# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_sg_252_23feb
_database_code_depnum_ccdc_archive 'CCDC 2265706'
loop_
_audit_author_name
_audit_author_address
'Debabrata Mukherjee'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2023-05-26 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_audit_creation_date             2023-03-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H43 Al Br N2 O'
_chemical_formula_sum            'C32 H43 Al Br N2 O'
_chemical_formula_weight         578.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Br Al'
_chemical_oxdiff_usercomment     '100 K'
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'
Br Br -0.6763 1.2805 '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                   14.48000(10)
_cell_length_b                   14.13040(10)
_cell_length_c                   16.53520(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.9690(10)
_cell_angle_gamma                90
_cell_volume                     3321.43(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    47112
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      68.2140
_cell_measurement_theta_min      2.7080
_shelx_estimated_absorpt_T_max   0.642
_shelx_estimated_absorpt_T_min   0.315
_exptl_absorpt_coefficient_mu    2.117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -1 -10 0.1960
-6 5 -5 0.2818
-6 3 9 0.2009
6 -5 5 0.3608
8 4 2 0.1167
-2 9 -3 0.3295
-8 -4 -2 0.1054
5 -7 3 0.3751
-5 2 10 0.1855
-8 -3 5 0.1214
-6 -7 -1 0.0993

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.23
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.8239 -1.4363 -10.3155 -0.2316 -0.9716 -0.0489
-5.5384 4.8008 -5.2801 -0.0397 -0.1802 -0.9828
-5.5385 2.8724 9.0536 0.2262 0.9451 -0.2360
5.5466 -4.8049 5.2655 0.0394 0.1787 0.9831
7.9929 3.6789 1.8485 0.8348 -0.2010 0.5125
-1.7479 8.6181 -2.6478 0.5965 -0.1395 -0.7904
-7.8729 -4.0166 -1.7272 -0.8548 0.2056 -0.4766
4.9336 -6.8138 3.3041 -0.2358 0.0528 0.9704
-4.7883 2.2171 9.7445 0.2304 0.9676 -0.1036
-8.3955 -2.6795 5.4259 -0.5444 0.7877 -0.2884
-5.5333 -7.0414 -1.4636 -0.9880 0.1283 -0.0862

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61920
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.284
_diffrn_reflns_theta_min         3.723
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     99.00 164.00   0.50    0.20    --   96.67 117.00  30.00  130
  2  ω    105.00 170.00   0.50    0.20    --   96.67  96.00 -60.00  130
  3  ω    -30.00  31.00   0.50    0.20    --   40.33 -25.00 120.00  122
  4  ω    -35.00  24.00   0.50    0.20    --   40.33 -12.00  60.00  118
  5  ω    -28.00  67.00   0.50    0.20    --   40.33 -75.00 -64.00  190
  6  ω    -26.00  57.00   0.50    0.20    --   40.33 -50.00-180.00  166
  7  ω     27.00 127.00   0.50    0.20    --   96.67 -87.00 -60.00  200
  8  ω     18.00  79.00   0.50    0.20    --   40.33-104.00 -90.00  122
  9  ω     41.00  99.00   0.50    0.20    --   40.33-138.00-150.00  116
 10  ω     44.00 127.00   0.50    0.20    --   96.67-145.00-180.00  166
 11  ω     22.00 106.00   0.50    0.20    --   96.67 -96.00-150.00  168
 12  ω     44.00 127.00   0.50    0.20    --   96.67-145.00 -90.00  166
 13  ω     44.00 127.00   0.50    0.20    --   96.67-145.00 150.00  166
 14  ω     28.00 105.00   0.50    0.20    --   96.67 -77.00 150.00  154
 15  ω     29.00  68.00   0.50    0.20    --   96.67 -59.00  90.00   78
 16  ω     29.00  83.00   0.50    0.20    --   96.67 -68.00   0.00  108
 17  ω     27.00  98.00   0.50    0.20    --   96.67 -75.00 -64.00  142
 18  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00 -60.00   54
 19  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00 -30.00   54
 20  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00   0.00   54
 21  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00  30.00   54
 22  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00  60.00   54
 23  ω     29.00  83.00   0.50    0.20    --   96.67 -68.00-150.00  108
 24  ω     29.00  68.00   0.50    0.20    --   96.67 -59.00-150.00   78
 25  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00-180.00   54
 26  ω     37.00 174.00   0.50    0.20    --   96.67   8.00-120.00  274
 27  ω     73.00 165.00   0.50    0.20    --   96.67  68.00-180.00  184
 28  ω     70.00 165.00   0.50    0.20    --   96.67  77.00   0.00  190
 29  ω     75.00 164.00   0.50    0.20    --   96.67  59.00-120.00  178
 30  ω     70.00 165.00   0.50    0.20    --   96.67  77.00  30.00  190
 31  ω     70.00 165.00   0.50    0.20    --   96.67  75.00  63.00  190
 32  ω     73.00 165.00   0.50    0.20    --   96.67  68.00  90.00  184
 33  ω     75.00 164.00   0.50    0.20    --   96.67  59.00 150.00  178
 34  ω     78.00 163.00   0.50    0.20    --   96.67  50.00 120.00  170
 35  ω     83.00 164.00   0.50    0.20    --   96.67  33.00   0.00  162
 36  ω     83.00 164.00   0.50    0.20    --   96.67  33.00 -60.00  162
 37  ω     14.00 109.00   0.50    0.20    --   40.33  77.00-150.00  190
 38  ω     14.00 109.00   0.50    0.20    --   40.33  77.00 -90.00  190
 39  ω     14.00 109.00   0.50    0.20    --   40.33  77.00   0.00  190
 40  ω     14.00 109.00   0.50    0.20    --   40.33  75.00  63.00  190
 41  ω     14.00 109.00   0.50    0.20    --   40.33  77.00 120.00  190
 42  ω    -67.00  29.00   0.50    0.20    --  -40.33  75.00  63.00  192
 43  ω    -43.00  26.00   0.50    0.20    --  -40.33  38.00-150.00  138
 44  ω    -31.00  30.00   0.50    0.20    --  -40.33  25.00 -90.00  122
 45  ω    -24.00  35.00   0.50    0.20    --  -40.33  12.00  30.00  118
 46  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00  90.00   64
 47  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00  60.00   64
 48  ω    -98.00 -13.00   0.50    0.20    --  -82.50  75.00  63.00  170
 49  ω   -105.00 -14.00   0.50    0.20    --  -82.50  77.00-120.00  182
 50  ω   -106.00 -25.00   0.50    0.20    --  -40.33 -38.00-180.00  162
 51  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00-120.00  192
 52  ω   -109.00 -14.00   0.50    0.20    --  -40.33 -75.00 -64.00  190
 53  ω   -107.00 -21.00   0.50    0.20    --  -40.33 -50.00 -30.00  172
 54  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 150.00  192
 55  ω   -108.00 -17.00   0.50    0.20    --  -40.33 -64.00  90.00  182
 56  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00  30.00  192
 57  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00 -60.00  192
 58  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00 -90.00  192
 59  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00-120.00  192
 60  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00   0.00  192
 61  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00 120.00  192
 62  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00 150.00  192
 63  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00 -30.00  192
 64  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00-150.00  192
 65  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00-180.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0559383000
_diffrn_orient_matrix_UB_12      0.0899799000
_diffrn_orient_matrix_UB_13      0.0306603000
_diffrn_orient_matrix_UB_21      -0.0429039000
_diffrn_orient_matrix_UB_22      -0.0008022000
_diffrn_orient_matrix_UB_23      0.0783934000
_diffrn_orient_matrix_UB_31      0.0823206000
_diffrn_orient_matrix_UB_32      -0.0615535000
_diffrn_orient_matrix_UB_33      0.0438252000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5916
_reflns_number_total             6059
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6059
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.056
_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)+(0.0506P)²+4.1129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1050
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C33) = Uanis(C17) = Uanis(C34) = Uanis(C18) = Uanis(C15)
3. Others
 Fixed Sof: C17(0.5) H17(0.5) C18(0.5) H18(0.5) C33(0.5) C34(0.5)
4.a Ternary CH refined with riding coordinates:
 C28(H28), C25(H25)
4.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C10(H10), C3(H3), C8(H8), C23(H23), C21(H21), C22(H22),
 C17(H17), C18(H18)
4.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C12(H12A,H12B,H12C), C30(H30A,
 H30B,H30C), C29(H29A,H29B,H29C), C16(H16A,H16B,H16C)
;
_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
Br1 Br 0.24062(2) 0.12124(2) 0.78855(2) 0.02742(10) Uani 1 1 d . . . . .
Al1 Al 0.38410(4) 0.09441(4) 0.73453(4) 0.02010(15) Uani 1 1 d . . . . .
O1 O 0.39154(10) 0.18759(10) 0.66463(9) 0.0197(3) Uani 1 1 d . . . . .
N1 N 0.24265(12) 0.34960(12) 0.64350(10) 0.0174(3) Uani 1 1 d . . . . .
N2 N 0.12999(12) 0.29349(12) 0.55123(11) 0.0193(4) Uani 1 1 d . . . . .
C1 C 0.18531(14) 0.27654(15) 0.62400(13) 0.0195(4) Uani 1 1 d . . . . .
H1 H 0.183854 0.221278 0.656459 0.023 Uiso 1 1 calc R U . . .
C5 C 0.41296(14) 0.35236(15) 0.68792(12) 0.0183(4) Uani 1 1 d . . . . .
C6 C 0.44273(14) 0.26630(15) 0.65894(12) 0.0181(4) Uani 1 1 d . . . . .
C4 C 0.32034(14) 0.35609(15) 0.71641(12) 0.0190(4) Uani 1 1 d . . . . .
H4A H 0.316067 0.302923 0.754515 0.023 Uiso 1 1 calc R U . . .
H4B H 0.315303 0.416087 0.746178 0.023 Uiso 1 1 calc R U . . .
C2 C 0.22435(15) 0.41537(15) 0.58093(13) 0.0217(4) Uani 1 1 d . . . . .
H2 H 0.255713 0.474106 0.578777 0.026 Uiso 1 1 calc R U . . .
C19 C 0.05761(14) 0.23042(15) 0.50943(13) 0.0217(4) Uani 1 1 d . . . . .
C10 C 0.46239(15) 0.43609(15) 0.68371(13) 0.0221(4) Uani 1 1 d . . . . .
H10 H 0.440444 0.492967 0.704195 0.027 Uiso 1 1 calc R U . . .
C3 C 0.15366(16) 0.38093(15) 0.52328(14) 0.0221(4) Uani 1 1 d . . . . .
H3 H 0.125556 0.410898 0.473194 0.026 Uiso 1 1 calc R U . . .
C24 C -0.03371(16) 0.24249(17) 0.52425(14) 0.0266(5) Uani 1 1 d . . . . .
C7 C 0.52201(14) 0.26694(16) 0.62000(13) 0.0213(4) Uani 1 1 d . . . . .
C8 C 0.56983(16) 0.35263(17) 0.61846(14) 0.0254(5) Uani 1 1 d . . . . .
H8 H 0.624267 0.352871 0.594203 0.030 Uiso 1 1 calc R U . . .
C20 C 0.08237(15) 0.16327(16) 0.45556(14) 0.0246(5) Uani 1 1 d . . . . .
C31 C 0.36112(16) -0.02780(16) 0.67504(14) 0.0260(5) Uani 1 1 d . . . . .
H31A H 0.358192 -0.078804 0.714641 0.039 Uiso 1 1 calc R U . . .
H31B H 0.412416 -0.040361 0.645480 0.039 Uiso 1 1 calc R U . . .
H31C H 0.301387 -0.024616 0.635622 0.039 Uiso 1 1 calc R U . . .
C9 C 0.54327(17) 0.43797(17) 0.65006(13) 0.0264(5) Uani 1 1 d . . . . .
C32 C 0.48352(17) 0.09822(18) 0.83366(15) 0.0301(5) Uani 1 1 d . . . . .
H32A H 0.488449 0.162481 0.856379 0.045 Uiso 1 1 calc R U . . .
H32B H 0.543652 0.080014 0.819227 0.045 Uiso 1 1 calc R U . . .
H32C H 0.468024 0.054074 0.874805 0.045 Uiso 1 1 calc R U . . .
C13 C 0.46911(18) 0.14149(18) 0.51347(16) 0.0329(5) Uani 1 1 d . . . . .
H13A H 0.417780 0.123009 0.541186 0.049 Uiso 1 1 calc R U . . .
H13B H 0.489267 0.086486 0.485158 0.049 Uiso 1 1 calc R U . . .
H13C H 0.447221 0.191386 0.473208 0.049 Uiso 1 1 calc R U . . .
C14 C 0.58794(18) 0.10156(19) 0.64179(18) 0.0364(6) Uani 1 1 d . . . . .
H14A H 0.642048 0.125542 0.681277 0.055 Uiso 1 1 calc R U . . .
H14B H 0.606803 0.045596 0.613911 0.055 Uiso 1 1 calc R U . . .
H14C H 0.537489 0.084415 0.671032 0.055 Uiso 1 1 calc R U . . .
C28 C -0.05762(17) 0.31889(19) 0.58157(16) 0.0341(6) Uani 1 1 d . . . . .
H28 H -0.002870 0.363197 0.593577 0.041 Uiso 1 1 calc R U . . .
C11 C 0.55259(15) 0.17860(17) 0.57773(15) 0.0272(5) Uani 1 1 d . . . . .
C23 C -0.10207(17) 0.18058(19) 0.48305(16) 0.0337(6) Uani 1 1 d . . . . .
H23 H -0.164932 0.185511 0.491619 0.040 Uiso 1 1 calc R U . . .
C25 C 0.18105(16) 0.15633(17) 0.43713(15) 0.0286(5) Uani 1 1 d . . . . .
H25 H 0.223745 0.194806 0.479301 0.034 Uiso 1 1 calc R U . . .
C21 C 0.01075(18) 0.10397(18) 0.41602(16) 0.0316(5) Uani 1 1 d . . . . .
H21 H 0.024431 0.057092 0.378836 0.038 Uiso 1 1 calc R U . . .
C22 C -0.07992(18) 0.11264(19) 0.43031(16) 0.0349(6) Uani 1 1 d . . . . .
H22 H -0.127560 0.071085 0.403320 0.042 Uiso 1 1 calc R U . . .
C27 C 0.1837(2) 0.1986(2) 0.35268(18) 0.0408(6) Uani 1 1 d . . . . .
H27A H 0.139940 0.164171 0.310340 0.061 Uiso 1 1 calc R U . . .
H27B H 0.247615 0.193418 0.341451 0.061 Uiso 1 1 calc R U . . .
H27C H 0.165425 0.265420 0.352012 0.061 Uiso 1 1 calc R U . . .
C26 C 0.21721(19) 0.0545(2) 0.44355(18) 0.0390(6) Uani 1 1 d . . . . .
H26A H 0.217124 0.030260 0.499057 0.059 Uiso 1 1 calc R U . . .
H26B H 0.281420 0.052959 0.432729 0.059 Uiso 1 1 calc R U . . .
H26C H 0.176276 0.015093 0.402999 0.059 Uiso 1 1 calc R U . . .
C12 C 0.63326(19) 0.1992(2) 0.53193(19) 0.0415(7) Uani 1 1 d . . . . .
H12A H 0.613819 0.248747 0.490727 0.062 Uiso 1 1 calc R U . . .
H12B H 0.648767 0.141488 0.504482 0.062 Uiso 1 1 calc R U . . .
H12C H 0.688659 0.220536 0.571359 0.062 Uiso 1 1 calc R U . . .
C30 C -0.1431(2) 0.37609(19) 0.5414(2) 0.0430(7) Uani 1 1 d . . . . .
H30A H -0.132801 0.401453 0.488693 0.064 Uiso 1 1 calc R U . . .
H30B H -0.152835 0.428444 0.577758 0.064 Uiso 1 1 calc R U . . .
H30C H -0.198816 0.335212 0.531930 0.064 Uiso 1 1 calc R U . . .
C29 C -0.0717(3) 0.2769(3) 0.6631(2) 0.0604(9) Uani 1 1 d . . . . .
H29A H -0.122957 0.230642 0.652918 0.091 Uiso 1 1 calc R U . . .
H29B H -0.087520 0.327534 0.698609 0.091 Uiso 1 1 calc R U . . .
H29C H -0.013591 0.245648 0.690172 0.091 Uiso 1 1 calc R U . . .
C15 C 0.6008(2) 0.5288(2) 0.64636(17) 0.0421(5) Uani 1 1 d . . . . .
C16 C 0.6261(2) 0.5423(2) 0.56288(19) 0.0458(7) Uani 1 1 d . . . . .
H16A H 0.568457 0.548351 0.521155 0.069 Uiso 1 1 calc R U . . .
H16B H 0.662175 0.487522 0.549938 0.069 Uiso 1 1 calc R U . . .
H16C H 0.664059 0.599738 0.563228 0.069 Uiso 1 1 calc R U . . .
C17 C 0.7101(4) 0.5024(4) 0.6977(3) 0.0421(5) Uani 0.5 1 d . . P . .
H17 H 0.768762 0.470927 0.701784 0.051 Uiso 0.5 1 calc R U P . .
C18 C 0.5222(5) 0.6212(4) 0.6358(4) 0.0421(5) Uani 0.5 1 d . . P . .
H18 H 0.471534 0.656917 0.605681 0.051 Uiso 0.5 1 calc R U P . .
C33 C 0.6608(4) 0.5500(4) 0.7233(4) 0.0421(5) Uani 0.5 1 d . . P . .
C34 C 0.5729(4) 0.6076(4) 0.6881(4) 0.0421(5) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Al1 2.4422(7) . ?
Al1 O1 1.7687(15) . ?
Al1 C31 1.984(2) . ?
Al1 C32 1.966(2) . ?
O1 C6 1.350(2) . ?
N1 C1 1.326(3) . ?
N1 C4 1.487(3) . ?
N1 C2 1.378(3) . ?
N2 C1 1.334(3) . ?
N2 C19 1.447(3) . ?
N2 C3 1.385(3) . ?
C1 H1 0.9500 . ?
C5 C6 1.405(3) . ?
C5 C4 1.505(3) . ?
C5 C10 1.391(3) . ?
C6 C7 1.419(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C2 H2 0.9500 . ?
C2 C3 1.350(3) . ?
C19 C24 1.400(3) . ?
C19 C20 1.394(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.389(3) . ?
C3 H3 0.9500 . ?
C24 C28 1.519(4) . ?
C24 C23 1.397(4) . ?
C7 C8 1.398(3) . ?
C7 C11 1.536(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(3) . ?
C20 C25 1.520(3) . ?
C20 C21 1.395(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C9 C15 1.538(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C11 1.541(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C11 1.537(4) . ?
C28 H28 1.0000 . ?
C28 C30 1.521(4) . ?
C28 C29 1.521(4) . ?
C11 C12 1.536(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.375(4) . ?
C25 H25 1.0000 . ?
C25 C27 1.526(4) . ?
C25 C26 1.527(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(4) . ?
C22 H22 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C15 C16 1.506(4) . ?
C15 C17 1.689(7) . ?
C15 C18 1.718(7) . ?
C15 C33 1.429(6) . ?
C15 C34 1.408(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C33 1.121(8) . ?
C18 H18 0.9500 . ?
C18 C34 1.040(8) . ?
C33 C34 1.529(9) . ?

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 Br1 106.57(5) . . ?
O1 Al1 C31 110.44(9) . . ?
O1 Al1 C32 113.49(9) . . ?
C31 Al1 Br1 104.02(7) . . ?
C32 Al1 Br1 103.28(8) . . ?
C32 Al1 C31 117.67(11) . . ?
C6 O1 Al1 139.59(13) . . ?
C1 N1 C4 125.97(17) . . ?
C1 N1 C2 108.69(17) . . ?
C2 N1 C4 125.08(17) . . ?
C1 N2 C19 125.18(18) . . ?
C1 N2 C3 108.47(18) . . ?
C3 N2 C19 126.35(18) . . ?
N1 C1 N2 108.68(18) . . ?
N1 C1 H1 125.7 . . ?
N2 C1 H1 125.7 . . ?
C6 C5 C4 119.13(18) . . ?
C10 C5 C6 121.67(19) . . ?
C10 C5 C4 118.92(19) . . ?
O1 C6 C5 118.78(18) . . ?
O1 C6 C7 122.63(18) . . ?
C5 C6 C7 118.46(19) . . ?
N1 C4 C5 109.02(16) . . ?
N1 C4 H4A 109.9 . . ?
N1 C4 H4B 109.9 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N1 C2 H2 126.3 . . ?
C3 C2 N1 107.38(19) . . ?
C3 C2 H2 126.3 . . ?
C24 C19 N2 117.6(2) . . ?
C20 C19 N2 118.25(19) . . ?
C20 C19 C24 124.1(2) . . ?
C5 C10 H10 119.4 . . ?
C9 C10 C5 121.1(2) . . ?
C9 C10 H10 119.4 . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.77(19) . . ?
C2 C3 H3 126.6 . . ?
C19 C24 C28 122.0(2) . . ?
C23 C24 C19 116.3(2) . . ?
C23 C24 C28 121.6(2) . . ?
C6 C7 C11 121.96(19) . . ?
C8 C7 C6 117.40(19) . . ?
C8 C7 C11 120.59(19) . . ?
C7 C8 H8 117.7 . . ?
C9 C8 C7 124.6(2) . . ?
C9 C8 H8 117.7 . . ?
C19 C20 C25 122.5(2) . . ?
C19 C20 C21 116.7(2) . . ?
C21 C20 C25 120.7(2) . . ?
Al1 C31 H31A 109.5 . . ?
Al1 C31 H31B 109.5 . . ?
Al1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C10 C9 C8 116.5(2) . . ?
C10 C9 C15 122.4(2) . . ?
C8 C9 C15 121.1(2) . . ?
Al1 C32 H32A 109.5 . . ?
Al1 C32 H32B 109.5 . . ?
Al1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
C24 C28 H28 107.6 . . ?
C24 C28 C30 111.6(2) . . ?
C24 C28 C29 111.1(2) . . ?
C30 C28 H28 107.6 . . ?
C29 C28 H28 107.6 . . ?
C29 C28 C30 111.0(2) . . ?
C7 C11 C13 109.51(18) . . ?
C7 C11 C14 110.41(19) . . ?
C14 C11 C13 110.4(2) . . ?
C12 C11 C7 112.5(2) . . ?
C12 C11 C13 107.1(2) . . ?
C12 C11 C14 106.8(2) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.1(2) . . ?
C22 C23 H23 119.4 . . ?
C20 C25 H25 107.8 . . ?
C20 C25 C27 110.3(2) . . ?
C20 C25 C26 111.7(2) . . ?
C27 C25 H25 107.8 . . ?
C27 C25 C26 111.4(2) . . ?
C26 C25 H25 107.8 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 120.9(2) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C9 C15 C17 104.9(3) . . ?
C9 C15 C18 106.5(3) . . ?
C16 C15 C9 111.7(2) . . ?
C16 C15 C17 96.9(3) . . ?
C16 C15 C18 94.8(3) . . ?
C17 C15 C18 139.3(3) . . ?
C33 C15 C9 112.4(3) . . ?
C33 C15 C16 125.2(3) . . ?
C33 C15 C17 41.1(3) . . ?
C33 C15 C18 102.1(4) . . ?
C34 C15 C9 115.6(3) . . ?
C34 C15 C16 119.4(3) . . ?
C34 C15 C17 104.9(4) . . ?
C34 C15 C18 37.2(3) . . ?
C34 C15 C33 65.2(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17 151.5 . . ?
C33 C17 C15 56.9(4) . . ?
C33 C17 H17 151.5 . . ?
C15 C18 H18 152.5 . . ?
C34 C18 C15 55.0(5) . . ?
C34 C18 H18 152.5 . . ?
C15 C33 C34 56.7(3) . . ?
C17 C33 C15 82.0(5) . . ?
C17 C33 C34 135.9(6) . . ?
C15 C34 C33 58.1(4) . . ?
C18 C34 C15 87.8(5) . . ?
C18 C34 C33 145.1(7) . . ?

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
Br1 Al1 O1 C6 108.5(2) . . . . ?
Al1 O1 C6 C5 -89.4(2) . . . . ?
Al1 O1 C6 C7 94.8(3) . . . . ?
O1 C6 C7 C8 -179.56(19) . . . . ?
O1 C6 C7 C11 2.9(3) . . . . ?
N1 C2 C3 N2 -0.5(2) . . . . ?
N2 C19 C24 C28 0.3(3) . . . . ?
N2 C19 C24 C23 180.00(19) . . . . ?
N2 C19 C20 C25 -2.2(3) . . . . ?
N2 C19 C20 C21 -179.7(2) . . . . ?
C1 N1 C4 C5 109.8(2) . . . . ?
C1 N1 C2 C3 0.7(2) . . . . ?
C1 N2 C19 C24 91.7(3) . . . . ?
C1 N2 C19 C20 -89.8(3) . . . . ?
C1 N2 C3 C2 0.2(2) . . . . ?
C5 C6 C7 C8 4.7(3) . . . . ?
C5 C6 C7 C11 -172.84(19) . . . . ?
C5 C10 C9 C8 2.2(3) . . . . ?
C5 C10 C9 C15 -178.5(2) . . . . ?
C6 C5 C4 N1 -72.0(2) . . . . ?
C6 C5 C10 C9 0.4(3) . . . . ?
C6 C7 C8 C9 -2.2(3) . . . . ?
C6 C7 C11 C13 54.7(3) . . . . ?
C6 C7 C11 C14 -67.1(3) . . . . ?
C6 C7 C11 C12 173.7(2) . . . . ?
C4 N1 C1 N2 -174.98(17) . . . . ?
C4 N1 C2 C3 175.13(18) . . . . ?
C4 C5 C6 O1 -6.0(3) . . . . ?
C4 C5 C6 C7 169.91(18) . . . . ?
C4 C5 C10 C9 -173.45(19) . . . . ?
C2 N1 C1 N2 -0.6(2) . . . . ?
C2 N1 C4 C5 -63.7(2) . . . . ?
C19 N2 C1 N1 -179.61(18) . . . . ?
C19 N2 C3 C2 -179.96(19) . . . . ?
C19 C24 C28 C30 130.3(2) . . . . ?
C19 C24 C28 C29 -105.1(3) . . . . ?
C19 C24 C23 C22 -0.7(3) . . . . ?
C19 C20 C25 C27 -103.6(3) . . . . ?
C19 C20 C25 C26 132.0(2) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C10 C5 C6 O1 -179.85(18) . . . . ?
C10 C5 C6 C7 -3.9(3) . . . . ?
C10 C5 C4 N1 101.9(2) . . . . ?
C10 C9 C15 C16 -133.7(3) . . . . ?
C10 C9 C15 C17 122.4(3) . . . . ?
C10 C9 C15 C18 -31.5(4) . . . . ?
C10 C9 C15 C33 79.6(4) . . . . ?
C10 C9 C15 C34 7.4(5) . . . . ?
C3 N2 C1 N1 0.3(2) . . . . ?
C3 N2 C19 C24 -88.1(3) . . . . ?
C3 N2 C19 C20 90.3(3) . . . . ?
C24 C19 C20 C25 176.1(2) . . . . ?
C24 C19 C20 C21 -1.4(3) . . . . ?
C24 C23 C22 C21 -0.4(4) . . . . ?
C7 C8 C9 C10 -1.2(3) . . . . ?
C7 C8 C9 C15 179.4(2) . . . . ?
C8 C7 C11 C13 -122.7(2) . . . . ?
C8 C7 C11 C14 115.5(2) . . . . ?
C8 C7 C11 C12 -3.7(3) . . . . ?
C8 C9 C15 C16 45.6(4) . . . . ?
C8 C9 C15 C17 -58.3(3) . . . . ?
C8 C9 C15 C18 147.8(3) . . . . ?
C8 C9 C15 C33 -101.1(4) . . . . ?
C8 C9 C15 C34 -173.4(4) . . . . ?
C20 C19 C24 C28 -178.0(2) . . . . ?
C20 C19 C24 C23 1.7(3) . . . . ?
C20 C21 C22 C23 0.8(4) . . . . ?
C31 Al1 O1 C6 -139.1(2) . . . . ?
C9 C15 C17 C33 -107.1(4) . . . . ?
C9 C15 C18 C34 110.8(5) . . . . ?
C9 C15 C33 C17 87.2(4) . . . . ?
C9 C15 C33 C34 -109.0(4) . . . . ?
C9 C15 C34 C18 -83.7(5) . . . . ?
C9 C15 C34 C33 104.1(4) . . . . ?
C32 Al1 O1 C6 -4.5(2) . . . . ?
C28 C24 C23 C22 179.0(2) . . . . ?
C11 C7 C8 C9 175.3(2) . . . . ?
C23 C24 C28 C30 -49.3(3) . . . . ?
C23 C24 C28 C29 75.2(3) . . . . ?
C25 C20 C21 C22 -177.5(2) . . . . ?
C21 C20 C25 C27 73.8(3) . . . . ?
C21 C20 C25 C26 -50.6(3) . . . . ?
C15 C17 C33 C34 -19.5(6) . . . . ?
C15 C18 C34 C33 11.7(8) . . . . ?
C15 C33 C34 C18 -13.8(9) . . . . ?
C16 C15 C17 C33 138.2(4) . . . . ?
C16 C15 C18 C34 -134.9(5) . . . . ?
C16 C15 C33 C17 -54.2(5) . . . . ?
C16 C15 C33 C34 109.7(4) . . . . ?
C16 C15 C34 C18 54.2(5) . . . . ?
C16 C15 C34 C33 -118.0(4) . . . . ?
C17 C15 C18 C34 -28.4(7) . . . . ?
C17 C15 C33 C34 163.8(5) . . . . ?
C17 C15 C34 C18 161.3(4) . . . . ?
C17 C15 C34 C33 -10.9(3) . . . . ?
C17 C33 C34 C15 23.3(7) . . . . ?
C17 C33 C34 C18 9.6(14) . . . . ?
C18 C15 C17 C33 32.5(6) . . . . ?
C18 C15 C33 C17 -159.0(4) . . . . ?
C18 C15 C33 C34 4.8(3) . . . . ?
C18 C15 C34 C33 -172.2(5) . . . . ?
C33 C15 C18 C34 -7.3(5) . . . . ?
C33 C15 C34 C18 172.2(5) . . . . ?
C34 C15 C17 C33 15.1(5) . . . . ?
C34 C15 C33 C17 -163.8(5) . . . . ?

_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 1.579
_oxdiff_exptl_absorpt_empirical_full_min 0.636
####################################################################### 
# 
# 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_sg_318_auto_santu01
_database_code_depnum_ccdc_archive 'CCDC 2265707'
loop_
_audit_author_name
_audit_author_address
'Debabrata Mukherjee'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2023-05-26 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_audit_creation_date             2023-03-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H47 Al N2 O, 2(C6 H6)'
_chemical_formula_sum            'C44 H59 Al N2 O'
_chemical_formula_weight         658.91
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Al'
_chemical_oxdiff_usercomment     100K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.6770(2)
_cell_length_b                   12.1215(2)
_cell_length_c                   13.1408(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.944(2)
_cell_angle_gamma                90
_cell_volume                     1994.72(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15968
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      68.2500
_cell_measurement_theta_min      3.3730
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             716
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -6 -1 0.2498
5 6 -3 0.1654
2 0 -8 0.0459
-3 -1 8 0.0427
3 0 -8 0.0443
-4 0 8 0.0369
-4 -6 -2 0.2572
-6 0 6 0.0363
-8 0 4 0.0484
-8 2 0 0.0774
7 0 4 0.0392
-6 1 -5 0.0675
-7 -1 -2 0.0665
-5 -1 -6 0.0650
8 0 0 0.0338
4 0 7 0.0324

_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.8985 -6.1346 -0.8873 0.1050 0.4525 0.8855
5.4931 5.5905 -2.7819 -0.0070 -0.0433 -0.9990
2.2577 -0.1989 -8.4601 0.2117 0.8814 -0.4222
-2.9194 -0.6385 8.3146 -0.1967 -0.8171 0.5418
3.3565 0.0698 -8.2296 0.1117 0.8453 -0.5224
-3.6214 -0.4639 8.1292 -0.1075 -0.8117 0.5741
-4.2887 -6.3716 -1.6081 0.0680 0.5428 0.8371
-6.3456 -0.0148 6.3822 0.2770 -0.6717 0.6871
-7.8180 0.0638 3.8830 0.5551 -0.4277 0.7134
-7.8503 1.8729 -0.2605 0.8972 -0.1183 0.4256
6.7639 -0.0251 3.7105 -0.8483 -0.3512 -0.3963
-5.8844 1.3704 -4.7543 0.9089 0.3773 0.1777
-7.3141 -1.4153 -2.3799 0.7345 0.3031 0.6071
-4.5004 -1.4051 -6.1690 0.6622 0.6983 0.2718
8.1235 0.0730 0.0364 -0.7805 0.0215 -0.6248
3.9120 -0.3970 6.7694 -0.7584 -0.6499 -0.0493

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21499
_diffrn_reflns_point_group_measured_fraction_full 0.871
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.197
_diffrn_reflns_theta_min         3.405
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -19.00   0.50    0.55    --  -41.33 -62.00-111.00  182
  2  ω    -64.00  27.00   0.50    0.55    --  -41.33  62.00  26.00  182
  3  ω    -26.00  64.00   0.50    0.55    --   41.33 -62.00-111.00  180
  4  ω     19.00 110.00   0.50    0.55    --   41.33  62.00  26.00  182
  5  ω    -73.00 -14.00   0.50    2.18    --  -82.50  62.00  26.00  118
  6  ω     74.00 164.00   0.50    2.18    --   96.67  62.00  26.00  180
  7  ω     28.00  73.00   0.50    2.18    --   96.67 -62.00-111.00   90
  8  ω    -28.00  30.00   0.50    0.55    --  -41.33  21.00-150.00  116
  9  ω    -48.00  26.00   0.50    0.55    --  -41.33  43.00 120.00  148
 10  ω    -34.00  24.00   0.50    0.55    --   41.33 -11.00  90.00  116
 11  ω     41.00 100.00   0.50    0.55    --   41.33-138.00-180.00  118
 12  ω    -30.00  28.00   0.50    0.55    --   41.33 -21.00  60.00  116
 13  ω    -34.00  24.00   0.50    0.55    --   41.33 -11.00-150.00  116
 14  ω    -30.00  28.00   0.50    0.55    --   41.33 -21.00-180.00  116
 15  ω   -157.00 -83.00   0.50    2.18    --  -82.50 -96.00 -30.00  148
 16  ω   -151.00 -60.00   0.50    2.18    --  -82.50 -62.00-111.00  182
 17  ω     30.00  57.00   0.50    2.18    --   96.67 -50.00 -90.00   54
 18  ω     30.00 109.00   0.50    2.18    --   96.67-117.00 150.00  158
 19  ω    105.00 170.00   0.50    2.18    --   96.67  96.00 -60.00  130
 20  ω    105.00 170.00   0.50    2.18    --   96.67  96.00 -90.00  130
 21  ω     81.00 164.00   0.50    2.18    --   96.67 145.00 120.00  166
 22  ω     30.00  57.00   0.50    2.18    --   96.67 -50.00 -60.00   54
 23  ω     29.00  68.00   0.50    2.18    --   96.67 -59.00-180.00   78
 24  ω     82.00 167.00   0.50    2.18    --   96.67  25.00   0.00  170
 25  ω     83.00 164.00   0.50    2.18    --   96.67  33.00 -60.00  162
 26  ω     81.00 164.00   0.50    2.18    --   96.67 145.00-180.00  166
 27  ω     30.00  57.00   0.50    2.18    --   96.67 -50.00   0.00   54
 28  ω     28.00 105.00   0.50    2.18    --   96.67 -77.00 120.00  154
 29  ω     29.00  68.00   0.50    2.18    --   96.67 -59.00  60.00   78
 30  ω     30.00  57.00   0.50    2.18    --   96.67 -50.00-150.00   54
 31  ω     28.00 105.00   0.50    2.18    --   96.67 -77.00-120.00  154
 32  ω     29.00  83.00   0.50    2.18    --   96.67 -68.00 -60.00  108
 33  ω     82.00 167.00   0.50    2.18    --   96.67  25.00  90.00  170
 34  ω     30.00  57.00   0.50    2.18    --   96.67 -50.00 150.00   54
 35  ω   -110.00 -14.00   0.50    0.55    --  -41.33 -77.00   0.00  192
 36  ω   -110.00 -14.00   0.50    0.55    --  -41.33 -77.00-150.00  192
 37  ω   -110.00 -14.00   0.50    0.55    --  -41.33 -77.00 -30.00  192
 38  ω   -109.00 -18.00   0.50    0.55    --  -41.33 -65.00 150.00  182
 39  ω   -110.00 -14.00   0.50    0.55    --  -41.33 -77.00  60.00  192
 40  ω    -24.00  35.00   0.50    0.55    --  -41.33  11.00  30.00  118
 41  ω   -110.00 -14.00   0.50    0.55    --  -41.33 -77.00 120.00  192
 42  ω   -110.00 -14.00   0.50    0.55    --  -41.33 -77.00 -60.00  192
 43  ω     15.00 110.00   0.50    0.55    --   41.33  77.00  90.00  190
 44  ω     25.00 109.00   0.50    0.55    --   41.33  43.00-180.00  168
 45  ω     83.00 129.00   0.50    2.18    --   96.67  33.00 150.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0964504000
_diffrn_orient_matrix_UB_12      0.0674667000
_diffrn_orient_matrix_UB_13      -0.0523442000
_diffrn_orient_matrix_UB_21      0.0036601000
_diffrn_orient_matrix_UB_22      -0.0619732000
_diffrn_orient_matrix_UB_23      -0.1017526000
_diffrn_orient_matrix_UB_31      -0.0762617000
_diffrn_orient_matrix_UB_32      -0.0880314000
_diffrn_orient_matrix_UB_33      0.0316279000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.655
_reflns_Friedel_fraction_full    0.730
_reflns_Friedel_fraction_max     0.723
_reflns_number_gt                5880
_reflns_number_total             6326
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 2166 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6326
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.126
_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)+(0.0664P)²+0.1653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1202
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C20(H20), C22(H22), C8(H8), C00Q(H00Q), C00S(H00S),
 C00T(H00T), C00U(H00U), C7(H7), C00Y(H00Y), C00Z(H00Z), C011(H011), C6(H6),
 C016(H016), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C28(H28A,H28B,H28C), C11(H11A,H11B,H11C), C25(H25A,
 H25B,H25C), C24(H24A,H24B,H24C), C12(H12A,H12B,H12C), C26(H26A,H26B,H26C),
 C14(H14A,H14B,H14C)
;
_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
Al1 Al 0.59293(7) 0.37477(8) 0.71542(6) 0.0231(2) Uani 1 1 d . . . . .
O1 O 0.66710(16) 0.34344(18) 0.61546(15) 0.0249(5) Uani 1 1 d . . . . .
N2 N 0.48744(18) 0.5272(2) 0.54891(17) 0.0222(5) Uani 1 1 d . . . . .
N1 N 0.46091(19) 0.5947(2) 0.69312(18) 0.0212(5) Uani 1 1 d . . . . .
C1 C 0.5051(2) 0.5073(3) 0.6518(2) 0.0215(6) Uani 1 1 d . . . . .
C18 C 0.6977(2) 0.3799(3) 0.5279(2) 0.0229(6) Uani 1 1 d . . . . .
C4 C 0.4454(2) 0.6044(3) 0.7997(2) 0.0240(6) Uani 1 1 d . . . . .
C17 C 0.6249(2) 0.4356(2) 0.4549(2) 0.0226(6) Uani 1 1 d . . . . .
C3 C 0.4154(2) 0.6674(3) 0.6178(2) 0.0244(6) Uani 1 1 d . . . . .
H3 H 0.378806 0.733958 0.627926 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3547(2) 0.5534(3) 0.8272(2) 0.0277(7) Uani 1 1 d . . . . .
C2 C 0.4334(2) 0.6250(3) 0.5269(2) 0.0262(7) Uani 1 1 d . . . . .
H2 H 0.412791 0.656640 0.460669 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6117(2) 0.7251(3) 0.8326(2) 0.0270(7) Uani 1 1 d . . . . .
H13 H 0.629501 0.684667 0.771147 0.032 Uiso 1 1 calc R U . . .
C16 C 0.5100(2) 0.4471(3) 0.4709(2) 0.0236(6) Uani 1 1 d . . . . .
H16A H 0.467036 0.467873 0.404193 0.028 Uiso 1 1 calc R U . . .
H16B H 0.484733 0.373829 0.489981 0.028 Uiso 1 1 calc R U . . .
C27 C 0.8853(2) 0.2974(3) 0.5835(2) 0.0281(7) Uani 1 1 d . . . . .
C19 C 0.8015(2) 0.3577(3) 0.5057(2) 0.0238(6) Uani 1 1 d . . . . .
C20 C 0.8241(2) 0.3896(3) 0.4098(2) 0.0258(6) Uani 1 1 d . . . . .
H20 H 0.892893 0.372996 0.393803 0.031 Uiso 1 1 calc R U . . .
C21 C 0.7524(2) 0.4445(3) 0.3354(2) 0.0242(6) Uani 1 1 d . . . . .
C9 C 0.5176(2) 0.6672(3) 0.8676(2) 0.0255(6) Uani 1 1 d . . . . .
C15 C 0.7119(2) 0.7261(3) 0.9147(2) 0.0318(7) Uani 1 1 d . . . . .
H15A H 0.698037 0.769672 0.974081 0.048 Uiso 1 1 calc R U . . .
H15B H 0.771345 0.758900 0.885818 0.048 Uiso 1 1 calc R U . . .
H15C H 0.730218 0.650335 0.936802 0.048 Uiso 1 1 calc R U . . .
C10 C 0.2742(2) 0.4911(3) 0.7507(2) 0.0304(7) Uani 1 1 d . . . . .
H10 H 0.309869 0.471387 0.690395 0.037 Uiso 1 1 calc R U . . .
C30 C 0.9079(2) 0.3629(3) 0.6849(2) 0.0315(7) Uani 1 1 d . . . . .
H30A H 0.934258 0.436583 0.671164 0.047 Uiso 1 1 calc R U . . .
H30B H 0.961885 0.324169 0.733492 0.047 Uiso 1 1 calc R U . . .
H30C H 0.841951 0.369744 0.714694 0.047 Uiso 1 1 calc R U . . .
C23 C 0.7835(2) 0.4721(3) 0.2296(2) 0.0270(7) Uani 1 1 d . . . . .
C22 C 0.6530(2) 0.4684(3) 0.3610(2) 0.0235(6) Uani 1 1 d . . . . .
H22 H 0.602797 0.508029 0.313496 0.028 Uiso 1 1 calc R U . . .
C8 C 0.4960(3) 0.6785(3) 0.9680(2) 0.0319(7) Uani 1 1 d . . . . .
H8 H 0.543187 0.720196 1.016627 0.038 Uiso 1 1 calc R U . . .
C29 C 0.8462(3) 0.1815(3) 0.6045(2) 0.0314(7) Uani 1 1 d . . . . .
H29A H 0.779976 0.186761 0.634080 0.047 Uiso 1 1 calc R U . . .
H29B H 0.900716 0.143517 0.653126 0.047 Uiso 1 1 calc R U . . .
H29C H 0.832762 0.139924 0.539849 0.047 Uiso 1 1 calc R U . . .
C00Q C 0.0843(3) 0.6929(3) 0.0419(3) 0.0424(9) Uani 1 1 d . . . . .
H00Q H 0.088163 0.771130 0.045722 0.051 Uiso 1 1 calc R U . . .
C31 C 0.6836(3) 0.4217(3) 0.8435(2) 0.0338(8) Uani 1 1 d . . . . .
H31A H 0.724856 0.358523 0.874520 0.051 Uiso 1 1 calc R U . . .
H31B H 0.638501 0.450195 0.891704 0.051 Uiso 1 1 calc R U . . .
H31C H 0.732485 0.479714 0.827902 0.051 Uiso 1 1 calc R U . . .
C00S C 0.1503(3) 0.6295(3) 0.1118(3) 0.0359(8) Uani 1 1 d . . . . .
H00S H 0.199746 0.663792 0.164052 0.043 Uiso 1 1 calc R U . . .
C00T C 0.1241(3) 0.2997(3) 0.3008(3) 0.0368(8) Uani 1 1 d . . . . .
H00T H 0.077425 0.322038 0.240660 0.044 Uiso 1 1 calc R U . . .
C00U C 0.0060(3) 0.5289(3) -0.0395(3) 0.0395(9) Uani 1 1 d . . . . .
H00U H -0.043956 0.494430 -0.091135 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4071(3) 0.6298(3) 0.9978(2) 0.0372(8) Uani 1 1 d . . . . .
H7 H 0.393705 0.639009 1.066409 0.045 Uiso 1 1 calc R U . . .
C32 C 0.5018(3) 0.2461(3) 0.7286(3) 0.0323(7) Uani 1 1 d . . . . .
H32A H 0.449898 0.237773 0.665560 0.048 Uiso 1 1 calc R U . . .
H32B H 0.463838 0.256666 0.787446 0.048 Uiso 1 1 calc R U . . .
H32C H 0.546140 0.179642 0.739527 0.048 Uiso 1 1 calc R U . . .
C28 C 0.9924(3) 0.2849(4) 0.5439(3) 0.0380(8) Uani 1 1 d . . . . .
H28A H 0.982396 0.239295 0.481538 0.057 Uiso 1 1 calc R U . . .
H28B H 1.044306 0.249500 0.596945 0.057 Uiso 1 1 calc R U . . .
H28C H 1.018798 0.357831 0.527891 0.057 Uiso 1 1 calc R U . . .
C00Y C 0.1446(3) 0.5164(3) 0.1059(3) 0.0360(8) Uani 1 1 d . . . . .
H00Y H 0.190312 0.472755 0.154053 0.043 Uiso 1 1 calc R U . . .
C00Z C 0.0730(3) 0.4658(3) 0.0306(3) 0.0387(8) Uani 1 1 d . . . . .
H00Z H 0.069609 0.387617 0.026819 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2363(3) 0.3839(3) 0.7946(3) 0.0386(8) Uani 1 1 d . . . . .
H11A H 0.192382 0.401187 0.847690 0.058 Uiso 1 1 calc R U . . .
H11B H 0.298288 0.340224 0.825066 0.058 Uiso 1 1 calc R U . . .
H11C H 0.193812 0.341523 0.739275 0.058 Uiso 1 1 calc R U . . .
C011 C 0.1732(3) 0.3784(4) 0.3670(3) 0.0416(8) Uani 1 1 d . . . . .
H011 H 0.161101 0.454573 0.352780 0.050 Uiso 1 1 calc R U . . .
C25 C 0.8826(3) 0.5453(3) 0.2434(3) 0.0390(8) Uani 1 1 d . . . . .
H25A H 0.866791 0.615101 0.275588 0.059 Uiso 1 1 calc R U . . .
H25B H 0.903616 0.560217 0.176056 0.059 Uiso 1 1 calc R U . . .
H25C H 0.941122 0.507711 0.287549 0.059 Uiso 1 1 calc R U . . .
C24 C 0.6943(3) 0.5320(3) 0.1598(3) 0.0369(8) Uani 1 1 d . . . . .
H24A H 0.631343 0.484116 0.146430 0.055 Uiso 1 1 calc R U . . .
H24B H 0.718230 0.550541 0.094493 0.055 Uiso 1 1 calc R U . . .
H24C H 0.675830 0.599816 0.193645 0.055 Uiso 1 1 calc R U . . .
C12 C 0.1786(3) 0.5645(3) 0.7113(3) 0.0389(8) Uani 1 1 d . . . . .
H12A H 0.129266 0.524377 0.659469 0.058 Uiso 1 1 calc R U . . .
H12B H 0.203448 0.631352 0.680417 0.058 Uiso 1 1 calc R U . . .
H12C H 0.141875 0.584908 0.768921 0.058 Uiso 1 1 calc R U . . .
C6 C 0.3371(3) 0.5677(3) 0.9289(3) 0.0342(8) Uani 1 1 d . . . . .
H6 H 0.276683 0.534521 0.951042 0.041 Uiso 1 1 calc R U . . .
C016 C 0.0124(3) 0.6427(4) -0.0339(3) 0.0473(10) Uani 1 1 d . . . . .
H016 H -0.032883 0.686491 -0.082334 0.057 Uiso 1 1 calc R U . . .
C26 C 0.8073(3) 0.3644(3) 0.1761(2) 0.0386(8) Uani 1 1 d . . . . .
H26A H 0.867640 0.326818 0.217481 0.058 Uiso 1 1 calc R U . . .
H26B H 0.825094 0.381141 0.107774 0.058 Uiso 1 1 calc R U . . .
H26C H 0.744233 0.316597 0.168779 0.058 Uiso 1 1 calc R U . . .
C14 C 0.5814(3) 0.8425(3) 0.7994(3) 0.0419(9) Uani 1 1 d . . . . .
H14A H 0.517119 0.841406 0.747296 0.063 Uiso 1 1 calc R U . . .
H14B H 0.640195 0.876587 0.770394 0.063 Uiso 1 1 calc R U . . .
H14C H 0.567413 0.885157 0.859268 0.063 Uiso 1 1 calc R U . . .
C019 C 0.1411(3) 0.1900(4) 0.3200(3) 0.0463(9) Uani 1 1 d . . . . .
H019 H 0.106327 0.136615 0.273532 0.056 Uiso 1 1 calc R U . . .
C01A C 0.2410(3) 0.3448(5) 0.4554(3) 0.0556(13) Uani 1 1 d . . . . .
H01A H 0.275501 0.397674 0.502656 0.067 Uiso 1 1 calc R U . . .
C01B C 0.2080(4) 0.1570(4) 0.4058(4) 0.0634(13) Uani 1 1 d . . . . .
H01B H 0.220178 0.080585 0.418591 0.076 Uiso 1 1 calc R U . . .
C01C C 0.2573(4) 0.2324(5) 0.4731(4) 0.0669(15) Uani 1 1 d . . . . .
H01C H 0.303379 0.208336 0.532923 0.080 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.771(2) . ?
Al1 C1 2.057(3) . ?
Al1 C31 1.968(3) . ?
Al1 C32 1.965(4) . ?
O1 C18 1.344(3) . ?
N2 C1 1.357(4) . ?
N2 C2 1.378(4) . ?
N2 C16 1.471(4) . ?
N1 C1 1.351(4) . ?
N1 C4 1.450(3) . ?
N1 C3 1.383(4) . ?
C18 C17 1.398(4) . ?
C18 C19 1.417(4) . ?
C4 C5 1.401(4) . ?
C4 C9 1.400(4) . ?
C17 C16 1.510(4) . ?
C17 C22 1.394(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.352(4) . ?
C5 C10 1.518(4) . ?
C5 C6 1.399(4) . ?
C2 H2 0.9500 . ?
C13 H13 1.0000 . ?
C13 C9 1.516(4) . ?
C13 C15 1.534(4) . ?
C13 C14 1.520(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C27 C19 1.540(4) . ?
C27 C30 1.539(4) . ?
C27 C29 1.529(5) . ?
C27 C28 1.535(4) . ?
C19 C20 1.391(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(4) . ?
C21 C23 1.541(4) . ?
C21 C22 1.384(4) . ?
C9 C8 1.395(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.530(5) . ?
C10 C12 1.527(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C23 C25 1.525(5) . ?
C23 C24 1.525(5) . ?
C23 C26 1.535(5) . ?
C22 H22 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.382(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.378(5) . ?
C00Q C016 1.383(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C00S H00S 0.9500 . ?
C00S C00Y 1.374(6) . ?
C00T H00T 0.9500 . ?
C00T C011 1.373(5) . ?
C00T C019 1.365(5) . ?
C00U H00U 0.9500 . ?
C00U C00Z 1.382(5) . ?
C00U C016 1.382(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.386(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.379(5) . ?
C00Z H00Z 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C011 H011 0.9500 . ?
C011 C01A 1.394(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C6 H6 0.9500 . ?
C016 H016 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C019 H019 0.9500 . ?
C019 C01B 1.360(6) . ?
C01A H01A 0.9500 . ?
C01A C01C 1.392(8) . ?
C01B H01B 0.9500 . ?
C01B C01C 1.355(8) . ?
C01C H01C 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 C1 100.49(11) . . ?
O1 Al1 C31 112.90(13) . . ?
O1 Al1 C32 106.42(13) . . ?
C31 Al1 C1 109.21(14) . . ?
C32 Al1 C1 111.57(14) . . ?
C32 Al1 C31 115.27(15) . . ?
C18 O1 Al1 145.2(2) . . ?
C1 N2 C2 111.2(3) . . ?
C1 N2 C16 123.9(3) . . ?
C2 N2 C16 124.5(2) . . ?
C1 N1 C4 125.4(2) . . ?
C1 N1 C3 111.4(2) . . ?
C3 N1 C4 122.4(2) . . ?
N2 C1 Al1 122.6(2) . . ?
N1 C1 Al1 132.9(2) . . ?
N1 C1 N2 104.3(3) . . ?
O1 C18 C17 119.9(2) . . ?
O1 C18 C19 121.0(3) . . ?
C17 C18 C19 119.0(2) . . ?
C5 C4 N1 117.0(3) . . ?
C9 C4 N1 119.1(3) . . ?
C9 C4 C5 123.9(3) . . ?
C18 C17 C16 119.8(2) . . ?
C22 C17 C18 120.9(3) . . ?
C22 C17 C16 118.8(3) . . ?
N1 C3 H3 126.8 . . ?
C2 C3 N1 106.3(3) . . ?
C2 C3 H3 126.8 . . ?
C4 C5 C10 122.8(3) . . ?
C6 C5 C4 116.8(3) . . ?
C6 C5 C10 120.3(3) . . ?
N2 C2 H2 126.6 . . ?
C3 C2 N2 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
C9 C13 H13 107.8 . . ?
C9 C13 C15 113.3(3) . . ?
C9 C13 C14 110.2(3) . . ?
C15 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C14 C13 C15 109.8(3) . . ?
N2 C16 C17 117.0(2) . . ?
N2 C16 H16A 108.0 . . ?
N2 C16 H16B 108.0 . . ?
C17 C16 H16A 108.0 . . ?
C17 C16 H16B 108.0 . . ?
H16A C16 H16B 107.3 . . ?
C30 C27 C19 110.2(3) . . ?
C29 C27 C19 110.3(3) . . ?
C29 C27 C30 109.9(3) . . ?
C29 C27 C28 107.4(3) . . ?
C28 C27 C19 112.1(3) . . ?
C28 C27 C30 106.8(3) . . ?
C18 C19 C27 121.3(2) . . ?
C20 C19 C18 117.6(3) . . ?
C20 C19 C27 121.1(3) . . ?
C19 C20 H20 117.8 . . ?
C19 C20 C21 124.3(3) . . ?
C21 C20 H20 117.8 . . ?
C20 C21 C23 120.4(3) . . ?
C22 C21 C20 116.6(3) . . ?
C22 C21 C23 123.0(3) . . ?
C4 C9 C13 121.7(3) . . ?
C8 C9 C4 116.8(3) . . ?
C8 C9 C13 121.4(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 . . ?
C5 C10 H10 107.7 . . ?
C5 C10 C11 113.0(3) . . ?
C5 C10 C12 110.5(3) . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C12 C10 C11 110.1(3) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C23 C21 109.9(3) . . ?
C25 C23 C26 109.5(3) . . ?
C24 C23 C21 112.1(2) . . ?
C24 C23 C25 108.4(3) . . ?
C24 C23 C26 108.0(3) . . ?
C26 C23 C21 108.9(3) . . ?
C17 C22 H22 119.2 . . ?
C21 C22 C17 121.5(3) . . ?
C21 C22 H22 119.2 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 120.9(3) . . ?
C7 C8 H8 119.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C00S C00Q H00Q 120.0 . . ?
C00S C00Q C016 119.9(4) . . ?
C016 C00Q H00Q 120.0 . . ?
Al1 C31 H31A 109.5 . . ?
Al1 C31 H31B 109.5 . . ?
Al1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C00Q C00S H00S 120.1 . . ?
C00Y C00S C00Q 119.8(4) . . ?
C00Y C00S H00S 120.1 . . ?
C011 C00T H00T 119.5 . . ?
C019 C00T H00T 119.5 . . ?
C019 C00T C011 121.1(4) . . ?
C00Z C00U H00U 120.3 . . ?
C016 C00U H00U 120.3 . . ?
C016 C00U C00Z 119.5(4) . . ?
C8 C7 H7 119.5 . . ?
C8 C7 C6 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
Al1 C32 H32A 109.5 . . ?
Al1 C32 H32B 109.5 . . ?
Al1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C00S C00Y H00Y 119.7 . . ?
C00S C00Y C00Z 120.5(3) . . ?
C00Z C00Y H00Y 119.7 . . ?
C00U C00Z H00Z 120.0 . . ?
C00Y C00Z C00U 120.0(4) . . ?
C00Y C00Z H00Z 120.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C00T C011 H011 120.5 . . ?
C00T C011 C01A 119.0(4) . . ?
C01A C011 H011 120.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 H6 119.7 . . ?
C00Q C016 H016 119.9 . . ?
C00U C016 C00Q 120.3(4) . . ?
C00U C016 H016 119.9 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 . . ?
C00T C019 H019 120.0 . . ?
C01B C019 C00T 120.0(4) . . ?
C01B C019 H019 120.0 . . ?
C011 C01A H01A 120.6 . . ?
C01C C01A C011 118.7(4) . . ?
C01C C01A H01A 120.6 . . ?
C019 C01B H01B 119.8 . . ?
C01C C01B C019 120.5(4) . . ?
C01C C01B H01B 119.8 . . ?
C01A C01C H01C 119.7 . . ?
C01B C01C C01A 120.7(4) . . ?
C01B C01C H01C 119.7 . . ?

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 C18 C17 -40.9(5) . . . . ?
Al1 O1 C18 C19 142.4(3) . . . . ?
O1 C18 C17 C16 -4.6(4) . . . . ?
O1 C18 C17 C22 -176.2(3) . . . . ?
O1 C18 C19 C27 -3.7(5) . . . . ?
O1 C18 C19 C20 174.4(3) . . . . ?
N1 C4 C5 C10 -0.5(5) . . . . ?
N1 C4 C5 C6 -176.9(3) . . . . ?
N1 C4 C9 C13 -0.1(4) . . . . ?
N1 C4 C9 C8 176.9(3) . . . . ?
N1 C3 C2 N2 1.0(3) . . . . ?
C1 Al1 O1 C18 14.2(3) . . . . ?
C1 N2 C2 C3 -0.7(3) . . . . ?
C1 N2 C16 C17 -78.8(4) . . . . ?
C1 N1 C4 C5 -82.4(4) . . . . ?
C1 N1 C4 C9 100.5(4) . . . . ?
C1 N1 C3 C2 -1.0(3) . . . . ?
C18 C17 C16 N2 74.5(4) . . . . ?
C18 C17 C22 C21 1.8(5) . . . . ?
C18 C19 C20 C21 1.8(5) . . . . ?
C4 N1 C1 Al1 -14.5(4) . . . . ?
C4 N1 C1 N2 170.5(3) . . . . ?
C4 N1 C3 C2 -171.4(3) . . . . ?
C4 C5 C10 C11 138.4(3) . . . . ?
C4 C5 C10 C12 -97.7(4) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C4 C9 C8 C7 -0.2(5) . . . . ?
C17 C18 C19 C27 179.6(3) . . . . ?
C17 C18 C19 C20 -2.3(4) . . . . ?
C3 N1 C1 Al1 175.5(2) . . . . ?
C3 N1 C1 N2 0.6(3) . . . . ?
C3 N1 C4 C5 86.6(4) . . . . ?
C3 N1 C4 C9 -90.6(4) . . . . ?
C5 C4 C9 C13 -177.1(3) . . . . ?
C5 C4 C9 C8 -0.1(5) . . . . ?
C2 N2 C1 Al1 -175.5(2) . . . . ?
C2 N2 C1 N1 0.1(3) . . . . ?
C2 N2 C16 C17 110.0(3) . . . . ?
C13 C9 C8 C7 176.8(3) . . . . ?
C16 N2 C1 Al1 12.3(4) . . . . ?
C16 N2 C1 N1 -172.1(2) . . . . ?
C16 N2 C2 C3 171.4(3) . . . . ?
C16 C17 C22 C21 -169.9(3) . . . . ?
C27 C19 C20 C21 180.0(3) . . . . ?
C19 C18 C17 C16 172.1(3) . . . . ?
C19 C18 C17 C22 0.6(4) . . . . ?
C19 C20 C21 C23 -177.5(3) . . . . ?
C19 C20 C21 C22 0.4(5) . . . . ?
C20 C21 C23 C25 -59.4(4) . . . . ?
C20 C21 C23 C24 -180.0(3) . . . . ?
C20 C21 C23 C26 60.6(4) . . . . ?
C20 C21 C22 C17 -2.3(5) . . . . ?
C9 C4 C5 C10 176.5(3) . . . . ?
C9 C4 C5 C6 0.1(5) . . . . ?
C9 C8 C7 C6 0.5(6) . . . . ?
C15 C13 C9 C4 -144.1(3) . . . . ?
C15 C13 C9 C8 39.0(4) . . . . ?
C10 C5 C6 C7 -176.3(3) . . . . ?
C30 C27 C19 C18 -59.9(4) . . . . ?
C30 C27 C19 C20 122.0(3) . . . . ?
C23 C21 C22 C17 175.6(3) . . . . ?
C22 C17 C16 N2 -113.7(3) . . . . ?
C22 C21 C23 C25 122.8(3) . . . . ?
C22 C21 C23 C24 2.2(4) . . . . ?
C22 C21 C23 C26 -117.3(3) . . . . ?
C8 C7 C6 C5 -0.4(6) . . . . ?
C29 C27 C19 C18 61.6(4) . . . . ?
C29 C27 C19 C20 -116.5(3) . . . . ?
C00Q C00S C00Y C00Z -0.2(6) . . . . ?
C31 Al1 O1 C18 -102.0(3) . . . . ?
C00S C00Q C016 C00U 0.3(6) . . . . ?
C00S C00Y C00Z C00U -0.2(5) . . . . ?
C00T C011 C01A C01C 0.5(5) . . . . ?
C00T C019 C01B C01C 0.6(7) . . . . ?
C32 Al1 O1 C18 130.6(3) . . . . ?
C28 C27 C19 C18 -178.7(3) . . . . ?
C28 C27 C19 C20 3.1(4) . . . . ?
C00Z C00U C016 C00Q -0.7(6) . . . . ?
C011 C00T C019 C01B -0.2(6) . . . . ?
C011 C01A C01C C01B -0.1(7) . . . . ?
C6 C5 C10 C11 -45.3(4) . . . . ?
C6 C5 C10 C12 78.5(4) . . . . ?
C016 C00Q C00S C00Y 0.1(6) . . . . ?
C016 C00U C00Z C00Y 0.6(6) . . . . ?
C14 C13 C9 C4 92.5(4) . . . . ?
C14 C13 C9 C8 -84.4(4) . . . . ?
C019 C00T C011 C01A -0.3(5) . . . . ?
C019 C01B C01C C01A -0.4(7) . . . . ?

_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 1.652
_oxdiff_exptl_absorpt_empirical_full_min 0.600
