# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_LAlCl_a
_database_code_depnum_ccdc_archive 'CCDC 1880035'
loop_
_audit_author_name
_audit_author_address
'Shunichiro Ito'
;Kyoto University
Japan
;
_audit_update_record             
;
2024-06-22 deposited with the CCDC.	2024-08-14 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         ?
_chemical_formula_sum            'C39 H45 Al Cl2 N2'
_chemical_formula_weight         639.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.878(3)
_cell_length_b                   16.177(2)
_cell_length_c                   24.527(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.897(16)
_cell_angle_gamma                90
_cell_volume                     3520.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    595
_cell_measurement_theta_min      5.23
_cell_measurement_theta_max      57.56

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    0.239
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7374
_exptl_absorpt_correction_T_max  1.4430
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Raxis Rapid'
_diffrn_measurement_method       'oscillation method'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60564
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_av_R_equivalents  0.1235
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.085
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8072
_reflns_number_gt                6360
_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       'RAPID AUTO (Rigaku, 2017)'
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2017)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ShelXle (J. Appl. Cryst., 44, (2011) 1281-1284.)'
_computing_publication_material  
'ShelXle (J. Appl. Cryst., 44, (2011) 1281-1284.)'
_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)+(0.0764P)²+16.7984P] 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         8072
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.1081
_refine_ls_wR_factor_ref         0.2748
_refine_ls_wR_factor_gt          0.2582
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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 0.74735(17) 0.30322(9) 0.75241(6) 0.0337(3) Uani 1 1 d . . . . .
Cl1 Cl 0.94289(15) 0.37914(10) 0.75664(6) 0.0499(4) Uani 1 1 d . . . . .
Cl2 Cl 0.80160(19) 0.17647(8) 0.75410(6) 0.0540(4) Uani 1 1 d . . . . .
N1 N 0.6295(4) 0.3339(2) 0.69115(16) 0.0304(8) Uani 1 1 d . . . . .
N2 N 0.6205(4) 0.3343(2) 0.80804(17) 0.0313(8) Uani 1 1 d . . . . .
C1 C 0.5554(5) 0.4064(3) 0.69615(19) 0.0299(9) Uani 1 1 d . . . . .
C2 C 0.5261(5) 0.4409(3) 0.74731(19) 0.0317(10) Uani 1 1 d . . . . .
H2 H 0.484533 0.495023 0.746294 0.038 Uiso 1 1 calc R U . . .
C3 C 0.5490(5) 0.4074(3) 0.7994(2) 0.0308(9) Uani 1 1 d . . . . .
C4 C 0.5016(5) 0.4556(3) 0.64768(19) 0.0320(10) Uani 1 1 d . . . . .
C5 C 0.4143(6) 0.4235(3) 0.6045(2) 0.0366(10) Uani 1 1 d . . . . .
H5 H 0.384784 0.367027 0.604977 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3699(6) 0.4736(3) 0.5605(2) 0.0412(12) Uani 1 1 d . . . . .
H6 H 0.309439 0.451451 0.531370 0.049 Uiso 1 1 calc R U . . .
C7 C 0.4137(6) 0.5553(3) 0.5594(2) 0.0411(12) Uani 1 1 d . . . . .
H7 H 0.383622 0.589340 0.529409 0.049 Uiso 1 1 calc R U . . .
C8 C 0.5014(6) 0.5878(3) 0.6019(2) 0.0410(12) Uani 1 1 d . . . . .
H8 H 0.532947 0.643916 0.600842 0.049 Uiso 1 1 calc R U . . .
C9 C 0.5428(6) 0.5387(3) 0.6458(2) 0.0375(11) Uani 1 1 d . . . . .
H9 H 0.600505 0.561811 0.675361 0.045 Uiso 1 1 calc R U . . .
C10 C 0.4992(5) 0.4587(3) 0.8467(2) 0.0323(10) Uani 1 1 d . . . . .
C11 C 0.4111(5) 0.4292(3) 0.8892(2) 0.0351(10) Uani 1 1 d . . . . .
H11 H 0.375908 0.373763 0.888596 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3753(6) 0.4812(3) 0.9321(2) 0.0395(11) Uani 1 1 d . . . . .
H12 H 0.315174 0.461190 0.960604 0.047 Uiso 1 1 calc R U . . .
C13 C 0.4274(6) 0.5627(3) 0.9335(2) 0.0397(11) Uani 1 1 d . . . . .
H13 H 0.403994 0.597771 0.963116 0.048 Uiso 1 1 calc R U . . .
C14 C 0.5128(6) 0.5921(3) 0.8918(2) 0.0395(11) Uani 1 1 d . . . . .
H14 H 0.546992 0.647717 0.892479 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5491(6) 0.5409(3) 0.8488(2) 0.0365(11) Uani 1 1 d . . . . .
H15 H 0.608553 0.561777 0.820438 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6465(5) 0.2954(3) 0.63810(19) 0.0317(10) Uani 1 1 d . . . . .
C17 C 0.7486(6) 0.3266(3) 0.6012(2) 0.0364(11) Uani 1 1 d . . . . .
C18 C 0.7600(7) 0.2859(3) 0.5507(2) 0.0425(12) Uani 1 1 d . . . . .
H18 H 0.828814 0.306133 0.525018 0.051 Uiso 1 1 calc R U . . .
C19 C 0.6743(7) 0.2181(3) 0.5379(2) 0.0485(14) Uani 1 1 d . . . . .
H19 H 0.682566 0.192288 0.503310 0.058 Uiso 1 1 calc R U . . .
C20 C 0.5765(7) 0.1872(3) 0.5749(2) 0.0451(13) Uani 1 1 d . . . . .
H20 H 0.516977 0.140365 0.565229 0.054 Uiso 1 1 calc R U . . .
C21 C 0.5618(6) 0.2228(3) 0.6265(2) 0.0388(11) Uani 1 1 d . . . . .
C22 C 0.6230(5) 0.2933(3) 0.8607(2) 0.0320(10) Uani 1 1 d . . . . .
C23 C 0.7225(6) 0.3187(3) 0.9029(2) 0.0352(10) Uani 1 1 d . . . . .
C24 C 0.7208(6) 0.2753(3) 0.9525(2) 0.0427(12) Uani 1 1 d . . . . .
H24 H 0.788475 0.290706 0.981498 0.051 Uiso 1 1 calc R U . . .
C25 C 0.6211(7) 0.2099(3) 0.9596(2) 0.0483(14) Uani 1 1 d . . . . .
H25 H 0.619865 0.181791 0.993627 0.058 Uiso 1 1 calc R U . . .
C26 C 0.5248(7) 0.1863(3) 0.9176(2) 0.0474(14) Uani 1 1 d . . . . .
H26 H 0.456197 0.142229 0.923126 0.057 Uiso 1 1 calc R U . . .
C27 C 0.5252(6) 0.2254(3) 0.8665(2) 0.0370(11) Uani 1 1 d . . . . .
C28 C 0.8523(6) 0.3995(3) 0.6130(2) 0.0373(11) Uani 1 1 d . . . . .
H28 H 0.821691 0.425519 0.647945 0.045 Uiso 1 1 calc R U . . .
C29 C 1.0161(6) 0.3702(4) 0.6205(2) 0.0475(13) Uani 1 1 d . . . . .
H29A H 1.022275 0.327394 0.648783 0.071 Uiso 1 1 calc R U . . .
H29B H 1.080127 0.417057 0.631537 0.071 Uiso 1 1 calc R U . . .
H29C H 1.050470 0.347487 0.586053 0.071 Uiso 1 1 calc R U . . .
C30 C 0.8379(7) 0.4647(3) 0.5678(2) 0.0453(12) Uani 1 1 d . . . . .
H30A H 0.879211 0.442654 0.534225 0.068 Uiso 1 1 calc R U . . .
H30B H 0.893823 0.514425 0.578991 0.068 Uiso 1 1 calc R U . . .
H30C H 0.731381 0.478657 0.561320 0.068 Uiso 1 1 calc R U . . .
C31 C 0.4575(6) 0.1855(3) 0.6674(2) 0.0418(12) Uani 1 1 d . . . . .
H31 H 0.503081 0.196301 0.704587 0.050 Uiso 1 1 calc R U . . .
C32 C 0.4422(8) 0.0906(3) 0.6611(3) 0.0557(16) Uani 1 1 d . . . . .
H32A H 0.376066 0.069176 0.688948 0.084 Uiso 1 1 calc R U . . .
H32B H 0.541895 0.064967 0.665429 0.084 Uiso 1 1 calc R U . . .
H32C H 0.399104 0.077739 0.624758 0.084 Uiso 1 1 calc R U . . .
C33 C 0.3029(7) 0.2246(4) 0.6654(3) 0.0556(15) Uani 1 1 d . . . . .
H33A H 0.311380 0.283061 0.675483 0.083 Uiso 1 1 calc R U . . .
H33B H 0.238130 0.196129 0.690959 0.083 Uiso 1 1 calc R U . . .
H33C H 0.258839 0.219975 0.628328 0.083 Uiso 1 1 calc R U . . .
C34 C 0.8341(6) 0.3894(3) 0.8974(2) 0.0378(11) Uani 1 1 d . . . . .
H34 H 0.810814 0.418344 0.862106 0.045 Uiso 1 1 calc R U . . .
C35 C 0.9932(6) 0.3554(4) 0.8957(2) 0.0510(14) Uani 1 1 d . . . . .
H35A H 1.019280 0.328038 0.930398 0.076 Uiso 1 1 calc R U . . .
H35B H 1.063864 0.400825 0.889794 0.076 Uiso 1 1 calc R U . . .
H35C H 0.999158 0.315426 0.865852 0.076 Uiso 1 1 calc R U . . .
C36 C 0.8213(7) 0.4525(3) 0.9437(2) 0.0475(13) Uani 1 1 d . . . . .
H36A H 0.717362 0.472772 0.944646 0.071 Uiso 1 1 calc R U . . .
H36B H 0.889389 0.498968 0.937448 0.071 Uiso 1 1 calc R U . . .
H36C H 0.848847 0.426085 0.978571 0.071 Uiso 1 1 calc R U . . .
C37 C 0.4188(6) 0.1950(3) 0.8207(2) 0.0423(12) Uani 1 1 d . . . . .
H37 H 0.461060 0.213365 0.785447 0.051 Uiso 1 1 calc R U . . .
C38 C 0.4064(8) 0.1004(3) 0.8190(3) 0.0569(16) Uani 1 1 d . . . . .
H38A H 0.362365 0.080552 0.852636 0.085 Uiso 1 1 calc R U . . .
H38B H 0.506981 0.076415 0.815475 0.085 Uiso 1 1 calc R U . . .
H38C H 0.342007 0.083929 0.787600 0.085 Uiso 1 1 calc R U . . .
C39 C 0.2650(7) 0.2334(4) 0.8247(3) 0.0531(15) Uani 1 1 d . . . . .
H39A H 0.196038 0.208458 0.797362 0.080 Uiso 1 1 calc R U . . .
H39B H 0.271969 0.292993 0.818119 0.080 Uiso 1 1 calc R U . . .
H39C H 0.227039 0.223700 0.861219 0.080 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N2 1.867(4) . ?
Al1 N1 1.869(4) . ?
Al1 Cl2 2.1064(19) . ?
Al1 Cl1 2.126(2) . ?
N1 C1 1.352(6) . ?
N1 C16 1.455(6) . ?
N2 C3 1.355(6) . ?
N2 C22 1.452(6) . ?
C1 C2 1.406(7) . ?
C1 C4 1.497(6) . ?
C2 C3 1.398(7) . ?
C3 C10 1.505(6) . ?
C4 C5 1.392(7) . ?
C4 C9 1.393(6) . ?
C5 C6 1.396(7) . ?
C6 C7 1.378(7) . ?
C7 C8 1.385(8) . ?
C8 C9 1.379(7) . ?
C10 C15 1.401(6) . ?
C10 C11 1.406(7) . ?
C11 C12 1.392(7) . ?
C12 C13 1.397(7) . ?
C13 C14 1.378(7) . ?
C14 C15 1.387(7) . ?
C16 C17 1.396(7) . ?
C16 C21 1.419(7) . ?
C17 C18 1.409(7) . ?
C17 C28 1.517(7) . ?
C18 C19 1.366(8) . ?
C19 C20 1.371(9) . ?
C20 C21 1.401(7) . ?
C21 C31 1.513(8) . ?
C22 C23 1.399(7) . ?
C22 C27 1.410(7) . ?
C23 C24 1.404(7) . ?
C23 C34 1.522(7) . ?
C24 C25 1.393(8) . ?
C25 C26 1.373(9) . ?
C26 C27 1.403(7) . ?
C27 C37 1.526(7) . ?
C28 C30 1.533(7) . ?
C28 C29 1.534(7) . ?
C31 C33 1.511(8) . ?
C31 C32 1.548(7) . ?
C34 C35 1.518(7) . ?
C34 C36 1.533(7) . ?
C37 C39 1.506(8) . ?
C37 C38 1.534(7) . ?

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 N1 100.42(18) . . ?
N2 Al1 Cl2 113.03(14) . . ?
N1 Al1 Cl2 113.29(14) . . ?
N2 Al1 Cl1 108.66(14) . . ?
N1 Al1 Cl1 108.69(14) . . ?
Cl2 Al1 Cl1 112.06(9) . . ?
C1 N1 C16 121.2(4) . . ?
C1 N1 Al1 114.7(3) . . ?
C16 N1 Al1 122.3(3) . . ?
C3 N2 C22 122.0(4) . . ?
C3 N2 Al1 114.3(3) . . ?
C22 N2 Al1 122.4(3) . . ?
N1 C1 C2 122.1(4) . . ?
N1 C1 C4 122.2(4) . . ?
C2 C1 C4 115.7(4) . . ?
C3 C2 C1 129.5(4) . . ?
N2 C3 C2 122.3(4) . . ?
N2 C3 C10 120.6(4) . . ?
C2 C3 C10 117.0(4) . . ?
C5 C4 C9 118.4(4) . . ?
C5 C4 C1 124.1(4) . . ?
C9 C4 C1 117.5(4) . . ?
C4 C5 C6 120.4(5) . . ?
C7 C6 C5 120.0(5) . . ?
C6 C7 C8 120.1(5) . . ?
C9 C8 C7 119.8(5) . . ?
C8 C9 C4 121.2(5) . . ?
C15 C10 C11 118.5(4) . . ?
C15 C10 C3 116.8(4) . . ?
C11 C10 C3 124.6(4) . . ?
C12 C11 C10 120.1(4) . . ?
C11 C12 C13 120.3(5) . . ?
C14 C13 C12 119.8(5) . . ?
C13 C14 C15 120.4(5) . . ?
C14 C15 C10 120.9(5) . . ?
C17 C16 C21 121.4(4) . . ?
C17 C16 N1 120.9(4) . . ?
C21 C16 N1 117.6(4) . . ?
C16 C17 C18 117.9(5) . . ?
C16 C17 C28 124.1(4) . . ?
C18 C17 C28 118.0(5) . . ?
C19 C18 C17 121.5(5) . . ?
C18 C19 C20 120.0(5) . . ?
C19 C20 C21 122.0(5) . . ?
C20 C21 C16 117.1(5) . . ?
C20 C21 C31 120.9(5) . . ?
C16 C21 C31 122.0(4) . . ?
C23 C22 C27 122.0(4) . . ?
C23 C22 N2 121.0(4) . . ?
C27 C22 N2 117.0(4) . . ?
C22 C23 C24 117.9(5) . . ?
C22 C23 C34 123.5(4) . . ?
C24 C23 C34 118.6(5) . . ?
C25 C24 C23 120.9(5) . . ?
C26 C25 C24 119.9(5) . . ?
C25 C26 C27 121.7(5) . . ?
C26 C27 C22 117.5(5) . . ?
C26 C27 C37 119.4(5) . . ?
C22 C27 C37 123.0(4) . . ?
C17 C28 C30 111.1(4) . . ?
C17 C28 C29 110.5(4) . . ?
C30 C28 C29 110.8(4) . . ?
C33 C31 C21 112.7(5) . . ?
C33 C31 C32 109.6(5) . . ?
C21 C31 C32 112.4(5) . . ?
C35 C34 C23 109.8(4) . . ?
C35 C34 C36 110.7(5) . . ?
C23 C34 C36 111.7(4) . . ?
C39 C37 C27 111.1(5) . . ?
C39 C37 C38 110.4(5) . . ?
C27 C37 C38 112.6(5) . . ?

_refine_diff_density_max         1.005
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.098


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_LInCl_a
_database_code_depnum_ccdc_archive 'CCDC 2361634'
loop_
_audit_author_name
_audit_author_address
'Shunichiro Ito'
;Kyoto University
Japan
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_LInCl_a             
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       3.19 Report
RESPONSE: This alert might arise from the heavy-metal (In ion) compound. Although some crystals have been subjected to X-ray analyses, the reported result is the best one.
;
_vrf_PLAT220_LInCl_a             
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.1 Ratio
RESPONSE: This alert might arise from the heavy-metal (In ion) compound. Although some crystals have been subjected to X-ray analyses, the reported result is the best one.
;
_vrf_PLAT911_LInCl_a             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          4 Report
RESPONSE: This alert might arise from the heavy-metal (In ion) compound. Although some crystals have been subjected to X-ray analyses, the reported result is the best one.
;
# Added during the CSD deposition process: Monday 10 June 2024 12:25 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H45 Cl2 In N2'
_chemical_formula_weight         727.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'

_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                   11.2464(3)
_cell_length_b                   16.2626(3)
_cell_length_c                   19.9167(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.763(7)
_cell_angle_gamma                90
_cell_volume                     3578.60(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    30989
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.290
_exptl_absorpt_coefficient_mu    0.839
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6612
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR, (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Raxis Rapid'
_diffrn_measurement_method       'oscillation method'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33694
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.280
_diffrn_reflns_theta_max         27.461
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8168
_reflns_number_gt                7377
_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       'RAPID AUTO (Rigaku, 2017)'
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2017)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'ShelXle (J. Appl. Cryst., 44, (2011) 1281-1284.)'
_computing_publication_material  
'ShelXle (J. Appl. Cryst., 44, (2011) 1281-1284.)'
_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)+(0.0280P)²+2.1069P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         8168
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0623
_refine_ls_wR_factor_gt          0.0601
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
In1 In 0.30805(2) 0.34824(2) 0.28264(2) 0.01525(4) Uani 1 1 d . . . . .
Cl1 Cl 0.49183(4) 0.27699(3) 0.31529(2) 0.02849(10) Uani 1 1 d . . . . .
Cl2 Cl 0.14769(4) 0.26198(3) 0.23866(2) 0.02649(10) Uani 1 1 d . . . . .
N1 N 0.34259(12) 0.44290(8) 0.21552(7) 0.0142(3) Uani 1 1 d . . . . .
N2 N 0.27056(12) 0.43006(8) 0.35884(7) 0.0144(3) Uani 1 1 d . . . . .
C1 C 0.39228(14) 0.51183(9) 0.24494(8) 0.0141(3) Uani 1 1 d . . . . .
C2 C 0.38761(15) 0.53546(9) 0.31250(8) 0.0158(3) Uani 1 1 d . . . . .
H2 H 0.439157 0.580241 0.328926 0.019 Uiso 1 1 calc R U . . .
C3 C 0.32052(14) 0.50484(10) 0.36011(8) 0.0148(3) Uani 1 1 d . . . . .
C4 C 0.45848(15) 0.57192(10) 0.20778(8) 0.0163(3) Uani 1 1 d . . . . .
C5 C 0.40862(15) 0.60646(10) 0.14465(8) 0.0181(3) Uani 1 1 d . . . . .
H5 H 0.331409 0.588932 0.121162 0.022 Uiso 1 1 calc R U . . .
C6 C 0.47184(17) 0.66650(10) 0.11611(9) 0.0227(4) Uani 1 1 d . . . . .
H6 H 0.436407 0.690870 0.073735 0.027 Uiso 1 1 calc R U . . .
C7 C 0.58557(18) 0.69108(11) 0.14868(10) 0.0271(4) Uani 1 1 d . . . . .
H7 H 0.628237 0.731974 0.128676 0.032 Uiso 1 1 calc R U . . .
C8 C 0.63727(18) 0.65589(12) 0.21065(10) 0.0275(4) Uani 1 1 d . . . . .
H8 H 0.716077 0.671918 0.232832 0.033 Uiso 1 1 calc R U . . .
C9 C 0.57358(16) 0.59708(11) 0.24031(9) 0.0218(3) Uani 1 1 d . . . . .
H9 H 0.608768 0.573783 0.283163 0.026 Uiso 1 1 calc R U . . .
C10 C 0.30708(14) 0.56457(10) 0.41549(8) 0.0159(3) Uani 1 1 d . . . . .
C11 C 0.26422(15) 0.64346(10) 0.39750(9) 0.0194(3) Uani 1 1 d . . . . .
H11 H 0.237663 0.657095 0.350721 0.023 Uiso 1 1 calc R U . . .
C12 C 0.26012(16) 0.70230(11) 0.44761(10) 0.0232(4) Uani 1 1 d . . . . .
H12 H 0.229436 0.755668 0.435091 0.028 Uiso 1 1 calc R U . . .
C13 C 0.30082(16) 0.68315(11) 0.51594(9) 0.0243(4) Uani 1 1 d . . . . .
H13 H 0.299365 0.723654 0.550148 0.029 Uiso 1 1 calc R U . . .
C14 C 0.34364(16) 0.60475(11) 0.53420(9) 0.0222(4) Uani 1 1 d . . . . .
H14 H 0.371193 0.591580 0.580992 0.027 Uiso 1 1 calc R U . . .
C15 C 0.34639(15) 0.54546(10) 0.48436(8) 0.0181(3) Uani 1 1 d . . . . .
H15 H 0.375131 0.491727 0.497175 0.022 Uiso 1 1 calc R U . . .
C16 C 0.32805(15) 0.42902(9) 0.14258(8) 0.0148(3) Uani 1 1 d . . . . .
C17 C 0.42744(16) 0.40810(10) 0.11262(8) 0.0176(3) Uani 1 1 d . . . . .
C18 C 0.40770(17) 0.39894(10) 0.04161(9) 0.0216(4) Uani 1 1 d . . . . .
H18 H 0.474027 0.386040 0.020137 0.026 Uiso 1 1 calc R U . . .
C19 C 0.29385(17) 0.40825(11) 0.00200(9) 0.0230(4) Uani 1 1 d . . . . .
H19 H 0.282743 0.403208 -0.046289 0.028 Uiso 1 1 calc R U . . .
C20 C 0.19607(17) 0.42493(10) 0.03284(9) 0.0213(3) Uani 1 1 d . . . . .
H20 H 0.117623 0.429466 0.005388 0.026 Uiso 1 1 calc R U . . .
C21 C 0.21028(15) 0.43525(9) 0.10354(8) 0.0167(3) Uani 1 1 d . . . . .
C22 C 0.18382(15) 0.41108(10) 0.40208(8) 0.0161(3) Uani 1 1 d . . . . .
C23 C 0.21962(15) 0.36110(10) 0.46003(9) 0.0180(3) Uani 1 1 d . . . . .
C24 C 0.13437(17) 0.34426(11) 0.50068(9) 0.0231(4) Uani 1 1 d . . . . .
H24 H 0.157070 0.311229 0.540350 0.028 Uiso 1 1 calc R U . . .
C25 C 0.01771(17) 0.37435(12) 0.48478(9) 0.0256(4) Uani 1 1 d . . . . .
H25 H -0.038734 0.362478 0.513486 0.031 Uiso 1 1 calc R U . . .
C26 C -0.01644(16) 0.42184(12) 0.42689(9) 0.0242(4) Uani 1 1 d . . . . .
H26 H -0.097096 0.441839 0.415842 0.029 Uiso 1 1 calc R U . . .
C27 C 0.06502(15) 0.44105(10) 0.38429(9) 0.0193(3) Uani 1 1 d . . . . .
C28 C 0.55346(16) 0.39361(11) 0.15321(9) 0.0238(4) Uani 1 1 d . . . . .
H28 H 0.554102 0.409743 0.201732 0.029 Uiso 1 1 calc R U . . .
C29 C 0.5854(2) 0.30207(14) 0.15184(11) 0.0438(6) Uani 1 1 d . . . . .
H29A H 0.526756 0.269939 0.171640 0.066 Uiso 1 1 calc R U . . .
H29B H 0.666809 0.293095 0.178496 0.066 Uiso 1 1 calc R U . . .
H29C H 0.582966 0.284664 0.104496 0.066 Uiso 1 1 calc R U . . .
C30 C 0.64703(18) 0.44648(16) 0.12602(11) 0.0383(5) Uani 1 1 d . . . . .
H30A H 0.651178 0.429382 0.079326 0.057 Uiso 1 1 calc R U . . .
H30B H 0.726580 0.439409 0.155393 0.057 Uiso 1 1 calc R U . . .
H30C H 0.623128 0.504437 0.125951 0.057 Uiso 1 1 calc R U . . .
C31 C 0.10078(15) 0.45424(10) 0.13547(9) 0.0182(3) Uani 1 1 d . . . . .
H31 H 0.118089 0.432976 0.183419 0.022 Uiso 1 1 calc R U . . .
C32 C -0.01325(17) 0.41079(12) 0.09810(10) 0.0267(4) Uani 1 1 d . . . . .
H32A H -0.036000 0.433251 0.051819 0.040 Uiso 1 1 calc R U . . .
H32B H -0.079467 0.419550 0.123062 0.040 Uiso 1 1 calc R U . . .
H32C H 0.002693 0.351746 0.095479 0.040 Uiso 1 1 calc R U . . .
C33 C 0.07999(17) 0.54736(11) 0.13904(10) 0.0262(4) Uani 1 1 d . . . . .
H33A H 0.149410 0.572800 0.168869 0.039 Uiso 1 1 calc R U . . .
H33B H 0.006424 0.557729 0.157439 0.039 Uiso 1 1 calc R U . . .
H33C H 0.070867 0.570971 0.093091 0.039 Uiso 1 1 calc R U . . .
C34 C 0.34559(16) 0.32412(10) 0.47891(9) 0.0188(3) Uani 1 1 d . . . . .
H34 H 0.400259 0.355286 0.453793 0.023 Uiso 1 1 calc R U . . .
C35 C 0.34434(18) 0.23390(11) 0.45593(9) 0.0242(4) Uani 1 1 d . . . . .
H35A H 0.297913 0.200950 0.483195 0.036 Uiso 1 1 calc R U . . .
H35B H 0.427544 0.213196 0.462438 0.036 Uiso 1 1 calc R U . . .
H35C H 0.306775 0.229987 0.407513 0.036 Uiso 1 1 calc R U . . .
C36 C 0.39843(18) 0.32972(11) 0.55551(9) 0.0245(4) Uani 1 1 d . . . . .
H36A H 0.395060 0.386846 0.570693 0.037 Uiso 1 1 calc R U . . .
H36B H 0.482754 0.311045 0.563849 0.037 Uiso 1 1 calc R U . . .
H36C H 0.351238 0.294837 0.580939 0.037 Uiso 1 1 calc R U . . .
C37 C 0.01861(16) 0.48921(11) 0.31915(9) 0.0229(4) Uani 1 1 d . . . . .
H37 H 0.088294 0.499037 0.295480 0.027 Uiso 1 1 calc R U . . .
C38 C -0.07609(19) 0.43833(14) 0.27151(10) 0.0333(5) Uani 1 1 d . . . . .
H38A H -0.040472 0.385739 0.261611 0.050 Uiso 1 1 calc R U . . .
H38B H -0.102902 0.468510 0.228777 0.050 Uiso 1 1 calc R U . . .
H38C H -0.145552 0.428161 0.293641 0.050 Uiso 1 1 calc R U . . .
C39 C -0.03496(18) 0.57287(13) 0.33274(10) 0.0303(4) Uani 1 1 d . . . . .
H39A H -0.106762 0.564589 0.353253 0.045 Uiso 1 1 calc R U . . .
H39B H -0.057768 0.602816 0.289547 0.045 Uiso 1 1 calc R U . . .
H39C H 0.025377 0.604715 0.364091 0.045 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
In1 N2 2.1190(13) . ?
In1 N1 2.1217(13) . ?
In1 Cl2 2.3234(4) . ?
In1 Cl1 2.3527(5) . ?
N1 C1 1.338(2) . ?
N1 C16 1.449(2) . ?
N2 C3 1.338(2) . ?
N2 C22 1.450(2) . ?
C1 C2 1.410(2) . ?
C1 C4 1.504(2) . ?
C2 C3 1.408(2) . ?
C3 C10 1.499(2) . ?
C4 C5 1.395(2) . ?
C4 C9 1.396(2) . ?
C5 C6 1.390(2) . ?
C6 C7 1.381(3) . ?
C7 C8 1.386(3) . ?
C8 C9 1.391(2) . ?
C10 C11 1.394(2) . ?
C10 C15 1.395(2) . ?
C11 C12 1.390(2) . ?
C12 C13 1.388(3) . ?
C13 C14 1.387(3) . ?
C14 C15 1.388(2) . ?
C16 C17 1.404(2) . ?
C16 C21 1.409(2) . ?
C17 C18 1.398(2) . ?
C17 C28 1.513(2) . ?
C18 C19 1.381(3) . ?
C19 C20 1.383(3) . ?
C20 C21 1.397(2) . ?
C21 C31 1.520(2) . ?
C22 C27 1.404(2) . ?
C22 C23 1.408(2) . ?
C23 C24 1.393(2) . ?
C23 C34 1.520(2) . ?
C24 C25 1.381(3) . ?
C25 C26 1.381(3) . ?
C26 C27 1.395(2) . ?
C27 C37 1.522(2) . ?
C28 C29 1.533(3) . ?
C28 C30 1.534(3) . ?
C31 C32 1.530(2) . ?
C31 C33 1.536(2) . ?
C34 C36 1.533(2) . ?
C34 C35 1.536(2) . ?
C37 C38 1.530(3) . ?
C37 C39 1.532(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 In1 N1 94.59(5) . . ?
N2 In1 Cl2 113.88(4) . . ?
N1 In1 Cl2 114.90(4) . . ?
N2 In1 Cl1 113.16(4) . . ?
N1 In1 Cl1 106.06(4) . . ?
Cl2 In1 Cl1 112.758(18) . . ?
C1 N1 C16 121.96(13) . . ?
C1 N1 In1 116.27(10) . . ?
C16 N1 In1 121.27(10) . . ?
C3 N2 C22 120.61(13) . . ?
C3 N2 In1 116.44(10) . . ?
C22 N2 In1 122.52(10) . . ?
N1 C1 C2 124.02(14) . . ?
N1 C1 C4 122.24(14) . . ?
C2 C1 C4 113.74(13) . . ?
C3 C2 C1 131.78(15) . . ?
N2 C3 C2 125.78(14) . . ?
N2 C3 C10 120.22(14) . . ?
C2 C3 C10 114.00(14) . . ?
C5 C4 C9 118.80(15) . . ?
C5 C4 C1 123.52(15) . . ?
C9 C4 C1 117.59(15) . . ?
C6 C5 C4 120.07(16) . . ?
C7 C6 C5 120.72(17) . . ?
C6 C7 C8 119.77(16) . . ?
C7 C8 C9 119.90(18) . . ?
C8 C9 C4 120.71(17) . . ?
C11 C10 C15 119.25(15) . . ?
C11 C10 C3 119.02(14) . . ?
C15 C10 C3 121.48(14) . . ?
C12 C11 C10 120.36(16) . . ?
C13 C12 C11 120.05(16) . . ?
C14 C13 C12 119.88(16) . . ?
C13 C14 C15 120.25(16) . . ?
C14 C15 C10 120.19(16) . . ?
C17 C16 C21 121.60(15) . . ?
C17 C16 N1 120.95(14) . . ?
C21 C16 N1 117.43(14) . . ?
C18 C17 C16 117.86(16) . . ?
C18 C17 C28 118.68(15) . . ?
C16 C17 C28 123.45(15) . . ?
C19 C18 C17 121.42(16) . . ?
C18 C19 C20 119.81(16) . . ?
C19 C20 C21 121.35(17) . . ?
C20 C21 C16 117.80(16) . . ?
C20 C21 C31 119.81(15) . . ?
C16 C21 C31 122.38(14) . . ?
C27 C22 C23 121.35(15) . . ?
C27 C22 N2 119.36(14) . . ?
C23 C22 N2 119.27(15) . . ?
C24 C23 C22 117.89(16) . . ?
C24 C23 C34 119.30(15) . . ?
C22 C23 C34 122.81(15) . . ?
C25 C24 C23 121.66(17) . . ?
C24 C25 C26 119.59(16) . . ?
C25 C26 C27 121.40(17) . . ?
C26 C27 C22 118.08(16) . . ?
C26 C27 C37 118.30(16) . . ?
C22 C27 C37 123.53(15) . . ?
C17 C28 C29 109.93(16) . . ?
C17 C28 C30 111.09(15) . . ?
C29 C28 C30 111.08(17) . . ?
C21 C31 C32 111.94(14) . . ?
C21 C31 C33 111.22(14) . . ?
C32 C31 C33 110.91(15) . . ?
C23 C34 C36 113.13(14) . . ?
C23 C34 C35 110.36(14) . . ?
C36 C34 C35 109.48(14) . . ?
C27 C37 C38 109.78(16) . . ?
C27 C37 C39 112.96(15) . . ?
C38 C37 C39 109.78(15) . . ?

_refine_diff_density_max         0.912
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.073



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane and dichloromethane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_GaCl_a
_database_code_depnum_ccdc_archive 'CCDC 2361633'
loop_
_audit_author_name
_audit_author_address
'Shunichiro Ito'
;Kyoto University
Japan
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_GaCl_a              
;
PROBLEM: Check Calcd Resid. Dens.  0.69Ang From Ga1            -3.68 eA-3
RESPONSE: This alert might arise from the imperfect absorption correction of heavy metal (Ga ion) compound. Although some crystals have been subjected to X-ray analyses, the reported result is the best one.
;
_vrf_DIFMN02_GaCl_a              
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: This alert might arise from the imperfect absorption correction of heavy metal (Ga ion) compound. Although some crystals have been subjected to X-ray analyses, the reported result is the best one.
;
_vrf_PLAT098_GaCl_a              
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -3.84 eA-3
RESPONSE: This alert might arise from the imperfect absorption correction of heavy metal (Ga ion) compound. Although some crystals have been subjected to X-ray analyses, the reported result is the best one.
;
_vrf_PLAT934_GaCl_a              
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          9 Check
RESPONSE: This alert might arise from the imperfect absorption correction of heavy metal (Ga ion) compound. Although some crystals have been subjected to X-ray analyses, the reported result is the best one.
;
_vrf_PLAT972_GaCl_a_2            
;
PROBLEM: Check Calcd Resid. Dens.  0.64Ang From Ga1            -3.18 eA-3
RESPONSE: This alert might arise from the imperfect absorption correction of heavy metal (Ga ion) compound. Although some crystals have been subjected to X-ray analyses, the reported result is the best one.
;
# Added during the CSD deposition process: Monday 10 June 2024 12:25 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H45 Cl2 Ga N2'
_chemical_formula_weight         682.39

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'
Ga Ga 0.2307 1.6083 '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'

_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                   11.2754(4)
_cell_length_b                   16.0756(5)
_cell_length_c                   19.9006(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.934(7)
_cell_angle_gamma                90
_cell_volume                     3553.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    25327
_cell_measurement_theta_min      1.84
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.954
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5416
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Raxis Rapid'
_diffrn_measurement_method       'oscillation method'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31821
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.078
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8094
_reflns_number_gt                6213
_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       'RAPID AUTO (Rigaku, 2017)'
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2017)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ShelXle (J. Appl. Cryst., 44, (2011) 1281-1284.)'
_computing_publication_material  
'ShelXle (J. Appl. Cryst., 44, (2011) 1281-1284.)'
_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)+(0.0808P)²+13.6274P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         8094
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.2084
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_restrained_S_all      1.214
_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 0.69099(5) 0.64001(3) 0.71618(3) 0.01857(16) Uani 1 1 d . . . . .
Cl1 Cl 0.51927(11) 0.70252(7) 0.68361(6) 0.0276(3) Uani 1 1 d . . . . .
Cl2 Cl 0.83046(11) 0.72804(7) 0.75303(6) 0.0273(3) Uani 1 1 d . . . . .
N1 N 0.7298(3) 0.5700(2) 0.64464(18) 0.0174(7) Uani 1 1 d . . . . .
N2 N 0.6628(3) 0.5574(2) 0.78180(18) 0.0172(7) Uani 1 1 d . . . . .
C1 C 0.6812(4) 0.4937(3) 0.6405(2) 0.0188(9) Uani 1 1 d . . . . .
C2 C 0.6139(4) 0.4613(3) 0.6877(2) 0.0188(9) Uani 1 1 d . . . . .
H1 H 0.563034 0.415748 0.671856 0.023 Uiso 1 1 calc R U . . .
C3 C 0.6113(4) 0.4869(3) 0.7550(2) 0.0192(9) Uani 1 1 d . . . . .
C4 C 0.6954(4) 0.4350(3) 0.5838(2) 0.0183(9) Uani 1 1 d . . . . .
C5 C 0.6573(4) 0.4555(3) 0.5162(2) 0.0224(9) Uani 1 1 d . . . . .
H2 H 0.628830 0.510105 0.504444 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6602(4) 0.3966(3) 0.4652(3) 0.0266(10) Uani 1 1 d . . . . .
H3 H 0.633893 0.410959 0.418721 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7018(5) 0.3167(3) 0.4825(3) 0.0276(11) Uani 1 1 d . . . . .
H4 H 0.703109 0.276230 0.447852 0.033 Uiso 1 1 calc R U . . .
C8 C 0.7415(4) 0.2961(3) 0.5504(3) 0.0271(11) Uani 1 1 d . . . . .
H5 H 0.771567 0.241823 0.562086 0.033 Uiso 1 1 calc R U . . .
C9 C 0.7373(4) 0.3545(3) 0.6009(3) 0.0245(10) Uani 1 1 d . . . . .
H6 H 0.762962 0.339880 0.647384 0.029 Uiso 1 1 calc R U . . .
C10 C 0.5458(4) 0.4275(3) 0.7943(2) 0.0207(9) Uani 1 1 d . . . . .
C11 C 0.5963(4) 0.3938(3) 0.8575(2) 0.0212(9) Uani 1 1 d . . . . .
H7 H 0.673390 0.411655 0.879801 0.025 Uiso 1 1 calc R U . . .
C12 C 0.5335(5) 0.3340(3) 0.8876(3) 0.0279(11) Uani 1 1 d . . . . .
H8 H 0.569312 0.309967 0.929905 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4199(5) 0.3090(3) 0.8569(3) 0.0327(12) Uani 1 1 d . . . . .
H9 H 0.377525 0.268359 0.878143 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4310(5) 0.4020(3) 0.7636(3) 0.0302(11) Uani 1 1 d . . . . .
H10 H 0.395185 0.424850 0.720898 0.036 Uiso 1 1 calc R U . . .
C14 C 0.3684(5) 0.3433(3) 0.7953(3) 0.0316(12) Uani 1 1 d . . . . .
H11 H 0.289799 0.326821 0.774275 0.038 Uiso 1 1 calc R U . . .
C16 C 0.8155(4) 0.5922(3) 0.6003(2) 0.0187(9) Uani 1 1 d . . . . .
C17 C 0.7760(4) 0.6412(3) 0.5408(2) 0.0205(9) Uani 1 1 d . . . . .
C18 C 0.8601(4) 0.6583(3) 0.4993(2) 0.0246(10) Uani 1 1 d . . . . .
H12 H 0.836106 0.690883 0.459431 0.029 Uiso 1 1 calc R U . . .
C19 C 0.9769(5) 0.6299(3) 0.5136(3) 0.0284(11) Uani 1 1 d . . . . .
H13 H 1.031630 0.641991 0.483608 0.034 Uiso 1 1 calc R U . . .
C20 C 1.0142(4) 0.5832(3) 0.5724(3) 0.0260(10) Uani 1 1 d . . . . .
H14 H 1.095127 0.564275 0.582547 0.031 Uiso 1 1 calc R U . . .
C21 C 0.9349(4) 0.5638(3) 0.6164(2) 0.0213(9) Uani 1 1 d . . . . .
C22 C 0.6504(4) 0.6765(3) 0.5235(2) 0.0207(9) Uani 1 1 d . . . . .
H15 H 0.597227 0.644236 0.549376 0.025 Uiso 1 1 calc R U . . .
C23 C 0.6492(5) 0.7684(3) 0.5460(3) 0.0262(10) Uani 1 1 d . . . . .
H16 H 0.685026 0.772916 0.594399 0.039 Uiso 1 1 calc R U . . .
H17 H 0.565957 0.788565 0.539273 0.039 Uiso 1 1 calc R U . . .
H18 H 0.695759 0.801949 0.518761 0.039 Uiso 1 1 calc R U . . .
C24 C 0.5981(5) 0.6703(3) 0.4478(3) 0.0275(10) Uani 1 1 d . . . . .
H19 H 0.642490 0.707459 0.421973 0.041 Uiso 1 1 calc R U . . .
H20 H 0.513078 0.686557 0.440396 0.041 Uiso 1 1 calc R U . . .
H21 H 0.605096 0.612905 0.432367 0.041 Uiso 1 1 calc R U . . .
C25 C 0.9836(4) 0.5160(3) 0.6813(2) 0.0251(10) Uani 1 1 d . . . . .
H22 H 0.916026 0.506913 0.707060 0.030 Uiso 1 1 calc R U . . .
C26 C 1.0809(5) 0.5677(4) 0.7260(3) 0.0343(12) Uani 1 1 d . . . . .
H23 H 1.147534 0.577882 0.701268 0.051 Uiso 1 1 calc R U . . .
H24 H 1.110817 0.537298 0.768193 0.051 Uiso 1 1 calc R U . . .
H25 H 1.046608 0.620938 0.737060 0.051 Uiso 1 1 calc R U . . .
C27 C 1.0353(5) 0.4308(3) 0.6667(3) 0.0315(11) Uani 1 1 d . . . . .
H26 H 0.973281 0.398202 0.637524 0.047 Uiso 1 1 calc R U . . .
H27 H 1.061013 0.401163 0.709847 0.047 Uiso 1 1 calc R U . . .
H28 H 1.104464 0.438534 0.643614 0.047 Uiso 1 1 calc R U . . .
C28 C 0.6771(4) 0.5722(3) 0.8546(2) 0.0191(9) Uani 1 1 d . . . . .
C29 C 0.5785(4) 0.5929(3) 0.8865(2) 0.0189(9) Uani 1 1 d . . . . .
C30 C 0.5952(5) 0.5985(3) 0.9557(3) 0.0254(10) Uani 1 1 d . . . . .
H29 H 0.528630 0.611377 0.977306 0.030 Uiso 1 1 calc R U . . .
C31 C 0.7078(5) 0.5859(3) 0.9955(3) 0.0291(11) Uani 1 1 d . . . . .
H30 H 0.717033 0.587957 1.043814 0.035 Uiso 1 1 calc R U . . .
C32 C 0.8057(5) 0.5704(3) 0.9646(2) 0.0228(10) Uani 1 1 d . . . . .
H31 H 0.883133 0.564285 0.991864 0.027 Uiso 1 1 calc R U . . .
C33 C 0.7930(4) 0.5634(3) 0.8931(2) 0.0191(9) Uani 1 1 d . . . . .
C34 C 0.4541(5) 0.6113(3) 0.8452(3) 0.0293(11) Uani 1 1 d . . . . .
H32 H 0.453741 0.593878 0.796887 0.035 Uiso 1 1 calc R U . . .
C35 C 0.4301(6) 0.7051(4) 0.8461(3) 0.0437(15) Uani 1 1 d . . . . .
H33 H 0.433069 0.723625 0.893229 0.066 Uiso 1 1 calc R U . . .
H34 H 0.350402 0.717019 0.819499 0.066 Uiso 1 1 calc R U . . .
H35 H 0.491624 0.734610 0.826013 0.066 Uiso 1 1 calc R U . . .
C36 C 0.3560(5) 0.5621(5) 0.8727(3) 0.0446(16) Uani 1 1 d . . . . .
H36 H 0.375015 0.502569 0.872835 0.067 Uiso 1 1 calc R U . . .
H37 H 0.277977 0.571910 0.843441 0.067 Uiso 1 1 calc R U . . .
H38 H 0.352356 0.580291 0.919252 0.067 Uiso 1 1 calc R U . . .
C37 C 0.9034(4) 0.5458(3) 0.8608(2) 0.0218(9) Uani 1 1 d . . . . .
H39 H 0.886053 0.566054 0.812634 0.026 Uiso 1 1 calc R U . . .
C38 C 1.0151(5) 0.5924(3) 0.8976(3) 0.0323(12) Uani 1 1 d . . . . .
H40 H 0.996272 0.651712 0.900420 0.048 Uiso 1 1 calc R U . . .
H41 H 1.081444 0.585462 0.872094 0.048 Uiso 1 1 calc R U . . .
H42 H 1.038831 0.569862 0.943708 0.048 Uiso 1 1 calc R U . . .
C39 C 0.9283(5) 0.4519(3) 0.8591(3) 0.0303(11) Uani 1 1 d . . . . .
H43 H 0.938811 0.429472 0.905593 0.045 Uiso 1 1 calc R U . . .
H44 H 1.001717 0.442267 0.840136 0.045 Uiso 1 1 calc R U . . .
H45 H 0.860272 0.424047 0.830638 0.045 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 1.923(4) . ?
Ga1 N2 1.927(4) . ?
Ga1 Cl2 2.1483(13) . ?
Ga1 Cl1 2.1785(13) . ?
N1 C1 1.340(6) . ?
N1 C16 1.461(5) . ?
N2 C3 1.342(6) . ?
N2 C28 1.449(5) . ?
C1 C2 1.404(6) . ?
C1 C4 1.501(6) . ?
C2 C3 1.406(6) . ?
C3 C10 1.505(6) . ?
C4 C5 1.379(7) . ?
C4 C9 1.400(6) . ?
C5 C6 1.394(7) . ?
C6 C7 1.390(7) . ?
C7 C8 1.388(8) . ?
C8 C9 1.382(7) . ?
C10 C15 1.395(7) . ?
C10 C11 1.398(7) . ?
C11 C12 1.389(6) . ?
C12 C13 1.380(8) . ?
C13 C14 1.379(8) . ?
C15 C14 1.392(7) . ?
C16 C21 1.405(7) . ?
C16 C17 1.428(7) . ?
C17 C18 1.388(6) . ?
C17 C22 1.509(7) . ?
C18 C19 1.377(7) . ?
C19 C20 1.392(7) . ?
C20 C21 1.392(6) . ?
C21 C25 1.521(7) . ?
C22 C24 1.524(7) . ?
C22 C23 1.544(6) . ?
C25 C26 1.533(7) . ?
C25 C27 1.536(7) . ?
C28 C33 1.403(7) . ?
C28 C29 1.413(6) . ?
C29 C30 1.360(6) . ?
C29 C34 1.528(7) . ?
C30 C31 1.389(8) . ?
C31 C32 1.377(7) . ?
C32 C33 1.409(6) . ?
C33 C37 1.523(6) . ?
C34 C35 1.533(8) . ?
C34 C36 1.535(7) . ?
C37 C39 1.537(7) . ?
C37 C38 1.539(7) . ?

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 100.58(15) . . ?
N1 Ga1 Cl2 113.06(12) . . ?
N2 Ga1 Cl2 114.79(12) . . ?
N1 Ga1 Cl1 110.69(12) . . ?
N2 Ga1 Cl1 106.09(12) . . ?
Cl2 Ga1 Cl1 111.01(5) . . ?
C1 N1 C16 119.5(4) . . ?
C1 N1 Ga1 116.0(3) . . ?
C16 N1 Ga1 124.2(3) . . ?
C3 N2 C28 120.2(4) . . ?
C3 N2 Ga1 115.0(3) . . ?
C28 N2 Ga1 124.1(3) . . ?
N1 C1 C2 124.1(4) . . ?
N1 C1 C4 121.7(4) . . ?
C2 C1 C4 114.2(4) . . ?
C1 C2 C3 129.1(4) . . ?
N2 C3 C2 123.2(4) . . ?
N2 C3 C10 123.1(4) . . ?
C2 C3 C10 113.8(4) . . ?
C5 C4 C9 119.6(4) . . ?
C5 C4 C1 121.8(4) . . ?
C9 C4 C1 118.3(4) . . ?
C4 C5 C6 120.4(5) . . ?
C7 C6 C5 119.8(5) . . ?
C8 C7 C6 120.0(5) . . ?
C9 C8 C7 120.0(5) . . ?
C8 C9 C4 120.2(5) . . ?
C15 C10 C11 118.8(4) . . ?
C15 C10 C3 117.4(4) . . ?
C11 C10 C3 123.6(4) . . ?
C12 C11 C10 119.9(5) . . ?
C13 C12 C11 120.9(5) . . ?
C14 C13 C12 119.6(5) . . ?
C14 C15 C10 120.4(5) . . ?
C13 C14 C15 120.3(5) . . ?
C21 C16 C17 121.2(4) . . ?
C21 C16 N1 119.4(4) . . ?
C17 C16 N1 119.5(4) . . ?
C18 C17 C16 117.1(4) . . ?
C18 C17 C22 120.0(4) . . ?
C16 C17 C22 122.8(4) . . ?
C19 C18 C17 122.6(5) . . ?
C18 C19 C20 119.5(4) . . ?
C19 C20 C21 121.1(5) . . ?
C20 C21 C16 118.6(4) . . ?
C20 C21 C25 118.1(4) . . ?
C16 C21 C25 123.3(4) . . ?
C17 C22 C24 112.9(4) . . ?
C17 C22 C23 110.4(4) . . ?
C24 C22 C23 109.2(4) . . ?
C21 C25 C26 109.6(4) . . ?
C21 C25 C27 112.6(4) . . ?
C26 C25 C27 109.6(4) . . ?
C33 C28 C29 120.5(4) . . ?
C33 C28 N2 117.6(4) . . ?
C29 C28 N2 121.9(4) . . ?
C30 C29 C28 119.3(4) . . ?
C30 C29 C34 119.1(4) . . ?
C28 C29 C34 121.6(4) . . ?
C29 C30 C31 121.3(5) . . ?
C32 C31 C30 119.8(5) . . ?
C31 C32 C33 121.0(5) . . ?
C28 C33 C32 117.9(4) . . ?
C28 C33 C37 122.6(4) . . ?
C32 C33 C37 119.5(4) . . ?
C29 C34 C35 109.3(5) . . ?
C29 C34 C36 111.1(5) . . ?
C35 C34 C36 111.3(5) . . ?
C33 C37 C39 111.0(4) . . ?
C33 C37 C38 111.7(4) . . ?
C39 C37 C38 110.6(4) . . ?

_refine_diff_density_max         1.868
_refine_diff_density_min         -3.835
_refine_diff_density_rms         0.167



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane and dichloromethane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
