# Supplementary Information (SI) for Chemical Science.
# 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. 
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data_ppc-libr
_database_code_depnum_ccdc_archive 'CCDC 2356046'
loop_
_audit_author_name
_audit_author_address
'Sung Kuk Kim'
;Gyeongsang National University
South Korea
;
_audit_update_record             
;
2024-05-17 deposited with the CCDC.	2024-08-01 downloaded from the CCDC.
;
_audit_creation_date             2023-03-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, 2(C H Cl3), C54 H56 Li N6 O4'
_chemical_formula_sum            'C56 H58 Br Cl6 Li N6 O4'
_chemical_formula_weight         1178.63
_chemical_absolute_configuration ?
_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'
Br Br -0.2901 2.4595 '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'
Li Li -0.0003 0.0001 '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      orthorhombic
_space_group_IT_number           31
_space_group_name_H-M_alt        'P m n 21'
_space_group_name_Hall           'P 2ac -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'
'-x, y, z'

_cell_length_a                   13.9123(13)
_cell_length_b                   14.8656(13)
_cell_length_c                   13.0840(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2706.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3303
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      21.494
_cell_measurement_theta_min      2.538
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.719
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1158 before and 0.0545 after correction.
The Ratio of minimum to maximum transmission is 0.7171.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.291
_exptl_crystal_size_min          0.041
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10438
_diffrn_reflns_point_group_measured_fraction_full 0.872
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         1.370
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_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           18.0
_diffrn_source_power             0.9
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.663
_reflns_Friedel_fraction_full    0.734
_reflns_Friedel_fraction_max     0.706
_reflns_number_gt                4305
_reflns_number_total             5505
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.523
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5505
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0681
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1176P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1889
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.53(2)
 0.47(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O1-C7 = O1-C7A = O3-C31 = O2-C30
 1.43 with sigma of 0.01
 C6-C7 = C6-C7A
 1.54 with sigma of 0.01
 C33-Cl3 = C33-Cl4 = C33-Cl5
 1.74 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C7) = Uanis(C7A)
Uanis(O3) = Uanis(C31)
5. Others
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=1-FVAR(1)
 Sof(C7)=Sof(H7A)=Sof(H7B)=FVAR(1)
 Fixed Sof: H2A(0.5) H21A(0.5) H21B(0.5) H21C(0.5) H28B(0.5) H28C(0.5)
 H22A(0.5) H22B(0.5) H22C(0.5) H29B(0.5) H29C(0.5) H30A(0.5) H30B(0.5)
 H30C(0.5) Li1(0.5) O3(0.5) H3A(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5)
 C33(0.5) H33(0.5) Cl3(0.5) Cl4(0.5) Cl5(0.5)
6.a Ternary CH refined with riding coordinates:
 C32(H32), C33(H33)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C7A(H7AA,H7AB)
6.c Me refined with riding coordinates:
 C21(H21A,H21B,H21C), C28(H28A,H28B,H28C), C22(H22A,H22B,H22C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C)
6.d Aromatic/amide H refined with riding coordinates:
 N3(H3), N2(H2), C10(H10), C24(H24), C4(H4), C17(H17), C25(H25), C13(H13),
 C1(H1), C18(H18), C5(H5), C9(H9), C12(H12)
6.e Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C30(H30A,H30B,H30C)
6.f Idealised tetrahedral OH refined as rotating group:
 O2(H2A), O3(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.500000 0.50772(6) 0.47272(11) 0.0234(3) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.0647(3) 0.9064(3) 0.0596(11) Uani 1 2 d S T P . .
Cl2 Cl 0.3942(3) -0.0346(3) 0.7557(3) 0.0736(10) Uani 1 1 d . . . . .
N3 N 0.6238(4) 0.3545(4) 0.6104(5) 0.0197(14) Uani 1 1 d . . . . .
H3 H 0.593439 0.398687 0.579439 0.024 Uiso 1 1 calc R U . . .
O1 O 0.7030(4) 0.7331(3) 0.4429(4) 0.0345(15) Uani 1 1 d D . . . .
N2 N 0.6211(4) 0.3361(4) 0.3610(5) 0.0194(14) Uani 1 1 d . . . . .
H2 H 0.586990 0.379957 0.387892 0.023 Uiso 1 1 calc R U . . .
O2 O 0.500000 0.6946(6) 0.5856(6) 0.035(2) Uani 1 2 d DS T P F .
H2A H 0.556897 0.696296 0.564216 0.053 Uiso 0.5 1 calc R U P . .
N1 N 0.5967(5) 0.8858(4) 0.4944(5) 0.0284(16) Uani 1 1 d . . . . .
C23 C 0.7098(5) 0.3205(5) 0.5804(5) 0.0152(15) Uani 1 1 d . . . . .
C11 C 0.7545(4) 0.4575(4) 0.4758(7) 0.0202(14) Uani 1 1 d . . . . .
C10 C 0.7471(6) 0.4991(5) 0.3793(8) 0.024(2) Uani 1 1 d . . . . .
H10 H 0.751917 0.463415 0.319253 0.029 Uiso 1 1 calc R U . . .
C16 C 0.7121(5) 0.3110(5) 0.3943(6) 0.0163(15) Uani 1 1 d . . . . .
C19 C 0.5915(5) 0.2835(6) 0.2809(5) 0.0225(18) Uani 1 1 d . . . . .
C24 C 0.7338(6) 0.2523(5) 0.6468(6) 0.0206(16) Uani 1 1 d . . . . .
H24 H 0.790337 0.216544 0.644969 0.025 Uiso 1 1 calc R U . . .
C14 C 0.7599(4) 0.3547(4) 0.4841(6) 0.0152(13) Uani 1 1 d . . . . .
C3 C 0.5517(5) 0.9670(4) 0.4940(5) 0.0200(15) Uani 1 1 d . . . . .
C21 C 0.500000 0.4023(9) 0.1910(10) 0.033(3) Uani 1 2 d S T P . .
H21A H 0.441422 0.416010 0.152419 0.050 Uiso 0.5 1 calc R U P A -1
H21B H 0.502188 0.439589 0.252758 0.050 Uiso 0.5 1 calc R U P A -1
H21C H 0.556390 0.415095 0.148527 0.050 Uiso 0.5 1 calc R U P A -1
C4 C 0.7020(5) 1.0445(5) 0.4989(6) 0.0266(18) Uani 1 1 d . . . . .
H4 H 0.738659 1.098348 0.500546 0.032 Uiso 1 1 calc R U . . .
C2 C 0.6023(5) 1.0496(5) 0.4951(6) 0.0226(16) Uani 1 1 d . . . . .
C17 C 0.7378(5) 0.2381(5) 0.3349(6) 0.0209(16) Uani 1 1 d . . . . .
H17 H 0.795950 0.204995 0.340134 0.025 Uiso 1 1 calc R U . . .
C26 C 0.5905(6) 0.3102(6) 0.6959(5) 0.0239(18) Uani 1 1 d . . . . .
C25 C 0.6575(6) 0.2459(6) 0.7189(6) 0.0269(19) Uani 1 1 d . . . . .
H25 H 0.653711 0.204018 0.773637 0.032 Uiso 1 1 calc R U . . .
C13 C 0.7431(7) 0.6039(5) 0.5542(8) 0.032(2) Uani 1 1 d . . . . .
H13 H 0.744272 0.639871 0.614231 0.039 Uiso 1 1 calc R U . . .
C20 C 0.500000 0.3032(8) 0.2211(8) 0.021(2) Uani 1 2 d S T P . .
C1 C 0.5488(5) 1.1323(4) 0.4952(6) 0.0230(17) Uani 1 1 d . . . . .
H1 H 0.582362 1.187965 0.495319 0.028 Uiso 1 1 calc R U . . .
C18 C 0.6624(6) 0.2214(6) 0.2647(6) 0.0265(18) Uani 1 1 d . . . . .
H18 H 0.661206 0.174873 0.214878 0.032 Uiso 1 1 calc R U . . .
C8 C 0.7281(5) 0.6426(5) 0.4595(9) 0.033(2) Uani 1 1 d . . . . .
C6 C 0.6924(7) 0.8851(5) 0.4982(7) 0.036(2) Uani 1 1 d D . . . .
C15 C 0.8670(4) 0.3280(5) 0.4856(7) 0.0257(16) Uani 1 1 d . . . . .
H15A H 0.900906 0.363913 0.537020 0.039 Uiso 1 1 calc R U . . .
H15B H 0.895294 0.339032 0.418169 0.039 Uiso 1 1 calc R U . . .
H15C H 0.872858 0.264006 0.502578 0.039 Uiso 1 1 calc R U . . .
C27 C 0.500000 0.3430(9) 0.7509(8) 0.029(3) Uani 1 2 d S T P . .
C5 C 0.7477(7) 0.9645(6) 0.5003(7) 0.037(2) Uani 1 1 d . . . . .
H5 H 0.815896 0.961788 0.502661 0.044 Uiso 1 1 calc R U . . .
C28 C 0.500000 0.4456(10) 0.7600(10) 0.038(3) Uani 1 2 d S T P . .
H28A H 0.500000 0.472296 0.691510 0.058 Uiso 0.5 1 calc R U P B -1
H28B H 0.442485 0.465061 0.797116 0.058 Uiso 0.5 1 calc R U P B -1
H28C H 0.557515 0.465061 0.797116 0.058 Uiso 0.5 1 calc R U P B -1
C22 C 0.500000 0.2418(10) 0.1230(9) 0.038(3) Uani 1 2 d S T P . .
H22A H 0.441640 0.253199 0.083109 0.057 Uiso 0.5 1 calc R U P C -1
H22B H 0.556632 0.255481 0.081264 0.057 Uiso 0.5 1 calc R U P C -1
H22C H 0.501728 0.178403 0.143577 0.057 Uiso 0.5 1 calc R U P C -1
C9 C 0.7327(6) 0.5914(6) 0.3701(8) 0.030(2) Uani 1 1 d . . . . .
H9 H 0.726245 0.618803 0.304878 0.036 Uiso 1 1 calc R U . . .
C12 C 0.7564(8) 0.5113(6) 0.5600(8) 0.029(2) Uani 1 1 d . . . . .
H12 H 0.767258 0.484727 0.625013 0.035 Uiso 1 1 calc R U . . .
C29 C 0.500000 0.3046(10) 0.8581(9) 0.039(3) Uani 1 2 d S T P . .
H29A H 0.500000 0.238783 0.854640 0.059 Uiso 0.5 1 calc R U P D -1
H29B H 0.557515 0.325148 0.894536 0.059 Uiso 0.5 1 calc R U P D -1
H29C H 0.442485 0.325148 0.894536 0.059 Uiso 0.5 1 calc R U P D -1
C30 C 0.500000 0.6946(11) 0.6939(8) 0.047(4) Uani 1 2 d DS T P . .
H30A H 0.520675 0.753614 0.718871 0.071 Uiso 0.5 1 calc R U P E -1
H30B H 0.544320 0.648260 0.718795 0.071 Uiso 0.5 1 calc R U P E -1
H30C H 0.435006 0.681773 0.718819 0.071 Uiso 0.5 1 calc R U P E -1
C32 C 0.500000 0.0267(11) 0.7794(14) 0.060(5) Uani 1 2 d S T P . .
H32 H 0.500000 0.080572 0.733643 0.071 Uiso 1 2 calc R U P . .
Li1 Li 0.4759(16) 0.7771(14) 0.483(2) 0.031(8) Uani 0.5 1 d . . P . .
O3 O 0.4703(7) 0.7425(7) 0.3466(9) 0.033(2) Uani 0.5 1 d D . P F -1
H3A H 0.414661 0.732335 0.368778 0.050 Uiso 0.5 1 calc R U P F -1
C31 C 0.491(2) 0.6822(9) 0.2669(10) 0.033(2) Uani 0.5 1 d D . P F -1
H31A H 0.464643 0.705381 0.202769 0.050 Uiso 0.5 1 calc R U P F -1
H31B H 0.561079 0.675814 0.260364 0.050 Uiso 0.5 1 calc R U P F -1
H31C H 0.462656 0.623494 0.282141 0.050 Uiso 0.5 1 calc R U P F -1
C33 C 0.5153(10) 0.9219(9) 0.2162(10) 0.066(8) Uani 0.5 1 d D . P G -1
H33 H 0.501562 0.872857 0.266379 0.079 Uiso 0.5 1 calc R U P G -1
Cl3 Cl 0.6326(5) 0.9584(4) 0.2339(4) 0.0547(15) Uani 0.5 1 d D . P G -1
Cl4 Cl 0.4357(7) 1.0093(5) 0.2373(5) 0.082(3) Uani 0.5 1 d D . P G -1
Cl5 Cl 0.5018(12) 0.8790(3) 0.0925(3) 0.0625(15) Uani 0.5 1 d D . P G -1
C7 C 0.7547(9) 0.8014(8) 0.4915(18) 0.028(3) Uani 0.54(2) 1 d D . P H 1
H7A H 0.813907 0.814783 0.452385 0.034 Uiso 0.54(2) 1 calc R U P H 1
H7B H 0.773527 0.781725 0.560950 0.034 Uiso 0.54(2) 1 calc R U P H 1
C7A C 0.7234(16) 0.7890(8) 0.5282(13) 0.028(3) Uani 0.46(2) 1 d D . P H 2
H7AA H 0.792864 0.787390 0.544379 0.034 Uiso 0.46(2) 1 calc R U P H 2
H7AB H 0.687092 0.768381 0.588980 0.034 Uiso 0.46(2) 1 calc R U P H 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C32 1.75(2) . ?
Cl2 C32 1.759(10) . ?
N3 H3 0.8800 . ?
N3 C23 1.357(9) . ?
N3 C26 1.379(10) . ?
O1 C8 1.406(9) . ?
O1 Li1 2.63(2) 4_655 ?
O1 C7 1.397(11) . ?
O1 C7A 1.420(12) . ?
N2 H2 0.8800 . ?
N2 C16 1.389(9) . ?
N2 C19 1.371(10) . ?
O2 H2A 0.8400 . ?
O2 H2A 0.840(13) 4_655 ?
O2 C30 1.416(10) . ?
O2 Li1 1.85(3) . ?
O2 Li1 1.85(3) 4_655 ?
N1 C3 1.359(9) . ?
N1 C6 1.333(11) . ?
N1 Li1 2.34(2) . ?
N1 Li1 1.91(2) 4_655 ?
C23 C24 1.376(10) . ?
C23 C14 1.527(10) . ?
C11 C10 1.411(13) . ?
C11 C14 1.533(8) . ?
C11 C12 1.362(12) . ?
C10 H10 0.9500 . ?
C10 C9 1.391(11) . ?
C16 C14 1.498(10) . ?
C16 C17 1.381(10) . ?
C19 C20 1.523(9) . ?
C19 C18 1.368(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.423(11) . ?
C14 C15 1.542(8) . ?
C3 C3 1.439(15) 4_655 ?
C3 C2 1.415(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.525(17) . ?
C4 H4 0.9500 . ?
C4 C2 1.390(10) . ?
C4 C5 1.348(11) . ?
C2 C1 1.437(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.416(11) . ?
C26 C25 1.369(11) . ?
C26 C27 1.530(10) . ?
C25 H25 0.9500 . ?
C13 H13 0.9500 . ?
C13 C8 1.382(14) . ?
C13 C12 1.391(12) . ?
C20 C22 1.575(16) . ?
C1 C1 1.359(15) 4_655 ?
C1 H1 0.9500 . ?
C18 H18 0.9500 . ?
C8 C9 1.397(14) . ?
C6 C5 1.409(13) . ?
C6 C7 1.519(11) . ?
C6 C7A 1.543(12) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C27 C28 1.529(19) . ?
C27 C29 1.514(17) . ?
C5 H5 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C9 H9 0.9500 . ?
C12 H12 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32 1.0000 . ?
Li1 Li1 0.67(5) 4_655 ?
Li1 O3 1.86(3) . ?
O3 H3A 0.8400 . ?
O3 C31 1.405(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33 1.0000 . ?
C33 Cl3 1.734(12) . ?
C33 Cl4 1.730(11) . ?
C33 Cl5 1.750(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 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
C23 N3 H3 124.7 . . ?
C23 N3 C26 110.7(6) . . ?
C26 N3 H3 124.7 . . ?
C8 O1 Li1 116.3(7) . 4_655 ?
C8 O1 C7A 112.9(8) . . ?
C7 O1 C8 119.8(8) . . ?
C7 O1 Li1 102.4(8) . 4_655 ?
C7A O1 Li1 83.5(11) . 4_655 ?
C16 N2 H2 124.4 . . ?
C19 N2 H2 124.4 . . ?
C19 N2 C16 111.1(6) . . ?
H2A O2 H2A 140.9 . 4_655 ?
C30 O2 H2A 109.5 . . ?
C30 O2 H2A 109.5(3) . 4_655 ?
C30 O2 Li1 136.6(11) . . ?
C30 O2 Li1 136.6(11) . 4_655 ?
Li1 O2 H2A 64.4 4_655 . ?
Li1 O2 H2A 64(10) . 4_655 ?
Li1 O2 H2A 85(10) 4_655 4_655 ?
Li1 O2 H2A 84.8 . . ?
Li1 O2 Li1 20.9(14) . 4_655 ?
C3 N1 Li1 106.4(7) . . ?
C3 N1 Li1 120.4(9) . 4_655 ?
C6 N1 C3 117.9(7) . . ?
C6 N1 Li1 121.6(9) . 4_655 ?
C6 N1 Li1 135.7(7) . . ?
Li1 N1 Li1 14.1(10) 4_655 . ?
N3 C23 C24 107.8(6) . . ?
N3 C23 C14 121.1(6) . . ?
C24 C23 C14 131.0(7) . . ?
C10 C11 C14 120.3(8) . . ?
C12 C11 C10 117.9(6) . . ?
C12 C11 C14 121.9(8) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 C11 121.3(9) . . ?
C9 C10 H10 119.3 . . ?
N2 C16 C14 122.3(6) . . ?
C17 C16 N2 105.7(7) . . ?
C17 C16 C14 131.8(6) . . ?
N2 C19 C20 122.3(8) . . ?
C18 C19 N2 106.7(7) . . ?
C18 C19 C20 130.8(8) . . ?
C23 C24 H24 126.6 . . ?
C23 C24 C25 106.7(7) . . ?
C25 C24 H24 126.6 . . ?
C23 C14 C11 111.6(6) . . ?
C23 C14 C15 110.1(6) . . ?
C11 C14 C15 107.7(5) . . ?
C16 C14 C23 107.4(5) . . ?
C16 C14 C11 110.8(6) . . ?
C16 C14 C15 109.1(6) . . ?
N1 C3 C3 117.4(4) . 4_655 ?
N1 C3 C2 122.8(7) . . ?
C2 C3 C3 119.8(4) . 4_655 ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C2 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C5 C4 C2 121.3(8) . . ?
C3 C2 C1 119.0(6) . . ?
C4 C2 C3 116.7(6) . . ?
C4 C2 C1 124.3(7) . . ?
C16 C17 H17 125.9 . . ?
C16 C17 C18 108.2(7) . . ?
C18 C17 H17 125.9 . . ?
N3 C26 C27 120.4(8) . . ?
C25 C26 N3 106.5(7) . . ?
C25 C26 C27 132.8(8) . . ?
C24 C25 H25 125.8 . . ?
C26 C25 C24 108.4(7) . . ?
C26 C25 H25 125.8 . . ?
C8 C13 H13 120.6 . . ?
C8 C13 C12 118.7(9) . . ?
C12 C13 H13 120.6 . . ?
C19 C20 C19 113.5(8) . 4_655 ?
C19 C20 C21 108.5(6) 4_655 . ?
C19 C20 C21 108.5(6) . . ?
C19 C20 C22 107.9(6) 4_655 . ?
C19 C20 C22 107.9(6) . . ?
C21 C20 C22 110.5(10) . . ?
C2 C1 H1 119.4 . . ?
C1 C1 C2 121.2(4) 4_655 . ?
C1 C1 H1 119.4 4_655 . ?
C19 C18 C17 108.3(7) . . ?
C19 C18 H18 125.8 . . ?
C17 C18 H18 125.8 . . ?
C13 C8 O1 125.0(9) . . ?
C13 C8 C9 121.1(7) . . ?
C9 C8 O1 113.8(8) . . ?
N1 C6 C5 122.6(7) . . ?
N1 C6 C7 125.0(8) . . ?
N1 C6 C7A 107.2(11) . . ?
C5 C6 C7 112.1(9) . . ?
C5 C6 C7A 128.2(10) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C26 C27 C26 110.8(9) . 4_655 ?
C28 C27 C26 110.7(7) . 4_655 ?
C28 C27 C26 110.7(7) . . ?
C29 C27 C26 108.4(7) . . ?
C29 C27 C26 108.4(7) . 4_655 ?
C29 C27 C28 107.7(11) . . ?
C4 C5 C6 118.7(8) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C9 C8 118.2(9) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C11 C12 C13 122.4(9) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
O2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Cl1 C32 Cl2 109.5(7) . . ?
Cl1 C32 Cl2 109.5(7) . 4_655 ?
Cl1 C32 H32 108.0 . . ?
Cl2 C32 Cl2 113.6(10) . 4_655 ?
Cl2 C32 H32 108.0 . . ?
Cl2 C32 H32 108.0 4_655 . ?
O1 Li1 H2A 71.8(8) 4_655 4_655 ?
O2 Li1 O1 98.7(10) . 4_655 ?
O2 Li1 H2A 27.0(8) . 4_655 ?
O2 Li1 N1 106.4(12) . . ?
O2 Li1 N1 126.9(15) . 4_655 ?
O2 Li1 O3 121.4(12) . . ?
N1 Li1 O1 150.1(10) . 4_655 ?
N1 Li1 O1 74.1(8) 4_655 4_655 ?
N1 Li1 H2A 114(5) 4_655 4_655 ?
N1 Li1 H2A 131(3) . 4_655 ?
N1 Li1 N1 77.9(8) 4_655 . ?
Li1 Li1 O1 161.4(5) 4_655 4_655 ?
Li1 Li1 O2 79.6(7) 4_655 . ?
Li1 Li1 H2A 106(2) 4_655 4_655 ?
Li1 Li1 N1 44.0(5) 4_655 . ?
Li1 Li1 N1 121.9(7) 4_655 4_655 ?
Li1 Li1 O3 92.4(8) 4_655 . ?
O3 Li1 O1 72.5(9) . 4_655 ?
O3 Li1 H2A 114(5) . 4_655 ?
O3 Li1 N1 106.6(14) . 4_655 ?
O3 Li1 N1 106.5(12) . . ?
Li1 O3 H3A 75.9 . . ?
C31 O3 Li1 151.6(14) . . ?
C31 O3 H3A 109.5 . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Cl3 C33 H33 108.7 . . ?
Cl3 C33 Cl5 109.8(10) . . ?
Cl4 C33 H33 108.7 . . ?
Cl4 C33 Cl3 110.3(9) . . ?
Cl4 C33 Cl5 110.6(8) . . ?
Cl5 C33 H33 108.7 . . ?
O1 C7 C6 109.2(8) . . ?
O1 C7 H7A 109.8 . . ?
O1 C7 H7B 109.8 . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
O1 C7A C6 106.6(10) . . ?
O1 C7A H7AA 110.4 . . ?
O1 C7A H7AB 110.4 . . ?
C6 C7A H7AA 110.4 . . ?
C6 C7A H7AB 110.4 . . ?
H7AA C7A H7AB 108.6 . . ?

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
N3 C23 C24 C25 0.4(8) . . . . ?
N3 C23 C14 C11 42.9(9) . . . . ?
N3 C23 C14 C16 -78.8(8) . . . . ?
N3 C23 C14 C15 162.5(7) . . . . ?
N3 C26 C25 C24 1.0(9) . . . . ?
N3 C26 C27 C26 80.5(12) . . . 4_655 ?
N3 C26 C27 C28 -42.8(11) . . . . ?
N3 C26 C27 C29 -160.7(9) . . . . ?
O1 C8 C9 C10 -173.4(7) . . . . ?
O1 Li1 O3 C31 -110(3) 4_655 . . . ?
N2 C16 C14 C23 73.6(8) . . . . ?
N2 C16 C14 C11 -48.5(9) . . . . ?
N2 C16 C14 C15 -167.0(6) . . . . ?
N2 C16 C17 C18 1.2(8) . . . . ?
N2 C19 C20 C19 -71.5(12) . . . 4_655 ?
N2 C19 C20 C21 49.2(10) . . . . ?
N2 C19 C20 C22 169.0(8) . . . . ?
N2 C19 C18 C17 -1.6(9) . . . . ?
O2 Li1 O3 C31 -20(4) . . . . ?
N1 C3 C2 C4 -1.4(11) . . . . ?
N1 C3 C2 C1 -179.6(7) . . . . ?
N1 C6 C5 C4 0.3(14) . . . . ?
N1 C6 C7 O1 23(2) . . . . ?
N1 C6 C7A O1 70.3(15) . . . . ?
N1 Li1 O3 C31 101(3) . . . . ?
N1 Li1 O3 C31 -177(3) 4_655 . . . ?
C23 N3 C26 C25 -0.8(9) . . . . ?
C23 N3 C26 C27 173.5(7) . . . . ?
C23 C24 C25 C26 -0.9(9) . . . . ?
C11 C10 C9 C8 1.5(13) . . . . ?
C10 C11 C14 C23 -146.0(7) . . . . ?
C10 C11 C14 C16 -26.4(8) . . . . ?
C10 C11 C14 C15 92.9(8) . . . . ?
C10 C11 C12 C13 5.6(12) . . . . ?
C16 N2 C19 C20 -172.5(7) . . . . ?
C16 N2 C19 C18 2.4(8) . . . . ?
C16 C17 C18 C19 0.2(9) . . . . ?
C19 N2 C16 C14 -177.2(6) . . . . ?
C19 N2 C16 C17 -2.3(8) . . . . ?
C24 C23 C14 C11 -141.4(8) . . . . ?
C24 C23 C14 C16 96.9(9) . . . . ?
C24 C23 C14 C15 -21.8(11) . . . . ?
C14 C23 C24 C25 -175.8(7) . . . . ?
C14 C11 C10 C9 173.7(7) . . . . ?
C14 C11 C12 C13 -174.2(8) . . . . ?
C14 C16 C17 C18 175.5(8) . . . . ?
C3 N1 C6 C5 -1.0(13) . . . . ?
C3 N1 C6 C7 -175.3(13) . . . . ?
C3 N1 C6 C7A 164.3(8) . . . . ?
C3 C3 C2 C4 177.7(5) 4_655 . . . ?
C3 C3 C2 C1 -0.6(8) 4_655 . . . ?
C3 C2 C1 C1 0.6(9) . . . 4_655 ?
C4 C2 C1 C1 -177.5(6) . . . 4_655 ?
C2 C4 C5 C6 -0.2(13) . . . . ?
C17 C16 C14 C23 -99.9(9) . . . . ?
C17 C16 C14 C11 138.0(8) . . . . ?
C17 C16 C14 C15 19.5(11) . . . . ?
C26 N3 C23 C24 0.3(9) . . . . ?
C26 N3 C23 C14 176.9(6) . . . . ?
C25 C26 C27 C26 -106.9(10) . . . 4_655 ?
C25 C26 C27 C28 129.8(11) . . . . ?
C25 C26 C27 C29 11.9(15) . . . . ?
C13 C8 C9 C10 3.8(11) . . . . ?
C20 C19 C18 C17 172.8(8) . . . . ?
C18 C19 C20 C19 114.9(9) . . . 4_655 ?
C18 C19 C20 C21 -124.4(10) . . . . ?
C18 C19 C20 C22 -4.6(13) . . . . ?
C8 O1 C7 C6 -156.7(11) . . . . ?
C8 O1 C7A C6 179.8(10) . . . . ?
C8 C13 C12 C11 -0.5(15) . . . . ?
C6 N1 C3 C3 -177.6(5) . . . 4_655 ?
C6 N1 C3 C2 1.5(11) . . . . ?
C27 C26 C25 C24 -172.2(9) . . . . ?
C5 C4 C2 C3 0.7(12) . . . . ?
C5 C4 C2 C1 178.9(8) . . . . ?
C5 C6 C7 O1 -152.3(13) . . . . ?
C5 C6 C7A O1 -125.5(12) . . . . ?
C12 C11 C10 C9 -6.1(10) . . . . ?
C12 C11 C14 C23 33.7(9) . . . . ?
C12 C11 C14 C16 153.4(7) . . . . ?
C12 C11 C14 C15 -87.3(9) . . . . ?
C12 C13 C8 O1 172.5(8) . . . . ?
C12 C13 C8 C9 -4.4(12) . . . . ?
C30 O2 Li1 O1 -97.6(10) . . . 4_655 ?
C30 O2 Li1 N1 66.0(13) . . . . ?
C30 O2 Li1 N1 -21(2) . . . 4_655 ?
C30 O2 Li1 Li1 101.2(9) . . . 4_655 ?
C30 O2 Li1 O3 -172.3(7) . . . . ?
Li1 O1 C8 C13 -75.3(11) 4_655 . . . ?
Li1 O1 C8 C9 101.8(10) 4_655 . . . ?
Li1 O1 C7 C6 -26.3(18) 4_655 . . . ?
Li1 O1 C7A C6 -64.4(14) 4_655 . . . ?
Li1 O2 Li1 O1 161.2(5) 4_655 . . 4_655 ?
Li1 O2 Li1 N1 -35.2(10) 4_655 . . . ?
Li1 O2 Li1 N1 -122.3(14) 4_655 . . 4_655 ?
Li1 O2 Li1 O3 86.5(13) 4_655 . . . ?
Li1 N1 C3 C3 5.4(12) 4_655 . . 4_655 ?
Li1 N1 C3 C3 4.0(9) . . . 4_655 ?
Li1 N1 C3 C2 -176.9(9) . . . . ?
Li1 N1 C3 C2 -175.5(12) 4_655 . . . ?
Li1 N1 C6 C5 176.0(13) 4_655 . . . ?
Li1 N1 C6 C5 176.9(12) . . . . ?
Li1 N1 C6 C7 1.7(19) 4_655 . . . ?
Li1 N1 C6 C7 3(2) . . . . ?
Li1 N1 C6 C7A -17.8(16) . . . . ?
Li1 N1 C6 C7A -18.7(14) 4_655 . . . ?
Li1 Li1 O3 C31 59(3) 4_655 . . . ?
C7 O1 C8 C13 48.8(15) . . . . ?
C7 O1 C8 C9 -134.1(13) . . . . ?
C7 C6 C5 C4 175.4(12) . . . . ?
C7A O1 C8 C13 18.8(15) . . . . ?
C7A O1 C8 C9 -164.2(12) . . . . ?
C7A C6 C5 C4 -161.7(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53(2)
2 0.47(2)

