# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_'complex1_AlMe2t-Bu'
_database_code_depnum_ccdc_archive 'CCDC 1551837'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C54 H76 Al2 N2 O6'
_chemical_formula_sum            'C54 H76 Al2 N2 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         903.12

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   21.288(10)
_cell_length_b                   10.071(5)
_cell_length_c                   26.440(13)
_cell_angle_alpha                90
_cell_angle_beta                 112.811(18)
_cell_angle_gamma                90
_cell_volume                     5225.(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9183
_cell_measurement_theta_min      2.3172
_cell_measurement_theta_max      36.9812
_cell_measurement_temperature    100

_exptl_crystal_description       rectangle
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.065
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952

_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100

_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I\mus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            311773
_diffrn_reflns_av_R_equivalents  0.1482
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         35.58
_diffrn_reflns_theta_full        35.58
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43

_refine_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_number_total             23962
_reflns_number_gt                17523
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1485
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_number_reflns         23962
_refine_ls_number_parameters     593
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0782P)²+0.9523P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.609
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'XT, VERSION 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 717)'
_computing_publication_material  'Bruker SHELXL (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al1 0.62291(2) 0.25346(3) 0.32436(2) 0.01206(6) Uani d . . . 1 . .
O O1 0.64134(4) 0.40768(7) 0.35863(3) 0.01686(13) Uani d . . . 1 . .
N N1 0.71470(4) 0.23258(7) 0.31730(3) 0.01001(12) Uani d . . . 1 . .
C C1 0.69627(5) 0.48683(9) 0.37481(4) 0.01163(14) Uani d . . . 1 . .
Al Al2 0.86808(2) 0.61600(3) 0.67179(2) 0.01445(6) Uani d . . . 1 . .
O O2 0.85748(4) 0.08533(8) 0.34306(3) 0.01822(14) Uani d . . . 1 . .
N N2 0.77815(4) 0.63973(7) 0.68141(3) 0.01056(12) Uani d . . . 1 . .
C C2 0.70457(5) 0.59063(9) 0.41320(4) 0.01228(14) Uani d . . . 1 . .
O O3 0.71891(4) -0.08025(7) 0.30388(3) 0.01548(13) Uani d . . . 1 . .
C C3 0.76482(5) 0.66552(9) 0.42996(4) 0.01293(15) Uani d . . . 1 . .
H H3 0.7708 0.7345 0.4559 0.016 Uiso calc U . R 1 . .
C C4 0.81655(5) 0.64418(9) 0.41054(4) 0.01196(14) Uani d . . . 1 . .
O O4 0.84942(4) 0.45866(8) 0.64044(3) 0.01883(14) Uani d . . . 1 . .
C C5 0.80563(5) 0.54424(9) 0.37140(4) 0.01206(14) Uani d . . . 1 . .
H H5 0.8394 0.528 0.357 0.014 Uiso calc U . R 1 . .
O O5 0.63902(4) 0.79051(8) 0.66282(3) 0.01835(14) Uani d . . . 1 . .
C C6 0.74627(5) 0.46749(9) 0.35293(4) 0.01081(14) Uani d . . . 1 . .
O O6 0.77437(4) 0.95227(7) 0.69327(3) 0.01656(13) Uani d . . . 1 . .
C C7 0.64882(5) 0.62070(10) 0.43495(4) 0.01510(16) Uani d . . . 1 . .
C C8 0.58089(6) 0.65158(12) 0.38636(5) 0.0227(2) Uani d . . . 1 . .
H H8A 0.5868 0.7295 0.3665 0.034 Uiso calc U . R 1 . .
H H8B 0.5453 0.6696 0.4004 0.034 Uiso calc U . R 1 . .
H H8C 0.5675 0.5752 0.3615 0.034 Uiso calc U . R 1 . .
C C9 0.63974(6) 0.50156(11) 0.46792(5) 0.02080(19) Uani d . . . 1 . .
H H9A 0.6304 0.4215 0.4451 0.031 Uiso calc U . R 1 . .
H H9B 0.6016 0.5186 0.479 0.031 Uiso calc U . R 1 . .
H H9C 0.6815 0.4887 0.5007 0.031 Uiso calc U . R 1 . .
C C10 0.66601(6) 0.74262(11) 0.47300(5) 0.0227(2) Uani d . . . 1 . .
H H10A 0.6701 0.8211 0.4526 0.034 Uiso calc U . R 1 . .
H H10B 0.7092 0.7275 0.5042 0.034 Uiso calc U . R 1 . .
H H10C 0.6297 0.7569 0.4865 0.034 Uiso calc U . R 1 . .
C C11 0.88318(5) 0.72371(9) 0.43124(4) 0.01431(15) Uani d . . . 1 . .
C C13 0.94081(6) 0.63597(12) 0.47010(5) 0.0248(2) Uani d . . . 1 . .
H H13A 0.9451 0.556 0.4506 0.037 Uiso calc U . R 1 . .
H H13B 0.9303 0.6105 0.5017 0.037 Uiso calc U . R 1 . .
H H13C 0.9838 0.6855 0.4828 0.037 Uiso calc U . R 1 . .
C C12 0.87835(6) 0.85024(11) 0.46183(5) 0.0225(2) Uani d . . . 1 . .
H H12A 0.8406 0.9053 0.4378 0.034 Uiso calc U . R 1 . .
H H12B 0.9211 0.9001 0.4725 0.034 Uiso calc U . R 1 . .
H H12C 0.8703 0.8262 0.4947 0.034 Uiso calc U . R 1 . .
C C14 0.90162(6) 0.76539(11) 0.38276(5) 0.02051(19) Uani d . . . 1 . .
H H14A 0.9103 0.6861 0.365 0.031 Uiso calc U . R 1 . .
H H14B 0.9426 0.8211 0.3962 0.031 Uiso calc U . R 1 . .
H H14C 0.8637 0.8156 0.3562 0.031 Uiso calc U . R 1 . .
C C15 0.73417(5) 0.37031(9) 0.30649(4) 0.01135(14) Uani d . . . 1 . .
H H15A 0.6975 0.4055 0.2731 0.014 Uiso calc U . R 1 . .
H H15B 0.7761 0.3644 0.2989 0.014 Uiso calc U . R 1 . .
C C19 0.95157(6) 0.19699(13) 0.39459(5) 0.0237(2) Uani d . . . 1 . .
H H19 0.9976 0.2256 0.4109 0.028 Uiso calc U . R 1 . .
C C18 0.89506(5) 0.24826(11) 0.40518(4) 0.01967(19) Uani d . . . 1 . .
H H18 0.8963 0.318 0.4298 0.024 Uiso calc U . R 1 . .
C C17 0.83934(5) 0.17803(9) 0.37332(4) 0.01321(15) Uani d . . . 1 . .
C C16 0.76769(5) 0.17836(9) 0.36972(4) 0.01181(14) Uani d . . . 1 . .
H H16A 0.766 0.2311 0.4008 0.014 Uiso calc U . R 1 . .
H H16B 0.755 0.086 0.3745 0.014 Uiso calc U . R 1 . .
C C20 0.92628(6) 0.10006(12) 0.35691(5) 0.0225(2) Uani d . . . 1 . .
H H20 0.9525 0.049 0.342 0.027 Uiso calc U . R 1 . .
C C21 0.70851(5) 0.14745(9) 0.26869(4) 0.01155(14) Uani d . . . 1 . .
H H21A 0.68 0.1947 0.2347 0.014 Uiso calc U . R 1 . .
H H21B 0.7544 0.1357 0.2681 0.014 Uiso calc U . R 1 . .
C C22 0.67829(5) 0.01414(9) 0.26867(4) 0.01232(14) Uani d . . . 1 . .
C C23 0.61638(5) -0.03868(10) 0.23820(4) 0.01636(17) Uani d . . . 1 . .
H H23 0.5793 0.0054 0.2107 0.02 Uiso calc U . R 1 . .
C C24 0.61793(6) -0.17407(10) 0.25564(5) 0.01981(19) Uani d . . . 1 . .
H H24 0.5821 -0.2372 0.2421 0.024 Uiso calc U . R 1 . .
C C25 0.68055(6) -0.19395(10) 0.29521(4) 0.01875(18) Uani d . . . 1 . .
H H25 0.6958 -0.2752 0.3143 0.022 Uiso calc U . R 1 . .
C C26 0.55229(5) 0.28204(12) 0.25033(5) 0.02099(19) Uani d . . . 1 . .
H H26A 0.5737 0.2858 0.2236 0.031 Uiso calc U . R 1 . .
H H26B 0.5286 0.3659 0.2496 0.031 Uiso calc U . R 1 . .
H H26C 0.5195 0.2087 0.241 0.031 Uiso calc U . R 1 . .
C C27 0.61386(6) 0.11016(11) 0.37159(5) 0.0215(2) Uani d . . . 1 . .
H H27A 0.5718 0.1227 0.3778 0.032 Uiso calc U . R 1 . .
H H27B 0.653 0.112 0.4068 0.032 Uiso calc U . R 1 . .
H H27C 0.6123 0.0244 0.3537 0.032 Uiso calc U . R 1 . .
C C28 0.79281(5) 0.38414(9) 0.62376(4) 0.01204(14) Uani d . . . 1 . .
C C29 0.74438(5) 0.40514(9) 0.64707(4) 0.01089(14) Uani d . . . 1 . .
C C30 0.68423(5) 0.33145(9) 0.62953(4) 0.01208(14) Uani d . . . 1 . .
H H30 0.6517 0.3483 0.6452 0.014 Uiso calc U . R 1 . .
C C31 0.67078(5) 0.23320(9) 0.58926(4) 0.01310(15) Uani d . . . 1 . .
C C32 0.72039(5) 0.21186(9) 0.56763(4) 0.01350(15) Uani d . . . 1 . .
H H32 0.7122 0.145 0.5405 0.016 Uiso calc U . R 1 . .
C C33 0.78143(5) 0.28335(9) 0.58372(4) 0.01232(14) Uani d . . . 1 . .
C C34 0.83502(5) 0.25255(10) 0.55972(4) 0.01528(16) Uani d . . . 1 . .
C C35 0.90298(6) 0.21356(13) 0.60618(5) 0.0247(2) Uani d . . . 1 . .
H H35A 0.9366 0.1918 0.5905 0.037 Uiso calc U . R 1 . .
H H35B 0.8958 0.1361 0.6258 0.037 Uiso calc U . R 1 . .
H H35C 0.9197 0.288 0.6318 0.037 Uiso calc U . R 1 . .
C C36 0.84538(7) 0.37453(12) 0.52871(5) 0.0240(2) Uani d . . . 1 . .
H H36A 0.8822 0.3566 0.5161 0.036 Uiso calc U . R 1 . .
H H36B 0.8574 0.4515 0.5533 0.036 Uiso calc U . R 1 . .
H H36C 0.8031 0.3931 0.4971 0.036 Uiso calc U . R 1 . .
C C37 0.81351(6) 0.13561(11) 0.51922(5) 0.0226(2) Uani d . . . 1 . .
H H37A 0.77 0.1563 0.4893 0.034 Uiso calc U . R 1 . .
H H37B 0.8085 0.0555 0.5384 0.034 Uiso calc U . R 1 . .
H H37C 0.8484 0.1205 0.5042 0.034 Uiso calc U . R 1 . .
C C38 0.60306(5) 0.15713(10) 0.56863(4) 0.01640(17) Uani d . . . 1 . .
C C39 0.58332(6) 0.11799(12) 0.61668(5) 0.0247(2) Uani d . . . 1 . .
H H39A 0.5405 0.0681 0.6027 0.037 Uiso calc U . R 1 . .
H H39B 0.5776 0.1983 0.6354 0.037 Uiso calc U . R 1 . .
H H39C 0.6193 0.0626 0.6426 0.037 Uiso calc U . R 1 . .
C C40 0.54699(6) 0.24867(13) 0.52993(6) 0.0296(3) Uani d . . . 1 . .
H H40A 0.5572 0.2702 0.4978 0.044 Uiso calc U . R 1 . .
H H40B 0.5453 0.3306 0.5493 0.044 Uiso calc U . R 1 . .
H H40C 0.5029 0.2034 0.5181 0.044 Uiso calc U . R 1 . .
C C41 0.60657(7) 0.02937(14) 0.53857(7) 0.0364(3) Uani d . . . 1 . .
H H41A 0.5648 -0.0222 0.5307 0.055 Uiso calc U . R 1 . .
H H41B 0.646 -0.0232 0.5617 0.055 Uiso calc U . R 1 . .
H H41C 0.6112 0.0517 0.5041 0.055 Uiso calc U . R 1 . .
C C42 0.75923(5) 0.50284(8) 0.69382(4) 0.01091(14) Uani d . . . 1 . .
H H42A 0.7185 0.5098 0.7031 0.013 Uiso calc U . R 1 . .
H H42B 0.797 0.4677 0.7265 0.013 Uiso calc U . R 1 . .
C C43 0.72260(5) 0.69365(9) 0.63018(4) 0.01326(15) Uani d . . . 1 . .
H H43A 0.7351 0.7852 0.6241 0.016 Uiso calc U . R 1 . .
H H43B 0.7212 0.6393 0.5986 0.016 Uiso calc U . R 1 . .
C C44 0.65276(5) 0.69668(9) 0.63061(4) 0.01425(15) Uani d . . . 1 . .
C C45 0.59548(5) 0.62583(11) 0.60265(5) 0.02036(19) Uani d . . . 1 . .
H H45 0.5911 0.5556 0.5775 0.024 Uiso calc U . R 1 . .
C C46 0.54287(5) 0.67709(12) 0.61827(5) 0.0224(2) Uani d . . . 1 . .
H H46 0.4969 0.6476 0.6057 0.027 Uiso calc U . R 1 . .
C C47 0.57169(5) 0.77586(11) 0.65444(5) 0.0214(2) Uani d . . . 1 . .
H H47 0.5485 0.828 0.6717 0.026 Uiso calc U . R 1 . .
C C48 0.78854(5) 0.72638(9) 0.73052(4) 0.01164(14) Uani d . . . 1 . .
H H48A 0.7442 0.7383 0.734 0.014 Uiso calc U . R 1 . .
H H48B 0.8196 0.6803 0.764 0.014 Uiso calc U . R 1 . .
C C49 0.81736(5) 0.85948(9) 0.72760(4) 0.01249(15) Uani d . . . 1 . .
C C50 0.87999(5) 0.91352(11) 0.75479(4) 0.01792(17) Uani d . . . 1 . .
H H50 0.9187 0.8709 0.7811 0.022 Uiso calc U . R 1 . .
C C51 0.87589(6) 1.04848(11) 0.73569(5) 0.0222(2) Uani d . . . 1 . .
H H51 0.9115 1.1124 0.7469 0.027 Uiso calc U . R 1 . .
C C52 0.81173(6) 1.06631(10) 0.69884(5) 0.02051(19) Uani d . . . 1 . .
H H52 0.7948 1.1465 0.6795 0.025 Uiso calc U . R 1 . .
C C53 0.87369(8) 0.75497(14) 0.62146(6) 0.0317(3) Uani d . . . 1 . .
H H53A 0.8359 0.7446 0.5858 0.048 Uiso calc U . R 1 . .
H H53B 0.9171 0.7471 0.6169 0.048 Uiso calc U . R 1 . .
H H53C 0.8709 0.8425 0.6367 0.048 Uiso calc U . R 1 . .
C C54 0.94136(6) 0.59289(12) 0.74502(5) 0.0238(2) Uani d . . . 1 . .
H H54A 0.9728 0.5235 0.7433 0.036 Uiso calc U . R 1 . .
H H54B 0.9215 0.5671 0.7713 0.036 Uiso calc U . R 1 . .
H H54C 0.9662 0.6766 0.7567 0.036 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Al1 O1 . 1.7640(10) ?
Al1 C27 . 1.9661(13) ?
Al1 C26 . 1.9729(14) ?
Al1 N1 . 2.0446(12) ?
O1 C1 . 1.3410(12) ?
N1 C15 . 1.5066(13) ?
N1 C21 . 1.5076(13) ?
N1 C16 . 1.5098(13) ?
C1 C6 . 1.4082(13) ?
C1 C2 . 1.4197(13) ?
Al2 O4 . 1.7609(10) ?
Al2 C53 . 1.9666(15) ?
Al2 C54 . 1.9734(15) ?
Al2 N2 . 2.0405(12) ?
O2 C20 . 1.3731(15) ?
O2 C17 . 1.3785(12) ?
N2 C42 . 1.5077(13) ?
N2 C48 . 1.5078(13) ?
N2 C43 . 1.5121(13) ?
C2 C3 . 1.4035(14) ?
C2 C7 . 1.5362(14) ?
O3 C25 . 1.3731(13) ?
O3 C22 . 1.3762(12) ?
C3 C4 . 1.4004(14) ?
C3 H3 . 0.95 ?
C4 C5 . 1.3969(13) ?
C4 C11 . 1.5334(14) ?
O4 C28 . 1.3409(12) ?
C5 C6 . 1.3979(13) ?
C5 H5 . 0.95 ?
O5 C47 . 1.3709(14) ?
O5 C44 . 1.3774(13) ?
C6 C15 . 1.5122(13) ?
O6 C52 . 1.3721(13) ?
O6 C49 . 1.3751(12) ?
C7 C9 . 1.5386(15) ?
C7 C10 . 1.5389(15) ?
C7 C8 . 1.5485(16) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C12 . 1.5339(15) ?
C11 C14 . 1.5373(16) ?
C11 C13 . 1.5377(15) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C19 C20 . 1.3488(18) ?
C19 C18 . 1.4332(17) ?
C19 H19 . 0.95 ?
C18 C17 . 1.3573(14) ?
C18 H18 . 0.95 ?
C17 C16 . 1.4909(15) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C20 H20 . 0.95 ?
C21 C22 . 1.4887(14) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.3586(14) ?
C23 C24 . 1.4356(16) ?
C23 H23 . 0.95 ?
C24 C25 . 1.3529(17) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 C29 . 1.4072(13) ?
C28 C33 . 1.4181(13) ?
C29 C30 . 1.3946(13) ?
C29 C42 . 1.5144(13) ?
C30 C31 . 1.3993(13) ?
C30 H30 . 0.95 ?
C31 C32 . 1.3989(14) ?
C31 C38 . 1.5339(15) ?
C32 C33 . 1.3997(14) ?
C32 H32 . 0.95 ?
C33 C34 . 1.5367(15) ?
C34 C37 . 1.5374(15) ?
C34 C36 . 1.5396(16) ?
C34 C35 . 1.5422(16) ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 C41 . 1.5293(17) ?
C38 C39 . 1.5362(17) ?
C38 C40 . 1.5410(17) ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 H42A . 0.99 ?
C42 H42B . 0.99 ?
C43 C44 . 1.4914(15) ?
C43 H43A . 0.99 ?
C43 H43B . 0.99 ?
C44 C45 . 1.3578(14) ?
C45 C46 . 1.4318(17) ?
C45 H45 . 0.95 ?
C46 C47 . 1.3512(17) ?
C46 H46 . 0.95 ?
C47 H47 . 0.95 ?
C48 C49 . 1.4885(14) ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
C49 C50 . 1.3592(14) ?
C50 C51 . 1.4408(17) ?
C50 H50 . 0.95 ?
C51 C52 . 1.3472(18) ?
C51 H51 . 0.95 ?
C52 H52 . 0.95 ?
C53 H53A . 0.98 ?
C53 H53B . 0.98 ?
C53 H53C . 0.98 ?
C54 H54A . 0.98 ?
C54 H54B . 0.98 ?
C54 H54C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Al1 C27 . . 112.16(6) ?
O1 Al1 C26 . . 108.26(5) ?
C27 Al1 C26 . . 120.84(6) ?
O1 Al1 N1 . . 96.16(4) ?
C27 Al1 N1 . . 108.35(4) ?
C26 Al1 N1 . . 108.18(5) ?
C1 O1 Al1 . . 132.85(6) ?
C15 N1 C21 . . 107.54(7) ?
C15 N1 C16 . . 110.16(7) ?
C21 N1 C16 . . 111.36(7) ?
C15 N1 Al1 . . 105.40(6) ?
C21 N1 Al1 . . 111.45(6) ?
C16 N1 Al1 . . 110.72(6) ?
O1 C1 C6 . . 119.43(8) ?
O1 C1 C2 . . 121.14(8) ?
C6 C1 C2 . . 119.43(8) ?
O4 Al2 C53 . . 112.56(6) ?
O4 Al2 C54 . . 107.70(5) ?
C53 Al2 C54 . . 121.03(7) ?
O4 Al2 N2 . . 96.47(4) ?
C53 Al2 N2 . . 107.88(5) ?
C54 Al2 N2 . . 108.33(5) ?
C20 O2 C17 . . 106.38(9) ?
C42 N2 C48 . . 107.71(7) ?
C42 N2 C43 . . 109.95(7) ?
C48 N2 C43 . . 111.48(8) ?
C42 N2 Al2 . . 105.24(6) ?
C48 N2 Al2 . . 110.10(6) ?
C43 N2 Al2 . . 112.10(6) ?
C3 C2 C1 . . 117.81(8) ?
C3 C2 C7 . . 121.33(9) ?
C1 C2 C7 . . 120.85(8) ?
C25 O3 C22 . . 106.63(8) ?
C4 C3 C2 . . 123.65(9) ?
C4 C3 H3 . . 118.2 ?
C2 C3 H3 . . 118.2 ?
C5 C4 C3 . . 116.97(8) ?
C5 C4 C11 . . 120.40(8) ?
C3 C4 C11 . . 122.62(9) ?
C28 O4 Al2 . . 131.95(7) ?
C4 C5 C6 . . 121.71(9) ?
C4 C5 H5 . . 119.1 ?
C6 C5 H5 . . 119.1 ?
C47 O5 C44 . . 106.60(8) ?
C5 C6 C1 . . 120.31(8) ?
C5 C6 C15 . . 119.21(8) ?
C1 C6 C15 . . 120.34(8) ?
C52 O6 C49 . . 106.75(9) ?
C2 C7 C9 . . 110.07(8) ?
C2 C7 C10 . . 112.31(9) ?
C9 C7 C10 . . 107.59(9) ?
C2 C7 C8 . . 109.73(9) ?
C9 C7 C8 . . 110.16(9) ?
C10 C7 C8 . . 106.92(9) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C7 C10 H10A . . 109.5 ?
C7 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C7 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C4 C11 C12 . . 112.35(9) ?
C4 C11 C14 . . 110.18(8) ?
C12 C11 C14 . . 107.68(9) ?
C4 C11 C13 . . 109.05(9) ?
C12 C11 C13 . . 108.92(9) ?
C14 C11 C13 . . 108.58(10) ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 C14 H14A . . 109.5 ?
C11 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C11 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
N1 C15 C6 . . 114.49(8) ?
N1 C15 H15A . . 108.6 ?
C6 C15 H15A . . 108.6 ?
N1 C15 H15B . . 108.6 ?
C6 C15 H15B . . 108.6 ?
H15A C15 H15B . . 107.6 ?
C20 C19 C18 . . 106.27(10) ?
C20 C19 H19 . . 126.9 ?
C18 C19 H19 . . 126.9 ?
C17 C18 C19 . . 106.78(10) ?
C17 C18 H18 . . 126.6 ?
C19 C18 H18 . . 126.6 ?
C18 C17 O2 . . 109.82(9) ?
C18 C17 C16 . . 131.65(9) ?
O2 C17 C16 . . 118.32(8) ?
C17 C16 N1 . . 116.18(8) ?
C17 C16 H16A . . 108.2 ?
N1 C16 H16A . . 108.2 ?
C17 C16 H16B . . 108.2 ?
N1 C16 H16B . . 108.2 ?
H16A C16 H16B . . 107.4 ?
C19 C20 O2 . . 110.75(10) ?
C19 C20 H20 . . 124.6 ?
O2 C20 H20 . . 124.6 ?
C22 C21 N1 . . 114.08(8) ?
C22 C21 H21A . . 108.7 ?
N1 C21 H21A . . 108.7 ?
C22 C21 H21B . . 108.7 ?
N1 C21 H21B . . 108.7 ?
H21A C21 H21B . . 107.6 ?
C23 C22 O3 . . 109.96(9) ?
C23 C22 C21 . . 132.31(9) ?
O3 C22 C21 . . 117.69(8) ?
C22 C23 C24 . . 106.57(9) ?
C22 C23 H23 . . 126.7 ?
C24 C23 H23 . . 126.7 ?
C25 C24 C23 . . 106.38(9) ?
C25 C24 H24 . . 126.8 ?
C23 C24 H24 . . 126.8 ?
C24 C25 O3 . . 110.46(9) ?
C24 C25 H25 . . 124.8 ?
O3 C25 H25 . . 124.8 ?
Al1 C26 H26A . . 109.5 ?
Al1 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
Al1 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
Al1 C27 H27A . . 109.5 ?
Al1 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
Al1 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
O4 C28 C29 . . 119.31(8) ?
O4 C28 C33 . . 121.18(8) ?
C29 C28 C33 . . 119.50(8) ?
C30 C29 C28 . . 120.56(8) ?
C30 C29 C42 . . 119.44(8) ?
C28 C29 C42 . . 119.91(8) ?
C29 C30 C31 . . 121.33(9) ?
C29 C30 H30 . . 119.3 ?
C31 C30 H30 . . 119.3 ?
C32 C31 C30 . . 117.10(9) ?
C32 C31 C38 . . 122.16(9) ?
C30 C31 C38 . . 120.70(9) ?
C31 C32 C33 . . 123.76(9) ?
C31 C32 H32 . . 118.1 ?
C33 C32 H32 . . 118.1 ?
C32 C33 C28 . . 117.70(8) ?
C32 C33 C34 . . 121.40(9) ?
C28 C33 C34 . . 120.89(8) ?
C33 C34 C37 . . 111.96(9) ?
C33 C34 C36 . . 109.96(8) ?
C37 C34 C36 . . 107.80(9) ?
C33 C34 C35 . . 109.88(9) ?
C37 C34 C35 . . 107.09(9) ?
C36 C34 C35 . . 110.09(10) ?
C34 C35 H35A . . 109.5 ?
C34 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C34 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C34 C36 H36A . . 109.5 ?
C34 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C34 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C34 C37 H37A . . 109.5 ?
C34 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C34 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C41 C38 C31 . . 112.12(9) ?
C41 C38 C39 . . 107.33(10) ?
C31 C38 C39 . . 110.78(9) ?
C41 C38 C40 . . 109.85(11) ?
C31 C38 C40 . . 108.45(9) ?
C39 C38 C40 . . 108.23(10) ?
C38 C39 H39A . . 109.5 ?
C38 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C38 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C38 C40 H40A . . 109.5 ?
C38 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C38 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C38 C41 H41A . . 109.5 ?
C38 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C38 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
N2 C42 C29 . . 113.91(8) ?
N2 C42 H42A . . 108.8 ?
C29 C42 H42A . . 108.8 ?
N2 C42 H42B . . 108.8 ?
C29 C42 H42B . . 108.8 ?
H42A C42 H42B . . 107.7 ?
C44 C43 N2 . . 115.87(8) ?
C44 C43 H43A . . 108.3 ?
N2 C43 H43A . . 108.3 ?
C44 C43 H43B . . 108.3 ?
N2 C43 H43B . . 108.3 ?
H43A C43 H43B . . 107.4 ?
C45 C44 O5 . . 109.63(9) ?
C45 C44 C43 . . 132.26(10) ?
O5 C44 C43 . . 118.04(8) ?
C44 C45 C46 . . 106.93(10) ?
C44 C45 H45 . . 126.5 ?
C46 C45 H45 . . 126.5 ?
C47 C46 C45 . . 106.16(10) ?
C47 C46 H46 . . 126.9 ?
C45 C46 H46 . . 126.9 ?
C46 C47 O5 . . 110.67(10) ?
C46 C47 H47 . . 124.7 ?
O5 C47 H47 . . 124.7 ?
C49 C48 N2 . . 113.73(8) ?
C49 C48 H48A . . 108.8 ?
N2 C48 H48A . . 108.8 ?
C49 C48 H48B . . 108.8 ?
N2 C48 H48B . . 108.8 ?
H48A C48 H48B . . 107.7 ?
C50 C49 O6 . . 110.02(9) ?
C50 C49 C48 . . 132.27(9) ?
O6 C49 C48 . . 117.65(8) ?
C49 C50 C51 . . 106.18(10) ?
C49 C50 H50 . . 126.9 ?
C51 C50 H50 . . 126.9 ?
C52 C51 C50 . . 106.61(9) ?
C52 C51 H51 . . 126.7 ?
C50 C51 H51 . . 126.7 ?
C51 C52 O6 . . 110.43(10) ?
C51 C52 H52 . . 124.8 ?
O6 C52 H52 . . 124.8 ?
Al2 C53 H53A . . 109.5 ?
Al2 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
Al2 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
Al2 C54 H54A . . 109.5 ?
Al2 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
Al2 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C27 Al1 O1 C1 . . . . 113.01(10) ?
C26 Al1 O1 C1 . . . . -111.17(10) ?
N1 Al1 O1 C1 . . . . 0.30(10) ?
Al1 O1 C1 C6 . . . . 15.95(14) ?
Al1 O1 C1 C2 . . . . -164.67(7) ?
O1 C1 C2 C3 . . . . 177.25(8) ?
C6 C1 C2 C3 . . . . -3.38(13) ?
O1 C1 C2 C7 . . . . -3.55(13) ?
C6 C1 C2 C7 . . . . 175.82(8) ?
C1 C2 C3 C4 . . . . 0.61(14) ?
C7 C2 C3 C4 . . . . -178.58(9) ?
C2 C3 C4 C5 . . . . 1.52(14) ?
C2 C3 C4 C11 . . . . -177.46(9) ?
C53 Al2 O4 C28 . . . . -107.10(10) ?
C54 Al2 O4 C28 . . . . 116.97(10) ?
N2 Al2 O4 C28 . . . . 5.35(10) ?
C3 C4 C5 C6 . . . . -0.90(13) ?
C11 C4 C5 C6 . . . . 178.11(8) ?
C4 C5 C6 C1 . . . . -1.86(14) ?
C4 C5 C6 C15 . . . . 173.92(8) ?
O1 C1 C6 C5 . . . . -176.58(8) ?
C2 C1 C6 C5 . . . . 4.03(13) ?
O1 C1 C6 C15 . . . . 7.69(13) ?
C2 C1 C6 C15 . . . . -171.70(8) ?
C3 C2 C7 C9 . . . . -116.81(10) ?
C1 C2 C7 C9 . . . . 64.01(12) ?
C3 C2 C7 C10 . . . . 3.03(13) ?
C1 C2 C7 C10 . . . . -176.14(9) ?
C3 C2 C7 C8 . . . . 121.80(10) ?
C1 C2 C7 C8 . . . . -57.38(12) ?
C5 C4 C11 C12 . . . . 165.07(9) ?
C3 C4 C11 C12 . . . . -15.98(13) ?
C5 C4 C11 C14 . . . . 45.00(12) ?
C3 C4 C11 C14 . . . . -136.05(10) ?
C5 C4 C11 C13 . . . . -74.07(12) ?
C3 C4 C11 C13 . . . . 104.87(11) ?
C21 N1 C15 C6 . . . . -176.87(7) ?
C16 N1 C15 C6 . . . . -55.35(10) ?
Al1 N1 C15 C6 . . . . 64.13(8) ?
C5 C6 C15 N1 . . . . 130.75(9) ?
C1 C6 C15 N1 . . . . -53.48(11) ?
C20 C19 C18 C17 . . . . 0.36(13) ?
C19 C18 C17 O2 . . . . -0.13(12) ?
C19 C18 C17 C16 . . . . 174.45(10) ?
C20 O2 C17 C18 . . . . -0.16(12) ?
C20 O2 C17 C16 . . . . -175.55(9) ?
C18 C17 C16 N1 . . . . 111.92(12) ?
O2 C17 C16 N1 . . . . -73.88(11) ?
C15 N1 C16 C17 . . . . -54.62(10) ?
C21 N1 C16 C17 . . . . 64.60(10) ?
Al1 N1 C16 C17 . . . . -170.82(6) ?
C18 C19 C20 O2 . . . . -0.47(14) ?
C17 O2 C20 C19 . . . . 0.40(13) ?
C15 N1 C21 C22 . . . . -170.28(7) ?
C16 N1 C21 C22 . . . . 68.95(10) ?
Al1 N1 C21 C22 . . . . -55.23(9) ?
C25 O3 C22 C23 . . . . -0.68(11) ?
C25 O3 C22 C21 . . . . -178.44(8) ?
N1 C21 C22 C23 . . . . 107.00(12) ?
N1 C21 C22 O3 . . . . -75.84(11) ?
O3 C22 C23 C24 . . . . 0.53(11) ?
C21 C22 C23 C24 . . . . 177.86(10) ?
C22 C23 C24 C25 . . . . -0.18(12) ?
C23 C24 C25 O3 . . . . -0.24(12) ?
C22 O3 C25 C24 . . . . 0.56(12) ?
Al2 O4 C28 C29 . . . . -22.60(14) ?
Al2 O4 C28 C33 . . . . 158.39(8) ?
O4 C28 C29 C30 . . . . 178.36(9) ?
C33 C28 C29 C30 . . . . -2.60(13) ?
O4 C28 C29 C42 . . . . -5.14(13) ?
C33 C28 C29 C42 . . . . 173.89(8) ?
C28 C29 C30 C31 . . . . 1.27(14) ?
C42 C29 C30 C31 . . . . -175.24(8) ?
C29 C30 C31 C32 . . . . 0.28(14) ?
C29 C30 C31 C38 . . . . -177.35(9) ?
C30 C31 C32 C33 . . . . -0.49(14) ?
C38 C31 C32 C33 . . . . 177.11(9) ?
C31 C32 C33 C28 . . . . -0.82(14) ?
C31 C32 C33 C34 . . . . 178.13(9) ?
O4 C28 C33 C32 . . . . -178.64(9) ?
C29 C28 C33 C32 . . . . 2.34(13) ?
O4 C28 C33 C34 . . . . 2.40(14) ?
C29 C28 C33 C34 . . . . -176.61(8) ?
C32 C33 C34 C37 . . . . -1.66(13) ?
C28 C33 C34 C37 . . . . 177.26(9) ?
C32 C33 C34 C36 . . . . 118.16(11) ?
C28 C33 C34 C36 . . . . -62.92(12) ?
C32 C33 C34 C35 . . . . -120.52(11) ?
C28 C33 C34 C35 . . . . 58.40(12) ?
C32 C31 C38 C41 . . . . 19.61(14) ?
C30 C31 C38 C41 . . . . -162.88(11) ?
C32 C31 C38 C39 . . . . 139.49(10) ?
C30 C31 C38 C39 . . . . -43.00(13) ?
C32 C31 C38 C40 . . . . -101.87(12) ?
C30 C31 C38 C40 . . . . 75.65(13) ?
C48 N2 C42 C29 . . . . 177.74(7) ?
C43 N2 C42 C29 . . . . 56.09(10) ?
Al2 N2 C42 C29 . . . . -64.82(8) ?
C30 C29 C42 N2 . . . . -129.22(9) ?
C28 C29 C42 N2 . . . . 54.25(11) ?
C42 N2 C43 C44 . . . . 55.17(10) ?
C48 N2 C43 C44 . . . . -64.21(10) ?
Al2 N2 C43 C44 . . . . 171.85(6) ?
C47 O5 C44 C45 . . . . 0.32(12) ?
C47 O5 C44 C43 . . . . 177.75(9) ?
N2 C43 C44 C45 . . . . -110.30(13) ?
N2 C43 C44 O5 . . . . 72.96(11) ?
O5 C44 C45 C46 . . . . -0.35(12) ?
C43 C44 C45 C46 . . . . -177.29(10) ?
C44 C45 C46 C47 . . . . 0.25(13) ?
C45 C46 C47 O5 . . . . -0.06(13) ?
C44 O5 C47 C46 . . . . -0.15(12) ?
C42 N2 C48 C49 . . . . 171.53(7) ?
C43 N2 C48 C49 . . . . -67.77(10) ?
Al2 N2 C48 C49 . . . . 57.28(9) ?
C52 O6 C49 C50 . . . . 0.82(11) ?
C52 O6 C49 C48 . . . . 178.33(8) ?
N2 C48 C49 C50 . . . . -107.42(12) ?
N2 C48 C49 O6 . . . . 75.74(11) ?
O6 C49 C50 C51 . . . . -0.62(11) ?
C48 C49 C50 C51 . . . . -177.64(10) ?
C49 C50 C51 C52 . . . . 0.17(12) ?
C50 C51 C52 O6 . . . . 0.33(13) ?
C49 O6 C52 C51 . . . . -0.71(12) ?


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_tBufuranlargecryatal
_database_code_depnum_ccdc_archive 'CCDC 1551838'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C25 H33 N O3'
_chemical_formula_sum            'C25 H33 N O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         395.52

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.3409(19)
_cell_length_b                   6.4457(6)
_cell_length_c                   38.253(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.468(7)
_cell_angle_gamma                90
_cell_volume                     4501.7(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.5645
_cell_measurement_theta_max      24.739
_cell_measurement_temperature    100

_exptl_crystal_description       rectangular
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712

_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_T_max  0.985

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100

_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I\mus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker d8 venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            30413
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         24.76
_diffrn_reflns_theta_full        24.76
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44

_refine_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_number_total             3850
_reflns_number_gt                3527
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1634
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_number_reflns         3850
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0217P)²+27.3858P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'XS, VERSION 2013/1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 717)'
_computing_publication_material  'Bruker SHELXL (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.54105(12) 0.8555(4) 0.29099(6) 0.0274(6) Uani d . . . 1 . .
H H1 0.766(2) 0.483(6) 0.3513(10) 0.035(11) Uiso d . . . 1 . .
C C1 0.65890(16) 0.7979(5) 0.32387(8) 0.0183(6) Uani d . . . 1 . .
H H1A 0.6733 0.7935 0.2996 0.022 Uiso calc U . R 1 . .
H H1B 0.6916 0.8978 0.3373 0.022 Uiso calc U . R 1 . .
N N1 0.67045(13) 0.5895(4) 0.33982(6) 0.0169(5) Uani d . . . 1 . .
O O2 0.70296(12) 0.2504(4) 0.28614(6) 0.0275(5) Uani d . . . 1 . .
C C2 0.58201(16) 0.8757(4) 0.32282(7) 0.0176(6) Uani d . . . 1 . .
C C3 0.54059(17) 0.9548(5) 0.34665(8) 0.0215(7) Uani d . . . 1 . .
H H3 0.5559 0.9838 0.3706 0.026 Uiso calc U . R 1 . .
O O3 0.79689(11) 0.4065(3) 0.36490(5) 0.0194(5) Uani d . . . 1 . .
C C5 0.47236(19) 0.9265(6) 0.29613(10) 0.0339(8) Uani d . . . 1 . .
H H5 0.4324 0.9316 0.2784 0.041 Uiso calc U . R 1 . .
C C4 0.46917(18) 0.9872(5) 0.32919(9) 0.0279(8) Uani d . . . 1 . .
H H4 0.4277 1.0412 0.3392 0.033 Uiso calc U . R 1 . .
C C7 0.64225(16) 0.3731(5) 0.28686(8) 0.0186(6) Uani d . . . 1 . .
C C6 0.62181(16) 0.4304(5) 0.32224(7) 0.0172(6) Uani d . . . 1 . .
H H6A 0.5709 0.4831 0.32 0.021 Uiso calc U . R 1 . .
H H6B 0.6233 0.3045 0.3371 0.021 Uiso calc U . R 1 . .
C C25 0.68857(19) 0.0248(6) 0.50501(8) 0.0327(8) Uani d . . . 1 . .
H H25A 0.7323 -0.0555 0.5009 0.049 Uiso calc U . R 1 . .
H H25B 0.6627 -0.0439 0.5231 0.049 Uiso calc U . R 1 . .
H H25C 0.7031 0.1647 0.5129 0.049 Uiso calc U . R 1 . .
C C24 0.6124(2) -0.1805(6) 0.46053(9) 0.0339(9) Uani d . . . 1 . .
H H24A 0.5783 -0.1754 0.4392 0.051 Uiso calc U . R 1 . .
H H24B 0.5879 -0.2418 0.4797 0.051 Uiso calc U . R 1 . .
H H24C 0.655 -0.2652 0.4562 0.051 Uiso calc U . R 1 . .
C C23 0.5724(2) 0.1698(7) 0.47915(10) 0.0443(11) Uani d . . . 1 . .
H H23A 0.5355 0.1715 0.4588 0.066 Uiso calc U . R 1 . .
H H23B 0.5887 0.3119 0.4847 0.066 Uiso calc U . R 1 . .
H H23C 0.551 0.11 0.4994 0.066 Uiso calc U . R 1 . .
C C22 0.63759(16) 0.0393(5) 0.47064(8) 0.0198(7) Uani d . . . 1 . .
C C21 0.86094(17) -0.0171(5) 0.36163(8) 0.0213(7) Uani d . . . 1 . .
H H21A 0.8469 0.103 0.3468 0.032 Uiso calc U . R 1 . .
H H21B 0.8258 -0.1299 0.3563 0.032 Uiso calc U . R 1 . .
H H21C 0.91 -0.0635 0.3571 0.032 Uiso calc U . R 1 . .
C C20 0.87990(17) -0.1518(5) 0.42246(8) 0.0251(7) Uani d . . . 1 . .
H H20A 0.8412 -0.2554 0.4175 0.038 Uiso calc U . R 1 . .
H H20B 0.8839 -0.1164 0.4475 0.038 Uiso calc U . R 1 . .
H H20C 0.9266 -0.2086 0.4164 0.038 Uiso calc U . R 1 . .
C C19 0.92112(16) 0.2067(5) 0.41025(8) 0.0244(7) Uani d . . . 1 . .
H H19A 0.9686 0.1522 0.4047 0.037 Uiso calc U . R 1 . .
H H19B 0.9231 0.2375 0.4354 0.037 Uiso calc U . R 1 . .
H H19C 0.9099 0.334 0.3968 0.037 Uiso calc U . R 1 . .
C C18 0.86108(15) 0.0441(5) 0.40054(8) 0.0186(7) Uani d . . . 1 . .
C C17 0.75788(15) 0.3128(5) 0.38934(7) 0.0152(6) Uani d . . . 1 . .
C C16 0.78634(15) 0.1356(5) 0.40763(7) 0.0154(6) Uani d . . . 1 . .
C C15 0.74489(15) 0.0530(5) 0.43304(7) 0.0160(6) Uani d . . . 1 . .
H H15 0.7632 -0.0665 0.4455 0.019 Uiso calc U . R 1 . .
C C14 0.67818(16) 0.1351(5) 0.44126(7) 0.0171(6) Uani d . . . 1 . .
C C13 0.65154(15) 0.3053(5) 0.42193(7) 0.0170(6) Uani d . . . 1 . .
H H13 0.6054 0.3616 0.4263 0.02 Uiso calc U . R 1 . .
C C8 0.61249(18) 0.4100(6) 0.25403(8) 0.0289(8) Uani d . . . 1 . .
H H8 0.5704 0.4916 0.2473 0.035 Uiso calc U . R 1 . .
C C9 0.6570(2) 0.3015(6) 0.23112(8) 0.0348(9) Uani d . . . 1 . .
H H9 0.6501 0.2966 0.2062 0.042 Uiso calc U . R 1 . .
C C12 0.69029(16) 0.3964(5) 0.39635(7) 0.0174(6) Uani d . . . 1 . .
C C11 0.66219(16) 0.5926(5) 0.37788(7) 0.0176(6) Uani d . . . 1 . .
H H11A 0.6098 0.6105 0.3814 0.021 Uiso calc U . R 1 . .
H H11B 0.6892 0.7131 0.3887 0.021 Uiso calc U . R 1 . .
C C10 0.7093(2) 0.2100(6) 0.25145(9) 0.0342(9) Uani d . . . 1 . .
H H10 0.7467 0.1266 0.2431 0.041 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C5 . 1.372(4) ?
O1 C2 . 1.375(4) ?
C1 N1 . 1.482(4) ?
C1 C2 . 1.494(4) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
N1 C6 . 1.478(4) ?
N1 C11 . 1.478(4) ?
O2 C7 . 1.368(4) ?
O2 C10 . 1.368(4) ?
C2 C3 . 1.342(4) ?
C3 C4 . 1.428(5) ?
C3 H3 . 0.95 ?
O3 C17 . 1.370(3) ?
O3 H1 . 0.89(4) ?
C5 C4 . 1.331(5) ?
C5 H5 . 0.95 ?
C4 H4 . 0.95 ?
C7 C8 . 1.342(4) ?
C7 C6 . 1.485(4) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C25 C22 . 1.542(4) ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C24 C22 . 1.528(5) ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C23 C22 . 1.523(5) ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C22 C14 . 1.536(4) ?
C21 C18 . 1.540(4) ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C20 C18 . 1.537(4) ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C19 C18 . 1.540(4) ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C18 C16 . 1.540(4) ?
C17 C12 . 1.401(4) ?
C17 C16 . 1.413(4) ?
C16 C15 . 1.395(4) ?
C15 C14 . 1.396(4) ?
C15 H15 . 0.95 ?
C14 C13 . 1.386(4) ?
C13 C12 . 1.393(4) ?
C13 H13 . 0.95 ?
C8 C9 . 1.436(5) ?
C8 H8 . 0.95 ?
C9 C10 . 1.315(5) ?
C9 H9 . 0.95 ?
C12 C11 . 1.514(4) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C10 H10 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 O1 C2 . . 105.9(2) ?
N1 C1 C2 . . 114.4(2) ?
N1 C1 H1A . . 108.7 ?
C2 C1 H1A . . 108.7 ?
N1 C1 H1B . . 108.7 ?
C2 C1 H1B . . 108.7 ?
H1A C1 H1B . . 107.6 ?
C6 N1 C11 . . 110.1(2) ?
C6 N1 C1 . . 112.6(2) ?
C11 N1 C1 . . 111.7(2) ?
C7 O2 C10 . . 105.9(3) ?
C3 C2 O1 . . 109.9(3) ?
C3 C2 C1 . . 134.7(3) ?
O1 C2 C1 . . 115.3(2) ?
C2 C3 C4 . . 106.9(3) ?
C2 C3 H3 . . 126.5 ?
C4 C3 H3 . . 126.5 ?
C17 O3 H1 . . 107.(2) ?
C4 C5 O1 . . 111.0(3) ?
C4 C5 H5 . . 124.5 ?
O1 C5 H5 . . 124.5 ?
C5 C4 C3 . . 106.3(3) ?
C5 C4 H4 . . 126.9 ?
C3 C4 H4 . . 126.9 ?
C8 C7 O2 . . 110.1(3) ?
C8 C7 C6 . . 133.9(3) ?
O2 C7 C6 . . 116.0(3) ?
N1 C6 C7 . . 113.2(2) ?
N1 C6 H6A . . 108.9 ?
C7 C6 H6A . . 108.9 ?
N1 C6 H6B . . 108.9 ?
C7 C6 H6B . . 108.9 ?
H6A C6 H6B . . 107.8 ?
C22 C25 H25A . . 109.5 ?
C22 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C22 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C22 C24 H24A . . 109.5 ?
C22 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C22 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C23 C22 C24 . . 110.0(3) ?
C23 C22 C14 . . 112.3(3) ?
C24 C22 C14 . . 110.1(3) ?
C23 C22 C25 . . 106.0(3) ?
C24 C22 C25 . . 107.7(3) ?
C14 C22 C25 . . 110.6(2) ?
C18 C21 H21A . . 109.5 ?
C18 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C18 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C18 C20 H20A . . 109.5 ?
C18 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C18 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C20 C18 C21 . . 107.2(3) ?
C20 C18 C19 . . 108.0(2) ?
C21 C18 C19 . . 110.1(2) ?
C20 C18 C16 . . 112.1(2) ?
C21 C18 C16 . . 110.4(2) ?
C19 C18 C16 . . 109.0(2) ?
O3 C17 C12 . . 119.4(3) ?
O3 C17 C16 . . 120.1(3) ?
C12 C17 C16 . . 120.5(3) ?
C15 C16 C17 . . 117.0(3) ?
C15 C16 C18 . . 122.0(3) ?
C17 C16 C18 . . 121.0(3) ?
C16 C15 C14 . . 124.0(3) ?
C16 C15 H15 . . 118.0 ?
C14 C15 H15 . . 118.0 ?
C13 C14 C15 . . 116.9(3) ?
C13 C14 C22 . . 122.6(3) ?
C15 C14 C22 . . 120.6(3) ?
C14 C13 C12 . . 122.1(3) ?
C14 C13 H13 . . 119.0 ?
C12 C13 H13 . . 119.0 ?
C7 C8 C9 . . 106.3(3) ?
C7 C8 H8 . . 126.9 ?
C9 C8 H8 . . 126.9 ?
C10 C9 C8 . . 106.4(3) ?
C10 C9 H9 . . 126.8 ?
C8 C9 H9 . . 126.8 ?
C13 C12 C17 . . 119.5(3) ?
C13 C12 C11 . . 120.4(3) ?
C17 C12 C11 . . 120.0(3) ?
N1 C11 C12 . . 112.7(2) ?
N1 C11 H11A . . 109.1 ?
C12 C11 H11A . . 109.1 ?
N1 C11 H11B . . 109.1 ?
C12 C11 H11B . . 109.1 ?
H11A C11 H11B . . 107.8 ?
C9 C10 O2 . . 111.3(3) ?
C9 C10 H10 . . 124.4 ?
O2 C10 H10 . . 124.4 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 C1 N1 C6 . . . . 56.4(3) ?
C2 C1 N1 C11 . . . . -68.1(3) ?
C5 O1 C2 C3 . . . . 0.2(3) ?
C5 O1 C2 C1 . . . . 177.3(3) ?
N1 C1 C2 C3 . . . . 75.9(4) ?
N1 C1 C2 O1 . . . . -100.3(3) ?
O1 C2 C3 C4 . . . . 0.0(4) ?
C1 C2 C3 C4 . . . . -176.3(3) ?
C2 O1 C5 C4 . . . . -0.4(4) ?
O1 C5 C4 C3 . . . . 0.4(4) ?
C2 C3 C4 C5 . . . . -0.3(4) ?
C10 O2 C7 C8 . . . . -0.7(3) ?
C10 O2 C7 C6 . . . . 177.3(3) ?
C11 N1 C6 C7 . . . . -162.7(2) ?
C1 N1 C6 C7 . . . . 72.0(3) ?
C8 C7 C6 N1 . . . . -108.0(4) ?
O2 C7 C6 N1 . . . . 74.6(3) ?
O3 C17 C16 C15 . . . . 177.7(2) ?
C12 C17 C16 C15 . . . . -1.3(4) ?
O3 C17 C16 C18 . . . . -0.1(4) ?
C12 C17 C16 C18 . . . . -179.1(3) ?
C20 C18 C16 C15 . . . . 4.1(4) ?
C21 C18 C16 C15 . . . . 123.6(3) ?
C19 C18 C16 C15 . . . . -115.4(3) ?
C20 C18 C16 C17 . . . . -178.1(3) ?
C21 C18 C16 C17 . . . . -58.7(4) ?
C19 C18 C16 C17 . . . . 62.3(3) ?
C17 C16 C15 C14 . . . . -0.2(4) ?
C18 C16 C15 C14 . . . . 177.6(3) ?
C16 C15 C14 C13 . . . . 2.0(4) ?
C16 C15 C14 C22 . . . . -177.6(3) ?
C23 C22 C14 C13 . . . . -8.2(4) ?
C24 C22 C14 C13 . . . . 114.7(3) ?
C25 C22 C14 C13 . . . . -126.4(3) ?
C23 C22 C14 C15 . . . . 171.4(3) ?
C24 C22 C14 C15 . . . . -65.7(4) ?
C25 C22 C14 C15 . . . . 53.2(4) ?
C15 C14 C13 C12 . . . . -2.4(4) ?
C22 C14 C13 C12 . . . . 177.2(3) ?
O2 C7 C8 C9 . . . . 0.6(4) ?
C6 C7 C8 C9 . . . . -176.9(3) ?
C7 C8 C9 C10 . . . . -0.2(4) ?
C14 C13 C12 C17 . . . . 1.0(4) ?
C14 C13 C12 C11 . . . . -175.0(3) ?
O3 C17 C12 C13 . . . . -178.1(3) ?
C16 C17 C12 C13 . . . . 0.9(4) ?
O3 C17 C12 C11 . . . . -2.0(4) ?
C16 C17 C12 C11 . . . . 176.9(3) ?
C6 N1 C11 C12 . . . . 67.2(3) ?
C1 N1 C11 C12 . . . . -166.9(2) ?
C13 C12 C11 N1 . . . . -138.7(3) ?
C17 C12 C11 N1 . . . . 45.3(4) ?
C8 C9 C10 O2 . . . . -0.2(4) ?
C7 O2 C10 C9 . . . . 0.6(4) ?

####################################################################### 
# 
# 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_'complex2_LAlMeCl'
_database_code_depnum_ccdc_archive 'CCDC 1563972'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H35 Al Cl N O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         471.98

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   21.164(3)
_cell_length_b                   10.0463(13)
_cell_length_c                   26.332(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.398(4)
_cell_angle_gamma                90
_cell_volume                     5176.3(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9689
_cell_measurement_theta_min      2.2874
_cell_measurement_theta_max      27.5367
_cell_measurement_temperature    133

_exptl_crystal_description       rectangle
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.423
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.098
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2016

_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.74

_exptl_special_details           
;
;

_diffrn_ambient_temperature      133

_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I\mus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            173047
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32

_refine_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_number_total             11382
_reflns_number_gt                8703
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1362
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.070
_refine_ls_number_reflns         11382
_refine_ls_number_parameters     595
_refine_ls_number_restraints     72
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+6.3558P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.677
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 717)'
_computing_publication_material  'Bruker SHELXL (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1A 0.44326(4) 0.58087(9) 0.74799(3) 0.02863(19) Uani d U P D 0.858(2) A 1
Al Al1 0.36550(3) 0.61097(7) 0.66827(3) 0.01985(15) Uani d U . D 1.0 . .
O O1 0.34687(8) 0.45724(16) 0.63635(6) 0.0253(4) Uani d . . . 1.0 . .
O O2 0.14092(8) 0.78903(15) 0.66585(6) 0.0238(3) Uani d . . . 1.0 . .
O O3 0.27691(7) 0.95047(14) 0.69489(6) 0.0203(3) Uani d . . . 1.0 . .
N N1A 0.27891(8) 0.63680(16) 0.68120(7) 0.0145(3) Uani d . . . 1.0 . .
C C26A 0.38270(18) 0.7560(3) 0.62537(15) 0.02863(19) Uani d U P D 0.858(2) A 1
H H26A 0.420462 0.811162 0.649379 0.043 Uiso calc . P GR 0.858(2) A 1
H H26B 0.341477 0.810718 0.609421 0.043 Uiso calc . P GR 0.858(2) A 1
H H26C 0.394751 0.71862 0.595875 0.043 Uiso calc . P GR 0.858(2) A 1
C C1 0.29048(10) 0.3804(2) 0.62179(8) 0.0172(4) Uani d . . . 1.0 . .
C C2 0.24335(10) 0.4020(2) 0.64676(8) 0.0152(4) Uani d . . . 1.0 . .
C C3 0.18331(10) 0.3286(2) 0.63067(8) 0.0163(4) Uani d . . . 1.0 . .
H H3 0.151356 0.346126 0.647213 0.02 Uiso calc . . R 1.0 . .
C C4 0.16898(10) 0.2296(2) 0.59068(8) 0.0177(4) Uani d . . . 1.0 . .
C C5 0.21775(11) 0.2072(2) 0.56786(8) 0.0186(4) Uani d . . . 1.0 . .
H H5 0.208947 0.139596 0.540813 0.022 Uiso calc . . R 1.0 . .
C C6 0.27865(10) 0.2786(2) 0.58254(8) 0.0176(4) Uani d . . . 1.0 . .
C C7 0.25929(10) 0.49990(19) 0.69366(8) 0.0148(4) Uani d . . . 1.0 . .
H H7A 0.218729 0.507918 0.70351 0.018 Uiso calc . . R 1.0 . .
H H7B 0.297178 0.463871 0.726045 0.018 Uiso calc . . R 1.0 . .
C C8 0.10069(11) 0.1546(2) 0.57082(9) 0.0226(5) Uani d . . . 1.0 . .
C C9 0.04584(12) 0.2450(3) 0.53113(11) 0.0367(6) Uani d . . . 1.0 . .
H H9A 0.044499 0.329274 0.549445 0.055 Uiso calc . . GR 1.0 . .
H H9B 0.001219 0.201138 0.519778 0.055 Uiso calc . . GR 1.0 . .
H H9C 0.056668 0.262573 0.498727 0.055 Uiso calc . . GR 1.0 . .
C C10 0.08016(13) 0.1208(3) 0.61917(10) 0.0344(6) Uani d . . . 1.0 . .
H H10A 0.115894 0.066211 0.645823 0.052 Uiso calc . . GR 1.0 . .
H H10B 0.037005 0.071248 0.605746 0.052 Uiso calc . . GR 1.0 . .
H H10C 0.074437 0.203174 0.636869 0.052 Uiso calc . . GR 1.0 . .
C C11 0.10463(14) 0.0239(3) 0.54259(13) 0.0437(7) Uani d . . . 1.0 . .
H H11A 0.11088 0.042899 0.508292 0.065 Uiso calc . . GR 1.0 . .
H H11B 0.062193 -0.026268 0.53447 0.065 Uiso calc . . GR 1.0 . .
H H11C 0.143335 -0.028683 0.566875 0.065 Uiso calc . . GR 1.0 . .
C C12 0.33164(11) 0.2465(2) 0.55737(9) 0.0224(5) Uani d . . . 1.0 . .
C C13 0.34151(14) 0.3673(3) 0.52528(10) 0.0322(6) Uani d . . . 1.0 . .
H H13A 0.298663 0.386001 0.494251 0.048 Uiso calc . . GR 1.0 . .
H H13B 0.377529 0.347853 0.511536 0.048 Uiso calc . . GR 1.0 . .
H H13C 0.354612 0.444968 0.549582 0.048 Uiso calc . . GR 1.0 . .
C C14 0.40010(12) 0.2081(3) 0.60309(10) 0.0340(6) Uani d . . . 1.0 . .
H H14A 0.417385 0.283294 0.62829 0.051 Uiso calc . . GR 1.0 . .
H H14B 0.433248 0.185186 0.58674 0.051 Uiso calc . . GR 1.0 . .
H H14C 0.393268 0.131217 0.623354 0.051 Uiso calc . . GR 1.0 . .
C C15 0.30933(14) 0.1283(3) 0.51761(10) 0.0318(6) Uani d . . . 1.0 . .
H H15A 0.30465 0.048831 0.537504 0.048 Uiso calc . . GR 1.0 . .
H H15B 0.343748 0.111967 0.501841 0.048 Uiso calc . . GR 1.0 . .
H H15C 0.265344 0.148444 0.488101 0.048 Uiso calc . . GR 1.0 . .
C C16 0.22280(10) 0.6931(2) 0.63075(8) 0.0179(4) Uani d . . . 1.0 . .
H H16A 0.23559 0.784966 0.62498 0.022 Uiso calc . . R 1.0 . .
H H16B 0.220677 0.639709 0.598535 0.022 Uiso calc . . R 1.0 . .
C C17 0.15335(11) 0.6965(2) 0.63235(8) 0.0193(4) Uani d . . . 1.0 . .
C C18 0.09564(11) 0.6278(2) 0.60465(9) 0.0260(5) Uani d . . . 1.0 . .
H H18 0.090388 0.558363 0.578869 0.031 Uiso calc . . R 1.0 . .
C C19 0.04396(11) 0.6798(2) 0.62160(10) 0.0294(5) Uani d . . . 1.0 . .
H H19 -0.002344 0.651798 0.609252 0.035 Uiso calc . . R 1.0 . .
C C20 0.07348(11) 0.7757(2) 0.65825(10) 0.0281(5) Uani d . . . 1.0 . .
H H20 0.05086 0.827331 0.676453 0.034 Uiso calc . . R 1.0 . .
C C21 0.29074(10) 0.7233(2) 0.73106(8) 0.0161(4) Uani d . . . 1.0 . .
H H21A 0.246659 0.736414 0.735322 0.019 Uiso calc . . R 1.0 . .
H H21B 0.321879 0.676139 0.764146 0.019 Uiso calc . . R 1.0 . .
C C22 0.32047(10) 0.8560(2) 0.72796(8) 0.0173(4) Uani d . . . 1.0 . .
C C23 0.38389(11) 0.9072(2) 0.75259(9) 0.0231(5) Uani d . . . 1.0 . .
H H23 0.423107 0.862567 0.777329 0.028 Uiso calc . . R 1.0 . .
C C24 0.38041(13) 1.0418(2) 0.73412(10) 0.0279(5) Uani d . . . 1.0 . .
H H24 0.416846 1.104186 0.744239 0.034 Uiso calc . . R 1.0 . .
C C25 0.31541(12) 1.0627(2) 0.69961(9) 0.0260(5) Uani d . . . 1.0 . .
H H25 0.298554 1.144144 0.681064 0.031 Uiso calc . . R 1.0 . .
Cl Cl2A 0.55083(4) 0.21113(9) 0.74626(3) 0.02660(18) Uani d U P D 0.855(2) B 1
Al Al2 0.62492(3) 0.24612(6) 0.82711(3) 0.01782(14) Uani d U . D 1.0 . .
O O4 0.64271(7) 0.09420(15) 0.86097(6) 0.0231(3) Uani d . . . 1.0 . .
O O5 0.71872(7) 0.58319(14) 0.80238(6) 0.0201(3) Uani d . . . 1.0 . .
O O6 0.85501(8) 0.41876(16) 0.83933(6) 0.0248(3) Uani d . . . 1.0 . .
N N1B 0.71377(8) 0.26949(16) 0.81717(7) 0.0144(3) Uani d . . . 1.0 . .
C C52A 0.61556(18) 0.3904(4) 0.87724(15) 0.02660(18) Uani d U P D 0.855(2) B 1
H H52A 0.609238 0.476584 0.858502 0.04 Uiso calc . P GR 0.855(2) B 1
H H52B 0.656958 0.393149 0.910837 0.04 Uiso calc . P GR 0.855(2) B 1
H H52C 0.575936 0.371502 0.886695 0.04 Uiso calc . P GR 0.855(2) B 1
C C27 0.69784(10) 0.0138(2) 0.87596(8) 0.0163(4) Uani d . . . 1.0 . .
C C28 0.74722(10) 0.0342(2) 0.85297(8) 0.0163(4) Uani d . . . 1.0 . .
C C29 0.80660(10) -0.0413(2) 0.87076(8) 0.0164(4) Uani d . . . 1.0 . .
H H29 0.840235 -0.024245 0.855876 0.02 Uiso calc . . R 1.0 . .
C C30 0.81824(10) -0.1417(2) 0.90995(8) 0.0176(4) Uani d . . . 1.0 . .
C C31 0.76691(11) -0.1636(2) 0.93020(8) 0.0183(4) Uani d . . . 1.0 . .
H H31 0.773364 -0.232896 0.956252 0.022 Uiso calc . . R 1.0 . .
C C32 0.70665(10) -0.0893(2) 0.91428(8) 0.0179(4) Uani d . . . 1.0 . .
C C33 0.73424(10) 0.1313(2) 0.80631(8) 0.0161(4) Uani d . . . 1.0 . .
H H33A 0.697622 0.095163 0.773126 0.019 Uiso calc . . R 1.0 . .
H H33B 0.776181 0.138363 0.7983 0.019 Uiso calc . . R 1.0 . .
C C34 0.88507(11) -0.2207(2) 0.93008(9) 0.0217(5) Uani d . . . 1.0 . .
C C35 0.94195(13) -0.1335(3) 0.96964(11) 0.0389(6) Uani d . . . 1.0 . .
H H35A 0.946638 -0.05258 0.950608 0.058 Uiso calc . . GR 1.0 . .
H H35B 0.985151 -0.182898 0.982466 0.058 Uiso calc . . GR 1.0 . .
H H35C 0.930472 -0.109363 1.001155 0.058 Uiso calc . . GR 1.0 . .
C C36 0.90465(13) -0.2600(3) 0.88172(10) 0.0317(5) Uani d . . . 1.0 . .
H H36A 0.866908 -0.309378 0.854564 0.048 Uiso calc . . GR 1.0 . .
H H36B 0.945601 -0.316097 0.895021 0.048 Uiso calc . . GR 1.0 . .
H H36C 0.913946 -0.179551 0.864678 0.048 Uiso calc . . GR 1.0 . .
C C37 0.88020(14) -0.3497(2) 0.95961(11) 0.0342(6) Uani d . . . 1.0 . .
H H37A 0.872053 -0.327913 0.992889 0.051 Uiso calc . . GR 1.0 . .
H H37B 0.923068 -0.399469 0.969638 0.051 Uiso calc . . GR 1.0 . .
H H37C 0.842374 -0.40402 0.935177 0.051 Uiso calc . . GR 1.0 . .
C C38 0.65098(11) -0.1209(2) 0.93665(9) 0.0224(5) Uani d . . . 1.0 . .
C C39 0.64148(13) -0.0023(2) 0.97012(10) 0.0290(5) Uani d . . . 1.0 . .
H H39A 0.683773 0.012283 1.002211 0.044 Uiso calc . . GR 1.0 . .
H H39B 0.60407 -0.021438 0.982304 0.044 Uiso calc . . GR 1.0 . .
H H39C 0.630537 0.077802 0.947128 0.044 Uiso calc . . GR 1.0 . .
C C40 0.58322(12) -0.1525(3) 0.88861(10) 0.0313(5) Uani d . . . 1.0 . .
H H40A 0.569864 -0.076528 0.863396 0.047 Uiso calc . . GR 1.0 . .
H H40B 0.54752 -0.169822 0.902932 0.047 Uiso calc . . GR 1.0 . .
H H40C 0.589178 -0.231315 0.868946 0.047 Uiso calc . . GR 1.0 . .
C C41 0.66935(13) -0.2429(2) 0.97479(10) 0.0319(6) Uani d . . . 1.0 . .
H H41A 0.673392 -0.321424 0.954151 0.048 Uiso calc . . GR 1.0 . .
H H41B 0.633426 -0.257917 0.989076 0.048 Uiso calc . . GR 1.0 . .
H H41C 0.712946 -0.227115 1.005445 0.048 Uiso calc . . GR 1.0 . .
C C42 0.76745(10) 0.3252(2) 0.86897(8) 0.0161(4) Uani d . . . 1.0 . .
H H42A 0.75431 0.417492 0.873852 0.019 Uiso calc . . R 1.0 . .
H H42B 0.76677 0.272431 0.900505 0.019 Uiso calc . . R 1.0 . .
C C43 0.83858(11) 0.3273(2) 0.87124(8) 0.0196(4) Uani d . . . 1.0 . .
C C44 0.89505(11) 0.2592(3) 0.90257(10) 0.0285(5) Uani d . . . 1.0 . .
H H44 0.897533 0.190085 0.927872 0.034 Uiso calc . . R 1.0 . .
C C45 0.95037(12) 0.3117(3) 0.89017(11) 0.0350(6) Uani d . . . 1.0 . .
H H45 0.996893 0.285012 0.905984 0.042 Uiso calc . . R 1.0 . .
C C46 0.92375(11) 0.4059(3) 0.85193(11) 0.0309(5) Uani d . . . 1.0 . .
H H46 0.949068 0.456658 0.835761 0.037 Uiso calc . . R 1.0 . .
C C47 0.70600(10) 0.3543(2) 0.76774(8) 0.0166(4) Uani d . . . 1.0 . .
H H47A 0.751445 0.36606 0.765763 0.02 Uiso calc . . R 1.0 . .
H H47B 0.676511 0.306823 0.734108 0.02 Uiso calc . . R 1.0 . .
C C48 0.67612(10) 0.4873(2) 0.76884(8) 0.0169(4) Uani d . . . 1.0 . .
C C49 0.61356(11) 0.5400(2) 0.74185(9) 0.0225(5) Uani d . . . 1.0 . .
H H49 0.57502 0.495524 0.716117 0.027 Uiso calc . . R 1.0 . .
C C50 0.61629(12) 0.6753(2) 0.75931(10) 0.0262(5) Uani d . . . 1.0 . .
H H50 0.580039 0.73823 0.747499 0.031 Uiso calc . . R 1.0 . .
C C51 0.68018(12) 0.6961(2) 0.79571(9) 0.0238(5) Uani d . . . 1.0 . .
H H51 0.696393 0.777794 0.814266 0.029 Uiso calc . . R 1.0 . .
C C52B 0.5449(10) 0.240(3) 0.7562(7) 0.02660(18) Uani d U P D 0.145(2) B 2
H H52D 0.510158 0.180376 0.759605 0.04 Uiso calc . P GR 0.145(2) B 2
H H52E 0.559409 0.207462 0.727282 0.04 Uiso calc . P GR 0.145(2) B 2
H H52F 0.52572 0.329801 0.746769 0.04 Uiso calc . P GR 0.145(2) B 2
Cl Cl2B 0.6017(2) 0.3939(5) 0.86468(17) 0.02660(18) Uani d U P D 0.145(2) B 2
C C26B 0.4484(10) 0.608(3) 0.7366(8) 0.02863(19) Uani d U P D 0.142(2) A 2
H H26D 0.460712 0.699082 0.749955 0.043 Uiso calc . P GR 0.142(2) A 2
H H26E 0.486201 0.567505 0.729215 0.043 Uiso calc . P GR 0.142(2) A 2
H H26F 0.439489 0.55556 0.764588 0.043 Uiso calc . P GR 0.142(2) A 2
Cl Cl1B 0.3657(2) 0.7534(5) 0.61096(18) 0.02863(19) Uani d U P D 0.142(2) 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1A Al1 . 2.1386(10) ?
Al1 O1 . 1.7304(17) ?
Al1 N1A . 2.0042(18) ?
Al1 C26A . 1.961(4) ?
Al1 C26B . 1.978(15) ?
Al1 Cl1B . 2.081(5) ?
O1 C1 . 1.348(2) ?
O2 C17 . 1.375(3) ?
O2 C20 . 1.370(3) ?
O3 C22 . 1.377(3) ?
O3 C25 . 1.369(3) ?
N1A C7 . 1.509(2) ?
N1A C16 . 1.514(2) ?
N1A C21 . 1.514(2) ?
C26A H26A . 0.98 ?
C26A H26B . 0.98 ?
C26A H26C . 0.98 ?
C1 C2 . 1.405(3) ?
C1 C6 . 1.407(3) ?
C2 C3 . 1.388(3) ?
C2 C7 . 1.513(3) ?
C3 H3 . 0.95 ?
C3 C4 . 1.395(3) ?
C4 C5 . 1.396(3) ?
C4 C8 . 1.534(3) ?
C5 H5 . 0.95 ?
C5 C6 . 1.395(3) ?
C6 C12 . 1.539(3) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.530(3) ?
C8 C10 . 1.532(3) ?
C8 C11 . 1.526(3) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 C13 . 1.538(3) ?
C12 C14 . 1.539(3) ?
C12 C15 . 1.534(3) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C16 C17 . 1.487(3) ?
C17 C18 . 1.349(3) ?
C18 H18 . 0.95 ?
C18 C19 . 1.428(3) ?
C19 H19 . 0.95 ?
C19 C20 . 1.338(4) ?
C20 H20 . 0.95 ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C21 C22 . 1.490(3) ?
C22 C23 . 1.350(3) ?
C23 H23 . 0.95 ?
C23 C24 . 1.429(3) ?
C24 H24 . 0.95 ?
C24 C25 . 1.345(3) ?
C25 H25 . 0.95 ?
Cl2A Al2 . 2.1379(10) ?
Al2 O4 . 1.7351(16) ?
Al2 N1B . 2.0086(18) ?
Al2 C52A . 2.021(4) ?
Al2 C52B . 1.987(14) ?
Al2 Cl2B . 1.948(5) ?
O4 C27 . 1.348(2) ?
O5 C48 . 1.383(2) ?
O5 C51 . 1.369(3) ?
O6 C43 . 1.376(3) ?
O6 C46 . 1.370(3) ?
N1B C33 . 1.513(3) ?
N1B C42 . 1.511(2) ?
N1B C47 . 1.511(2) ?
C52A H52A . 0.98 ?
C52A H52B . 0.98 ?
C52A H52C . 0.98 ?
C27 C28 . 1.408(3) ?
C27 C32 . 1.408(3) ?
C28 C29 . 1.388(3) ?
C28 C33 . 1.510(3) ?
C29 H29 . 0.95 ?
C29 C30 . 1.396(3) ?
C30 C31 . 1.398(3) ?
C30 C34 . 1.530(3) ?
C31 H31 . 0.95 ?
C31 C32 . 1.397(3) ?
C32 C38 . 1.538(3) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 C35 . 1.532(3) ?
C34 C36 . 1.533(3) ?
C34 C37 . 1.535(3) ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 C39 . 1.540(3) ?
C38 C40 . 1.541(3) ?
C38 C41 . 1.538(3) ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 H42A . 0.99 ?
C42 H42B . 0.99 ?
C42 C43 . 1.484(3) ?
C43 C44 . 1.351(3) ?
C44 H44 . 0.95 ?
C44 C45 . 1.431(3) ?
C45 H45 . 0.95 ?
C45 C46 . 1.339(4) ?
C46 H46 . 0.95 ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C47 C48 . 1.484(3) ?
C48 C49 . 1.349(3) ?
C49 H49 . 0.95 ?
C49 C50 . 1.430(3) ?
C50 H50 . 0.95 ?
C50 C51 . 1.343(3) ?
C51 H51 . 0.95 ?
C52B H52D . 0.98 ?
C52B H52E . 0.98 ?
C52B H52F . 0.98 ?
C26B H26D . 0.98 ?
C26B H26E . 0.98 ?
C26B H26F . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Al1 Cl1A . . 107.36(7) ?
O1 Al1 N1A . . 98.29(7) ?
O1 Al1 C26A . . 116.19(12) ?
O1 Al1 C26B . . 112.8(9) ?
O1 Al1 Cl1B . . 108.94(14) ?
N1A Al1 Cl1A . . 105.25(6) ?
N1A Al1 Cl1B . . 106.77(13) ?
C26A Al1 Cl1A . . 115.35(11) ?
C26A Al1 N1A . . 112.59(11) ?
C26B Al1 N1A . . 113.5(8) ?
C26B Al1 Cl1B . . 115.1(8) ?
C1 O1 Al1 . . 131.46(13) ?
C20 O2 C17 . . 106.49(17) ?
C25 O3 C22 . . 106.17(17) ?
C7 N1A Al1 . . 105.32(12) ?
C7 N1A C16 . . 110.02(15) ?
C7 N1A C21 . . 107.64(14) ?
C16 N1A Al1 . . 111.20(12) ?
C21 N1A Al1 . . 111.22(12) ?
C21 N1A C16 . . 111.21(15) ?
Al1 C26A H26A . . 109.5 ?
Al1 C26A H26B . . 109.5 ?
Al1 C26A H26C . . 109.5 ?
H26A C26A H26B . . 109.5 ?
H26A C26A H26C . . 109.5 ?
H26B C26A H26C . . 109.5 ?
O1 C1 C2 . . 119.21(18) ?
O1 C1 C6 . . 121.03(18) ?
C2 C1 C6 . . 119.75(18) ?
C1 C2 C7 . . 120.32(18) ?
C3 C2 C1 . . 120.39(18) ?
C3 C2 C7 . . 119.20(17) ?
C2 C3 H3 . . 119.4 ?
C2 C3 C4 . . 121.29(19) ?
C4 C3 H3 . . 119.4 ?
C3 C4 C5 . . 117.12(19) ?
C3 C4 C8 . . 120.86(19) ?
C5 C4 C8 . . 121.93(18) ?
C4 C5 H5 . . 118.2 ?
C6 C5 C4 . . 123.69(19) ?
C6 C5 H5 . . 118.2 ?
C1 C6 C12 . . 120.91(19) ?
C5 C6 C1 . . 117.66(18) ?
C5 C6 C12 . . 121.43(18) ?
N1A C7 C2 . . 114.18(15) ?
N1A C7 H7A . . 108.7 ?
N1A C7 H7B . . 108.7 ?
C2 C7 H7A . . 108.7 ?
C2 C7 H7B . . 108.7 ?
H7A C7 H7B . . 107.6 ?
C9 C8 C4 . . 108.19(18) ?
C9 C8 C10 . . 108.5(2) ?
C10 C8 C4 . . 110.75(18) ?
C11 C8 C4 . . 111.67(19) ?
C11 C8 C9 . . 110.2(2) ?
C11 C8 C10 . . 107.4(2) ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9B . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C8 C10 H10A . . 109.5 ?
C8 C10 H10B . . 109.5 ?
C8 C10 H10C . . 109.5 ?
H10A C10 H10B . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C8 C11 H11A . . 109.5 ?
C8 C11 H11B . . 109.5 ?
C8 C11 H11C . . 109.5 ?
H11A C11 H11B . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C6 C12 C14 . . 109.83(17) ?
C13 C12 C6 . . 110.20(18) ?
C13 C12 C14 . . 110.1(2) ?
C15 C12 C6 . . 111.76(19) ?
C15 C12 C13 . . 107.87(18) ?
C15 C12 C14 . . 107.02(19) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13B . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C12 C14 H14A . . 109.5 ?
C12 C14 H14B . . 109.5 ?
C12 C14 H14C . . 109.5 ?
H14A C14 H14B . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C12 C15 H15A . . 109.5 ?
C12 C15 H15B . . 109.5 ?
C12 C15 H15C . . 109.5 ?
H15A C15 H15B . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
N1A C16 H16A . . 108.3 ?
N1A C16 H16B . . 108.3 ?
H16A C16 H16B . . 107.4 ?
C17 C16 N1A . . 115.93(16) ?
C17 C16 H16A . . 108.3 ?
C17 C16 H16B . . 108.3 ?
O2 C17 C16 . . 117.82(18) ?
C18 C17 O2 . . 109.72(19) ?
C18 C17 C16 . . 132.4(2) ?
C17 C18 H18 . . 126.6 ?
C17 C18 C19 . . 106.7(2) ?
C19 C18 H18 . . 126.6 ?
C18 C19 H19 . . 126.7 ?
C20 C19 C18 . . 106.6(2) ?
C20 C19 H19 . . 126.7 ?
O2 C20 H20 . . 124.8 ?
C19 C20 O2 . . 110.5(2) ?
C19 C20 H20 . . 124.8 ?
N1A C21 H21A . . 108.9 ?
N1A C21 H21B . . 108.9 ?
H21A C21 H21B . . 107.7 ?
C22 C21 N1A . . 113.57(16) ?
C22 C21 H21A . . 108.9 ?
C22 C21 H21B . . 108.9 ?
O3 C22 C21 . . 117.16(17) ?
C23 C22 O3 . . 110.14(19) ?
C23 C22 C21 . . 132.7(2) ?
C22 C23 H23 . . 126.7 ?
C22 C23 C24 . . 106.5(2) ?
C24 C23 H23 . . 126.7 ?
C23 C24 H24 . . 126.7 ?
C25 C24 C23 . . 106.5(2) ?
C25 C24 H24 . . 126.7 ?
O3 C25 H25 . . 124.7 ?
C24 C25 O3 . . 110.6(2) ?
C24 C25 H25 . . 124.7 ?
O4 Al2 Cl2A . . 107.48(7) ?
O4 Al2 N1B . . 98.01(7) ?
O4 Al2 C52A . . 110.57(12) ?
O4 Al2 C52B . . 113.4(8) ?
O4 Al2 Cl2B . . 117.16(15) ?
N1B Al2 Cl2A . . 104.91(6) ?
N1B Al2 C52A . . 109.33(11) ?
C52A Al2 Cl2A . . 123.45(11) ?
C52B Al2 N1B . . 112.7(7) ?
Cl2B Al2 N1B . . 114.01(15) ?
Cl2B Al2 C52B . . 102.2(8) ?
C27 O4 Al2 . . 132.16(13) ?
C51 O5 C48 . . 106.46(16) ?
C46 O6 C43 . . 106.33(18) ?
C33 N1B Al2 . . 105.48(12) ?
C42 N1B Al2 . . 110.16(12) ?
C42 N1B C33 . . 109.85(15) ?
C42 N1B C47 . . 111.48(15) ?
C47 N1B Al2 . . 112.21(12) ?
C47 N1B C33 . . 107.43(14) ?
Al2 C52A H52A . . 109.5 ?
Al2 C52A H52B . . 109.5 ?
Al2 C52A H52C . . 109.5 ?
H52A C52A H52B . . 109.5 ?
H52A C52A H52C . . 109.5 ?
H52B C52A H52C . . 109.5 ?
O4 C27 C28 . . 119.24(18) ?
O4 C27 C32 . . 120.93(18) ?
C32 C27 C28 . . 119.83(18) ?
C27 C28 C33 . . 120.58(18) ?
C29 C28 C27 . . 120.04(18) ?
C29 C28 C33 . . 119.26(18) ?
C28 C29 H29 . . 119.1 ?
C28 C29 C30 . . 121.78(19) ?
C30 C29 H29 . . 119.1 ?
C29 C30 C31 . . 116.85(19) ?
C29 C30 C34 . . 120.70(18) ?
C31 C30 C34 . . 122.44(18) ?
C30 C31 H31 . . 118.2 ?
C32 C31 C30 . . 123.69(19) ?
C32 C31 H31 . . 118.2 ?
C27 C32 C38 . . 120.98(18) ?
C31 C32 C27 . . 117.69(18) ?
C31 C32 C38 . . 121.32(19) ?
N1B C33 H33A . . 108.6 ?
N1B C33 H33B . . 108.6 ?
C28 C33 N1B . . 114.55(16) ?
C28 C33 H33A . . 108.6 ?
C28 C33 H33B . . 108.6 ?
H33A C33 H33B . . 107.6 ?
C30 C34 C35 . . 108.80(19) ?
C30 C34 C36 . . 110.63(17) ?
C30 C34 C37 . . 112.46(19) ?
C35 C34 C36 . . 108.7(2) ?
C35 C34 C37 . . 109.0(2) ?
C36 C34 C37 . . 107.2(2) ?
C34 C35 H35A . . 109.5 ?
C34 C35 H35B . . 109.5 ?
C34 C35 H35C . . 109.5 ?
H35A C35 H35B . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C34 C36 H36A . . 109.5 ?
C34 C36 H36B . . 109.5 ?
C34 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 ?
C32 C38 C39 . . 110.22(18) ?
C32 C38 C40 . . 109.71(18) ?
C39 C38 C40 . . 110.2(2) ?
C41 C38 C32 . . 112.01(18) ?
C41 C38 C39 . . 107.38(18) ?
C41 C38 C40 . . 107.23(19) ?
C38 C39 H39A . . 109.5 ?
C38 C39 H39B . . 109.5 ?
C38 C39 H39C . . 109.5 ?
H39A C39 H39B . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C38 C40 H40A . . 109.5 ?
C38 C40 H40B . . 109.5 ?
C38 C40 H40C . . 109.5 ?
H40A C40 H40B . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C38 C41 H41A . . 109.5 ?
C38 C41 H41B . . 109.5 ?
C38 C41 H41C . . 109.5 ?
H41A C41 H41B . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
N1B C42 H42A . . 108.2 ?
N1B C42 H42B . . 108.2 ?
H42A C42 H42B . . 107.4 ?
C43 C42 N1B . . 116.34(16) ?
C43 C42 H42A . . 108.2 ?
C43 C42 H42B . . 108.2 ?
O6 C43 C42 . . 118.25(18) ?
C44 C43 O6 . . 109.89(19) ?
C44 C43 C42 . . 131.7(2) ?
C43 C44 H44 . . 126.7 ?
C43 C44 C45 . . 106.5(2) ?
C45 C44 H44 . . 126.7 ?
C44 C45 H45 . . 126.7 ?
C46 C45 C44 . . 106.6(2) ?
C46 C45 H45 . . 126.7 ?
O6 C46 H46 . . 124.7 ?
C45 C46 O6 . . 110.6(2) ?
C45 C46 H46 . . 124.7 ?
N1B C47 H47A . . 108.9 ?
N1B C47 H47B . . 108.9 ?
H47A C47 H47B . . 107.7 ?
C48 C47 N1B . . 113.48(16) ?
C48 C47 H47A . . 108.9 ?
C48 C47 H47B . . 108.9 ?
O5 C48 C47 . . 117.43(17) ?
C49 C48 O5 . . 109.49(18) ?
C49 C48 C47 . . 133.06(19) ?
C48 C49 H49 . . 126.5 ?
C48 C49 C50 . . 107.0(2) ?
C50 C49 H49 . . 126.5 ?
C49 C50 H50 . . 126.8 ?
C51 C50 C49 . . 106.5(2) ?
C51 C50 H50 . . 126.8 ?
O5 C51 H51 . . 124.7 ?
C50 C51 O5 . . 110.6(2) ?
C50 C51 H51 . . 124.7 ?
Al2 C52B H52D . . 109.5 ?
Al2 C52B H52E . . 109.5 ?
Al2 C52B H52F . . 109.5 ?
H52D C52B H52E . . 109.5 ?
H52D C52B H52F . . 109.5 ?
H52E C52B H52F . . 109.5 ?
Al1 C26B H26D . . 109.5 ?
Al1 C26B H26E . . 109.5 ?
Al1 C26B H26F . . 109.5 ?
H26D C26B H26E . . 109.5 ?
H26D C26B H26F . . 109.5 ?
H26E C26B H26F . . 109.5 ?

####################################################################### 
# 
# 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_complex3_AlOt-BuMe
_database_code_depnum_ccdc_archive 'CCDC 1553618'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_audit_creation_date             2018-03-20
_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         'C30 H44 Al N O4'
_chemical_formula_sum            'C30 H44 Al N O4'
_chemical_formula_weight         509.64
_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'
Al Al 0.0645 0.0514 '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'
N N 0.0061 0.0033 '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                   10.098(5)
_cell_length_b                   10.771(4)
_cell_length_c                   14.599(8)
_cell_angle_alpha                105.627(16)
_cell_angle_beta                 97.16(2)
_cell_angle_gamma                96.551(13)
_cell_volume                     1499.1(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.74
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.7457
_shelx_estimated_absorpt_T_min   0.7113
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7113
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.7113
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            74896
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_min         2.715
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6532
_reflns_number_total             7430
_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       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT, VERSION 2014/4'
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         7430
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.055
_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)+(0.0643P)²+0.9082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1343
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{H14G, H14F}
2. Others
 Fixed Uiso: H1A(0.053) H1B(0.053) H1C(0.053) H4(0.028) H6(0.026) H8A(0.025)
 H8B(0.025) H10A(0.056) H10B(0.056) H10C(0.056) H11A(0.06) H11B(0.06)
 H11C(0.06) H12A(0.058) H12B(0.058) H12C(0.058) H14A(0.054) H14B(0.054)
 H14C(0.054) H15A(0.054) H15B(0.054) H15C(0.054) H16A(0.054) H16B(0.054)
 H16C(0.054) H17A(0.027) H17B(0.027) H19(0.045) H20(0.053) H21(0.054)
 H22A(0.027) H22B(0.027) H24(0.037) H25(0.043) H26(0.043) H28A(0.061)
 H28B(0.061) H28C(0.061) H29A(0.071) H29B(0.071) H29C(0.071) H30A(0.068)
 H30B(0.068) H30C(0.068) H14D(0.055) H14E(0.055) H14F(0.055) H15D(0.054)
 H15E(0.054) H15F(0.054) H16D(0.053) H16E(0.053) H16F(0.053) H14G(0.053)
 H14H(0.053) H14I(0.053) H16G(0.053) H16H(0.053) H16I(0.053) H15G(0.054)
 H15H(0.054) H15I(0.054)
 Fixed X: H1A(0.8631) H1B(0.8404) H1C(0.9619) H4(0.2088) H6(0.4247)
 H8A(0.6009) H8B(0.6172) H10A(0.5536) H10B(0.455) H10C(0.4712) H11A(0.262)
 H11B(0.3253) H11C(0.422) H12A(0.2235) H12B(0.2086) H12C(0.1422) H14A(0.224)
 H14B(0.3549) H14C(0.3278) H15A(0.0914) H15B(0.1011) H15C(0.2286) H16A(0.12)
 H16B(0.0415) H16C(0.0204) H17A(0.7236) H17B(0.8777) H19(0.5956) H20(0.6575)
 H21(0.8599) H22A(0.8306) H22B(0.8545) H24(1.0453) H25(1.28) H26(1.2737)
 H28A(0.8873) H28B(0.8103) H28C(0.915) H29A(0.7393) H29B(0.6311) H29C(0.598)
 H30A(0.5503) H30B(0.5882) H30C(0.6639) H14D(0.192) H14E(0.3419) H14F(0.2713)
 H15D(0.1044) H15E(0.1439) H15F(0.2579) H16D(0.0645) H16E(0.0284) H16F(-0.0087)
 H14G(0.2744) H14H(0.1548) H14I(0.1212) H16G(0.0328) H16H(0.0566) H16I(-0.0123)
 H15G(0.1543) H15H(0.2503) H15I(0.311)
 Fixed Y: H1A(0.8136) H1B(0.6611) H1C(0.7217) H4(0.429) H6(0.2645) H8A(0.5263)
 H8B(0.3778) H10A(0.7219) H10B(0.7792) H10C(0.6282) H11A(0.7683) H11B(0.8634)
 H11C(0.8122) H12A(0.5666) H12B(0.7179) H12C(0.6212) H14A(0.0023) H14B(0.0748)
 H14C(0.1106) H15A(0.0703) H15B(0.22) H15C(0.146) H16A(0.2071) H16B(0.2761)
 H16C(0.1203) H17A(0.4276) H17B(0.4426) H19(0.178) H20(-0.0258) H21(0.0453)
 H22A(0.5676) H22B(0.4231) H24(0.7622) H25(0.737) H26(0.5063) H28A(0.8797)
 H28B(1.0035) H28C(0.9932) H29A(1.0208) H29B(1.0308) H29C(0.9248) H30A(0.7511)
 H30B(0.8541) H30C(0.7295) H14D(0.0256) H14E(0.0871) H14F(0.1479) H15D(0.0548)
 H15E(0.1938) H15F(0.1052) H16D(0.253) H16E(0.2937) H16F(0.1451) H14G(0.1401)
 H14H(0.2245) H14I(0.075) H16G(0.2984) H16H(0.264) H16I(0.1527) H15G(0.0187)
 H15H(0.1214) H15I(0.0564)
 Fixed Z: H1A(0.2133) H1B(0.1574) H1C(0.2457) H4(0.0743) H6(0.2479)
 H8A(0.4009) H8B(0.3538) H10A(0.1109) H10B(0.0435) H10C(0.0106) H11A(0.2318)
 H11B(0.1757) H11C(0.2483) H12A(-0.0105) H12B(0.0217) H12C(0.0754) H14A(0.0351)
 H14B(0.113) H14C(0.0135) H15A(0.1705) H15B(0.2308) H15C(0.24) H16A(-0.0196)
 H16B(0.0641) H16C(0.0241) H17A(0.1744) H17B(0.2223) H19(0.1253) H20(0.1724)
 H21(0.2933) H22A(0.4661) H22B(0.414) H24(0.4684) H25(0.4233) H26(0.3384)
 H28A(0.6068) H28B(0.6312) H28C(0.5568) H29A(0.432) H29B(0.5039) H29C(0.4003)
 H30A(0.4799) H30B(0.5847) H30C(0.5585) H14D(0.0087) H14E(0.0639) H14F(-0.0146)
 H15D(0.1658) H15E(0.2453) H15F(0.2173) H16D(0.0137) H16E(0.1204) H16F(0.0553)
 H14G(-0.0151) H14H(-0.0215) H14I(-0.0232) H16G(0.1018) H16H(0.202)
 H16I(0.1056) H15G(0.1325) H15H(0.2231) H15I(0.1285)
;
_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 0.74998(4) 0.69168(4) 0.30959(3) 0.02067(11) Uani 1 1 d . . . . .
N1 N 0.75510(11) 0.50826(11) 0.32094(8) 0.0193(2) Uani 1 1 d . . . . .
O1 O 0.78877(11) 0.78683(11) 0.42686(8) 0.0324(3) Uani 1 1 d . . . . .
O2 O 0.57757(10) 0.67094(10) 0.26279(8) 0.0272(2) Uani 1 1 d . . . . .
O3 O 0.85532(12) 0.23170(12) 0.28242(10) 0.0396(3) Uani 1 1 d . . . . .
O4 O 1.07489(10) 0.47459(11) 0.35758(8) 0.0311(2) Uani 1 1 d . . . . .
C1 C 0.86865(18) 0.72635(17) 0.22039(13) 0.0352(4) Uani 1 1 d . . . . .
H1A H 0.8631 0.8136 0.2133 0.053 Uiso 1 1 calc GR . . . .
H1B H 0.8404 0.6611 0.1574 0.053 Uiso 1 1 calc GR . . . .
H1C H 0.9619 0.7217 0.2457 0.053 Uiso 1 1 calc GR . . . .
C2 C 0.48635(13) 0.56065(13) 0.22650(10) 0.0205(3) Uani 1 1 d . . . . .
C3 C 0.37364(13) 0.55302(13) 0.15570(10) 0.0215(3) Uani 1 1 d . . . . .
C4 C 0.28437(14) 0.43503(14) 0.12193(10) 0.0236(3) Uani 1 1 d . . . . .
H4 H 0.2088 0.4290 0.0743 0.028 Uiso 1 1 calc R . . . .
C5 C 0.29948(14) 0.32551(14) 0.15399(10) 0.0233(3) Uani 1 1 d D . . . .
C6 C 0.41107(13) 0.33696(13) 0.22434(10) 0.0218(3) Uani 1 1 d . . . . .
H6 H 0.4247 0.2645 0.2479 0.026 Uiso 1 1 calc R . . . .
C7 C 0.50301(13) 0.45254(13) 0.26090(9) 0.0198(3) Uani 1 1 d . . . . .
C8 C 0.61734(13) 0.46380(13) 0.34153(10) 0.0205(3) Uani 1 1 d . . . . .
H8A H 0.6009 0.5263 0.4009 0.025 Uiso 1 1 calc R . . . .
H8B H 0.6172 0.3778 0.3538 0.025 Uiso 1 1 calc R . . . .
C9 C 0.35060(15) 0.67016(14) 0.11745(11) 0.0269(3) Uani 1 1 d . . . . .
C10 C 0.46827(18) 0.70281(18) 0.06593(13) 0.0376(4) Uani 1 1 d . . . . .
H10A H 0.5536 0.7219 0.1109 0.056 Uiso 1 1 calc GR . . . .
H10B H 0.4550 0.7792 0.0435 0.056 Uiso 1 1 calc GR . . . .
H10C H 0.4712 0.6282 0.0106 0.056 Uiso 1 1 calc GR . . . .
C11 C 0.3389(2) 0.78934(17) 0.20091(14) 0.0399(4) Uani 1 1 d . . . . .
H11A H 0.2620 0.7683 0.2318 0.060 Uiso 1 1 calc GR . . . .
H11B H 0.3253 0.8634 0.1757 0.060 Uiso 1 1 calc GR . . . .
H11C H 0.4220 0.8122 0.2483 0.060 Uiso 1 1 calc GR . . . .
C12 C 0.21933(17) 0.64135(18) 0.04438(13) 0.0384(4) Uani 1 1 d . . . . .
H12A H 0.2235 0.5666 -0.0105 0.058 Uiso 1 1 calc GR . . . .
H12B H 0.2086 0.7179 0.0217 0.058 Uiso 1 1 calc GR . . . .
H12C H 0.1422 0.6212 0.0754 0.058 Uiso 1 1 calc GR . . . .
C13 C 0.20010(17) 0.19697(16) 0.11285(12) 0.0352(3) Uani 1 1 d D U . . .
C14A C 0.2851(5) 0.0851(4) 0.0638(3) 0.0359(5) Uani 0.424(3) 1 d D U P A 1
H14A H 0.2240 0.0023 0.0351 0.054 Uiso 0.424(3) 1 calc GR . P A 1
H14B H 0.3549 0.0748 0.1130 0.054 Uiso 0.424(3) 1 calc GR . P A 1
H14C H 0.3278 0.1106 0.0135 0.054 Uiso 0.424(3) 1 calc GR . P A 1
C15A C 0.1509(6) 0.1545(5) 0.1960(4) 0.0359(5) Uani 0.424(3) 1 d D U P A 1
H15A H 0.0914 0.0703 0.1705 0.054 Uiso 0.424(3) 1 calc GR . P A 1
H15B H 0.1011 0.2200 0.2308 0.054 Uiso 0.424(3) 1 calc GR . P A 1
H15C H 0.2286 0.1460 0.2400 0.054 Uiso 0.424(3) 1 calc GR . P A 1
C16A C 0.0857(5) 0.2004(4) 0.0390(4) 0.0363(5) Uani 0.424(3) 1 d D U P A 1
H16A H 0.1200 0.2071 -0.0196 0.054 Uiso 0.424(3) 1 calc GR . P A 1
H16B H 0.0415 0.2761 0.0641 0.054 Uiso 0.424(3) 1 calc GR . P A 1
H16C H 0.0204 0.1203 0.0241 0.054 Uiso 0.424(3) 1 calc GR . P A 1
C17 C 0.78331(14) 0.41646(13) 0.22978(10) 0.0222(3) Uani 1 1 d . . . . .
H17A H 0.7236 0.4276 0.1744 0.027 Uiso 1 1 calc R . . . .
H17B H 0.8777 0.4426 0.2223 0.027 Uiso 1 1 calc R . . . .
C18 C 0.76425(14) 0.27513(14) 0.22491(10) 0.0249(3) Uani 1 1 d . . . . .
C19 C 0.66972(18) 0.17476(17) 0.17104(13) 0.0372(4) Uani 1 1 d . . . . .
H19 H 0.5956 0.1780 0.1253 0.045 Uiso 1 1 calc R . . . .
C20 C 0.7047(2) 0.06081(17) 0.19750(15) 0.0439(4) Uani 1 1 d . . . . .
H20 H 0.6575 -0.0258 0.1724 0.053 Uiso 1 1 calc R . . . .
C21 C 0.8149(2) 0.10048(18) 0.26331(16) 0.0448(4) Uani 1 1 d . . . . .
H21 H 0.8599 0.0453 0.2933 0.054 Uiso 1 1 calc R . . . .
C22 C 0.85723(13) 0.51240(14) 0.40738(10) 0.0227(3) Uani 1 1 d . . . . .
H22A H 0.8306 0.5676 0.4661 0.027 Uiso 1 1 calc R . . . .
H22B H 0.8545 0.4231 0.4140 0.027 Uiso 1 1 calc R . . . .
C23 C 0.99849(14) 0.56383(14) 0.40172(10) 0.0233(3) Uani 1 1 d . . . . .
C24 C 1.07383(15) 0.68386(16) 0.43493(12) 0.0307(3) Uani 1 1 d . . . . .
H24 H 1.0453 0.7622 0.4684 0.037 Uiso 1 1 calc R . . . .
C25 C 1.20456(16) 0.66982(18) 0.40984(13) 0.0358(4) Uani 1 1 d . . . . .
H25 H 1.2800 0.7370 0.4233 0.043 Uiso 1 1 calc R . . . .
C26 C 1.20012(16) 0.54324(18) 0.36359(12) 0.0355(4) Uani 1 1 d . . . . .
H26 H 1.2737 0.5063 0.3384 0.043 Uiso 1 1 calc R . . . .
C27 C 0.73176(15) 0.87269(15) 0.49746(11) 0.0293(3) Uani 1 1 d . . . . .
C28 C 0.84641(19) 0.94367(19) 0.58056(12) 0.0410(4) Uani 1 1 d . . . . .
H28A H 0.8873 0.8797 0.6068 0.061 Uiso 1 1 calc GR . . . .
H28B H 0.8103 1.0035 0.6312 0.061 Uiso 1 1 calc GR . . . .
H28C H 0.9150 0.9932 0.5568 0.061 Uiso 1 1 calc GR . . . .
C29 C 0.6695(2) 0.97105(19) 0.45460(15) 0.0473(5) Uani 1 1 d . . . . .
H29A H 0.7393 1.0208 0.4320 0.071 Uiso 1 1 calc GR . . . .
H29B H 0.6311 1.0308 0.5039 0.071 Uiso 1 1 calc GR . . . .
H29C H 0.5980 0.9248 0.4003 0.071 Uiso 1 1 calc GR . . . .
C30 C 0.62388(19) 0.79486(19) 0.53334(15) 0.0452(4) Uani 1 1 d . . . . .
H30A H 0.5503 0.7511 0.4799 0.068 Uiso 1 1 calc GR . . . .
H30B H 0.5882 0.8541 0.5847 0.068 Uiso 1 1 calc GR . . . .
H30C H 0.6639 0.7295 0.5585 0.068 Uiso 1 1 calc GR . . . .
C14B C 0.2561(4) 0.1067(4) 0.0362(3) 0.0364(4) Uani 0.452(3) 1 d D U P A 2
H14D H 0.1920 0.0256 0.0087 0.055 Uiso 0.452(3) 1 calc GR . P A 2
H14E H 0.3419 0.0871 0.0639 0.055 Uiso 0.452(3) 1 calc GR . P A 2
H14F H 0.2713 0.1479 -0.0146 0.055 Uiso 0.452(3) 1 calc GR . P A 2
C15B C 0.1742(5) 0.1317(5) 0.1926(4) 0.0361(5) Uani 0.452(3) 1 d D U P A 2
H15D H 0.1044 0.0548 0.1658 0.054 Uiso 0.452(3) 1 calc GR . P A 2
H15E H 0.1439 0.1938 0.2453 0.054 Uiso 0.452(3) 1 calc GR . P A 2
H15F H 0.2579 0.1052 0.2173 0.054 Uiso 0.452(3) 1 calc GR . P A 2
C16B C 0.0575(4) 0.2249(4) 0.0716(3) 0.0355(5) Uani 0.452(3) 1 d D U P A 2
H16D H 0.0645 0.2530 0.0137 0.053 Uiso 0.452(3) 1 calc GR . P A 2
H16E H 0.0284 0.2937 0.1204 0.053 Uiso 0.452(3) 1 calc GR . P A 2
H16F H -0.0087 0.1451 0.0553 0.053 Uiso 0.452(3) 1 calc GR . P A 2
C14C C 0.1864(13) 0.1554(12) 0.0036(7) 0.0353(5) Uani 0.1248(18) 1 d D U P A 3
H14G H 0.2744 0.1401 -0.0151 0.053 Uiso 0.1248(18) 1 calc GR . P A 3
H14H H 0.1548 0.2245 -0.0215 0.053 Uiso 0.1248(18) 1 calc GR . P A 3
H14I H 0.1212 0.0750 -0.0232 0.053 Uiso 0.1248(18) 1 calc GR . P A 3
C16C C 0.0555(11) 0.2313(12) 0.1324(10) 0.0352(6) Uani 0.1248(18) 1 d D U P A 3
H16G H 0.0328 0.2984 0.1018 0.053 Uiso 0.1248(18) 1 calc GR . P A 3
H16H H 0.0566 0.2640 0.2020 0.053 Uiso 0.1248(18) 1 calc GR . P A 3
H16I H -0.0123 0.1527 0.1056 0.053 Uiso 0.1248(18) 1 calc GR . P A 3
C15C C 0.2316(14) 0.0893(11) 0.1526(10) 0.0357(5) Uani 0.1248(18) 1 d D U P A 3
H15G H 0.1543 0.0187 0.1325 0.054 Uiso 0.1248(18) 1 calc GR . P A 3
H15H H 0.2503 0.1214 0.2231 0.054 Uiso 0.1248(18) 1 calc GR . P A 3
H15I H 0.3110 0.0564 0.1285 0.054 Uiso 0.1248(18) 1 calc GR . P A 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 2.0323(14) . ?
Al1 O1 1.7120(14) . ?
Al1 O2 1.7552(13) . ?
Al1 C1 1.9545(18) . ?
N1 C8 1.5116(17) . ?
N1 C17 1.5099(18) . ?
N1 C22 1.5143(17) . ?
O1 C27 1.4159(19) . ?
O2 C2 1.3528(16) . ?
O3 C18 1.3737(19) . ?
O3 C21 1.367(2) . ?
O4 C23 1.3762(18) . ?
O4 C26 1.3703(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.4179(19) . ?
C2 C7 1.4054(19) . ?
C3 C4 1.4004(19) . ?
C3 C9 1.540(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(2) . ?
C5 C6 1.397(2) . ?
C5 C13 1.539(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.3970(19) . ?
C7 C8 1.5119(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.540(2) . ?
C9 C11 1.541(2) . ?
C9 C12 1.538(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14A 1.620(5) . ?
C13 C15A 1.525(6) . ?
C13 C16A 1.489(5) . ?
C13 C14B 1.488(5) . ?
C13 C15B 1.547(5) . ?
C13 C16B 1.583(4) . ?
C13 C14C 1.520(10) . ?
C13 C16C 1.588(10) . ?
C13 C15C 1.478(10) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.494(2) . ?
C18 C19 1.348(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.449(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.322(3) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.491(2) . ?
C23 C24 1.353(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.427(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.341(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.531(2) . ?
C27 C29 1.523(3) . ?
C27 C30 1.528(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 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 103.16(6) . . ?
O1 Al1 O2 112.93(6) . . ?
O1 Al1 C1 117.38(8) . . ?
O2 Al1 N1 97.52(5) . . ?
O2 Al1 C1 113.46(8) . . ?
C1 Al1 N1 109.86(6) . . ?
C8 N1 Al1 105.51(8) . . ?
C8 N1 C22 107.12(10) . . ?
C17 N1 Al1 112.14(8) . . ?
C17 N1 C8 110.44(10) . . ?
C17 N1 C22 111.46(11) . . ?
C22 N1 Al1 109.89(8) . . ?
C27 O1 Al1 140.65(10) . . ?
C2 O2 Al1 130.05(9) . . ?
C21 O3 C18 106.62(14) . . ?
C26 O4 C23 106.20(13) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 C3 121.23(12) . . ?
O2 C2 C7 119.15(12) . . ?
C7 C2 C3 119.62(12) . . ?
C2 C3 C9 121.16(12) . . ?
C4 C3 C2 117.47(12) . . ?
C4 C3 C9 121.38(12) . . ?
C3 C4 H4 118.0 . . ?
C5 C4 C3 124.09(13) . . ?
C5 C4 H4 118.0 . . ?
C4 C5 C13 122.04(13) . . ?
C6 C5 C4 116.86(12) . . ?
C6 C5 C13 121.09(13) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.47(13) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C8 119.65(12) . . ?
C6 C7 C2 120.49(12) . . ?
C6 C7 C8 119.78(12) . . ?
N1 C8 C7 113.88(11) . . ?
N1 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C3 C9 C11 110.31(13) . . ?
C10 C9 C3 109.58(12) . . ?
C10 C9 C11 110.25(14) . . ?
C12 C9 C3 112.01(12) . . ?
C12 C9 C10 107.57(14) . . ?
C12 C9 C11 107.07(14) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 C14A 107.43(19) . . ?
C5 C13 C15B 111.2(2) . . ?
C5 C13 C16B 110.13(19) . . ?
C5 C13 C16C 106.3(5) . . ?
C15A C13 C5 109.0(2) . . ?
C15A C13 C14A 105.0(3) . . ?
C16A C13 C5 114.8(2) . . ?
C16A C13 C14A 108.3(3) . . ?
C16A C13 C15A 111.9(3) . . ?
C14B C13 C5 109.28(19) . . ?
C14B C13 C15B 109.7(3) . . ?
C14B C13 C16B 110.8(3) . . ?
C15B C13 C16B 105.6(3) . . ?
C14C C13 C5 109.1(5) . . ?
C14C C13 C16C 103.9(6) . . ?
C15C C13 C5 115.5(5) . . ?
C15C C13 C14C 111.1(7) . . ?
C15C C13 C16C 110.2(8) . . ?
C13 C14A H14A 109.5 . . ?
C13 C14A H14B 109.5 . . ?
C13 C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13 C15A H15A 109.5 . . ?
C13 C15A H15B 109.5 . . ?
C13 C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13 C16A H16A 109.5 . . ?
C13 C16A H16B 109.5 . . ?
C13 C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N1 C17 H17A 108.3 . . ?
N1 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 N1 115.72(11) . . ?
C18 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
O3 C18 C17 118.80(13) . . ?
C19 C18 O3 110.03(14) . . ?
C19 C18 C17 131.16(15) . . ?
C18 C19 H19 127.2 . . ?
C18 C19 C20 105.70(16) . . ?
C20 C19 H19 127.2 . . ?
C19 C20 H20 126.6 . . ?
C21 C20 C19 106.86(16) . . ?
C21 C20 H20 126.6 . . ?
O3 C21 H21 124.6 . . ?
C20 C21 O3 110.78(16) . . ?
C20 C21 H21 124.6 . . ?
N1 C22 H22A 108.8 . . ?
N1 C22 H22B 108.8 . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 N1 113.99(11) . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
O4 C23 C22 116.84(13) . . ?
C24 C23 O4 109.90(13) . . ?
C24 C23 C22 133.20(14) . . ?
C23 C24 H24 126.7 . . ?
C23 C24 C25 106.61(15) . . ?
C25 C24 H24 126.7 . . ?
C24 C25 H25 126.7 . . ?
C26 C25 C24 106.57(14) . . ?
C26 C25 H25 126.7 . . ?
O4 C26 H26 124.6 . . ?
C25 C26 O4 110.71(14) . . ?
C25 C26 H26 124.6 . . ?
O1 C27 C28 107.24(13) . . ?
O1 C27 C29 109.80(14) . . ?
O1 C27 C30 109.76(14) . . ?
C29 C27 C28 109.91(15) . . ?
C29 C27 C30 109.93(16) . . ?
C30 C27 C28 110.15(15) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C14B H14D 109.5 . . ?
C13 C14B H14E 109.5 . . ?
C13 C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13 C15B H15D 109.5 . . ?
C13 C15B H15E 109.5 . . ?
C13 C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C13 C16B H16D 109.5 . . ?
C13 C16B H16E 109.5 . . ?
C13 C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C13 C14C H14G 109.5 . . ?
C13 C14C H14H 109.5 . . ?
C13 C14C H14I 109.5 . . ?
H14G C14C H14H 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
C13 C16C H16G 109.5 . . ?
C13 C16C H16H 109.5 . . ?
C13 C16C H16I 109.5 . . ?
H16G C16C H16H 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C13 C15C H15G 109.5 . . ?
C13 C15C H15H 109.5 . . ?
C13 C15C H15I 109.5 . . ?
H15G C15C H15H 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 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 N1 C8 C7 63.76(12) . . . . ?
Al1 N1 C17 C18 -169.32(9) . . . . ?
Al1 N1 C22 C23 -61.73(13) . . . . ?
Al1 O1 C27 C28 -167.46(14) . . . . ?
Al1 O1 C27 C29 -48.1(2) . . . . ?
Al1 O1 C27 C30 72.9(2) . . . . ?
Al1 O2 C2 C3 -151.55(11) . . . . ?
Al1 O2 C2 C7 29.39(19) . . . . ?
N1 Al1 O1 C27 -116.83(17) . . . . ?
N1 Al1 O2 C2 -12.68(13) . . . . ?
N1 C17 C18 O3 -71.15(17) . . . . ?
N1 C17 C18 C19 109.56(19) . . . . ?
N1 C22 C23 O4 -88.72(15) . . . . ?
N1 C22 C23 C24 94.23(19) . . . . ?
O1 Al1 O2 C2 -120.45(13) . . . . ?
O2 Al1 O1 C27 -12.66(19) . . . . ?
O2 C2 C3 C4 179.85(13) . . . . ?
O2 C2 C3 C9 -0.1(2) . . . . ?
O2 C2 C7 C6 -179.53(12) . . . . ?
O2 C2 C7 C8 3.53(19) . . . . ?
O3 C18 C19 C20 0.22(19) . . . . ?
O4 C23 C24 C25 0.41(17) . . . . ?
C1 Al1 O1 C27 122.24(17) . . . . ?
C1 Al1 O2 C2 102.84(13) . . . . ?
C2 C3 C4 C5 0.3(2) . . . . ?
C2 C3 C9 C10 63.04(18) . . . . ?
C2 C3 C9 C11 -58.52(18) . . . . ?
C2 C3 C9 C12 -177.67(14) . . . . ?
C2 C7 C8 N1 -55.17(17) . . . . ?
C3 C2 C7 C6 1.4(2) . . . . ?
C3 C2 C7 C8 -175.54(12) . . . . ?
C3 C4 C5 C6 0.2(2) . . . . ?
C3 C4 C5 C13 -178.61(14) . . . . ?
C4 C3 C9 C10 -116.90(16) . . . . ?
C4 C3 C9 C11 121.54(16) . . . . ?
C4 C3 C9 C12 2.4(2) . . . . ?
C4 C5 C6 C7 0.1(2) . . . . ?
C4 C5 C13 C14A 118.7(2) . . . . ?
C4 C5 C13 C15A -128.1(2) . . . . ?
C4 C5 C13 C16A -1.7(3) . . . . ?
C4 C5 C13 C14B 96.7(3) . . . . ?
C4 C5 C13 C15B -142.1(2) . . . . ?
C4 C5 C13 C16B -25.3(3) . . . . ?
C4 C5 C13 C14C 52.7(6) . . . . ?
C4 C5 C13 C16C -58.8(6) . . . . ?
C4 C5 C13 C15C 178.7(7) . . . . ?
C5 C6 C7 C2 -0.9(2) . . . . ?
C5 C6 C7 C8 176.06(12) . . . . ?
C6 C5 C13 C14A -60.1(3) . . . . ?
C6 C5 C13 C15A 53.2(3) . . . . ?
C6 C5 C13 C16A 179.5(3) . . . . ?
C6 C5 C13 C14B -82.1(3) . . . . ?
C6 C5 C13 C15B 39.2(3) . . . . ?
C6 C5 C13 C16B 155.9(2) . . . . ?
C6 C5 C13 C14C -126.1(5) . . . . ?
C6 C5 C13 C16C 122.4(6) . . . . ?
C6 C5 C13 C15C -0.1(7) . . . . ?
C6 C7 C8 N1 127.87(13) . . . . ?
C7 C2 C3 C4 -1.1(2) . . . . ?
C7 C2 C3 C9 178.97(13) . . . . ?
C8 N1 C17 C18 -51.95(15) . . . . ?
C8 N1 C22 C23 -175.87(11) . . . . ?
C9 C3 C4 C5 -179.77(14) . . . . ?
C13 C5 C6 C7 178.91(14) . . . . ?
C17 N1 C8 C7 -57.62(14) . . . . ?
C17 N1 C22 C23 63.22(15) . . . . ?
C17 C18 C19 C20 179.56(15) . . . . ?
C18 O3 C21 C20 0.1(2) . . . . ?
C18 C19 C20 C21 -0.2(2) . . . . ?
C19 C20 C21 O3 0.0(2) . . . . ?
C21 O3 C18 C17 -179.63(14) . . . . ?
C21 O3 C18 C19 -0.20(19) . . . . ?
C22 N1 C8 C7 -179.18(11) . . . . ?
C22 N1 C17 C18 67.00(15) . . . . ?
C22 C23 C24 C25 177.61(15) . . . . ?
C23 O4 C26 C25 0.48(19) . . . . ?
C23 C24 C25 C26 -0.11(19) . . . . ?
C24 C25 C26 O4 -0.2(2) . . . . ?
C26 O4 C23 C22 -178.26(13) . . . . ?
C26 O4 C23 C24 -0.55(17) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
