# 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_FO6947_2a
_database_code_depnum_ccdc_archive 'CCDC 2079198'
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H66 Al2 N4, 2(C6 D6)'
_chemical_formula_sum            'C50 H66 Al2 D12 N4'
_chemical_formula_weight         801.19

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'
D D 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.8556(4)
_cell_length_b                   11.7894(4)
_cell_length_c                   11.8812(5)
_cell_angle_alpha                62.401(4)
_cell_angle_beta                 66.258(4)
_cell_angle_gamma                67.286(3)
_cell_volume                     1195.58(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    17455
_cell_measurement_theta_min      4.366
_cell_measurement_theta_max      73.526

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_F_000             432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    0.809
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17455
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.366
_diffrn_reflns_theta_max         73.526
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4712
_reflns_number_gt                4160
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0611P)²+0.3432P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4712
_refine_ls_number_parameters     276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1150
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.48934(4) 0.55302(4) 0.87410(4) 0.01831(16) Uani 0.892(2) 1 d . . P A 1
H1AL H 0.5087(19) 0.6026(18) 0.9706(19) 0.028(5) Uiso 0.892(2) 1 d . . P A 1
H2AL H 0.341(2) 0.575(2) 0.882(2) 0.042(6) Uiso 0.892(2) 1 d . . P A 1
Al1A Al 0.5784(4) 0.5649(4) 0.8805(4) 0.0268(14) Uani 0.108(2) 1 d . . P A 2
H1AA H 0.707(9) 0.5671(4) 0.926(3) 0.032 Uiso 0.108(2) 1 calc R U P A 2
H1AB H 0.437(10) 0.533(2) 1.012(9) 0.032 Uiso 0.108(2) 1 calc R U P A 2
N1 N 0.63694(11) 0.46378(10) 0.77615(11) 0.0198(2) Uani 1 1 d . . . . .
N2 N 0.53294(11) 0.72781(10) 0.70980(11) 0.0228(3) Uani 1 1 d . . . . .
C1 C 0.69627(15) 0.54328(13) 0.64079(14) 0.0285(3) Uani 1 1 d . . . . .
H1A H 0.648049 0.551112 0.581398 0.034 Uiso 1 1 calc R U . . .
H1B H 0.796014 0.501858 0.610811 0.034 Uiso 1 1 calc R U . . .
C2 C 0.67804(15) 0.67819(13) 0.63858(15) 0.0316(3) Uani 1 1 d . . . . .
H2A H 0.743252 0.672414 0.681108 0.038 Uiso 1 1 calc R U . A 2
H2B H 0.699491 0.740480 0.546047 0.038 Uiso 1 1 calc R U . A 2
C3 C 0.68876(12) 0.32512(12) 0.80754(12) 0.0191(3) Uani 1 1 d . . . . .
C4 C 0.82317(13) 0.26211(12) 0.82718(13) 0.0216(3) Uani 1 1 d . . . . .
C5 C 0.87143(14) 0.12566(13) 0.85988(14) 0.0260(3) Uani 1 1 d . . . . .
H5 H 0.961289 0.083232 0.873400 0.031 Uiso 1 1 calc R U . . .
C6 C 0.79136(15) 0.05072(13) 0.87307(15) 0.0287(3) Uani 1 1 d . . . . .
H6 H 0.825643 -0.042178 0.896105 0.034 Uiso 1 1 calc R U . . .
C7 C 0.66085(14) 0.11246(13) 0.85238(14) 0.0260(3) Uani 1 1 d . . . . .
H7 H 0.605899 0.061079 0.861321 0.031 Uiso 1 1 calc R U . . .
C8 C 0.60837(13) 0.24900(12) 0.81859(13) 0.0214(3) Uani 1 1 d . . . . .
C9 C 0.91676(13) 0.33845(13) 0.81321(15) 0.0263(3) Uani 1 1 d . . . . .
H9 H 0.863904 0.432957 0.794771 0.032 Uiso 1 1 calc R U . . .
C10 C 0.95784(16) 0.28861(18) 0.94000(18) 0.0387(4) Uani 1 1 d . . . . .
H10A H 0.873991 0.291469 1.013873 0.058 Uiso 1 1 calc R U . . .
H10B H 1.011407 0.344833 0.929968 0.058 Uiso 1 1 calc R U . . .
H10C H 1.014488 0.197534 0.957533 0.058 Uiso 1 1 calc R U . . .
C11 C 1.04695(16) 0.33283(17) 0.69645(18) 0.0384(4) Uani 1 1 d . . . . .
H11A H 1.105514 0.242421 0.716204 0.058 Uiso 1 1 calc R U . . .
H11B H 1.099056 0.392534 0.681810 0.058 Uiso 1 1 calc R U . . .
H11C H 1.019328 0.359955 0.616865 0.058 Uiso 1 1 calc R U . . .
C12 C 0.46733(14) 0.31181(13) 0.79014(14) 0.0258(3) Uani 1 1 d . . . . .
H12 H 0.448823 0.409410 0.763567 0.031 Uiso 1 1 calc R U . . .
C13 C 0.35127(16) 0.26491(19) 0.91171(18) 0.0419(4) Uani 1 1 d . . . . .
H13A H 0.368476 0.168852 0.941874 0.063 Uiso 1 1 calc R U . . .
H13B H 0.262371 0.307270 0.889571 0.063 Uiso 1 1 calc R U . . .
H13C H 0.348154 0.288398 0.982041 0.063 Uiso 1 1 calc R U . . .
C14 C 0.46717(19) 0.2864(2) 0.67524(19) 0.0459(4) Uani 1 1 d . . . . .
H14A H 0.540923 0.319365 0.597184 0.069 Uiso 1 1 calc R U . . .
H14B H 0.377152 0.332239 0.655600 0.069 Uiso 1 1 calc R U . . .
H14C H 0.483343 0.191357 0.699230 0.069 Uiso 1 1 calc R U . . .
C15 C 0.52761(17) 0.83789(14) 0.74088(16) 0.0341(3) Uani 1 1 d . . . . .
H15A H 0.567106 0.905562 0.658587 0.041 Uiso 1 1 calc R U . . .
H15B H 0.585473 0.804255 0.801617 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3803(2) 0.90131(15) 0.80418(17) 0.0453(5) Uani 1 1 d . . . . .
H16A H 0.341988 0.835010 0.888724 0.054 Uiso 1 1 calc R U . . .
H16B H 0.381464 0.974010 0.823467 0.054 Uiso 1 1 calc R U . . .
C17 C 0.28910(18) 0.95464(15) 0.71439(19) 0.0484(5) Uani 1 1 d . . . . .
H17A H 0.321166 1.027887 0.633931 0.058 Uiso 1 1 calc R U . . .
H17B H 0.192426 0.989905 0.759782 0.058 Uiso 1 1 calc R U . . .
C18 C 0.29339(17) 0.84593(16) 0.67579(19) 0.0433(4) Uani 1 1 d . . . . .
H18A H 0.245810 0.780704 0.754046 0.052 Uiso 1 1 calc R U . . .
H18B H 0.242980 0.884995 0.607838 0.052 Uiso 1 1 calc R U . . .
C19 C 0.44105(16) 0.77660(14) 0.62252(16) 0.0332(3) Uani 1 1 d . . . . .
H19A H 0.439238 0.700636 0.608827 0.040 Uiso 1 1 calc R U . . .
H19B H 0.481895 0.838313 0.535323 0.040 Uiso 1 1 calc R U . . .
C20 C 0.1561(2) 0.64237(19) 0.6199(2) 0.0547(5) Uani 1 1 d . . . . .
D20 D 0.239386 0.576067 0.607848 0.066 Uiso 1 1 calc R U . . .
C21 C 0.0779(3) 0.6391(2) 0.7457(2) 0.0573(5) Uani 1 1 d . . . . .
D21 D 0.106258 0.570301 0.820485 0.069 Uiso 1 1 calc R U . . .
C22 C -0.0422(2) 0.7370(2) 0.7615(2) 0.0566(6) Uani 1 1 d . . . . .
D22 D -0.097107 0.735290 0.847707 0.068 Uiso 1 1 calc R U . . .
C23 C -0.08212(19) 0.8364(2) 0.6536(3) 0.0576(6) Uani 1 1 d . . . . .
D23 D -0.163642 0.904554 0.664939 0.069 Uiso 1 1 calc R U . . .
C24 C -0.0048(2) 0.8380(2) 0.5288(2) 0.0526(5) Uani 1 1 d . . . . .
D24 D -0.033960 0.906322 0.454207 0.063 Uiso 1 1 calc R U . . .
C25 C 0.1136(2) 0.7417(2) 0.51190(19) 0.0498(5) Uani 1 1 d . . . . .
D25 D 0.166863 0.743098 0.425492 0.060 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 N1 1.8330(11) . ?
Al1 N2 2.1361(11) . ?
Al1 Al1 2.7267(9) 2_667 ?
Al1 H1AL 1.61(2) . ?
Al1 H2AL 1.50(2) . ?
Al1 H1AB 1.58(6) 2_667 ?
Al1A N1 1.874(4) . ?
Al1A N2 2.123(4) . ?
Al1A C2 2.504(4) . ?
Al1A Al1A 2.720(8) 2_667 ?
Al1A H1AA 1.71(12) . ?
Al1A H1AB 1.71(12) . ?
Al1A H1AB 1.27(9) 2_667 ?
N1 C3 1.4219(15) . ?
N1 C1 1.4544(17) . ?
N2 C15 1.4808(18) . ?
N2 C2 1.4877(17) . ?
N2 C19 1.4961(19) . ?
C1 C2 1.514(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.4098(19) . ?
C3 C4 1.4183(17) . ?
C4 C5 1.3954(18) . ?
C4 C9 1.5172(19) . ?
C5 C6 1.384(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.3979(18) . ?
C7 H7 0.9500 . ?
C8 C12 1.5218(18) . ?
C9 C10 1.527(2) . ?
C9 C11 1.536(2) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.521(2) . ?
C12 C14 1.528(2) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.520(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.504(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.529(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.513(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C25 1.378(3) . ?
C20 C21 1.380(3) . ?
C20 D20 0.9500 . ?
C21 C22 1.381(3) . ?
C21 D21 0.9500 . ?
C22 C23 1.367(3) . ?
C22 D22 0.9500 . ?
C23 C24 1.374(3) . ?
C23 D23 0.9500 . ?
C24 C25 1.363(3) . ?
C24 D24 0.9500 . ?
C25 D25 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
N1 Al1 N2 85.54(5) . . ?
N1 Al1 Al1 108.98(4) . 2_667 ?
N2 Al1 Al1 133.05(4) . 2_667 ?
N1 Al1 H1AL 122.0(7) . . ?
N2 Al1 H1AL 90.7(7) . . ?
Al1 Al1 H1AL 43.3(7) 2_667 . ?
N1 Al1 H2AL 123.6(9) . . ?
N2 Al1 H2AL 99.2(8) . . ?
Al1 Al1 H2AL 107.6(9) 2_667 . ?
H1AL Al1 H2AL 114.1(11) . . ?
N1 Al1 H1AB 85.9(6) . 2_667 ?
N2 Al1 H1AB 128(2) . 2_667 ?
Al1 Al1 H1AB 23.8(10) 2_667 2_667 ?
H1AL Al1 H1AB 52.7(12) . 2_667 ?
H2AL Al1 H1AB 128(2) . 2_667 ?
N1 Al1A N2 84.90(17) . . ?
N1 Al1A C2 64.33(13) . . ?
N2 Al1A C2 36.34(8) . . ?
N1 Al1A Al1A 106.9(2) . 2_667 ?
N2 Al1A Al1A 134.4(3) . 2_667 ?
C2 Al1A Al1A 164.5(3) . 2_667 ?
N1 Al1A H1AA 114.5 . . ?
N2 Al1A H1AA 114.5 . . ?
C2 Al1A H1AA 94.8 . . ?
Al1A Al1A H1AA 100.5 2_667 . ?
N1 Al1A H1AB 114.5 . . ?
N2 Al1A H1AB 114.5 . . ?
C2 Al1A H1AB 149.2 . . ?
Al1A Al1A H1AB 20.4 2_667 . ?
H1AA Al1A H1AB 111.6 . . ?
N1 Al1A H1AB 93.8(4) . 2_667 ?
N2 Al1A H1AB 160.2(5) . 2_667 ?
C2 Al1A H1AB 155.5(4) . 2_667 ?
Al1A Al1A H1AB 28.0(2) 2_667 2_667 ?
H1AA Al1A H1AB 84.1 . 2_667 ?
H1AB Al1A H1AB 48.4 . 2_667 ?
C3 N1 C1 114.58(10) . . ?
C3 N1 Al1 128.54(8) . . ?
C1 N1 Al1 116.15(8) . . ?
C3 N1 Al1A 130.54(15) . . ?
C1 N1 Al1A 107.86(14) . . ?
C15 N2 C2 108.95(12) . . ?
C15 N2 C19 109.53(11) . . ?
C2 N2 C19 108.80(12) . . ?
C15 N2 Al1A 100.35(14) . . ?
C2 N2 Al1A 85.89(13) . . ?
C19 N2 Al1A 139.29(15) . . ?
C15 N2 Al1 116.51(9) . . ?
C2 N2 Al1 101.99(8) . . ?
C19 N2 Al1 110.61(9) . . ?
N1 C1 C2 107.28(11) . . ?
N1 C1 H1A 110.3 . . ?
C2 C1 H1A 110.3 . . ?
N1 C1 H1B 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
N2 C2 C1 110.09(11) . . ?
N2 C2 Al1A 57.77(11) . . ?
C1 C2 Al1A 80.42(12) . . ?
N2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
Al1A C2 H2A 75.1 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
Al1A C2 H2B 166.8 . . ?
H2A C2 H2B 108.2 . . ?
C8 C3 C4 119.30(11) . . ?
C8 C3 N1 120.76(11) . . ?
C4 C3 N1 119.94(12) . . ?
C5 C4 C3 119.13(12) . . ?
C5 C4 C9 118.78(12) . . ?
C3 C4 C9 122.09(11) . . ?
C6 C5 C4 121.50(12) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 119.35(12) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C8 121.24(13) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C3 119.46(12) . . ?
C7 C8 C12 118.67(12) . . ?
C3 C8 C12 121.84(11) . . ?
C4 C9 C10 111.75(12) . . ?
C4 C9 C11 111.03(12) . . ?
C10 C9 C11 110.28(12) . . ?
C4 C9 H9 107.9 . . ?
C10 C9 H9 107.9 . . ?
C11 C9 H9 107.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C8 111.85(12) . . ?
C13 C12 C14 110.60(14) . . ?
C8 C12 C14 111.16(12) . . ?
C13 C12 H12 107.7 . . ?
C8 C12 H12 107.7 . . ?
C14 C12 H12 107.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 112.11(13) . . ?
N2 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N2 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 110.85(14) . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C16 C17 C18 110.40(13) . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 111.46(15) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
N2 C19 C18 114.34(14) . . ?
N2 C19 H19A 108.7 . . ?
C18 C19 H19A 108.7 . . ?
N2 C19 H19B 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C25 C20 C21 120.06(19) . . ?
C25 C20 D20 120.0 . . ?
C21 C20 D20 120.0 . . ?
C20 C21 C22 119.3(2) . . ?
C20 C21 D21 120.4 . . ?
C22 C21 D21 120.4 . . ?
C23 C22 C21 120.18(19) . . ?
C23 C22 D22 119.9 . . ?
C21 C22 D22 119.9 . . ?
C22 C23 C24 120.25(19) . . ?
C22 C23 D23 119.9 . . ?
C24 C23 D23 119.9 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 D24 119.9 . . ?
C23 C24 D24 119.9 . . ?
C24 C25 C20 120.10(19) . . ?
C24 C25 D25 119.9 . . ?
C20 C25 D25 119.9 . . ?

_refine_diff_density_max         0.543
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_FO7220_4b
_database_code_depnum_ccdc_archive 'CCDC 2079202'
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H82 Al2 N4 S2, C7 H8 [+ solvent]'
_chemical_formula_sum            'C87 H90 Al2 N4 S2'
_chemical_formula_weight         1309.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.5375(2)
_cell_length_b                   16.7953(3)
_cell_length_c                   20.1307(3)
_cell_angle_alpha                104.701(1)
_cell_angle_beta                 99.954(1)
_cell_angle_gamma                114.990(1)
_cell_volume                     4083.36(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    57024
_cell_measurement_theta_min      1.437
_cell_measurement_theta_max      27.481

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_F_000             1396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    0.130
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6829
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57024
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.437
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             18567
_reflns_number_gt                15362
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 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. 
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0755P)²+3.2224P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18567
_refine_ls_number_parameters     857
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1515
_refine_ls_wR_factor_gt          0.1414
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1A Al 0.38993(4) 0.47256(4) -0.02010(3) 0.01696(11) Uani 1 1 d . . . . .
S1A S 0.52889(3) 0.60966(3) -0.00176(3) 0.02059(10) Uani 1 1 d . . . . .
N2A N 0.29037(12) 0.40719(10) -0.12194(8) 0.0197(3) Uani 1 1 d . . . . .
N1A N 0.27707(11) 0.46306(10) 0.01104(8) 0.0166(3) Uani 1 1 d . . . . .
C1A C 0.17300(14) 0.39564(12) -0.04574(9) 0.0194(3) Uani 1 1 d . . . . .
H1AA H 0.137963 0.429979 -0.061644 0.023 Uiso 1 1 calc R U . . .
H1AB H 0.125402 0.351645 -0.026521 0.023 Uiso 1 1 calc R U . . .
C2A C 0.19255(14) 0.34083(12) -0.10950(10) 0.0204(3) Uani 1 1 d . . . . .
H2AA H 0.202974 0.290179 -0.099028 0.024 Uiso 1 1 calc R U . . .
H2AB H 0.129720 0.311248 -0.153537 0.024 Uiso 1 1 calc R U . . .
C3A C 0.32400(16) 0.35419(15) -0.17542(11) 0.0298(4) Uani 1 1 d . . . . .
H3AA H 0.331098 0.305327 -0.159517 0.036 Uiso 1 1 calc R U . . .
H3AB H 0.395148 0.398429 -0.175929 0.036 Uiso 1 1 calc R U . . .
C4A C 0.24486(18) 0.30700(16) -0.25210(11) 0.0366(5) Uani 1 1 d . . . . .
H4AA H 0.272759 0.276000 -0.285397 0.044 Uiso 1 1 calc R U . . .
H4AB H 0.175765 0.257652 -0.252917 0.044 Uiso 1 1 calc R U . . .
C5A C 0.2266(2) 0.37759(18) -0.27829(12) 0.0423(6) Uani 1 1 d . . . . .
H5AA H 0.169632 0.343876 -0.325956 0.051 Uiso 1 1 calc R U . . .
H5AB H 0.293061 0.421389 -0.284570 0.051 Uiso 1 1 calc R U . . .
C6A C 0.19392(18) 0.43374(16) -0.22444(11) 0.0352(5) Uani 1 1 d . . . . .
H6AA H 0.121734 0.391534 -0.224113 0.042 Uiso 1 1 calc R U . . .
H6AB H 0.190595 0.484288 -0.239734 0.042 Uiso 1 1 calc R U . . .
C7A C 0.27385(16) 0.47756(13) -0.14816(10) 0.0254(4) Uani 1 1 d . . . . .
H7AA H 0.343572 0.525648 -0.147636 0.031 Uiso 1 1 calc R U . . .
H7AB H 0.248128 0.510144 -0.114112 0.031 Uiso 1 1 calc R U . . .
C8A C 0.26871(13) 0.49847(12) 0.08054(9) 0.0164(3) Uani 1 1 d . . . . .
C9A C 0.28226(13) 0.59018(12) 0.10837(9) 0.0177(3) Uani 1 1 d . . . . .
C10A C 0.26070(14) 0.61877(12) 0.17266(10) 0.0191(3) Uani 1 1 d . . . . .
H10A H 0.267470 0.679767 0.189949 0.023 Uiso 1 1 calc R U . . .
C11A C 0.22961(14) 0.56042(12) 0.21207(10) 0.0207(3) Uani 1 1 d . . . . .
C12A C 0.22526(14) 0.47333(12) 0.18745(10) 0.0199(3) Uani 1 1 d . . . . .
H12A H 0.208266 0.434154 0.215190 0.024 Uiso 1 1 calc R U . . .
C13A C 0.24512(13) 0.44168(11) 0.12313(9) 0.0171(3) Uani 1 1 d . . . . .
C14A C 0.32580(14) 0.65978(12) 0.07010(9) 0.0179(3) Uani 1 1 d . . . . .
H14A H 0.378630 0.646189 0.050754 0.021 Uiso 1 1 calc R U . . .
C15A C 0.38994(15) 0.76135(12) 0.12459(10) 0.0209(3) Uani 1 1 d . . . . .
C16A C 0.34480(17) 0.81956(14) 0.13880(11) 0.0281(4) Uani 1 1 d . . . . .
H16A H 0.273295 0.798106 0.111112 0.034 Uiso 1 1 calc R U . . .
C17A C 0.4031(2) 0.90886(15) 0.19309(13) 0.0388(5) Uani 1 1 d . . . . .
H17A H 0.370739 0.947360 0.202792 0.047 Uiso 1 1 calc R U . . .
C18A C 0.5081(2) 0.94190(15) 0.23306(12) 0.0406(6) Uani 1 1 d . . . . .
H18A H 0.547826 1.002887 0.270105 0.049 Uiso 1 1 calc R U . . .
C19A C 0.55458(19) 0.88554(15) 0.21865(12) 0.0367(5) Uani 1 1 d . . . . .
H19A H 0.626910 0.908187 0.245393 0.044 Uiso 1 1 calc R U . . .
C20A C 0.49564(16) 0.79528(14) 0.16485(11) 0.0282(4) Uani 1 1 d . . . . .
H20A H 0.528022 0.756707 0.155673 0.034 Uiso 1 1 calc R U . . .
C21A C 0.24272(15) 0.64660(12) 0.00466(10) 0.0204(3) Uani 1 1 d . . . . .
C22A C 0.13299(15) 0.59382(13) -0.00979(11) 0.0255(4) Uani 1 1 d . . . . .
H22A H 0.106559 0.568144 0.024198 0.031 Uiso 1 1 calc R U . . .
C23A C 0.06099(17) 0.57810(15) -0.07391(12) 0.0320(4) Uani 1 1 d . . . . .
H23A H -0.013830 0.541114 -0.083398 0.038 Uiso 1 1 calc R U . . .
C24A C 0.09774(18) 0.61584(15) -0.12339(11) 0.0319(4) Uani 1 1 d . . . . .
H24A H 0.048695 0.604006 -0.167294 0.038 Uiso 1 1 calc R U . . .
C25A C 0.20732(18) 0.67142(16) -0.10849(12) 0.0336(5) Uani 1 1 d . . . . .
H25A H 0.233182 0.698986 -0.141786 0.040 Uiso 1 1 calc R U . . .
C26A C 0.27905(17) 0.68673(14) -0.04505(11) 0.0274(4) Uani 1 1 d . . . . .
H26A H 0.353724 0.724937 -0.035288 0.033 Uiso 1 1 calc R U . . .
C27A C 0.20744(19) 0.59264(15) 0.28152(11) 0.0319(5) Uani 1 1 d . . . . .
H27A H 0.214127 0.655255 0.290195 0.048 Uiso 1 1 calc R U . . .
H27B H 0.134681 0.547798 0.277620 0.048 Uiso 1 1 calc R U . . .
H27C H 0.259085 0.595825 0.321897 0.048 Uiso 1 1 calc R U . . .
C28A C 0.24433(14) 0.34724(12) 0.10051(9) 0.0189(3) Uani 1 1 d . . . . .
H28A H 0.283625 0.348298 0.064296 0.023 Uiso 1 1 calc R U . . .
C29A C 0.30745(14) 0.33840(12) 0.16433(10) 0.0197(3) Uani 1 1 d . . . . .
C30A C 0.41739(16) 0.37386(14) 0.17879(11) 0.0267(4) Uani 1 1 d . . . . .
H30A H 0.450927 0.399357 0.146963 0.032 Uiso 1 1 calc R U . . .
C31A C 0.47898(17) 0.37240(15) 0.23957(12) 0.0339(5) Uani 1 1 d . . . . .
H31A H 0.553890 0.396918 0.248764 0.041 Uiso 1 1 calc R U . . .
C32A C 0.43127(18) 0.33535(15) 0.28645(12) 0.0335(5) Uani 1 1 d . . . . .
H32A H 0.473490 0.335904 0.328415 0.040 Uiso 1 1 calc R U . . .
C33A C 0.32143(17) 0.29744(14) 0.27173(11) 0.0286(4) Uani 1 1 d . . . . .
H33A H 0.288073 0.270555 0.303068 0.034 Uiso 1 1 calc R U . . .
C34A C 0.25996(16) 0.29869(13) 0.21114(10) 0.0240(4) Uani 1 1 d . . . . .
H34A H 0.184752 0.272252 0.201399 0.029 Uiso 1 1 calc R U . . .
C35A C 0.13264(15) 0.26207(12) 0.06265(9) 0.0195(3) Uani 1 1 d . . . . .
C36A C 0.12217(17) 0.17828(13) 0.01714(10) 0.0268(4) Uani 1 1 d . . . . .
H36A H 0.184191 0.175589 0.010798 0.032 Uiso 1 1 calc R U . . .
C37A C 0.02226(18) 0.09940(14) -0.01866(11) 0.0327(5) Uani 1 1 d . . . . .
H37A H 0.016185 0.042998 -0.049509 0.039 Uiso 1 1 calc R U . . .
C38A C -0.06928(17) 0.10192(14) -0.00991(11) 0.0316(4) Uani 1 1 d . . . . .
H38A H -0.137666 0.047369 -0.034411 0.038 Uiso 1 1 calc R U . . .
C39A C -0.06036(16) 0.18428(14) 0.03467(11) 0.0291(4) Uani 1 1 d . . . . .
H39A H -0.122719 0.186648 0.040559 0.035 Uiso 1 1 calc R U . . .
C40A C 0.04053(15) 0.26396(13) 0.07100(10) 0.0230(4) Uani 1 1 d . . . . .
H40A H 0.046302 0.320213 0.101843 0.028 Uiso 1 1 calc R U . . .
Al1B Al 0.99262(4) 0.93746(4) 0.53773(3) 0.01825(11) Uani 1 1 d . . . . .
S1B S 0.91900(4) 0.90557(3) 0.42133(2) 0.02229(10) Uani 1 1 d . . . . .
N2B N 1.08879(12) 0.87977(11) 0.55020(8) 0.0225(3) Uani 1 1 d . . . . .
N1B N 0.92071(12) 0.87511(10) 0.59001(8) 0.0174(3) Uani 1 1 d . . . . .
C1B C 0.96510(15) 0.82241(13) 0.61817(10) 0.0213(4) Uani 1 1 d . . . . .
H1BA H 0.924700 0.754857 0.586394 0.026 Uiso 1 1 calc R U . . .
H1BB H 0.960558 0.827591 0.667459 0.026 Uiso 1 1 calc R U . . .
C2B C 1.08152(15) 0.86485(14) 0.62019(10) 0.0243(4) Uani 1 1 d . . . . .
H2BA H 1.125448 0.925871 0.661471 0.029 Uiso 1 1 calc R U . . .
H2BB H 1.109329 0.821819 0.626758 0.029 Uiso 1 1 calc R U . . .
C3B C 1.20268(16) 0.94161(16) 0.55611(13) 0.0325(5) Uani 1 1 d . . . . .
H3BA H 1.234184 1.000787 0.598709 0.039 Uiso 1 1 calc R U . . .
H3BB H 1.203801 0.958408 0.512424 0.039 Uiso 1 1 calc R U . . .
C4B C 1.27124(19) 0.89412(19) 0.56369(15) 0.0443(6) Uani 1 1 d . . . . .
H4BA H 1.344614 0.936642 0.565418 0.053 Uiso 1 1 calc R U . . .
H4BB H 1.275994 0.882617 0.609707 0.053 Uiso 1 1 calc R U . . .
C5B C 1.2241(2) 0.8014(2) 0.50092(17) 0.0535(7) Uani 1 1 d . . . . .
H5BA H 1.266571 0.769583 0.509125 0.064 Uiso 1 1 calc R U . . .
H5BB H 1.227882 0.813555 0.455594 0.064 Uiso 1 1 calc R U . . .
C6B C 1.1075(2) 0.73693(18) 0.49305(15) 0.0427(6) Uani 1 1 d . . . . .
H6BA H 1.075921 0.679584 0.448868 0.051 Uiso 1 1 calc R U . . .
H6BB H 1.104720 0.717084 0.535290 0.051 Uiso 1 1 calc R U . . .
C7B C 1.04255(17) 0.78752(14) 0.48812(11) 0.0288(4) Uani 1 1 d . . . . .
H7BA H 1.037660 0.799392 0.442257 0.035 Uiso 1 1 calc R U . . .
H7BB H 0.968939 0.745640 0.486417 0.035 Uiso 1 1 calc R U . . .
C8B C 0.82195(14) 0.86233(12) 0.60112(9) 0.0171(3) Uani 1 1 d . . . . .
C9B C 0.82187(14) 0.93219(12) 0.65796(9) 0.0176(3) Uani 1 1 d . . . . .
C10B C 0.72529(14) 0.91912(12) 0.66880(10) 0.0197(3) Uani 1 1 d . . . . .
H10B H 0.725749 0.966004 0.707198 0.024 Uiso 1 1 calc R U . . .
C11B C 0.62761(14) 0.83909(13) 0.62490(10) 0.0200(3) Uani 1 1 d . . . . .
C12B C 0.62879(14) 0.77224(12) 0.56861(10) 0.0203(3) Uani 1 1 d . . . . .
H12B H 0.562937 0.718010 0.537746 0.024 Uiso 1 1 calc R U . . .
C13B C 0.72396(14) 0.78215(12) 0.55584(9) 0.0182(3) Uani 1 1 d . . . . .
C14B C 0.92808(14) 1.02003(12) 0.70536(9) 0.0186(3) Uani 1 1 d . . . . .
H14B H 0.969317 1.037881 0.671698 0.022 Uiso 1 1 calc R U . . .
C15B C 0.91691(14) 1.10531(12) 0.74202(10) 0.0198(3) Uani 1 1 d . . . . .
C16B C 0.90995(17) 1.16162(14) 0.70331(11) 0.0290(4) Uani 1 1 d . . . . .
H16B H 0.908971 1.144626 0.654338 0.035 Uiso 1 1 calc R U . . .
C17B C 0.90442(19) 1.24246(15) 0.73556(14) 0.0363(5) Uani 1 1 d . . . . .
H17B H 0.899605 1.280157 0.708475 0.044 Uiso 1 1 calc R U . . .
C18B C 0.90588(16) 1.26829(14) 0.80681(13) 0.0338(5) Uani 1 1 d . . . . .
H18B H 0.903032 1.323978 0.828913 0.041 Uiso 1 1 calc R U . . .
C19B C 0.91151(16) 1.21256(14) 0.84558(12) 0.0303(4) Uani 1 1 d . . . . .
H19B H 0.911494 1.229560 0.894327 0.036 Uiso 1 1 calc R U . . .
C20B C 0.91720(15) 1.13161(13) 0.81369(10) 0.0235(4) Uani 1 1 d . . . . .
H20B H 0.921321 1.093915 0.840949 0.028 Uiso 1 1 calc R U . . .
C21B C 0.99613(14) 1.00179(12) 0.75927(9) 0.0191(3) Uani 1 1 d . . . . .
C22B C 1.10756(15) 1.05616(14) 0.78073(11) 0.0268(4) Uani 1 1 d . . . . .
H22B H 1.139013 1.102082 0.760252 0.032 Uiso 1 1 calc R U . . .
C23B C 1.17307(17) 1.04392(16) 0.83170(12) 0.0323(4) Uani 1 1 d . . . . .
H23B H 1.248690 1.081815 0.846144 0.039 Uiso 1 1 calc R U . . .
C24B C 1.12778(17) 0.97607(15) 0.86159(11) 0.0297(4) Uani 1 1 d . . . . .
H24B H 1.172195 0.967343 0.896303 0.036 Uiso 1 1 calc R U . . .
C25B C 1.01761(16) 0.92164(14) 0.84021(10) 0.0262(4) Uani 1 1 d . . . . .
H25B H 0.986294 0.875034 0.860144 0.031 Uiso 1 1 calc R U . . .
C26B C 0.95209(15) 0.93458(13) 0.78963(10) 0.0219(4) Uani 1 1 d . . . . .
H26B H 0.876483 0.897042 0.775746 0.026 Uiso 1 1 calc R U . . .
C27B C 0.52395(15) 0.82772(14) 0.63744(11) 0.0263(4) Uani 1 1 d . . . . .
H27D H 0.539215 0.881653 0.679403 0.040 Uiso 1 1 calc R U . . .
H27E H 0.477224 0.824789 0.594429 0.040 Uiso 1 1 calc R U . . .
H27F H 0.488195 0.769333 0.646620 0.040 Uiso 1 1 calc R U . . .
C28B C 0.72094(14) 0.71081(12) 0.49005(9) 0.0200(3) Uani 1 1 d . . . . .
H28B H 0.792241 0.742674 0.483096 0.024 Uiso 1 1 calc R U . . .
C29B C 0.71115(15) 0.62053(13) 0.49962(10) 0.0242(4) Uani 1 1 d . . . . .
C30B C 0.65787(18) 0.58133(15) 0.54394(12) 0.0331(5) Uani 1 1 d . . . . .
H30B H 0.625184 0.611250 0.569722 0.040 Uiso 1 1 calc R U . . .
C31B C 0.6515(2) 0.49903(17) 0.55124(15) 0.0436(6) Uani 1 1 d . . . . .
H31B H 0.615588 0.473888 0.582280 0.052 Uiso 1 1 calc R U . . .
C32B C 0.6974(2) 0.45391(17) 0.51346(15) 0.0472(6) Uani 1 1 d . . . . .
H32B H 0.693016 0.397703 0.518275 0.057 Uiso 1 1 calc R U . . .
C33B C 0.7497(2) 0.49118(18) 0.46865(16) 0.0496(6) Uani 1 1 d . . . . .
H33B H 0.781435 0.460472 0.442576 0.060 Uiso 1 1 calc R U . . .
C34B C 0.7561(2) 0.57317(16) 0.46142(13) 0.0367(5) Uani 1 1 d . . . . .
H34B H 0.791695 0.597566 0.429957 0.044 Uiso 1 1 calc R U . . .
C35B C 0.63902(15) 0.69387(14) 0.42193(10) 0.0235(4) Uani 1 1 d . . . . .
C36B C 0.56180(17) 0.60449(16) 0.37248(11) 0.0336(5) Uani 1 1 d . . . . .
H36B H 0.556306 0.549997 0.381377 0.040 Uiso 1 1 calc R U . . .
C37B C 0.49228(19) 0.59461(19) 0.30979(13) 0.0447(6) Uani 1 1 d . . . . .
H37B H 0.439031 0.533328 0.276735 0.054 Uiso 1 1 calc R U . . .
C38B C 0.50005(19) 0.6722(2) 0.29548(13) 0.0452(6) Uani 1 1 d . . . . .
H38B H 0.453563 0.664675 0.252143 0.054 Uiso 1 1 calc R U . . .
C39B C 0.57601(18) 0.76174(19) 0.34445(12) 0.0387(5) Uani 1 1 d . . . . .
H39B H 0.581105 0.815852 0.335049 0.046 Uiso 1 1 calc R U . . .
C40B C 0.64467(16) 0.77219(15) 0.40729(11) 0.0289(4) Uani 1 1 d . . . . .
H40B H 0.696279 0.833752 0.440794 0.035 Uiso 1 1 calc R U . . .
C1TA C -0.35229(18) 0.00407(15) -0.03804(12) 0.0334(5) Uani 1 1 d . . . . .
H1TA H -0.329942 0.053351 -0.056620 0.040 Uiso 1 1 calc R U . . .
C2TA C -0.37736(18) 0.01810(17) 0.02562(13) 0.0359(5) Uani 1 1 d . . . . .
H2TA H -0.371276 0.077170 0.050630 0.043 Uiso 1 1 calc R U . . .
C3TA C -0.41114(18) -0.05286(18) 0.05322(13) 0.0381(5) Uani 1 1 d . . . . .
H3TA H -0.429294 -0.043220 0.096597 0.046 Uiso 1 1 calc R U . . .
C4TA C -0.41818(17) -0.13730(17) 0.01736(13) 0.0371(5) Uani 1 1 d . . . . .
H4TA H -0.440595 -0.185924 0.036598 0.044 Uiso 1 1 calc R U . . .
C5TA C -0.39340(18) -0.15314(15) -0.04607(13) 0.0355(5) Uani 1 1 d . . . . .
H5TA H -0.399222 -0.212392 -0.070154 0.043 Uiso 1 1 calc R U . . .
C6TA C -0.35950(18) -0.08189(16) -0.07533(12) 0.0362(5) Uani 1 1 d . . . . .
C7TA C -0.3324(3) -0.0993(2) -0.14434(14) 0.0533(7) Uani 1 1 d . . . . .
H7TA H -0.295846 -0.039332 -0.151312 0.080 Uiso 1 1 calc R U . . .
H7TB H -0.398285 -0.142725 -0.185246 0.080 Uiso 1 1 calc R U . . .
H7TC H -0.285243 -0.127038 -0.141525 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
Al1A N1A 1.8152(15) . ?
Al1A N2A 1.9981(16) . ?
Al1A S1A 2.2136(6) . ?
Al1A S1A 2.2358(7) 2_665 ?
Al1A Al1A 2.8250(10) 2_665 ?
N2A C7A 1.499(2) . ?
N2A C2A 1.501(2) . ?
N2A C3A 1.501(2) . ?
N1A C8A 1.423(2) . ?
N1A C1A 1.475(2) . ?
C1A C2A 1.524(2) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.526(3) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C5A 1.513(4) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A C6A 1.525(4) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7A 1.529(3) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A C9A 1.412(2) . ?
C8A C13A 1.415(2) . ?
C9A C10A 1.399(2) . ?
C9A C14A 1.536(2) . ?
C10A C11A 1.392(2) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.390(2) . ?
C11A C27A 1.507(3) . ?
C12A C13A 1.397(2) . ?
C12A H12A 0.9500 . ?
C13A C28A 1.530(2) . ?
C14A C21A 1.523(2) . ?
C14A C15A 1.528(2) . ?
C14A H14A 1.0000 . ?
C15A C16A 1.390(3) . ?
C15A C20A 1.392(3) . ?
C16A C17A 1.391(3) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.385(4) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.381(4) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.398(3) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.389(3) . ?
C21A C26A 1.400(3) . ?
C22A C23A 1.399(3) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.377(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.391(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.390(3) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A C29A 1.523(2) . ?
C28A C35A 1.523(2) . ?
C28A H28A 1.0000 . ?
C29A C30A 1.393(3) . ?
C29A C34A 1.402(2) . ?
C30A C31A 1.398(3) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.385(3) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.387(3) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.392(3) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C35A C40A 1.390(3) . ?
C35A C36A 1.400(2) . ?
C36A C37A 1.383(3) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.389(3) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.384(3) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.397(3) . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
Al1B N1B 1.8198(15) . ?
Al1B N2B 2.0256(16) . ?
Al1B S1B 2.2215(7) . ?
Al1B S1B 2.2247(7) 2_776 ?
Al1B Al1B 2.8495(10) 2_776 ?
N2B C3B 1.500(2) . ?
N2B C7B 1.504(3) . ?
N2B C2B 1.506(2) . ?
N1B C8B 1.426(2) . ?
N1B C1B 1.460(2) . ?
C1B C2B 1.522(3) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.528(3) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B C5B 1.514(4) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B C6B 1.530(4) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B C7B 1.520(3) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B C13B 1.407(2) . ?
C8B C9B 1.416(2) . ?
C9B C10B 1.392(2) . ?
C9B C14B 1.524(2) . ?
C10B C11B 1.398(3) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.387(3) . ?
C11B C27B 1.511(2) . ?
C12B C13B 1.399(2) . ?
C12B H12B 0.9500 . ?
C13B C28B 1.524(2) . ?
C14B C21B 1.518(2) . ?
C14B C15B 1.524(2) . ?
C14B H14B 1.0000 . ?
C15B C16B 1.393(3) . ?
C15B C20B 1.396(3) . ?
C16B C17B 1.391(3) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.383(3) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.380(3) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.392(3) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
C21B C26B 1.390(2) . ?
C21B C22B 1.397(3) . ?
C22B C23B 1.392(3) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.395(3) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.382(3) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.394(3) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B C35B 1.527(3) . ?
C28B C29B 1.527(3) . ?
C28B H28B 1.0000 . ?
C29B C30B 1.391(3) . ?
C29B C34B 1.398(3) . ?
C30B C31B 1.393(3) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.381(4) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.380(4) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.387(3) . ?
C33B H33B 0.9500 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.391(3) . ?
C35B C40B 1.392(3) . ?
C36B C37B 1.397(3) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.367(4) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.386(4) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.389(3) . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
C1TA C2TA 1.382(3) . ?
C1TA C6TA 1.398(3) . ?
C1TA H1TA 0.9500 . ?
C2TA C3TA 1.381(3) . ?
C2TA H2TA 0.9500 . ?
C3TA C4TA 1.369(3) . ?
C3TA H3TA 0.9500 . ?
C4TA C5TA 1.378(3) . ?
C4TA H4TA 0.9500 . ?
C5TA C6TA 1.408(3) . ?
C5TA H5TA 0.9500 . ?
C6TA C7TA 1.500(3) . ?
C7TA H7TA 0.9800 . ?
C7TA H7TB 0.9800 . ?
C7TA H7TC 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
N1A Al1A N2A 88.85(6) . . ?
N1A Al1A S1A 122.92(5) . . ?
N2A Al1A S1A 113.37(5) . . ?
N1A Al1A S1A 120.89(5) . 2_665 ?
N2A Al1A S1A 109.05(5) . 2_665 ?
S1A Al1A S1A 101.18(2) . 2_665 ?
N1A Al1A Al1A 146.31(6) . 2_665 ?
N2A Al1A Al1A 124.70(5) . 2_665 ?
S1A Al1A Al1A 50.938(19) . 2_665 ?
S1A Al1A Al1A 50.238(19) 2_665 2_665 ?
Al1A S1A Al1A 78.82(2) . 2_665 ?
C7A N2A C2A 112.32(14) . . ?
C7A N2A C3A 109.00(15) . . ?
C2A N2A C3A 111.10(14) . . ?
C7A N2A Al1A 109.39(11) . . ?
C2A N2A Al1A 99.13(10) . . ?
C3A N2A Al1A 115.69(12) . . ?
C8A N1A C1A 113.90(13) . . ?
C8A N1A Al1A 132.89(11) . . ?
C1A N1A Al1A 112.70(11) . . ?
N1A C1A C2A 108.45(14) . . ?
N1A C1A H1AA 110.0 . . ?
C2A C1A H1AA 110.0 . . ?
N1A C1A H1AB 110.0 . . ?
C2A C1A H1AB 110.0 . . ?
H1AA C1A H1AB 108.4 . . ?
N2A C2A C1A 109.18(14) . . ?
N2A C2A H2AA 109.8 . . ?
C1A C2A H2AA 109.8 . . ?
N2A C2A H2AB 109.8 . . ?
C1A C2A H2AB 109.8 . . ?
H2AA C2A H2AB 108.3 . . ?
N2A C3A C4A 112.78(17) . . ?
N2A C3A H3AA 109.0 . . ?
C4A C3A H3AA 109.0 . . ?
N2A C3A H3AB 109.0 . . ?
C4A C3A H3AB 109.0 . . ?
H3AA C3A H3AB 107.8 . . ?
C5A C4A C3A 111.60(19) . . ?
C5A C4A H4AA 109.3 . . ?
C3A C4A H4AA 109.3 . . ?
C5A C4A H4AB 109.3 . . ?
C3A C4A H4AB 109.3 . . ?
H4AA C4A H4AB 108.0 . . ?
C4A C5A C6A 110.89(17) . . ?
C4A C5A H5AA 109.5 . . ?
C6A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
C6A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 108.0 . . ?
C5A C6A C7A 110.86(19) . . ?
C5A C6A H6AA 109.5 . . ?
C7A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C7A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 108.1 . . ?
N2A C7A C6A 113.60(16) . . ?
N2A C7A H7AA 108.8 . . ?
C6A C7A H7AA 108.8 . . ?
N2A C7A H7AB 108.8 . . ?
C6A C7A H7AB 108.8 . . ?
H7AA C7A H7AB 107.7 . . ?
C9A C8A C13A 118.37(15) . . ?
C9A C8A N1A 121.13(15) . . ?
C13A C8A N1A 120.49(15) . . ?
C10A C9A C8A 119.72(15) . . ?
C10A C9A C14A 120.21(15) . . ?
C8A C9A C14A 119.99(15) . . ?
C11A C10A C9A 121.91(16) . . ?
C11A C10A H10A 119.0 . . ?
C9A C10A H10A 119.0 . . ?
C12A C11A C10A 117.86(16) . . ?
C12A C11A C27A 120.85(16) . . ?
C10A C11A C27A 121.19(16) . . ?
C11A C12A C13A 121.97(16) . . ?
C11A C12A H12A 119.0 . . ?
C13A C12A H12A 119.0 . . ?
C12A C13A C8A 119.72(15) . . ?
C12A C13A C28A 119.68(15) . . ?
C8A C13A C28A 120.58(15) . . ?
C21A C14A C15A 113.23(14) . . ?
C21A C14A C9A 114.71(14) . . ?
C15A C14A C9A 110.83(14) . . ?
C21A C14A H14A 105.7 . . ?
C15A C14A H14A 105.7 . . ?
C9A C14A H14A 105.7 . . ?
C16A C15A C20A 118.46(18) . . ?
C16A C15A C14A 122.44(17) . . ?
C20A C15A C14A 118.98(16) . . ?
C15A C16A C17A 120.8(2) . . ?
C15A C16A H16A 119.6 . . ?
C17A C16A H16A 119.6 . . ?
C18A C17A C16A 120.3(2) . . ?
C18A C17A H17A 119.8 . . ?
C16A C17A H17A 119.8 . . ?
C19A C18A C17A 119.5(2) . . ?
C19A C18A H18A 120.3 . . ?
C17A C18A H18A 120.3 . . ?
C18A C19A C20A 120.2(2) . . ?
C18A C19A H19A 119.9 . . ?
C20A C19A H19A 119.9 . . ?
C15A C20A C19A 120.7(2) . . ?
C15A C20A H20A 119.7 . . ?
C19A C20A H20A 119.7 . . ?
C22A C21A C26A 118.30(17) . . ?
C22A C21A C14A 123.52(16) . . ?
C26A C21A C14A 118.13(16) . . ?
C21A C22A C23A 120.66(18) . . ?
C21A C22A H22A 119.7 . . ?
C23A C22A H22A 119.7 . . ?
C24A C23A C22A 120.51(19) . . ?
C24A C23A H23A 119.7 . . ?
C22A C23A H23A 119.7 . . ?
C23A C24A C25A 119.42(19) . . ?
C23A C24A H24A 120.3 . . ?
C25A C24A H24A 120.3 . . ?
C26A C25A C24A 120.19(19) . . ?
C26A C25A H25A 119.9 . . ?
C24A C25A H25A 119.9 . . ?
C25A C26A C21A 120.86(19) . . ?
C25A C26A H26A 119.6 . . ?
C21A C26A H26A 119.6 . . ?
C11A C27A H27A 109.5 . . ?
C11A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C11A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C29A C28A C35A 112.42(14) . . ?
C29A C28A C13A 110.84(14) . . ?
C35A C28A C13A 113.76(14) . . ?
C29A C28A H28A 106.4 . . ?
C35A C28A H28A 106.4 . . ?
C13A C28A H28A 106.4 . . ?
C30A C29A C34A 118.14(17) . . ?
C30A C29A C28A 119.27(16) . . ?
C34A C29A C28A 122.55(16) . . ?
C29A C30A C31A 120.82(18) . . ?
C29A C30A H30A 119.6 . . ?
C31A C30A H30A 119.6 . . ?
C32A C31A C30A 120.3(2) . . ?
C32A C31A H31A 119.9 . . ?
C30A C31A H31A 119.9 . . ?
C31A C32A C33A 119.58(19) . . ?
C31A C32A H32A 120.2 . . ?
C33A C32A H32A 120.2 . . ?
C32A C33A C34A 120.18(19) . . ?
C32A C33A H33A 119.9 . . ?
C34A C33A H33A 119.9 . . ?
C33A C34A C29A 120.95(18) . . ?
C33A C34A H34A 119.5 . . ?
C29A C34A H34A 119.5 . . ?
C40A C35A C36A 118.52(17) . . ?
C40A C35A C28A 122.92(16) . . ?
C36A C35A C28A 118.56(16) . . ?
C37A C36A C35A 120.51(19) . . ?
C37A C36A H36A 119.7 . . ?
C35A C36A H36A 119.7 . . ?
C36A C37A C38A 120.57(19) . . ?
C36A C37A H37A 119.7 . . ?
C38A C37A H37A 119.7 . . ?
C39A C38A C37A 119.65(19) . . ?
C39A C38A H38A 120.2 . . ?
C37A C38A H38A 120.2 . . ?
C38A C39A C40A 119.85(19) . . ?
C38A C39A H39A 120.1 . . ?
C40A C39A H39A 120.1 . . ?
C35A C40A C39A 120.91(18) . . ?
C35A C40A H40A 119.5 . . ?
C39A C40A H40A 119.5 . . ?
N1B Al1B N2B 88.07(7) . . ?
N1B Al1B S1B 123.05(6) . . ?
N2B Al1B S1B 111.05(5) . . ?
N1B Al1B S1B 120.81(5) . 2_776 ?
N2B Al1B S1B 113.58(5) . 2_776 ?
S1B Al1B S1B 100.29(3) . 2_776 ?
N1B Al1B Al1B 145.60(6) . 2_776 ?
N2B Al1B Al1B 126.33(5) . 2_776 ?
S1B Al1B Al1B 50.19(2) . 2_776 ?
S1B Al1B Al1B 50.10(2) 2_776 2_776 ?
Al1B S1B Al1B 79.71(3) . 2_776 ?
C3B N2B C7B 109.28(15) . . ?
C3B N2B C2B 111.04(15) . . ?
C7B N2B C2B 111.40(15) . . ?
C3B N2B Al1B 114.61(12) . . ?
C7B N2B Al1B 109.37(12) . . ?
C2B N2B Al1B 100.96(11) . . ?
C8B N1B C1B 115.35(13) . . ?
C8B N1B Al1B 129.48(11) . . ?
C1B N1B Al1B 114.82(11) . . ?
N1B C1B C2B 107.25(14) . . ?
N1B C1B H1BA 110.3 . . ?
C2B C1B H1BA 110.3 . . ?
N1B C1B H1BB 110.3 . . ?
C2B C1B H1BB 110.3 . . ?
H1BA C1B H1BB 108.5 . . ?
N2B C2B C1B 109.18(15) . . ?
N2B C2B H2BA 109.8 . . ?
C1B C2B H2BA 109.8 . . ?
N2B C2B H2BB 109.8 . . ?
C1B C2B H2BB 109.8 . . ?
H2BA C2B H2BB 108.3 . . ?
N2B C3B C4B 112.58(18) . . ?
N2B C3B H3BA 109.1 . . ?
C4B C3B H3BA 109.1 . . ?
N2B C3B H3BB 109.1 . . ?
C4B C3B H3BB 109.1 . . ?
H3BA C3B H3BB 107.8 . . ?
C5B C4B C3B 111.1(2) . . ?
C5B C4B H4BA 109.4 . . ?
C3B C4B H4BA 109.4 . . ?
C5B C4B H4BB 109.4 . . ?
C3B C4B H4BB 109.4 . . ?
H4BA C4B H4BB 108.0 . . ?
C4B C5B C6B 110.7(2) . . ?
C4B C5B H5BA 109.5 . . ?
C6B C5B H5BA 109.5 . . ?
C4B C5B H5BB 109.5 . . ?
C6B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 108.1 . . ?
C7B C6B C5B 110.8(2) . . ?
C7B C6B H6BA 109.5 . . ?
C5B C6B H6BA 109.5 . . ?
C7B C6B H6BB 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 108.1 . . ?
N2B C7B C6B 113.72(19) . . ?
N2B C7B H7BA 108.8 . . ?
C6B C7B H7BA 108.8 . . ?
N2B C7B H7BB 108.8 . . ?
C6B C7B H7BB 108.8 . . ?
H7BA C7B H7BB 107.7 . . ?
C13B C8B C9B 119.18(15) . . ?
C13B C8B N1B 121.22(15) . . ?
C9B C8B N1B 119.59(15) . . ?
C10B C9B C8B 119.35(16) . . ?
C10B C9B C14B 121.89(16) . . ?
C8B C9B C14B 118.76(15) . . ?
C9B C10B C11B 122.01(16) . . ?
C9B C10B H10B 119.0 . . ?
C11B C10B H10B 119.0 . . ?
C12B C11B C10B 117.95(16) . . ?
C12B C11B C27B 121.34(17) . . ?
C10B C11B C27B 120.69(16) . . ?
C11B C12B C13B 122.05(16) . . ?
C11B C12B H12B 119.0 . . ?
C13B C12B H12B 119.0 . . ?
C12B C13B C8B 119.45(16) . . ?
C12B C13B C28B 120.31(16) . . ?
C8B C13B C28B 120.07(15) . . ?
C21B C14B C9B 113.15(14) . . ?
C21B C14B C15B 111.58(14) . . ?
C9B C14B C15B 113.87(14) . . ?
C21B C14B H14B 105.8 . . ?
C9B C14B H14B 105.8 . . ?
C15B C14B H14B 105.8 . . ?
C16B C15B C20B 118.33(17) . . ?
C16B C15B C14B 118.69(16) . . ?
C20B C15B C14B 122.94(16) . . ?
C17B C16B C15B 120.73(19) . . ?
C17B C16B H16B 119.6 . . ?
C15B C16B H16B 119.6 . . ?
C18B C17B C16B 120.4(2) . . ?
C18B C17B H17B 119.8 . . ?
C16B C17B H17B 119.8 . . ?
C19B C18B C17B 119.52(19) . . ?
C19B C18B H18B 120.2 . . ?
C17B C18B H18B 120.2 . . ?
C18B C19B C20B 120.41(19) . . ?
C18B C19B H19B 119.8 . . ?
C20B C19B H19B 119.8 . . ?
C19B C20B C15B 120.61(18) . . ?
C19B C20B H20B 119.7 . . ?
C15B C20B H20B 119.7 . . ?
C26B C21B C22B 118.46(17) . . ?
C26B C21B C14B 122.65(16) . . ?
C22B C21B C14B 118.87(16) . . ?
C23B C22B C21B 120.88(18) . . ?
C23B C22B H22B 119.6 . . ?
C21B C22B H22B 119.6 . . ?
C22B C23B C24B 120.04(19) . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C25B C24B C23B 119.33(18) . . ?
C25B C24B H24B 120.3 . . ?
C23B C24B H24B 120.3 . . ?
C24B C25B C26B 120.54(18) . . ?
C24B C25B H25B 119.7 . . ?
C26B C25B H25B 119.7 . . ?
C21B C26B C25B 120.74(18) . . ?
C21B C26B H26B 119.6 . . ?
C25B C26B H26B 119.6 . . ?
C11B C27B H27D 109.5 . . ?
C11B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C11B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C13B C28B C35B 110.27(15) . . ?
C13B C28B C29B 115.06(14) . . ?
C35B C28B C29B 114.07(15) . . ?
C13B C28B H28B 105.5 . . ?
C35B C28B H28B 105.5 . . ?
C29B C28B H28B 105.5 . . ?
C30B C29B C34B 117.54(19) . . ?
C30B C29B C28B 123.35(17) . . ?
C34B C29B C28B 119.10(17) . . ?
C29B C30B C31B 121.3(2) . . ?
C29B C30B H30B 119.4 . . ?
C31B C30B H30B 119.4 . . ?
C32B C31B C30B 120.2(2) . . ?
C32B C31B H31B 119.9 . . ?
C30B C31B H31B 119.9 . . ?
C33B C32B C31B 119.4(2) . . ?
C33B C32B H32B 120.3 . . ?
C31B C32B H32B 120.3 . . ?
C32B C33B C34B 120.4(2) . . ?
C32B C33B H33B 119.8 . . ?
C34B C33B H33B 119.8 . . ?
C33B C34B C29B 121.1(2) . . ?
C33B C34B H34B 119.4 . . ?
C29B C34B H34B 119.4 . . ?
C36B C35B C40B 118.38(19) . . ?
C36B C35B C28B 123.53(18) . . ?
C40B C35B C28B 118.04(17) . . ?
C35B C36B C37B 120.2(2) . . ?
C35B C36B H36B 119.9 . . ?
C37B C36B H36B 119.9 . . ?
C38B C37B C36B 120.7(2) . . ?
C38B C37B H37B 119.6 . . ?
C36B C37B H37B 119.6 . . ?
C37B C38B C39B 119.8(2) . . ?
C37B C38B H38B 120.1 . . ?
C39B C38B H38B 120.1 . . ?
C38B C39B C40B 119.8(2) . . ?
C38B C39B H39B 120.1 . . ?
C40B C39B H39B 120.1 . . ?
C39B C40B C35B 121.0(2) . . ?
C39B C40B H40B 119.5 . . ?
C35B C40B H40B 119.5 . . ?
C2TA C1TA C6TA 120.7(2) . . ?
C2TA C1TA H1TA 119.7 . . ?
C6TA C1TA H1TA 119.7 . . ?
C3TA C2TA C1TA 120.7(2) . . ?
C3TA C2TA H2TA 119.7 . . ?
C1TA C2TA H2TA 119.7 . . ?
C4TA C3TA C2TA 119.3(2) . . ?
C4TA C3TA H3TA 120.4 . . ?
C2TA C3TA H3TA 120.4 . . ?
C3TA C4TA C5TA 121.3(2) . . ?
C3TA C4TA H4TA 119.3 . . ?
C5TA C4TA H4TA 119.3 . . ?
C4TA C5TA C6TA 120.3(2) . . ?
C4TA C5TA H5TA 119.9 . . ?
C6TA C5TA H5TA 119.9 . . ?
C1TA C6TA C5TA 117.8(2) . . ?
C1TA C6TA C7TA 122.0(2) . . ?
C5TA C6TA C7TA 120.2(2) . . ?
C6TA C7TA H7TA 109.5 . . ?
C6TA C7TA H7TB 109.5 . . ?
H7TA C7TA H7TB 109.5 . . ?
C6TA C7TA H7TC 109.5 . . ?
H7TA C7TA H7TC 109.5 . . ?
H7TB C7TA H7TC 109.5 . . ?

_refine_diff_density_max         0.565
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.063


####################################################################### 
# 
# 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_FO6945_3a
_database_code_depnum_ccdc_archive 'CCDC 2079200'
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H59 Al N2 Si3'
_chemical_formula_sum            'C28 H59 Al N2 Si3'
_chemical_formula_weight         535.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0160 0.0080 '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 0.1860 0.1980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0270 0.0150 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2250 0.2670 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.6055(3)
_cell_length_b                   28.9712(6)
_cell_length_c                   11.4037(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.681(2)
_cell_angle_gamma                90
_cell_volume                     3480.03(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    20051
_cell_measurement_theta_min      2.754
_cell_measurement_theta_max      60.542

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    1.177
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.39222
_diffrn_radiation_type           CuK\b
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20051
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.754
_diffrn_reflns_theta_max         60.542
_diffrn_reflns_theta_full        56.650
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6991
_reflns_number_gt                5945
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+0.8089P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6991
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.21227(4) 0.33852(2) 0.26430(3) 0.02091(10) Uani 1 1 d . . . . .
Si1 Si 0.13173(4) 0.36790(2) 0.44443(4) 0.02808(10) Uani 1 1 d . . . . .
Si2 Si 0.17908(4) 0.25358(2) 0.25337(4) 0.02715(10) Uani 1 1 d . . . . .
Si3 Si 0.09968(4) 0.37374(2) 0.08359(3) 0.02655(10) Uani 1 1 d . . . . .
N1 N 0.44793(12) 0.47661(4) 0.33479(11) 0.0254(3) Uani 1 1 d . . . . .
H1 H 0.4003(17) 0.4816(6) 0.3890(16) 0.037(5) Uiso 1 1 d . . . . .
N2 N 0.40630(10) 0.34828(4) 0.28092(10) 0.0215(2) Uani 1 1 d . . . . .
C1 C 0.40242(13) 0.43593(5) 0.26600(13) 0.0256(3) Uani 1 1 d . . . . .
H1A H 0.436987 0.435802 0.189016 0.031 Uiso 1 1 calc R U . . .
H1B H 0.308577 0.436303 0.251128 0.031 Uiso 1 1 calc R U . . .
C2 C 0.44692(13) 0.39346(5) 0.33677(12) 0.0234(3) Uani 1 1 d . . . . .
H2A H 0.540806 0.394023 0.350632 0.028 Uiso 1 1 calc R U . . .
H2B H 0.414797 0.395278 0.414752 0.028 Uiso 1 1 calc R U . . .
C3 C 0.46436(13) 0.51848(5) 0.27167(12) 0.0248(3) Uani 1 1 d . . . . .
C4 C 0.37440(14) 0.55436(5) 0.27030(13) 0.0271(3) Uani 1 1 d . . . . .
C5 C 0.40177(16) 0.59639(5) 0.21996(14) 0.0357(4) Uani 1 1 d . . . . .
H5 H 0.343205 0.621168 0.220706 0.043 Uiso 1 1 calc R U . . .
C6 C 0.51212(17) 0.60282(5) 0.16901(15) 0.0396(4) Uani 1 1 d . . . . .
H6 H 0.530126 0.631973 0.136661 0.047 Uiso 1 1 calc R U . . .
C7 C 0.59641(16) 0.56663(5) 0.16525(14) 0.0347(4) Uani 1 1 d . . . . .
H7 H 0.670521 0.570878 0.127036 0.042 Uiso 1 1 calc R U . . .
C8 C 0.57514(14) 0.52401(5) 0.21629(13) 0.0277(3) Uani 1 1 d . . . . .
C9 C 0.25075(14) 0.54754(5) 0.32359(13) 0.0304(3) Uani 1 1 d . . . . .
H9 H 0.231375 0.513755 0.320766 0.037 Uiso 1 1 calc R U . . .
C10 C 0.26481(16) 0.56205(6) 0.45291(15) 0.0406(4) Uani 1 1 d . . . . .
H10A H 0.334444 0.544700 0.496573 0.061 Uiso 1 1 calc R U . . .
H10B H 0.185653 0.555619 0.486445 0.061 Uiso 1 1 calc R U . . .
H10C H 0.283375 0.595160 0.458876 0.061 Uiso 1 1 calc R U . . .
C11 C 0.13809(16) 0.57231(7) 0.25507(17) 0.0459(4) Uani 1 1 d . . . . .
H11A H 0.149046 0.605752 0.264320 0.069 Uiso 1 1 calc R U . . .
H11B H 0.059470 0.562847 0.285715 0.069 Uiso 1 1 calc R U . . .
H11C H 0.133530 0.564216 0.171245 0.069 Uiso 1 1 calc R U . . .
C12 C 0.66921(14) 0.48504(5) 0.20776(13) 0.0299(3) Uani 1 1 d . . . . .
H12 H 0.645326 0.459196 0.258967 0.036 Uiso 1 1 calc R U . . .
C13 C 0.80545(16) 0.49917(7) 0.25101(16) 0.0453(4) Uani 1 1 d . . . . .
H13A H 0.832551 0.523572 0.199943 0.068 Uiso 1 1 calc R U . . .
H13B H 0.861554 0.472392 0.248581 0.068 Uiso 1 1 calc R U . . .
H13C H 0.809676 0.510613 0.332240 0.068 Uiso 1 1 calc R U . . .
C14 C 0.66196(16) 0.46696(6) 0.08114(14) 0.0371(4) Uani 1 1 d . . . . .
H14A H 0.574983 0.456999 0.054706 0.056 Uiso 1 1 calc R U . . .
H14B H 0.719928 0.440743 0.078339 0.056 Uiso 1 1 calc R U . . .
H14C H 0.686337 0.491555 0.029242 0.056 Uiso 1 1 calc R U . . .
C15 C 0.46443(13) 0.31028(5) 0.35995(13) 0.0273(3) Uani 1 1 d . . . . .
H15A H 0.425775 0.280546 0.332184 0.033 Uiso 1 1 calc R U . . .
H15B H 0.442564 0.315643 0.440911 0.033 Uiso 1 1 calc R U . . .
C16 C 0.60805(14) 0.30612(6) 0.36505(15) 0.0356(4) Uani 1 1 d . . . . .
H16A H 0.648547 0.333873 0.403603 0.043 Uiso 1 1 calc R U . . .
H16B H 0.637419 0.278872 0.413041 0.043 Uiso 1 1 calc R U . . .
C17 C 0.64795(16) 0.30123(6) 0.24173(17) 0.0419(4) Uani 1 1 d . . . . .
H17A H 0.741748 0.301319 0.246386 0.050 Uiso 1 1 calc R U . . .
H17B H 0.616676 0.271480 0.206882 0.050 Uiso 1 1 calc R U . . .
C18 C 0.59412(14) 0.34079(6) 0.16374(15) 0.0345(4) Uani 1 1 d . . . . .
H18A H 0.616574 0.336398 0.082609 0.041 Uiso 1 1 calc R U . . .
H18B H 0.631750 0.370287 0.194486 0.041 Uiso 1 1 calc R U . . .
C19 C 0.45046(13) 0.34283(5) 0.16102(13) 0.0265(3) Uani 1 1 d . . . . .
H19A H 0.417891 0.369040 0.110632 0.032 Uiso 1 1 calc R U . . .
H19B H 0.413480 0.314167 0.124328 0.032 Uiso 1 1 calc R U . . .
C20 C 0.2204(2) 0.35014(8) 0.58981(15) 0.0573(5) Uani 1 1 d . . . . .
H20A H 0.230106 0.316498 0.591825 0.086 Uiso 1 1 calc R U . . .
H20B H 0.172896 0.359972 0.654211 0.086 Uiso 1 1 calc R U . . .
H20C H 0.304384 0.364684 0.599161 0.086 Uiso 1 1 calc R U . . .
C21 C -0.03495(17) 0.34483(7) 0.44341(18) 0.0493(5) Uani 1 1 d . . . . .
H21A H -0.089531 0.358136 0.376677 0.074 Uiso 1 1 calc R U . . .
H21B H -0.067838 0.353228 0.517360 0.074 Uiso 1 1 calc R U . . .
H21C H -0.033982 0.311143 0.435675 0.074 Uiso 1 1 calc R U . . .
C22 C 0.11666(18) 0.43278(6) 0.44964(17) 0.0447(4) Uani 1 1 d . . . . .
H22A H 0.201397 0.446638 0.463224 0.067 Uiso 1 1 calc R U . . .
H22B H 0.067619 0.441465 0.513954 0.067 Uiso 1 1 calc R U . . .
H22C H 0.073133 0.443923 0.374447 0.067 Uiso 1 1 calc R U . . .
C23 C 0.01422(16) 0.23912(6) 0.18243(17) 0.0442(4) Uani 1 1 d . . . . .
H23A H -0.048559 0.254100 0.226368 0.066 Uiso 1 1 calc R U . . .
H23B H 0.001893 0.205602 0.183440 0.066 Uiso 1 1 calc R U . . .
H23C H 0.003678 0.250137 0.100626 0.066 Uiso 1 1 calc R U . . .
C24 C 0.1921(2) 0.22614(6) 0.40432(16) 0.0483(5) Uani 1 1 d . . . . .
H24A H 0.276509 0.232248 0.446108 0.072 Uiso 1 1 calc R U . . .
H24B H 0.179349 0.192741 0.396024 0.072 Uiso 1 1 calc R U . . .
H24C H 0.127231 0.239168 0.449247 0.072 Uiso 1 1 calc R U . . .
C25 C 0.28922(16) 0.21920(6) 0.16740(16) 0.0414(4) Uani 1 1 d . . . . .
H25A H 0.296321 0.234475 0.091778 0.062 Uiso 1 1 calc R U . . .
H25B H 0.255031 0.188023 0.152978 0.062 Uiso 1 1 calc R U . . .
H25C H 0.373310 0.217301 0.212948 0.062 Uiso 1 1 calc R U . . .
C26 C 0.13491(18) 0.34556(7) -0.05829(15) 0.0466(4) Uani 1 1 d . . . . .
H26A H 0.224517 0.350215 -0.068479 0.070 Uiso 1 1 calc R U . . .
H26B H 0.081436 0.359411 -0.124963 0.070 Uiso 1 1 calc R U . . .
H26C H 0.117077 0.312421 -0.055084 0.070 Uiso 1 1 calc R U . . .
C27 C 0.11303(17) 0.43809(6) 0.06163(15) 0.0413(4) Uani 1 1 d . . . . .
H27A H 0.089797 0.454228 0.131523 0.062 Uiso 1 1 calc R U . . .
H27B H 0.055651 0.447517 -0.007849 0.062 Uiso 1 1 calc R U . . .
H27C H 0.200557 0.445910 0.049803 0.062 Uiso 1 1 calc R U . . .
C28 C -0.07507(15) 0.36393(6) 0.09171(16) 0.0408(4) Uani 1 1 d . . . . .
H28A H -0.091167 0.330800 0.098986 0.061 Uiso 1 1 calc R U . . .
H28B H -0.123988 0.375775 0.019805 0.061 Uiso 1 1 calc R U . . .
H28C H -0.100767 0.380112 0.160565 0.061 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 N2 2.0640(12) . ?
Al1 Si1 2.4662(5) . ?
Al1 Si3 2.4781(5) . ?
Al1 Si2 2.4869(5) . ?
Si1 C20 1.8800(19) . ?
Si1 C22 1.8881(18) . ?
Si1 C21 1.8887(17) . ?
Si2 C23 1.8862(17) . ?
Si2 C24 1.8865(17) . ?
Si2 C25 1.8932(17) . ?
Si3 C28 1.8879(16) . ?
Si3 C26 1.8881(18) . ?
Si3 C27 1.8884(17) . ?
N1 C3 1.4316(18) . ?
N1 C1 1.4660(17) . ?
N1 H1 0.855(18) . ?
N2 C2 1.4968(17) . ?
N2 C19 1.5042(17) . ?
N2 C15 1.5085(17) . ?
C1 C2 1.5162(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.406(2) . ?
C3 C4 1.410(2) . ?
C4 C5 1.391(2) . ?
C4 C9 1.521(2) . ?
C5 C6 1.378(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(2) . ?
C7 H7 0.9500 . ?
C8 C12 1.517(2) . ?
C9 C10 1.524(2) . ?
C9 C11 1.528(2) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.527(2) . ?
C12 C14 1.530(2) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.522(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.522(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.521(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.522(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
N2 Al1 Si1 108.32(4) . . ?
N2 Al1 Si3 113.50(4) . . ?
Si1 Al1 Si3 111.74(2) . . ?
N2 Al1 Si2 105.90(4) . . ?
Si1 Al1 Si2 108.82(2) . . ?
Si3 Al1 Si2 108.31(2) . . ?
C20 Si1 C22 106.27(10) . . ?
C20 Si1 C21 106.28(10) . . ?
C22 Si1 C21 105.66(9) . . ?
C20 Si1 Al1 116.99(7) . . ?
C22 Si1 Al1 114.12(6) . . ?
C21 Si1 Al1 106.70(6) . . ?
C23 Si2 C24 105.28(9) . . ?
C23 Si2 C25 104.95(8) . . ?
C24 Si2 C25 105.47(9) . . ?
C23 Si2 Al1 111.10(6) . . ?
C24 Si2 Al1 112.11(6) . . ?
C25 Si2 Al1 117.02(6) . . ?
C28 Si3 C26 105.68(8) . . ?
C28 Si3 C27 104.14(8) . . ?
C26 Si3 C27 106.73(8) . . ?
C28 Si3 Al1 106.14(6) . . ?
C26 Si3 Al1 114.22(6) . . ?
C27 Si3 Al1 118.72(6) . . ?
C3 N1 C1 117.65(11) . . ?
C3 N1 H1 109.6(12) . . ?
C1 N1 H1 109.8(12) . . ?
C2 N2 C19 111.97(10) . . ?
C2 N2 C15 107.86(10) . . ?
C19 N2 C15 108.51(11) . . ?
C2 N2 Al1 113.17(8) . . ?
C19 N2 Al1 108.34(8) . . ?
C15 N2 Al1 106.78(8) . . ?
N1 C1 C2 107.75(11) . . ?
N1 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
N2 C2 C1 115.26(11) . . ?
N2 C2 H2A 108.5 . . ?
C1 C2 H2A 108.5 . . ?
N2 C2 H2B 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C8 C3 C4 120.71(13) . . ?
C8 C3 N1 118.64(13) . . ?
C4 C3 N1 120.57(13) . . ?
C5 C4 C3 118.46(14) . . ?
C5 C4 C9 120.64(14) . . ?
C3 C4 C9 120.90(13) . . ?
C6 C5 C4 121.36(15) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 119.65(15) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 121.48(15) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C3 118.19(14) . . ?
C7 C8 C12 119.51(13) . . ?
C3 C8 C12 122.27(13) . . ?
C4 C9 C10 111.04(12) . . ?
C4 C9 C11 113.19(13) . . ?
C10 C9 C11 110.36(14) . . ?
C4 C9 H9 107.3 . . ?
C10 C9 H9 107.3 . . ?
C11 C9 H9 107.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C13 112.60(13) . . ?
C8 C12 C14 110.74(13) . . ?
C13 C12 C14 109.78(13) . . ?
C8 C12 H12 107.9 . . ?
C13 C12 H12 107.9 . . ?
C14 C12 H12 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 114.72(12) . . ?
N2 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
N2 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C17 C16 C15 110.89(13) . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 110.15(13) . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 C19 110.37(13) . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
N2 C19 C18 113.73(12) . . ?
N2 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
N2 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si3 C28 H28A 109.5 . . ?
Si3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_refine_diff_density_max         0.302
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_FO6951_2b
_database_code_depnum_ccdc_archive 'CCDC 2079199'
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C40 H43 Al N2, 2(C6 H6)'
_chemical_formula_sum            'C52 H55 Al N2'
_chemical_formula_weight         734.96

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   8.1677(2)
_cell_length_b                   12.8522(4)
_cell_length_c                   40.6365(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4265.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    22721
_cell_measurement_theta_min      3.607
_cell_measurement_theta_max      74.265

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.058
_exptl_absorpt_coefficient_mu    0.682
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22721
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.607
_diffrn_reflns_theta_max         74.265
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8387
_reflns_number_gt                6722
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_max     0.949
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²+0.8259P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2269 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.03(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8387
_refine_ls_number_parameters     560
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1578
_refine_ls_wR_factor_gt          0.1390
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.34176(14) 0.72796(9) 0.28976(3) 0.0234(3) Uani 1 1 d . . . . .
N1 N 0.3291(4) 0.7122(2) 0.33414(8) 0.0221(7) Uani 1 1 d . . . . .
N2 N 0.5848(4) 0.7102(3) 0.29330(8) 0.0248(7) Uani 1 1 d . . . . .
C1 C 0.4867(5) 0.7204(4) 0.35089(10) 0.0301(9) Uani 1 1 d . . . . .
H1A H 0.521678 0.651286 0.359062 0.036 Uiso 1 1 calc R U . . .
H1B H 0.478309 0.768401 0.369858 0.036 Uiso 1 1 calc R U . . .
C2 C 0.6100(5) 0.7619(4) 0.32581(10) 0.0323(10) Uani 1 1 d . . . . .
H2A H 0.596165 0.838055 0.323385 0.039 Uiso 1 1 calc R U . . .
H2B H 0.722763 0.748435 0.333684 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1926(5) 0.6866(3) 0.35408(9) 0.0214(8) Uani 1 1 d . . . . .
C4 C 0.0938(5) 0.7665(3) 0.36745(9) 0.0219(7) Uani 1 1 d . . . . .
C5 C -0.0381(5) 0.7395(3) 0.38743(9) 0.0240(8) Uani 1 1 d . . . . .
H5A H -0.103016 0.793419 0.396653 0.029 Uiso 1 1 calc R U . . .
C6 C -0.0783(5) 0.6372(3) 0.39437(10) 0.0241(8) Uani 1 1 d . . . . .
C7 C 0.0149(5) 0.5590(3) 0.37982(9) 0.0236(8) Uani 1 1 d . . . . .
H7A H -0.014089 0.488394 0.383464 0.028 Uiso 1 1 calc R U . . .
C8 C 0.1496(5) 0.5817(3) 0.36004(9) 0.0221(8) Uani 1 1 d . . . . .
C9 C -0.2200(5) 0.6113(3) 0.41686(11) 0.0300(9) Uani 1 1 d . . . . .
H9A H -0.284061 0.674413 0.421108 0.045 Uiso 1 1 calc R U . . .
H9B H -0.177942 0.583840 0.437703 0.045 Uiso 1 1 calc R U . . .
H9C H -0.289912 0.559024 0.406353 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2467(5) 0.4940(3) 0.34388(10) 0.0221(8) Uani 1 1 d . . . . .
H10A H 0.308919 0.527083 0.325451 0.027 Uiso 1 1 calc R U . . .
C11 C 0.1345(5) 0.4135(3) 0.32778(9) 0.0223(8) Uani 1 1 d . . . . .
C12 C 0.0620(5) 0.4369(3) 0.29755(10) 0.0277(9) Uani 1 1 d . . . . .
H12A H 0.081844 0.502497 0.287565 0.033 Uiso 1 1 calc R U . . .
C13 C -0.0382(5) 0.3655(4) 0.28201(10) 0.0307(9) Uani 1 1 d . . . . .
H13A H -0.085890 0.382593 0.261388 0.037 Uiso 1 1 calc R U . . .
C14 C -0.0699(5) 0.2698(3) 0.29604(10) 0.0291(9) Uani 1 1 d . . . . .
H14A H -0.139114 0.221107 0.285288 0.035 Uiso 1 1 calc R U . . .
C15 C 0.0009(5) 0.2460(3) 0.32603(10) 0.0272(9) Uani 1 1 d . . . . .
H15A H -0.019846 0.180278 0.335900 0.033 Uiso 1 1 calc R U . . .
C16 C 0.1024(5) 0.3171(3) 0.34196(10) 0.0244(8) Uani 1 1 d . . . . .
H16A H 0.149770 0.299784 0.362585 0.029 Uiso 1 1 calc R U . . .
C17 C 0.3747(5) 0.4418(3) 0.36562(10) 0.0246(8) Uani 1 1 d . . . . .
C18 C 0.3668(5) 0.4406(3) 0.39987(11) 0.0291(9) Uani 1 1 d . . . . .
H18A H 0.280671 0.476232 0.410804 0.035 Uiso 1 1 calc R U . . .
C19 C 0.4847(6) 0.3874(4) 0.41826(12) 0.0355(10) Uani 1 1 d . . . . .
H19A H 0.477118 0.386286 0.441588 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6119(6) 0.3367(4) 0.40284(13) 0.0391(11) Uani 1 1 d . . . . .
H20A H 0.692438 0.301187 0.415420 0.047 Uiso 1 1 calc R U . . .
C21 C 0.6211(5) 0.3378(3) 0.36901(14) 0.0386(11) Uani 1 1 d . . . . .
H21A H 0.708829 0.303294 0.358232 0.046 Uiso 1 1 calc R U . . .
C22 C 0.5037(5) 0.3889(3) 0.35062(12) 0.0324(10) Uani 1 1 d . . . . .
H22A H 0.511025 0.387900 0.327293 0.039 Uiso 1 1 calc R U . . .
C23 C 0.1290(5) 0.8805(3) 0.35877(10) 0.0235(8) Uani 1 1 d . . . . .
H23A H 0.204380 0.878954 0.339385 0.028 Uiso 1 1 calc R U . . .
C24 C -0.0249(5) 0.9380(3) 0.34741(10) 0.0249(8) Uani 1 1 d . . . . .
C25 C -0.0552(6) 0.9504(3) 0.31411(10) 0.0297(9) Uani 1 1 d . . . . .
H25A H 0.018621 0.921431 0.298547 0.036 Uiso 1 1 calc R U . . .
C26 C -0.1919(6) 1.0045(3) 0.30311(13) 0.0400(12) Uani 1 1 d . . . . .
H26A H -0.209656 1.012918 0.280157 0.048 Uiso 1 1 calc R U . . .
C27 C -0.3017(6) 1.0459(4) 0.32517(14) 0.0428(12) Uani 1 1 d . . . . .
H27A H -0.396206 1.081846 0.317645 0.051 Uiso 1 1 calc R U . . .
C28 C -0.2723(6) 1.0343(4) 0.35871(14) 0.0392(11) Uani 1 1 d . . . . .
H28A H -0.347258 1.062631 0.374169 0.047 Uiso 1 1 calc R U . . .
C29 C -0.1346(5) 0.9817(3) 0.36980(11) 0.0291(9) Uani 1 1 d . . . . .
H29A H -0.114860 0.975468 0.392756 0.035 Uiso 1 1 calc R U . . .
C30 C 0.2174(5) 0.9419(3) 0.38534(10) 0.0242(8) Uani 1 1 d . . . . .
C31 C 0.2518(6) 0.9050(4) 0.41635(12) 0.0346(10) Uani 1 1 d . . . . .
H31A H 0.220611 0.836237 0.422206 0.041 Uiso 1 1 calc R U . . .
C32 C 0.3323(7) 0.9678(4) 0.43932(12) 0.0443(12) Uani 1 1 d . . . . .
H32A H 0.354219 0.941218 0.460688 0.053 Uiso 1 1 calc R U . . .
C33 C 0.3801(6) 1.0668(4) 0.43154(13) 0.0415(12) Uani 1 1 d . . . . .
H33A H 0.434795 1.108876 0.447317 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3476(6) 1.1050(4) 0.40026(12) 0.0361(10) Uani 1 1 d . . . . .
H34A H 0.380473 1.173569 0.394539 0.043 Uiso 1 1 calc R U . . .
C35 C 0.2678(5) 1.0440(3) 0.37749(12) 0.0308(9) Uani 1 1 d . . . . .
H35A H 0.246250 1.070995 0.356160 0.037 Uiso 1 1 calc R U . . .
C36 C 0.6787(5) 0.7646(4) 0.26698(10) 0.0330(9) Uani 1 1 d . . . . .
H36A H 0.796827 0.763348 0.272415 0.040 Uiso 1 1 calc R U . . .
H36B H 0.643416 0.838215 0.265800 0.040 Uiso 1 1 calc R U . . .
C37 C 0.6514(6) 0.7129(4) 0.23398(11) 0.0370(10) Uani 1 1 d . . . . .
H37A H 0.715492 0.749824 0.216905 0.044 Uiso 1 1 calc R U . . .
H37B H 0.534180 0.717632 0.227995 0.044 Uiso 1 1 calc R U . . .
C38 C 0.7034(6) 0.5982(4) 0.23499(13) 0.0442(12) Uani 1 1 d . . . . .
H38A H 0.676125 0.564262 0.213822 0.053 Uiso 1 1 calc R U . . .
H38B H 0.823268 0.593350 0.238287 0.053 Uiso 1 1 calc R U . . .
C39 C 0.6154(6) 0.5430(4) 0.26294(12) 0.0397(11) Uani 1 1 d . . . . .
H39A H 0.496769 0.539651 0.258049 0.048 Uiso 1 1 calc R U . . .
H39B H 0.656933 0.470938 0.264866 0.048 Uiso 1 1 calc R U . . .
C40 C 0.6416(5) 0.5997(3) 0.29516(11) 0.0332(10) Uani 1 1 d . . . . .
H40A H 0.581143 0.563327 0.312857 0.040 Uiso 1 1 calc R U . . .
H40B H 0.759513 0.598352 0.300823 0.040 Uiso 1 1 calc R U . . .
C1A C 0.8325(7) 0.1864(5) 0.46981(17) 0.0599(16) Uani 1 1 d . . . . .
H1AA H 0.777614 0.123063 0.474652 0.072 Uiso 1 1 calc R U . . .
C2A C 0.9601(7) 0.1877(4) 0.44734(14) 0.0467(13) Uani 1 1 d . . . . .
H2AA H 0.991999 0.125510 0.436440 0.056 Uiso 1 1 calc R U . . .
C3A C 1.0400(6) 0.2794(4) 0.44093(11) 0.0407(11) Uani 1 1 d . . . . .
H3AA H 1.127996 0.280632 0.425642 0.049 Uiso 1 1 calc R U . . .
C4A C 0.9935(7) 0.3687(5) 0.45647(13) 0.0465(13) Uani 1 1 d . . . . .
H4AA H 1.050312 0.431755 0.452153 0.056 Uiso 1 1 calc R U . . .
C5A C 0.8658(9) 0.3682(5) 0.47819(13) 0.0580(16) Uani 1 1 d . . . . .
H5AA H 0.832641 0.431065 0.488518 0.070 Uiso 1 1 calc R U . . .
C6A C 0.7857(8) 0.2773(6) 0.48511(15) 0.0648(18) Uani 1 1 d . . . . .
H6AA H 0.697852 0.276852 0.500442 0.078 Uiso 1 1 calc R U . . .
C1B C 0.212(3) 0.6484(17) 0.4681(5) 0.053(5) Uani 0.60(3) 1 d . U P A 1
H1BA H 0.152061 0.663637 0.448586 0.064 Uiso 0.60(3) 1 calc R U P A 1
C2B C 0.136(2) 0.6529(15) 0.4987(6) 0.055(5) Uani 0.60(3) 1 d . U P A 1
H2BA H 0.024378 0.672963 0.499992 0.066 Uiso 0.60(3) 1 calc R U P A 1
C3B C 0.219(3) 0.629(2) 0.5274(7) 0.056(5) Uani 0.60(3) 1 d . U P A 1
H3BA H 0.166934 0.630747 0.548261 0.067 Uiso 0.60(3) 1 calc R U P A 1
C4B C 0.382(3) 0.6019(16) 0.5242(5) 0.054(6) Uani 0.60(3) 1 d . U P A 1
H4BA H 0.442220 0.586131 0.543556 0.065 Uiso 0.60(3) 1 calc R U P A 1
C5B C 0.461(3) 0.5967(15) 0.4949(7) 0.055(5) Uani 0.60(3) 1 d . U P A 1
H5BA H 0.572449 0.576574 0.493807 0.066 Uiso 0.60(3) 1 calc R U P A 1
C6B C 0.374(3) 0.6216(19) 0.4665(5) 0.054(6) Uani 0.60(3) 1 d . U P A 1
H6BA H 0.427418 0.619946 0.445768 0.065 Uiso 0.60(3) 1 calc R U P A 1
C1C C 0.169(4) 0.6785(19) 0.4782(9) 0.050(6) Uani 0.40(3) 1 d . U P A 2
H1CA H 0.080389 0.711587 0.467098 0.060 Uiso 0.40(3) 1 calc R U P A 2
C2C C 0.167(5) 0.669(2) 0.5124(10) 0.064(8) Uani 0.40(3) 1 d . U P A 2
H2CA H 0.079043 0.696904 0.524931 0.077 Uiso 0.40(3) 1 calc R U P A 2
C3C C 0.294(6) 0.620(2) 0.5277(6) 0.055(9) Uani 0.40(3) 1 d . U P A 2
H3CA H 0.292765 0.611077 0.550854 0.066 Uiso 0.40(3) 1 calc R U P A 2
C4C C 0.425(3) 0.5842(19) 0.5095(10) 0.054(8) Uani 0.40(3) 1 d . U P A 2
H4CA H 0.515136 0.551715 0.520185 0.064 Uiso 0.40(3) 1 calc R U P A 2
C5C C 0.424(4) 0.5949(18) 0.4775(8) 0.046(6) Uani 0.40(3) 1 d . U P A 2
H5CA H 0.517046 0.570208 0.465743 0.055 Uiso 0.40(3) 1 calc R U P A 2
C6C C 0.303(5) 0.638(2) 0.4599(8) 0.052(7) Uani 0.40(3) 1 d . U P A 2
H6CA H 0.306382 0.641022 0.436559 0.063 Uiso 0.40(3) 1 calc R U P A 2
H1AL H 0.247(6) 0.655(4) 0.2684(11) 0.036(13) Uiso 1 1 d . . . . .
H2AL H 0.348(6) 0.859(3) 0.2742(10) 0.022(11) 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 N1 1.818(3) . ?
Al1 N2 2.004(3) . ?
Al1 H1AL 1.50(5) . ?
Al1 H2AL 1.80(4) . ?
N1 C3 1.417(5) . ?
N1 C1 1.460(5) . ?
N2 C36 1.490(5) . ?
N2 C2 1.493(5) . ?
N2 C40 1.496(5) . ?
C1 C2 1.529(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.414(5) . ?
C3 C4 1.414(5) . ?
C4 C5 1.393(5) . ?
C4 C23 1.535(5) . ?
C5 C6 1.384(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.392(6) . ?
C6 C9 1.511(5) . ?
C7 C8 1.393(5) . ?
C7 H7A 0.9500 . ?
C8 C10 1.527(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C17 1.525(6) . ?
C10 C11 1.529(5) . ?
C10 H10A 1.0000 . ?
C11 C16 1.390(6) . ?
C11 C12 1.396(6) . ?
C12 C13 1.382(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.381(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.383(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.393(6) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.393(6) . ?
C17 C22 1.394(6) . ?
C18 C19 1.397(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.377(7) . ?
C19 H19A 0.9500 . ?
C20 C21 1.377(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.381(7) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C30 1.520(6) . ?
C23 C24 1.530(6) . ?
C23 H23A 1.0000 . ?
C24 C25 1.385(6) . ?
C24 C29 1.395(6) . ?
C25 C26 1.389(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.376(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.392(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.387(6) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C31 1.375(6) . ?
C30 C35 1.411(6) . ?
C31 C32 1.398(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.369(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.388(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.377(6) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.513(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.535(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.520(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.514(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C1A C6A 1.378(10) . ?
C1A C2A 1.386(9) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.372(8) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.365(8) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.366(8) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.369(10) . ?
C5A H5AA 0.9500 . ?
C6A H6AA 0.9500 . ?
C1B C6B 1.37(2) . ?
C1B C2B 1.39(2) . ?
C1B H1BA 0.9500 . ?
C2B C3B 1.38(3) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.38(2) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.35(2) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.39(2) . ?
C5B H5BA 0.9500 . ?
C6B H6BA 0.9500 . ?
C1C C2C 1.40(4) . ?
C1C C6C 1.42(4) . ?
C1C H1CA 0.9500 . ?
C2C C3C 1.36(4) . ?
C2C H2CA 0.9500 . ?
C3C C4C 1.38(3) . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.31(3) . ?
C4C H4CA 0.9500 . ?
C5C C6C 1.34(3) . ?
C5C H5CA 0.9500 . ?
C6C H6CA 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
N1 Al1 N2 88.41(15) . . ?
N1 Al1 H1AL 118.4(19) . . ?
N2 Al1 H1AL 119(2) . . ?
N1 Al1 H2AL 117.0(13) . . ?
N2 Al1 H2AL 96.0(15) . . ?
H1AL Al1 H2AL 114(2) . . ?
C3 N1 C1 116.3(3) . . ?
C3 N1 Al1 129.6(3) . . ?
C1 N1 Al1 113.9(2) . . ?
C36 N2 C2 110.8(3) . . ?
C36 N2 C40 108.8(3) . . ?
C2 N2 C40 109.6(3) . . ?
C36 N2 Al1 113.9(3) . . ?
C2 N2 Al1 98.6(2) . . ?
C40 N2 Al1 114.8(3) . . ?
N1 C1 C2 107.2(3) . . ?
N1 C1 H1A 110.3 . . ?
C2 C1 H1A 110.3 . . ?
N1 C1 H1B 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
N2 C2 C1 110.1(3) . . ?
N2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.2 . . ?
C8 C3 C4 119.0(3) . . ?
C8 C3 N1 121.0(3) . . ?
C4 C3 N1 120.0(3) . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 C23 121.1(3) . . ?
C3 C4 C23 119.8(3) . . ?
C6 C5 C4 122.6(4) . . ?
C6 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
C5 C6 C7 117.9(4) . . ?
C5 C6 C9 120.9(4) . . ?
C7 C6 C9 121.1(4) . . ?
C6 C7 C8 121.7(4) . . ?
C6 C7 H7A 119.1 . . ?
C8 C7 H7A 119.1 . . ?
C7 C8 C3 119.6(4) . . ?
C7 C8 C10 120.2(3) . . ?
C3 C8 C10 120.1(3) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C17 C10 C8 115.6(3) . . ?
C17 C10 C11 111.1(3) . . ?
C8 C10 C11 111.9(3) . . ?
C17 C10 H10A 105.8 . . ?
C8 C10 H10A 105.8 . . ?
C11 C10 H10A 105.8 . . ?
C16 C11 C12 118.4(4) . . ?
C16 C11 C10 122.6(4) . . ?
C12 C11 C10 119.0(4) . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
C13 C14 C15 118.9(4) . . ?
C13 C14 H14A 120.6 . . ?
C15 C14 H14A 120.6 . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C11 C16 C15 120.3(4) . . ?
C11 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C18 C17 C22 117.8(4) . . ?
C18 C17 C10 123.5(4) . . ?
C22 C17 C10 118.7(4) . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C21 C22 C17 121.3(4) . . ?
C21 C22 H22A 119.3 . . ?
C17 C22 H22A 119.3 . . ?
C30 C23 C24 110.7(3) . . ?
C30 C23 C4 115.0(3) . . ?
C24 C23 C4 112.1(3) . . ?
C30 C23 H23A 106.1 . . ?
C24 C23 H23A 106.1 . . ?
C4 C23 H23A 106.1 . . ?
C25 C24 C29 118.4(4) . . ?
C25 C24 C23 119.8(4) . . ?
C29 C24 C23 121.7(4) . . ?
C24 C25 C26 121.1(4) . . ?
C24 C25 H25A 119.5 . . ?
C26 C25 H25A 119.5 . . ?
C27 C26 C25 120.5(5) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C26 C27 C28 118.9(4) . . ?
C26 C27 H27A 120.5 . . ?
C28 C27 H27A 120.5 . . ?
C29 C28 C27 120.7(5) . . ?
C29 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C28 C29 C24 120.3(4) . . ?
C28 C29 H29A 119.8 . . ?
C24 C29 H29A 119.8 . . ?
C31 C30 C35 117.9(4) . . ?
C31 C30 C23 124.7(4) . . ?
C35 C30 C23 117.4(4) . . ?
C30 C31 C32 120.6(5) . . ?
C30 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C33 C32 C31 121.1(5) . . ?
C33 C32 H32A 119.4 . . ?
C31 C32 H32A 119.4 . . ?
C32 C33 C34 119.1(4) . . ?
C32 C33 H33A 120.5 . . ?
C34 C33 H33A 120.5 . . ?
C35 C34 C33 120.3(4) . . ?
C35 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
C34 C35 C30 121.0(4) . . ?
C34 C35 H35A 119.5 . . ?
C30 C35 H35A 119.5 . . ?
N2 C36 C37 110.7(3) . . ?
N2 C36 H36A 109.5 . . ?
C37 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C36 C37 C38 110.9(4) . . ?
C36 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.0 . . ?
C39 C38 C37 109.7(4) . . ?
C39 C38 H38A 109.7 . . ?
C37 C38 H38A 109.7 . . ?
C39 C38 H38B 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 C38 110.8(4) . . ?
C40 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
N2 C40 C39 111.7(4) . . ?
N2 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
N2 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
C6A C1A C2A 119.8(6) . . ?
C6A C1A H1AA 120.1 . . ?
C2A C1A H1AA 120.1 . . ?
C3A C2A C1A 119.5(5) . . ?
C3A C2A H2AA 120.2 . . ?
C1A C2A H2AA 120.2 . . ?
C4A C3A C2A 120.2(5) . . ?
C4A C3A H3AA 119.9 . . ?
C2A C3A H3AA 119.9 . . ?
C3A C4A C5A 120.5(6) . . ?
C3A C4A H4AA 119.8 . . ?
C5A C4A H4AA 119.8 . . ?
C4A C5A C6A 120.1(6) . . ?
C4A C5A H5AA 119.9 . . ?
C6A C5A H5AA 119.9 . . ?
C5A C6A C1A 119.9(5) . . ?
C5A C6A H6AA 120.1 . . ?
C1A C6A H6AA 120.1 . . ?
C6B C1B C2B 118.8(16) . . ?
C6B C1B H1BA 120.6 . . ?
C2B C1B H1BA 120.6 . . ?
C3B C2B C1B 121.8(18) . . ?
C3B C2B H2BA 119.1 . . ?
C1B C2B H2BA 119.1 . . ?
C4B C3B C2B 117(2) . . ?
C4B C3B H3BA 121.7 . . ?
C2B C3B H3BA 121.7 . . ?
C5B C4B C3B 124(3) . . ?
C5B C4B H4BA 118.2 . . ?
C3B C4B H4BA 118.2 . . ?
C4B C5B C6B 118(2) . . ?
C4B C5B H5BA 120.8 . . ?
C6B C5B H5BA 120.8 . . ?
C1B C6B C5B 120.8(17) . . ?
C1B C6B H6BA 119.6 . . ?
C5B C6B H6BA 119.6 . . ?
C2C C1C C6C 120(3) . . ?
C2C C1C H1CA 120.2 . . ?
C6C C1C H1CA 120.2 . . ?
C3C C2C C1C 119(2) . . ?
C3C C2C H2CA 120.5 . . ?
C1C C2C H2CA 120.5 . . ?
C2C C3C C4C 120(2) . . ?
C2C C3C H3CA 119.9 . . ?
C4C C3C H3CA 119.9 . . ?
C5C C4C C3C 119(2) . . ?
C5C C4C H4CA 120.3 . . ?
C3C C4C H4CA 120.3 . . ?
C4C C5C C6C 125(3) . . ?
C4C C5C H5CA 117.4 . . ?
C6C C5C H5CA 117.4 . . ?
C5C C6C C1C 116(3) . . ?
C5C C6C H6CA 121.8 . . ?
C1C C6C H6CA 121.8 . . ?

_refine_diff_density_max         0.244
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_FO6948_4a
_database_code_depnum_ccdc_archive 'CCDC 2079201'
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H62 Al2 N4 S2'
_chemical_formula_sum            'C38 H62 Al2 N4 S2'
_chemical_formula_weight         692.99

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.1324(1)
_cell_length_b                   11.5558(1)
_cell_length_c                   18.8226(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.684(1)
_cell_angle_gamma                90
_cell_volume                     1968.56(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    23280
_cell_measurement_theta_min      4.501
_cell_measurement_theta_max      74.285

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    1.882
_shelx_estimated_absorpt_T_min   0.697
_shelx_estimated_absorpt_T_max   0.800
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23280
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.501
_diffrn_reflns_theta_max         74.285
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3978
_reflns_number_gt                3710
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+0.5070P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3978
_refine_ls_number_parameters     212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0790
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.59179(3) 0.48172(3) 0.56519(2) 0.02187(9) Uani 1 1 d . . . . .
S1 S 0.62960(3) 0.43476(2) 0.45530(2) 0.02609(9) Uani 1 1 d . . . . .
N1 N 0.63313(10) 0.38193(8) 0.63932(5) 0.0253(2) Uani 1 1 d . . . . .
N2 N 0.73522(10) 0.59567(8) 0.61837(5) 0.0257(2) Uani 1 1 d . . . . .
C1 C 0.72736(15) 0.42914(11) 0.70112(7) 0.0344(3) Uani 1 1 d . . . . .
H1A H 0.829874 0.400753 0.702050 0.041 Uiso 1 1 calc R U . . .
H1B H 0.690812 0.405035 0.746063 0.041 Uiso 1 1 calc R U . . .
C2 C 0.72285(15) 0.56044(11) 0.69410(7) 0.0345(3) Uani 1 1 d . . . . .
H2A H 0.628971 0.590008 0.707997 0.041 Uiso 1 1 calc R U . . .
H2B H 0.805322 0.594730 0.726848 0.041 Uiso 1 1 calc R U . . .
C3 C 0.57109(12) 0.27031(10) 0.64685(6) 0.0248(2) Uani 1 1 d . . . . .
C4 C 0.63234(13) 0.17207(10) 0.61746(6) 0.0277(2) Uani 1 1 d . . . . .
C5 C 0.56579(15) 0.06454(11) 0.62344(7) 0.0347(3) Uani 1 1 d . . . . .
H5 H 0.606188 -0.001599 0.603231 0.042 Uiso 1 1 calc R U . . .
C6 C 0.44260(16) 0.05185(12) 0.65801(8) 0.0388(3) Uani 1 1 d . . . . .
H6 H 0.399285 -0.022248 0.661840 0.047 Uiso 1 1 calc R U . . .
C7 C 0.38303(14) 0.14800(12) 0.68697(7) 0.0357(3) Uani 1 1 d . . . . .
H7 H 0.298432 0.139164 0.710866 0.043 Uiso 1 1 calc R U . . .
C8 C 0.44420(13) 0.25771(10) 0.68195(6) 0.0286(2) Uani 1 1 d . . . . .
C9 C 0.76994(14) 0.17856(11) 0.58031(7) 0.0323(3) Uani 1 1 d . . . . .
H9 H 0.798263 0.261830 0.577301 0.039 Uiso 1 1 calc R U . . .
C10 C 0.74215(18) 0.13025(13) 0.50405(8) 0.0448(3) Uani 1 1 d . . . . .
H10A H 0.718734 0.047622 0.505820 0.067 Uiso 1 1 calc R U . . .
H10B H 0.830846 0.140764 0.480643 0.067 Uiso 1 1 calc R U . . .
H10C H 0.659077 0.171400 0.476826 0.067 Uiso 1 1 calc R U . . .
C11 C 0.89790(17) 0.11481(18) 0.62429(10) 0.0581(5) Uani 1 1 d . . . . .
H11A H 0.920825 0.151946 0.671271 0.087 Uiso 1 1 calc R U . . .
H11B H 0.985021 0.117603 0.599072 0.087 Uiso 1 1 calc R U . . .
H11C H 0.869925 0.033996 0.630739 0.087 Uiso 1 1 calc R U . . .
C12 C 0.37171(13) 0.36066(11) 0.71349(7) 0.0319(3) Uani 1 1 d . . . . .
H12 H 0.424583 0.432077 0.700979 0.038 Uiso 1 1 calc R U . . .
C13 C 0.20906(15) 0.37337(15) 0.68222(8) 0.0447(3) Uani 1 1 d . . . . .
H13A H 0.200554 0.376847 0.629807 0.067 Uiso 1 1 calc R U . . .
H13B H 0.169195 0.444619 0.700369 0.067 Uiso 1 1 calc R U . . .
H13C H 0.153227 0.306777 0.696453 0.067 Uiso 1 1 calc R U . . .
C14 C 0.38616(16) 0.35308(14) 0.79522(8) 0.0428(3) Uani 1 1 d . . . . .
H14A H 0.330711 0.285945 0.808986 0.064 Uiso 1 1 calc R U . . .
H14B H 0.346466 0.423710 0.814233 0.064 Uiso 1 1 calc R U . . .
H14C H 0.490551 0.344708 0.814828 0.064 Uiso 1 1 calc R U . . .
C15 C 0.89262(13) 0.58253(11) 0.60505(7) 0.0334(3) Uani 1 1 d . . . . .
H15A H 0.918731 0.499335 0.606997 0.040 Uiso 1 1 calc R U . . .
H15B H 0.957643 0.622180 0.643854 0.040 Uiso 1 1 calc R U . . .
C16 C 0.92196(14) 0.63135(13) 0.53342(8) 0.0389(3) Uani 1 1 d . . . . .
H16A H 0.872566 0.581956 0.494404 0.047 Uiso 1 1 calc R U . . .
H16B H 1.029513 0.629223 0.530892 0.047 Uiso 1 1 calc R U . . .
C17 C 0.86691(16) 0.75512(12) 0.52196(8) 0.0418(3) Uani 1 1 d . . . . .
H17A H 0.928383 0.807522 0.555239 0.050 Uiso 1 1 calc R U . . .
H17B H 0.875580 0.779673 0.472309 0.050 Uiso 1 1 calc R U . . .
C18 C 0.70701(15) 0.76316(11) 0.53508(7) 0.0362(3) Uani 1 1 d . . . . .
H18A H 0.673572 0.844599 0.530051 0.043 Uiso 1 1 calc R U . . .
H18B H 0.644418 0.716417 0.498819 0.043 Uiso 1 1 calc R U . . .
C19 C 0.68971(14) 0.71982(10) 0.60930(7) 0.0311(3) Uani 1 1 d . . . . .
H19A H 0.751054 0.767519 0.645512 0.037 Uiso 1 1 calc R U . . .
H19B H 0.585292 0.727976 0.617384 0.037 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 N1 1.8105(10) . ?
Al1 N2 2.0250(10) . ?
Al1 S1 2.2099(4) . ?
Al1 S1 2.2270(4) 3_666 ?
Al1 Al1 2.8129(6) 3_666 ?
N1 C3 1.4235(14) . ?
N1 C1 1.4573(15) . ?
N2 C19 1.4971(15) . ?
N2 C15 1.4995(15) . ?
N2 C2 1.5012(16) . ?
C1 C2 1.5231(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.4108(17) . ?
C3 C8 1.4161(16) . ?
C4 C5 1.3944(17) . ?
C4 C9 1.5194(16) . ?
C5 C6 1.3807(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.3809(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.3936(17) . ?
C7 H7 0.9500 . ?
C8 C12 1.5202(17) . ?
C9 C11 1.5280(19) . ?
C9 C10 1.5294(19) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.5289(19) . ?
C12 C13 1.5299(17) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.518(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.522(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.516(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.5121(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N2 88.79(4) . . ?
N1 Al1 S1 121.50(4) . . ?
N2 Al1 S1 116.78(3) . . ?
N1 Al1 S1 120.03(4) . 3_666 ?
N2 Al1 S1 108.42(3) . 3_666 ?
S1 Al1 S1 101.311(15) . 3_666 ?
N1 Al1 Al1 143.76(4) . 3_666 ?
N2 Al1 Al1 127.17(3) . 3_666 ?
S1 Al1 Al1 50.927(12) . 3_666 ?
S1 Al1 Al1 50.384(12) 3_666 3_666 ?
Al1 S1 Al1 78.688(15) . 3_666 ?
C3 N1 C1 117.39(9) . . ?
C3 N1 Al1 127.53(7) . . ?
C1 N1 Al1 114.63(7) . . ?
C19 N2 C15 109.62(9) . . ?
C19 N2 C2 108.24(9) . . ?
C15 N2 C2 109.08(10) . . ?
C19 N2 Al1 114.55(7) . . ?
C15 N2 Al1 115.01(7) . . ?
C2 N2 Al1 99.62(7) . . ?
N1 C1 C2 107.30(10) . . ?
N1 C1 H1A 110.3 . . ?
C2 C1 H1A 110.3 . . ?
N1 C1 H1B 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
N2 C2 C1 110.36(10) . . ?
N2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C8 119.49(10) . . ?
C4 C3 N1 120.41(10) . . ?
C8 C3 N1 120.07(10) . . ?
C5 C4 C3 119.04(11) . . ?
C5 C4 C9 118.51(11) . . ?
C3 C4 C9 122.44(10) . . ?
C6 C5 C4 121.61(12) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 119.30(12) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C8 121.50(12) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C3 119.05(11) . . ?
C7 C8 C12 119.08(11) . . ?
C3 C8 C12 121.86(11) . . ?
C4 C9 C11 110.28(11) . . ?
C4 C9 C10 111.73(11) . . ?
C11 C9 C10 110.57(13) . . ?
C4 C9 H9 108.0 . . ?
C11 C9 H9 108.0 . . ?
C10 C9 H9 108.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C14 111.38(10) . . ?
C8 C12 C13 112.09(11) . . ?
C14 C12 C13 109.95(11) . . ?
C8 C12 H12 107.7 . . ?
C14 C12 H12 107.7 . . ?
C13 C12 H12 107.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 113.44(10) . . ?
N2 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
N2 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 C17 112.39(12) . . ?
C15 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 109.98(11) . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C19 C18 C17 110.61(11) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
N2 C19 C18 111.16(10) . . ?
N2 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
N2 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?

_refine_diff_density_max         0.259
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_FO6933_10a
_database_code_depnum_ccdc_archive 'CCDC 2079209'
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H62 Cl2 Ga2 N4'
_chemical_formula_sum            'C38 H62 Cl2 Ga2 N4'
_chemical_formula_weight         785.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   8.9859(3)
_cell_length_b                   12.6693(6)
_cell_length_c                   17.0024(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.529(3)
_cell_angle_gamma                90
_cell_volume                     1926.63(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    14269
_cell_measurement_theta_min      2.407
_cell_measurement_theta_max      27.472

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    1.569
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14269
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.407
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4405
_reflns_number_gt                3789
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²+2.8184P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4405
_refine_ls_number_parameters     212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.38126(3) 0.52795(2) 0.46489(2) 0.02107(9) Uani 1 1 d . . . . .
Cl1 Cl 0.21868(8) 0.56221(6) 0.55563(4) 0.02979(17) Uani 1 1 d . . . . .
N1 N 0.3496(3) 0.62357(18) 0.37982(13) 0.0233(5) Uani 1 1 d . . . . .
N2 N 0.2482(2) 0.42434(19) 0.39300(14) 0.0240(5) Uani 1 1 d . . . . .
C1 C 0.2245(3) 0.5952(3) 0.32192(18) 0.0322(7) Uani 1 1 d . . . . .
H1A H 0.262543 0.575944 0.271080 0.039 Uiso 1 1 calc R U . . .
H1B H 0.156129 0.656133 0.312622 0.039 Uiso 1 1 calc R U . . .
C2 C 0.1412(3) 0.5025(2) 0.35334(19) 0.0301(7) Uani 1 1 d . . . . .
H2A H 0.073029 0.528188 0.391539 0.036 Uiso 1 1 calc R U . . .
H2B H 0.080040 0.467741 0.309182 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3321(4) 0.3713(3) 0.33228(18) 0.0332(7) Uani 1 1 d . . . . .
H3A H 0.391645 0.424706 0.306540 0.040 Uiso 1 1 calc R U . . .
H3B H 0.259951 0.339945 0.291160 0.040 Uiso 1 1 calc R U . . .
C4 C 0.4350(4) 0.2861(3) 0.3677(2) 0.0384(8) Uani 1 1 d . . . . .
H4A H 0.514945 0.318732 0.403873 0.046 Uiso 1 1 calc R U . . .
H4B H 0.482961 0.250238 0.324941 0.046 Uiso 1 1 calc R U . . .
C5 C 0.3530(4) 0.2052(3) 0.4127(2) 0.0422(9) Uani 1 1 d . . . . .
H5A H 0.425842 0.156196 0.440594 0.051 Uiso 1 1 calc R U . . .
H5B H 0.285232 0.163571 0.375219 0.051 Uiso 1 1 calc R U . . .
C6 C 0.2630(4) 0.2595(3) 0.4721(2) 0.0368(8) Uani 1 1 d . . . . .
H6A H 0.201852 0.206370 0.497077 0.044 Uiso 1 1 calc R U . . .
H6B H 0.332076 0.292010 0.514086 0.044 Uiso 1 1 calc R U . . .
C7 C 0.1613(3) 0.3439(2) 0.43318(18) 0.0298(6) Uani 1 1 d . . . . .
H7A H 0.087020 0.310671 0.394029 0.036 Uiso 1 1 calc R U . . .
H7B H 0.106322 0.378866 0.473698 0.036 Uiso 1 1 calc R U . . .
C8 C 0.4120(3) 0.7252(2) 0.37017(16) 0.0250(6) Uani 1 1 d . . . . .
C9 C 0.5455(3) 0.7373(2) 0.33304(17) 0.0275(6) Uani 1 1 d . . . . .
C10 C 0.6048(4) 0.8384(3) 0.32485(18) 0.0350(7) Uani 1 1 d . . . . .
H10A H 0.694181 0.846735 0.299882 0.042 Uiso 1 1 calc R U . . .
C11 C 0.5353(4) 0.9264(3) 0.3525(2) 0.0398(8) Uani 1 1 d . . . . .
H11A H 0.577459 0.994468 0.347117 0.048 Uiso 1 1 calc R U . . .
C12 C 0.4047(4) 0.9149(3) 0.3879(2) 0.0390(8) Uani 1 1 d . . . . .
H12A H 0.357603 0.975753 0.406698 0.047 Uiso 1 1 calc R U . . .
C13 C 0.3398(3) 0.8161(2) 0.39685(17) 0.0298(6) Uani 1 1 d . . . . .
C14 C 0.6238(3) 0.6426(3) 0.30135(18) 0.0321(7) Uani 1 1 d . . . . .
H14A H 0.593869 0.578640 0.330460 0.038 Uiso 1 1 calc R U . . .
C15 C 0.5748(4) 0.6266(4) 0.2136(2) 0.0536(11) Uani 1 1 d . . . . .
H15A H 0.466151 0.617002 0.206114 0.080 Uiso 1 1 calc R U . . .
H15B H 0.624157 0.563879 0.194572 0.080 Uiso 1 1 calc R U . . .
H15C H 0.602693 0.688618 0.183872 0.080 Uiso 1 1 calc R U . . .
C16 C 0.7948(4) 0.6502(3) 0.3115(2) 0.0437(8) Uani 1 1 d . . . . .
H16A H 0.828643 0.662486 0.367296 0.066 Uiso 1 1 calc R U . . .
H16B H 0.827228 0.708830 0.279667 0.066 Uiso 1 1 calc R U . . .
H16C H 0.837888 0.584124 0.294104 0.066 Uiso 1 1 calc R U . . .
C17 C 0.1922(4) 0.8103(3) 0.43372(18) 0.0333(7) Uani 1 1 d . . . . .
H17A H 0.162261 0.734431 0.435872 0.040 Uiso 1 1 calc R U . . .
C18 C 0.0680(4) 0.8700(3) 0.3834(2) 0.0430(8) Uani 1 1 d . . . . .
H18A H -0.026885 0.861313 0.406702 0.065 Uiso 1 1 calc R U . . .
H18B H 0.058240 0.841520 0.329571 0.065 Uiso 1 1 calc R U . . .
H18C H 0.093401 0.945128 0.381927 0.065 Uiso 1 1 calc R U . . .
C19 C 0.2050(4) 0.8541(3) 0.5182(2) 0.0470(9) Uani 1 1 d . . . . .
H19A H 0.107830 0.848559 0.539607 0.071 Uiso 1 1 calc R U . . .
H19B H 0.235589 0.928300 0.517619 0.071 Uiso 1 1 calc R U . . .
H19C H 0.279583 0.813376 0.551329 0.071 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 N1 1.887(2) . ?
Ga1 N2 2.089(2) . ?
Ga1 Cl1 2.2665(8) . ?
Ga1 Ga1 2.4474(6) 3_666 ?
N1 C8 1.420(4) . ?
N1 C1 1.466(4) . ?
N2 C7 1.489(4) . ?
N2 C2 1.495(4) . ?
N2 C3 1.495(4) . ?
C1 C2 1.518(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.509(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.512(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.518(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.516(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.417(4) . ?
C8 C9 1.417(4) . ?
C9 C10 1.399(4) . ?
C9 C14 1.516(4) . ?
C10 C11 1.381(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.377(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.395(4) . ?
C12 H12A 0.9500 . ?
C13 C17 1.522(4) . ?
C14 C15 1.528(5) . ?
C14 C16 1.533(4) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.534(5) . ?
C17 C18 1.538(4) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
N1 Ga1 N2 85.38(10) . . ?
N1 Ga1 Cl1 109.84(8) . . ?
N2 Ga1 Cl1 98.54(7) . . ?
N1 Ga1 Ga1 128.28(7) . 3_666 ?
N2 Ga1 Ga1 121.77(7) . 3_666 ?
Cl1 Ga1 Ga1 108.20(3) . 3_666 ?
C8 N1 C1 115.5(2) . . ?
C8 N1 Ga1 129.70(18) . . ?
C1 N1 Ga1 113.98(18) . . ?
C7 N2 C2 108.5(2) . . ?
C7 N2 C3 109.3(2) . . ?
C2 N2 C3 109.3(2) . . ?
C7 N2 Ga1 117.22(18) . . ?
C2 N2 Ga1 98.90(17) . . ?
C3 N2 Ga1 112.82(18) . . ?
N1 C1 C2 109.0(2) . . ?
N1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N2 C2 C1 110.7(2) . . ?
N2 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 C4 112.1(3) . . ?
N2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 C5 112.1(3) . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C6 110.3(3) . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C7 C6 C5 111.5(3) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 C6 111.2(2) . . ?
N2 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C13 C8 C9 119.2(3) . . ?
C13 C8 N1 120.1(3) . . ?
C9 C8 N1 120.7(3) . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 C14 119.7(3) . . ?
C8 C9 C14 121.0(3) . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11A 120.2 . . ?
C10 C11 H11A 120.2 . . ?
C11 C12 C13 121.7(3) . . ?
C11 C12 H12A 119.2 . . ?
C13 C12 H12A 119.2 . . ?
C12 C13 C8 119.0(3) . . ?
C12 C13 C17 118.5(3) . . ?
C8 C13 C17 122.5(3) . . ?
C9 C14 C15 110.6(3) . . ?
C9 C14 C16 113.9(3) . . ?
C15 C14 C16 108.1(3) . . ?
C9 C14 H14A 108.0 . . ?
C15 C14 H14A 108.0 . . ?
C16 C14 H14A 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 C19 112.3(3) . . ?
C13 C17 C18 111.2(3) . . ?
C19 C17 C18 109.1(3) . . ?
C13 C17 H17A 108.0 . . ?
C19 C17 H17A 108.0 . . ?
C18 C17 H17A 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_refine_diff_density_max         0.656
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_FO6950_5a
_database_code_depnum_ccdc_archive 'CCDC 2079203'
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H32 B Cl N2'
_chemical_formula_sum            'C19 H32 B Cl N2'
_chemical_formula_weight         334.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   17.3711(2)
_cell_length_b                   12.4969(2)
_cell_length_c                   18.2513(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3962.08(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    20700
_cell_measurement_theta_min      4.846
_cell_measurement_theta_max      74.331

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    1.687
_shelx_estimated_absorpt_T_min   0.748
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20700
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.846
_diffrn_reflns_theta_max         74.331
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3963
_reflns_number_gt                3515
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+1.3446P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3963
_refine_ls_number_parameters     216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0869
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.73212(7) 0.66633(10) 0.25208(7) 0.0183(3) Uani 1 1 d . . . . .
Cl1 Cl 0.83509(2) 0.62823(3) 0.21316(2) 0.02788(10) Uani 1 1 d . . . . .
N1 N 0.73176(6) 0.68461(7) 0.33116(5) 0.0177(2) Uani 1 1 d . . . . .
N2 N 0.71386(6) 0.78681(8) 0.22287(5) 0.0200(2) Uani 1 1 d . . . . .
C1 C 0.74244(8) 0.79634(10) 0.35200(7) 0.0248(3) Uani 1 1 d . . . . .
H1A H 0.787413 0.804717 0.384813 0.030 Uiso 1 1 calc R U . . .
H1B H 0.696103 0.824715 0.376902 0.030 Uiso 1 1 calc R U . . .
C2 C 0.75580(8) 0.85274(10) 0.27915(7) 0.0260(3) Uani 1 1 d . . . . .
H2A H 0.735080 0.926511 0.280601 0.031 Uiso 1 1 calc R U . . .
H2B H 0.811459 0.856077 0.267727 0.031 Uiso 1 1 calc R U . . .
C3 C 0.72188(7) 0.60795(9) 0.38809(6) 0.0174(2) Uani 1 1 d . . . . .
C4 C 0.78529(7) 0.57680(9) 0.43135(6) 0.0201(2) Uani 1 1 d . . . . .
C5 C 0.77285(7) 0.50841(10) 0.49079(7) 0.0241(3) Uani 1 1 d . . . . .
H5 H 0.815186 0.487920 0.520601 0.029 Uiso 1 1 calc R U . . .
C6 C 0.70012(8) 0.46992(10) 0.50712(7) 0.0254(3) Uani 1 1 d . . . . .
H6 H 0.692446 0.424819 0.548375 0.031 Uiso 1 1 calc R U . . .
C7 C 0.63878(7) 0.49774(10) 0.46281(7) 0.0235(3) Uani 1 1 d . . . . .
H7 H 0.589189 0.469569 0.473284 0.028 Uiso 1 1 calc R U . . .
C8 C 0.64792(7) 0.56610(9) 0.40316(6) 0.0195(2) Uani 1 1 d . . . . .
C9 C 0.86647(7) 0.61635(10) 0.41561(7) 0.0245(3) Uani 1 1 d . . . . .
H9 H 0.864126 0.663702 0.371498 0.029 Uiso 1 1 calc R U . . .
C10 C 0.89800(8) 0.68275(12) 0.47945(8) 0.0357(3) Uani 1 1 d . . . . .
H10A H 0.862012 0.740845 0.490757 0.054 Uiso 1 1 calc R U . . .
H10B H 0.948040 0.713020 0.465837 0.054 Uiso 1 1 calc R U . . .
H10C H 0.904122 0.636883 0.522612 0.054 Uiso 1 1 calc R U . . .
C11 C 0.92093(8) 0.52334(12) 0.39814(9) 0.0348(3) Uani 1 1 d . . . . .
H11A H 0.923092 0.474512 0.440107 0.052 Uiso 1 1 calc R U . . .
H11B H 0.972562 0.551314 0.388088 0.052 Uiso 1 1 calc R U . . .
H11C H 0.901959 0.484688 0.355047 0.052 Uiso 1 1 calc R U . . .
C12 C 0.57815(7) 0.59608(10) 0.35755(7) 0.0222(3) Uani 1 1 d . . . . .
H12 H 0.597173 0.633292 0.312550 0.027 Uiso 1 1 calc R U . . .
C13 C 0.52620(8) 0.67431(12) 0.39872(8) 0.0351(3) Uani 1 1 d . . . . .
H13A H 0.507443 0.640529 0.443773 0.053 Uiso 1 1 calc R U . . .
H13B H 0.482336 0.693735 0.367680 0.053 Uiso 1 1 calc R U . . .
H13C H 0.555490 0.738836 0.411120 0.053 Uiso 1 1 calc R U . . .
C14 C 0.53225(9) 0.49835(12) 0.33279(9) 0.0385(4) Uani 1 1 d . . . . .
H14A H 0.566119 0.449460 0.305899 0.058 Uiso 1 1 calc R U . . .
H14B H 0.490024 0.521265 0.300822 0.058 Uiso 1 1 calc R U . . .
H14C H 0.511137 0.461608 0.375762 0.058 Uiso 1 1 calc R U . . .
C15 C 0.62890(7) 0.81150(10) 0.22832(7) 0.0235(3) Uani 1 1 d . . . . .
H15A H 0.620957 0.889180 0.220850 0.028 Uiso 1 1 calc R U . . .
H15B H 0.610615 0.793361 0.278176 0.028 Uiso 1 1 calc R U . . .
C16 C 0.58149(7) 0.75013(11) 0.17248(7) 0.0273(3) Uani 1 1 d . . . . .
H16A H 0.526713 0.771034 0.176889 0.033 Uiso 1 1 calc R U . . .
H16B H 0.585421 0.672466 0.182522 0.033 Uiso 1 1 calc R U . . .
C17 C 0.60958(8) 0.77300(12) 0.09486(7) 0.0323(3) Uani 1 1 d . . . . .
H17A H 0.582569 0.725542 0.059852 0.039 Uiso 1 1 calc R U . . .
H17B H 0.597599 0.848025 0.081701 0.039 Uiso 1 1 calc R U . . .
C18 C 0.69600(8) 0.75454(11) 0.08951(7) 0.0281(3) Uani 1 1 d . . . . .
H18A H 0.706993 0.677357 0.095802 0.034 Uiso 1 1 calc R U . . .
H18B H 0.714100 0.776017 0.040220 0.034 Uiso 1 1 calc R U . . .
C19 C 0.73953(8) 0.81772(10) 0.14713(7) 0.0253(3) Uani 1 1 d . . . . .
H19A H 0.795406 0.804030 0.142005 0.030 Uiso 1 1 calc R U . . .
H19B H 0.730568 0.895165 0.139533 0.030 Uiso 1 1 calc R U . . .
H1B1 H 0.6911(8) 0.6002(12) 0.2251(8) 0.019(3) 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
B1 N1 1.4614(16) . ?
B1 N2 1.6285(16) . ?
B1 Cl1 1.9825(13) . ?
B1 H1B1 1.198(14) . ?
N1 C3 1.4236(15) . ?
N1 C1 1.4590(15) . ?
N2 C19 1.5030(15) . ?
N2 C2 1.5048(16) . ?
N2 C15 1.5110(16) . ?
C1 C2 1.5227(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.4101(17) . ?
C3 C8 1.4142(16) . ?
C4 C5 1.3978(17) . ?
C4 C9 1.5217(17) . ?
C5 C6 1.3843(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.3822(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.3928(17) . ?
C7 H7 0.9500 . ?
C8 C12 1.5173(17) . ?
C9 C10 1.5317(18) . ?
C9 C11 1.5323(18) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.5269(18) . ?
C12 C13 1.5281(18) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.5183(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.5255(18) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.522(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.5170(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 B1 N2 100.25(9) . . ?
N1 B1 Cl1 113.28(8) . . ?
N2 B1 Cl1 106.29(8) . . ?
N1 B1 H1B1 120.7(7) . . ?
N2 B1 H1B1 112.8(7) . . ?
Cl1 B1 H1B1 103.0(7) . . ?
C3 N1 C1 117.98(9) . . ?
C3 N1 B1 128.03(10) . . ?
C1 N1 B1 113.99(10) . . ?
C19 N2 C2 110.09(9) . . ?
C19 N2 C15 107.34(9) . . ?
C2 N2 C15 108.43(9) . . ?
C19 N2 B1 118.74(9) . . ?
C2 N2 B1 100.86(9) . . ?
C15 N2 B1 110.94(9) . . ?
N1 C1 C2 103.58(10) . . ?
N1 C1 H1A 111.0 . . ?
C2 C1 H1A 111.0 . . ?
N1 C1 H1B 111.0 . . ?
C2 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
N2 C2 C1 105.60(10) . . ?
N2 C2 H2A 110.6 . . ?
C1 C2 H2A 110.6 . . ?
N2 C2 H2B 110.6 . . ?
C1 C2 H2B 110.6 . . ?
H2A C2 H2B 108.8 . . ?
C4 C3 C8 119.91(11) . . ?
C4 C3 N1 120.01(10) . . ?
C8 C3 N1 120.03(10) . . ?
C5 C4 C3 118.86(11) . . ?
C5 C4 C9 119.24(11) . . ?
C3 C4 C9 121.91(11) . . ?
C6 C5 C4 121.37(11) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C7 C6 C5 119.36(11) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 121.58(12) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C3 118.85(11) . . ?
C7 C8 C12 119.29(11) . . ?
C3 C8 C12 121.84(10) . . ?
C4 C9 C10 111.33(11) . . ?
C4 C9 C11 111.41(11) . . ?
C10 C9 C11 110.40(11) . . ?
C4 C9 H9 107.8 . . ?
C10 C9 H9 107.8 . . ?
C11 C9 H9 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C14 112.46(11) . . ?
C8 C12 C13 111.09(10) . . ?
C14 C12 C13 110.42(11) . . ?
C8 C12 H12 107.5 . . ?
C14 C12 H12 107.5 . . ?
C13 C12 H12 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 112.49(10) . . ?
N2 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
N2 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 C17 110.81(11) . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C16 110.29(11) . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 111.62(11) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
N2 C19 C18 110.85(10) . . ?
N2 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?

_refine_diff_density_max         0.257
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_FO6949_8a
_database_code_depnum_ccdc_archive 'CCDC 2079206'
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H50 Al N3 Si2'
_chemical_formula_sum            'C25 H50 Al N3 Si2'
_chemical_formula_weight         475.84

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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.5020(4)
_cell_length_b                   16.5369(5)
_cell_length_c                   15.0602(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.035(4)
_cell_angle_gamma                90
_cell_volume                     2925.19(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    16571
_cell_measurement_theta_min      3.763
_cell_measurement_theta_max      74.180

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.077
_exptl_absorpt_coefficient_mu    1.499
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16571
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.763
_diffrn_reflns_theta_max         74.180
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5699
_reflns_number_gt                4787
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+0.5891P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5699
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1124
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.27057(4) 0.36906(3) 0.28367(3) 0.01317(13) Uani 1 1 d . . . . .
Si1 Si 0.00501(4) 0.31405(3) 0.20447(3) 0.01756(13) Uani 1 1 d . . . . .
Si2 Si 0.11110(4) 0.41103(3) 0.38210(3) 0.01615(13) Uani 1 1 d . . . . .
N1 N 0.36127(12) 0.28378(9) 0.27747(10) 0.0156(3) Uani 1 1 d . . . . .
N2 N 0.28555(12) 0.41186(9) 0.16045(10) 0.0162(3) Uani 1 1 d . . . . .
N3 N 0.12368(12) 0.35883(9) 0.28497(10) 0.0152(3) Uani 1 1 d . . . . .
C1 C 0.39943(15) 0.28499(11) 0.19593(13) 0.0191(4) Uani 1 1 d . . . . .
H1A H 0.401990 0.229281 0.172657 0.023 Uiso 1 1 calc R U . . .
H1B H 0.476752 0.308546 0.213952 0.023 Uiso 1 1 calc R U . . .
C2 C 0.31561(16) 0.33596(11) 0.11919(13) 0.0201(4) Uani 1 1 d . . . . .
H2A H 0.349671 0.350373 0.070868 0.024 Uiso 1 1 calc R U . . .
H2B H 0.245652 0.304212 0.087912 0.024 Uiso 1 1 calc R U . . .
C3 C 0.42725(14) 0.23295(10) 0.35320(12) 0.0149(3) Uani 1 1 d . . . . .
C4 C 0.39304(14) 0.15210(11) 0.35747(12) 0.0160(4) Uani 1 1 d . . . . .
C5 C 0.45458(16) 0.10341(11) 0.43323(13) 0.0198(4) Uani 1 1 d . . . . .
H5 H 0.430456 0.049362 0.436511 0.024 Uiso 1 1 calc R U . . .
C6 C 0.55034(16) 0.13229(11) 0.50393(13) 0.0212(4) Uani 1 1 d . . . . .
H6 H 0.591191 0.098534 0.555421 0.025 Uiso 1 1 calc R U . . .
C7 C 0.58576(16) 0.21089(12) 0.49862(13) 0.0222(4) Uani 1 1 d . . . . .
H7 H 0.651768 0.230617 0.546707 0.027 Uiso 1 1 calc R U . . .
C8 C 0.52641(15) 0.26176(11) 0.42399(13) 0.0178(4) Uani 1 1 d . . . . .
C9 C 0.28680(15) 0.11933(11) 0.28329(13) 0.0198(4) Uani 1 1 d . . . . .
H9 H 0.265072 0.157861 0.228824 0.024 Uiso 1 1 calc R U . . .
C10 C 0.18934(17) 0.11747(15) 0.32226(17) 0.0337(5) Uani 1 1 d . . . . .
H10A H 0.208032 0.080001 0.375831 0.051 Uiso 1 1 calc R U . . .
H10B H 0.119591 0.099427 0.272709 0.051 Uiso 1 1 calc R U . . .
H10C H 0.177686 0.171799 0.343302 0.051 Uiso 1 1 calc R U . . .
C11 C 0.30385(19) 0.03639(12) 0.24558(15) 0.0297(5) Uani 1 1 d . . . . .
H11A H 0.366706 0.039080 0.220765 0.045 Uiso 1 1 calc R U . . .
H11B H 0.233935 0.020246 0.194913 0.045 Uiso 1 1 calc R U . . .
H11C H 0.321836 -0.003385 0.296845 0.045 Uiso 1 1 calc R U . . .
C12 C 0.57253(16) 0.34656(12) 0.42262(15) 0.0240(4) Uani 1 1 d . . . . .
H12 H 0.518229 0.375666 0.367248 0.029 Uiso 1 1 calc R U . . .
C13 C 0.57939(19) 0.39379(13) 0.51160(17) 0.0349(5) Uani 1 1 d . . . . .
H13A H 0.503567 0.396773 0.517001 0.052 Uiso 1 1 calc R U . . .
H13B H 0.607309 0.448571 0.507639 0.052 Uiso 1 1 calc R U . . .
H13C H 0.631681 0.366316 0.567225 0.052 Uiso 1 1 calc R U . . .
C14 C 0.68819(17) 0.34426(14) 0.40903(18) 0.0357(5) Uani 1 1 d . . . . .
H14A H 0.742969 0.315163 0.461864 0.054 Uiso 1 1 calc R U . . .
H14B H 0.715155 0.399624 0.406837 0.054 Uiso 1 1 calc R U . . .
H14C H 0.680605 0.316537 0.349662 0.054 Uiso 1 1 calc R U . . .
C15 C 0.18296(16) 0.44924(12) 0.08943(12) 0.0220(4) Uani 1 1 d . . . . .
H15A H 0.117748 0.411640 0.076390 0.026 Uiso 1 1 calc R U . . .
H15B H 0.197737 0.457818 0.029600 0.026 Uiso 1 1 calc R U . . .
C16 C 0.15206(17) 0.52959(12) 0.12336(14) 0.0250(4) Uani 1 1 d . . . . .
H16A H 0.083897 0.552233 0.074361 0.030 Uiso 1 1 calc R U . . .
H16B H 0.133323 0.520824 0.181392 0.030 Uiso 1 1 calc R U . . .
C17 C 0.24975(18) 0.58925(12) 0.14385(15) 0.0287(5) Uani 1 1 d . . . . .
H17A H 0.230294 0.639580 0.170518 0.034 Uiso 1 1 calc R U . . .
H17B H 0.262795 0.603079 0.084421 0.034 Uiso 1 1 calc R U . . .
C18 C 0.35754(17) 0.55248(12) 0.21383(14) 0.0256(4) Uani 1 1 d . . . . .
H18A H 0.422551 0.589252 0.221348 0.031 Uiso 1 1 calc R U . . .
H18B H 0.348258 0.546795 0.276229 0.031 Uiso 1 1 calc R U . . .
C19 C 0.38319(16) 0.47016(11) 0.18093(14) 0.0209(4) Uani 1 1 d . . . . .
H19A H 0.402820 0.477257 0.123061 0.025 Uiso 1 1 calc R U . . .
H19B H 0.450389 0.446783 0.230295 0.025 Uiso 1 1 calc R U . . .
C20 C 0.03993(17) 0.25236(12) 0.11334(14) 0.0267(4) Uani 1 1 d . . . . .
H20A H 0.049230 0.288286 0.064743 0.040 Uiso 1 1 calc R U . . .
H20B H -0.022032 0.214113 0.084092 0.040 Uiso 1 1 calc R U . . .
H20C H 0.110812 0.222492 0.143622 0.040 Uiso 1 1 calc R U . . .
C21 C -0.07382(18) 0.24240(13) 0.25740(17) 0.0307(5) Uani 1 1 d . . . . .
H21A H -0.020112 0.217461 0.314272 0.046 Uiso 1 1 calc R U . . .
H21B H -0.110440 0.200208 0.211316 0.046 Uiso 1 1 calc R U . . .
H21C H -0.131914 0.272252 0.274153 0.046 Uiso 1 1 calc R U . . .
C22 C -0.10105(16) 0.39211(13) 0.13762(15) 0.0277(4) Uani 1 1 d . . . . .
H22A H -0.125500 0.424097 0.182021 0.042 Uiso 1 1 calc R U . . .
H22B H -0.167201 0.365191 0.092377 0.042 Uiso 1 1 calc R U . . .
H22C H -0.065808 0.427806 0.103562 0.042 Uiso 1 1 calc R U . . .
C23 C -0.02832(17) 0.39466(14) 0.40016(15) 0.0281(4) Uani 1 1 d . . . . .
H23A H -0.090835 0.404743 0.340734 0.042 Uiso 1 1 calc R U . . .
H23B H -0.034504 0.431886 0.448805 0.042 Uiso 1 1 calc R U . . .
H23C H -0.032543 0.338787 0.420398 0.042 Uiso 1 1 calc R U . . .
C24 C 0.22127(18) 0.37649(14) 0.49491(14) 0.0293(5) Uani 1 1 d . . . . .
H24A H 0.226249 0.317347 0.495095 0.044 Uiso 1 1 calc R U . . .
H24B H 0.199930 0.394347 0.548615 0.044 Uiso 1 1 calc R U . . .
H24C H 0.295279 0.399705 0.500053 0.044 Uiso 1 1 calc R U . . .
C25 C 0.11969(16) 0.52325(11) 0.36948(14) 0.0231(4) Uani 1 1 d . . . . .
H25A H 0.191179 0.537087 0.359883 0.035 Uiso 1 1 calc R U . . .
H25B H 0.117091 0.549759 0.426900 0.035 Uiso 1 1 calc R U . . .
H25C H 0.055311 0.541646 0.315039 0.035 Uiso 1 1 calc R U . . .
H1AL H 0.3302(18) 0.4323(13) 0.3571(15) 0.026(6) 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 N1 1.8319(15) . ?
Al1 N3 1.8509(15) . ?
Al1 N2 2.0538(15) . ?
Al1 H1AL 1.52(2) . ?
Si1 N3 1.7282(15) . ?
Si1 C22 1.877(2) . ?
Si1 C20 1.8776(19) . ?
Si1 C21 1.884(2) . ?
Si2 N3 1.7514(15) . ?
Si2 C25 1.872(2) . ?
Si2 C24 1.873(2) . ?
Si2 C23 1.8736(19) . ?
N1 C3 1.429(2) . ?
N1 C1 1.462(2) . ?
N2 C15 1.494(2) . ?
N2 C19 1.502(2) . ?
N2 C2 1.504(2) . ?
C1 C2 1.521(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.412(2) . ?
C3 C8 1.412(2) . ?
C4 C5 1.393(2) . ?
C4 C9 1.513(2) . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(3) . ?
C7 H7 0.9500 . ?
C8 C12 1.519(3) . ?
C9 C10 1.523(3) . ?
C9 C11 1.527(3) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.528(3) . ?
C12 C14 1.529(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.520(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.517(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.524(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.520(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
N1 Al1 N3 124.32(7) . . ?
N1 Al1 N2 88.26(6) . . ?
N3 Al1 N2 116.04(7) . . ?
N1 Al1 H1AL 114.1(8) . . ?
N3 Al1 H1AL 107.3(8) . . ?
N2 Al1 H1AL 104.3(8) . . ?
N3 Si1 C22 111.13(8) . . ?
N3 Si1 C20 112.76(8) . . ?
C22 Si1 C20 106.26(10) . . ?
N3 Si1 C21 114.87(9) . . ?
C22 Si1 C21 106.48(10) . . ?
C20 Si1 C21 104.71(9) . . ?
N3 Si2 C25 112.27(8) . . ?
N3 Si2 C24 111.03(9) . . ?
C25 Si2 C24 110.15(10) . . ?
N3 Si2 C23 113.85(8) . . ?
C25 Si2 C23 104.28(9) . . ?
C24 Si2 C23 104.83(10) . . ?
C3 N1 C1 114.40(14) . . ?
C3 N1 Al1 127.60(11) . . ?
C1 N1 Al1 114.71(11) . . ?
C15 N2 C19 108.62(14) . . ?
C15 N2 C2 108.92(14) . . ?
C19 N2 C2 108.66(14) . . ?
C15 N2 Al1 117.90(11) . . ?
C19 N2 Al1 110.78(11) . . ?
C2 N2 Al1 101.46(10) . . ?
Si1 N3 Si2 119.73(8) . . ?
Si1 N3 Al1 130.40(9) . . ?
Si2 N3 Al1 109.70(8) . . ?
N1 C1 C2 107.91(14) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N2 C2 C1 110.68(14) . . ?
N2 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C8 119.10(16) . . ?
C4 C3 N1 119.48(15) . . ?
C8 C3 N1 121.42(15) . . ?
C5 C4 C3 119.58(16) . . ?
C5 C4 C9 119.78(16) . . ?
C3 C4 C9 120.56(15) . . ?
C6 C5 C4 121.29(17) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C7 C6 C5 119.23(17) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 121.33(17) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C3 119.42(16) . . ?
C7 C8 C12 117.88(16) . . ?
C3 C8 C12 122.70(16) . . ?
C4 C9 C10 109.78(16) . . ?
C4 C9 C11 113.41(16) . . ?
C10 C9 C11 110.93(17) . . ?
C4 C9 H9 107.5 . . ?
C10 C9 H9 107.5 . . ?
C11 C9 H9 107.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C13 111.56(18) . . ?
C8 C12 C14 111.09(16) . . ?
C13 C12 C14 111.02(17) . . ?
C8 C12 H12 107.7 . . ?
C13 C12 H12 107.7 . . ?
C14 C12 H12 107.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 112.07(15) . . ?
N2 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N2 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 110.93(16) . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 109.92(16) . . ?
C16 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C19 C18 C17 111.54(17) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
N2 C19 C18 113.23(15) . . ?
N2 C19 H19A 108.9 . . ?
C18 C19 H19A 108.9 . . ?
N2 C19 H19B 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_refine_diff_density_max         0.487
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_FO7063_9a
_database_code_depnum_ccdc_archive 'CCDC 2079207'
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H32 Cl Ga N2'
_chemical_formula_sum            'C19 H32 Cl Ga N2'
_chemical_formula_weight         393.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.6665(3)
_cell_length_b                   8.5936(2)
_cell_length_c                   17.8625(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.261(1)
_cell_angle_gamma                90
_cell_volume                     1992.20(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    14377
_cell_measurement_theta_min      2.401
_cell_measurement_theta_max      27.482

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    1.517
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14377
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.401
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4514
_reflns_number_gt                3940
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0165P)²+2.6678P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4514
_refine_ls_number_parameters     216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0742
_refine_ls_wR_factor_gt          0.0710
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.26288(2) 0.49640(3) 0.78531(2) 0.01490(7) Uani 1 1 d . . . . .
Cl1 Cl 0.18347(5) 0.70607(7) 0.81203(3) 0.03041(14) Uani 1 1 d . . . . .
N1 N 0.23897(13) 0.4715(2) 0.67763(10) 0.0154(3) Uani 1 1 d . . . . .
N2 N 0.15191(13) 0.3268(2) 0.77555(10) 0.0160(3) Uani 1 1 d . . . . .
C1 C 0.15183(16) 0.3733(3) 0.63800(12) 0.0196(4) Uani 1 1 d . . . . .
H1A H 0.176228 0.270419 0.626373 0.023 Uiso 1 1 calc R U . . .
H1B H 0.110926 0.421717 0.587614 0.023 Uiso 1 1 calc R U . . .
C2 C 0.08550(16) 0.3543(3) 0.69224(12) 0.0214(5) Uani 1 1 d . . . . .
H2A H 0.043615 0.449277 0.689869 0.026 Uiso 1 1 calc R U . . .
H2B H 0.037906 0.265384 0.674106 0.026 Uiso 1 1 calc R U . . .
C3 C 0.29740(15) 0.5337(2) 0.63093(11) 0.0150(4) Uani 1 1 d . . . . .
C4 C 0.38888(17) 0.4595(3) 0.62921(12) 0.0207(4) Uani 1 1 d . . . . .
C5 C 0.44731(17) 0.5290(3) 0.58664(14) 0.0257(5) Uani 1 1 d . . . . .
H5A H 0.509487 0.480885 0.585687 0.031 Uiso 1 1 calc R U . . .
C6 C 0.41644(18) 0.6663(3) 0.54596(14) 0.0274(5) Uani 1 1 d . . . . .
H6A H 0.458153 0.713402 0.518591 0.033 Uiso 1 1 calc R U . . .
C7 C 0.32459(18) 0.7351(3) 0.54516(13) 0.0221(5) Uani 1 1 d . . . . .
H7A H 0.302588 0.827657 0.515598 0.027 Uiso 1 1 calc R U . . .
C8 C 0.26379(15) 0.6708(2) 0.58703(11) 0.0154(4) Uani 1 1 d . . . . .
C9 C 0.42306(19) 0.3037(3) 0.66927(14) 0.0275(5) Uani 1 1 d . . . . .
H9A H 0.374973 0.275867 0.699387 0.033 Uiso 1 1 calc R U . . .
C10 C 0.4163(2) 0.1758(3) 0.60848(15) 0.0347(6) Uani 1 1 d . . . . .
H10A H 0.347087 0.175110 0.569985 0.052 Uiso 1 1 calc R U . . .
H10B H 0.430300 0.074772 0.635113 0.052 Uiso 1 1 calc R U . . .
H10C H 0.467263 0.195621 0.581323 0.052 Uiso 1 1 calc R U . . .
C11 C 0.5319(2) 0.3107(4) 0.72752(17) 0.0515(9) Uani 1 1 d . . . . .
H11A H 0.534978 0.390627 0.767320 0.077 Uiso 1 1 calc R U . . .
H11B H 0.580723 0.336529 0.699264 0.077 Uiso 1 1 calc R U . . .
H11C H 0.549877 0.209389 0.753375 0.077 Uiso 1 1 calc R U . . .
C12 C 0.16283(16) 0.7498(2) 0.58376(12) 0.0179(4) Uani 1 1 d . . . . .
H12A H 0.128837 0.685940 0.615364 0.022 Uiso 1 1 calc R U . . .
C13 C 0.09026(18) 0.7570(3) 0.49895(13) 0.0304(5) Uani 1 1 d . . . . .
H13A H 0.075287 0.651161 0.478020 0.046 Uiso 1 1 calc R U . . .
H13B H 0.123084 0.815973 0.466377 0.046 Uiso 1 1 calc R U . . .
H13C H 0.025912 0.808366 0.498115 0.046 Uiso 1 1 calc R U . . .
C14 C 0.18095(19) 0.9125(3) 0.61956(15) 0.0284(5) Uani 1 1 d . . . . .
H14A H 0.114810 0.958899 0.617958 0.043 Uiso 1 1 calc R U . . .
H14B H 0.214058 0.977460 0.589340 0.043 Uiso 1 1 calc R U . . .
H14C H 0.225630 0.905817 0.674382 0.043 Uiso 1 1 calc R U . . .
C15 C 0.19780(17) 0.1670(3) 0.78307(12) 0.0213(4) Uani 1 1 d . . . . .
H15A H 0.242887 0.159697 0.749312 0.026 Uiso 1 1 calc R U . . .
H15B H 0.141748 0.089830 0.763707 0.026 Uiso 1 1 calc R U . . .
C16 C 0.26022(19) 0.1268(3) 0.86746(14) 0.0272(5) Uani 1 1 d . . . . .
H16A H 0.321314 0.195518 0.884935 0.033 Uiso 1 1 calc R U . . .
H16B H 0.284745 0.017953 0.869720 0.033 Uiso 1 1 calc R U . . .
C17 C 0.1958(2) 0.1459(3) 0.92268(14) 0.0323(6) Uani 1 1 d . . . . .
H17A H 0.239404 0.128433 0.977831 0.039 Uiso 1 1 calc R U . . .
H17B H 0.139498 0.068280 0.909596 0.039 Uiso 1 1 calc R U . . .
C18 C 0.1508(2) 0.3096(3) 0.91404(13) 0.0301(5) Uani 1 1 d . . . . .
H18A H 0.106559 0.320873 0.948257 0.036 Uiso 1 1 calc R U . . .
H18B H 0.207399 0.386481 0.931420 0.036 Uiso 1 1 calc R U . . .
C19 C 0.08769(17) 0.3424(3) 0.82912(13) 0.0235(5) Uani 1 1 d . . . . .
H19A H 0.029211 0.268637 0.812556 0.028 Uiso 1 1 calc R U . . .
H19B H 0.059211 0.449143 0.825050 0.028 Uiso 1 1 calc R U . . .
H1GA H 0.3597(19) 0.472(3) 0.8445(15) 0.028(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
Ga1 N1 1.8596(16) . ?
Ga1 N2 2.0708(17) . ?
Ga1 Cl1 2.2310(6) . ?
Ga1 H1GA 1.43(3) . ?
N1 C3 1.427(2) . ?
N1 C1 1.450(3) . ?
N2 C19 1.493(3) . ?
N2 C15 1.498(3) . ?
N2 C2 1.499(3) . ?
C1 C2 1.529(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.410(3) . ?
C3 C4 1.412(3) . ?
C4 C5 1.398(3) . ?
C4 C9 1.521(3) . ?
C5 C6 1.380(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.384(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.394(3) . ?
C7 H7A 0.9500 . ?
C8 C12 1.522(3) . ?
C9 C11 1.526(4) . ?
C9 C10 1.527(4) . ?
C9 H9A 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.526(3) . ?
C12 C13 1.530(3) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.521(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.523(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.524(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.518(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ga1 N2 86.86(7) . . ?
N1 Ga1 Cl1 112.01(6) . . ?
N2 Ga1 Cl1 101.17(5) . . ?
N1 Ga1 H1GA 124.8(10) . . ?
N2 Ga1 H1GA 116.3(10) . . ?
Cl1 Ga1 H1GA 111.2(10) . . ?
C3 N1 C1 117.19(16) . . ?
C3 N1 Ga1 127.76(13) . . ?
C1 N1 Ga1 115.03(13) . . ?
C19 N2 C15 109.78(16) . . ?
C19 N2 C2 109.11(16) . . ?
C15 N2 C2 109.85(16) . . ?
C19 N2 Ga1 116.42(14) . . ?
C15 N2 Ga1 111.26(12) . . ?
C2 N2 Ga1 99.92(12) . . ?
N1 C1 C2 108.20(16) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N2 C2 C1 110.55(16) . . ?
N2 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C8 C3 C4 120.10(18) . . ?
C8 C3 N1 119.58(18) . . ?
C4 C3 N1 120.33(19) . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 C9 119.3(2) . . ?
C3 C4 C9 122.05(19) . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 119.8(2) . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C6 C7 C8 121.1(2) . . ?
C6 C7 H7A 119.5 . . ?
C8 C7 H7A 119.5 . . ?
C7 C8 C3 118.96(19) . . ?
C7 C8 C12 119.22(19) . . ?
C3 C8 C12 121.82(17) . . ?
C4 C9 C11 112.1(2) . . ?
C4 C9 C10 110.94(19) . . ?
C11 C9 C10 110.0(2) . . ?
C4 C9 H9A 107.9 . . ?
C11 C9 H9A 107.9 . . ?
C10 C9 H9A 107.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C14 111.50(18) . . ?
C8 C12 C13 110.76(17) . . ?
C14 C12 C13 110.36(19) . . ?
C8 C12 H12A 108.0 . . ?
C14 C12 H12A 108.0 . . ?
C13 C12 H12A 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 112.71(17) . . ?
N2 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
N2 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 C17 111.0(2) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 109.35(19) . . ?
C16 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 C17 110.9(2) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.0 . . ?
N2 C19 C18 111.08(18) . . ?
N2 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
N2 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_FO6946_7a
_database_code_depnum_ccdc_archive 'CCDC 2079205'
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H32 Al Cl N2'
_chemical_formula_sum            'C19 H32 Al Cl N2'
_chemical_formula_weight         350.89

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   19.7757(2)
_cell_length_b                   14.2425(2)
_cell_length_c                   7.5367(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2122.75(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    25371
_cell_measurement_theta_min      3.825
_cell_measurement_theta_max      74.458

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.105
_exptl_absorpt_coefficient_mu    1.985
_shelx_estimated_absorpt_T_min   0.533
_shelx_estimated_absorpt_T_max   0.819
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25371
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.825
_diffrn_reflns_theta_max         74.458
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4281
_reflns_number_gt                4077
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_max     0.974
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1144P)²+1.3506P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.08(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4281
_refine_ls_number_parameters     228
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1850
_refine_ls_wR_factor_gt          0.1827
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.60838(7) 0.16145(9) 0.29535(17) 0.0339(4) Uani 1 1 d D . . . .
Cl1 Cl 0.68958(12) 0.1596(2) 0.4609(3) 0.0246(5) Uani 0.34 1 d . . P A 1
H1C1 H 0.5775(7) 0.0670(5) 0.329(5) 0.037 Uiso 0.34 1 d D U P B 1
Cl2 Cl 0.55794(8) 0.02943(8) 0.3222(2) 0.0310(4) Uani 0.66 1 d . . P A 2
H1C2 H 0.6690(4) 0.157(6) 0.4145(12) 0.047 Uiso 0.66 1 d D U P C 2
N1 N 0.55955(19) 0.2680(2) 0.2970(5) 0.0305(8) Uani 1 1 d . . . . .
N2 N 0.6217(2) 0.1761(3) 0.0347(5) 0.0343(8) Uani 1 1 d . . . . .
C1 C 0.5403(3) 0.3013(3) 0.1210(6) 0.0394(11) Uani 1 1 d . . . . .
H1A H 0.565794 0.358926 0.090787 0.047 Uiso 1 1 calc R U . . .
H1B H 0.491343 0.316076 0.118006 0.047 Uiso 1 1 calc R U . . .
C2 C 0.5565(3) 0.2234(4) -0.0107(6) 0.0431(12) Uani 1 1 d . . . . .
H2A H 0.519541 0.176549 -0.010131 0.052 Uiso 1 1 calc R U . . .
H2B H 0.559572 0.250212 -0.131664 0.052 Uiso 1 1 calc R U . . .
C3 C 0.5375(2) 0.3229(3) 0.4446(6) 0.0290(9) Uani 1 1 d . . . . .
C4 C 0.5793(2) 0.3955(3) 0.5098(6) 0.0333(9) Uani 1 1 d . . . . .
C5 C 0.5577(3) 0.4456(3) 0.6605(7) 0.0383(10) Uani 1 1 d . . . . .
H5A H 0.585641 0.493962 0.707052 0.046 Uiso 1 1 calc R U . . .
C6 C 0.4974(3) 0.4260(4) 0.7412(7) 0.0398(11) Uani 1 1 d . . . . .
H6A H 0.484180 0.459913 0.844097 0.048 Uiso 1 1 calc R U . . .
C7 C 0.4556(2) 0.3568(3) 0.6732(6) 0.0357(10) Uani 1 1 d . . . . .
H7A H 0.413239 0.344857 0.728081 0.043 Uiso 1 1 calc R U . . .
C8 C 0.4749(2) 0.3044(3) 0.5249(6) 0.0308(9) Uani 1 1 d . . . . .
C9 C 0.6444(3) 0.4239(3) 0.4212(7) 0.0401(11) Uani 1 1 d . . . . .
H9A H 0.651801 0.380890 0.318154 0.048 Uiso 1 1 calc R U . . .
C10 C 0.7059(3) 0.4171(6) 0.5412(11) 0.071(2) Uani 1 1 d . . . . .
H10A H 0.746039 0.438458 0.476527 0.107 Uiso 1 1 calc R U . . .
H10B H 0.712224 0.351802 0.578500 0.107 Uiso 1 1 calc R U . . .
H10C H 0.699088 0.456768 0.645976 0.107 Uiso 1 1 calc R U . . .
C11 C 0.6379(4) 0.5249(5) 0.3483(12) 0.077(2) Uani 1 1 d . . . . .
H11A H 0.679866 0.542552 0.287848 0.115 Uiso 1 1 calc R U . . .
H11B H 0.629445 0.568399 0.446587 0.115 Uiso 1 1 calc R U . . .
H11C H 0.600150 0.527855 0.264079 0.115 Uiso 1 1 calc R U . . .
C12 C 0.4276(2) 0.2300(3) 0.4533(7) 0.0359(10) Uani 1 1 d . . . . .
H12A H 0.450900 0.198521 0.351597 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3631(3) 0.2731(4) 0.3832(9) 0.0510(13) Uani 1 1 d . . . . .
H13A H 0.333543 0.223495 0.337453 0.076 Uiso 1 1 calc R U . . .
H13B H 0.373951 0.317184 0.287461 0.076 Uiso 1 1 calc R U . . .
H13C H 0.340027 0.306665 0.479212 0.076 Uiso 1 1 calc R U . . .
C14 C 0.4129(3) 0.1553(4) 0.5920(8) 0.0505(13) Uani 1 1 d . . . . .
H14A H 0.455319 0.125228 0.628074 0.076 Uiso 1 1 calc R U . . .
H14B H 0.382401 0.108064 0.541888 0.076 Uiso 1 1 calc R U . . .
H14C H 0.391586 0.184551 0.695560 0.076 Uiso 1 1 calc R U . . .
C15 C 0.6274(3) 0.0874(3) -0.0720(7) 0.0419(12) Uani 1 1 d . . . . .
H15A H 0.623942 0.102355 -0.199941 0.050 Uiso 1 1 calc R U . . .
H15B H 0.589808 0.044558 -0.040909 0.050 Uiso 1 1 calc R U . . .
C16 C 0.6948(3) 0.0391(4) -0.0351(9) 0.0530(14) Uani 1 1 d . . . . .
H16A H 0.696918 0.021162 0.091665 0.064 Uiso 1 1 calc R U . . .
H16B H 0.697741 -0.019032 -0.106719 0.064 Uiso 1 1 calc R U . . .
C17 C 0.7543(3) 0.1020(4) -0.0789(11) 0.0625(18) Uani 1 1 d . . . . .
H17A H 0.755638 0.113963 -0.208280 0.075 Uiso 1 1 calc R U . . .
H17B H 0.796965 0.070480 -0.044669 0.075 Uiso 1 1 calc R U . . .
C18 C 0.7478(3) 0.1946(4) 0.0203(9) 0.0559(16) Uani 1 1 d . . . . .
H18A H 0.784076 0.237799 -0.018820 0.067 Uiso 1 1 calc R U . . .
H18B H 0.753618 0.183320 0.149006 0.067 Uiso 1 1 calc R U . . .
C19 C 0.6793(3) 0.2404(4) -0.0122(7) 0.0442(12) Uani 1 1 d . . . . .
H19A H 0.675965 0.298416 0.059666 0.053 Uiso 1 1 calc R U . . .
H19B H 0.675725 0.258308 -0.138756 0.053 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 N1 1.798(4) . ?
Al1 N2 1.993(4) . ?
Al1 Cl1 2.034(3) . ?
Al1 Cl2 2.1381(18) . ?
Al1 H1C1 1.5000(2) . ?
Al1 H1C2 1.5000(3) . ?
N1 C3 1.429(6) . ?
N1 C1 1.459(6) . ?
N2 C2 1.494(7) . ?
N2 C15 1.502(6) . ?
N2 C19 1.504(6) . ?
C1 C2 1.524(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.403(6) . ?
C3 C4 1.411(6) . ?
C4 C5 1.407(6) . ?
C4 C9 1.505(7) . ?
C5 C6 1.368(8) . ?
C5 H5A 0.9500 . ?
C6 C7 1.384(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.398(6) . ?
C7 H7A 0.9500 . ?
C8 C12 1.513(7) . ?
C9 C10 1.519(8) . ?
C9 C11 1.546(8) . ?
C9 H9A 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.512(7) . ?
C12 C14 1.519(7) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.525(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.516(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.522(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.523(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N2 89.39(17) . . ?
N1 Al1 Cl1 115.52(16) . . ?
N2 Al1 Cl1 120.12(16) . . ?
N1 Al1 Cl2 119.39(14) . . ?
N2 Al1 Cl2 104.30(13) . . ?
N1 Al1 H1C1 122.5(6) . . ?
N2 Al1 H1C1 108.5(13) . . ?
Cl1 Al1 H1C1 101.8(11) . . ?
N1 Al1 H1C2 118(3) . . ?
N2 Al1 H1C2 119.3(5) . . ?
Cl2 Al1 H1C2 106(3) . . ?
C3 N1 C1 116.7(3) . . ?
C3 N1 Al1 129.1(3) . . ?
C1 N1 Al1 114.1(3) . . ?
C2 N2 C15 108.8(4) . . ?
C2 N2 C19 109.0(4) . . ?
C15 N2 C19 109.2(4) . . ?
C2 N2 Al1 99.2(3) . . ?
C15 N2 Al1 116.7(3) . . ?
C19 N2 Al1 113.3(3) . . ?
N1 C1 C2 107.5(4) . . ?
N1 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
N2 C2 C1 111.2(4) . . ?
N2 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C8 C3 C4 120.3(4) . . ?
C8 C3 N1 120.1(4) . . ?
C4 C3 N1 119.6(4) . . ?
C5 C4 C3 118.3(4) . . ?
C5 C4 C9 118.7(4) . . ?
C3 C4 C9 122.9(4) . . ?
C6 C5 C4 121.3(5) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C8 120.9(4) . . ?
C6 C7 H7A 119.5 . . ?
C8 C7 H7A 119.5 . . ?
C7 C8 C3 119.0(4) . . ?
C7 C8 C12 119.4(4) . . ?
C3 C8 C12 121.6(4) . . ?
C4 C9 C10 113.8(5) . . ?
C4 C9 C11 109.7(5) . . ?
C10 C9 C11 109.7(6) . . ?
C4 C9 H9A 107.8 . . ?
C10 C9 H9A 107.8 . . ?
C11 C9 H9A 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C8 111.2(4) . . ?
C13 C12 C14 111.3(4) . . ?
C8 C12 C14 111.3(4) . . ?
C13 C12 H12A 107.6 . . ?
C8 C12 H12A 107.6 . . ?
C14 C12 H12A 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 110.3(4) . . ?
N2 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
N2 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 111.8(5) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 109.9(5) . . ?
C16 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C17 C18 C19 111.6(5) . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
N2 C19 C18 112.0(4) . . ?
N2 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
N2 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?

_refine_diff_density_max         0.978
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_FO7178_6a
_database_code_depnum_ccdc_archive 'CCDC 2079204'
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H72 B2 Li2 N4'
_chemical_formula_sum            'C38 H72 B2 Li2 N4'
_chemical_formula_weight         620.49

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   8.4274(2)
_cell_length_b                   13.0691(4)
_cell_length_c                   18.8840(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.242(3)
_cell_angle_gamma                90
_cell_volume                     2076.53(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    11484
_cell_measurement_theta_min      4.116
_cell_measurement_theta_max      73.626

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.992
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.409
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11484
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.116
_diffrn_reflns_theta_max         73.626
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4024
_reflns_number_gt                3130
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+0.3258P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4024
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.005

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
B1 B 0.32234(18) 0.43878(13) 0.44972(9) 0.0366(4) Uani 1 1 d . . . . .
H1B1 H 0.4311(16) 0.4040(10) 0.4825(7) 0.038(4) Uiso 1 1 d . . . . .
H2B1 H 0.3634(17) 0.4721(11) 0.3967(8) 0.050(4) Uiso 1 1 d . . . . .
H3B1 H 0.268(2) 0.5004(13) 0.4828(9) 0.065(5) Uiso 1 1 d . . . . .
H4B1 H 0.235(2) 0.3753(14) 0.4373(9) 0.072(5) Uiso 1 1 d . . . . .
Li1 Li 0.5849(2) 0.50057(17) 0.43115(12) 0.0343(5) Uani 1 1 d . . . . .
N1 N 0.68836(12) 0.63338(8) 0.38338(6) 0.0288(2) Uani 1 1 d . . . . .
H1N1 H 0.7465(18) 0.6403(11) 0.4246(8) 0.044(4) Uiso 1 1 d . . . . .
N2 N 0.75125(12) 0.41465(8) 0.37589(6) 0.0322(3) Uani 1 1 d . . . . .
C1 C 0.79894(16) 0.59151(11) 0.33278(8) 0.0367(3) Uani 1 1 d . . . . .
H1A H 0.7373(17) 0.5809(11) 0.2856(8) 0.045(4) Uiso 1 1 d . . . . .
H1B H 0.8856(17) 0.6404(11) 0.3237(7) 0.041(4) Uiso 1 1 d . . . . .
C2 C 0.87128(15) 0.49283(10) 0.36119(8) 0.0364(3) Uani 1 1 d . . . . .
H2A H 0.9474(18) 0.4655(11) 0.3274(8) 0.047(4) Uiso 1 1 d . . . . .
H2B H 0.9332(18) 0.5068(11) 0.4085(8) 0.049(4) Uiso 1 1 d . . . . .
C3 C 0.62364(14) 0.73219(9) 0.36374(7) 0.0303(3) Uani 1 1 d . . . . .
C4 C 0.69684(17) 0.82211(10) 0.39035(7) 0.0394(3) Uani 1 1 d . . . . .
C5 C 0.6255(2) 0.91538(12) 0.37266(9) 0.0518(4) Uani 1 1 d . . . . .
H5 H 0.676(2) 0.9774(14) 0.3927(9) 0.065(5) Uiso 1 1 d . . . . .
C6 C 0.4900(2) 0.92102(12) 0.32882(9) 0.0546(4) Uani 1 1 d . . . . .
H6 H 0.442(2) 0.9890(13) 0.3170(9) 0.062(5) Uiso 1 1 d . . . . .
C7 C 0.42231(18) 0.83269(12) 0.30134(8) 0.0455(4) Uani 1 1 d . . . . .
H7 H 0.3270(19) 0.8362(12) 0.2692(8) 0.051(4) Uiso 1 1 d . . . . .
C8 C 0.48635(15) 0.73685(10) 0.31848(7) 0.0340(3) Uani 1 1 d . . . . .
C9 C 0.8500(2) 0.82300(12) 0.43707(8) 0.0484(4) Uani 1 1 d . . . . .
H9 H 0.8927(19) 0.7541(13) 0.4421(8) 0.052(4) Uiso 1 1 d . . . . .
C10 C 0.9788(3) 0.88590(19) 0.40290(13) 0.0723(6) Uani 1 1 d . . . . .
H10A H 1.081(2) 0.8799(14) 0.4305(10) 0.075(6) Uiso 1 1 d . . . . .
H10B H 0.941(3) 0.9598(19) 0.4014(12) 0.102(8) Uiso 1 1 d . . . . .
H10C H 0.994(3) 0.8596(17) 0.3509(14) 0.103(8) Uiso 1 1 d . . . . .
C11 C 0.8215(3) 0.86098(19) 0.51137(11) 0.0719(6) Uani 1 1 d . . . . .
H11A H 0.922(3) 0.8589(15) 0.5412(11) 0.084(6) Uiso 1 1 d . . . . .
H11B H 0.765(3) 0.9316(18) 0.5083(11) 0.096(7) Uiso 1 1 d . . . . .
H11C H 0.737(3) 0.8161(18) 0.5340(12) 0.099(7) Uiso 1 1 d . . . . .
C12 C 0.40246(15) 0.64203(11) 0.28950(7) 0.0378(3) Uani 1 1 d . . . . .
H12 H 0.4589(15) 0.5824(10) 0.3095(7) 0.032(3) Uiso 1 1 d . . . . .
C13 C 0.4021(2) 0.63673(16) 0.20863(9) 0.0551(4) Uani 1 1 d . . . . .
H13A H 0.346(2) 0.5733(14) 0.1912(9) 0.065(5) Uiso 1 1 d . . . . .
H13B H 0.515(2) 0.6356(12) 0.1935(9) 0.062(5) Uiso 1 1 d . . . . .
H13C H 0.341(2) 0.6977(15) 0.1868(10) 0.074(6) Uiso 1 1 d . . . . .
C14 C 0.23292(18) 0.63649(16) 0.31404(11) 0.0548(5) Uani 1 1 d . . . . .
H14A H 0.232(2) 0.6412(13) 0.3690(10) 0.064(5) Uiso 1 1 d . . . . .
H14B H 0.169(2) 0.6925(15) 0.2938(10) 0.078(6) Uiso 1 1 d . . . . .
H14C H 0.180(2) 0.5716(15) 0.2980(10) 0.075(6) Uiso 1 1 d . . . . .
C15 C 0.68219(18) 0.37124(12) 0.30872(8) 0.0465(4) Uani 1 1 d . . . . .
H15A H 0.768012 0.338600 0.283030 0.056 Uiso 0.68(3) 1 calc R U P A 1
H15B H 0.637738 0.427638 0.278743 0.056 Uiso 0.68(3) 1 calc R U P A 1
H15C H 0.766929 0.346512 0.278765 0.056 Uiso 0.32(3) 1 calc R U P A 2
H15D H 0.617913 0.423167 0.281866 0.056 Uiso 0.32(3) 1 calc R U P A 2
C16 C 0.5519(13) 0.2926(7) 0.3190(6) 0.0492(15) Uani 0.68(3) 1 d . . P A 1
H16A H 0.508630 0.266948 0.272461 0.059 Uiso 0.68(3) 1 calc R U P A 1
H16B H 0.464138 0.323654 0.344236 0.059 Uiso 0.68(3) 1 calc R U P A 1
C17 C 0.6258(13) 0.2071(9) 0.3616(6) 0.0553(19) Uani 0.68(3) 1 d . . P A 1
H17A H 0.705477 0.171682 0.333818 0.066 Uiso 0.68(3) 1 calc R U P A 1
H17B H 0.543241 0.156790 0.373115 0.066 Uiso 0.68(3) 1 calc R U P A 1
C18 C 0.7062(14) 0.2494(7) 0.4303(6) 0.0488(16) Uani 0.68(3) 1 d . . P A 1
H18A H 0.624366 0.278066 0.460254 0.059 Uiso 0.68(3) 1 calc R U P A 1
H18B H 0.760865 0.193181 0.456898 0.059 Uiso 0.68(3) 1 calc R U P A 1
C19 C 0.8219(13) 0.3296(7) 0.4153(5) 0.0415(19) Uani 0.68(3) 1 d . . P A 1
H19A H 0.871288 0.355205 0.460696 0.050 Uiso 0.68(3) 1 calc R U P A 1
H19B H 0.907049 0.299450 0.387883 0.050 Uiso 0.68(3) 1 calc R U P A 1
C16A C 0.579(3) 0.2839(18) 0.3306(15) 0.071(7) Uani 0.32(3) 1 d . . P A 2
H16C H 0.482749 0.314333 0.349314 0.085 Uiso 0.32(3) 1 calc R U P A 2
H16D H 0.544835 0.246596 0.286744 0.085 Uiso 0.32(3) 1 calc R U P A 2
C17A C 0.642(3) 0.2020(17) 0.3855(17) 0.068(6) Uani 0.32(3) 1 d . . P A 2
H17C H 0.717289 0.155922 0.362981 0.081 Uiso 0.32(3) 1 calc R U P A 2
H17D H 0.551459 0.160162 0.400340 0.081 Uiso 0.32(3) 1 calc R U P A 2
C18A C 0.723(3) 0.2512(19) 0.4499(18) 0.075(6) Uani 0.32(3) 1 d . . P A 2
H18C H 0.643279 0.282569 0.479515 0.090 Uiso 0.32(3) 1 calc R U P A 2
H18D H 0.782166 0.198708 0.478604 0.090 Uiso 0.32(3) 1 calc R U P A 2
C19A C 0.845(3) 0.3380(13) 0.4249(12) 0.041(3) Uani 0.32(3) 1 d . . P A 2
H19C H 0.893914 0.374206 0.466775 0.049 Uiso 0.32(3) 1 calc R U P A 2
H19D H 0.931429 0.306012 0.398991 0.049 Uiso 0.32(3) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 Li1 2.400(3) . ?
B1 Li1 2.470(3) 3_666 ?
B1 H1B1 1.168(14) . ?
B1 H2B1 1.163(15) . ?
B1 H3B1 1.131(17) . ?
B1 H4B1 1.123(18) . ?
Li1 N2 2.117(2) . ?
Li1 N1 2.162(2) . ?
Li1 Li1 3.038(4) 3_666 ?
Li1 H1B1 2.086(13) . ?
Li1 H2B1 1.977(15) . ?
Li1 H1N1 2.285(15) . ?
N1 C3 1.4421(15) . ?
N1 C1 1.4769(16) . ?
N1 H1N1 0.900(16) . ?
N2 C2 1.4751(16) . ?
N2 C19 1.447(9) . ?
N2 C15 1.4785(17) . ?
N2 C19A 1.551(19) . ?
C1 C2 1.5119(19) . ?
C1 H1A 1.015(15) . ?
C1 H1B 0.992(15) . ?
C2 H2A 0.996(15) . ?
C2 H2B 1.025(16) . ?
C3 C8 1.4004(17) . ?
C3 C4 1.4068(18) . ?
C4 C5 1.391(2) . ?
C4 C9 1.522(2) . ?
C5 C6 1.374(2) . ?
C5 H5 0.982(18) . ?
C6 C7 1.376(2) . ?
C6 H6 0.997(17) . ?
C7 C8 1.3946(19) . ?
C7 H7 0.979(16) . ?
C8 C12 1.5137(19) . ?
C9 C11 1.520(3) . ?
C9 C10 1.533(3) . ?
C9 H9 0.972(17) . ?
C10 H10A 0.99(2) . ?
C10 H10B 1.02(2) . ?
C10 H10C 1.06(2) . ?
C11 H11A 0.99(2) . ?
C11 H11B 1.04(2) . ?
C11 H11C 1.04(2) . ?
C12 C13 1.529(2) . ?
C12 C14 1.5285(19) . ?
C12 H12 0.978(14) . ?
C13 H13A 1.001(18) . ?
C13 H13B 1.011(18) . ?
C13 H13C 1.02(2) . ?
C14 H14A 1.039(18) . ?
C14 H14B 0.98(2) . ?
C14 H14C 1.00(2) . ?
C15 C16 1.525(8) . ?
C15 C16A 1.50(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C16 C17 1.493(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.531(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.469(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C16A C17A 1.56(3) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17A C18A 1.51(3) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A C19A 1.62(4) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Li1 B1 Li1 77.18(9) . 3_666 ?
Li1 B1 H1B1 60.4(6) . . ?
Li1 B1 H1B1 56.2(7) 3_666 . ?
Li1 B1 H2B1 55.0(7) . . ?
Li1 B1 H2B1 124.8(7) 3_666 . ?
H1B1 B1 H2B1 109.8(10) . . ?
Li1 B1 H3B1 104.2(8) . . ?
Li1 B1 H3B1 52.1(8) 3_666 . ?
H1B1 B1 H3B1 108.3(10) . . ?
H2B1 B1 H3B1 111.0(11) . . ?
Li1 B1 H4B1 144.5(9) . . ?
Li1 B1 H4B1 126.6(9) 3_666 . ?
H1B1 B1 H4B1 107.8(11) . . ?
H2B1 B1 H4B1 108.6(11) . . ?
H3B1 B1 H4B1 111.3(12) . . ?
N2 Li1 N1 85.76(8) . . ?
N2 Li1 B1 122.37(11) . . ?
N1 Li1 B1 136.72(11) . . ?
N2 Li1 B1 115.77(10) . 3_666 ?
N1 Li1 B1 90.46(9) . 3_666 ?
B1 Li1 B1 102.82(9) . 3_666 ?
N2 Li1 Li1 140.93(14) . 3_666 ?
N1 Li1 Li1 125.56(13) . 3_666 ?
B1 Li1 Li1 52.45(7) . 3_666 ?
B1 Li1 Li1 50.37(7) 3_666 3_666 ?
N2 Li1 H1B1 110.7(4) . . ?
N1 Li1 H1B1 162.7(4) . . ?
B1 Li1 H1B1 29.1(4) . . ?
B1 Li1 H1B1 86.8(4) 3_666 . ?
Li1 Li1 H1B1 42.7(4) 3_666 . ?
N2 Li1 H2B1 112.1(4) . . ?
N1 Li1 H2B1 114.2(5) . . ?
B1 Li1 H2B1 28.8(4) . . ?
B1 Li1 H2B1 127.2(4) 3_666 . ?
Li1 Li1 H2B1 78.4(4) 3_666 . ?
H1B1 Li1 H2B1 55.9(6) . . ?
N2 Li1 H1N1 89.1(4) . . ?
N1 Li1 H1N1 23.1(4) . . ?
B1 Li1 H1N1 146.5(4) . . ?
B1 Li1 H1N1 68.5(4) 3_666 . ?
Li1 Li1 H1N1 111.2(4) 3_666 . ?
H1B1 Li1 H1N1 153.7(5) . . ?
H2B1 Li1 H1N1 133.4(6) . . ?
C3 N1 C1 114.12(10) . . ?
C3 N1 Li1 132.10(9) . . ?
C1 N1 Li1 104.87(9) . . ?
C3 N1 H1N1 108.2(9) . . ?
C1 N1 H1N1 105.3(10) . . ?
Li1 N1 H1N1 86.1(10) . . ?
C2 N2 C19 111.2(4) . . ?
C2 N2 C15 110.19(11) . . ?
C19 N2 C15 106.1(4) . . ?
C2 N2 C19A 103.1(9) . . ?
C15 N2 C19A 115.3(9) . . ?
C2 N2 Li1 101.87(10) . . ?
C19 N2 Li1 114.8(4) . . ?
C15 N2 Li1 112.76(10) . . ?
C19A N2 Li1 112.3(8) . . ?
N1 C1 C2 110.06(11) . . ?
N1 C1 H1A 107.9(8) . . ?
C2 C1 H1A 111.8(8) . . ?
N1 C1 H1B 111.7(8) . . ?
C2 C1 H1B 108.9(8) . . ?
H1A C1 H1B 106.4(12) . . ?
N2 C2 C1 112.99(10) . . ?
N2 C2 H2A 110.2(8) . . ?
C1 C2 H2A 109.9(8) . . ?
N2 C2 H2B 106.3(8) . . ?
C1 C2 H2B 109.4(8) . . ?
H2A C2 H2B 107.9(12) . . ?
C8 C3 C4 120.80(12) . . ?
C8 C3 N1 118.90(11) . . ?
C4 C3 N1 120.29(11) . . ?
C5 C4 C3 118.13(13) . . ?
C5 C4 C9 118.24(13) . . ?
C3 C4 C9 123.63(12) . . ?
C6 C5 C4 121.64(15) . . ?
C6 C5 H5 121.1(10) . . ?
C4 C5 H5 117.3(10) . . ?
C5 C6 C7 119.67(15) . . ?
C5 C6 H6 119.8(10) . . ?
C7 C6 H6 120.5(10) . . ?
C6 C7 C8 121.26(14) . . ?
C6 C7 H7 120.2(9) . . ?
C8 C7 H7 118.6(9) . . ?
C7 C8 C3 118.45(12) . . ?
C7 C8 C12 118.99(12) . . ?
C3 C8 C12 122.54(12) . . ?
C11 C9 C4 111.38(16) . . ?
C11 C9 C10 111.47(16) . . ?
C4 C9 C10 110.95(14) . . ?
C11 C9 H9 106.8(9) . . ?
C4 C9 H9 110.3(9) . . ?
C10 C9 H9 105.7(10) . . ?
C9 C10 H10A 110.8(11) . . ?
C9 C10 H10B 107.2(13) . . ?
H10A C10 H10B 110.5(17) . . ?
C9 C10 H10C 110.2(12) . . ?
H10A C10 H10C 108.3(17) . . ?
H10B C10 H10C 109.8(18) . . ?
C9 C11 H11A 109.9(12) . . ?
C9 C11 H11B 109.6(12) . . ?
H11A C11 H11B 115.6(17) . . ?
C9 C11 H11C 110.2(12) . . ?
H11A C11 H11C 109.8(17) . . ?
H11B C11 H11C 101.4(18) . . ?
C8 C12 C13 111.89(12) . . ?
C8 C12 C14 110.78(13) . . ?
C13 C12 C14 110.58(13) . . ?
C8 C12 H12 107.9(8) . . ?
C13 C12 H12 108.8(8) . . ?
C14 C12 H12 106.7(8) . . ?
C12 C13 H13A 109.9(10) . . ?
C12 C13 H13B 109.5(10) . . ?
H13A C13 H13B 109.3(14) . . ?
C12 C13 H13C 109.9(11) . . ?
H13A C13 H13C 107.1(15) . . ?
H13B C13 H13C 111.1(14) . . ?
C12 C14 H14A 110.9(10) . . ?
C12 C14 H14B 110.7(11) . . ?
H14A C14 H14B 108.2(15) . . ?
C12 C14 H14C 111.1(11) . . ?
H14A C14 H14C 109.0(15) . . ?
H14B C14 H14C 106.7(16) . . ?
N2 C15 C16 113.7(4) . . ?
N2 C15 C16A 105.1(11) . . ?
N2 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
N2 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
N2 C15 H15C 110.7 . . ?
C16A C15 H15C 110.7 . . ?
N2 C15 H15D 110.7 . . ?
C16A C15 H15D 110.7 . . ?
H15C C15 H15D 108.8 . . ?
C15 C16 C17 107.0(8) . . ?
C15 C16 H16A 110.3 . . ?
C17 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
C17 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
C16 C17 C18 109.7(8) . . ?
C16 C17 H17A 109.8 . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C19 C18 C17 111.2(8) . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N2 C19 C18 112.8(8) . . ?
N2 C19 H19A 109.0 . . ?
C18 C19 H19A 109.0 . . ?
N2 C19 H19B 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C17A C16A C15 121.7(18) . . ?
C17A C16A H16C 106.9 . . ?
C15 C16A H16C 106.9 . . ?
C17A C16A H16D 106.9 . . ?
C15 C16A H16D 107.0 . . ?
H16C C16A H16D 106.7 . . ?
C16A C17A C18A 111.4(17) . . ?
C16A C17A H17C 109.3 . . ?
C18A C17A H17C 109.3 . . ?
C16A C17A H17D 109.4 . . ?
C18A C17A H17D 109.3 . . ?
H17C C17A H17D 108.0 . . ?
C19A C18A C17A 109.4(19) . . ?
C19A C18A H18C 109.8 . . ?
C17A C18A H18C 109.8 . . ?
C19A C18A H18D 109.8 . . ?
C17A C18A H18D 109.8 . . ?
H18C C18A H18D 108.2 . . ?
N2 C19A C18A 108.3(17) . . ?
N2 C19A H19C 110.0 . . ?
C18A C19A H19C 110.1 . . ?
N2 C19A H19D 110.0 . . ?
C18A C19A H19D 110.0 . . ?
H19C C19A H19D 108.4 . . ?

_refine_diff_density_max         0.146
_refine_diff_density_min         -0.148
_refine_diff_density_rms         0.031

####################################################################### 
# 
# 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_FO7018_9b
_database_code_depnum_ccdc_archive 'CCDC 2079208'
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H42 Cl Ga N2, C7 H8'
_chemical_formula_sum            'C47 H50 Cl Ga N2'
_chemical_formula_weight         748.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   18.0641(4)
_cell_length_b                   9.73860(10)
_cell_length_c                   22.7940(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.0810(10)
_cell_angle_gamma                90
_cell_volume                     3852.99(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    27805
_cell_measurement_theta_min      1.904
_cell_measurement_theta_max      27.482

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    0.819
_shelx_estimated_absorpt_T_min   0.924
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27805
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.904
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8821
_reflns_number_gt                7293
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0137P)²+6.7547P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8821
_refine_ls_number_parameters     476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.70142(2) 0.68318(3) 0.43681(2) 0.01748(8) Uani 1 1 d . . . . .
Cl1 Cl 0.78880(5) 0.83714(8) 0.42637(3) 0.0299(2) Uani 0.887(2) 1 d . . P A 1
H1GA H 0.632(2) 0.749(4) 0.4317(16) 0.033(10) Uiso 0.887(2) 1 d . . P A 1
Cl1A Cl 0.5825(4) 0.7465(8) 0.4325(3) 0.039(2) Uani 0.113(2) 1 d . . P A 2
H1GB H 0.743806 0.787179 0.421062 0.047 Uiso 0.113(2) 1 d R U P A 2
N2 N 0.75448(11) 0.5955(2) 0.51961(9) 0.0150(4) Uani 1 1 d . . . . .
N1 N 0.71216(12) 0.5158(2) 0.40032(9) 0.0167(4) Uani 1 1 d . . . . .
C1 C 0.75678(15) 0.4147(3) 0.44377(11) 0.0186(5) Uani 1 1 d . . . . .
H1A H 0.791018 0.362177 0.424782 0.022 Uiso 1 1 calc R U . . .
H1B H 0.721661 0.349443 0.455900 0.022 Uiso 1 1 calc R U . . .
C2 C 0.80438(14) 0.4924(3) 0.49943(11) 0.0185(5) Uani 1 1 d . . . . .
H2A H 0.826247 0.427082 0.533028 0.022 Uiso 1 1 calc R U . . .
H2B H 0.847587 0.540145 0.489202 0.022 Uiso 1 1 calc R U . . .
C3 C 0.69972(15) 0.5211(3) 0.54703(12) 0.0225(5) Uani 1 1 d . . . . .
H3A H 0.729299 0.458854 0.579421 0.027 Uiso 1 1 calc R U . . .
H3B H 0.664829 0.464076 0.515166 0.027 Uiso 1 1 calc R U . . .
C4 C 0.65167(17) 0.6175(3) 0.57417(14) 0.0322(7) Uani 1 1 d . . . . .
H4A H 0.616963 0.671813 0.541056 0.039 Uiso 1 1 calc R U . . .
H4B H 0.619363 0.562887 0.594207 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7024(2) 0.7143(3) 0.62052(14) 0.0365(7) Uani 1 1 d . . . . .
H5A H 0.669942 0.780838 0.634978 0.044 Uiso 1 1 calc R U . . .
H5B H 0.732820 0.661345 0.656164 0.044 Uiso 1 1 calc R U . . .
C6 C 0.75612(17) 0.7901(3) 0.59126(13) 0.0280(6) Uani 1 1 d . . . . .
H6A H 0.790805 0.850104 0.621945 0.034 Uiso 1 1 calc R U . . .
H6B H 0.725625 0.849027 0.557839 0.034 Uiso 1 1 calc R U . . .
C7 C 0.80368(15) 0.6899(3) 0.56599(12) 0.0226(5) Uani 1 1 d . . . . .
H7A H 0.838207 0.741815 0.547054 0.027 Uiso 1 1 calc R U . . .
H7B H 0.836275 0.634876 0.599941 0.027 Uiso 1 1 calc R U . . .
C8 C 0.68944(14) 0.4882(2) 0.33700(11) 0.0151(5) Uani 1 1 d . . . . .
C9 C 0.74215(13) 0.4942(2) 0.30125(10) 0.0140(5) Uani 1 1 d . . . . .
C10 C 0.71560(14) 0.4770(2) 0.23811(11) 0.0166(5) Uani 1 1 d . . . . .
H10A H 0.751592 0.480247 0.214644 0.020 Uiso 1 1 calc R U . . .
C11 C 0.63825(14) 0.4554(3) 0.20844(11) 0.0178(5) Uani 1 1 d . . . . .
C12 C 0.58680(14) 0.4489(2) 0.24391(11) 0.0166(5) Uani 1 1 d . . . . .
H12A H 0.533657 0.434730 0.224349 0.020 Uiso 1 1 calc R U . . .
C13 C 0.61082(14) 0.4627(2) 0.30712(11) 0.0157(5) Uani 1 1 d . . . . .
C14 C 0.61022(16) 0.4378(3) 0.13994(11) 0.0264(6) Uani 1 1 d . . . . .
H14A H 0.648137 0.476818 0.121117 0.040 Uiso 1 1 calc R U . . .
H14B H 0.560850 0.485289 0.124277 0.040 Uiso 1 1 calc R U . . .
H14C H 0.603500 0.339847 0.130010 0.040 Uiso 1 1 calc R U . . .
C15 C 0.55336(13) 0.4500(3) 0.34549(11) 0.0169(5) Uani 1 1 d . . . . .
H15A H 0.562058 0.531312 0.373339 0.020 Uiso 1 1 calc R U . . .
C16 C 0.56801(14) 0.3228(3) 0.38630(11) 0.0212(5) Uani 1 1 d . . . . .
C17 C 0.54701(15) 0.3248(3) 0.44088(12) 0.0292(6) Uani 1 1 d . . . . .
H17A H 0.525994 0.406152 0.452810 0.035 Uiso 1 1 calc R U . . .
C18 C 0.55656(17) 0.2087(4) 0.47800(14) 0.0392(8) Uani 1 1 d . . . . .
H18A H 0.542289 0.211485 0.515088 0.047 Uiso 1 1 calc R U . . .
C19 C 0.58664(18) 0.0901(4) 0.46103(15) 0.0421(9) Uani 1 1 d . . . . .
H19A H 0.592563 0.010814 0.486196 0.051 Uiso 1 1 calc R U . . .
C20 C 0.60822(18) 0.0862(3) 0.40744(15) 0.0368(7) Uani 1 1 d . . . . .
H20A H 0.629631 0.004838 0.395925 0.044 Uiso 1 1 calc R U . . .
C21 C 0.59837(16) 0.2024(3) 0.37037(13) 0.0286(6) Uani 1 1 d . . . . .
H21A H 0.612804 0.198982 0.333366 0.034 Uiso 1 1 calc R U . . .
C22 C 0.46943(14) 0.4561(3) 0.30760(11) 0.0180(5) Uani 1 1 d . . . . .
C23 C 0.43021(15) 0.5802(3) 0.30073(12) 0.0219(5) Uani 1 1 d . . . . .
H23A H 0.455989 0.660071 0.320117 0.026 Uiso 1 1 calc R U . . .
C24 C 0.35381(16) 0.5898(3) 0.26593(13) 0.0262(6) Uani 1 1 d . . . . .
H24A H 0.327645 0.675397 0.262149 0.031 Uiso 1 1 calc R U . . .
C25 C 0.31599(15) 0.4746(3) 0.23685(13) 0.0272(6) Uani 1 1 d . . . . .
H25A H 0.264011 0.480832 0.212662 0.033 Uiso 1 1 calc R U . . .
C26 C 0.35449(15) 0.3499(3) 0.24326(13) 0.0253(6) Uani 1 1 d . . . . .
H26A H 0.328769 0.270687 0.223231 0.030 Uiso 1 1 calc R U . . .
C27 C 0.43015(15) 0.3402(3) 0.27865(12) 0.0222(5) Uani 1 1 d . . . . .
H27A H 0.455618 0.253840 0.283291 0.027 Uiso 1 1 calc R U . . .
C28 C 0.82734(14) 0.5252(3) 0.33163(11) 0.0168(5) Uani 1 1 d . . . . .
H28A H 0.828537 0.588009 0.366587 0.020 Uiso 1 1 calc R U . . .
C29 C 0.86605(14) 0.6031(3) 0.29006(11) 0.0180(5) Uani 1 1 d . . . . .
C30 C 0.90321(14) 0.5354(3) 0.25219(12) 0.0210(5) Uani 1 1 d . . . . .
H30A H 0.904674 0.437844 0.251972 0.025 Uiso 1 1 calc R U . . .
C31 C 0.93813(15) 0.6091(3) 0.21476(12) 0.0245(6) Uani 1 1 d . . . . .
H31A H 0.962191 0.561484 0.188613 0.029 Uiso 1 1 calc R U . . .
C32 C 0.93804(16) 0.7505(3) 0.21535(12) 0.0266(6) Uani 1 1 d . . . . .
H32A H 0.962504 0.800489 0.190148 0.032 Uiso 1 1 calc R U . . .
C33 C 0.90197(16) 0.8194(3) 0.25303(13) 0.0289(6) Uani 1 1 d . . . . .
H33A H 0.901889 0.916977 0.253756 0.035 Uiso 1 1 calc R U . . .
C34 C 0.86581(15) 0.7461(3) 0.28988(12) 0.0225(6) Uani 1 1 d . . . . .
H34A H 0.840713 0.794356 0.315157 0.027 Uiso 1 1 calc R U . . .
C35 C 0.87596(14) 0.4000(3) 0.35909(11) 0.0185(5) Uani 1 1 d . . . . .
C36 C 0.85514(15) 0.2665(3) 0.34043(12) 0.0220(5) Uani 1 1 d . . . . .
H36A H 0.808346 0.250144 0.309692 0.026 Uiso 1 1 calc R U . . .
C37 C 0.90198(17) 0.1558(3) 0.36618(13) 0.0283(6) Uani 1 1 d . . . . .
H37A H 0.887430 0.064992 0.352591 0.034 Uiso 1 1 calc R U . . .
C38 C 0.96977(17) 0.1788(3) 0.41164(13) 0.0316(7) Uani 1 1 d . . . . .
H38A H 1.002115 0.103890 0.429094 0.038 Uiso 1 1 calc R U . . .
C39 C 0.99003(15) 0.3111(3) 0.43140(13) 0.0318(7) Uani 1 1 d . . . . .
H39A H 1.035805 0.326969 0.463271 0.038 Uiso 1 1 calc R U . . .
C40 C 0.94405(15) 0.4209(3) 0.40507(12) 0.0237(6) Uani 1 1 d . . . . .
H40A H 0.959144 0.511627 0.418529 0.028 Uiso 1 1 calc R U . . .
C1T C 0.79732(17) 0.1802(3) 0.59053(13) 0.0284(6) Uani 1 1 d . . . . .
H1TA H 0.746817 0.173696 0.595265 0.034 Uiso 1 1 calc R U . . .
C2T C 0.81428(19) 0.1193(3) 0.54126(14) 0.0329(7) Uani 1 1 d . . . . .
H2TA H 0.774738 0.071851 0.512106 0.039 Uiso 1 1 calc R U . . .
C3T C 0.8863(2) 0.1252(3) 0.53314(14) 0.0373(7) Uani 1 1 d . . . . .
H3TA H 0.897070 0.082390 0.498956 0.045 Uiso 1 1 calc R U . . .
C4T C 0.94329(18) 0.1950(3) 0.57587(14) 0.0356(7) Uani 1 1 d . . . . .
H4TA H 0.993676 0.199638 0.570782 0.043 Uiso 1 1 calc R U . . .
C5T C 0.92850(17) 0.2584(3) 0.62603(13) 0.0295(6) Uani 1 1 d . . . . .
H5TA H 0.968473 0.305725 0.654834 0.035 Uiso 1 1 calc R U . . .
C6T C 0.85506(17) 0.2523(3) 0.63389(13) 0.0279(6) Uani 1 1 d . . . . .
C7T C 0.8375(2) 0.3224(3) 0.68657(14) 0.0396(8) Uani 1 1 d . . . . .
H7TA H 0.882392 0.316420 0.722400 0.059 Uiso 1 1 calc R U . . .
H7TB H 0.793283 0.277824 0.695562 0.059 Uiso 1 1 calc R U . . .
H7TC H 0.825411 0.419100 0.676395 0.059 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 N1 1.865(2) . ?
Ga1 N2 2.051(2) . ?
Ga1 Cl1A 2.212(7) . ?
Ga1 Cl1 2.2370(8) . ?
Ga1 H1GA 1.38(4) . ?
Ga1 H1GB 1.3760 . ?
N2 C7 1.494(3) . ?
N2 C3 1.496(3) . ?
N2 C2 1.504(3) . ?
N1 C8 1.413(3) . ?
N1 C1 1.469(3) . ?
C1 C2 1.522(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.521(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.519(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.513(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.516(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.416(3) . ?
C8 C13 1.417(3) . ?
C9 C10 1.395(3) . ?
C9 C28 1.533(3) . ?
C10 C11 1.390(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.392(3) . ?
C11 C14 1.512(3) . ?
C12 C13 1.391(3) . ?
C12 H12A 0.9500 . ?
C13 C15 1.536(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C22 1.524(3) . ?
C15 C16 1.527(3) . ?
C15 H15A 1.0000 . ?
C16 C21 1.385(4) . ?
C16 C17 1.398(4) . ?
C17 C18 1.394(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.377(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.382(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.394(4) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.388(4) . ?
C22 C27 1.398(4) . ?
C23 C24 1.391(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.384(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.386(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.385(4) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C29 1.527(3) . ?
C28 C35 1.532(3) . ?
C28 H28A 1.0000 . ?
C29 C34 1.393(4) . ?
C29 C30 1.397(3) . ?
C30 C31 1.393(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.378(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.386(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.395(4) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.387(4) . ?
C35 C40 1.392(3) . ?
C36 C37 1.395(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.386(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.381(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.385(4) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C1T C2T 1.378(4) . ?
C1T C6T 1.409(4) . ?
C1T H1TA 0.9500 . ?
C2T C3T 1.365(4) . ?
C2T H2TA 0.9500 . ?
C3T C4T 1.384(5) . ?
C3T H3TA 0.9500 . ?
C4T C5T 1.389(4) . ?
C4T H4TA 0.9500 . ?
C5T C6T 1.388(4) . ?
C5T H5TA 0.9500 . ?
C6T C7T 1.490(4) . ?
C7T H7TA 0.9800 . ?
C7T H7TB 0.9800 . ?
C7T H7TC 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
N1 Ga1 N2 88.09(8) . . ?
N1 Ga1 Cl1A 116.4(2) . . ?
N2 Ga1 Cl1A 110.9(2) . . ?
N1 Ga1 Cl1 112.02(7) . . ?
N2 Ga1 Cl1 102.31(6) . . ?
N1 Ga1 H1GA 124.8(15) . . ?
N2 Ga1 H1GA 116.9(15) . . ?
Cl1 Ga1 H1GA 109.3(15) . . ?
N1 Ga1 H1GB 113.1 . . ?
N2 Ga1 H1GB 113.2 . . ?
Cl1A Ga1 H1GB 112.8 . . ?
C7 N2 C3 109.56(19) . . ?
C7 N2 C2 109.73(19) . . ?
C3 N2 C2 109.05(19) . . ?
C7 N2 Ga1 115.47(16) . . ?
C3 N2 Ga1 113.05(15) . . ?
C2 N2 Ga1 99.41(14) . . ?
C8 N1 C1 120.77(19) . . ?
C8 N1 Ga1 125.82(16) . . ?
C1 N1 Ga1 112.99(15) . . ?
N1 C1 C2 107.9(2) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N2 C2 C1 109.80(19) . . ?
N2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 C4 112.9(2) . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C3 111.3(2) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C4 109.5(2) . . ?
C6 C5 H5A 109.8 . . ?
C4 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
C5 C6 C7 110.7(2) . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C6 112.1(2) . . ?
N2 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 C9 121.9(2) . . ?
N1 C8 C13 119.6(2) . . ?
C9 C8 C13 118.4(2) . . ?
C10 C9 C8 119.7(2) . . ?
C10 C9 C28 120.3(2) . . ?
C8 C9 C28 120.0(2) . . ?
C11 C10 C9 122.2(2) . . ?
C11 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
C10 C11 C12 117.9(2) . . ?
C10 C11 C14 121.6(2) . . ?
C12 C11 C14 120.5(2) . . ?
C13 C12 C11 122.0(2) . . ?
C13 C12 H12A 119.0 . . ?
C11 C12 H12A 119.0 . . ?
C12 C13 C8 119.9(2) . . ?
C12 C13 C15 121.0(2) . . ?
C8 C13 C15 119.1(2) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C15 C16 110.7(2) . . ?
C22 C15 C13 113.4(2) . . ?
C16 C15 C13 112.5(2) . . ?
C22 C15 H15A 106.6 . . ?
C16 C15 H15A 106.6 . . ?
C13 C15 H15A 106.6 . . ?
C21 C16 C17 118.0(3) . . ?
C21 C16 C15 122.8(2) . . ?
C17 C16 C15 119.1(2) . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C21 119.6(3) . . ?
C19 C20 H20A 120.2 . . ?
C21 C20 H20A 120.2 . . ?
C16 C21 C20 121.5(3) . . ?
C16 C21 H21A 119.3 . . ?
C20 C21 H21A 119.3 . . ?
C23 C22 C27 118.3(2) . . ?
C23 C22 C15 119.6(2) . . ?
C27 C22 C15 122.1(2) . . ?
C22 C23 C24 121.2(2) . . ?
C22 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 119.5(2) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C22 120.6(2) . . ?
C26 C27 H27A 119.7 . . ?
C22 C27 H27A 119.7 . . ?
C29 C28 C35 109.89(19) . . ?
C29 C28 C9 113.12(19) . . ?
C35 C28 C9 114.7(2) . . ?
C29 C28 H28A 106.1 . . ?
C35 C28 H28A 106.1 . . ?
C9 C28 H28A 106.1 . . ?
C34 C29 C30 118.2(2) . . ?
C34 C29 C28 119.8(2) . . ?
C30 C29 C28 122.0(2) . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31A 119.7 . . ?
C30 C31 H31A 119.7 . . ?
C31 C32 C33 119.5(3) . . ?
C31 C32 H32A 120.3 . . ?
C33 C32 H32A 120.3 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
C29 C34 C33 120.8(3) . . ?
C29 C34 H34A 119.6 . . ?
C33 C34 H34A 119.6 . . ?
C36 C35 C40 118.4(2) . . ?
C36 C35 C28 123.0(2) . . ?
C40 C35 C28 118.6(2) . . ?
C35 C36 C37 120.9(3) . . ?
C35 C36 H36A 119.6 . . ?
C37 C36 H36A 119.6 . . ?
C38 C37 C36 119.8(3) . . ?
C38 C37 H37A 120.1 . . ?
C36 C37 H37A 120.1 . . ?
C39 C38 C37 119.6(3) . . ?
C39 C38 H38A 120.2 . . ?
C37 C38 H38A 120.2 . . ?
C38 C39 C40 120.4(3) . . ?
C38 C39 H39A 119.8 . . ?
C40 C39 H39A 119.8 . . ?
C39 C40 C35 120.8(3) . . ?
C39 C40 H40A 119.6 . . ?
C35 C40 H40A 119.6 . . ?
C2T C1T C6T 119.8(3) . . ?
C2T C1T H1TA 120.1 . . ?
C6T C1T H1TA 120.1 . . ?
C3T C2T C1T 121.9(3) . . ?
C3T C2T H2TA 119.1 . . ?
C1T C2T H2TA 119.1 . . ?
C2T C3T C4T 118.4(3) . . ?
C2T C3T H3TA 120.8 . . ?
C4T C3T H3TA 120.8 . . ?
C3T C4T C5T 121.5(3) . . ?
C3T C4T H4TA 119.2 . . ?
C5T C4T H4TA 119.2 . . ?
C6T C5T C4T 119.7(3) . . ?
C6T C5T H5TA 120.1 . . ?
C4T C5T H5TA 120.1 . . ?
C5T C6T C1T 118.6(3) . . ?
C5T C6T C7T 120.6(3) . . ?
C1T C6T C7T 120.8(3) . . ?
C6T C7T H7TA 109.5 . . ?
C6T C7T H7TB 109.5 . . ?
H7TA C7T H7TB 109.5 . . ?
C6T C7T H7TC 109.5 . . ?
H7TA C7T H7TC 109.5 . . ?
H7TB C7T H7TC 109.5 . . ?

_refine_diff_density_max         0.541
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.071

