# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_jtm06_231102_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2395485'
loop_
_audit_author_name
_audit_author_address
'Scott Sulway'
;The University of New South Wales
Australia
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_audit_creation_date             2023-11-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H32 B2 N12 Nd O6, I, 2(C H2 Cl2)'
_chemical_formula_sum            'C44 H36 B2 Cl4 I N12 Nd O6'
_chemical_formula_weight         1263.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
I I -0.4742 1.8119 '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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.0672(6)
_cell_length_b                   11.3539(7)
_cell_length_c                   11.8293(6)
_cell_angle_alpha                72.254(2)
_cell_angle_beta                 70.009(2)
_cell_angle_gamma                63.384(2)
_cell_volume                     1228.32(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9793
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      33.180
_cell_measurement_theta_min      2.502
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.695
_exptl_absorpt_coefficient_mu    1.963
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1392 before and 0.0886 after correction.
The Ratio of minimum to maximum transmission is 0.7953.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             623
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            56339
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.504
_diffrn_reflns_theta_min         2.121
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Brucker DQUEST8 CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6789
_reflns_number_total             7490
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.960
_refine_diff_density_min         -1.645
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         7490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0072P)²+3.2741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0796
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1A)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C1(H1), C2(H2), C20(H20), C14(H14), C15(H15), C13(H13), C21(H21),
 C16(H16), C5(H5), C6(H6), C8(H8), C7(H7), C9(H9), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.500000 0.500000 0.500000 0.01319(5) Uani 1 2 d S . P . .
I1 I 1.000000 0.000000 0.000000 0.04110(9) Uani 1 2 d S . P . .
Cl2 Cl 0.73231(9) 0.92611(7) -0.16065(7) 0.03282(15) Uani 1 1 d . . . . .
Cl1 Cl 0.87552(10) 0.66110(8) -0.03107(8) 0.0442(2) Uani 1 1 d . . . . .
O3 O 0.70303(18) 0.24106(17) 0.45363(16) 0.0167(3) Uani 1 1 d . . . . .
O2 O 0.21290(18) 0.53318(19) 0.58293(17) 0.0194(3) Uani 1 1 d . . . . .
O1 O 0.58648(19) 0.65259(18) 0.58330(17) 0.0185(3) Uani 1 1 d . . . . .
N1 N 0.5537(2) 0.7510(2) 0.23470(19) 0.0172(4) Uani 1 1 d . . . . .
N6 N 0.6268(2) 0.4518(2) 0.27523(18) 0.0146(3) Uani 1 1 d . . . . .
N5 N 0.6052(2) 0.5394(2) 0.16911(18) 0.0177(4) Uani 1 1 d . . . . .
N2 N 0.5530(2) 0.7076(2) 0.35574(18) 0.0156(4) Uani 1 1 d . . . . .
N3 N 0.3588(2) 0.6939(2) 0.23588(19) 0.0176(4) Uani 1 1 d . . . . .
N4 N 0.3287(2) 0.6330(2) 0.35524(18) 0.0149(4) Uani 1 1 d . . . . .
C18 C 0.7567(2) 0.2165(2) 0.3353(2) 0.0155(4) Uani 1 1 d . . . . .
C17 C 0.7126(2) 0.3321(2) 0.2426(2) 0.0153(4) Uani 1 1 d . . . . .
C19 C 0.8426(3) 0.0855(3) 0.3356(2) 0.0208(5) Uani 1 1 d . . . . .
H19 H 0.891851 0.042719 0.266482 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5934(2) 0.7876(2) 0.3848(2) 0.0173(4) Uani 1 1 d . . . . .
C1 C 0.5947(3) 0.8558(3) 0.1900(2) 0.0226(5) Uani 1 1 d . . . . .
H1 H 0.603465 0.902897 0.108040 0.027 Uiso 1 1 calc R U . . .
C11 C 0.1263(2) 0.6074(2) 0.5048(2) 0.0180(4) Uani 1 1 d . . . . .
C2 C 0.6216(3) 0.8827(3) 0.2822(3) 0.0231(5) Uani 1 1 d . . . . .
H2 H 0.652158 0.950275 0.277860 0.028 Uiso 1 1 calc R U . . .
C20 C 0.8442(3) 0.0246(3) 0.4608(2) 0.0209(5) Uani 1 1 d . . . . .
H20 H 0.895614 -0.066301 0.490457 0.025 Uiso 1 1 calc R U . . .
C14 C 0.1314(3) 0.4937(3) 0.6925(2) 0.0233(5) Uani 1 1 d . . . . .
H14 H 0.163889 0.441137 0.763677 0.028 Uiso 1 1 calc R U . . .
C4 C 0.6022(2) 0.7673(2) 0.5083(2) 0.0181(4) Uani 1 1 d . . . . .
C15 C 0.6761(3) 0.4744(3) 0.0728(2) 0.0223(5) Uani 1 1 d . . . . .
H15 H 0.676864 0.514261 -0.010525 0.027 Uiso 1 1 calc R U . . .
C13 C -0.0013(3) 0.5408(3) 0.6838(3) 0.0259(5) Uani 1 1 d . . . . .
H13 H -0.077579 0.527314 0.746259 0.031 Uiso 1 1 calc R U . . .
C10 C 0.1923(2) 0.6570(2) 0.3833(2) 0.0166(4) Uani 1 1 d . . . . .
C21 C 0.7591(3) 0.1207(2) 0.5283(2) 0.0189(4) Uani 1 1 d . . . . .
H21 H 0.740269 0.107747 0.614791 0.023 Uiso 1 1 calc R U . . .
C16 C 0.7470(3) 0.3411(3) 0.1155(2) 0.0215(5) Uani 1 1 d . . . . .
H16 H 0.805616 0.271519 0.069495 0.026 Uiso 1 1 calc R U . . .
C5 C 0.6206(3) 0.8363(3) 0.5723(3) 0.0245(5) Uani 1 1 d . . . . .
H5 H 0.633420 0.918681 0.542236 0.029 Uiso 1 1 calc R U . . .
C6 C 0.6170(3) 0.7607(3) 0.6941(3) 0.0255(5) Uani 1 1 d . . . . .
H6 H 0.626711 0.783632 0.760458 0.031 Uiso 1 1 calc R U . . .
C8 C 0.2438(3) 0.7533(3) 0.1916(2) 0.0224(5) Uani 1 1 d . . . . .
H8 H 0.239146 0.801628 0.110994 0.027 Uiso 1 1 calc R U . . .
C7 C 0.5972(3) 0.6511(3) 0.6968(2) 0.0216(5) Uani 1 1 d . . . . .
H7 H 0.591433 0.582868 0.766437 0.026 Uiso 1 1 calc R U . . .
C9 C 0.1342(3) 0.7322(3) 0.2828(3) 0.0230(5) Uani 1 1 d . . . . .
H9 H 0.040526 0.761884 0.278598 0.028 Uiso 1 1 calc R U . . .
C12 C -0.0053(3) 0.6150(3) 0.5625(3) 0.0249(5) Uani 1 1 d . . . . .
H12 H -0.084605 0.660634 0.528854 0.030 Uiso 1 1 calc R U . . .
C22 C 0.8953(3) 0.8034(3) -0.1344(3) 0.0316(6) Uani 1 1 d . . . . .
H22A H 0.958835 0.777102 -0.212924 0.038 Uiso 1 1 calc R U . . .
H22B H 0.937691 0.841997 -0.101360 0.038 Uiso 1 1 calc R U . . .
B1 B 0.5072(3) 0.6874(3) 0.1681(2) 0.0185(5) Uani 1 1 d . . . . .
H1A H 0.508827 0.736328 0.081932 0.022 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
Nd1 O3 2.8661(17) . ?
Nd1 O3 2.8661(17) 2_666 ?
Nd1 O2 2.8674(17) 2_666 ?
Nd1 O2 2.8674(17) . ?
Nd1 O1 2.8390(17) . ?
Nd1 O1 2.8390(17) 2_666 ?
Nd1 N6 2.643(2) . ?
Nd1 N6 2.643(2) 2_666 ?
Nd1 N2 2.629(2) . ?
Nd1 N2 2.629(2) 2_666 ?
Nd1 N4 2.624(2) . ?
Nd1 N4 2.624(2) 2_666 ?
Cl2 C22 1.777(3) . ?
Cl1 C22 1.756(3) . ?
O3 C18 1.383(3) . ?
O3 C21 1.382(3) . ?
O2 C11 1.375(3) . ?
O2 C14 1.380(3) . ?
O1 C4 1.381(3) . ?
O1 C7 1.382(3) . ?
N1 N2 1.363(3) . ?
N1 C1 1.355(3) . ?
N1 B1 1.538(4) . ?
N6 N5 1.361(3) . ?
N6 C17 1.346(3) . ?
N5 C15 1.357(3) . ?
N5 B1 1.537(3) . ?
N2 C3 1.343(3) . ?
N3 N4 1.368(3) . ?
N3 C8 1.349(3) . ?
N3 B1 1.540(4) . ?
N4 C10 1.345(3) . ?
C18 C17 1.441(3) . ?
C18 C19 1.359(3) . ?
C17 C16 1.402(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.433(4) . ?
C3 C2 1.407(3) . ?
C3 C4 1.439(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.370(4) . ?
C11 C10 1.440(4) . ?
C11 C12 1.355(3) . ?
C2 H2 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.346(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.349(4) . ?
C4 C5 1.355(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.429(4) . ?
C10 C9 1.402(3) . ?
C21 H21 0.9500 . ?
C16 H16 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.432(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.347(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(4) . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
C12 H12 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
B1 H1A 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Nd1 O3 180.0 . 2_666 ?
O3 Nd1 O2 62.35(5) 2_666 . ?
O3 Nd1 O2 117.65(5) . . ?
O3 Nd1 O2 62.35(5) . 2_666 ?
O3 Nd1 O2 117.65(5) 2_666 2_666 ?
O2 Nd1 O2 180.0 . 2_666 ?
O1 Nd1 O3 63.78(5) 2_666 . ?
O1 Nd1 O3 116.22(5) 2_666 2_666 ?
O1 Nd1 O3 63.78(5) . 2_666 ?
O1 Nd1 O3 116.22(5) . . ?
O1 Nd1 O2 118.18(5) 2_666 2_666 ?
O1 Nd1 O2 61.82(5) 2_666 . ?
O1 Nd1 O2 118.18(5) . . ?
O1 Nd1 O2 61.82(5) . 2_666 ?
O1 Nd1 O1 180.00(6) 2_666 . ?
N6 Nd1 O3 121.78(5) 2_666 . ?
N6 Nd1 O3 58.22(5) 2_666 2_666 ?
N6 Nd1 O3 121.78(5) . 2_666 ?
N6 Nd1 O3 58.22(5) . . ?
N6 Nd1 O2 63.62(6) . 2_666 ?
N6 Nd1 O2 63.62(6) 2_666 . ?
N6 Nd1 O2 116.38(6) 2_666 2_666 ?
N6 Nd1 O2 116.38(6) . . ?
N6 Nd1 O1 116.40(6) . . ?
N6 Nd1 O1 63.60(6) . 2_666 ?
N6 Nd1 O1 63.61(6) 2_666 . ?
N6 Nd1 O1 116.39(6) 2_666 2_666 ?
N6 Nd1 N6 180.0 2_666 . ?
N2 Nd1 O3 116.49(6) 2_666 2_666 ?
N2 Nd1 O3 116.49(6) . . ?
N2 Nd1 O3 63.51(6) . 2_666 ?
N2 Nd1 O3 63.51(6) 2_666 . ?
N2 Nd1 O2 63.64(6) . 2_666 ?
N2 Nd1 O2 116.36(6) . . ?
N2 Nd1 O2 116.36(6) 2_666 2_666 ?
N2 Nd1 O2 63.64(6) 2_666 . ?
N2 Nd1 O1 121.28(6) . 2_666 ?
N2 Nd1 O1 121.28(6) 2_666 . ?
N2 Nd1 O1 58.73(6) . . ?
N2 Nd1 O1 58.72(6) 2_666 2_666 ?
N2 Nd1 N6 69.52(6) 2_666 2_666 ?
N2 Nd1 N6 110.48(6) 2_666 . ?
N2 Nd1 N6 110.48(6) . 2_666 ?
N2 Nd1 N6 69.52(6) . . ?
N2 Nd1 N2 180.00(9) 2_666 . ?
N4 Nd1 O3 62.95(6) 2_666 . ?
N4 Nd1 O3 117.05(6) . . ?
N4 Nd1 O3 117.05(6) 2_666 2_666 ?
N4 Nd1 O3 62.95(6) . 2_666 ?
N4 Nd1 O2 58.58(6) 2_666 2_666 ?
N4 Nd1 O2 121.42(6) . 2_666 ?
N4 Nd1 O2 58.58(6) . . ?
N4 Nd1 O2 121.42(6) 2_666 . ?
N4 Nd1 O1 116.81(6) 2_666 2_666 ?
N4 Nd1 O1 63.19(6) 2_666 . ?
N4 Nd1 O1 63.19(6) . 2_666 ?
N4 Nd1 O1 116.81(6) . . ?
N4 Nd1 N6 69.36(6) . . ?
N4 Nd1 N6 110.64(6) 2_666 . ?
N4 Nd1 N6 110.64(6) . 2_666 ?
N4 Nd1 N6 69.36(6) 2_666 2_666 ?
N4 Nd1 N2 111.34(6) . 2_666 ?
N4 Nd1 N2 68.66(6) . . ?
N4 Nd1 N2 68.66(6) 2_666 2_666 ?
N4 Nd1 N2 111.34(6) 2_666 . ?
N4 Nd1 N4 180.00(6) . 2_666 ?
C18 O3 Nd1 119.87(14) . . ?
C21 O3 Nd1 133.62(15) . . ?
C21 O3 C18 106.34(19) . . ?
C11 O2 Nd1 119.21(14) . . ?
C11 O2 C14 106.5(2) . . ?
C14 O2 Nd1 134.22(16) . . ?
C4 O1 Nd1 119.58(14) . . ?
C4 O1 C7 106.50(19) . . ?
C7 O1 Nd1 132.99(15) . . ?
N2 N1 B1 121.55(19) . . ?
C1 N1 N2 109.9(2) . . ?
C1 N1 B1 128.5(2) . . ?
N5 N6 Nd1 126.91(14) . . ?
C17 N6 Nd1 126.83(15) . . ?
C17 N6 N5 105.80(19) . . ?
N6 N5 B1 121.76(19) . . ?
C15 N5 N6 110.0(2) . . ?
C15 N5 B1 128.2(2) . . ?
N1 N2 Nd1 127.29(15) . . ?
C3 N2 Nd1 126.72(16) . . ?
C3 N2 N1 105.87(19) . . ?
N4 N3 B1 121.60(19) . . ?
C8 N3 N4 110.4(2) . . ?
C8 N3 B1 128.0(2) . . ?
N3 N4 Nd1 127.34(15) . . ?
C10 N4 Nd1 127.18(16) . . ?
C10 N4 N3 105.48(19) . . ?
O3 C18 C17 114.7(2) . . ?
C19 C18 O3 109.9(2) . . ?
C19 C18 C17 135.4(2) . . ?
N6 C17 C18 119.7(2) . . ?
N6 C17 C16 111.3(2) . . ?
C16 C17 C18 129.0(2) . . ?
C18 C19 H19 126.7 . . ?
C18 C19 C20 106.5(2) . . ?
C20 C19 H19 126.7 . . ?
N2 C3 C2 110.9(2) . . ?
N2 C3 C4 119.3(2) . . ?
C2 C3 C4 129.8(2) . . ?
N1 C1 H1 125.5 . . ?
N1 C1 C2 109.0(2) . . ?
C2 C1 H1 125.5 . . ?
O2 C11 C10 115.4(2) . . ?
C12 C11 O2 110.0(2) . . ?
C12 C11 C10 134.6(2) . . ?
C3 C2 H2 127.9 . . ?
C1 C2 C3 104.3(2) . . ?
C1 C2 H2 127.9 . . ?
C19 C20 H20 126.5 . . ?
C21 C20 C19 107.0(2) . . ?
C21 C20 H20 126.5 . . ?
O2 C14 H14 125.0 . . ?
C13 C14 O2 110.0(2) . . ?
C13 C14 H14 125.0 . . ?
O1 C4 C3 115.0(2) . . ?
C5 C4 O1 109.9(2) . . ?
C5 C4 C3 135.1(2) . . ?
N5 C15 H15 125.5 . . ?
N5 C15 C16 108.9(2) . . ?
C16 C15 H15 125.5 . . ?
C14 C13 H13 126.6 . . ?
C14 C13 C12 106.9(2) . . ?
C12 C13 H13 126.6 . . ?
N4 C10 C11 119.6(2) . . ?
N4 C10 C9 111.2(2) . . ?
C9 C10 C11 129.2(2) . . ?
O3 C21 H21 124.9 . . ?
C20 C21 O3 110.3(2) . . ?
C20 C21 H21 124.9 . . ?
C17 C16 H16 128.0 . . ?
C15 C16 C17 103.9(2) . . ?
C15 C16 H16 128.0 . . ?
C4 C5 H5 126.7 . . ?
C4 C5 C6 106.6(2) . . ?
C6 C5 H5 126.7 . . ?
C5 C6 H6 126.5 . . ?
C7 C6 C5 107.1(2) . . ?
C7 C6 H6 126.5 . . ?
N3 C8 H8 125.7 . . ?
N3 C8 C9 108.7(2) . . ?
C9 C8 H8 125.7 . . ?
O1 C7 H7 125.0 . . ?
C6 C7 O1 110.0(2) . . ?
C6 C7 H7 125.0 . . ?
C10 C9 H9 127.8 . . ?
C8 C9 C10 104.3(2) . . ?
C8 C9 H9 127.8 . . ?
C11 C12 C13 106.6(2) . . ?
C11 C12 H12 126.7 . . ?
C13 C12 H12 126.7 . . ?
Cl2 C22 H22A 109.4 . . ?
Cl2 C22 H22B 109.4 . . ?
Cl1 C22 Cl2 111.15(17) . . ?
Cl1 C22 H22A 109.4 . . ?
Cl1 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N1 B1 N3 109.3(2) . . ?
N1 B1 H1A 109.9 . . ?
N5 B1 N1 109.5(2) . . ?
N5 B1 N3 108.3(2) . . ?
N5 B1 H1A 109.9 . . ?
N3 B1 H1A 109.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O3 C18 C17 5.7(3) . . . . ?
Nd1 O3 C18 C19 -175.44(15) . . . . ?
Nd1 O3 C21 C20 175.03(16) . . . . ?
Nd1 O2 C11 C10 3.0(3) . . . . ?
Nd1 O2 C11 C12 -177.80(17) . . . . ?
Nd1 O2 C14 C13 177.57(18) . . . . ?
Nd1 O1 C4 C3 -9.3(3) . . . . ?
Nd1 O1 C4 C5 169.70(16) . . . . ?
Nd1 O1 C7 C6 -167.74(17) . . . . ?
Nd1 N6 N5 C15 -172.30(17) . . . . ?
Nd1 N6 N5 B1 5.0(3) . . . . ?
Nd1 N6 C17 C18 -7.7(3) . . . . ?
Nd1 N6 C17 C16 172.50(16) . . . . ?
Nd1 N2 C3 C2 175.86(16) . . . . ?
Nd1 N2 C3 C4 -4.2(3) . . . . ?
Nd1 N4 C10 C11 0.2(3) . . . . ?
Nd1 N4 C10 C9 179.64(16) . . . . ?
O3 C18 C17 N6 0.6(3) . . . . ?
O3 C18 C17 C16 -179.7(2) . . . . ?
O3 C18 C19 C20 -0.6(3) . . . . ?
O2 C11 C10 N4 -2.2(3) . . . . ?
O2 C11 C10 C9 178.4(2) . . . . ?
O2 C11 C12 C13 -0.3(3) . . . . ?
O2 C14 C13 C12 -0.3(3) . . . . ?
O1 C4 C5 C6 0.3(3) . . . . ?
N1 N2 C3 C2 -0.4(3) . . . . ?
N1 N2 C3 C4 179.6(2) . . . . ?
N1 C1 C2 C3 -0.2(3) . . . . ?
N6 N5 C15 C16 -0.4(3) . . . . ?
N6 N5 B1 N1 56.3(3) . . . . ?
N6 N5 B1 N3 -62.8(3) . . . . ?
N6 C17 C16 C15 -0.1(3) . . . . ?
N5 N6 C17 C18 179.7(2) . . . . ?
N5 N6 C17 C16 -0.1(3) . . . . ?
N5 C15 C16 C17 0.3(3) . . . . ?
N2 N1 C1 C2 -0.1(3) . . . . ?
N2 N1 B1 N5 -63.0(3) . . . . ?
N2 N1 B1 N3 55.5(3) . . . . ?
N2 C3 C2 C1 0.4(3) . . . . ?
N2 C3 C4 O1 8.9(3) . . . . ?
N2 C3 C4 C5 -169.8(3) . . . . ?
N3 N4 C10 C11 -179.1(2) . . . . ?
N3 N4 C10 C9 0.4(3) . . . . ?
N3 C8 C9 C10 0.1(3) . . . . ?
N4 N3 C8 C9 0.1(3) . . . . ?
N4 N3 B1 N1 -60.2(3) . . . . ?
N4 N3 B1 N5 59.1(3) . . . . ?
N4 C10 C9 C8 -0.3(3) . . . . ?
C18 O3 C21 C20 0.1(3) . . . . ?
C18 C17 C16 C15 -179.9(2) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C17 N6 N5 C15 0.3(3) . . . . ?
C17 N6 N5 B1 177.6(2) . . . . ?
C17 C18 C19 C20 177.9(3) . . . . ?
C19 C18 C17 N6 -177.9(3) . . . . ?
C19 C18 C17 C16 1.9(5) . . . . ?
C19 C20 C21 O3 -0.4(3) . . . . ?
C3 C4 C5 C6 179.0(3) . . . . ?
C1 N1 N2 Nd1 -175.96(16) . . . . ?
C1 N1 N2 C3 0.3(3) . . . . ?
C1 N1 B1 N5 119.7(3) . . . . ?
C1 N1 B1 N3 -121.8(3) . . . . ?
C11 O2 C14 C13 0.2(3) . . . . ?
C11 C10 C9 C8 179.0(2) . . . . ?
C2 C3 C4 O1 -171.2(2) . . . . ?
C2 C3 C4 C5 10.2(5) . . . . ?
C14 O2 C11 C10 -179.1(2) . . . . ?
C14 O2 C11 C12 0.1(3) . . . . ?
C14 C13 C12 C11 0.4(3) . . . . ?
C4 O1 C7 C6 0.8(3) . . . . ?
C4 C3 C2 C1 -179.6(2) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C15 N5 B1 N1 -126.9(3) . . . . ?
C15 N5 B1 N3 114.0(3) . . . . ?
C10 C11 C12 C13 178.7(3) . . . . ?
C21 O3 C18 C17 -178.5(2) . . . . ?
C21 O3 C18 C19 0.3(3) . . . . ?
C5 C6 C7 O1 -0.6(3) . . . . ?
C8 N3 N4 Nd1 -179.55(16) . . . . ?
C8 N3 N4 C10 -0.3(3) . . . . ?
C8 N3 B1 N1 121.3(3) . . . . ?
C8 N3 B1 N5 -119.4(3) . . . . ?
C7 O1 C4 C3 -179.7(2) . . . . ?
C7 O1 C4 C5 -0.7(3) . . . . ?
C12 C11 C10 N4 178.9(3) . . . . ?
C12 C11 C10 C9 -0.5(5) . . . . ?
B1 N1 N2 Nd1 6.3(3) . . . . ?
B1 N1 N2 C3 -177.4(2) . . . . ?
B1 N1 C1 C2 177.5(2) . . . . ?
B1 N5 C15 C16 -177.5(2) . . . . ?
B1 N3 N4 Nd1 1.7(3) . . . . ?
B1 N3 N4 C10 -179.0(2) . . . . ?
B1 N3 C8 C9 178.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jrt88_220502_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2395488'
loop_
_audit_author_name
_audit_author_address
'Scott Sulway'
;The University of New South Wales
Australia
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H32 B2 Ce N12 O6, I, 2(C H2 Cl2)'
_chemical_formula_sum            'C44 H36 B2 Ce Cl4 I N12 O6'
_chemical_formula_weight         1259.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.0781(6)
_cell_length_b                   11.3685(6)
_cell_length_c                   11.8447(6)
_cell_angle_alpha                72.306(2)
_cell_angle_beta                 70.058(2)
_cell_angle_gamma                63.402(2)
_cell_volume                     1233.43(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      33.25
_cell_measurement_theta_min      3.80
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.462
_exptl_absorpt_coefficient_mu    1.825
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.5068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1486 before and 0.1044 after correction.
The Ratio of minimum to maximum transmission is 0.6788.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             621
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            119001
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.995
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7141
_reflns_number_total             7501
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.947
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         7501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+1.8043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0738
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C7(H7), C19(H19), C6(H6), C9(H9), C8(H8), C5(H5), C13(H13), C2(H2),
 C1(H1), C12(H12), C14(H14), C21(H21), C16(H16), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.500000 0.500000 0.500000 0.01355(4) Uani 1 2 d S . P . .
I1 I 0.000000 1.000000 0.000000 0.04657(8) Uani 1 2 d S . P . .
Cl2 Cl 0.26482(7) 1.07434(6) 0.16239(6) 0.03720(13) Uani 1 1 d . . . . .
Cl1 Cl 0.12592(8) 1.33921(6) 0.03164(7) 0.0510(2) Uani 1 1 d . . . . .
O3 O 0.70376(14) 0.24183(13) 0.45190(12) 0.0188(2) Uani 1 1 d . . . . .
O1 O 0.58657(15) 0.65519(14) 0.58067(13) 0.0211(3) Uani 1 1 d . . . . .
O2 O 0.21223(14) 0.53408(14) 0.58122(13) 0.0215(3) Uani 1 1 d . . . . .
N3 N 0.35839(17) 0.69415(16) 0.23398(15) 0.0197(3) Uani 1 1 d . . . . .
N4 N 0.32832(16) 0.63351(15) 0.35293(14) 0.0174(3) Uani 1 1 d . . . . .
N5 N 0.60458(17) 0.53948(16) 0.16713(14) 0.0203(3) Uani 1 1 d . . . . .
N1 N 0.55286(17) 0.75174(15) 0.23231(15) 0.0198(3) Uani 1 1 d . . . . .
N6 N 0.62656(16) 0.45249(15) 0.27340(14) 0.0170(3) Uani 1 1 d . . . . .
C20 C 0.8447(2) 0.02586(19) 0.45842(19) 0.0229(4) Uani 1 1 d . . . . .
H20 H 0.896209 -0.065012 0.487762 0.028 Uiso 1 1 calc R U . . .
C11 C 0.12598(19) 0.60807(18) 0.50288(19) 0.0203(3) Uani 1 1 d . . . . .
N2 N 0.55268(16) 0.70872(15) 0.35283(14) 0.0175(3) Uani 1 1 d . . . . .
C7 C 0.5973(2) 0.6543(2) 0.6937(2) 0.0248(4) Uani 1 1 d . . . . .
H7 H 0.590975 0.586740 0.763635 0.030 Uiso 1 1 calc R U . . .
C19 C 0.8425(2) 0.08689(19) 0.33363(19) 0.0229(4) Uani 1 1 d . . . . .
H19 H 0.891607 0.044481 0.264371 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6180(2) 0.7638(2) 0.6900(2) 0.0291(4) Uani 1 1 d . . . . .
H6 H 0.628337 0.787039 0.755774 0.035 Uiso 1 1 calc R U . . .
C9 C 0.1336(2) 0.7328(2) 0.2811(2) 0.0261(4) Uani 1 1 d . . . . .
H9 H 0.040030 0.762712 0.276870 0.031 Uiso 1 1 calc R U . . .
C18 C 0.75628(18) 0.21764(18) 0.33397(17) 0.0175(3) Uani 1 1 d . . . . .
C4 C 0.60242(19) 0.76912(18) 0.50519(19) 0.0203(3) Uani 1 1 d . . . . .
C3 C 0.59362(18) 0.78845(18) 0.38166(18) 0.0196(3) Uani 1 1 d . . . . .
C8 C 0.2432(2) 0.7535(2) 0.1901(2) 0.0253(4) Uani 1 1 d . . . . .
H8 H 0.238370 0.801725 0.109677 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6213(2) 0.8384(2) 0.5685(2) 0.0273(4) Uani 1 1 d . . . . .
H5 H 0.634233 0.920504 0.537919 0.033 Uiso 1 1 calc R U . . .
C17 C 0.71218(18) 0.33271(18) 0.24114(17) 0.0180(3) Uani 1 1 d . . . . .
C13 C -0.0020(2) 0.5431(2) 0.6816(2) 0.0297(4) Uani 1 1 d . . . . .
H13 H -0.078530 0.530588 0.744048 0.036 Uiso 1 1 calc R U . . .
C2 C 0.6212(2) 0.8835(2) 0.2792(2) 0.0272(4) Uani 1 1 d . . . . .
H2 H 0.651607 0.951146 0.274656 0.033 Uiso 1 1 calc R U . . .
C10 C 0.19189(19) 0.65726(18) 0.38143(18) 0.0190(3) Uani 1 1 d . . . . .
C1 C 0.5941(2) 0.85593(19) 0.1873(2) 0.0261(4) Uani 1 1 d . . . . .
H1 H 0.602888 0.902571 0.105310 0.031 Uiso 1 1 calc R U . . .
C12 C -0.0057(2) 0.6164(2) 0.5605(2) 0.0284(4) Uani 1 1 d . . . . .
H12 H -0.084806 0.661999 0.526803 0.034 Uiso 1 1 calc R U . . .
C14 C 0.1306(2) 0.4951(2) 0.6906(2) 0.0264(4) Uani 1 1 d . . . . .
H14 H 0.162963 0.442286 0.761607 0.032 Uiso 1 1 calc R U . . .
C21 C 0.7600(2) 0.12170(19) 0.52636(18) 0.0219(3) Uani 1 1 d . . . . .
H21 H 0.741633 0.108615 0.612718 0.026 Uiso 1 1 calc R U . . .
C16 C 0.7458(2) 0.3413(2) 0.11416(18) 0.0244(4) Uani 1 1 d . . . . .
H16 H 0.803849 0.271633 0.068296 0.029 Uiso 1 1 calc R U . . .
C15 C 0.6747(2) 0.4748(2) 0.07142(18) 0.0260(4) Uani 1 1 d . . . . .
H15 H 0.675170 0.514492 -0.011739 0.031 Uiso 1 1 calc R U . . .
C22 C 0.1039(3) 1.1976(2) 0.1335(3) 0.0358(5) Uani 1 1 d . . . . .
H22A H 0.062529 1.159653 0.098679 0.043 Uiso 1 1 calc R U . . .
H22B H 0.038829 1.224073 0.211263 0.043 Uiso 1 1 calc R U . . .
B1 B 0.5065(2) 0.6875(2) 0.16637(19) 0.0211(4) Uani 1 1 d . . . . .
H1A H 0.506(3) 0.741(3) 0.074(3) 0.025 Uiso 1 1 d . 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
Ce1 O3 2.8707(13) 2_666 ?
Ce1 O3 2.8707(13) . ?
Ce1 O1 2.8478(13) 2_666 ?
Ce1 O1 2.8478(13) . ?
Ce1 O2 2.8753(13) . ?
Ce1 O2 2.8753(13) 2_666 ?
Ce1 N4 2.6502(15) 2_666 ?
Ce1 N4 2.6502(15) . ?
Ce1 N6 2.6641(15) . ?
Ce1 N6 2.6641(15) 2_666 ?
Ce1 N2 2.6535(15) 2_666 ?
Ce1 N2 2.6535(15) . ?
Cl2 C22 1.774(3) . ?
Cl1 C22 1.754(3) . ?
O3 C18 1.379(2) . ?
O3 C21 1.383(2) . ?
O1 C7 1.381(2) . ?
O1 C4 1.379(2) . ?
O2 C11 1.376(2) . ?
O2 C14 1.379(2) . ?
N3 N4 1.366(2) . ?
N3 C8 1.350(2) . ?
N3 B1 1.539(3) . ?
N4 C10 1.346(2) . ?
N5 N6 1.363(2) . ?
N5 C15 1.351(3) . ?
N5 B1 1.541(3) . ?
N1 N2 1.361(2) . ?
N1 C1 1.353(2) . ?
N1 B1 1.537(3) . ?
N6 C17 1.346(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.433(3) . ?
C20 C21 1.348(3) . ?
C11 C10 1.441(3) . ?
C11 C12 1.356(3) . ?
N2 C3 1.344(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.349(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.361(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.429(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.378(3) . ?
C9 C10 1.405(3) . ?
C18 C17 1.442(3) . ?
C4 C3 1.443(3) . ?
C4 C5 1.356(3) . ?
C3 C2 1.407(3) . ?
C8 H8 0.9500 . ?
C5 H5 0.9500 . ?
C17 C16 1.404(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.427(3) . ?
C13 C14 1.350(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.374(3) . ?
C1 H1 0.9500 . ?
C12 H12 0.9500 . ?
C14 H14 0.9500 . ?
C21 H21 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.384(3) . ?
C15 H15 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
B1 H1A 1.08(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
O3 Ce1 O3 180.0 . 2_666 ?
O3 Ce1 O2 62.07(4) . 2_666 ?
O3 Ce1 O2 117.93(4) . . ?
O3 Ce1 O2 117.93(4) 2_666 2_666 ?
O3 Ce1 O2 62.07(4) 2_666 . ?
O1 Ce1 O3 63.53(4) . 2_666 ?
O1 Ce1 O3 116.46(4) . . ?
O1 Ce1 O3 116.47(4) 2_666 2_666 ?
O1 Ce1 O3 63.54(4) 2_666 . ?
O1 Ce1 O1 180.0 2_666 . ?
O1 Ce1 O2 118.46(4) . . ?
O1 Ce1 O2 118.46(4) 2_666 2_666 ?
O1 Ce1 O2 61.54(4) . 2_666 ?
O1 Ce1 O2 61.54(4) 2_666 . ?
O2 Ce1 O2 180.0 . 2_666 ?
N4 Ce1 O3 63.43(4) 2_666 . ?
N4 Ce1 O3 63.43(4) . 2_666 ?
N4 Ce1 O3 116.57(4) . . ?
N4 Ce1 O3 116.57(4) 2_666 2_666 ?
N4 Ce1 O1 63.70(4) . 2_666 ?
N4 Ce1 O1 63.70(4) 2_666 . ?
N4 Ce1 O1 116.30(4) . . ?
N4 Ce1 O1 116.30(4) 2_666 2_666 ?
N4 Ce1 O2 58.44(4) . . ?
N4 Ce1 O2 58.45(4) 2_666 2_666 ?
N4 Ce1 O2 121.55(4) . 2_666 ?
N4 Ce1 O2 121.55(4) 2_666 . ?
N4 Ce1 N4 180.00(5) 2_666 . ?
N4 Ce1 N6 68.76(5) 2_666 2_666 ?
N4 Ce1 N6 111.24(5) 2_666 . ?
N4 Ce1 N6 68.76(5) . . ?
N4 Ce1 N6 111.24(5) . 2_666 ?
N4 Ce1 N2 111.94(5) . 2_666 ?
N4 Ce1 N2 111.94(5) 2_666 . ?
N4 Ce1 N2 68.06(5) . . ?
N4 Ce1 N2 68.06(5) 2_666 2_666 ?
N6 Ce1 O3 58.11(4) . . ?
N6 Ce1 O3 121.89(4) . 2_666 ?
N6 Ce1 O3 121.89(4) 2_666 . ?
N6 Ce1 O3 58.11(4) 2_666 2_666 ?
N6 Ce1 O1 64.10(4) 2_666 . ?
N6 Ce1 O1 64.10(4) . 2_666 ?
N6 Ce1 O1 115.90(4) . . ?
N6 Ce1 O1 115.90(4) 2_666 2_666 ?
N6 Ce1 O2 115.87(4) 2_666 2_666 ?
N6 Ce1 O2 115.87(4) . . ?
N6 Ce1 O2 64.13(4) 2_666 . ?
N6 Ce1 O2 64.13(4) . 2_666 ?
N6 Ce1 N6 180.0 2_666 . ?
N2 Ce1 O3 64.05(4) 2_666 . ?
N2 Ce1 O3 115.95(4) . . ?
N2 Ce1 O3 115.95(4) 2_666 2_666 ?
N2 Ce1 O3 64.05(4) . 2_666 ?
N2 Ce1 O1 121.38(5) 2_666 . ?
N2 Ce1 O1 121.38(5) . 2_666 ?
N2 Ce1 O1 58.62(5) 2_666 2_666 ?
N2 Ce1 O1 58.62(5) . . ?
N2 Ce1 O2 115.86(4) 2_666 2_666 ?
N2 Ce1 O2 115.86(4) . . ?
N2 Ce1 O2 64.14(4) . 2_666 ?
N2 Ce1 O2 64.14(4) 2_666 . ?
N2 Ce1 N6 111.11(5) 2_666 . ?
N2 Ce1 N6 111.11(5) . 2_666 ?
N2 Ce1 N6 68.89(5) 2_666 2_666 ?
N2 Ce1 N6 68.89(5) . . ?
N2 Ce1 N2 180.0 . 2_666 ?
C18 O3 Ce1 120.00(10) . . ?
C18 O3 C21 106.52(14) . . ?
C21 O3 Ce1 133.28(11) . . ?
C7 O1 Ce1 132.50(12) . . ?
C4 O1 Ce1 119.88(11) . . ?
C4 O1 C7 106.71(15) . . ?
C11 O2 Ce1 119.45(11) . . ?
C11 O2 C14 106.59(15) . . ?
C14 O2 Ce1 133.90(12) . . ?
N4 N3 B1 121.65(15) . . ?
C8 N3 N4 110.13(16) . . ?
C8 N3 B1 128.20(17) . . ?
N3 N4 Ce1 127.57(11) . . ?
C10 N4 Ce1 126.67(12) . . ?
C10 N4 N3 105.75(15) . . ?
N6 N5 B1 121.47(15) . . ?
C15 N5 N6 110.20(16) . . ?
C15 N5 B1 128.27(16) . . ?
N2 N1 B1 121.54(15) . . ?
C1 N1 N2 109.89(17) . . ?
C1 N1 B1 128.54(17) . . ?
N5 N6 Ce1 127.35(11) . . ?
C17 N6 Ce1 126.42(12) . . ?
C17 N6 N5 105.73(15) . . ?
C19 C20 H20 126.5 . . ?
C21 C20 H20 126.5 . . ?
C21 C20 C19 107.08(17) . . ?
O2 C11 C10 115.58(15) . . ?
C12 C11 O2 109.97(18) . . ?
C12 C11 C10 134.44(19) . . ?
N1 N2 Ce1 127.66(11) . . ?
C3 N2 Ce1 126.14(12) . . ?
C3 N2 N1 106.07(15) . . ?
O1 C7 H7 125.1 . . ?
C6 C7 O1 109.79(19) . . ?
C6 C7 H7 125.1 . . ?
C20 C19 H19 126.8 . . ?
C18 C19 C20 106.40(17) . . ?
C18 C19 H19 126.8 . . ?
C7 C6 H6 126.5 . . ?
C7 C6 C5 107.04(19) . . ?
C5 C6 H6 126.5 . . ?
C8 C9 H9 127.9 . . ?
C8 C9 C10 104.26(17) . . ?
C10 C9 H9 127.9 . . ?
O3 C18 C17 115.12(15) . . ?
C19 C18 O3 109.97(16) . . ?
C19 C18 C17 134.89(18) . . ?
O1 C4 C3 115.07(16) . . ?
C5 C4 O1 109.76(18) . . ?
C5 C4 C3 135.17(19) . . ?
N2 C3 C4 119.60(16) . . ?
N2 C3 C2 110.85(18) . . ?
C2 C3 C4 129.55(18) . . ?
N3 C8 C9 108.91(18) . . ?
N3 C8 H8 125.5 . . ?
C9 C8 H8 125.5 . . ?
C6 C5 H5 126.7 . . ?
C4 C5 C6 106.70(18) . . ?
C4 C5 H5 126.7 . . ?
N6 C17 C18 119.65(16) . . ?
N6 C17 C16 111.28(16) . . ?
C16 C17 C18 129.08(17) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 H13 126.5 . . ?
C14 C13 C12 107.05(19) . . ?
C3 C2 H2 127.9 . . ?
C1 C2 C3 104.12(17) . . ?
C1 C2 H2 127.9 . . ?
N4 C10 C11 119.77(16) . . ?
N4 C10 C9 110.94(18) . . ?
C9 C10 C11 129.28(17) . . ?
N1 C1 C2 109.06(18) . . ?
N1 C1 H1 125.5 . . ?
C2 C1 H1 125.5 . . ?
C11 C12 C13 106.56(19) . . ?
C11 C12 H12 126.7 . . ?
C13 C12 H12 126.7 . . ?
O2 C14 H14 125.1 . . ?
C13 C14 O2 109.83(19) . . ?
C13 C14 H14 125.1 . . ?
O3 C21 H21 125.0 . . ?
C20 C21 O3 110.04(17) . . ?
C20 C21 H21 125.0 . . ?
C17 C16 H16 128.1 . . ?
C15 C16 C17 103.85(17) . . ?
C15 C16 H16 128.1 . . ?
N5 C15 C16 108.94(17) . . ?
N5 C15 H15 125.5 . . ?
C16 C15 H15 125.5 . . ?
Cl2 C22 H22A 109.4 . . ?
Cl2 C22 H22B 109.4 . . ?
Cl1 C22 Cl2 111.21(13) . . ?
Cl1 C22 H22A 109.4 . . ?
Cl1 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N3 B1 N5 108.36(16) . . ?
N3 B1 H1A 108.7(15) . . ?
N5 B1 H1A 110.5(15) . . ?
N1 B1 N3 109.32(15) . . ?
N1 B1 N5 109.79(16) . . ?
N1 B1 H1A 110.1(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O3 C18 C19 -175.35(12) . . . . ?
Ce1 O3 C18 C17 6.0(2) . . . . ?
Ce1 O3 C21 C20 174.75(12) . . . . ?
Ce1 O1 C7 C6 -168.27(13) . . . . ?
Ce1 O1 C4 C3 -9.3(2) . . . . ?
Ce1 O1 C4 C5 169.94(13) . . . . ?
Ce1 O2 C11 C10 3.2(2) . . . . ?
Ce1 O2 C11 C12 -177.43(13) . . . . ?
Ce1 O2 C14 C13 177.02(14) . . . . ?
Ce1 N4 C10 C11 0.2(2) . . . . ?
Ce1 N4 C10 C9 179.23(12) . . . . ?
Ce1 N6 C17 C18 -7.8(2) . . . . ?
Ce1 N6 C17 C16 172.20(13) . . . . ?
Ce1 N2 C3 C4 -4.6(2) . . . . ?
Ce1 N2 C3 C2 175.93(12) . . . . ?
O3 C18 C17 N6 0.4(2) . . . . ?
O3 C18 C17 C16 -179.51(19) . . . . ?
O1 C7 C6 C5 -0.2(2) . . . . ?
O1 C4 C3 N2 9.1(2) . . . . ?
O1 C4 C3 C2 -171.54(19) . . . . ?
O1 C4 C5 C6 0.3(2) . . . . ?
O2 C11 C10 N4 -2.3(3) . . . . ?
O2 C11 C10 C9 178.79(19) . . . . ?
O2 C11 C12 C13 -0.2(2) . . . . ?
N3 N4 C10 C11 -178.87(16) . . . . ?
N3 N4 C10 C9 0.2(2) . . . . ?
N4 N3 C8 C9 0.1(2) . . . . ?
N4 N3 B1 N5 59.1(2) . . . . ?
N4 N3 B1 N1 -60.5(2) . . . . ?
N5 N6 C17 C18 179.89(16) . . . . ?
N5 N6 C17 C16 -0.2(2) . . . . ?
N1 N2 C3 C4 179.20(16) . . . . ?
N1 N2 C3 C2 -0.3(2) . . . . ?
N6 N5 C15 C16 -0.1(2) . . . . ?
N6 N5 B1 N3 -63.3(2) . . . . ?
N6 N5 B1 N1 56.1(2) . . . . ?
N6 C17 C16 C15 0.1(2) . . . . ?
C20 C19 C18 O3 -0.3(2) . . . . ?
C20 C19 C18 C17 177.9(2) . . . . ?
C11 O2 C14 C13 -0.2(2) . . . . ?
N2 N1 C1 C2 -0.3(2) . . . . ?
N2 N1 B1 N3 55.9(2) . . . . ?
N2 N1 B1 N5 -62.9(2) . . . . ?
N2 C3 C2 C1 0.1(2) . . . . ?
C7 O1 C4 C3 -179.68(16) . . . . ?
C7 O1 C4 C5 -0.5(2) . . . . ?
C7 C6 C5 C4 0.0(2) . . . . ?
C19 C20 C21 O3 -0.4(2) . . . . ?
C19 C18 C17 N6 -177.7(2) . . . . ?
C19 C18 C17 C16 2.3(4) . . . . ?
C18 O3 C21 C20 0.2(2) . . . . ?
C18 C17 C16 C15 -180.0(2) . . . . ?
C4 O1 C7 C6 0.4(2) . . . . ?
C4 C3 C2 C1 -179.32(19) . . . . ?
C3 C4 C5 C6 179.3(2) . . . . ?
C3 C2 C1 N1 0.1(2) . . . . ?
C8 N3 N4 Ce1 -179.22(12) . . . . ?
C8 N3 N4 C10 -0.2(2) . . . . ?
C8 N3 B1 N5 -119.4(2) . . . . ?
C8 N3 B1 N1 121.0(2) . . . . ?
C8 C9 C10 N4 -0.1(2) . . . . ?
C8 C9 C10 C11 178.83(19) . . . . ?
C5 C4 C3 N2 -169.8(2) . . . . ?
C5 C4 C3 C2 9.5(4) . . . . ?
C17 C16 C15 N5 0.1(2) . . . . ?
C10 C11 C12 C13 178.9(2) . . . . ?
C10 C9 C8 N3 0.0(2) . . . . ?
C1 N1 N2 Ce1 -175.77(12) . . . . ?
C1 N1 N2 C3 0.4(2) . . . . ?
C1 N1 B1 N3 -122.0(2) . . . . ?
C1 N1 B1 N5 119.3(2) . . . . ?
C12 C11 C10 N4 178.5(2) . . . . ?
C12 C11 C10 C9 -0.4(4) . . . . ?
C12 C13 C14 O2 0.1(3) . . . . ?
C14 O2 C11 C10 -179.06(16) . . . . ?
C14 O2 C11 C12 0.3(2) . . . . ?
C14 C13 C12 C11 0.1(3) . . . . ?
C21 O3 C18 C19 0.1(2) . . . . ?
C21 O3 C18 C17 -178.53(16) . . . . ?
C21 C20 C19 C18 0.4(2) . . . . ?
C15 N5 N6 Ce1 -172.07(14) . . . . ?
C15 N5 N6 C17 0.2(2) . . . . ?
C15 N5 B1 N3 113.8(2) . . . . ?
C15 N5 B1 N1 -126.9(2) . . . . ?
B1 N3 N4 Ce1 2.0(2) . . . . ?
B1 N3 N4 C10 -178.94(16) . . . . ?
B1 N3 C8 C9 178.76(18) . . . . ?
B1 N5 N6 Ce1 5.5(2) . . . . ?
B1 N5 N6 C17 177.70(17) . . . . ?
B1 N5 C15 C16 -177.5(2) . . . . ?
B1 N1 N2 Ce1 6.1(2) . . . . ?
B1 N1 N2 C3 -177.82(16) . . . . ?
B1 N1 C1 C2 177.70(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jtm004_231017_a
_database_code_depnum_ccdc_archive 'CCDC 2395486'
loop_
_audit_author_name
_audit_author_address
'Scott Sulway'
;The University of New South Wales
Australia
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H32 B2 La N12 O6, I, 2(C H2 Cl2)'
_chemical_formula_sum            'C44 H36 B2 Cl4 I La N12 O6'
_chemical_formula_weight         1258.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.1211(8)
_cell_length_b                   11.3355(7)
_cell_length_c                   11.9129(8)
_cell_angle_alpha                72.060(3)
_cell_angle_beta                 69.769(3)
_cell_angle_gamma                63.382(2)
_cell_volume                     1238.62(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9641
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      33.193
_cell_measurement_theta_min      2.310
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.473
_exptl_absorpt_coefficient_mu    1.761
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1411 before and 0.0873 after correction.
The Ratio of minimum to maximum transmission is 0.7819.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52660
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         2.044
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Brucker DQUEST8 CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6690
_reflns_number_total             7540
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.076
_refine_diff_density_min         -1.775
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         7540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.190
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+3.9469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0885
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1A)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C6(H6), C14(H14), C21(H21), C2(H2), C7(H7), C20(H20), C9(H9),
 C1(H1), C19(H19), C16(H16), C15(H15), C13(H13), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.500000 0.500000 0.500000 0.01358(5) Uani 1 2 d S . P . .
I1 I 1.000000 0.000000 1.000000 0.04166(10) Uani 1 2 d S . P . .
Cl1 Cl 0.26331(10) 0.07547(8) 1.16435(8) 0.03539(18) Uani 1 1 d . . . . .
Cl2 Cl 0.12670(12) 0.34009(9) 1.03182(9) 0.0488(3) Uani 1 1 d . . . . .
O1 O 0.2960(2) 0.75783(18) 0.54946(17) 0.0176(4) Uani 1 1 d . . . . .
O3 O 0.4144(2) 0.3422(2) 0.42305(18) 0.0196(4) Uani 1 1 d . . . . .
O2 O 0.7877(2) 0.4661(2) 0.41883(18) 0.0207(4) Uani 1 1 d . . . . .
N2 N 0.3733(2) 0.5470(2) 0.7275(2) 0.0164(4) Uani 1 1 d . . . . .
N3 N 0.6423(2) 0.3054(2) 0.7659(2) 0.0190(4) Uani 1 1 d . . . . .
N6 N 0.4480(2) 0.2890(2) 0.6495(2) 0.0163(4) Uani 1 1 d . . . . .
N4 N 0.6729(2) 0.3660(2) 0.6470(2) 0.0164(4) Uani 1 1 d . . . . .
N5 N 0.4479(2) 0.2465(2) 0.7695(2) 0.0191(4) Uani 1 1 d . . . . .
N1 N 0.3964(2) 0.4597(2) 0.8333(2) 0.0195(4) Uani 1 1 d . . . . .
C3 C 0.2880(3) 0.6669(3) 0.7601(2) 0.0166(5) Uani 1 1 d . . . . .
C4 C 0.2430(3) 0.7822(3) 0.6675(2) 0.0165(5) Uani 1 1 d . . . . .
C8 C 0.7578(3) 0.2461(3) 0.8091(3) 0.0241(6) Uani 1 1 d . . . . .
H8 H 0.762730 0.197736 0.889289 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1568(3) 0.9128(3) 0.6671(3) 0.0213(5) Uani 1 1 d . . . . .
H5 H 0.107902 0.955551 0.735857 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1538(3) 0.9736(3) 0.5433(3) 0.0218(5) Uani 1 1 d . . . . .
H6 H 0.101667 1.064548 0.514317 0.026 Uiso 1 1 calc R U . . .
C17 C 0.4067(3) 0.2089(3) 0.6218(3) 0.0191(5) Uani 1 1 d . . . . .
C18 C 0.3973(3) 0.2284(3) 0.4991(3) 0.0200(5) Uani 1 1 d . . . . .
C10 C 0.8082(3) 0.3428(3) 0.6183(3) 0.0184(5) Uani 1 1 d . . . . .
C11 C 0.8739(3) 0.3919(3) 0.4970(3) 0.0195(5) Uani 1 1 d . . . . .
C14 C 0.8693(3) 0.5054(3) 0.3092(3) 0.0250(6) Uani 1 1 d . . . . .
H14 H 0.836969 0.558156 0.238475 0.030 Uiso 1 1 calc R U . . .
C21 C 0.4026(3) 0.3428(3) 0.3107(3) 0.0233(5) Uani 1 1 d . . . . .
H21 H 0.408964 0.410333 0.240550 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2552(3) 0.6584(3) 0.8861(3) 0.0236(6) Uani 1 1 d . . . . .
H2 H 0.197139 0.728097 0.931742 0.028 Uiso 1 1 calc R U . . .
C7 C 0.2390(3) 0.8778(3) 0.4751(3) 0.0197(5) Uani 1 1 d . . . . .
H7 H 0.256827 0.890975 0.389094 0.024 Uiso 1 1 calc R U . . .
C20 C 0.3808(3) 0.2335(3) 0.3160(3) 0.0277(6) Uani 1 1 d . . . . .
H20 H 0.370120 0.209659 0.251293 0.033 Uiso 1 1 calc R U . . .
C9 C 0.8665(3) 0.2674(3) 0.7181(3) 0.0250(6) Uani 1 1 d . . . . .
H9 H 0.959829 0.237805 0.721837 0.030 Uiso 1 1 calc R U . . .
C1 C 0.3269(3) 0.5247(3) 0.9285(3) 0.0251(6) Uani 1 1 d . . . . .
H1 H 0.327217 0.485020 1.011315 0.030 Uiso 1 1 calc R U . . .
C19 C 0.3769(3) 0.1599(3) 0.4382(3) 0.0263(6) Uani 1 1 d . . . . .
H19 H 0.362499 0.078162 0.469931 0.032 Uiso 1 1 calc R U . . .
C16 C 0.3793(3) 0.1141(3) 0.7246(3) 0.0263(6) Uani 1 1 d . . . . .
H16 H 0.348718 0.046105 0.730061 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4067(3) 0.1416(3) 0.8153(3) 0.0248(6) Uani 1 1 d . . . . .
H15 H 0.398214 0.094789 0.897039 0.030 Uiso 1 1 calc R U . . .
C13 C 1.0014(3) 0.4578(3) 0.3174(3) 0.0287(6) Uani 1 1 d . . . . .
H13 H 1.077672 0.470427 0.254654 0.034 Uiso 1 1 calc R U . . .
C12 C 1.0051(3) 0.3845(3) 0.4387(3) 0.0271(6) Uani 1 1 d . . . . .
H12 H 1.084048 0.339393 0.471871 0.033 Uiso 1 1 calc R U . . .
C22 C 0.1038(4) 0.1981(3) 1.1338(3) 0.0330(7) Uani 1 1 d . . . . .
H22A H 0.063923 0.159257 1.098799 0.040 Uiso 1 1 calc R U . . .
H22B H 0.037622 0.224914 1.210804 0.040 Uiso 1 1 calc R U . . .
B1 B 0.4946(3) 0.3114(3) 0.8343(3) 0.0206(6) Uani 1 1 d . . . . .
H1A H 0.493425 0.262630 0.920068 0.025 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
La1 O1 2.8688(18) . ?
La1 O1 2.8688(18) 2_666 ?
La1 O3 2.8430(19) 2_666 ?
La1 O3 2.8430(19) . ?
La1 O2 2.8820(19) . ?
La1 O2 2.8819(19) 2_666 ?
La1 N2 2.682(2) . ?
La1 N2 2.682(2) 2_666 ?
La1 N6 2.670(2) 2_666 ?
La1 N6 2.670(2) . ?
La1 N4 2.672(2) 2_666 ?
La1 N4 2.672(2) . ?
Cl1 C22 1.771(4) . ?
Cl2 C22 1.755(3) . ?
O1 C4 1.386(3) . ?
O1 C7 1.383(3) . ?
O3 C18 1.379(3) . ?
O3 C21 1.387(3) . ?
O2 C11 1.381(3) . ?
O2 C14 1.383(3) . ?
N2 N1 1.365(3) . ?
N2 C3 1.347(3) . ?
N3 N4 1.368(3) . ?
N3 C8 1.355(4) . ?
N3 B1 1.541(4) . ?
N6 N5 1.361(3) . ?
N6 C17 1.344(3) . ?
N4 C10 1.340(3) . ?
N5 C15 1.355(4) . ?
N5 B1 1.541(4) . ?
N1 C1 1.351(4) . ?
N1 B1 1.539(4) . ?
C3 C4 1.443(4) . ?
C3 C2 1.399(4) . ?
C4 C5 1.356(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.427(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.351(4) . ?
C17 C18 1.443(4) . ?
C17 C16 1.404(4) . ?
C18 C19 1.342(4) . ?
C10 C11 1.439(4) . ?
C10 C9 1.405(4) . ?
C11 C12 1.358(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.348(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.345(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.382(4) . ?
C7 H7 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.434(5) . ?
C9 H9 0.9500 . ?
C1 H1 0.9500 . ?
C19 H19 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.370(5) . ?
C15 H15 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.432(5) . ?
C12 H12 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
B1 H1A 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 La1 O1 180.0 2_666 . ?
O1 La1 O2 61.85(6) . 2_666 ?
O1 La1 O2 118.15(6) . . ?
O1 La1 O2 61.85(6) 2_666 . ?
O1 La1 O2 118.15(6) 2_666 2_666 ?
O3 La1 O1 63.32(6) . 2_666 ?
O3 La1 O1 116.68(6) . . ?
O3 La1 O1 116.68(6) 2_666 2_666 ?
O3 La1 O1 63.32(6) 2_666 . ?
O3 La1 O3 180.0 . 2_666 ?
O3 La1 O2 118.62(6) 2_666 2_666 ?
O3 La1 O2 61.38(6) . 2_666 ?
O3 La1 O2 61.38(6) 2_666 . ?
O3 La1 O2 118.62(6) . . ?
O2 La1 O2 180.0 2_666 . ?
N2 La1 O1 122.09(6) 2_666 . ?
N2 La1 O1 57.91(6) . . ?
N2 La1 O1 122.09(6) . 2_666 ?
N2 La1 O1 57.91(6) 2_666 2_666 ?
N2 La1 O3 115.50(6) . . ?
N2 La1 O3 115.50(6) 2_666 2_666 ?
N2 La1 O3 64.50(6) . 2_666 ?
N2 La1 O3 64.50(6) 2_666 . ?
N2 La1 O2 115.59(6) . . ?
N2 La1 O2 64.41(6) . 2_666 ?
N2 La1 O2 115.59(6) 2_666 2_666 ?
N2 La1 O2 64.41(6) 2_666 . ?
N2 La1 N2 180.0 . 2_666 ?
N6 La1 O1 115.52(6) 2_666 2_666 ?
N6 La1 O1 64.48(6) . 2_666 ?
N6 La1 O1 115.52(6) . . ?
N6 La1 O1 64.48(6) 2_666 . ?
N6 La1 O3 121.52(6) . 2_666 ?
N6 La1 O3 121.52(6) 2_666 . ?
N6 La1 O3 58.48(6) 2_666 2_666 ?
N6 La1 O3 58.48(6) . . ?
N6 La1 O2 64.47(6) 2_666 . ?
N6 La1 O2 115.53(6) 2_666 2_666 ?
N6 La1 O2 64.47(6) . 2_666 ?
N6 La1 O2 115.53(6) . . ?
N6 La1 N2 68.47(7) 2_666 2_666 ?
N6 La1 N2 111.53(7) 2_666 . ?
N6 La1 N2 68.47(7) . . ?
N6 La1 N2 111.53(7) . 2_666 ?
N6 La1 N6 180.0 2_666 . ?
N6 La1 N4 67.91(7) 2_666 2_666 ?
N6 La1 N4 112.09(7) 2_666 . ?
N6 La1 N4 67.91(7) . . ?
N6 La1 N4 112.09(7) . 2_666 ?
N4 La1 O1 63.77(6) . 2_666 ?
N4 La1 O1 116.23(6) . . ?
N4 La1 O1 116.23(6) 2_666 2_666 ?
N4 La1 O1 63.77(6) 2_666 . ?
N4 La1 O3 63.99(6) . 2_666 ?
N4 La1 O3 116.01(6) . . ?
N4 La1 O3 116.01(6) 2_666 2_666 ?
N4 La1 O3 63.99(6) 2_666 . ?
N4 La1 O2 121.93(6) . 2_666 ?
N4 La1 O2 58.07(6) . . ?
N4 La1 O2 121.93(6) 2_666 . ?
N4 La1 O2 58.07(6) 2_666 2_666 ?
N4 La1 N2 111.38(7) . 2_666 ?
N4 La1 N2 68.62(7) . . ?
N4 La1 N2 68.62(7) 2_666 2_666 ?
N4 La1 N2 111.38(7) 2_666 . ?
N4 La1 N4 180.0 2_666 . ?
C4 O1 La1 120.42(15) . . ?
C7 O1 La1 132.80(16) . . ?
C7 O1 C4 106.6(2) . . ?
C18 O3 La1 120.44(16) . . ?
C18 O3 C21 106.4(2) . . ?
C21 O3 La1 132.41(17) . . ?
C11 O2 La1 119.68(16) . . ?
C11 O2 C14 106.6(2) . . ?
C14 O2 La1 133.64(18) . . ?
N1 N2 La1 127.36(16) . . ?
C3 N2 La1 126.50(17) . . ?
C3 N2 N1 105.5(2) . . ?
N4 N3 B1 122.0(2) . . ?
C8 N3 N4 109.8(2) . . ?
C8 N3 B1 128.2(2) . . ?
N5 N6 La1 127.69(17) . . ?
C17 N6 La1 125.90(18) . . ?
C17 N6 N5 106.3(2) . . ?
N3 N4 La1 127.26(16) . . ?
C10 N4 La1 126.83(18) . . ?
C10 N4 N3 105.9(2) . . ?
N6 N5 B1 121.7(2) . . ?
C15 N5 N6 109.7(2) . . ?
C15 N5 B1 128.6(2) . . ?
N2 N1 B1 121.6(2) . . ?
C1 N1 N2 110.1(2) . . ?
C1 N1 B1 128.2(2) . . ?
N2 C3 C4 119.3(2) . . ?
N2 C3 C2 111.5(2) . . ?
C2 C3 C4 129.2(2) . . ?
O1 C4 C3 115.1(2) . . ?
C5 C4 O1 109.7(2) . . ?
C5 C4 C3 135.2(3) . . ?
N3 C8 H8 125.5 . . ?
N3 C8 C9 108.9(3) . . ?
C9 C8 H8 125.5 . . ?
C4 C5 H5 126.6 . . ?
C4 C5 C6 106.7(2) . . ?
C6 C5 H5 126.6 . . ?
C5 C6 H6 126.3 . . ?
C7 C6 C5 107.3(2) . . ?
C7 C6 H6 126.3 . . ?
N6 C17 C18 119.6(2) . . ?
N6 C17 C16 110.6(3) . . ?
C16 C17 C18 129.8(3) . . ?
O3 C18 C17 115.0(2) . . ?
C19 C18 O3 110.0(3) . . ?
C19 C18 C17 135.0(3) . . ?
N4 C10 C11 119.7(2) . . ?
N4 C10 C9 111.1(3) . . ?
C9 C10 C11 129.2(3) . . ?
O2 C11 C10 115.6(2) . . ?
C12 C11 O2 109.7(3) . . ?
C12 C11 C10 134.7(3) . . ?
O2 C14 H14 125.0 . . ?
C13 C14 O2 110.0(3) . . ?
C13 C14 H14 125.0 . . ?
O3 C21 H21 125.1 . . ?
C20 C21 O3 109.8(3) . . ?
C20 C21 H21 125.1 . . ?
C3 C2 H2 128.1 . . ?
C1 C2 C3 103.8(2) . . ?
C1 C2 H2 128.1 . . ?
O1 C7 H7 125.2 . . ?
C6 C7 O1 109.6(2) . . ?
C6 C7 H7 125.2 . . ?
C21 C20 H20 126.6 . . ?
C21 C20 C19 106.8(3) . . ?
C19 C20 H20 126.6 . . ?
C8 C9 C10 104.3(3) . . ?
C8 C9 H9 127.9 . . ?
C10 C9 H9 127.9 . . ?
N1 C1 C2 109.0(3) . . ?
N1 C1 H1 125.5 . . ?
C2 C1 H1 125.5 . . ?
C18 C19 C20 107.0(3) . . ?
C18 C19 H19 126.5 . . ?
C20 C19 H19 126.5 . . ?
C17 C16 H16 127.8 . . ?
C15 C16 C17 104.4(3) . . ?
C15 C16 H16 127.8 . . ?
N5 C15 C16 109.0(3) . . ?
N5 C15 H15 125.5 . . ?
C16 C15 H15 125.5 . . ?
C14 C13 H13 126.5 . . ?
C14 C13 C12 107.0(3) . . ?
C12 C13 H13 126.5 . . ?
C11 C12 C13 106.8(3) . . ?
C11 C12 H12 126.6 . . ?
C13 C12 H12 126.6 . . ?
Cl1 C22 H22A 109.4 . . ?
Cl1 C22 H22B 109.4 . . ?
Cl2 C22 Cl1 111.11(18) . . ?
Cl2 C22 H22A 109.4 . . ?
Cl2 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N3 B1 N5 109.5(2) . . ?
N3 B1 H1A 109.8 . . ?
N5 B1 H1A 109.8 . . ?
N1 B1 N3 108.4(2) . . ?
N1 B1 N5 109.6(2) . . ?
N1 B1 H1A 109.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O1 C4 C3 -5.6(3) . . . . ?
La1 O1 C4 C5 175.47(17) . . . . ?
La1 O1 C7 C6 -175.17(17) . . . . ?
La1 O3 C18 C17 8.3(3) . . . . ?
La1 O3 C18 C19 -170.97(18) . . . . ?
La1 O3 C21 C20 169.27(19) . . . . ?
La1 O2 C11 C10 -3.4(3) . . . . ?
La1 O2 C11 C12 177.50(18) . . . . ?
La1 O2 C14 C13 -176.95(19) . . . . ?
La1 N2 N1 C1 171.55(19) . . . . ?
La1 N2 N1 B1 -6.0(4) . . . . ?
La1 N2 C3 C4 8.5(3) . . . . ?
La1 N2 C3 C2 -171.83(19) . . . . ?
La1 N6 N5 C15 175.60(18) . . . . ?
La1 N6 N5 B1 -6.4(3) . . . . ?
La1 N6 C17 C18 4.7(3) . . . . ?
La1 N6 C17 C16 -175.68(18) . . . . ?
La1 N4 C10 C11 -0.4(3) . . . . ?
La1 N4 C10 C9 -179.21(18) . . . . ?
O1 C4 C5 C6 0.7(3) . . . . ?
O3 C18 C19 C20 0.0(3) . . . . ?
O3 C21 C20 C19 0.7(3) . . . . ?
O2 C11 C12 C13 0.0(3) . . . . ?
O2 C14 C13 C12 -0.2(4) . . . . ?
N2 N1 C1 C2 0.2(4) . . . . ?
N2 N1 B1 N3 63.6(3) . . . . ?
N2 N1 B1 N5 -55.8(3) . . . . ?
N2 C3 C4 O1 -1.2(4) . . . . ?
N2 C3 C4 C5 177.4(3) . . . . ?
N2 C3 C2 C1 0.3(3) . . . . ?
N3 N4 C10 C11 178.8(2) . . . . ?
N3 N4 C10 C9 -0.1(3) . . . . ?
N3 C8 C9 C10 0.0(3) . . . . ?
N6 N5 C15 C16 0.1(3) . . . . ?
N6 N5 B1 N3 -55.6(3) . . . . ?
N6 N5 B1 N1 63.2(3) . . . . ?
N6 C17 C18 O3 -8.5(4) . . . . ?
N6 C17 C18 C19 170.6(3) . . . . ?
N6 C17 C16 C15 -0.1(3) . . . . ?
N4 N3 C8 C9 0.0(3) . . . . ?
N4 N3 B1 N5 60.4(3) . . . . ?
N4 N3 B1 N1 -59.1(3) . . . . ?
N4 C10 C11 O2 2.6(4) . . . . ?
N4 C10 C11 C12 -178.6(3) . . . . ?
N4 C10 C9 C8 0.1(3) . . . . ?
N5 N6 C17 C18 -179.5(2) . . . . ?
N5 N6 C17 C16 0.2(3) . . . . ?
N1 N2 C3 C4 -179.9(2) . . . . ?
N1 N2 C3 C2 -0.2(3) . . . . ?
C3 N2 N1 C1 0.0(3) . . . . ?
C3 N2 N1 B1 -177.5(2) . . . . ?
C3 C4 C5 C6 -178.0(3) . . . . ?
C3 C2 C1 N1 -0.3(4) . . . . ?
C4 O1 C7 C6 0.1(3) . . . . ?
C4 C3 C2 C1 179.9(3) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C8 N3 N4 La1 179.17(18) . . . . ?
C8 N3 N4 C10 0.0(3) . . . . ?
C8 N3 B1 N5 -121.0(3) . . . . ?
C8 N3 B1 N1 119.4(3) . . . . ?
C5 C6 C7 O1 0.3(3) . . . . ?
C17 N6 N5 C15 -0.2(3) . . . . ?
C17 N6 N5 B1 177.9(2) . . . . ?
C17 C18 C19 C20 -179.1(3) . . . . ?
C17 C16 C15 N5 0.0(3) . . . . ?
C18 O3 C21 C20 -0.7(3) . . . . ?
C18 C17 C16 C15 179.5(3) . . . . ?
C10 C11 C12 C13 -178.9(3) . . . . ?
C11 O2 C14 C13 0.3(3) . . . . ?
C11 C10 C9 C8 -178.6(3) . . . . ?
C14 O2 C11 C10 178.9(2) . . . . ?
C14 O2 C11 C12 -0.2(3) . . . . ?
C14 C13 C12 C11 0.1(4) . . . . ?
C21 O3 C18 C17 179.8(2) . . . . ?
C21 O3 C18 C19 0.5(3) . . . . ?
C21 C20 C19 C18 -0.4(3) . . . . ?
C2 C3 C4 O1 179.2(3) . . . . ?
C2 C3 C4 C5 -2.2(5) . . . . ?
C7 O1 C4 C3 178.5(2) . . . . ?
C7 O1 C4 C5 -0.5(3) . . . . ?
C9 C10 C11 O2 -178.8(3) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C1 N1 B1 N3 -113.4(3) . . . . ?
C1 N1 B1 N5 127.1(3) . . . . ?
C16 C17 C18 O3 172.0(3) . . . . ?
C16 C17 C18 C19 -9.0(5) . . . . ?
C15 N5 B1 N3 122.0(3) . . . . ?
C15 N5 B1 N1 -119.2(3) . . . . ?
B1 N3 N4 La1 -2.0(3) . . . . ?
B1 N3 N4 C10 178.8(2) . . . . ?
B1 N3 C8 C9 -178.7(3) . . . . ?
B1 N5 C15 C16 -177.8(3) . . . . ?
B1 N1 C1 C2 177.5(3) . . . . ?

_olex2_date_sample_completion    2023-10-17
_olex2_date_sample_data_collection 2023-10-17
_olex2_date_sample_submission    2023-10-17
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jtm005_231020_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2395487'
loop_
_audit_author_name
_audit_author_address
'Scott Sulway'
;The University of New South Wales
Australia
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H32 B2 N12 O6 Pr, I, 2(C H2 Cl2)'
_chemical_formula_sum            'C44 H36 B2 Cl4 I N12 O6 Pr'
_chemical_formula_weight         1260.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.0573(5)
_cell_length_b                   11.3637(5)
_cell_length_c                   11.8627(6)
_cell_angle_alpha                72.195(2)
_cell_angle_beta                 69.940(2)
_cell_angle_gamma                63.419(2)
_cell_volume                     1231.40(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9211
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      36.298
_cell_measurement_theta_min      2.312
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.703
_exptl_absorpt_coefficient_mu    1.893
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1021 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.8805.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            63000
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.312
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Brucker DQUEST8 CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6950
_reflns_number_total             7506
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         7506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+1.6054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0555
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1A)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C1(H1), C13(H13), C2(H2), C12(H12), C19(H19), C15(H15), C14(H14),
 C21(H21), C16(H16), C7(H7), C9(H9), C8(H8), C6(H6), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.500000 0.500000 0.500000 0.01128(3) Uani 1 2 d S . P . .
I1 I 0.000000 1.000000 0.000000 0.03868(6) Uani 1 2 d S . P . .
Cl1 Cl 1.26698(6) 0.07441(5) 0.16169(5) 0.03193(11) Uani 1 1 d . . . . .
Cl2 Cl 1.12510(7) 0.33920(5) 0.03177(5) 0.04232(15) Uani 1 1 d . . . . .
O3 O 0.70323(13) 0.24175(12) 0.45309(11) 0.0154(2) Uani 1 1 d . . . . .
O2 O 0.58714(13) 0.65353(12) 0.58144(11) 0.0173(2) Uani 1 1 d . . . . .
O1 O 0.21241(13) 0.53345(13) 0.58246(11) 0.0180(2) Uani 1 1 d . . . . .
N1 N 0.35885(15) 0.69389(14) 0.23528(13) 0.0161(3) Uani 1 1 d . . . . .
N6 N 0.62690(14) 0.45237(14) 0.27470(12) 0.0134(2) Uani 1 1 d . . . . .
N2 N 0.32870(14) 0.63332(14) 0.35433(13) 0.0138(2) Uani 1 1 d . . . . .
N4 N 0.55323(15) 0.70795(14) 0.35411(13) 0.0143(2) Uani 1 1 d . . . . .
N5 N 0.60517(15) 0.53940(15) 0.16834(13) 0.0163(3) Uani 1 1 d . . . . .
N3 N 0.55400(15) 0.75118(14) 0.23333(13) 0.0163(3) Uani 1 1 d . . . . .
C20 C 0.84392(18) 0.02563(17) 0.46005(17) 0.0188(3) Uani 1 1 d . . . . .
H20 H 0.895181 -0.065285 0.489633 0.023 Uiso 1 1 calc R U . . .
C1 C 0.2434(2) 0.75311(18) 0.19152(17) 0.0210(3) Uani 1 1 d . . . . .
H1 H 0.238673 0.801315 0.111076 0.025 Uiso 1 1 calc R U . . .
C17 C 0.71255(17) 0.33242(16) 0.24222(15) 0.0143(3) Uani 1 1 d . . . . .
C3 C 0.19171(17) 0.65714(16) 0.38297(16) 0.0157(3) Uani 1 1 d . . . . .
C4 C 0.12564(17) 0.60760(17) 0.50443(16) 0.0164(3) Uani 1 1 d . . . . .
C13 C 0.6170(2) 0.7623(2) 0.6916(2) 0.0247(4) Uani 1 1 d . . . . .
H13 H 0.626830 0.785364 0.757569 0.030 Uiso 1 1 calc R U . . .
C2 C 0.13354(19) 0.73217(19) 0.28276(18) 0.0220(3) Uani 1 1 d . . . . .
H2 H 0.039791 0.761822 0.278651 0.026 Uiso 1 1 calc R U . . .
C18 C 0.75624(17) 0.21724(16) 0.33505(15) 0.0146(3) Uani 1 1 d . . . . .
C12 C 0.62042(19) 0.83763(19) 0.56984(19) 0.0230(4) Uani 1 1 d . . . . .
H12 H 0.632948 0.920095 0.539564 0.028 Uiso 1 1 calc R U . . .
C19 C 0.84213(19) 0.08652(17) 0.33520(17) 0.0189(3) Uani 1 1 d . . . . .
H19 H 0.891299 0.043887 0.266166 0.023 Uiso 1 1 calc R U . . .
C15 C 0.6754(2) 0.47448(19) 0.07278(16) 0.0213(3) Uani 1 1 d . . . . .
H15 H 0.675991 0.514122 -0.010367 0.026 Uiso 1 1 calc R U . . .
C11 C 0.60230(17) 0.76832(17) 0.50645(17) 0.0168(3) Uani 1 1 d . . . . .
C14 C 0.59734(19) 0.65261(19) 0.69460(17) 0.0204(3) Uani 1 1 d . . . . .
H14 H 0.591332 0.584603 0.764281 0.024 Uiso 1 1 calc R U . . .
C10 C 0.59389(17) 0.78793(16) 0.38292(16) 0.0162(3) Uani 1 1 d . . . . .
C21 C 0.75920(18) 0.12168(17) 0.52750(16) 0.0177(3) Uani 1 1 d . . . . .
H21 H 0.740626 0.108686 0.613796 0.021 Uiso 1 1 calc R U . . .
C16 C 0.74612(19) 0.34143(18) 0.11556(16) 0.0200(3) Uani 1 1 d . . . . .
H16 H 0.804231 0.271843 0.069718 0.024 Uiso 1 1 calc R U . . .
C7 C 0.13047(19) 0.4941(2) 0.69200(17) 0.0219(3) Uani 1 1 d . . . . .
H7 H 0.162907 0.441362 0.762950 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6220(2) 0.88307(18) 0.28045(18) 0.0226(4) Uani 1 1 d . . . . .
H9 H 0.652561 0.950678 0.275958 0.027 Uiso 1 1 calc R U . . .
C8 C 0.59508(19) 0.85584(18) 0.18836(17) 0.0216(3) Uani 1 1 d . . . . .
H8 H 0.603882 0.902798 0.106470 0.026 Uiso 1 1 calc R U . . .
C6 C -0.0022(2) 0.5416(2) 0.68337(19) 0.0250(4) Uani 1 1 d . . . . .
H6 H -0.078717 0.528627 0.745991 0.030 Uiso 1 1 calc R U . . .
C5 C -0.00609(19) 0.6151(2) 0.56209(19) 0.0239(4) Uani 1 1 d . . . . .
H5 H -0.085395 0.660406 0.528541 0.029 Uiso 1 1 calc R U . . .
B1 B 0.5075(2) 0.68731(19) 0.16730(17) 0.0173(3) Uani 1 1 d . . . . .
H1A H 0.509052 0.736165 0.081265 0.021 Uiso 1 1 calc R U . . .
C22 C 1.1046(2) 0.1971(2) 0.1351(2) 0.0296(4) Uani 1 1 d . . . . .
H22A H 1.062110 0.158668 0.101978 0.036 Uiso 1 1 calc R U . . .
H22B H 1.040709 0.223506 0.213268 0.036 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
Pr1 O3 2.8655(12) . ?
Pr1 O3 2.8654(12) 2_666 ?
Pr1 O2 2.8424(12) . ?
Pr1 O2 2.8425(12) 2_666 ?
Pr1 O1 2.8680(12) . ?
Pr1 O1 2.8680(12) 2_666 ?
Pr1 N6 2.6527(14) 2_666 ?
Pr1 N6 2.6528(14) . ?
Pr1 N2 2.6354(14) . ?
Pr1 N2 2.6354(14) 2_666 ?
Pr1 N4 2.6402(14) . ?
Pr1 N4 2.6401(14) 2_666 ?
Cl1 C22 1.774(2) . ?
Cl2 C22 1.757(2) . ?
O3 C18 1.3825(19) . ?
O3 C21 1.381(2) . ?
O2 C11 1.380(2) . ?
O2 C14 1.382(2) . ?
O1 C4 1.377(2) . ?
O1 C7 1.382(2) . ?
N1 N2 1.3664(19) . ?
N1 C1 1.350(2) . ?
N1 B1 1.541(2) . ?
N6 N5 1.3638(19) . ?
N6 C17 1.349(2) . ?
N2 C3 1.349(2) . ?
N4 N3 1.364(2) . ?
N4 C10 1.344(2) . ?
N5 C15 1.352(2) . ?
N5 B1 1.537(2) . ?
N3 C8 1.354(2) . ?
N3 B1 1.537(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.433(3) . ?
C20 C21 1.347(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(3) . ?
C17 C18 1.441(2) . ?
C17 C16 1.401(2) . ?
C3 C4 1.441(2) . ?
C3 C2 1.403(2) . ?
C4 C5 1.356(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.434(3) . ?
C13 C14 1.346(3) . ?
C2 H2 0.9500 . ?
C18 C19 1.358(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.354(2) . ?
C19 H19 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.378(2) . ?
C11 C10 1.443(3) . ?
C14 H14 0.9500 . ?
C10 C9 1.407(2) . ?
C21 H21 0.9500 . ?
C16 H16 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.347(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.375(3) . ?
C8 H8 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.430(3) . ?
C5 H5 0.9500 . ?
B1 H1A 1.0000 . ?
C22 H22A 0.9900 . ?
C22 H22B 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
O3 Pr1 O3 180.0 2_666 . ?
O3 Pr1 O1 117.77(4) . . ?
O3 Pr1 O1 62.23(4) . 2_666 ?
O3 Pr1 O1 117.77(4) 2_666 2_666 ?
O3 Pr1 O1 62.23(4) 2_666 . ?
O2 Pr1 O3 63.72(4) . 2_666 ?
O2 Pr1 O3 116.28(4) . . ?
O2 Pr1 O3 116.28(4) 2_666 2_666 ?
O2 Pr1 O3 63.72(4) 2_666 . ?
O2 Pr1 O2 180.0 . 2_666 ?
O2 Pr1 O1 61.65(4) 2_666 . ?
O2 Pr1 O1 118.35(4) . . ?
O2 Pr1 O1 118.35(4) 2_666 2_666 ?
O2 Pr1 O1 61.65(4) . 2_666 ?
O1 Pr1 O1 180.0 . 2_666 ?
N6 Pr1 O3 58.21(4) . . ?
N6 Pr1 O3 121.79(4) 2_666 . ?
N6 Pr1 O3 58.21(4) 2_666 2_666 ?
N6 Pr1 O3 121.79(4) . 2_666 ?
N6 Pr1 O2 63.91(4) 2_666 . ?
N6 Pr1 O2 63.91(4) . 2_666 ?
N6 Pr1 O2 116.09(4) 2_666 2_666 ?
N6 Pr1 O2 116.09(4) . . ?
N6 Pr1 O1 116.21(4) 2_666 2_666 ?
N6 Pr1 O1 63.79(4) 2_666 . ?
N6 Pr1 O1 116.21(4) . . ?
N6 Pr1 O1 63.79(4) . 2_666 ?
N6 Pr1 N6 180.0 2_666 . ?
N2 Pr1 O3 63.18(4) . 2_666 ?
N2 Pr1 O3 116.82(4) 2_666 2_666 ?
N2 Pr1 O3 63.18(4) 2_666 . ?
N2 Pr1 O3 116.82(4) . . ?
N2 Pr1 O2 116.57(4) 2_666 2_666 ?
N2 Pr1 O2 116.56(4) . . ?
N2 Pr1 O2 63.44(4) . 2_666 ?
N2 Pr1 O2 63.43(4) 2_666 . ?
N2 Pr1 O1 121.35(4) . 2_666 ?
N2 Pr1 O1 58.65(4) . . ?
N2 Pr1 O1 121.35(4) 2_666 . ?
N2 Pr1 O1 58.65(4) 2_666 2_666 ?
N2 Pr1 N6 69.02(4) . . ?
N2 Pr1 N6 110.98(4) . 2_666 ?
N2 Pr1 N6 69.02(4) 2_666 2_666 ?
N2 Pr1 N6 110.98(4) 2_666 . ?
N2 Pr1 N2 180.0 . 2_666 ?
N2 Pr1 N4 111.74(4) . 2_666 ?
N2 Pr1 N4 68.26(4) . . ?
N2 Pr1 N4 111.74(4) 2_666 . ?
N2 Pr1 N4 68.26(4) 2_666 2_666 ?
N4 Pr1 O3 63.79(4) . 2_666 ?
N4 Pr1 O3 116.21(4) . . ?
N4 Pr1 O3 116.21(4) 2_666 2_666 ?
N4 Pr1 O3 63.79(4) 2_666 . ?
N4 Pr1 O2 121.26(4) . 2_666 ?
N4 Pr1 O2 58.74(4) . . ?
N4 Pr1 O2 58.74(4) 2_666 2_666 ?
N4 Pr1 O2 121.26(4) 2_666 . ?
N4 Pr1 O1 116.16(4) . . ?
N4 Pr1 O1 63.84(4) . 2_666 ?
N4 Pr1 O1 116.16(4) 2_666 2_666 ?
N4 Pr1 O1 63.84(4) 2_666 . ?
N4 Pr1 N6 69.12(4) . . ?
N4 Pr1 N6 110.88(4) . 2_666 ?
N4 Pr1 N6 110.88(4) 2_666 . ?
N4 Pr1 N6 69.12(4) 2_666 2_666 ?
N4 Pr1 N4 180.0 2_666 . ?
C18 O3 Pr1 119.94(9) . . ?
C21 O3 Pr1 133.46(10) . . ?
C21 O3 C18 106.40(13) . . ?
C11 O2 Pr1 119.70(10) . . ?
C11 O2 C14 106.54(13) . . ?
C14 O2 Pr1 132.73(11) . . ?
C4 O1 Pr1 119.35(10) . . ?
C4 O1 C7 106.45(14) . . ?
C7 O1 Pr1 134.16(11) . . ?
N2 N1 B1 121.64(13) . . ?
C1 N1 N2 110.20(15) . . ?
C1 N1 B1 128.14(15) . . ?
N5 N6 Pr1 127.30(10) . . ?
C17 N6 Pr1 126.65(10) . . ?
C17 N6 N5 105.53(13) . . ?
N1 N2 Pr1 127.58(10) . . ?
C3 N2 Pr1 126.76(11) . . ?
C3 N2 N1 105.65(13) . . ?
N3 N4 Pr1 127.56(10) . . ?
C10 N4 Pr1 126.37(11) . . ?
C10 N4 N3 105.96(13) . . ?
N6 N5 B1 121.48(13) . . ?
C15 N5 N6 110.18(14) . . ?
C15 N5 B1 128.28(15) . . ?
N4 N3 B1 121.54(13) . . ?
C8 N3 N4 109.98(15) . . ?
C8 N3 B1 128.44(15) . . ?
C19 C20 H20 126.5 . . ?
C21 C20 H20 126.5 . . ?
C21 C20 C19 107.04(15) . . ?
N1 C1 H1 125.6 . . ?
N1 C1 C2 108.84(16) . . ?
C2 C1 H1 125.6 . . ?
N6 C17 C18 119.50(14) . . ?
N6 C17 C16 111.25(15) . . ?
C16 C17 C18 129.25(15) . . ?
N2 C3 C4 119.73(15) . . ?
N2 C3 C2 111.01(16) . . ?
C2 C3 C4 129.26(16) . . ?
O1 C4 C3 115.45(14) . . ?
C5 C4 O1 110.05(16) . . ?
C5 C4 C3 134.50(17) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 H13 126.5 . . ?
C14 C13 C12 106.97(17) . . ?
C1 C2 C3 104.29(16) . . ?
C1 C2 H2 127.9 . . ?
C3 C2 H2 127.9 . . ?
O3 C18 C17 114.99(14) . . ?
C19 C18 O3 109.93(15) . . ?
C19 C18 C17 135.06(16) . . ?
C13 C12 H12 126.7 . . ?
C11 C12 C13 106.60(16) . . ?
C11 C12 H12 126.7 . . ?
C20 C19 H19 126.8 . . ?
C18 C19 C20 106.46(15) . . ?
C18 C19 H19 126.8 . . ?
N5 C15 H15 125.5 . . ?
N5 C15 C16 108.94(15) . . ?
C16 C15 H15 125.5 . . ?
O2 C11 C10 114.96(14) . . ?
C12 C11 O2 109.90(16) . . ?
C12 C11 C10 135.14(17) . . ?
O2 C14 H14 125.0 . . ?
C13 C14 O2 109.99(17) . . ?
C13 C14 H14 125.0 . . ?
N4 C10 C11 119.47(15) . . ?
N4 C10 C9 110.91(16) . . ?
C9 C10 C11 129.62(16) . . ?
O3 C21 H21 124.9 . . ?
C20 C21 O3 110.18(15) . . ?
C20 C21 H21 124.9 . . ?
C17 C16 H16 128.0 . . ?
C15 C16 C17 104.09(15) . . ?
C15 C16 H16 128.0 . . ?
O1 C7 H7 125.0 . . ?
C6 C7 O1 109.98(17) . . ?
C6 C7 H7 125.0 . . ?
C10 C9 H9 127.9 . . ?
C8 C9 C10 104.23(16) . . ?
C8 C9 H9 127.9 . . ?
N3 C8 C9 108.93(16) . . ?
N3 C8 H8 125.5 . . ?
C9 C8 H8 125.5 . . ?
C7 C6 H6 126.5 . . ?
C7 C6 C5 107.02(17) . . ?
C5 C6 H6 126.5 . . ?
C4 C5 C6 106.50(17) . . ?
C4 C5 H5 126.7 . . ?
C6 C5 H5 126.7 . . ?
N1 B1 H1A 109.9 . . ?
N5 B1 N1 108.23(14) . . ?
N5 B1 H1A 109.9 . . ?
N3 B1 N1 109.18(14) . . ?
N3 B1 N5 109.73(14) . . ?
N3 B1 H1A 109.9 . . ?
Cl1 C22 H22A 109.4 . . ?
Cl1 C22 H22B 109.4 . . ?
Cl2 C22 Cl1 111.18(11) . . ?
Cl2 C22 H22A 109.4 . . ?
Cl2 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pr1 O3 C18 C17 6.10(18) . . . . ?
Pr1 O3 C18 C19 -175.33(11) . . . . ?
Pr1 O3 C21 C20 174.74(11) . . . . ?
Pr1 O2 C11 C12 169.42(11) . . . . ?
Pr1 O2 C11 C10 -9.87(18) . . . . ?
Pr1 O2 C14 C13 -167.50(12) . . . . ?
Pr1 O1 C4 C3 3.07(18) . . . . ?
Pr1 O1 C4 C5 -177.80(11) . . . . ?
Pr1 O1 C7 C6 177.32(12) . . . . ?
Pr1 N6 N5 C15 -171.91(12) . . . . ?
Pr1 N6 N5 B1 5.6(2) . . . . ?
Pr1 N6 C17 C18 -7.9(2) . . . . ?
Pr1 N6 C17 C16 172.08(11) . . . . ?
Pr1 N2 C3 C4 0.2(2) . . . . ?
Pr1 N2 C3 C2 179.62(11) . . . . ?
Pr1 N4 N3 C8 -175.96(11) . . . . ?
Pr1 N4 N3 B1 6.2(2) . . . . ?
Pr1 N4 C10 C11 -4.4(2) . . . . ?
Pr1 N4 C10 C9 175.94(11) . . . . ?
O3 C18 C19 C20 -0.35(19) . . . . ?
O2 C11 C10 N4 9.4(2) . . . . ?
O2 C11 C10 C9 -171.01(17) . . . . ?
O1 C4 C5 C6 0.0(2) . . . . ?
O1 C7 C6 C5 0.1(2) . . . . ?
N1 N2 C3 C4 -179.12(14) . . . . ?
N1 N2 C3 C2 0.32(19) . . . . ?
N1 C1 C2 C3 0.1(2) . . . . ?
N6 N5 C15 C16 -0.2(2) . . . . ?
N6 N5 B1 N1 -63.2(2) . . . . ?
N6 N5 B1 N3 55.9(2) . . . . ?
N6 C17 C18 O3 0.4(2) . . . . ?
N6 C17 C18 C19 -177.67(19) . . . . ?
N6 C17 C16 C15 0.0(2) . . . . ?
N2 N1 C1 C2 0.1(2) . . . . ?
N2 N1 B1 N5 59.17(19) . . . . ?
N2 N1 B1 N3 -60.23(19) . . . . ?
N2 C3 C4 O1 -2.2(2) . . . . ?
N2 C3 C4 C5 178.91(19) . . . . ?
N2 C3 C2 C1 -0.3(2) . . . . ?
N4 N3 C8 C9 -0.1(2) . . . . ?
N4 N3 B1 N1 55.56(19) . . . . ?
N4 N3 B1 N5 -62.91(19) . . . . ?
N4 C10 C9 C8 0.3(2) . . . . ?
N5 N6 C17 C18 179.99(14) . . . . ?
N5 N6 C17 C16 -0.08(19) . . . . ?
N5 C15 C16 C17 0.2(2) . . . . ?
N3 N4 C10 C11 179.33(14) . . . . ?
N3 N4 C10 C9 -0.33(19) . . . . ?
C1 N1 N2 Pr1 -179.52(11) . . . . ?
C1 N1 N2 C3 -0.23(18) . . . . ?
C1 N1 B1 N5 -119.28(18) . . . . ?
C1 N1 B1 N3 121.32(18) . . . . ?
C17 N6 N5 C15 0.18(19) . . . . ?
C17 N6 N5 B1 177.70(15) . . . . ?
C17 C18 C19 C20 177.82(18) . . . . ?
C3 C4 C5 C6 178.88(19) . . . . ?
C4 O1 C7 C6 -0.1(2) . . . . ?
C4 C3 C2 C1 179.08(17) . . . . ?
C13 C12 C11 O2 0.2(2) . . . . ?
C13 C12 C11 C10 179.30(19) . . . . ?
C2 C3 C4 O1 178.43(17) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C18 O3 C21 C20 0.16(19) . . . . ?
C18 C17 C16 C15 179.88(18) . . . . ?
C12 C13 C14 O2 -0.3(2) . . . . ?
C12 C11 C10 N4 -169.65(19) . . . . ?
C12 C11 C10 C9 9.9(3) . . . . ?
C19 C20 C21 O3 -0.4(2) . . . . ?
C15 N5 B1 N1 113.84(19) . . . . ?
C15 N5 B1 N3 -127.10(19) . . . . ?
C11 O2 C14 C13 0.4(2) . . . . ?
C11 C10 C9 C8 -179.33(17) . . . . ?
C14 O2 C11 C12 -0.39(19) . . . . ?
C14 O2 C11 C10 -179.68(14) . . . . ?
C14 C13 C12 C11 0.1(2) . . . . ?
C10 N4 N3 C8 0.25(18) . . . . ?
C10 N4 N3 B1 -177.54(15) . . . . ?
C10 C9 C8 N3 -0.1(2) . . . . ?
C21 O3 C18 C17 -178.44(14) . . . . ?
C21 O3 C18 C19 0.13(18) . . . . ?
C21 C20 C19 C18 0.4(2) . . . . ?
C16 C17 C18 O3 -179.49(17) . . . . ?
C16 C17 C18 C19 2.4(3) . . . . ?
C7 O1 C4 C3 -179.08(15) . . . . ?
C7 O1 C4 C5 0.05(19) . . . . ?
C7 C6 C5 C4 0.0(2) . . . . ?
C8 N3 B1 N1 -121.79(18) . . . . ?
C8 N3 B1 N5 119.74(18) . . . . ?
B1 N1 N2 Pr1 1.8(2) . . . . ?
B1 N1 N2 C3 -178.94(15) . . . . ?
B1 N1 C1 C2 178.65(16) . . . . ?
B1 N5 C15 C16 -177.52(17) . . . . ?
B1 N3 C8 C9 177.52(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
