# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_xstr1337
_database_code_depnum_ccdc_archive 'CCDC 2101966'
loop_
_audit_author_name
_audit_author_address
'Caroline E. Knapp'
;UCL
United Kingdom
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_audit_creation_date             2021-08-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        L2AlCl
_chemical_formula_moiety         'C18 H32 Al Cl N2 O4'
_chemical_formula_sum            'C18 H32 Al Cl N2 O4'
_chemical_formula_weight         402.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H136 Al4 Cl4 N16 O8 '
_chemical_oxdiff_usercomment     'CEK KLM'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1273(2)
_cell_length_b                   12.6240(2)
_cell_length_c                   14.5316(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.938(2)
_cell_angle_gamma                90
_cell_volume                     2159.21(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20616
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.5220
_cell_measurement_theta_min      4.1940
_shelx_estimated_absorpt_T_max   0.813
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    2.160
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_preparation       
'reaction of lithiated ligand with aluminium chloride'
_exptl_crystal_recrystallization_method 'crystallised from hexane'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34653
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.736
_diffrn_reflns_theta_min         4.274
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

 # Type Start End Width tₑₓₚ ω θ κ φ Frames
#--------------------------------------------------------------------------
 1 ω -66.00 3.00 1.00 1.00 -- -42.62 38.00 90.00 69
 2 ω -85.00 -18.00 1.00 1.00 -- -42.62 -57.00-150.00 67
 3 ω -57.00 11.00 1.00 1.00 -- -42.62 38.00 150.00 68
 4 ω -82.00 36.00 1.00 1.00 -- -42.62 19.00 0.00 118
 5 ω -62.00 -14.00 1.00 1.00 -- -42.62 -57.00 120.00 48
 6 ω -103.00 -14.00 1.00 1.00 -- -42.62 -57.00 -60.00 89
 7 ω -116.00 -15.00 1.00 1.00 -- -42.62 -57.00 30.00 101
 8 ω -19.00 67.00 1.00 1.00 -- 42.62 -38.00 120.00 86
 9 ω 8.00 34.00 1.00 1.00 -- 42.62 83.00 116.17 26
 10 ω 8.00 34.00 1.00 1.00 -- 42.62 83.00-124.50 26
 11 ω 10.00 39.00 1.00 1.00 -- 42.62 79.00 152.66 29
 12 ω 15.00 42.00 1.00 1.00 -- 42.62 78.00 -19.77 27
 13 ω 10.00 35.00 1.00 1.00 -- 42.62 75.00 -46.24 25
 14 ω 44.00 97.00 1.00 1.00 -- 42.62-125.00 -90.00 53
 15 ω 11.00 36.00 1.00 1.00 -- 42.62 75.00 68.73 25
 16 ω 74.00 149.00 1.00 1.60 -- 104.49 68.00 -46.97 75
 17 ω 75.00 101.00 1.00 1.60 -- 104.49 63.00 80.74 26
 18 ω 73.00 99.00 1.00 1.60 -- 104.49 73.00-151.96 26
 19 ω 77.00 109.00 1.00 1.60 -- 104.49 56.00 -7.85 32
 20 ω 74.00 101.00 1.00 1.60 -- 104.49 72.00-116.66 27
 21 ω 133.00 176.00 1.00 1.60 -- 104.49 66.00-179.79 43
 22 ω 74.00 101.00 1.00 1.60 -- 104.49 66.00 134.97 27
 23 ω 75.00 109.00 1.00 1.60 -- 104.49 61.00 150.00 34
 24 ω 33.00 81.00 1.00 1.60 -- 104.49-125.00-150.00 48
 25 ω 83.00 113.00 1.00 1.60 -- 104.49-125.00-150.00 30
 26 ω 75.00 102.00 1.00 1.60 -- 104.49 61.00 120.00 27
 27 ω 27.00 104.00 1.00 1.60 -- 104.49 -94.00 -60.00 77
 28 ω 74.00 100.00 1.00 1.60 -- 104.49 67.00 65.34 26
 29 ω 74.00 101.00 1.00 1.60 -- 104.49 68.00 12.82 27
 30 ω 74.00 178.00 1.00 1.60 -- 104.49 68.00 98.12 104
 31 ω 136.00 162.00 1.00 1.60 -- 104.49 58.00 -65.38 26
 32 ω 74.00 100.00 1.00 1.60 -- 104.49 66.00-179.79 26
 33 ω 75.00 137.00 1.00 1.60 -- 104.49 61.00-127.92 62
 34 ω 97.00 164.00 1.00 1.60 -- 104.49 125.00-120.00 67
 35 ω 76.00 137.00 1.00 1.60 -- 104.49 61.00-112.09 61
 36 ω 77.00 122.00 1.00 1.60 -- 104.49 58.00 -65.38 45
 37 ω 75.00 102.00 1.00 1.60 -- 104.49 61.00 -90.00 27
 38 ω 76.00 102.00 1.00 1.60 -- 104.49 61.00 -60.00 26
 39 ω 33.00 113.00 1.00 1.60 -- 104.49-125.00 120.00 80
 40 ω 75.00 107.00 1.00 1.60 -- 104.49 61.00-150.00 32
 41 ω 22.00 102.00 1.00 1.60 -- 104.49 -94.00-120.00 80
 42 ω 75.00 102.00 1.00 1.60 -- 104.49 61.00 60.00 27
 43 ω 121.00 178.00 1.00 1.60 -- 104.49 72.00 117.37 57
 44 ω 116.00 174.00 1.00 1.60 -- 104.49 125.00 -60.00 58
 45 ω 23.00 87.00 1.00 1.60 -- 104.49 -94.00 30.00 64
 46 ω 75.00 117.00 1.00 1.60 -- 104.49 61.00 90.00 42
 47 ω 74.00 101.00 1.00 1.60 -- 104.49 72.00 117.37 27
 48 ω 153.00 178.00 1.00 1.60 -- 104.49 73.00-151.96 25
 49 ω 76.00 103.00 1.00 1.60 -- 104.49 61.00 -30.00 27
 50 ω 75.00 102.00 1.00 1.60 -- 104.49 61.00 30.00 27
 51 ω 75.00 154.00 1.00 1.60 -- 104.49 61.00 0.00 79
 52 ω 77.00 175.00 1.00 1.60 -- 104.49 57.00 44.24 98
 53 ω 77.00 146.00 1.00 1.60 -- 104.49 53.00 179.87 69
 54 ω 77.00 102.00 1.00 1.60 -- 104.49 58.00-158.08 25
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0669455000
_diffrn_orient_matrix_UB_12      0.1040513000
_diffrn_orient_matrix_UB_13      0.0022337000
_diffrn_orient_matrix_UB_21      0.1114893000
_diffrn_orient_matrix_UB_22      -0.0594465000
_diffrn_orient_matrix_UB_23      0.0429612000
_diffrn_orient_matrix_UB_31      0.0148597000
_diffrn_orient_matrix_UB_32      -0.0230480000
_diffrn_orient_matrix_UB_33      -0.1004075000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3875
_reflns_number_total             4257
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²+0.9733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1031
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C16(H16), C7(H7)
1.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C14(H14A,H14B)
1.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C3(H3)
1.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C1(H1A,H1B,H1C), C9(H9A,H9B,H9C),
 C18(H18A,H18B,H18C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.50097(3) 0.50866(3) 0.73505(3) 0.03510(13) Uani 1 1 d . . . . .
Al1 Al 0.51211(3) 0.68536(3) 0.74332(3) 0.02129(12) Uani 1 1 d . . . . .
O1 O 0.59624(8) 0.66894(8) 0.86771(7) 0.0270(2) Uani 1 1 d . . . . .
O3 O 0.42159(8) 0.68840(8) 0.62070(7) 0.0262(2) Uani 1 1 d . . . . .
O4 O 0.26082(9) 0.63207(10) 0.52137(8) 0.0330(3) Uani 1 1 d . . . . .
O2 O 0.73947(9) 0.58573(9) 0.96783(8) 0.0342(3) Uani 1 1 d . . . . .
N2 N 0.40160(10) 0.76706(9) 0.78935(8) 0.0234(3) Uani 1 1 d . . . . .
N1 N 0.63953(10) 0.75230(10) 0.70804(9) 0.0254(3) Uani 1 1 d . . . . .
C12 C 0.24837(12) 0.70133(12) 0.66604(11) 0.0273(3) Uani 1 1 d . . . . .
H12 H 0.171624 0.683882 0.649416 0.033 Uiso 1 1 calc R U . . .
C11 C 0.29087(12) 0.75377(11) 0.75212(10) 0.0251(3) Uani 1 1 d . . . . .
C13 C 0.31461(12) 0.67414(11) 0.60445(11) 0.0258(3) Uani 1 1 d . . . . .
C4 C 0.69907(12) 0.63837(12) 0.88714(11) 0.0274(3) Uani 1 1 d . . . . .
C3 C 0.77407(12) 0.65818(13) 0.83060(11) 0.0300(3) Uani 1 1 d . . . . .
H3 H 0.846458 0.628823 0.847813 0.036 Uiso 1 1 calc R U . . .
C2 C 0.74514(12) 0.72060(12) 0.74870(11) 0.0275(3) Uani 1 1 d . . . . .
C16 C 0.44545(13) 0.83640(12) 0.87347(11) 0.0292(3) Uani 1 1 d . . . . .
H16 H 0.527794 0.839171 0.880314 0.035 Uiso 1 1 calc R U . . .
C10 C 0.19973(14) 0.79347(14) 0.79849(12) 0.0359(4) Uani 1 1 d . . . . .
H10A H 0.230403 0.799451 0.865647 0.054 Uiso 1 1 calc R U . . .
H10B H 0.137295 0.744542 0.786306 0.054 Uiso 1 1 calc R U . . .
H10C H 0.173623 0.861627 0.772960 0.054 Uiso 1 1 calc R U . . .
C7 C 0.62608(14) 0.83196(13) 0.63008(12) 0.0338(4) Uani 1 1 d . . . . .
H7 H 0.697572 0.871469 0.640304 0.041 Uiso 1 1 calc R U . . .
C17 C 0.43081(15) 0.79026(15) 0.96705(11) 0.0376(4) Uani 1 1 d . . . . .
H17A H 0.353728 0.800026 0.971403 0.056 Uiso 1 1 calc R U . . .
H17B H 0.481170 0.825766 1.018992 0.056 Uiso 1 1 calc R U . . .
H17C H 0.448341 0.715998 0.969521 0.056 Uiso 1 1 calc R U . . .
C5 C 0.65831(14) 0.55631(14) 1.02228(12) 0.0355(4) Uani 1 1 d . . . . .
H5A H 0.595300 0.517717 0.982651 0.043 Uiso 1 1 calc R U . . .
H5B H 0.628667 0.619158 1.046295 0.043 Uiso 1 1 calc R U . . .
C1 C 0.84524(13) 0.75258(15) 0.70947(13) 0.0382(4) Uani 1 1 d . . . . .
H1A H 0.825583 0.744488 0.641792 0.057 Uiso 1 1 calc R U . . .
H1B H 0.909229 0.708318 0.736456 0.057 Uiso 1 1 calc R U . . .
H1C H 0.864346 0.825211 0.725312 0.057 Uiso 1 1 calc R U . . .
C14 C 0.33021(14) 0.58529(14) 0.46316(12) 0.0354(4) Uani 1 1 d . . . . .
H14A H 0.387286 0.539021 0.501137 0.043 Uiso 1 1 calc R U . . .
H14B H 0.368340 0.640243 0.435850 0.043 Uiso 1 1 calc R U . . .
C9 C 0.53283(15) 0.91149(13) 0.63451(14) 0.0406(4) Uani 1 1 d . . . . .
H9A H 0.460779 0.875894 0.621719 0.061 Uiso 1 1 calc R U . . .
H9B H 0.531010 0.965941 0.588057 0.061 Uiso 1 1 calc R U . . .
H9C H 0.547988 0.942677 0.696544 0.061 Uiso 1 1 calc R U . . .
C18 C 0.40608(17) 0.95147(14) 0.85911(13) 0.0432(4) Uani 1 1 d . . . . .
H18A H 0.415027 0.976186 0.798853 0.065 Uiso 1 1 calc R U . . .
H18B H 0.450925 0.994484 0.908734 0.065 Uiso 1 1 calc R U . . .
H18C H 0.327554 0.956067 0.860723 0.065 Uiso 1 1 calc R U . . .
C8 C 0.60574(16) 0.78070(18) 0.53263(13) 0.0467(5) Uani 1 1 d . . . . .
H8A H 0.665634 0.731221 0.531899 0.070 Uiso 1 1 calc R U . . .
H8B H 0.604529 0.834383 0.485604 0.070 Uiso 1 1 calc R U . . .
H8C H 0.534210 0.744158 0.518909 0.070 Uiso 1 1 calc R U . . .
C6 C 0.71904(17) 0.48839(16) 1.10246(14) 0.0465(5) Uani 1 1 d . . . . .
H6A H 0.748854 0.426970 1.077893 0.070 Uiso 1 1 calc R U . . .
H6B H 0.667086 0.466665 1.139319 0.070 Uiso 1 1 calc R U . . .
H6C H 0.780291 0.527794 1.141815 0.070 Uiso 1 1 calc R U . . .
C15 C 0.25230(16) 0.52374(17) 0.38676(14) 0.0469(5) Uani 1 1 d . . . . .
H15A H 0.295158 0.491931 0.346427 0.070 Uiso 1 1 calc R U . . .
H15B H 0.196006 0.570313 0.349986 0.070 Uiso 1 1 calc R U . . .
H15C H 0.215580 0.469337 0.414682 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Al1 2.2362(5) . ?
Al1 O1 1.8608(11) . ?
Al1 O3 1.8545(11) . ?
Al1 N2 1.9338(12) . ?
Al1 N1 1.9356(12) . ?
O1 C4 1.2705(17) . ?
O3 C13 1.2742(18) . ?
O4 C13 1.3364(18) . ?
O4 C14 1.4545(19) . ?
O2 C4 1.3341(19) . ?
O2 C5 1.4519(19) . ?
N2 C11 1.3320(18) . ?
N2 C16 1.4934(18) . ?
N1 C2 1.3360(19) . ?
N1 C7 1.4941(19) . ?
C12 H12 0.9300 . ?
C12 C11 1.399(2) . ?
C12 C13 1.382(2) . ?
C11 C10 1.512(2) . ?
C4 C3 1.387(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.400(2) . ?
C2 C1 1.515(2) . ?
C16 H16 0.9800 . ?
C16 C17 1.528(2) . ?
C16 C18 1.528(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C9 1.525(2) . ?
C7 C8 1.522(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.491(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.491(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 Cl1 87.31(4) . . ?
O1 Al1 N2 89.25(5) . . ?
O1 Al1 N1 91.15(5) . . ?
O3 Al1 Cl1 87.42(4) . . ?
O3 Al1 O1 174.14(5) . . ?
O3 Al1 N2 91.27(5) . . ?
O3 Al1 N1 93.56(5) . . ?
N2 Al1 Cl1 120.84(4) . . ?
N2 Al1 N1 121.52(6) . . ?
N1 Al1 Cl1 117.58(4) . . ?
C4 O1 Al1 121.93(10) . . ?
C13 O3 Al1 121.05(10) . . ?
C13 O4 C14 117.51(12) . . ?
C4 O2 C5 116.92(12) . . ?
C11 N2 Al1 120.48(10) . . ?
C11 N2 C16 122.12(12) . . ?
C16 N2 Al1 117.13(9) . . ?
C2 N1 Al1 119.57(10) . . ?
C2 N1 C7 117.06(12) . . ?
C7 N1 Al1 123.12(10) . . ?
C11 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C13 C12 C11 123.36(13) . . ?
N2 C11 C12 122.75(13) . . ?
N2 C11 C10 123.43(14) . . ?
C12 C11 C10 113.82(13) . . ?
O3 C13 O4 118.50(13) . . ?
O3 C13 C12 124.71(14) . . ?
O4 C13 C12 116.76(13) . . ?
O1 C4 O2 118.66(13) . . ?
O1 C4 C3 124.20(14) . . ?
O2 C4 C3 117.12(13) . . ?
C4 C3 H3 118.7 . . ?
C4 C3 C2 122.63(14) . . ?
C2 C3 H3 118.7 . . ?
N1 C2 C3 124.18(13) . . ?
N1 C2 C1 121.57(14) . . ?
C3 C2 C1 114.24(14) . . ?
N2 C16 H16 104.9 . . ?
N2 C16 C17 114.21(13) . . ?
N2 C16 C18 114.06(13) . . ?
C17 C16 H16 104.9 . . ?
C18 C16 H16 104.9 . . ?
C18 C16 C17 112.61(14) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C7 H7 107.3 . . ?
N1 C7 C9 110.96(13) . . ?
N1 C7 C8 112.51(14) . . ?
C9 C7 H7 107.3 . . ?
C8 C7 H7 107.3 . . ?
C8 C7 C9 111.31(15) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C5 H5A 110.2 . . ?
O2 C5 H5B 110.2 . . ?
O2 C5 C6 107.52(13) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O4 C14 H14A 110.3 . . ?
O4 C14 H14B 110.3 . . ?
O4 C14 C15 107.04(14) . . ?
H14A C14 H14B 108.6 . . ?
C15 C14 H14A 110.3 . . ?
C15 C14 H14B 110.3 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

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
Cl1 Al1 O1 C4 74.76(11) . . . . ?
Cl1 Al1 O3 C13 78.31(10) . . . . ?
Al1 O1 C4 O2 -151.58(11) . . . . ?
Al1 O1 C4 C3 30.0(2) . . . . ?
Al1 O3 C13 O4 -151.38(11) . . . . ?
Al1 O3 C13 C12 30.18(19) . . . . ?
Al1 N2 C11 C12 -15.27(19) . . . . ?
Al1 N2 C11 C10 164.65(12) . . . . ?
Al1 N2 C16 C17 -101.10(13) . . . . ?
Al1 N2 C16 C18 127.43(13) . . . . ?
Al1 N1 C2 C3 -14.8(2) . . . . ?
Al1 N1 C2 C1 166.61(12) . . . . ?
Al1 N1 C7 C9 43.57(17) . . . . ?
Al1 N1 C7 C8 -81.88(16) . . . . ?
O1 C4 C3 C2 4.3(2) . . . . ?
O2 C4 C3 C2 -174.16(14) . . . . ?
N2 Al1 O1 C4 -164.32(12) . . . . ?
N2 Al1 O3 C13 -42.51(11) . . . . ?
N1 Al1 O1 C4 -42.81(12) . . . . ?
N1 Al1 O3 C13 -164.19(11) . . . . ?
C11 N2 C16 C17 72.96(18) . . . . ?
C11 N2 C16 C18 -58.52(19) . . . . ?
C11 C12 C13 O3 3.8(2) . . . . ?
C11 C12 C13 O4 -174.70(14) . . . . ?
C13 O4 C14 C15 167.60(15) . . . . ?
C13 C12 C11 N2 -11.0(2) . . . . ?
C13 C12 C11 C10 169.05(15) . . . . ?
C4 O2 C5 C6 173.61(15) . . . . ?
C4 C3 C2 N1 -11.6(2) . . . . ?
C4 C3 C2 C1 167.11(15) . . . . ?
C2 N1 C7 C9 -142.23(14) . . . . ?
C2 N1 C7 C8 92.31(16) . . . . ?
C16 N2 C11 C12 170.87(14) . . . . ?
C16 N2 C11 C10 -9.2(2) . . . . ?
C7 N1 C2 C3 170.81(14) . . . . ?
C7 N1 C2 C1 -7.8(2) . . . . ?
C5 O2 C4 O1 7.1(2) . . . . ?
C5 O2 C4 C3 -174.28(14) . . . . ?
C14 O4 C13 O3 12.4(2) . . . . ?
C14 O4 C13 C12 -169.00(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.661
_oxdiff_exptl_absorpt_empirical_full_min 0.635
_chemical_properties_physical    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_xstr0873
_database_code_depnum_ccdc_archive 'CCDC 2101972'
loop_
_audit_author_name
_audit_author_address
'Caroline E. Knapp'
;UCL
United Kingdom
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_audit_creation_date             2021-03-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C9 H16 Cl2 Ga N O2'
_chemical_formula_sum            'C9 H16 Cl2 Ga N O2'
_chemical_formula_weight         310.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cl2 Ga N O2 C9 H16'
_chemical_oxdiff_usercomment     'CEK KLM'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.08077(15)
_cell_length_b                   8.02118(10)
_cell_length_c                   18.3319(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.2836(16)
_cell_angle_gamma                90
_cell_volume                     1321.34(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19522
_cell_measurement_temperature    151.6(4)
_cell_measurement_theta_max      73.5080
_cell_measurement_theta_min      4.8320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.439
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_preparation       
'stirred solution of lithiated ligand with one equivalent of gallium chloride in toluene'
_exptl_crystal_recrystallization_method 'crystallised from toluene'
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44799
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.794
_diffrn_reflns_theta_min         4.876
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      151.6(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4061
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -12.00   1.00    1.00    --  -43.29 -77.00  60.00  105
  2  ω   -113.00 -17.00   1.00    1.00    --  -43.29 -57.00 -60.00   96
  3  ω   -117.00 -12.00   1.00    1.00    --  -43.29 -77.00 -90.00  105
  4  ω   -117.00 -12.00   1.00    1.00    --  -43.29 -77.00   0.00  105
  5  ω    -70.00  27.00   1.00    1.00    --  -43.29  57.00  90.00   97
  6  ω   -117.00 -12.00   1.00    1.00    --  -43.29 -77.00 150.00  105
  7  ω   -117.00 -12.00   1.00    1.00    --  -43.29 -77.00-180.00  105
  8  ω   -122.00  -6.00   1.00    1.00    --  -43.29 -19.00  60.00  116
  9  ω      1.00  83.00   1.00    1.00    --   43.29 -99.00-150.00   82
 10  ω      1.00  83.00   1.00    1.00    --   43.29 -99.00 -60.00   82
 11  ω     74.00 178.00   1.00    1.96    --  105.82  77.00 -60.00  104
 12  ω     74.00 178.00   1.00    1.96    --  105.82  77.00 120.00  104
 13  ω     78.00 176.00   1.00    1.96    --  105.82  61.00  30.00   98
 14  ω     74.00 178.00   1.00    1.96    --  105.82  77.00-120.00  104
 15  ω     94.00 177.00   1.00    1.96    --  105.82 125.00 120.00   83
 16  ω     78.00 176.00   1.00    1.96    --  105.82  61.00   0.00   98
 17  ω     77.00 177.00   1.00    1.96    --  105.82  67.00  39.34  100
 18  ω     74.00 178.00   1.00    1.96    --  105.82  77.00  90.00  104
 19  ω     25.00 109.00   1.00    1.96    --  105.82 -95.00 -90.00   84
 20  ω     74.00 178.00   1.00    1.96    --  105.82  77.00-150.00  104
 21  ω     74.00 178.00   1.00    1.96    --  105.82  77.00 -90.00  104
 22  ω     74.00 178.00   1.00    1.96    --  105.82  77.00 -30.00  104
 23  ω     78.00 176.00   1.00    1.96    --  105.82  61.00  60.00   98
 24  ω     78.00 176.00   1.00    1.96    --  105.82  61.00 -30.00   98
 25  ω     25.00 109.00   1.00    1.96    --  105.82 -95.00 150.00   84
 26  ω     78.00 176.00   1.00    1.96    --  105.82  61.00 -90.00   98
 27  ω     74.00 178.00   1.00    1.96    --  105.82  77.00   0.00  104
 28  ω     78.00 176.00   1.00    1.96    --  105.82  61.00-180.00   98
 29  ω     78.00 176.00   1.00    1.96    --  105.82  61.00 -60.00   98
 30  ω     78.00 176.00   1.00    1.96    --  105.82  61.00  90.00   98
 31  ω     78.00 176.00   1.00    1.96    --  105.82  61.00 150.00   98
 32  ω     25.00 109.00   1.00    1.96    --  105.82 -95.00  60.00   84
 33  ω     78.00 176.00   1.00    1.96    --  105.82  61.00-150.00   98
 34  ω     74.00 178.00   1.00    1.96    --  105.82  77.00-180.00  104
 35  ω     82.00 177.00   1.00    1.96    --  105.82  45.00   0.00   95
 36  ω     78.00 176.00   1.00    1.96    --  105.82  61.00-120.00   98
 37  ω     25.00 109.00   1.00    1.96    --  105.82 -95.00-150.00   84
 38  ω     78.00 176.00   1.00    1.96    --  105.82  63.00  66.60   98
 39  ω     76.00 177.00   1.00    1.96    --  105.82  69.00 154.53  101
 40  ω     74.00 178.00   1.00    1.96    --  105.82  77.00  60.00  104
 41  ω     77.00 177.00   1.00    1.96    --  105.82  66.00 117.97  100
 42  ω   -113.00 -17.00   1.00    1.00    --  -43.29 -57.00  90.00   96
 43  ω   -116.00 -21.00   1.00    1.00    --  -43.29 -38.00  60.00   95
 44  ω   -116.00 -21.00   1.00    1.00    --  -43.29 -38.00 -60.00   95
 45  ω   -113.00 -17.00   1.00    1.00    --  -43.29 -57.00-180.00   96
 46  ω   -113.00 -17.00   1.00    1.00    --  -43.29 -57.00  60.00   96
 47  ω    -43.00 130.00   1.00    1.00    --   43.29   0.00-180.00  173
 48  ω    -43.00  99.00   1.00    1.00    --   43.29   0.00 -30.00  142
 49  ω     12.00 117.00   1.00    1.00    --   43.29  77.00  60.00  105
 50  ω    -43.00 130.00   1.00    1.00    --   43.29   0.00 -60.00  173
 51  ω    -43.00 130.00   1.00    1.00    --   43.29   0.00 -90.00  173
 52  ω    -43.00 130.00   1.00    1.00    --   43.29   0.00-120.00  173
 53  ω    -43.00 130.00   1.00    1.00    --   43.29   0.00-150.00  173
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0021932000
_diffrn_orient_matrix_UB_12      -0.1910701000
_diffrn_orient_matrix_UB_13      0.0084209000
_diffrn_orient_matrix_UB_21      -0.0874040000
_diffrn_orient_matrix_UB_22      0.0180764000
_diffrn_orient_matrix_UB_23      0.0656424000
_diffrn_orient_matrix_UB_31      -0.1474069000
_diffrn_orient_matrix_UB_32      -0.0078872000
_diffrn_orient_matrix_UB_33      -0.0532363000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2444
_reflns_number_total             2646
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2646
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0233
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+0.5774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0614
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C7(H7)
1.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
1.c Aromatic/amide H refined with riding coordinates:
 C2(H2)
1.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.25771(2) 0.69804(2) 0.57288(2) 0.02426(8) Uani 1 1 d . . . . .
Cl1 Cl 0.04675(5) 0.79969(6) 0.59175(3) 0.04050(13) Uani 1 1 d . . . . .
Cl2 Cl 0.43484(5) 0.83322(5) 0.63961(2) 0.03072(11) Uani 1 1 d . . . . .
O1 O 0.27840(15) 0.74306(15) 0.47498(6) 0.0298(3) Uani 1 1 d . . . . .
O2 O 0.31967(16) 0.66725(15) 0.36249(7) 0.0318(3) Uani 1 1 d . . . . .
N1 N 0.27312(16) 0.46117(17) 0.57437(7) 0.0250(3) Uani 1 1 d . . . . .
C4 C 0.3128(2) 0.1925(2) 0.51533(11) 0.0317(4) Uani 1 1 d . . . . .
H4A H 0.3970 0.1605 0.5504 0.048 Uiso 1 1 calc GR . . . .
H4B H 0.3263 0.1534 0.4672 0.048 Uiso 1 1 calc GR . . . .
H4C H 0.2241 0.1442 0.5291 0.048 Uiso 1 1 calc GR . . . .
C3 C 0.29880(18) 0.3798(2) 0.51412(9) 0.0240(3) Uani 1 1 d . . . . .
C1 C 0.30352(19) 0.6245(2) 0.43093(9) 0.0246(3) Uani 1 1 d . . . . .
C7 C 0.2458(2) 0.3686(2) 0.64157(9) 0.0302(4) Uani 1 1 d . . . . .
H7 H 0.3008 0.2632 0.6434 0.036 Uiso 1 1 calc R . . . .
C2 C 0.3158(2) 0.4564(2) 0.44715(9) 0.0256(3) Uani 1 1 d . . . . .
H2 H 0.3376 0.3867 0.4096 0.031 Uiso 1 1 calc R . . . .
C8 C 0.0810(2) 0.3285(3) 0.63753(12) 0.0418(5) Uani 1 1 d . . . . .
H8A H 0.0248 0.4303 0.6344 0.063 Uiso 1 1 calc GR . . . .
H8B H 0.0647 0.2684 0.6809 0.063 Uiso 1 1 calc GR . . . .
H8C H 0.0494 0.2616 0.5947 0.063 Uiso 1 1 calc GR . . . .
C5 C 0.2953(2) 0.8400(2) 0.33994(10) 0.0331(4) Uani 1 1 d . . . . .
H5A H 0.3631 0.9128 0.3709 0.040 Uiso 1 1 calc R . . . .
H5B H 0.1940 0.8734 0.3439 0.040 Uiso 1 1 calc R . . . .
C9 C 0.3032(3) 0.4681(3) 0.71018(10) 0.0404(5) Uani 1 1 d . . . . .
H9A H 0.4061 0.4952 0.7099 0.061 Uiso 1 1 calc GR . . . .
H9B H 0.2933 0.4032 0.7532 0.061 Uiso 1 1 calc GR . . . .
H9C H 0.2465 0.5690 0.7108 0.061 Uiso 1 1 calc GR . . . .
C6 C 0.3231(3) 0.8498(3) 0.26146(11) 0.0535(6) Uani 1 1 d . . . . .
H6A H 0.2549 0.7776 0.2315 0.080 Uiso 1 1 calc GR . . . .
H6B H 0.4233 0.8157 0.2584 0.080 Uiso 1 1 calc GR . . . .
H6C H 0.3088 0.9624 0.2442 0.080 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Cl1 2.1553(5) . ?
Ga1 Cl2 2.1661(5) . ?
Ga1 O1 1.8664(11) . ?
Ga1 N1 1.9050(14) . ?
O1 C1 1.289(2) . ?
O2 C1 1.329(2) . ?
O2 C5 1.454(2) . ?
N1 C3 1.332(2) . ?
N1 C7 1.490(2) . ?
C4 C3 1.508(2) . ?
C3 C2 1.401(2) . ?
C1 C2 1.382(2) . ?
C7 C8 1.522(3) . ?
C7 C9 1.518(3) . ?
C5 C6 1.498(3) . ?

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
Cl1 Ga1 Cl2 108.96(2) . . ?
O1 Ga1 Cl1 107.22(4) . . ?
O1 Ga1 Cl2 106.07(4) . . ?
O1 Ga1 N1 100.92(5) . . ?
N1 Ga1 Cl1 116.11(5) . . ?
N1 Ga1 Cl2 116.37(5) . . ?
C1 O1 Ga1 120.73(11) . . ?
C1 O2 C5 118.77(14) . . ?
C3 N1 Ga1 119.86(11) . . ?
C3 N1 C7 120.75(14) . . ?
C7 N1 Ga1 119.25(11) . . ?
N1 C3 C4 120.03(15) . . ?
N1 C3 C2 124.49(15) . . ?
C2 C3 C4 115.48(15) . . ?
O1 C1 O2 117.04(14) . . ?
O1 C1 C2 126.95(15) . . ?
O2 C1 C2 116.01(15) . . ?
N1 C7 C8 110.18(15) . . ?
N1 C7 C9 110.16(14) . . ?
C9 C7 C8 111.67(16) . . ?
C1 C2 C3 126.94(15) . . ?
O2 C5 C6 106.45(16) . . ?

_olex2_date_sample_data_collection 2018-06-19
_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_original_sample_id xstr0873
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.702
_oxdiff_exptl_absorpt_empirical_full_min 0.701
_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_xstr1295
_database_code_depnum_ccdc_archive 'CCDC 2101975'
loop_
_audit_author_name
_audit_author_address
'Caroline Knapp'
;UCL
United Kingdom
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_audit_creation_date             2021-08-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
caroline.knapp@ucl.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        'Aluminium dichloride isopropylamidoenoate'
_chemical_formula_moiety         'C9 H16 Al Cl2 N O2'
_chemical_formula_sum            'C9 H16 Al Cl2 N O2'
_chemical_formula_weight         268.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         C9H16AlO2NCl2
_chemical_oxdiff_usercomment     'CEK KLM'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.04510(10)
_cell_length_b                   8.10630(10)
_cell_length_c                   18.2392(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.3700(10)
_cell_angle_gamma                90
_cell_volume                     1323.10(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15491
_cell_measurement_temperature    150.00(1)
_cell_measurement_theta_max      73.1620
_cell_measurement_theta_min      4.9530
_shelx_estimated_absorpt_T_max   0.639
_shelx_estimated_absorpt_T_min   0.439
_exptl_absorpt_coefficient_mu    4.928
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_preparation       'Salt metathesis reaction'
_exptl_crystal_recrystallization_method 'recrystallised from hexane'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19674
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.463
_diffrn_reflns_theta_min         5.188
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(1)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -23.00   1.00    1.00    --  -43.29 -38.00-120.00   45
  2  ω   -111.00 -17.00   1.00    1.00    --  -43.29 -57.00  60.00   94
  3  ω    -70.00  27.00   1.00    1.00    --  -43.29  57.00  90.00   97
  4  ω    -76.00 -17.00   1.00    1.00    --  -43.29 -57.00-150.00   59
  5  ω    -95.00 -18.00   1.00    1.00    --  -43.29 -57.00 150.00   77
  6  ω    -84.00 -17.00   1.00    1.00    --  -43.29 -57.00 -30.00   67
  7  ω    -85.00  -6.00   1.00    1.00    --  -43.29 125.00 150.00   79
  8  ω     12.00  37.00   1.00    1.00    --   43.29  78.00 -21.46   25
  9  ω    -29.00   7.00   1.00    1.00    --   43.29 -38.00 120.00   36
 10  ω     15.00  40.00   1.00    1.00    --   43.29  77.00   1.23   25
 11  ω     12.00  37.00   1.00    1.00    --   43.29  76.00 171.84   25
 12  ω     13.00  42.00   1.00    1.00    --   43.29  77.00  80.96   29
 13  ω     30.00  59.00   1.00    1.00    --   43.29 -38.00 120.00   29
 14  ω     11.00  36.00   1.00    1.00    --   43.29  79.00-155.84   25
 15  ω    -21.00  53.00   1.00    1.00    --   43.29 -77.00 -60.00   74
 16  ω     79.00 151.00   1.00    2.69    --  105.52  62.00 -20.32   72
 17  ω    127.00 175.00   1.00    2.69    --  105.52  65.00 116.25   48
 18  ω     76.00 175.00   1.00    2.69    --  105.52  70.00  12.15   99
 19  ω     77.00 103.00   1.00    2.69    --  105.52  65.00 116.25   26
 20  ω     78.00 105.00   1.00    2.69    --  105.52  61.00  60.00   27
 21  ω     77.00 114.00   1.00    2.69    --  105.52  64.00-163.96   37
 22  ω     81.00 112.00   1.00    2.69    --  105.52  47.00  97.67   31
 23  ω     78.00 113.00   1.00    2.69    --  105.52  61.00 -60.00   35
 24  ω    119.00 154.00   1.00    2.69    --  105.52  61.00  60.00   35
 25  ω     78.00 111.00   1.00    2.69    --  105.52  61.00 150.00   33
 26  ω    120.00 176.00   1.00    2.69    --  105.52  61.00 150.00   56
 27  ω     35.00  83.00   1.00    2.69    --  105.52 -77.00-120.00   48
 28  ω    106.00 136.00   1.00    2.69    --  105.52 -77.00-120.00   30
 29  ω    109.00 148.00   1.00    2.69    --  105.52  72.00-160.45   39
 30  ω     85.00 121.00   1.00    2.69    --  105.52  45.00 -30.00   36
 31  ω     79.00 104.00   1.00    2.69    --  105.52  61.00  90.00   25
 32  ω     92.00 137.00   1.00    2.69    --  105.52 -77.00  30.00   45
 33  ω     75.00 102.00   1.00    2.69    --  105.52  72.00-160.45   27
 34  ω     77.00 175.00   1.00    2.69    --  105.52  66.00-116.91   98
 35  ω    128.00 172.00   1.00    2.69    --  105.52  61.00 -90.00   44
 36  ω     33.00  77.00   1.00    2.69    --  105.52 -77.00  30.00   44
 37  ω     78.00 105.00   1.00    2.69    --  105.52  61.00 -90.00   27
 38  ω     25.00 106.00   1.00    2.69    --  105.52 -94.00 -60.00   81
 39  ω     81.00 143.00   1.00    2.69    --  105.52  45.00-120.00   62
 40  ω     78.00 105.00   1.00    2.69    --  105.52  61.00 -30.00   27
 41  ω     78.00 105.00   1.00    2.69    --  105.52  59.00 174.90   27
 42  ω    114.00 175.00   1.00    2.69    --  105.52  61.00  90.00   61
 43  ω     35.00 113.00   1.00    2.69    --  105.52-125.00 120.00   78
 44  ω    131.00 176.00   1.00    2.69    --  105.52  61.00 -60.00   45
 45  ω     81.00 108.00   1.00    2.69    --  105.52  45.00 120.00   27
 46  ω     34.00 113.00   1.00    2.69    --  105.52-125.00-120.00   79
 47  ω     79.00 106.00   1.00    2.69    --  105.52  61.00   0.00   27
 48  ω     76.00 102.00   1.00    2.69    --  105.52  68.00 -80.75   26
 49  ω     81.00 107.00   1.00    2.69    --  105.52  45.00  60.00   26
 50  ω     82.00 109.00   1.00    2.69    --  105.52  45.00  90.00   27
 51  ω     83.00 110.00   1.00    2.69    --  105.52  45.00 150.00   27
 52  ω     79.00 106.00   1.00    2.69    --  105.52  61.00-180.00   27
 53  ω     81.00 107.00   1.00    2.69    --  105.52  46.00-105.58   26
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Atlas diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0571555000
_diffrn_orient_matrix_UB_12      0.1761533000
_diffrn_orient_matrix_UB_13      -0.0106938000
_diffrn_orient_matrix_UB_21      0.0754659000
_diffrn_orient_matrix_UB_22      0.0024567000
_diffrn_orient_matrix_UB_23      0.0813540000
_diffrn_orient_matrix_UB_31      0.1438180000
_diffrn_orient_matrix_UB_32      -0.0712467000
_diffrn_orient_matrix_UB_33      -0.0235553000
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          NA
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2561
_reflns_number_total             2631
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+0.4433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0671
_refine_special_details          NA
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C4(H4A,H4B,H4C), C15(H15A,H15B,H15C), C12(H12A,H12B,H12C)
;
_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
Cl1 Cl 0.93458(3) 0.83601(4) 0.63542(2) 0.02858(9) Uani 1 1 d . . . . .
Cl2 Cl 0.54944(4) 0.80460(5) 0.59211(2) 0.03875(11) Uani 1 1 d . . . . .
Al3 Al 0.75619(4) 0.70710(4) 0.57078(2) 0.02242(10) Uani 1 1 d . . . . .
O13 O 0.77299(10) 0.74014(11) 0.47649(4) 0.02764(19) Uani 1 1 d . . . . .
O10 O 0.81589(11) 0.67002(11) 0.36283(5) 0.0305(2) Uani 1 1 d . . . . .
N6 N 0.77005(11) 0.47680(12) 0.57550(5) 0.0226(2) Uani 1 1 d . . . . .
C9 C 0.80048(13) 0.62555(15) 0.43130(6) 0.0233(2) Uani 1 1 d . . . . .
C7 C 0.79721(12) 0.38973(14) 0.51676(6) 0.0227(2) Uani 1 1 d . . . . .
C8 C 0.81446(14) 0.46024(15) 0.44807(6) 0.0244(2) Uani 1 1 d . . . . .
H8 H 0.837569 0.388112 0.410286 0.029 Uiso 1 1 calc R U . . .
C5 C 0.74335(14) 0.38720(16) 0.64397(6) 0.0285(3) Uani 1 1 d . . . . .
H5 H 0.801502 0.281893 0.647081 0.034 Uiso 1 1 calc R U . . .
C14 C 0.81249(16) 0.20467(15) 0.52076(8) 0.0312(3) Uani 1 1 d . . . . .
H14A H 0.897400 0.175207 0.558193 0.047 Uiso 1 1 calc R U . . .
H14B H 0.829176 0.161930 0.472377 0.047 Uiso 1 1 calc R U . . .
H14C H 0.720818 0.156559 0.534315 0.047 Uiso 1 1 calc R U . . .
C11 C 0.79020(16) 0.84165(16) 0.34106(7) 0.0329(3) Uani 1 1 d . . . . .
H11A H 0.858674 0.915042 0.373449 0.040 Uiso 1 1 calc R U . . .
H11B H 0.685960 0.873960 0.344691 0.040 Uiso 1 1 calc R U . . .
C4 C 0.57822(17) 0.3449(2) 0.63990(8) 0.0388(3) Uani 1 1 d . . . . .
H4A H 0.519241 0.446787 0.635979 0.058 Uiso 1 1 calc R U . . .
H4B H 0.562238 0.285054 0.684762 0.058 Uiso 1 1 calc R U . . .
H4C H 0.546959 0.275735 0.596337 0.058 Uiso 1 1 calc R U . . .
C15 C 0.79830(18) 0.4899(2) 0.71227(7) 0.0394(3) Uani 1 1 d . . . . .
H15A H 0.904220 0.516404 0.712999 0.059 Uiso 1 1 calc R U . . .
H15B H 0.785759 0.427307 0.756911 0.059 Uiso 1 1 calc R U . . .
H15C H 0.740336 0.592309 0.710924 0.059 Uiso 1 1 calc R U . . .
C12 C 0.8196(3) 0.8533(2) 0.26240(8) 0.0552(5) Uani 1 1 d . . . . .
H12A H 0.749557 0.781835 0.230948 0.083 Uiso 1 1 calc R U . . .
H12B H 0.922227 0.818161 0.259563 0.083 Uiso 1 1 calc R U . . .
H12C H 0.806089 0.967699 0.245296 0.083 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Al3 2.1288(4) . ?
Cl2 Al3 2.1178(5) . ?
Al3 O13 1.7689(9) . ?
Al3 N6 1.8722(11) . ?
O13 C9 1.2899(15) . ?
O10 C9 1.3264(14) . ?
O10 C11 1.4562(15) . ?
N6 C7 1.3352(16) . ?
N6 C5 1.4945(14) . ?
C9 C8 1.3762(17) . ?
C7 C8 1.4063(16) . ?
C7 C14 1.5073(17) . ?
C8 H8 0.9500 . ?
C5 H5 1.0000 . ?
C5 C4 1.5237(19) . ?
C5 C15 1.5206(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.500(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
Cl2 Al3 Cl1 109.48(2) . . ?
O13 Al3 Cl1 107.37(3) . . ?
O13 Al3 Cl2 108.98(4) . . ?
O13 Al3 N6 100.43(4) . . ?
N6 Al3 Cl1 115.07(3) . . ?
N6 Al3 Cl2 114.76(4) . . ?
C9 O13 Al3 124.34(8) . . ?
C9 O10 C11 118.81(10) . . ?
C7 N6 Al3 120.61(8) . . ?
C7 N6 C5 118.98(10) . . ?
C5 N6 Al3 120.34(8) . . ?
O13 C9 O10 117.53(11) . . ?
O13 C9 C8 125.39(11) . . ?
O10 C9 C8 117.07(11) . . ?
N6 C7 C8 123.86(11) . . ?
N6 C7 C14 120.90(11) . . ?
C8 C7 C14 115.24(11) . . ?
C9 C8 C7 125.12(11) . . ?
C9 C8 H8 117.4 . . ?
C7 C8 H8 117.4 . . ?
N6 C5 H5 108.3 . . ?
N6 C5 C4 110.19(10) . . ?
N6 C5 C15 110.19(10) . . ?
C4 C5 H5 108.3 . . ?
C15 C5 H5 108.3 . . ?
C15 C5 C4 111.37(12) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O10 C11 H11A 110.5 . . ?
O10 C11 H11B 110.5 . . ?
O10 C11 C12 106.13(12) . . ?
H11A C11 H11B 108.7 . . ?
C12 C11 H11A 110.5 . . ?
C12 C11 H11B 110.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C15 H15A 109.5 . . ?
C5 C15 H15B 109.5 . . ?
C5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
Cl1 Al3 O13 C9 115.39(9) . . . . ?
Cl1 Al3 N6 C7 -110.65(8) . . . . ?
Cl1 Al3 N6 C5 72.39(9) . . . . ?
Cl2 Al3 O13 C9 -126.11(9) . . . . ?
Cl2 Al3 N6 C7 120.95(8) . . . . ?
Cl2 Al3 N6 C5 -56.01(9) . . . . ?
Al3 O13 C9 O10 -177.37(8) . . . . ?
Al3 O13 C9 C8 2.99(17) . . . . ?
Al3 N6 C7 C8 -1.20(16) . . . . ?
Al3 N6 C7 C14 178.40(9) . . . . ?
Al3 N6 C5 C4 89.23(12) . . . . ?
Al3 N6 C5 C15 -34.06(14) . . . . ?
O13 Al3 N6 C7 4.27(10) . . . . ?
O13 Al3 N6 C5 -172.70(8) . . . . ?
O13 C9 C8 C7 1.7(2) . . . . ?
O10 C9 C8 C7 -177.96(11) . . . . ?
N6 Al3 O13 C9 -5.21(10) . . . . ?
N6 C7 C8 C9 -2.50(19) . . . . ?
C9 O10 C11 C12 178.66(12) . . . . ?
C7 N6 C5 C4 -87.78(14) . . . . ?
C7 N6 C5 C15 148.93(12) . . . . ?
C5 N6 C7 C8 175.80(11) . . . . ?
C5 N6 C7 C14 -4.60(16) . . . . ?
C14 C7 C8 C9 177.88(12) . . . . ?
C11 O10 C9 O13 -4.50(16) . . . . ?
C11 O10 C9 C8 175.17(11) . . . . ?

_olex2_exptl_crystal_mounting_method 
'using oil on a nylon loop under flow of N2'
_olex2_submission_original_sample_id AlCl2(AME)iPr
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.668
_oxdiff_exptl_absorpt_empirical_full_min 0.702
####################################################################### 
# 
# 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_exp_1511
_database_code_depnum_ccdc_archive 'CCDC 2101973'
loop_
_audit_author_name
_audit_author_address
'Caroline E. Knapp'
;UCL
United Kingdom
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_audit_creation_date             2021-03-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Gallium chlorido bis-isopropylamidoenoate'
_chemical_formula_moiety         'C18 H32 Cl Ga N2 O4'
_chemical_formula_sum            'C18 H32 Cl Ga N2 O4'
_chemical_formula_weight         445.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ga Cl C18 H32 O4 N2'
_chemical_oxdiff_usercomment     'CEK KLM'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1961(2)
_cell_length_b                   12.6013(2)
_cell_length_c                   14.5825(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.144(2)
_cell_angle_gamma                90
_cell_volume                     2182.42(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24955
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.4170
_cell_measurement_theta_min      3.6710
_shelx_estimated_absorpt_T_max   0.750
_shelx_estimated_absorpt_T_min   0.610
_exptl_absorpt_coefficient_mu    3.048
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             936
_exptl_crystal_preparation       
'reaction of gallium chloride with 2 equiv of lithium salt of ligand'
_exptl_crystal_recrystallization_method 'crystallised from hexane'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32986
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.674
_diffrn_reflns_theta_min         4.275
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 -21.00   1.00    1.00    --  -43.42 -38.00  90.00   52
  2  ω   -106.00 -67.00   1.00    1.00    --  -43.42 -57.00 -60.00   39
  3  ω    -90.00 -64.00   1.00    1.00    --  -43.42 -77.00 120.00   26
  4  ω    -58.00 -12.00   1.00    1.00    --  -43.42 -77.00   0.00   46
  5  ω    -62.00  27.00   1.00    1.00    --  -43.42  57.00-150.00   89
  6  ω    -37.00 -12.00   1.00    1.00    --  -43.42 -77.00 120.00   25
  7  ω   -115.00 -12.00   1.00    1.00    --  -43.42 -77.00-150.00  103
  8  ω    -62.00 -17.00   1.00    1.00    --  -43.42 -57.00 -60.00   45
  9  ω    -85.00  -2.00   1.00    1.00    --  -43.42 125.00 -90.00   83
 10  ω   -117.00 -14.00   1.00    1.00    --  -43.42 -77.00  90.00  103
 11  ω    -49.00 -12.00   1.00    1.00    --  -43.42 -77.00 -90.00   37
 12  ω   -117.00 -74.00   1.00    1.00    --  -43.42 -77.00 -90.00   43
 13  ω      1.00  61.00   1.00    1.00    --   43.42 -99.00  90.00   60
 14  ω     74.00 100.00   1.00    1.00    --  105.83  77.00 -90.00   26
 15  ω     78.00 108.00   1.00    1.00    --  105.83  61.00 -90.00   30
 16  ω     78.00 176.00   1.00    1.00    --  105.83  61.00  30.00   98
 17  ω    124.00 150.00   1.00    1.00    --  105.83  77.00-180.00   26
 18  ω     74.00 100.00   1.00    1.00    --  105.83  77.00   0.00   26
 19  ω     74.00 100.00   1.00    1.00    --  105.83  77.00-180.00   26
 20  ω     27.00  99.00   1.00    1.00    --  105.83 -94.00  60.00   72
 21  ω     78.00 129.00   1.00    1.00    --  105.83  61.00-120.00   51
 22  ω     78.00 170.00   1.00    1.00    --  105.83  61.00 120.00   92
 23  ω     74.00 100.00   1.00    1.00    --  105.83  77.00 120.00   26
 24  ω     81.00 107.00   1.00    1.00    --  105.83 -94.00 -30.00   26
 25  ω     78.00 103.00   1.00    1.00    --  105.83  61.00-180.00   25
 26  ω     74.00  99.00   1.00    1.00    --  105.83  77.00 -60.00   25
 27  ω    129.00 177.00   1.00    1.00    --  105.83  77.00 -60.00   48
 28  ω     74.00 100.00   1.00    1.00    --  105.83  77.00-150.00   26
 29  ω     78.00 165.00   1.00    1.00    --  105.83  61.00 -30.00   87
 30  ω     79.00 105.00   1.00    1.00    --  105.83  61.00 150.00   26
 31  ω     36.00 118.00   1.00    1.00    --  105.83-125.00-120.00   82
 32  ω    151.00 176.00   1.00    1.00    --  105.83  61.00   0.00   25
 33  ω     74.00  99.00   1.00    1.00    --  105.83  77.00 -30.00   25
 34  ω    148.00 176.00   1.00    1.00    --  105.83  61.00-150.00   28
 35  ω     79.00 105.00   1.00    1.00    --  105.83  61.00   0.00   26
 36  ω    114.00 178.00   1.00    1.00    --  105.83  77.00-120.00   64
 37  ω     78.00 145.00   1.00    1.00    --  105.83  61.00-150.00   67
 38  ω     78.00 104.00   1.00    1.00    --  105.83  61.00  90.00   26
 39  ω    148.00 175.00   1.00    1.00    --  105.83  77.00  90.00   27
 40  ω     79.00 144.00   1.00    1.00    --  105.83  61.00 -60.00   65
 41  ω     74.00 100.00   1.00    1.00    --  105.83  77.00  30.00   26
 42  ω     74.00 100.00   1.00    1.00    --  105.83  77.00  90.00   26
 43  ω     78.00 104.00   1.00    1.00    --  105.83  61.00  60.00   26
 44  ω     74.00 177.00   1.00    1.00    --  105.83  77.00 150.00  103
 45  ω     74.00  99.00   1.00    1.00    --  105.83  77.00-120.00   25
 46  ω     37.00 135.00   1.00    1.00    --  105.83 -77.00-120.00   98
 47  ω     34.00 113.00   1.00    1.00    --  105.83-125.00-180.00   79
 48  ω     77.00 174.00   1.00    1.00    --  105.83  66.00  70.70   97
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1229068000
_diffrn_orient_matrix_UB_12      -0.0033235000
_diffrn_orient_matrix_UB_13      -0.0570051000
_diffrn_orient_matrix_UB_21      -0.0263093000
_diffrn_orient_matrix_UB_22      0.1003773000
_diffrn_orient_matrix_UB_23      0.0513807000
_diffrn_orient_matrix_UB_31      0.0320555000
_diffrn_orient_matrix_UB_32      0.0696735000
_diffrn_orient_matrix_UB_33      -0.0766937000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4231
_reflns_number_total             4359
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+2.3575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0802
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C16(H16), C7(H7)
1.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C14(H14A,H14B)
1.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C2(H2)
1.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C18(H18A,H18B,H18C), C4(H4A,H4B,H4C), C9(H9A,H9B,H9C),
 C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C6(H6A,H6B,H6C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.48768(2) 0.31438(2) 0.25725(2) 0.02192(8) Uani 1 1 d . . . . .
Cl1 Cl 0.49841(4) 0.49207(4) 0.26499(4) 0.03730(13) Uani 1 1 d . . . . .
O3 O 0.58155(11) 0.31277(11) 0.38736(9) 0.0283(3) Uani 1 1 d . . . . .
O1 O 0.40238(12) 0.33320(12) 0.12422(10) 0.0299(3) Uani 1 1 d . . . . .
O4 O 0.74241(12) 0.37076(13) 0.47925(10) 0.0355(3) Uani 1 1 d . . . . .
O2 O 0.25878(13) 0.41702(13) 0.02998(11) 0.0378(4) Uani 1 1 d . . . . .
N2 N 0.60073(13) 0.23284(12) 0.21199(11) 0.0240(3) Uani 1 1 d . . . . .
N1 N 0.35745(13) 0.24805(13) 0.29042(11) 0.0264(3) Uani 1 1 d . . . . .
C1 C 0.30140(17) 0.36336(16) 0.10902(14) 0.0293(4) Uani 1 1 d . . . . .
C12 C 0.70963(16) 0.24741(15) 0.24943(14) 0.0258(4) Uani 1 1 d . . . . .
C10 C 0.68633(17) 0.32750(15) 0.39859(14) 0.0269(4) Uani 1 1 d . . . . .
C11 C 0.75066(16) 0.30021(16) 0.33445(14) 0.0285(4) Uani 1 1 d . . . . .
H11 H 0.826513 0.318536 0.349399 0.034 Uiso 1 1 calc R U . . .
C3 C 0.25360(17) 0.28127(16) 0.24853(15) 0.0291(4) Uani 1 1 d . . . . .
C2 C 0.22739(17) 0.34330(17) 0.16727(15) 0.0318(4) Uani 1 1 d . . . . .
H2 H 0.155920 0.373269 0.150800 0.038 Uiso 1 1 calc R U . . .
C16 C 0.55746(19) 0.16400(16) 0.12815(14) 0.0309(4) Uani 1 1 d . . . . .
H16 H 0.475778 0.161785 0.121958 0.037 Uiso 1 1 calc R U . . .
C7 C 0.37000(19) 0.16903(18) 0.36831(15) 0.0361(5) Uani 1 1 d . . . . .
H7 H 0.299396 0.128989 0.358396 0.043 Uiso 1 1 calc R U . . .
C13 C 0.80048(18) 0.20816(19) 0.20269(16) 0.0369(5) Uani 1 1 d . . . . .
H13A H 0.824582 0.138825 0.226210 0.055 Uiso 1 1 calc R U . . .
H13B H 0.863288 0.256076 0.216323 0.055 Uiso 1 1 calc R U . . .
H13C H 0.771326 0.204630 0.135818 0.055 Uiso 1 1 calc R U . . .
C18 C 0.5726(2) 0.2109(2) 0.03522(15) 0.0399(5) Uani 1 1 d . . . . .
H18A H 0.555175 0.285310 0.033315 0.060 Uiso 1 1 calc R U . . .
H18B H 0.522922 0.175671 -0.016301 0.060 Uiso 1 1 calc R U . . .
H18C H 0.649080 0.201299 0.030261 0.060 Uiso 1 1 calc R U . . .
C4 C 0.15339(18) 0.2500(2) 0.28739(18) 0.0412(5) Uani 1 1 d . . . . .
H4A H 0.134274 0.177265 0.271749 0.062 Uiso 1 1 calc R U . . .
H4B H 0.090479 0.294575 0.260504 0.062 Uiso 1 1 calc R U . . .
H4C H 0.171793 0.258193 0.354600 0.062 Uiso 1 1 calc R U . . .
C5 C 0.3373(2) 0.4459(2) -0.02745(16) 0.0394(5) Uani 1 1 d . . . . .
H5A H 0.367619 0.382595 -0.050294 0.047 Uiso 1 1 calc R U . . .
H5B H 0.399245 0.486703 0.009517 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6755(2) 0.4158(2) 0.54084(16) 0.0390(5) Uani 1 1 d . . . . .
H14A H 0.638247 0.359700 0.567757 0.047 Uiso 1 1 calc R U . . .
H14B H 0.618491 0.463019 0.505481 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4629(2) 0.09031(19) 0.36480(18) 0.0446(6) Uani 1 1 d . . . . .
H9A H 0.449664 0.058859 0.303300 0.067 Uiso 1 1 calc R U . . .
H9B H 0.463803 0.035856 0.411010 0.067 Uiso 1 1 calc R U . . .
H9C H 0.534131 0.126339 0.377882 0.067 Uiso 1 1 calc R U . . .
C8 C 0.3876(2) 0.2222(3) 0.46471(16) 0.0516(7) Uani 1 1 d . . . . .
H8A H 0.456715 0.261790 0.476994 0.077 Uiso 1 1 calc R U . . .
H8B H 0.391302 0.169000 0.512401 0.077 Uiso 1 1 calc R U . . .
H8C H 0.325963 0.269380 0.465318 0.077 Uiso 1 1 calc R U . . .
C17 C 0.5949(2) 0.04882(19) 0.14137(18) 0.0482(6) Uani 1 1 d . . . . .
H17A H 0.673305 0.043762 0.140769 0.072 Uiso 1 1 calc R U . . .
H17B H 0.551563 0.006702 0.091152 0.072 Uiso 1 1 calc R U . . .
H17C H 0.583585 0.023280 0.200545 0.072 Uiso 1 1 calc R U . . .
C6 C 0.2748(2) 0.5103(2) -0.10804(18) 0.0500(6) Uani 1 1 d . . . . .
H6A H 0.324903 0.530619 -0.147094 0.075 Uiso 1 1 calc R U . . .
H6B H 0.245208 0.572779 -0.084681 0.075 Uiso 1 1 calc R U . . .
H6C H 0.213965 0.469117 -0.144339 0.075 Uiso 1 1 calc R U . . .
C15 C 0.7530(2) 0.4750(2) 0.61635(19) 0.0527(7) Uani 1 1 d . . . . .
H15A H 0.790309 0.529466 0.588875 0.079 Uiso 1 1 calc R U . . .
H15B H 0.807937 0.427222 0.651764 0.079 Uiso 1 1 calc R U . . .
H15C H 0.710902 0.506823 0.657390 0.079 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Cl1 2.2443(5) . ?
Ga1 O3 1.9807(14) . ?
Ga1 O1 1.9960(14) . ?
Ga1 N2 1.9510(16) . ?
Ga1 N1 1.9506(16) . ?
O3 C10 1.264(2) . ?
O1 C1 1.259(2) . ?
O4 C10 1.335(2) . ?
O4 C14 1.459(3) . ?
O2 C1 1.335(2) . ?
O2 C5 1.454(3) . ?
N2 C12 1.329(2) . ?
N2 C16 1.494(2) . ?
N1 C3 1.342(3) . ?
N1 C7 1.492(3) . ?
C1 C2 1.396(3) . ?
C12 C11 1.396(3) . ?
C12 C13 1.510(3) . ?
C10 C11 1.394(3) . ?
C11 H11 0.9300 . ?
C3 C2 1.395(3) . ?
C3 C4 1.512(3) . ?
C2 H2 0.9300 . ?
C16 H16 0.9800 . ?
C16 C18 1.528(3) . ?
C16 C17 1.521(3) . ?
C7 H7 0.9800 . ?
C7 C9 1.516(3) . ?
C7 C8 1.528(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.487(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.480(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ga1 Cl1 87.00(4) . . ?
O3 Ga1 O1 172.85(6) . . ?
O1 Ga1 Cl1 86.67(5) . . ?
N2 Ga1 Cl1 120.32(5) . . ?
N2 Ga1 O3 91.13(6) . . ?
N2 Ga1 O1 89.20(6) . . ?
N1 Ga1 Cl1 117.16(5) . . ?
N1 Ga1 O3 94.82(6) . . ?
N1 Ga1 O1 91.03(6) . . ?
N1 Ga1 N2 122.42(7) . . ?
C10 O3 Ga1 118.00(12) . . ?
C1 O1 Ga1 118.66(13) . . ?
C10 O4 C14 117.07(16) . . ?
C1 O2 C5 116.48(16) . . ?
C12 N2 Ga1 120.36(13) . . ?
C12 N2 C16 123.40(16) . . ?
C16 N2 Ga1 115.93(12) . . ?
C3 N1 Ga1 119.40(14) . . ?
C3 N1 C7 118.53(17) . . ?
C7 N1 Ga1 121.76(13) . . ?
O1 C1 O2 118.55(18) . . ?
O1 C1 C2 125.45(19) . . ?
O2 C1 C2 115.99(18) . . ?
N2 C12 C11 123.63(17) . . ?
N2 C12 C13 122.46(18) . . ?
C11 C12 C13 113.91(18) . . ?
O3 C10 O4 118.30(18) . . ?
O3 C10 C11 125.69(18) . . ?
O4 C10 C11 115.99(18) . . ?
C12 C11 H11 117.6 . . ?
C10 C11 C12 124.81(18) . . ?
C10 C11 H11 117.6 . . ?
N1 C3 C2 124.88(18) . . ?
N1 C3 C4 120.5(2) . . ?
C2 C3 C4 114.59(19) . . ?
C1 C2 H2 117.9 . . ?
C3 C2 C1 124.30(19) . . ?
C3 C2 H2 117.9 . . ?
N2 C16 H16 104.7 . . ?
N2 C16 C18 114.18(18) . . ?
N2 C16 C17 114.23(17) . . ?
C18 C16 H16 104.7 . . ?
C17 C16 H16 104.7 . . ?
C17 C16 C18 112.87(19) . . ?
N1 C7 H7 107.3 . . ?
N1 C7 C9 111.05(18) . . ?
N1 C7 C8 112.1(2) . . ?
C9 C7 H7 107.3 . . ?
C9 C7 C8 111.6(2) . . ?
C8 C7 H7 107.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 H5A 110.1 . . ?
O2 C5 H5B 110.1 . . ?
O2 C5 C6 107.80(19) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
O4 C14 H14A 110.2 . . ?
O4 C14 H14B 110.2 . . ?
O4 C14 C15 107.61(19) . . ?
H14A C14 H14B 108.5 . . ?
C15 C14 H14A 110.2 . . ?
C15 C14 H14B 110.2 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

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
Ga1 O3 C10 O4 151.91(14) . . . . ?
Ga1 O3 C10 C11 -29.6(3) . . . . ?
Ga1 O1 C1 O2 152.60(15) . . . . ?
Ga1 O1 C1 C2 -29.1(3) . . . . ?
Ga1 N2 C12 C11 15.2(3) . . . . ?
Ga1 N2 C12 C13 -164.47(15) . . . . ?
Ga1 N2 C16 C18 100.83(18) . . . . ?
Ga1 N2 C16 C17 -127.16(18) . . . . ?
Ga1 N1 C3 C2 15.3(3) . . . . ?
Ga1 N1 C3 C4 -166.17(15) . . . . ?
Ga1 N1 C7 C9 -43.6(2) . . . . ?
Ga1 N1 C7 C8 82.0(2) . . . . ?
O3 C10 C11 C12 -3.3(3) . . . . ?
O1 C1 C2 C3 -3.8(3) . . . . ?
O4 C10 C11 C12 175.19(19) . . . . ?
O2 C1 C2 C3 174.54(19) . . . . ?
N2 C12 C11 C10 11.9(3) . . . . ?
N1 C3 C2 C1 12.1(3) . . . . ?
C1 O2 C5 C6 -176.5(2) . . . . ?
C12 N2 C16 C18 -72.8(2) . . . . ?
C12 N2 C16 C17 59.2(3) . . . . ?
C10 O4 C14 C15 -170.2(2) . . . . ?
C3 N1 C7 C9 142.77(19) . . . . ?
C3 N1 C7 C8 -91.6(2) . . . . ?
C16 N2 C12 C11 -171.42(18) . . . . ?
C16 N2 C12 C13 8.9(3) . . . . ?
C7 N1 C3 C2 -171.0(2) . . . . ?
C7 N1 C3 C4 7.6(3) . . . . ?
C13 C12 C11 C10 -168.4(2) . . . . ?
C4 C3 C2 C1 -166.5(2) . . . . ?
C5 O2 C1 O1 -6.4(3) . . . . ?
C5 O2 C1 C2 175.16(19) . . . . ?
C14 O4 C10 O3 -11.1(3) . . . . ?
C14 O4 C10 C11 170.27(19) . . . . ?

_olex2_date_sample_data_collection 2019-03-06
_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_original_sample_id xstr1007
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.512
_oxdiff_exptl_absorpt_empirical_full_min 0.772
_chemical_properties_physical    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_xstr1131
_database_code_depnum_ccdc_archive 'CCDC 2101974'
loop_
_audit_author_name
_audit_author_address
'Caroline Knapp'
;UCL
United Kingdom
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_audit_creation_date             2021-08-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
caroline.knapp@ucl.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        
'Gallium chlorido bis-2,6-diisopropylamidoenoate'
_chemical_formula_moiety         'C36 H52 Cl Ga N2 O4'
_chemical_formula_sum            'C36 H52 Cl Ga N2 O4'
_chemical_formula_weight         681.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.97530(10)
_cell_length_b                   23.7494(2)
_cell_length_c                   16.86750(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.4410(10)
_cell_angle_gamma                90
_cell_volume                     3572.75(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43130
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.5140
_cell_measurement_theta_min      4.5140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.045
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_preparation       
'Reaction of gallium chloride with lithium salt of ligand in hexane'
_exptl_crystal_recrystallization_method 'crystallised from a solution of hexane'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            60788
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.689
_diffrn_reflns_theta_min         4.563
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00 -15.00   1.00    1.00    --  -42.75 -57.00  60.00   76
  2  ω   -113.00 -15.00   1.00    1.00    --  -42.75 -57.00 -30.00   98
  3  ω   -115.00 -17.00   1.00    1.00    --  -42.75 -57.00 150.00   98
  4  ω    -68.00  -6.00   1.00    1.00    --  -42.75 125.00  30.00   62
  5  ω   -108.00 -15.00   1.00    1.00    --  -42.75 -57.00-150.00   93
  6  ω   -115.00 -62.00   1.00    1.00    --  -42.75-152.00 150.00   53
  7  ω    -82.00  -6.00   1.00    1.00    --  -42.75 125.00 120.00   76
  8  ω     10.00  40.00   1.00    1.00    --   42.75  78.00-178.19   30
  9  ω      6.00  64.00   1.00    1.00    --   42.75 -99.00   0.00   58
 10  ω     10.00  39.00   1.00    1.00    --   42.75  77.00 100.14   29
 11  ω     15.00  41.00   1.00    1.00    --   42.75  71.00  39.50   26
 12  ω     79.00 107.00   1.00    1.00    --   42.75  72.00 -91.56   28
 13  ω     14.00  53.00   1.00    1.00    --   42.75  73.00 -26.79   39
 14  ω     13.00  69.00   1.00    1.00    --   42.75  72.00 -91.56   56
 15  ω     89.00 117.00   1.00    1.00    --   42.75  73.00 -26.79   28
 16  ω     70.00 108.00   1.00    1.00    --   42.75  71.00  39.50   38
 17  ω     74.00 177.00   1.00    1.00    --  104.49  66.00  81.07  103
 18  ω     76.00 103.00   1.00    1.00    --  104.49  57.00-160.78   27
 19  ω     75.00 103.00   1.00    1.00    --  104.49  65.00-117.91   28
 20  ω     74.00 129.00   1.00    1.00    --  104.49  70.00 -57.77   55
 21  ω     75.00 102.00   1.00    1.00    --  104.49  65.00 -15.91   27
 22  ω     74.00 175.00   1.00    1.00    --  104.49  70.00 -83.86  101
 23  ω    127.00 177.00   1.00    1.00    --  104.49  63.00 104.81   50
 24  ω     75.00 106.00   1.00    1.00    --  104.49 -94.00  90.00   31
 25  ω     74.00 178.00   1.00    1.00    --  104.49  69.00-137.49  104
 26  ω     24.00 101.00   1.00    1.00    --  104.49 -94.00 -60.00   77
 27  ω    108.00 178.00   1.00    1.00    --  104.49  67.00 159.76   70
 28  ω     35.00 105.00   1.00    1.00    --  104.49 -94.00-180.00   70
 29  ω     31.00 106.00   1.00    1.00    --  104.49 -94.00   0.00   75
 30  ω     74.00 101.00   1.00    1.00    --  104.49  67.00 159.76   27
 31  ω     75.00 101.00   1.00    1.00    --  104.49  63.00 104.81   26
 32  ω     74.00 149.00   1.00    1.00    --  104.49  67.00  16.21   75
 33  ω     75.00 101.00   1.00    1.00    --  104.49  61.00   0.00   26
 34  ω     75.00 119.00   1.00    1.00    --  104.49  64.00  33.86   44
 35  ω    143.00 170.00   1.00    1.00    --  104.49  74.00  -7.83   27
 36  ω     75.00 102.00   1.00    1.00    --  104.49  61.00 120.00   27
 37  ω    124.00 162.00   1.00    1.00    --  104.49  58.00  55.98   38
 38  ω     33.00 132.00   1.00    1.00    --  104.49 -61.00  30.00   99
 39  ω     75.00 135.00   1.00    1.00    --  104.49  61.00 150.00   60
 40  ω     76.00 120.00   1.00    1.00    --  104.49  58.00  55.98   44
 41  ω     75.00 145.00   1.00    1.00    --  104.49  61.00-150.00   70
 42  ω     75.00 101.00   1.00    1.00    --  104.49  61.00 -60.00   26
 43  ω     75.00 102.00   1.00    1.00    --  104.49  61.00 -30.00   27
 44  ω     73.00 100.00   1.00    1.00    --  104.49  74.00  -7.83   27
 45  ω     76.00 102.00   1.00    1.00    --  104.49  59.00  72.76   26
 46  ω     75.00 102.00   1.00    1.00    --  104.49  61.00-180.00   27
 47  ω    123.00 164.00   1.00    1.00    --  104.49  61.00 -90.00   41
 48  ω     75.00 117.00   1.00    1.00    --  104.49  61.00 -90.00   42
 49  ω    109.00 178.00   1.00    1.00    --  104.49  72.00 -36.99   69
 50  ω     75.00 102.00   1.00    1.00    --  104.49  61.00  60.00   27
 51  ω     97.00 178.00   1.00    1.00    --  104.49 125.00   0.00   81
 52  ω     73.00 101.00   1.00    1.00    --  104.49  72.00 -36.99   28
 53  ω     76.00 112.00   1.00    1.00    --  104.49  58.00 138.49   36
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6734
_reflns_number_total             7039
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7039
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+1.5400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0840
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H5AA(0.4) H5AB(0.4) H5BC(0.6) H5BD(0.6) C6(0.4) H6A(0.4) H6B(0.4)
 H6C(0.4) C6A(0.6) H6AA(0.6) H6AB(0.6) H6AC(0.6)
3.a Ternary CH refined with riding coordinates:
 C31(H31), C13(H13), C34(H34), C16(H16)
3.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C5(H5AA,H5AB), C5(H5BC,H5BD)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C21(H21), C9(H9), C27(H27), C10(H10), C11(H11), C29(H29), C28(H28)
3.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C1(H1A,H1B,H1C), C36(H36A,H36B,H36C), C33(H33A,H33B,
 H33C), C14(H14A,H14B,H14C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C17(H17A,
 H17B,H17C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C24(H24A,H24B,H24C),
 C6(H6A,H6B,H6C), C6A(H6AA,H6AB,H6AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.44760(2) 0.73582(2) 0.68946(2) 0.01612(7) Uani 1 1 d . . . . .
Cl1 Cl 0.34555(5) 0.73916(2) 0.80317(2) 0.03256(10) Uani 1 1 d . . . . .
O3 O 0.57125(11) 0.80199(4) 0.72266(6) 0.0229(2) Uani 1 1 d . . . . .
O1 O 0.32648(11) 0.66904(4) 0.65495(6) 0.0244(2) Uani 1 1 d . . . . .
O4 O 0.76966(12) 0.85187(4) 0.77430(6) 0.0287(2) Uani 1 1 d . . . . .
O2 O 0.14316(12) 0.61803(4) 0.58950(7) 0.0294(2) Uani 1 1 d . . . . .
N1 N 0.34331(12) 0.78187(5) 0.60164(6) 0.0170(2) Uani 1 1 d . . . . .
N2 N 0.62949(13) 0.68816(5) 0.68985(6) 0.0182(2) Uani 1 1 d . . . . .
C2 C 0.22822(16) 0.76352(5) 0.55026(8) 0.0188(3) Uani 1 1 d . . . . .
C7 C 0.38563(15) 0.84056(5) 0.59467(7) 0.0182(3) Uani 1 1 d . . . . .
C4 C 0.21756(15) 0.66675(6) 0.60097(9) 0.0215(3) Uani 1 1 d . . . . .
C3 C 0.16549(16) 0.71012(6) 0.55000(8) 0.0223(3) Uani 1 1 d . . . . .
H3 H 0.080976 0.702703 0.512304 0.027 Uiso 1 1 calc R U . . .
C8 C 0.30582(16) 0.88256(6) 0.63112(8) 0.0211(3) Uani 1 1 d . . . . .
C20 C 0.77015(15) 0.70577(6) 0.71414(8) 0.0207(3) Uani 1 1 d . . . . .
C25 C 0.61358(15) 0.62915(6) 0.66770(8) 0.0198(3) Uani 1 1 d . . . . .
C12 C 0.50620(16) 0.85457(6) 0.55219(8) 0.0222(3) Uani 1 1 d . . . . .
C26 C 0.59550(16) 0.58850(6) 0.72675(8) 0.0225(3) Uani 1 1 d . . . . .
C22 C 0.70988(16) 0.80361(6) 0.74529(8) 0.0221(3) Uani 1 1 d . . . . .
C19 C 0.89838(17) 0.66480(7) 0.71136(9) 0.0283(3) Uani 1 1 d . . . . .
H19A H 0.884105 0.632568 0.745990 0.042 Uiso 1 1 calc R U . . .
H19B H 0.993136 0.683609 0.729839 0.042 Uiso 1 1 calc R U . . .
H19C H 0.901038 0.651671 0.656458 0.042 Uiso 1 1 calc R U . . .
C21 C 0.81054(17) 0.75926(6) 0.74134(9) 0.0246(3) Uani 1 1 d . . . . .
H21 H 0.913406 0.766173 0.758383 0.029 Uiso 1 1 calc R U . . .
C9 C 0.35385(18) 0.93829(6) 0.62636(9) 0.0272(3) Uani 1 1 d . . . . .
H9 H 0.301692 0.967158 0.650817 0.033 Uiso 1 1 calc R U . . .
C27 C 0.57933(18) 0.53228(6) 0.70356(9) 0.0279(3) Uani 1 1 d . . . . .
H27 H 0.566288 0.504434 0.742625 0.033 Uiso 1 1 calc R U . . .
C1 C 0.15932(17) 0.80236(6) 0.48583(9) 0.0263(3) Uani 1 1 d . . . . .
H1A H 0.109028 0.833541 0.510063 0.039 Uiso 1 1 calc R U . . .
H1B H 0.086056 0.781527 0.449611 0.039 Uiso 1 1 calc R U . . .
H1C H 0.237985 0.817325 0.455866 0.039 Uiso 1 1 calc R U . . .
C31 C 0.59494(19) 0.60267(6) 0.81478(9) 0.0269(3) Uani 1 1 d . . . . .
H31 H 0.619619 0.643533 0.822120 0.032 Uiso 1 1 calc R U . . .
C10 C 0.47550(19) 0.95241(6) 0.58690(10) 0.0311(3) Uani 1 1 d . . . . .
H10 H 0.507612 0.990470 0.585299 0.037 Uiso 1 1 calc R U . . .
C13 C 0.16862(17) 0.87035(6) 0.67355(9) 0.0248(3) Uani 1 1 d . . . . .
H13 H 0.143015 0.829576 0.666047 0.030 Uiso 1 1 calc R U . . .
C30 C 0.61891(16) 0.61318(6) 0.58781(8) 0.0228(3) Uani 1 1 d . . . . .
C34 C 0.64526(17) 0.65494(6) 0.52277(8) 0.0256(3) Uani 1 1 d . . . . .
H34 H 0.666120 0.692527 0.548336 0.031 Uiso 1 1 calc R U . . .
C16 C 0.58392(17) 0.81114(7) 0.50508(9) 0.0269(3) Uani 1 1 d . . . . .
H16 H 0.543129 0.773233 0.516819 0.032 Uiso 1 1 calc R U . . .
C11 C 0.54997(18) 0.91092(7) 0.54987(9) 0.0288(3) Uani 1 1 d . . . . .
H11 H 0.632718 0.920869 0.522227 0.035 Uiso 1 1 calc R U . . .
C29 C 0.60167(18) 0.55632(7) 0.56807(9) 0.0293(3) Uani 1 1 d . . . . .
H29 H 0.603630 0.545025 0.514172 0.035 Uiso 1 1 calc R U . . .
C36 C 0.50675(18) 0.66078(7) 0.46157(9) 0.0305(3) Uani 1 1 d . . . . .
H36A H 0.483104 0.624229 0.436266 0.046 Uiso 1 1 calc R U . . .
H36B H 0.526953 0.688299 0.420824 0.046 Uiso 1 1 calc R U . . .
H36C H 0.421517 0.673548 0.488438 0.046 Uiso 1 1 calc R U . . .
C33 C 0.7145(2) 0.56857(7) 0.86660(10) 0.0373(4) Uani 1 1 d . . . . .
H33A H 0.689423 0.528434 0.862576 0.056 Uiso 1 1 calc R U . . .
H33B H 0.717483 0.580682 0.922301 0.056 Uiso 1 1 calc R U . . .
H33C H 0.812690 0.574854 0.847983 0.056 Uiso 1 1 calc R U . . .
C28 C 0.58186(19) 0.51617(6) 0.62491(10) 0.0318(3) Uani 1 1 d . . . . .
H28 H 0.570024 0.477686 0.610188 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1992(2) 0.88190(7) 0.76299(10) 0.0361(4) Uani 1 1 d . . . . .
H14A H 0.221783 0.921942 0.771693 0.054 Uiso 1 1 calc R U . . .
H14B H 0.284802 0.859271 0.785694 0.054 Uiso 1 1 calc R U . . .
H14C H 0.110455 0.871901 0.788970 0.054 Uiso 1 1 calc R U . . .
C23 C 0.6661(2) 0.89679(6) 0.78903(10) 0.0332(4) Uani 1 1 d . . . . .
H23A H 0.581137 0.897263 0.746190 0.040 Uiso 1 1 calc R U . . .
H23B H 0.717889 0.933593 0.788994 0.040 Uiso 1 1 calc R U . . .
C32 C 0.4407(2) 0.59263(7) 0.84204(10) 0.0361(4) Uani 1 1 d . . . . .
H32A H 0.366319 0.616092 0.810456 0.054 Uiso 1 1 calc R U . . .
H32B H 0.443265 0.602492 0.898593 0.054 Uiso 1 1 calc R U . . .
H32C H 0.413529 0.552869 0.834587 0.054 Uiso 1 1 calc R U . . .
C35 C 0.78083(18) 0.63863(8) 0.47995(10) 0.0356(4) Uani 1 1 d . . . . .
H35A H 0.868247 0.632777 0.519389 0.053 Uiso 1 1 calc R U . . .
H35B H 0.802195 0.668882 0.443352 0.053 Uiso 1 1 calc R U . . .
H35C H 0.758743 0.603813 0.449717 0.053 Uiso 1 1 calc R U . . .
C17 C 0.75368(18) 0.80962(8) 0.52704(10) 0.0346(4) Uani 1 1 d . . . . .
H17A H 0.796718 0.846031 0.514479 0.052 Uiso 1 1 calc R U . . .
H17B H 0.796989 0.779868 0.496514 0.052 Uiso 1 1 calc R U . . .
H17C H 0.776229 0.801976 0.584225 0.052 Uiso 1 1 calc R U . . .
C15 C 0.03294(19) 0.90521(7) 0.63832(11) 0.0357(4) Uani 1 1 d . . . . .
H15A H -0.055995 0.893699 0.663030 0.054 Uiso 1 1 calc R U . . .
H15B H 0.015533 0.898920 0.580598 0.054 Uiso 1 1 calc R U . . .
H15C H 0.052726 0.945254 0.648840 0.054 Uiso 1 1 calc R U . . .
C18 C 0.5498(2) 0.82185(9) 0.41528(10) 0.0431(4) Uani 1 1 d . . . . .
H18A H 0.441096 0.820729 0.400301 0.065 Uiso 1 1 calc R U . . .
H18B H 0.597980 0.792749 0.385820 0.065 Uiso 1 1 calc R U . . .
H18C H 0.588344 0.858935 0.402312 0.065 Uiso 1 1 calc R U . . .
C24 C 0.6086(2) 0.88750(8) 0.86837(11) 0.0421(4) Uani 1 1 d . . . . .
H24A H 0.550059 0.852601 0.866599 0.063 Uiso 1 1 calc R U . . .
H24B H 0.544815 0.919238 0.880098 0.063 Uiso 1 1 calc R U . . .
H24C H 0.693448 0.884606 0.910126 0.063 Uiso 1 1 calc R U . . .
C5 C 0.1900(2) 0.57212(7) 0.64231(15) 0.0520(6) Uani 1 1 d . . . . .
H5AA H 0.148377 0.575559 0.694003 0.062 Uiso 0.4 1 calc R U P A 1
H5AB H 0.300661 0.569354 0.651879 0.062 Uiso 0.4 1 calc R U P A 1
H5BC H 0.199666 0.585308 0.698326 0.062 Uiso 0.6 1 calc R U P B 2
H5BD H 0.289059 0.558036 0.630593 0.062 Uiso 0.6 1 calc R U P B 2
C6 C 0.1209(13) 0.5215(4) 0.5929(6) 0.074(3) Uani 0.4 1 d . . P C 1
H6A H 0.011407 0.524762 0.586531 0.111 Uiso 0.4 1 calc R U P C 1
H6B H 0.150423 0.486322 0.620700 0.111 Uiso 0.4 1 calc R U P C 1
H6C H 0.157372 0.521476 0.540256 0.111 Uiso 0.4 1 calc R U P C 1
C6A C 0.0766(8) 0.5257(3) 0.6310(4) 0.0668(18) Uani 0.6 1 d . . P C 2
H6AA H -0.023376 0.540956 0.636193 0.100 Uiso 0.6 1 calc R U P C 2
H6AB H 0.101027 0.496677 0.671691 0.100 Uiso 0.6 1 calc R U P C 2
H6AC H 0.077800 0.509194 0.577891 0.100 Uiso 0.6 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Cl1 2.2177(4) . ?
Ga1 O3 1.9686(10) . ?
Ga1 O1 1.9733(10) . ?
Ga1 N1 1.9889(11) . ?
Ga1 N2 1.9859(11) . ?
O3 C22 1.2605(18) . ?
O1 C4 1.2602(17) . ?
O4 C22 1.3350(17) . ?
O4 C23 1.455(2) . ?
O2 C4 1.3390(17) . ?
O2 C5 1.441(2) . ?
N1 C2 1.3443(18) . ?
N1 C7 1.4530(16) . ?
N2 C20 1.3492(18) . ?
N2 C25 1.4534(17) . ?
C2 C3 1.3873(19) . ?
C2 C1 1.5046(19) . ?
C7 C8 1.4089(19) . ?
C7 C12 1.4032(19) . ?
C4 C3 1.389(2) . ?
C3 H3 0.9500 . ?
C8 C9 1.397(2) . ?
C8 C13 1.520(2) . ?
C20 C19 1.512(2) . ?
C20 C21 1.385(2) . ?
C25 C26 1.409(2) . ?
C25 C30 1.4060(19) . ?
C12 C16 1.519(2) . ?
C12 C11 1.397(2) . ?
C26 C27 1.394(2) . ?
C26 C31 1.5231(19) . ?
C22 C21 1.394(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.382(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C33 1.536(2) . ?
C31 C32 1.525(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(2) . ?
C13 H13 1.0000 . ?
C13 C14 1.528(2) . ?
C13 C15 1.536(2) . ?
C30 C34 1.517(2) . ?
C30 C29 1.395(2) . ?
C34 H34 1.0000 . ?
C34 C36 1.530(2) . ?
C34 C35 1.533(2) . ?
C16 H16 1.0000 . ?
C16 C17 1.528(2) . ?
C16 C18 1.533(2) . ?
C11 H11 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.378(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C28 H28 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.504(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C5 H5AA 0.9900 . ?
C5 H5AB 0.9900 . ?
C5 H5BC 0.9900 . ?
C5 H5BD 0.9900 . ?
C5 C6 1.552(10) . ?
C5 C6A 1.498(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ga1 Cl1 89.99(3) . . ?
O3 Ga1 O1 178.95(4) . . ?
O3 Ga1 N1 88.63(4) . . ?
O3 Ga1 N2 90.98(4) . . ?
O1 Ga1 Cl1 90.95(3) . . ?
O1 Ga1 N1 91.40(4) . . ?
O1 Ga1 N2 88.19(4) . . ?
N1 Ga1 Cl1 114.77(3) . . ?
N2 Ga1 Cl1 115.89(3) . . ?
N2 Ga1 N1 129.34(5) . . ?
C22 O3 Ga1 128.04(9) . . ?
C4 O1 Ga1 127.23(9) . . ?
C22 O4 C23 117.01(12) . . ?
C4 O2 C5 117.28(12) . . ?
C2 N1 Ga1 124.43(9) . . ?
C2 N1 C7 116.61(11) . . ?
C7 N1 Ga1 118.83(8) . . ?
C20 N2 Ga1 124.42(9) . . ?
C20 N2 C25 116.01(11) . . ?
C25 N2 Ga1 119.45(9) . . ?
N1 C2 C3 125.49(13) . . ?
N1 C2 C1 119.38(12) . . ?
C3 C2 C1 115.12(12) . . ?
C8 C7 N1 119.57(12) . . ?
C12 C7 N1 119.49(12) . . ?
C12 C7 C8 120.93(12) . . ?
O1 C4 O2 118.40(13) . . ?
O1 C4 C3 126.52(13) . . ?
O2 C4 C3 115.07(12) . . ?
C2 C3 C4 124.60(13) . . ?
C2 C3 H3 117.7 . . ?
C4 C3 H3 117.7 . . ?
C7 C8 C13 123.29(12) . . ?
C9 C8 C7 118.06(13) . . ?
C9 C8 C13 118.64(13) . . ?
N2 C20 C19 118.74(12) . . ?
N2 C20 C21 125.87(13) . . ?
C21 C20 C19 115.38(13) . . ?
C26 C25 N2 119.65(12) . . ?
C30 C25 N2 119.58(12) . . ?
C30 C25 C26 120.77(13) . . ?
C7 C12 C16 122.14(12) . . ?
C11 C12 C7 118.49(13) . . ?
C11 C12 C16 119.28(13) . . ?
C25 C26 C31 123.42(12) . . ?
C27 C26 C25 118.32(13) . . ?
C27 C26 C31 118.25(13) . . ?
O3 C22 O4 118.66(13) . . ?
O3 C22 C21 125.84(13) . . ?
O4 C22 C21 115.49(13) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C21 C22 124.19(14) . . ?
C20 C21 H21 117.9 . . ?
C22 C21 H21 117.9 . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.53(14) . . ?
C10 C9 H9 119.2 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.43(14) . . ?
C28 C27 H27 119.3 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C26 C31 H31 108.1 . . ?
C26 C31 C33 111.09(13) . . ?
C26 C31 C32 111.21(13) . . ?
C33 C31 H31 108.1 . . ?
C32 C31 H31 108.1 . . ?
C32 C31 C33 110.20(13) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.60(14) . . ?
C11 C10 H10 120.2 . . ?
C8 C13 H13 108.2 . . ?
C8 C13 C14 111.45(13) . . ?
C8 C13 C15 111.35(12) . . ?
C14 C13 H13 108.2 . . ?
C14 C13 C15 109.38(13) . . ?
C15 C13 H13 108.2 . . ?
C25 C30 C34 122.79(13) . . ?
C29 C30 C25 118.36(14) . . ?
C29 C30 C34 118.84(13) . . ?
C30 C34 H34 108.0 . . ?
C30 C34 C36 111.49(13) . . ?
C30 C34 C35 111.84(13) . . ?
C36 C34 H34 108.0 . . ?
C36 C34 C35 109.44(12) . . ?
C35 C34 H34 108.0 . . ?
C12 C16 H16 107.9 . . ?
C12 C16 C17 113.17(13) . . ?
C12 C16 C18 110.59(13) . . ?
C17 C16 H16 107.9 . . ?
C17 C16 C18 109.09(13) . . ?
C18 C16 H16 107.9 . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.33(14) . . ?
C10 C11 H11 119.3 . . ?
C30 C29 H29 119.2 . . ?
C28 C29 C30 121.56(14) . . ?
C28 C29 H29 119.2 . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.55(14) . . ?
C29 C28 H28 120.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C23 H23A 109.8 . . ?
O4 C23 H23B 109.8 . . ?
O4 C23 C24 109.52(13) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
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 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C5 H5AA 111.7 . . ?
O2 C5 H5AB 111.7 . . ?
O2 C5 H5BC 109.8 . . ?
O2 C5 H5BD 109.8 . . ?
O2 C5 C6 100.5(4) . . ?
O2 C5 C6A 109.3(3) . . ?
H5AA C5 H5AB 109.4 . . ?
H5BC C5 H5BD 108.3 . . ?
C6 C5 H5AA 111.7 . . ?
C6 C5 H5AB 111.7 . . ?
C6A C5 H5BC 109.8 . . ?
C6A C5 H5BD 109.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6A H6AA 109.5 . . ?
C5 C6A H6AB 109.5 . . ?
C5 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 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
Ga1 O3 C22 O4 -172.20(9) . . . . ?
Ga1 O3 C22 C21 9.4(2) . . . . ?
Ga1 O1 C4 O2 -175.89(9) . . . . ?
Ga1 O1 C4 C3 4.9(2) . . . . ?
Ga1 N1 C2 C3 -0.50(19) . . . . ?
Ga1 N1 C2 C1 -179.57(10) . . . . ?
Ga1 N1 C7 C8 -93.46(13) . . . . ?
Ga1 N1 C7 C12 86.07(13) . . . . ?
Ga1 N2 C20 C19 179.86(9) . . . . ?
Ga1 N2 C20 C21 -0.9(2) . . . . ?
Ga1 N2 C25 C26 -89.22(14) . . . . ?
Ga1 N2 C25 C30 91.84(14) . . . . ?
O3 C22 C21 C20 -2.5(2) . . . . ?
O1 C4 C3 C2 0.8(2) . . . . ?
O4 C22 C21 C20 179.06(13) . . . . ?
O2 C4 C3 C2 -178.42(13) . . . . ?
N1 C2 C3 C4 -3.1(2) . . . . ?
N1 C7 C8 C9 177.10(12) . . . . ?
N1 C7 C8 C13 -4.3(2) . . . . ?
N1 C7 C12 C16 7.0(2) . . . . ?
N1 C7 C12 C11 -176.63(12) . . . . ?
N2 C20 C21 C22 -1.9(2) . . . . ?
N2 C25 C26 C27 179.51(13) . . . . ?
N2 C25 C26 C31 -1.4(2) . . . . ?
N2 C25 C30 C34 1.8(2) . . . . ?
N2 C25 C30 C29 -179.31(13) . . . . ?
C2 N1 C7 C8 82.48(15) . . . . ?
C2 N1 C7 C12 -97.98(15) . . . . ?
C7 N1 C2 C3 -176.19(13) . . . . ?
C7 N1 C2 C1 4.74(18) . . . . ?
C7 C8 C9 C10 0.3(2) . . . . ?
C7 C8 C13 C14 113.79(15) . . . . ?
C7 C8 C13 C15 -123.77(15) . . . . ?
C7 C12 C16 C17 -126.83(15) . . . . ?
C7 C12 C16 C18 110.43(16) . . . . ?
C7 C12 C11 C10 -1.3(2) . . . . ?
C4 O2 C5 C6 -160.9(5) . . . . ?
C4 O2 C5 C6A 168.9(3) . . . . ?
C8 C7 C12 C16 -173.49(13) . . . . ?
C8 C7 C12 C11 2.9(2) . . . . ?
C8 C9 C10 C11 1.3(2) . . . . ?
C20 N2 C25 C26 86.97(16) . . . . ?
C20 N2 C25 C30 -91.97(15) . . . . ?
C25 N2 C20 C19 3.88(18) . . . . ?
C25 N2 C20 C21 -176.89(13) . . . . ?
C25 C26 C27 C28 0.5(2) . . . . ?
C25 C26 C31 C33 -124.10(15) . . . . ?
C25 C26 C31 C32 112.77(16) . . . . ?
C25 C30 C34 C36 -113.44(15) . . . . ?
C25 C30 C34 C35 123.66(15) . . . . ?
C25 C30 C29 C28 -0.9(2) . . . . ?
C12 C7 C8 C9 -2.4(2) . . . . ?
C12 C7 C8 C13 176.17(13) . . . . ?
C26 C25 C30 C34 -177.14(13) . . . . ?
C26 C25 C30 C29 1.8(2) . . . . ?
C26 C27 C28 C29 0.4(2) . . . . ?
C22 O4 C23 C24 82.10(16) . . . . ?
C19 C20 C21 C22 177.30(13) . . . . ?
C9 C8 C13 C14 -67.63(18) . . . . ?
C9 C8 C13 C15 54.81(18) . . . . ?
C9 C10 C11 C12 -0.8(2) . . . . ?
C27 C26 C31 C33 55.00(19) . . . . ?
C27 C26 C31 C32 -68.14(18) . . . . ?
C1 C2 C3 C4 175.98(13) . . . . ?
C31 C26 C27 C28 -178.67(15) . . . . ?
C13 C8 C9 C10 -178.36(14) . . . . ?
C30 C25 C26 C27 -1.6(2) . . . . ?
C30 C25 C26 C31 177.53(14) . . . . ?
C30 C29 C28 C27 -0.2(3) . . . . ?
C34 C30 C29 C28 178.07(14) . . . . ?
C16 C12 C11 C10 175.23(14) . . . . ?
C11 C12 C16 C17 56.81(19) . . . . ?
C11 C12 C16 C18 -65.93(18) . . . . ?
C29 C30 C34 C36 67.66(18) . . . . ?
C29 C30 C34 C35 -55.24(18) . . . . ?
C23 O4 C22 O3 9.19(19) . . . . ?
C23 O4 C22 C21 -172.24(13) . . . . ?
C5 O2 C4 O1 2.4(2) . . . . ?
C5 O2 C4 C3 -178.30(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 41.9 0.2 ?
2 -0.022 0.459 0.207 20.4 0.3 ?
3 0.022 0.541 0.793 20.4 0.3 ?
4 0.500 0.500 0.000 41.9 0.2 ?
5 0.478 0.041 0.707 20.4 0.3 ?
6 0.522 -0.041 0.293 20.4 0.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 
'Crystal mounted on a nylon loop after being submerged in frombin oil.'
_olex2_submission_original_sample_id GaClAMEDip2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# 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_xstr1336
_database_code_depnum_ccdc_archive 'CCDC 2101971'
loop_
_audit_author_name
_audit_author_address
'Caroline Knapp'
;UCL
United Kingdom
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_audit_creation_date             2021-08-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
caroline.knapp@ucl.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        
'Aluminium hydrido bis-2,6-diisopropylphenylamidoenoate'
_chemical_formula_moiety         'C36 H53 Al N2 O4'
_chemical_formula_sum            'C36 H53 Al N2 O4'
_chemical_formula_weight         604.78
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C256 H376 Al8 N24 O32 '
_chemical_oxdiff_usercomment     'CEK KLM'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   21.07670(10)
_cell_length_b                   21.07670(10)
_cell_length_c                   16.37980(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7276.35(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    46371
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.5940
_cell_measurement_theta_min      5.3590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)

Empirical absorption correction using spherical harmonics,

 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2624
_exptl_crystal_preparation       
'Acid-base reaction between an amine-stabilised alane and the aminoenoate'
_exptl_crystal_recrystallization_method 
'Grown from a saturated solution in hexane'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            65063
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.804
_diffrn_reflns_theta_min         3.417
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

 # Type Start End Width tₑₓₚ ω θ κ φ Frames
#--------------------------------------------------------------------------
 1 ω -4.00 21.00 1.00 1.00 -- 34.00 92.00 -61.34 25
 2 ω 10.00 36.00 1.00 1.00 -- 42.00 75.00 88.51 26
 3 ω 7.00 32.00 1.00 1.00 -- 42.00 84.00 -41.92 25
 4 ω 10.00 35.00 1.00 1.00 -- 42.00 75.00-107.88 25
 5 ω 7.00 33.00 1.00 1.00 -- 42.00 84.00 79.38 26
 6 ω -86.00 -6.00 1.00 1.00 -- -42.87 125.00 60.00 80
 7 ω -113.00 -18.00 1.00 1.00 -- -42.87 -38.00 0.00 95
 8 ω -70.00 28.00 1.00 1.00 -- -42.87 57.00 -30.00 98
 9 ω -112.00 -22.00 1.00 1.00 -- -42.87 -38.00 -90.00 90
 10 ω -98.00 -18.00 1.00 1.00 -- -42.87 -38.00 150.00 80
 11 ω 13.00 38.00 1.00 1.00 -- 46.00 79.00 169.87 25
 12 ω 14.00 42.00 1.00 1.00 -- 46.00 79.00 5.81 28
 13 ω 27.00 54.00 1.00 1.00 -- 58.00 72.00-106.26 27
 14 ω 30.00 57.00 1.00 1.00 -- 62.00 74.00 -80.13 27
 15 ω 107.00 135.00 1.00 1.00 -- 66.00 73.00 17.64 28
 16 ω 34.00 60.00 1.00 1.00 -- 66.00 73.00 159.99 26
 17 ω 34.00 61.00 1.00 1.00 -- 66.00 73.00-160.90 27
 18 ω 34.00 61.00 1.00 1.00 -- 66.00 73.00 17.64 27
 19 ω 35.00 61.00 1.00 1.00 -- 66.00 72.00 100.71 26
 20 ω 39.00 64.00 1.00 1.00 -- 70.00 74.00 -51.03 25
 21 ω 39.00 64.00 1.00 1.00 -- 70.00 74.00 -22.14 25
 22 ω 113.00 143.00 1.00 1.00 -- 70.00 74.00 -51.03 30
 23 ω 39.00 66.00 1.00 1.00 -- 70.00 74.00 36.79 27
 24 ω 39.00 81.00 1.00 1.00 -- 70.00 73.00 109.75 42
 25 ω 46.00 72.00 1.00 1.49 -- 74.00 67.00 155.16 26
 26 ω 43.00 68.00 1.00 1.49 -- 74.00 74.00 -69.98 25
 27 ω 42.00 70.00 1.00 1.49 -- 74.00 74.00 56.73 28
 28 ω 50.00 76.00 1.00 1.49 -- 82.00 73.00 -17.21 26
 29 ω 50.00 76.00 1.00 1.49 -- 82.00 74.00-150.49 26
 30 ω 105.00 155.00 1.00 1.49 -- 82.00 73.00 179.25 50
 31 ω 50.00 76.00 1.00 1.49 -- 82.00 73.00 179.25 26
 32 ω 58.00 96.00 1.00 1.49 -- 86.00 63.00 5.27 38
 33 ω 57.00 83.00 1.00 1.49 -- 86.00 65.00 -93.29 26
 34 ω 55.00 82.00 1.00 1.49 -- 86.00 72.00-136.82 27
 35 ω 57.00 82.00 1.00 1.49 -- 86.00 67.00-109.41 25
 36 ω 16.00 108.00 1.00 1.49 -- 94.00-102.00 120.28 92
 37 ω 131.00 169.00 1.00 1.49 -- 104.49 125.00 -90.00 38
 38 ω 143.00 172.00 1.00 1.49 -- 104.49 61.00 -30.00 29
 39 ω 75.00 154.00 1.00 1.49 -- 104.49 61.00 30.00 79
 40 ω 75.00 140.00 1.00 1.49 -- 104.49 61.00 -30.00 65
 41 ω 81.00 175.00 1.00 1.49 -- 104.49 61.00 -90.00 94
 42 ω 120.00 170.00 1.00 1.49 -- 104.49 125.00 -30.00 50
 43 ω 23.00 103.00 1.00 1.49 -- 104.49 -94.00 0.00 80
 44 ω 76.00 133.00 1.00 1.49 -- 104.49 61.00-120.00 57
 45 ω 24.00 88.00 1.00 1.49 -- 104.49 -94.00 -90.00 64
 46 ω 61.00 113.00 1.00 1.49 -- 104.49-125.00-120.00 52
 47 ω 120.00 176.00 1.00 1.49 -- 104.49 61.00 -60.00 56
 48 ω 75.00 101.00 1.00 1.49 -- 104.49 61.00 -60.00 26
 49 ω 116.00 155.00 1.00 1.49 -- 104.49 61.00-180.00 39
 50 ω 75.00 102.00 1.00 1.49 -- 104.49 61.00-180.00 27
 51 ω 121.00 148.00 1.00 1.49 -- 104.49 61.00 120.00 27
 52 ω 75.00 101.00 1.00 1.49 -- 104.49 61.00 90.00 26
 53 ω 111.00 163.00 1.00 1.49 -- 104.49 61.00 90.00 52
 54 ω 75.00 173.00 1.00 1.49 -- 104.49 61.00 150.00 98
 55 ω 75.00 102.00 1.00 1.49 -- 104.49 61.00 120.00 27
 56 ω 27.00 97.00 1.00 1.49 -- 104.49 -94.00 60.00 70
 57 ω 75.00 177.00 1.00 1.49 -- 104.49 61.00 60.00 102
 58 ω 111.00 176.00 1.00 1.49 -- 104.49 61.00 0.00 65
 59 ω 79.00 106.00 1.00 1.49 -- 104.49 61.00 0.00 27
 60 ω 125.00 176.00 1.00 1.49 -- 104.49 61.00-150.00 51
 61 ω 42.00 113.00 1.00 1.49 -- 104.49-125.00 0.00 71
 62 ω 77.00 104.00 1.00 1.49 -- 104.49 61.00-150.00 27
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0183385000
_diffrn_orient_matrix_UB_12      -0.0268345000
_diffrn_orient_matrix_UB_13      -0.0842392000
_diffrn_orient_matrix_UB_21      0.0000752000
_diffrn_orient_matrix_UB_22      0.0676473000
_diffrn_orient_matrix_UB_23      -0.0356619000
_diffrn_orient_matrix_UB_31      0.0707446000
_diffrn_orient_matrix_UB_32      0.0069121000
_diffrn_orient_matrix_UB_33      0.0218626000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          NA
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                6974
_reflns_number_total             7178
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 3255 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7178
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.053
_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)+(0.0578P)²+2.3418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0961
_refine_special_details          NA
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C17 \\sim C16 \\sim C18: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
3. Others
 Fixed Sof: H23A(0.6) H23B(0.6) H23C(0.4) H23D(0.4) C24(0.6) H24A(0.6)
 H24B(0.6) H24C(0.6) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) C36A(0.5) H36D(0.5)
 H36E(0.5) H36F(0.5) C24A(0.4) H24D(0.4) H24E(0.4) H24F(0.4)
4.a Ternary CH refined with riding coordinates:
 C32(H32), C13(H13), C35(H35), C16(H16)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C23(H23A,H23B), C23(H23C,H23D)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C21(H21), C10(H10), C29(H29), C27(H27), C28(H28), C11(H11)
4.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C15(H15A,H15B,H15C), C34(H34A,H34B,H34C), C1(H1A,H1B,
 H1C), C6(H6A,H6B,H6C), C14(H14A,H14B,H14C), C33(H33A,H33B,H33C), C37(H37A,H37B,
 H37C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C36(H36A,H36B,H36C), C18(H18A,
 H18B,H18C), C36A(H36D,H36E,H36F), C24A(H24D,H24E,H24F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.75254(3) 0.29636(3) 0.48877(3) 0.03375(15) Uani 1 1 d . . . . .
O1 O 0.81009(8) 0.23819(8) 0.44321(9) 0.0403(4) Uani 1 1 d . . . . .
O2 O 0.89147(8) 0.19456(8) 0.37584(11) 0.0431(4) Uani 1 1 d . . . . .
O3 O 0.70114(8) 0.35546(8) 0.54370(10) 0.0443(4) Uani 1 1 d . . . . .
N2 N 0.74806(9) 0.24004(8) 0.58573(11) 0.0339(4) Uani 1 1 d . . . . .
O4 O 0.63148(9) 0.39926(8) 0.63018(12) 0.0506(4) Uani 1 1 d . . . . .
N1 N 0.81501(9) 0.36534(8) 0.46981(10) 0.0354(4) Uani 1 1 d . . . . .
C20 C 0.71155(12) 0.24930(10) 0.65147(13) 0.0382(5) Uani 1 1 d . . . . .
C4 C 0.86316(11) 0.24505(11) 0.40900(13) 0.0364(4) Uani 1 1 d . . . . .
C25 C 0.77945(11) 0.17884(10) 0.58345(12) 0.0351(4) Uani 1 1 d . . . . .
C22 C 0.67080(12) 0.35205(11) 0.60958(14) 0.0386(5) Uani 1 1 d . . . . .
C31 C 0.74560(12) 0.12605(10) 0.55474(13) 0.0374(5) Uani 1 1 d . . . . .
C8 C 0.76572(12) 0.46787(10) 0.43494(14) 0.0392(5) Uani 1 1 d . . . . .
C7 C 0.79808(12) 0.42968(10) 0.49135(13) 0.0389(5) Uani 1 1 d . . . . .
C3 C 0.89510(11) 0.30223(11) 0.40134(15) 0.0411(5) Uani 1 1 d . . . . .
H3 H 0.934630 0.302478 0.376120 0.049 Uiso 1 1 calc R U . . .
C9 C 0.74923(14) 0.52941(12) 0.45780(18) 0.0504(6) Uani 1 1 d . . . . .
H9 H 0.727901 0.555310 0.420926 0.060 Uiso 1 1 calc R U . . .
C2 C 0.87031(11) 0.35938(11) 0.42995(14) 0.0387(5) Uani 1 1 d . . . . .
C21 C 0.67401(13) 0.30221(11) 0.66438(14) 0.0435(5) Uani 1 1 d . . . . .
H21 H 0.649926 0.304359 0.711871 0.052 Uiso 1 1 calc R U . . .
C26 C 0.84162(12) 0.17357(13) 0.61187(15) 0.0450(5) Uani 1 1 d . . . . .
C19 C 0.70839(17) 0.20004(13) 0.71857(16) 0.0573(7) Uani 1 1 d . . . . .
H19A H 0.695722 0.160019 0.695841 0.086 Uiso 1 1 calc R U . . .
H19B H 0.678056 0.213078 0.758944 0.086 Uiso 1 1 calc R U . . .
H19C H 0.749396 0.195791 0.743501 0.086 Uiso 1 1 calc R U . . .
C10 C 0.76412(16) 0.55255(14) 0.5345(2) 0.0623(8) Uani 1 1 d . . . . .
H10 H 0.752757 0.593672 0.549036 0.075 Uiso 1 1 calc R U . . .
C32 C 0.67883(12) 0.13109(11) 0.52118(15) 0.0420(5) Uani 1 1 d . . . . .
H32 H 0.663071 0.173806 0.533344 0.050 Uiso 1 1 calc R U . . .
C13 C 0.74797(13) 0.44439(11) 0.35044(14) 0.0442(5) Uani 1 1 d . . . . .
H13 H 0.767873 0.402806 0.342615 0.053 Uiso 1 1 calc R U . . .
C29 C 0.77561(14) 0.06702(11) 0.55636(16) 0.0488(6) Uani 1 1 d . . . . .
H29 H 0.753842 0.031284 0.538351 0.059 Uiso 1 1 calc R U . . .
C5 C 0.85732(14) 0.13470(12) 0.37878(17) 0.0491(6) Uani 1 1 d . . . . .
H5A H 0.818289 0.137712 0.347648 0.059 Uiso 1 1 calc R U . . .
H5B H 0.846747 0.124062 0.434772 0.059 Uiso 1 1 calc R U . . .
C12 C 0.81379(17) 0.45270(14) 0.56942(16) 0.0576(7) Uani 1 1 d . . . . .
C15 C 0.77183(17) 0.48830(15) 0.28277(18) 0.0593(7) Uani 1 1 d . . . . .
H15A H 0.763567 0.469299 0.230574 0.089 Uiso 1 1 calc R U . . .
H15B H 0.816642 0.494853 0.289009 0.089 Uiso 1 1 calc R U . . .
H15C H 0.750257 0.528329 0.286227 0.089 Uiso 1 1 calc R U . . .
C27 C 0.86998(15) 0.11380(16) 0.61151(17) 0.0569(7) Uani 1 1 d . . . . .
H27 H 0.911522 0.109419 0.629788 0.068 Uiso 1 1 calc R U . . .
C28 C 0.83728(16) 0.06086(14) 0.58438(18) 0.0588(7) Uani 1 1 d . . . . .
H28 H 0.856704 0.021248 0.584976 0.071 Uiso 1 1 calc R U . . .
C34 C 0.67875(16) 0.12289(15) 0.42839(17) 0.0590(7) Uani 1 1 d . . . . .
H34A H 0.699633 0.083890 0.414416 0.089 Uiso 1 1 calc R U . . .
H34B H 0.700780 0.157784 0.403590 0.089 Uiso 1 1 calc R U . . .
H34C H 0.635800 0.121831 0.408944 0.089 Uiso 1 1 calc R U . . .
C1 C 0.90996(12) 0.41740(13) 0.4116(2) 0.0524(6) Uani 1 1 d . . . . .
H1A H 0.886858 0.445135 0.375874 0.079 Uiso 1 1 calc R U . . .
H1B H 0.948805 0.404688 0.385753 0.079 Uiso 1 1 calc R U . . .
H1C H 0.919410 0.439247 0.461595 0.079 Uiso 1 1 calc R U . . .
C11 C 0.79566(19) 0.51467(15) 0.5890(2) 0.0693(9) Uani 1 1 d . . . . .
H11 H 0.805282 0.530606 0.640479 0.083 Uiso 1 1 calc R U . . .
C23 C 0.62691(18) 0.45331(16) 0.5771(2) 0.0704(9) Uani 1 1 d . . . . .
H23A H 0.668328 0.472944 0.571769 0.084 Uiso 0.6 1 calc R U P A 1
H23B H 0.613386 0.439592 0.523342 0.084 Uiso 0.6 1 calc R U P A 1
H23C H 0.593761 0.447600 0.536708 0.084 Uiso 0.4 1 calc R U P B 2
H23D H 0.666825 0.461376 0.549526 0.084 Uiso 0.4 1 calc R U P B 2
C35 C 0.87775(14) 0.23043(17) 0.6440(2) 0.0628(8) Uani 1 1 d . . . . .
H35 H 0.852959 0.269733 0.641939 0.075 Uiso 1 1 calc R U . C 2
C6 C 0.89942(16) 0.08526(14) 0.3432(2) 0.0634(8) Uani 1 1 d . . . . .
H6A H 0.915316 0.099616 0.291466 0.095 Uiso 1 1 calc R U . . .
H6B H 0.875803 0.046763 0.335622 0.095 Uiso 1 1 calc R U . . .
H6C H 0.934314 0.077506 0.379517 0.095 Uiso 1 1 calc R U . . .
C14 C 0.67661(16) 0.43575(17) 0.3429(2) 0.0657(8) Uani 1 1 d . . . . .
H14A H 0.655884 0.475796 0.351110 0.099 Uiso 1 1 calc R U . . .
H14B H 0.662266 0.406031 0.383262 0.099 Uiso 1 1 calc R U . . .
H14C H 0.666605 0.419955 0.289413 0.099 Uiso 1 1 calc R U . . .
C33 C 0.6333(2) 0.0837(2) 0.5597(3) 0.0875(12) Uani 1 1 d . . . . .
H33A H 0.591032 0.091773 0.540649 0.131 Uiso 1 1 calc R U . . .
H33B H 0.634630 0.087915 0.618032 0.131 Uiso 1 1 calc R U . . .
H33C H 0.645652 0.041385 0.544724 0.131 Uiso 1 1 calc R U . . .
C16 C 0.8495(3) 0.4130(2) 0.6313(2) 0.0950(14) Uani 1 1 d . U . . .
H16 H 0.851935 0.369481 0.610567 0.114 Uiso 1 1 calc R U . . .
C37 C 0.94274(15) 0.2375(2) 0.6078(2) 0.0756(10) Uani 1 1 d . . . . .
H37A H 0.969363 0.203538 0.626443 0.113 Uiso 1 1 calc R U . . .
H37B H 0.960609 0.277383 0.624406 0.113 Uiso 1 1 calc R U . . .
H37C H 0.939829 0.236210 0.549318 0.113 Uiso 1 1 calc R U . . .
C17 C 0.8151(3) 0.4115(3) 0.7135(3) 0.119(2) Uani 1 1 d . U . . .
H17A H 0.836263 0.382420 0.749456 0.178 Uiso 1 1 calc R U . . .
H17B H 0.772071 0.398067 0.705502 0.178 Uiso 1 1 calc R U . . .
H17C H 0.815494 0.453203 0.737199 0.178 Uiso 1 1 calc R U . . .
C24 C 0.5839(7) 0.4976(6) 0.6075(8) 0.109(5) Uani 0.6 1 d . . P D 1
H24A H 0.543204 0.477788 0.614465 0.164 Uiso 0.6 1 calc R U P D 1
H24B H 0.580132 0.532228 0.569799 0.164 Uiso 0.6 1 calc R U P D 1
H24C H 0.598641 0.513157 0.659189 0.164 Uiso 0.6 1 calc R U P D 1
C36 C 0.8675(4) 0.2480(4) 0.7266(4) 0.0681(17) Uani 0.5 1 d . . P E 1
H36A H 0.823607 0.258524 0.734386 0.102 Uiso 0.5 1 calc R U P E 1
H36B H 0.893348 0.284040 0.739754 0.102 Uiso 0.5 1 calc R U P E 1
H36C H 0.878608 0.213144 0.761621 0.102 Uiso 0.5 1 calc R U P E 1
C18 C 0.9173(3) 0.4372(4) 0.6443(4) 0.152(3) Uani 1 1 d . U . . .
H18A H 0.915956 0.479875 0.664882 0.229 Uiso 1 1 calc R U . . .
H18B H 0.939710 0.436586 0.593307 0.229 Uiso 1 1 calc R U . . .
H18C H 0.938671 0.410447 0.682900 0.229 Uiso 1 1 calc R U . . .
C36A C 0.8994(5) 0.2100(5) 0.7407(4) 0.078(2) Uani 0.5 1 d . . P E 2
H36D H 0.862778 0.195629 0.770222 0.117 Uiso 0.5 1 calc R U P E 2
H36E H 0.917282 0.246205 0.767729 0.117 Uiso 0.5 1 calc R U P E 2
H36F H 0.930323 0.176587 0.738509 0.117 Uiso 0.5 1 calc R U P E 2
C24A C 0.6099(9) 0.5089(7) 0.6387(10) 0.087(5) Uani 0.4 1 d . . P D 2
H24D H 0.567943 0.502426 0.659949 0.130 Uiso 0.4 1 calc R U P D 2
H24E H 0.611632 0.548824 0.610601 0.130 Uiso 0.4 1 calc R U P D 2
H24F H 0.639848 0.509072 0.682888 0.130 Uiso 0.4 1 calc R U P D 2
H H 0.7021(13) 0.2881(12) 0.4207(18) 0.040(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.8792(18) . ?
Al1 O3 1.8803(18) . ?
Al1 N2 1.9849(19) . ?
Al1 N1 1.9858(19) . ?
Al1 H 1.55(3) . ?
O1 C4 1.259(3) . ?
O2 C4 1.335(3) . ?
O2 C5 1.453(3) . ?
O3 C22 1.256(3) . ?
N2 C20 1.338(3) . ?
N2 C25 1.450(3) . ?
O4 C22 1.338(3) . ?
O4 C23 1.436(3) . ?
N1 C7 1.446(3) . ?
N1 C2 1.342(3) . ?
C20 C21 1.384(3) . ?
C20 C19 1.513(3) . ?
C4 C3 1.386(3) . ?
C25 C31 1.403(3) . ?
C25 C26 1.395(4) . ?
C22 C21 1.383(3) . ?
C31 C32 1.515(4) . ?
C31 C29 1.396(3) . ?
C8 C7 1.402(3) . ?
C8 C9 1.394(3) . ?
C8 C13 1.517(3) . ?
C7 C12 1.407(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.394(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(4) . ?
C2 C1 1.511(3) . ?
C21 H21 0.9300 . ?
C26 C27 1.394(4) . ?
C26 C35 1.514(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C11 1.370(5) . ?
C32 H32 0.9800 . ?
C32 C34 1.530(4) . ?
C32 C33 1.522(4) . ?
C13 H13 0.9800 . ?
C13 C15 1.529(3) . ?
C13 C14 1.520(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.385(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.488(4) . ?
C12 C11 1.398(5) . ?
C12 C16 1.514(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.385(5) . ?
C28 H28 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C11 H11 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C23 H23D 0.9700 . ?
C23 C24 1.393(13) . ?
C23 C24A 1.587(16) . ?
C35 H35 0.9800 . ?
C35 C37 1.500(4) . ?
C35 C36 1.419(7) . ?
C35 C36A 1.703(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C16 H16 0.9800 . ?
C16 C17 1.529(7) . ?
C16 C18 1.532(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C36A H36D 0.9600 . ?
C36A H36E 0.9600 . ?
C36A H36F 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O3 173.85(8) . . ?
O1 Al1 N2 87.61(8) . . ?
O1 Al1 N1 89.29(8) . . ?
O1 Al1 H 94.8(10) . . ?
O3 Al1 N2 89.19(7) . . ?
O3 Al1 N1 88.38(8) . . ?
O3 Al1 H 91.3(10) . . ?
N2 Al1 N1 126.48(8) . . ?
N2 Al1 H 118.4(10) . . ?
N1 Al1 H 115.1(10) . . ?
C4 O1 Al1 132.46(15) . . ?
C4 O2 C5 117.19(18) . . ?
C22 O3 Al1 131.78(16) . . ?
C20 N2 Al1 125.75(15) . . ?
C20 N2 C25 114.38(17) . . ?
C25 N2 Al1 119.32(13) . . ?
C22 O4 C23 118.6(2) . . ?
C7 N1 Al1 119.01(15) . . ?
C2 N1 Al1 125.69(16) . . ?
C2 N1 C7 114.89(18) . . ?
N2 C20 C21 124.7(2) . . ?
N2 C20 C19 120.7(2) . . ?
C21 C20 C19 114.6(2) . . ?
O1 C4 O2 119.1(2) . . ?
O1 C4 C3 124.9(2) . . ?
O2 C4 C3 116.0(2) . . ?
C31 C25 N2 118.8(2) . . ?
C26 C25 N2 119.4(2) . . ?
C26 C25 C31 121.8(2) . . ?
O3 C22 O4 119.3(2) . . ?
O3 C22 C21 125.2(2) . . ?
O4 C22 C21 115.6(2) . . ?
C25 C31 C32 122.6(2) . . ?
C29 C31 C25 118.0(2) . . ?
C29 C31 C32 119.4(2) . . ?
C7 C8 C13 122.3(2) . . ?
C9 C8 C7 118.6(2) . . ?
C9 C8 C13 119.2(2) . . ?
C8 C7 N1 119.83(19) . . ?
C8 C7 C12 121.0(2) . . ?
C12 C7 N1 119.1(2) . . ?
C4 C3 H3 118.7 . . ?
C4 C3 C2 122.6(2) . . ?
C2 C3 H3 118.7 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
N1 C2 C3 124.8(2) . . ?
N1 C2 C1 120.1(2) . . ?
C3 C2 C1 115.2(2) . . ?
C20 C21 H21 118.6 . . ?
C22 C21 C20 122.7(2) . . ?
C22 C21 H21 118.6 . . ?
C25 C26 C35 121.7(2) . . ?
C27 C26 C25 118.2(2) . . ?
C27 C26 C35 120.1(3) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.1 . . ?
C31 C32 H32 107.8 . . ?
C31 C32 C34 110.7(2) . . ?
C31 C32 C33 112.9(2) . . ?
C34 C32 H32 107.8 . . ?
C33 C32 H32 107.8 . . ?
C33 C32 C34 109.7(3) . . ?
C8 C13 H13 107.8 . . ?
C8 C13 C15 112.5(2) . . ?
C8 C13 C14 111.0(2) . . ?
C15 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C14 C13 C15 109.8(2) . . ?
C31 C29 H29 119.5 . . ?
C28 C29 C31 121.0(3) . . ?
C28 C29 H29 119.5 . . ?
O2 C5 H5A 110.2 . . ?
O2 C5 H5B 110.2 . . ?
O2 C5 C6 107.4(2) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
C7 C12 C16 122.3(3) . . ?
C11 C12 C7 117.8(3) . . ?
C11 C12 C16 119.9(3) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C10 C11 C12 121.9(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
O4 C23 H23A 109.4 . . ?
O4 C23 H23B 109.4 . . ?
O4 C23 H23C 111.3 . . ?
O4 C23 H23D 111.3 . . ?
O4 C23 C24A 102.5(6) . . ?
H23A C23 H23B 108.0 . . ?
H23C C23 H23D 109.2 . . ?
C24 C23 O4 111.0(6) . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C24A C23 H23C 111.3 . . ?
C24A C23 H23D 111.3 . . ?
C26 C35 H35 112.9 . . ?
C26 C35 C36A 104.9(4) . . ?
C37 C35 C26 113.6(3) . . ?
C37 C35 H35 112.9 . . ?
C37 C35 C36A 98.5(4) . . ?
C36 C35 C26 117.4(4) . . ?
C36 C35 C37 119.3(4) . . ?
C36A C35 H35 112.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C12 C16 H16 108.1 . . ?
C12 C16 C17 111.4(5) . . ?
C12 C16 C18 111.9(4) . . ?
C17 C16 H16 108.1 . . ?
C17 C16 C18 109.0(4) . . ?
C18 C16 H16 108.1 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C35 C36A H36D 109.5 . . ?
C35 C36A H36E 109.5 . . ?
C35 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C23 C24A H24D 109.5 . . ?
C23 C24A H24E 109.5 . . ?
C23 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O1 C4 O2 -174.35(15) . . . . ?
Al1 O1 C4 C3 4.5(3) . . . . ?
Al1 O3 C22 O4 -172.12(16) . . . . ?
Al1 O3 C22 C21 7.4(4) . . . . ?
Al1 N2 C20 C21 -4.4(3) . . . . ?
Al1 N2 C20 C19 175.0(2) . . . . ?
Al1 N2 C25 C31 -89.6(2) . . . . ?
Al1 N2 C25 C26 92.2(2) . . . . ?
Al1 N1 C7 C8 -86.9(2) . . . . ?
Al1 N1 C7 C12 92.3(2) . . . . ?
Al1 N1 C2 C3 -5.6(3) . . . . ?
Al1 N1 C2 C1 173.08(18) . . . . ?
O1 C4 C3 C2 -1.5(4) . . . . ?
O2 C4 C3 C2 177.4(2) . . . . ?
O3 C22 C21 C20 -0.6(4) . . . . ?
N2 Al1 O1 C4 -132.2(2) . . . . ?
N2 Al1 O3 C22 -9.1(2) . . . . ?
N2 C20 C21 C22 -0.5(4) . . . . ?
N2 C25 C31 C32 3.8(3) . . . . ?
N2 C25 C31 C29 -177.2(2) . . . . ?
N2 C25 C26 C27 177.9(2) . . . . ?
N2 C25 C26 C35 -0.9(3) . . . . ?
O4 C22 C21 C20 178.9(2) . . . . ?
N1 Al1 O1 C4 -5.6(2) . . . . ?
N1 Al1 O3 C22 -135.6(2) . . . . ?
N1 C7 C12 C11 -178.7(3) . . . . ?
N1 C7 C12 C16 1.7(5) . . . . ?
C20 N2 C25 C31 82.4(2) . . . . ?
C20 N2 C25 C26 -95.8(2) . . . . ?
C4 O2 C5 C6 -176.6(2) . . . . ?
C4 C3 C2 N1 2.4(4) . . . . ?
C4 C3 C2 C1 -176.4(2) . . . . ?
C25 N2 C20 C21 -175.8(2) . . . . ?
C25 N2 C20 C19 3.7(3) . . . . ?
C25 C31 C32 C34 107.2(3) . . . . ?
C25 C31 C32 C33 -129.4(3) . . . . ?
C25 C31 C29 C28 -0.9(3) . . . . ?
C25 C26 C27 C28 -0.5(4) . . . . ?
C25 C26 C35 C37 -130.6(3) . . . . ?
C25 C26 C35 C36 83.3(6) . . . . ?
C25 C26 C35 C36A 122.9(4) . . . . ?
C22 O4 C23 C24 179.8(7) . . . . ?
C22 O4 C23 C24A -150.4(8) . . . . ?
C31 C25 C26 C27 -0.2(3) . . . . ?
C31 C25 C26 C35 -179.1(2) . . . . ?
C31 C29 C28 C27 0.2(4) . . . . ?
C8 C7 C12 C11 0.5(4) . . . . ?
C8 C7 C12 C16 -179.1(3) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C7 N1 C2 C3 -178.1(2) . . . . ?
C7 N1 C2 C1 0.6(3) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C7 C8 C13 C15 -126.1(3) . . . . ?
C7 C8 C13 C14 110.4(3) . . . . ?
C7 C12 C11 C10 -0.6(5) . . . . ?
C7 C12 C16 C17 -128.2(4) . . . . ?
C7 C12 C16 C18 109.5(5) . . . . ?
C9 C8 C7 N1 179.1(2) . . . . ?
C9 C8 C7 C12 -0.1(4) . . . . ?
C9 C8 C13 C15 54.1(3) . . . . ?
C9 C8 C13 C14 -69.4(3) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C2 N1 C7 C8 86.1(3) . . . . ?
C2 N1 C7 C12 -94.7(3) . . . . ?
C26 C25 C31 C32 -178.0(2) . . . . ?
C26 C25 C31 C29 1.0(3) . . . . ?
C26 C27 C28 C29 0.6(4) . . . . ?
C19 C20 C21 C22 -179.9(3) . . . . ?
C32 C31 C29 C28 178.1(2) . . . . ?
C13 C8 C7 N1 -0.7(3) . . . . ?
C13 C8 C7 C12 -179.8(2) . . . . ?
C13 C8 C9 C10 179.5(2) . . . . ?
C29 C31 C32 C34 -71.8(3) . . . . ?
C29 C31 C32 C33 51.6(4) . . . . ?
C5 O2 C4 O1 2.4(3) . . . . ?
C5 O2 C4 C3 -176.5(2) . . . . ?
C27 C26 C35 C37 50.6(4) . . . . ?
C27 C26 C35 C36 -95.5(5) . . . . ?
C27 C26 C35 C36A -55.9(5) . . . . ?
C11 C12 C16 C17 52.2(5) . . . . ?
C11 C12 C16 C18 -70.1(6) . . . . ?
C23 O4 C22 O3 -1.9(4) . . . . ?
C23 O4 C22 C21 178.5(3) . . . . ?
C35 C26 C27 C28 178.3(3) . . . . ?
C16 C12 C11 C10 179.1(4) . . . . ?

_olex2_date_sample_data_collection 2021-04-01
_olex2_exptl_crystal_mounting_method 'On a nylon wire loop under a flow of N2'
_olex2_submission_original_sample_id AlH(AMEDip)2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.084
_oxdiff_exptl_absorpt_empirical_full_min 0.716
_chemical_properties_physical    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_xstr1155
_database_code_depnum_ccdc_archive 'CCDC 2101967'
loop_
_audit_author_name
_audit_author_address
'Caroline Knapp'
;UCL
United Kingdom
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_audit_creation_date             2021-03-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
caroline.knapp@ucl.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        xstr1155
_chemical_formula_moiety         'C36 H52 Al Cl N2 O4'
_chemical_formula_sum            'C36 H52 Al Cl N2 O4'
_chemical_formula_weight         639.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.90810(10)
_cell_length_b                   23.8108(2)
_cell_length_c                   16.8695(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.8650(10)
_cell_angle_gamma                90
_cell_volume                     3552.52(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27976
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.0850
_cell_measurement_theta_min      4.5040
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_preparation       
'reaction of aluminium chloride with lithium salt of ligand in hexane'
_exptl_crystal_recrystallization_method 'crystalised from hexane'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61929
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.371
_diffrn_reflns_theta_min         3.713
_diffrn_ambient_temperature      150.00(1)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00 -17.00   1.00    1.95    --  -42.62 -57.00  90.00   58
  2  ω    -55.00 -22.00   1.00    1.95    --  -42.62 -38.00 150.00   33
  3  ω    -79.00 -18.00   1.00    1.95    --  -42.62 -57.00  30.00   61
  4  ω   -106.00 -58.00   1.00    1.95    --  -42.62 -38.00 150.00   48
  5  ω   -115.00 -22.00   1.00    1.95    --  -42.62 -38.00-150.00   93
  6  ω   -115.00 -15.00   1.00    1.95    --  -42.62 -57.00 -60.00  100
  7  ω    -86.00  -6.00   1.00    1.95    --  -42.62 125.00  60.00   80
  8  ω    -85.00  -8.00   1.00    1.95    --  -42.62 125.00 -30.00   77
  9  ω    -87.00  -7.00   1.00    1.95    --  -42.62 125.00 150.00   80
 10  ω    -65.00 -14.00   1.00    1.95    --  -42.62 -57.00 150.00   51
 11  ω    -67.00  32.00   1.00    1.95    --  -42.62  38.00 -30.00   99
 12  ω   -114.00 -21.00   1.00    1.95    --  -42.62 -38.00 -30.00   93
 13  ω      8.00  33.00   1.00    1.95    --   42.62  83.00 -66.59   25
 14  ω     10.00  40.00   1.00    1.95    --   42.62  79.00 -20.62   30
 15  ω     10.00  35.00   1.00    1.95    --   42.62  75.00  68.93   25
 16  ω      8.00  33.00   1.00    1.95    --   42.62  83.00 167.62   25
 17  ω      8.00  33.00   1.00    1.95    --   42.62  83.00  93.90   25
 18  ω     10.00  35.00   1.00    1.95    --   42.62  77.00-109.02   25
 19  ω     82.00 109.00   1.00    7.79    --  112.00  64.00-169.09   27
 20  ω     82.00 109.00   1.00    7.79    --  112.00  66.00 -55.94   27
 21  ω     83.00 110.00   1.00    7.79    --  112.00  60.00 160.79   27
 22  ω    153.00 178.00   1.00    7.79    --  112.00  47.00  38.28   25
 23  ω     80.00 178.00   1.00    7.79    --  112.00  73.00 117.43   98
 24  ω     81.00 178.00   1.00    7.79    --  112.00  74.00 -57.24   97
 25  ω     82.00 118.00   1.00    7.79    --  112.00  64.00 -83.87   36
 26  ω    121.00 155.00   1.00    7.79    --  112.00  64.00 -83.87   34
 27  ω     30.00 107.00   1.00    7.79    --  112.00 -94.00 -90.00   77
 28  ω     83.00 109.00   1.00    7.79    --  112.00  61.00  90.00   26
 29  ω    107.00 143.00   1.00    7.79    --  112.00 -77.00 -60.00   36
 30  ω     29.00 107.00   1.00    7.79    --  112.00 -94.00 150.00   78
 31  ω     86.00 124.00   1.00    7.79    --  112.00  47.00  38.28   38
 32  ω     82.00 111.00   1.00    7.79    --  112.00  65.00-144.35   29
 33  ω     84.00 110.00   1.00    7.79    --  112.00  57.00 -90.87   26
 34  ω     81.00 108.00   1.00    7.79    --  112.00  70.00 129.86   27
 35  ω     80.00 106.00   1.00    7.79    --  112.00  74.00  91.80   26
 36  ω    117.00 176.00   1.00    7.79    --  112.00  74.00 -34.27   59
 37  ω    132.00 178.00   1.00    7.79    --  112.00  57.00-177.03   46
 38  ω     83.00 117.00   1.00    7.79    --  112.00  61.00 -60.00   34
 39  ω     84.00 111.00   1.00    7.79    --  112.00  57.00-177.03   27
 40  ω     80.00 108.00   1.00    7.79    --  112.00  74.00 -34.27   28
 41  ω     86.00 131.00   1.00    7.79    --  112.00  45.00 -90.00   45
 42  ω     83.00 177.00   1.00    7.79    --  112.00  61.00  60.00   94
 43  ω     83.00 116.00   1.00    7.79    --  112.00  61.00-150.00   33
 44  ω    133.00 178.00   1.00    7.79    --  112.00  61.00-150.00   45
 45  ω     86.00 121.00   1.00    7.79    --  112.00  45.00  30.00   35
 46  ω     83.00 112.00   1.00    7.79    --  112.00  61.00 120.00   29
 47  ω     83.00 110.00   1.00    7.79    --  112.00  61.00  30.00   27
 48  ω     83.00 110.00   1.00    7.79    --  112.00  61.00 150.00   27
 49  ω     85.00 176.00   1.00    7.79    --  112.00  57.00  83.71   91
 50  ω     83.00 110.00   1.00    7.79    --  112.00  60.00  72.33   27
 51  ω     83.00 112.00   1.00    7.79    --  112.00  60.00-132.45   29
 52  ω     83.00 116.00   1.00    7.79    --  112.00  61.00-120.00   33
 53  ω    138.00 178.00   1.00    7.79    --  112.00  61.00-120.00   40
 54  ω     83.00 110.00   1.00    7.79    --  112.00  61.00 -30.00   27
 55  ω     83.00 114.00   1.00    7.79    --  112.00  61.00   0.00   31
 56  ω    135.00 178.00   1.00    7.79    --  112.00  61.00   0.00   43
 57  ω     82.00 107.00   1.00    7.79    --  112.00  73.00 -25.99   25
 58  ω     40.00  83.00   1.00    7.79    --  112.00 -77.00 -60.00   43
 59  ω     50.00 109.00   1.00    7.79    --  112.00-111.00  30.00   59
 60  ω     85.00 111.00   1.00    7.79    --  112.00  54.00 175.39   26
 61  ω     81.00 109.00   1.00    7.79    --  112.00-111.00-120.00   28
 62  ω     51.00  80.00   1.00    7.79    --  112.00-111.00-120.00   29
 63  ω     47.00 109.00   1.00    7.79    --  112.00-111.00 120.00   62
 64  ω    138.00 176.00   1.00    7.79    --  112.00  64.00-169.09   38
 65  ω    117.00 177.00   1.00    7.79    --  112.00  60.00 160.79   60
 66  ω     85.00 150.00   1.00    7.79    --  112.00  52.00  53.89   65
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_special_details          None
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6632
_reflns_number_total             7384
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+1.6077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1072
_refine_special_details          None
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C16(H16), C13(H13), C34(H34), C31(H31)
1.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C23(H23A,H23B)
1.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C10(H10), C9(H9), C21(H21), C29(H29), C28(H28), C27(H27)
1.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C24(H24A,H24B,
 H24C), C36(H36A,H36B,H36C), C35(H35A,H35B,H35C), C33(H33A,H33B,H33C), C32(H32A,
 H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.65467(4) 0.26245(2) 0.20089(2) 0.02935(10) Uani 1 1 d . . . . .
Al1 Al 0.55159(4) 0.26490(2) 0.31283(2) 0.01532(10) Uani 1 1 d . . . . .
O1 O 0.43046(11) 0.20390(4) 0.28170(5) 0.02018(19) Uani 1 1 d . . . . .
O2 O 0.23612(12) 0.15027(4) 0.23037(6) 0.0261(2) Uani 1 1 d . . . . .
O3 O 0.66651(11) 0.32655(4) 0.34969(6) 0.0217(2) Uani 1 1 d . . . . .
O4 O 0.85071(12) 0.38020(4) 0.41235(7) 0.0264(2) Uani 1 1 d . . . . .
N1 N 0.37063(13) 0.31298(4) 0.31107(6) 0.0173(2) Uani 1 1 d . . . . .
N2 N 0.65686(12) 0.21773(4) 0.39867(6) 0.0162(2) Uani 1 1 d . . . . .
C4 C 0.29078(16) 0.19962(6) 0.25787(7) 0.0201(3) Uani 1 1 d . . . . .
C3 C 0.18640(16) 0.24293(6) 0.25972(8) 0.0229(3) Uani 1 1 d . . . . .
H3 H 0.083086 0.235641 0.241719 0.027 Uiso 1 1 calc R U . . .
C2 C 0.22787(15) 0.29654(6) 0.28700(7) 0.0199(3) Uani 1 1 d . . . . .
C1 C 0.09871(16) 0.33742(6) 0.28911(9) 0.0260(3) Uani 1 1 d . . . . .
H1A H 0.096167 0.350673 0.343937 0.039 Uiso 1 1 calc R U . . .
H1B H 0.003111 0.318640 0.270424 0.039 Uiso 1 1 calc R U . . .
H1C H 0.113068 0.369467 0.254355 0.039 Uiso 1 1 calc R U . . .
C5 C 0.34388(18) 0.10654(6) 0.21698(9) 0.0286(3) Uani 1 1 d . . . . .
H5A H 0.295129 0.069272 0.218830 0.034 Uiso 1 1 calc R U . . .
H5B H 0.430521 0.107845 0.259560 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3991(2) 0.11481(8) 0.13690(10) 0.0375(4) Uani 1 1 d . . . . .
H6A H 0.312650 0.114772 0.095083 0.056 Uiso 1 1 calc R U . . .
H6B H 0.468185 0.084244 0.127113 0.056 Uiso 1 1 calc R U . . .
H6C H 0.452297 0.150800 0.136352 0.056 Uiso 1 1 calc R U . . .
C7 C 0.38517(15) 0.37205(5) 0.33331(8) 0.0185(3) Uani 1 1 d . . . . .
C12 C 0.38006(16) 0.38804(6) 0.41325(8) 0.0217(3) Uani 1 1 d . . . . .
C11 C 0.39417(18) 0.44495(6) 0.43298(9) 0.0275(3) Uani 1 1 d . . . . .
H11 H 0.391935 0.456187 0.486858 0.033 Uiso 1 1 calc R U . . .
C10 C 0.41129(19) 0.48520(6) 0.37580(9) 0.0299(3) Uani 1 1 d . . . . .
H10 H 0.420870 0.523690 0.390337 0.036 Uiso 1 1 calc R U . . .
C9 C 0.41441(17) 0.46911(6) 0.29720(9) 0.0263(3) Uani 1 1 d . . . . .
H9 H 0.425712 0.496956 0.258025 0.032 Uiso 1 1 calc R U . . .
C8 C 0.40128(16) 0.41272(6) 0.27418(8) 0.0213(3) Uani 1 1 d . . . . .
C16 C 0.35547(17) 0.34599(6) 0.47834(8) 0.0243(3) Uani 1 1 d . . . . .
H16 H 0.334490 0.308547 0.452528 0.029 Uiso 1 1 calc R U . . .
C17 C 0.49636(18) 0.34021(7) 0.53940(9) 0.0293(3) Uani 1 1 d . . . . .
H17A H 0.520042 0.376591 0.565055 0.044 Uiso 1 1 calc R U . . .
H17B H 0.581921 0.327853 0.512262 0.044 Uiso 1 1 calc R U . . .
H17C H 0.477274 0.312485 0.579945 0.044 Uiso 1 1 calc R U . . .
C18 C 0.21920(18) 0.36178(8) 0.52167(9) 0.0341(4) Uani 1 1 d . . . . .
H18A H 0.199680 0.331614 0.558606 0.051 Uiso 1 1 calc R U . . .
H18B H 0.129974 0.367121 0.482428 0.051 Uiso 1 1 calc R U . . .
H18C H 0.241039 0.396691 0.551623 0.051 Uiso 1 1 calc R U . . .
C13 C 0.40165(18) 0.39861(6) 0.18609(8) 0.0256(3) Uani 1 1 d . . . . .
H13 H 0.376134 0.357916 0.178549 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5573(2) 0.40841(7) 0.15917(10) 0.0339(3) Uani 1 1 d . . . . .
H14A H 0.586647 0.447752 0.168368 0.051 Uiso 1 1 calc R U . . .
H14B H 0.553475 0.399766 0.102168 0.051 Uiso 1 1 calc R U . . .
H14C H 0.631617 0.383985 0.189713 0.051 Uiso 1 1 calc R U . . .
C15 C 0.2818(2) 0.43296(7) 0.13368(9) 0.0352(4) Uani 1 1 d . . . . .
H15A H 0.182404 0.426666 0.151471 0.053 Uiso 1 1 calc R U . . .
H15B H 0.279425 0.421137 0.077900 0.053 Uiso 1 1 calc R U . . .
H15C H 0.307273 0.472959 0.138275 0.053 Uiso 1 1 calc R U . . .
C22 C 0.78016(15) 0.33070(5) 0.40214(8) 0.0197(3) Uani 1 1 d . . . . .
C21 C 0.83773(15) 0.28798(6) 0.45256(8) 0.0213(3) Uani 1 1 d . . . . .
H21 H 0.924511 0.295346 0.489556 0.026 Uiso 1 1 calc R U . . .
C20 C 0.77334(15) 0.23463(5) 0.45116(7) 0.0181(3) Uani 1 1 d . . . . .
C19 C 0.84311(17) 0.19524(6) 0.51524(8) 0.0247(3) Uani 1 1 d . . . . .
H19A H 0.894757 0.164629 0.490661 0.037 Uiso 1 1 calc R U . . .
H19B H 0.763706 0.179660 0.544266 0.037 Uiso 1 1 calc R U . . .
H19C H 0.916202 0.215823 0.552444 0.037 Uiso 1 1 calc R U . . .
C23 C 0.7971(2) 0.42549(7) 0.35983(13) 0.0435(5) Uani 1 1 d . . . . .
H23A H 0.689488 0.433597 0.364494 0.052 Uiso 1 1 calc R U . . .
H23B H 0.806992 0.415635 0.303679 0.052 Uiso 1 1 calc R U . . .
C24 C 0.8933(4) 0.47517(9) 0.3854(2) 0.0999(14) Uani 1 1 d . . . . .
H24A H 0.863596 0.507008 0.350160 0.150 Uiso 1 1 calc R U . . .
H24B H 0.999703 0.465993 0.382334 0.150 Uiso 1 1 calc R U . . .
H24C H 0.879754 0.485107 0.440466 0.150 Uiso 1 1 calc R U . . .
C25 C 0.61375(15) 0.15909(5) 0.40564(7) 0.0174(2) Uani 1 1 d . . . . .
C30 C 0.49174(16) 0.14537(6) 0.44759(8) 0.0214(3) Uani 1 1 d . . . . .
C29 C 0.44736(17) 0.08918(6) 0.45018(9) 0.0268(3) Uani 1 1 d . . . . .
H29 H 0.363451 0.079453 0.477252 0.032 Uiso 1 1 calc R U . . .
C28 C 0.52313(19) 0.04748(6) 0.41412(9) 0.0289(3) Uani 1 1 d . . . . .
H28 H 0.490466 0.009556 0.415709 0.035 Uiso 1 1 calc R U . . .
C27 C 0.64665(18) 0.06126(6) 0.37574(9) 0.0251(3) Uani 1 1 d . . . . .
H27 H 0.699851 0.032307 0.352216 0.030 Uiso 1 1 calc R U . . .
C26 C 0.69530(16) 0.11700(5) 0.37072(8) 0.0198(3) Uani 1 1 d . . . . .
C34 C 0.41334(17) 0.18895(6) 0.49404(9) 0.0262(3) Uani 1 1 d . . . . .
H34 H 0.453866 0.226692 0.481621 0.031 Uiso 1 1 calc R U . . .
C36 C 0.24265(19) 0.19033(8) 0.47245(10) 0.0343(4) Uani 1 1 d . . . . .
H36A H 0.218730 0.197553 0.415138 0.051 Uiso 1 1 calc R U . . .
H36B H 0.199599 0.220221 0.502672 0.051 Uiso 1 1 calc R U . . .
H36C H 0.199652 0.154106 0.485620 0.051 Uiso 1 1 calc R U . . .
C35 C 0.4501(2) 0.17904(9) 0.58429(10) 0.0430(4) Uani 1 1 d . . . . .
H35A H 0.414701 0.141667 0.597796 0.065 Uiso 1 1 calc R U . . .
H35B H 0.399421 0.207602 0.613391 0.065 Uiso 1 1 calc R U . . .
H35C H 0.559645 0.181529 0.599236 0.065 Uiso 1 1 calc R U . . .
C31 C 0.83511(16) 0.12879(6) 0.32943(8) 0.0232(3) Uani 1 1 d . . . . .
H31 H 0.863710 0.169060 0.338853 0.028 Uiso 1 1 calc R U . . .
C33 C 0.8039(2) 0.11944(7) 0.23935(9) 0.0336(3) Uani 1 1 d . . . . .
H33A H 0.776133 0.080090 0.228716 0.050 Uiso 1 1 calc R U . . .
H33B H 0.894847 0.128409 0.214426 0.050 Uiso 1 1 calc R U . . .
H33C H 0.720666 0.143809 0.217142 0.050 Uiso 1 1 calc R U . . .
C32 C 0.96970(19) 0.09226(7) 0.36365(10) 0.0333(3) Uani 1 1 d . . . . .
H32A H 0.986653 0.096804 0.421770 0.050 Uiso 1 1 calc R U . . .
H32B H 1.060465 0.103906 0.340398 0.050 Uiso 1 1 calc R U . . .
H32C H 0.947801 0.052766 0.350610 0.050 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Al1 2.1969(5) . ?
Al1 O1 1.8477(10) . ?
Al1 O3 1.8541(10) . ?
Al1 N1 1.9746(12) . ?
Al1 N2 1.9782(11) . ?
O1 C4 1.2652(17) . ?
O2 C4 1.3340(16) . ?
O2 C5 1.4520(18) . ?
O3 C22 1.2662(17) . ?
O4 C22 1.3371(16) . ?
O4 C23 1.4405(19) . ?
N1 C2 1.3461(18) . ?
N1 C7 1.4575(16) . ?
N2 C20 1.3427(17) . ?
N2 C25 1.4567(16) . ?
C4 C3 1.391(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.3917(19) . ?
C2 C1 1.5108(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.505(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C12 1.4071(18) . ?
C7 C8 1.4099(19) . ?
C12 C11 1.3974(19) . ?
C12 C16 1.521(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.381(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.384(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.3985(19) . ?
C8 C13 1.5239(18) . ?
C16 H16 1.0000 . ?
C16 C17 1.532(2) . ?
C16 C18 1.537(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.528(2) . ?
C13 C15 1.538(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C22 C21 1.3845(19) . ?
C21 H21 0.9500 . ?
C21 C20 1.3929(19) . ?
C20 C19 1.5081(18) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.494(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.4045(19) . ?
C25 C26 1.4077(18) . ?
C30 C29 1.3973(19) . ?
C30 C34 1.520(2) . ?
C29 H29 0.9500 . ?
C29 C28 1.382(2) . ?
C28 H28 0.9500 . ?
C28 C27 1.381(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.4017(19) . ?
C26 C31 1.5240(19) . ?
C34 H34 1.0000 . ?
C34 C36 1.521(2) . ?
C34 C35 1.537(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C33 1.528(2) . ?
C31 C32 1.537(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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 Cl1 91.42(3) . . ?
O1 Al1 O3 176.34(5) . . ?
O1 Al1 N1 90.20(5) . . ?
O1 Al1 N2 88.36(4) . . ?
O3 Al1 Cl1 92.21(4) . . ?
O3 Al1 N1 87.88(5) . . ?
O3 Al1 N2 90.55(5) . . ?
N1 Al1 Cl1 115.27(4) . . ?
N1 Al1 N2 130.91(5) . . ?
N2 Al1 Cl1 113.82(4) . . ?
C4 O1 Al1 132.25(9) . . ?
C4 O2 C5 117.73(11) . . ?
C22 O3 Al1 131.25(9) . . ?
C22 O4 C23 117.67(12) . . ?
C2 N1 Al1 125.17(9) . . ?
C2 N1 C7 114.21(11) . . ?
C7 N1 Al1 120.56(8) . . ?
C20 N2 Al1 125.02(9) . . ?
C20 N2 C25 115.12(10) . . ?
C25 N2 Al1 119.79(8) . . ?
O1 C4 O2 119.06(12) . . ?
O1 C4 C3 124.59(12) . . ?
O2 C4 C3 116.33(12) . . ?
C4 C3 H3 118.8 . . ?
C4 C3 C2 122.38(13) . . ?
C2 C3 H3 118.8 . . ?
N1 C2 C3 124.78(13) . . ?
N1 C2 C1 120.01(12) . . ?
C3 C2 C1 115.21(12) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C5 H5A 109.7 . . ?
O2 C5 H5B 109.7 . . ?
O2 C5 C6 109.80(12) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 N1 119.72(12) . . ?
C12 C7 C8 120.66(12) . . ?
C8 C7 N1 119.61(11) . . ?
C7 C12 C16 122.52(12) . . ?
C11 C12 C7 118.58(13) . . ?
C11 C12 C16 118.88(12) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.39(13) . . ?
C10 C11 H11 119.3 . . ?
C11 C10 H10 120.2 . . ?
C11 C10 C9 119.58(13) . . ?
C9 C10 H10 120.2 . . ?
C10 C9 H9 119.3 . . ?
C10 C9 C8 121.42(14) . . ?
C8 C9 H9 119.3 . . ?
C7 C8 C13 123.42(12) . . ?
C9 C8 C7 118.36(13) . . ?
C9 C8 C13 118.20(12) . . ?
C12 C16 H16 107.9 . . ?
C12 C16 C17 111.56(12) . . ?
C12 C16 C18 111.87(13) . . ?
C17 C16 H16 107.9 . . ?
C17 C16 C18 109.42(11) . . ?
C18 C16 H16 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C13 H13 108.1 . . ?
C8 C13 C14 111.35(13) . . ?
C8 C13 C15 111.17(12) . . ?
C14 C13 H13 108.1 . . ?
C14 C13 C15 109.90(13) . . ?
C15 C13 H13 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C22 O4 118.88(12) . . ?
O3 C22 C21 125.35(12) . . ?
O4 C22 C21 115.75(12) . . ?
C22 C21 H21 118.7 . . ?
C22 C21 C20 122.55(12) . . ?
C20 C21 H21 118.7 . . ?
N2 C20 C21 124.67(12) . . ?
N2 C20 C19 120.40(12) . . ?
C21 C20 C19 114.93(12) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C23 H23A 110.5 . . ?
O4 C23 H23B 110.5 . . ?
O4 C23 C24 106.17(15) . . ?
H23A C23 H23B 108.7 . . ?
C24 C23 H23A 110.5 . . ?
C24 C23 H23B 110.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 N2 119.40(12) . . ?
C30 C25 C26 120.96(12) . . ?
C26 C25 N2 119.63(12) . . ?
C25 C30 C34 122.15(12) . . ?
C29 C30 C25 118.51(13) . . ?
C29 C30 C34 119.24(13) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 C30 121.29(14) . . ?
C28 C29 H29 119.4 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 C29 119.60(13) . . ?
C27 C28 H28 120.2 . . ?
C28 C27 H27 119.2 . . ?
C28 C27 C26 121.52(14) . . ?
C26 C27 H27 119.2 . . ?
C25 C26 C31 123.43(12) . . ?
C27 C26 C25 118.03(13) . . ?
C27 C26 C31 118.53(12) . . ?
C30 C34 H34 107.8 . . ?
C30 C34 C36 113.53(13) . . ?
C30 C34 C35 110.44(13) . . ?
C36 C34 H34 107.8 . . ?
C36 C34 C35 109.22(13) . . ?
C35 C34 H34 107.8 . . ?
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 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 . . ?
C26 C31 H31 108.1 . . ?
C26 C31 C33 111.48(12) . . ?
C26 C31 C32 111.56(12) . . ?
C33 C31 H31 108.1 . . ?
C33 C31 C32 109.40(12) . . ?
C32 C31 H31 108.1 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
Cl1 Al1 O1 C4 -106.03(11) . . . . ?
Cl1 Al1 O3 C22 -105.10(12) . . . . ?
Al1 O1 C4 O2 172.33(9) . . . . ?
Al1 O1 C4 C3 -9.2(2) . . . . ?
Al1 O3 C22 O4 174.11(9) . . . . ?
Al1 O3 C22 C21 -7.5(2) . . . . ?
Al1 N1 C2 C3 0.08(19) . . . . ?
Al1 N1 C2 C1 179.56(9) . . . . ?
Al1 N1 C7 C12 -90.80(13) . . . . ?
Al1 N1 C7 C8 90.43(13) . . . . ?
Al1 N2 C20 C21 -0.32(19) . . . . ?
Al1 N2 C20 C19 178.86(9) . . . . ?
Al1 N2 C25 C30 -84.64(13) . . . . ?
Al1 N2 C25 C26 95.73(13) . . . . ?
O1 C4 C3 C2 1.5(2) . . . . ?
O2 C4 C3 C2 179.98(12) . . . . ?
O3 C22 C21 C20 -0.7(2) . . . . ?
O4 C22 C21 C20 177.70(12) . . . . ?
N1 Al1 O1 C4 9.25(12) . . . . ?
N1 Al1 O3 C22 139.68(12) . . . . ?
N1 C7 C12 C11 -179.95(12) . . . . ?
N1 C7 C12 C16 -1.7(2) . . . . ?
N1 C7 C8 C9 179.75(12) . . . . ?
N1 C7 C8 C13 1.2(2) . . . . ?
N2 Al1 O1 C4 140.18(12) . . . . ?
N2 Al1 O3 C22 8.76(12) . . . . ?
N2 C25 C30 C29 176.82(12) . . . . ?
N2 C25 C30 C34 -6.91(19) . . . . ?
N2 C25 C26 C27 -177.36(11) . . . . ?
N2 C25 C26 C31 3.94(19) . . . . ?
C4 O2 C5 C6 -82.72(15) . . . . ?
C4 C3 C2 N1 2.8(2) . . . . ?
C4 C3 C2 C1 -176.73(13) . . . . ?
C2 N1 C7 C12 91.95(14) . . . . ?
C2 N1 C7 C8 -86.82(15) . . . . ?
C5 O2 C4 O1 -9.94(18) . . . . ?
C5 O2 C4 C3 171.48(12) . . . . ?
C7 N1 C2 C3 177.19(12) . . . . ?
C7 N1 C2 C1 -3.33(17) . . . . ?
C7 C12 C11 C10 0.6(2) . . . . ?
C7 C12 C16 C17 112.87(15) . . . . ?
C7 C12 C16 C18 -124.19(14) . . . . ?
C7 C8 C13 C14 -111.70(15) . . . . ?
C7 C8 C13 C15 125.40(15) . . . . ?
C12 C7 C8 C9 1.0(2) . . . . ?
C12 C7 C8 C13 -177.60(13) . . . . ?
C12 C11 C10 C9 0.1(2) . . . . ?
C11 C12 C16 C17 -68.87(17) . . . . ?
C11 C12 C16 C18 54.07(18) . . . . ?
C11 C10 C9 C8 -0.3(2) . . . . ?
C10 C9 C8 C7 -0.2(2) . . . . ?
C10 C9 C8 C13 178.44(14) . . . . ?
C9 C8 C13 C14 69.70(17) . . . . ?
C9 C8 C13 C15 -53.20(19) . . . . ?
C8 C7 C12 C11 -1.2(2) . . . . ?
C8 C7 C12 C16 177.07(13) . . . . ?
C16 C12 C11 C10 -177.68(14) . . . . ?
C22 O4 C23 C24 179.0(2) . . . . ?
C22 C21 C20 N2 4.4(2) . . . . ?
C22 C21 C20 C19 -174.82(13) . . . . ?
C20 N2 C25 C30 98.20(14) . . . . ?
C20 N2 C25 C26 -81.43(15) . . . . ?
C23 O4 C22 O3 -3.0(2) . . . . ?
C23 O4 C22 C21 178.45(15) . . . . ?
C25 N2 C20 C21 176.67(12) . . . . ?
C25 N2 C20 C19 -4.15(17) . . . . ?
C25 C30 C29 C28 1.5(2) . . . . ?
C25 C30 C34 C36 127.59(14) . . . . ?
C25 C30 C34 C35 -109.35(16) . . . . ?
C25 C26 C31 C33 -110.86(15) . . . . ?
C25 C26 C31 C32 126.51(14) . . . . ?
C30 C25 C26 C27 3.01(19) . . . . ?
C30 C25 C26 C31 -175.68(12) . . . . ?
C30 C29 C28 C27 1.0(2) . . . . ?
C29 C30 C34 C36 -56.17(18) . . . . ?
C29 C30 C34 C35 66.89(18) . . . . ?
C29 C28 C27 C26 -1.6(2) . . . . ?
C28 C27 C26 C25 -0.4(2) . . . . ?
C28 C27 C26 C31 178.34(13) . . . . ?
C27 C26 C31 C33 70.45(16) . . . . ?
C27 C26 C31 C32 -52.18(17) . . . . ?
C26 C25 C30 C29 -3.55(19) . . . . ?
C26 C25 C30 C34 172.71(12) . . . . ?
C34 C30 C29 C28 -174.86(13) . . . . ?

_olex2_exptl_crystal_mounting_method 
'Using oil dried with lithium metal and mounted onto a nylon loop.'
_olex2_submission_original_sample_id AlCl(AME)Dip2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
