C30 C31 C36 C38 -133.5(2) . . . . ?
C30 C35 C39 C40 118.8(3) . . . . ?
C30 C35 C39 C41 -119.0(3) . . . . ?
C30 C35 C39B C40B 147.5(4) . . . . ?
C30 C35 C39B C41B -87.1(4) . . . . ?
C31 C30 C35 C34 -4.0(3) . . . . ?
C31 C30 C35 C39 162.4(3) . . . . ?
C31 C30 C35 C39B -166.0(3) . . . . ?
C31 C32 C33 C34 -1.1(3) . . . . ?
C32 C31 C36 C37 -75.8(3) . . . . ?
C32 C31 C36 C38 47.6(3) . . . . ?
C32 C33 C34 C35 1.4(3) . . . . ?
C33 C34 C35 C30 1.1(3) . . . . ?
C33 C34 C35 C39 -165.0(3) . . . . ?
C33 C34 C35 C39B 163.2(3) . . . . ?
C34 C35 C39 C40 -75.1(4) . . . . ?
C34 C35 C39 C41 47.1(4) . . . . ?
C34 C35 C39B C40B -14.4(6) . . . . ?
C34 C35 C39B C41B 111.0(4) . . . . ?
C35 C30 C31 C32 4.3(3) . . . . ?
C35 C30 C31 C36 -174.6(2) . . . . ?
C36 C31 C32 C33 177.1(2) . . . . ?
C42 C43 C44 C44 -174.6(4) . . . 3_665 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
