# Supplementary Information (SI) for Green Chemistry.
# 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. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2422099'
loop_
_audit_author_name
_audit_author_address
'Han Wang'
;zhejiang Scitech University
China
;
_audit_update_record             
;
2025-02-07 deposited with the CCDC.	2025-07-14 downloaded from the CCDC.
;
_audit_creation_date             2024-05-05
_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         'C22 H16 N2'
_chemical_formula_sum            'C22 H16 N2'
_chemical_formula_weight         308.37
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.7315(7)
_cell_length_b                   9.3263(4)
_cell_length_c                   21.7128(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3185.6(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    295.27
_cell_measurement_theta_max      71.95
_cell_measurement_theta_min      4.95
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1338 before and 0.0818 after correction.
The Ratio of minimum to maximum transmission is 0.8446.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49086
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.478
_diffrn_reflns_theta_min         4.949
_diffrn_ambient_temperature      295.27
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_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                2715
_reflns_number_total             3113
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.301
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.045(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.072
_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)+(0.1235P)²+0.3517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.1911
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C20(H20), C22(H22), C3(H3), C13(H13), C7(H7), C15(H15),
 C2(H2), C17(H17), C9(H9), C19(H19), C5(H5)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_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
N1 N 0.35799(8) 0.26631(15) 0.66387(6) 0.0654(4) Uani 1 1 d . . . . .
N2 N 0.28295(8) 0.39666(15) 0.73504(6) 0.0661(4) Uani 1 1 d . . . . .
C1 C 0.43013(10) 0.34202(16) 0.75984(7) 0.0601(4) Uani 1 1 d . . . . .
C4 C 0.35565(9) 0.34049(17) 0.72090(7) 0.0609(4) Uani 1 1 d . . . . .
C6 C 0.42663(10) 0.42490(16) 0.81416(7) 0.0612(4) Uani 1 1 d . . . . .
C8 C 0.34730(11) 0.49555(16) 0.82895(7) 0.0639(4) Uani 1 1 d . . . . .
C10 C 0.41404(10) 0.28694(18) 0.61528(7) 0.0639(4) Uani 1 1 d . . . . .
C12 C 0.27704(10) 0.47200(17) 0.79014(7) 0.0641(4) Uani 1 1 d . . . . .
C14 C 0.38385(11) 0.20369(17) 0.56518(7) 0.0644(4) Uani 1 1 d . . . . .
C16 C 0.29233(11) 0.17622(19) 0.64322(8) 0.0681(5) Uani 1 1 d . . . . .
H16 H 0.245520 0.149276 0.666679 0.082 Uiso 1 1 calc R U . . .
C18 C 0.49901(12) 0.4279(2) 0.85232(8) 0.0723(5) Uani 1 1 d . . . . .
H18 H 0.498752 0.484224 0.887666 0.087 Uiso 1 1 calc R U . . .
C20 C 0.50240(11) 0.25813(19) 0.74747(8) 0.0702(5) Uani 1 1 d . . . . .
H20 H 0.503437 0.199482 0.712837 0.084 Uiso 1 1 calc R U . . .
C22 C 0.48537(11) 0.3726(2) 0.61012(9) 0.0736(5) Uani 1 1 d . . . . .
H22 H 0.503238 0.430052 0.642629 0.088 Uiso 1 1 calc R U . . .
C11 C 0.30650(12) 0.13433(19) 0.58488(8) 0.0712(5) Uani 1 1 d . . . . .
C3 C 0.19725(12) 0.5303(2) 0.80475(9) 0.0765(5) Uani 1 1 d . . . . .
H3 H 0.150925 0.512815 0.779211 0.092 Uiso 1 1 calc R U . . .
C13 C 0.56979(12) 0.3490(2) 0.83809(9) 0.0795(5) Uani 1 1 d . . . . .
H13 H 0.617344 0.353439 0.863472 0.095 Uiso 1 1 calc R U . . .
C7 C 0.33517(14) 0.5834(2) 0.88089(8) 0.0798(5) Uani 1 1 d . . . . .
H7 H 0.380890 0.602867 0.906725 0.096 Uiso 1 1 calc R U . . .
C15 C 0.18740(15) 0.6124(2) 0.85627(10) 0.0862(6) Uani 1 1 d . . . . .
H15 H 0.134276 0.649601 0.866192 0.103 Uiso 1 1 calc R U . . .
C2 C 0.42982(14) 0.2027(2) 0.51039(9) 0.0822(6) Uani 1 1 d . . . . .
H2 H 0.411682 0.147539 0.477199 0.099 Uiso 1 1 calc R U . . .
C17 C 0.57109(11) 0.2621(2) 0.78589(10) 0.0802(5) Uani 1 1 d . . . . .
H17 H 0.618784 0.206728 0.777204 0.096 Uiso 1 1 calc R U . . .
C9 C 0.52934(13) 0.3698(3) 0.55489(10) 0.0872(6) Uani 1 1 d . . . . .
H9 H 0.577711 0.426178 0.550415 0.105 Uiso 1 1 calc R U . . .
C19 C 0.50283(15) 0.2847(3) 0.50596(10) 0.0892(6) Uani 1 1 d . . . . .
H19 H 0.534551 0.282837 0.469826 0.107 Uiso 1 1 calc R U . . .
C5 C 0.25711(17) 0.6405(2) 0.89399(10) 0.0893(6) Uani 1 1 d . . . . .
H5 H 0.250522 0.698761 0.928427 0.107 Uiso 1 1 calc R U . . .
C21 C 0.25395(16) 0.0344(3) 0.54737(11) 0.0983(7) Uani 1 1 d . . . . .
H21A H 0.241146 0.077990 0.508413 0.147 Uiso 1 1 calc R U . . .
H21B H 0.201994 0.013731 0.568799 0.147 Uiso 1 1 calc R U . . .
H21C H 0.284823 -0.053049 0.540716 0.147 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
N1 C4 1.419(2) . ?
N1 C10 1.388(2) . ?
N1 C16 1.405(2) . ?
N2 C4 1.295(2) . ?
N2 C12 1.391(2) . ?
C1 C4 1.445(2) . ?
C1 C6 1.411(2) . ?
C1 C20 1.406(2) . ?
C6 C8 1.447(2) . ?
C6 C18 1.409(2) . ?
C8 C12 1.407(2) . ?
C8 C7 1.407(2) . ?
C10 C14 1.418(2) . ?
C10 C22 1.382(2) . ?
C12 C3 1.404(2) . ?
C14 C11 1.443(3) . ?
C14 C2 1.392(3) . ?
C16 H16 0.9300 . ?
C16 C11 1.344(2) . ?
C18 H18 0.9300 . ?
C18 C13 1.370(3) . ?
C20 H20 0.9300 . ?
C20 C17 1.366(2) . ?
C22 H22 0.9300 . ?
C22 C9 1.385(3) . ?
C11 C21 1.488(3) . ?
C3 H3 0.9300 . ?
C3 C15 1.365(3) . ?
C13 H13 0.9300 . ?
C13 C17 1.394(3) . ?
C7 H7 0.9300 . ?
C7 C5 1.369(3) . ?
C15 H15 0.9300 . ?
C15 C5 1.394(3) . ?
C2 H2 0.9300 . ?
C2 C19 1.383(3) . ?
C17 H17 0.9300 . ?
C9 H9 0.9300 . ?
C9 C19 1.390(3) . ?
C19 H19 0.9300 . ?
C5 H5 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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
C10 N1 C4 127.75(14) . . ?
C10 N1 C16 107.89(13) . . ?
C16 N1 C4 123.43(13) . . ?
C4 N2 C12 117.87(13) . . ?
C6 C1 C4 117.58(14) . . ?
C20 C1 C4 122.57(14) . . ?
C20 C1 C6 119.74(14) . . ?
N1 C4 C1 119.64(13) . . ?
N2 C4 N1 115.28(13) . . ?
N2 C4 C1 124.99(14) . . ?
C1 C6 C8 117.93(14) . . ?
C18 C6 C1 118.10(15) . . ?
C18 C6 C8 123.88(15) . . ?
C12 C8 C6 118.26(14) . . ?
C7 C8 C6 124.04(16) . . ?
C7 C8 C12 117.67(16) . . ?
N1 C10 C14 107.12(14) . . ?
C22 C10 N1 131.10(16) . . ?
C22 C10 C14 121.74(16) . . ?
N2 C12 C8 122.79(14) . . ?
N2 C12 C3 116.72(15) . . ?
C3 C12 C8 120.44(16) . . ?
C10 C14 C11 107.48(14) . . ?
C2 C14 C10 119.03(17) . . ?
C2 C14 C11 133.49(16) . . ?
N1 C16 H16 124.7 . . ?
C11 C16 N1 110.65(15) . . ?
C11 C16 H16 124.7 . . ?
C6 C18 H18 119.5 . . ?
C13 C18 C6 120.91(17) . . ?
C13 C18 H18 119.5 . . ?
C1 C20 H20 119.7 . . ?
C17 C20 C1 120.54(17) . . ?
C17 C20 H20 119.7 . . ?
C10 C22 H22 121.1 . . ?
C10 C22 C9 117.72(18) . . ?
C9 C22 H22 121.1 . . ?
C14 C11 C21 125.93(17) . . ?
C16 C11 C14 106.79(15) . . ?
C16 C11 C21 127.27(19) . . ?
C12 C3 H3 119.9 . . ?
C15 C3 C12 120.26(18) . . ?
C15 C3 H3 119.9 . . ?
C18 C13 H13 119.7 . . ?
C18 C13 C17 120.51(16) . . ?
C17 C13 H13 119.7 . . ?
C8 C7 H7 119.5 . . ?
C5 C7 C8 121.00(19) . . ?
C5 C7 H7 119.5 . . ?
C3 C15 H15 120.1 . . ?
C3 C15 C5 119.86(19) . . ?
C5 C15 H15 120.1 . . ?
C14 C2 H2 120.4 . . ?
C19 C2 C14 119.13(18) . . ?
C19 C2 H2 120.4 . . ?
C20 C17 C13 120.06(17) . . ?
C20 C17 H17 120.0 . . ?
C13 C17 H17 120.0 . . ?
C22 C9 H9 119.3 . . ?
C22 C9 C19 121.5(2) . . ?
C19 C9 H9 119.3 . . ?
C2 C19 C9 120.78(19) . . ?
C2 C19 H19 119.6 . . ?
C9 C19 H19 119.6 . . ?
C7 C5 C15 120.72(18) . . ?
C7 C5 H5 119.6 . . ?
C15 C5 H5 119.6 . . ?
C11 C21 H21A 109.5 . . ?
C11 C21 H21B 109.5 . . ?
C11 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

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
N1 C10 C14 C11 1.17(18) . . . . ?
N1 C10 C14 C2 -178.70(15) . . . . ?
N1 C10 C22 C9 179.67(19) . . . . ?
N1 C16 C11 C14 -1.9(2) . . . . ?
N1 C16 C11 C21 177.35(19) . . . . ?
N2 C12 C3 C15 -176.33(15) . . . . ?
C1 C6 C8 C12 3.1(2) . . . . ?
C1 C6 C8 C7 -178.84(15) . . . . ?
C1 C6 C18 C13 -2.0(2) . . . . ?
C1 C20 C17 C13 0.4(3) . . . . ?
C4 N1 C10 C14 -171.46(14) . . . . ?
C4 N1 C10 C22 6.2(3) . . . . ?
C4 N1 C16 C11 172.44(15) . . . . ?
C4 N2 C12 C8 3.4(2) . . . . ?
C4 N2 C12 C3 -179.21(15) . . . . ?
C4 C1 C6 C8 3.6(2) . . . . ?
C4 C1 C6 C18 -179.65(14) . . . . ?
C4 C1 C20 C17 -179.42(17) . . . . ?
C6 C1 C4 N1 175.93(13) . . . . ?
C6 C1 C4 N2 -7.7(2) . . . . ?
C6 C1 C20 C17 -3.5(3) . . . . ?
C6 C8 C12 N2 -7.0(2) . . . . ?
C6 C8 C12 C3 175.72(15) . . . . ?
C6 C8 C7 C5 -176.33(17) . . . . ?
C6 C18 C13 C17 -1.0(3) . . . . ?
C8 C6 C18 C13 174.52(16) . . . . ?
C8 C12 C3 C15 1.1(3) . . . . ?
C8 C7 C5 C15 0.4(3) . . . . ?
C10 N1 C4 N2 126.33(17) . . . . ?
C10 N1 C4 C1 -57.0(2) . . . . ?
C10 N1 C16 C11 2.7(2) . . . . ?
C10 C14 C11 C16 0.45(19) . . . . ?
C10 C14 C11 C21 -178.84(19) . . . . ?
C10 C14 C2 C19 -1.1(3) . . . . ?
C10 C22 C9 C19 0.3(3) . . . . ?
C12 N2 C4 N1 -179.35(13) . . . . ?
C12 N2 C4 C1 4.2(2) . . . . ?
C12 C8 C7 C5 1.7(3) . . . . ?
C12 C3 C15 C5 1.0(3) . . . . ?
C14 C10 C22 C9 -2.9(3) . . . . ?
C14 C2 C19 C9 -1.4(3) . . . . ?
C16 N1 C4 N2 -41.3(2) . . . . ?
C16 N1 C4 C1 135.38(16) . . . . ?
C16 N1 C10 C14 -2.31(18) . . . . ?
C16 N1 C10 C22 175.40(18) . . . . ?
C18 C6 C8 C12 -173.45(15) . . . . ?
C18 C6 C8 C7 4.6(2) . . . . ?
C18 C13 C17 C20 1.9(3) . . . . ?
C20 C1 C4 N1 -8.1(2) . . . . ?
C20 C1 C4 N2 168.25(16) . . . . ?
C20 C1 C6 C8 -172.52(14) . . . . ?
C20 C1 C6 C18 4.2(2) . . . . ?
C22 C10 C14 C11 -176.80(16) . . . . ?
C22 C10 C14 C2 3.3(2) . . . . ?
C22 C9 C19 C2 1.9(4) . . . . ?
C11 C14 C2 C19 179.08(19) . . . . ?
C3 C15 C5 C7 -1.8(3) . . . . ?
C7 C8 C12 N2 174.81(15) . . . . ?
C7 C8 C12 C3 -2.5(2) . . . . ?
C2 C14 C11 C16 -179.7(2) . . . . ?
C2 C14 C11 C21 1.0(3) . . . . ?

_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2431269'
loop_
_audit_author_name
_audit_author_address
'Han Wang'
;Zhejiang Scitech University
China
;
_audit_update_record             
;
2025-03-14 deposited with the CCDC.	2025-07-14 downloaded from the CCDC.
;
_audit_creation_date             2025-03-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H12 N2 S'
_chemical_formula_sum            'C19 H12 N2 S'
_chemical_formula_weight         300.37
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5897(6)
_cell_length_b                   7.6742(3)
_cell_length_c                   15.4587(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.245(4)
_cell_angle_gamma                90
_cell_volume                     1453.83(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293.15
_cell_measurement_reflns_used    4852
_cell_measurement_theta_min      3.5950
_cell_measurement_theta_max      73.4110
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    1.935
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8465
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.704
_diffrn_reflns_theta_min         3.607
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2270
_reflns_number_total             2762
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2762
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.042
_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)+(0.1040P)²+0.1553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1603
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00I(H00I), C00O(H00O), C00U(H00U), C00W(H00W), C00Z(H00Z),
 C011(H011), C013(H013), C014(H014), C015(H015), C017(H017), C19(H19)
;
_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
S1 S 0.47360(6) 0.17100(8) -0.17158(4) 0.0651(3) Uani 1 1 d . . . . .
N003 N 0.23371(14) 0.7007(2) -0.19097(11) 0.0512(4) Uani 1 1 d . . . . .
N6 N 0.41471(14) 0.7359(2) -0.11976(11) 0.0497(4) Uani 1 1 d . . . . .
C00E C 0.0985(2) 0.8898(3) -0.18998(17) 0.0656(6) Uani 1 1 d . . . . .
H00E H 0.053261 0.969229 -0.170488 0.079 Uiso 1 1 calc R U . . .
C00F C 0.35851(17) 0.4503(3) -0.17819(12) 0.0491(5) Uani 1 1 d . . . . .
C00G C 0.08325(18) 0.8210(3) -0.27770(16) 0.0570(5) Uani 1 1 d . . . . .
C00I C 0.7324(2) 0.5617(4) -0.03087(15) 0.0648(6) Uani 1 1 d . . . . .
H00I H 0.804495 0.525713 -0.011459 0.078 Uiso 1 1 calc R U . . .
C00L C 0.54948(16) 0.5010(3) -0.10543(12) 0.0500(5) Uani 1 1 d . . . . .
C00N C 0.16861(16) 0.7017(3) -0.27694(13) 0.0490(5) Uani 1 1 d . . . . .
C00O C 0.17941(18) 0.6135(3) -0.35298(14) 0.0548(5) Uani 1 1 d . . . . .
H00O H 0.236458 0.535945 -0.351811 0.066 Uiso 1 1 calc R U . . .
C00T C 0.46526(18) 0.3903(3) -0.15021(13) 0.0495(5) Uani 1 1 d . . . . .
C00U C 0.6594(2) 0.4486(4) -0.07370(15) 0.0631(6) Uani 1 1 d . . . . .
H00U H 0.680321 0.335140 -0.082893 0.076 Uiso 1 1 calc R U . . .
C00V C 0.34022(16) 0.6291(3) -0.16227(13) 0.0461(4) Uani 1 1 d . . . . .
C00W C 0.6000(2) 0.7884(3) -0.04276(14) 0.0574(5) Uani 1 1 d . . . . .
H00W H 0.581288 0.901991 -0.031516 0.069 Uiso 1 1 calc R U . . .
C00Y C 0.51954(17) 0.6734(3) -0.08983(12) 0.0482(5) Uani 1 1 d . . . . .
C00Z C 0.3357(2) 0.1598(3) -0.21572(15) 0.0638(6) Uani 1 1 d . . . . .
H00Z H 0.299892 0.057629 -0.237918 0.077 Uiso 1 1 calc R U . . .
C011 C 0.0071(2) 0.8517(4) -0.35800(19) 0.0685(7) Uani 1 1 d . . . . .
H011 H -0.049644 0.930385 -0.360407 0.082 Uiso 1 1 calc R U . . .
C013 C 0.2845(2) 0.3138(3) -0.21500(15) 0.0577(5) Uani 1 1 d . . . . .
H013 H 0.209797 0.329439 -0.235979 0.069 Uiso 1 1 calc R U . . .
C014 C 0.7054(2) 0.7330(4) -0.01373(16) 0.0651(6) Uani 1 1 d . . . . .
H014 H 0.758589 0.808483 0.017122 0.078 Uiso 1 1 calc R U . . .
C015 C 0.0176(2) 0.7641(4) -0.43266(17) 0.0715(7) Uani 1 1 d . . . . .
H015 H -0.032550 0.783985 -0.486066 0.086 Uiso 1 1 calc R U . . .
C017 C 0.1022(2) 0.6457(3) -0.43013(16) 0.0632(6) Uani 1 1 d . . . . .
H017 H 0.106621 0.586991 -0.481807 0.076 Uiso 1 1 calc R U . . .
C19 C 0.19030(19) 0.8188(3) -0.14059(16) 0.0601(6) Uani 1 1 d . . . . .
H19 H 0.220258 0.845053 -0.081291 0.072 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
S1 C00T 1.723(2) . ?
S1 C00Z 1.716(3) . ?
N003 C00N 1.392(3) . ?
N003 C00V 1.423(3) . ?
N003 C19 1.386(3) . ?
N6 C00V 1.304(3) . ?
N6 C00Y 1.381(3) . ?
C00E H00E 0.9300 . ?
C00E C00G 1.427(3) . ?
C00E C19 1.346(3) . ?
C00F C00T 1.392(3) . ?
C00F C00V 1.421(3) . ?
C00F C013 1.431(3) . ?
C00G C00N 1.410(3) . ?
C00G C011 1.403(4) . ?
C00I H00I 0.9300 . ?
C00I C00U 1.326(4) . ?
C00I C014 1.398(4) . ?
C00L C00T 1.410(3) . ?
C00L C00U 1.417(3) . ?
C00L C00Y 1.411(3) . ?
C00N C00O 1.390(3) . ?
C00O H00O 0.9300 . ?
C00O C017 1.377(3) . ?
C00U H00U 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.413(3) . ?
C00W C014 1.367(4) . ?
C00Z H00Z 0.9300 . ?
C00Z C013 1.347(3) . ?
C011 H011 0.9300 . ?
C011 C015 1.368(4) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C017 1.393(4) . ?
C017 H017 0.9300 . ?
C19 H19 0.9300 . ?

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
C00Z S1 C00T 91.41(11) . . ?
C00N N003 C00V 127.33(16) . . ?
C19 N003 C00N 108.12(18) . . ?
C19 N003 C00V 122.83(18) . . ?
C00V N6 C00Y 118.16(18) . . ?
C00G C00E H00E 126.3 . . ?
C19 C00E H00E 126.3 . . ?
C19 C00E C00G 107.5(2) . . ?
C00T C00F C00V 116.64(19) . . ?
C00T C00F C013 112.04(19) . . ?
C00V C00F C013 131.2(2) . . ?
C00N C00G C00E 107.2(2) . . ?
C011 C00G C00E 134.0(2) . . ?
C011 C00G C00N 118.8(2) . . ?
C00U C00I H00I 118.7 . . ?
C00U C00I C014 122.6(2) . . ?
C014 C00I H00I 118.7 . . ?
C00T C00L C00U 124.3(2) . . ?
C00T C00L C00Y 116.63(18) . . ?
C00Y C00L C00U 119.0(2) . . ?
N003 C00N C00G 107.00(18) . . ?
C00O C00N N003 130.9(2) . . ?
C00O C00N C00G 122.10(19) . . ?
C00N C00O H00O 121.4 . . ?
C017 C00O C00N 117.3(2) . . ?
C017 C00O H00O 121.4 . . ?
C00F C00T S1 111.12(17) . . ?
C00F C00T C00L 121.13(19) . . ?
C00L C00T S1 127.62(16) . . ?
C00I C00U C00L 119.8(2) . . ?
C00I C00U H00U 120.1 . . ?
C00L C00U H00U 120.1 . . ?
N6 C00V N003 115.57(18) . . ?
N6 C00V C00F 124.58(19) . . ?
C00F C00V N003 119.82(19) . . ?
C00Y C00W H00W 119.9 . . ?
C014 C00W H00W 119.9 . . ?
C014 C00W C00Y 120.2(2) . . ?
N6 C00Y C00L 122.73(19) . . ?
N6 C00Y C00W 118.24(19) . . ?
C00L C00Y C00W 119.02(19) . . ?
S1 C00Z H00Z 123.4 . . ?
C013 C00Z S1 113.27(19) . . ?
C013 C00Z H00Z 123.4 . . ?
C00G C011 H011 120.5 . . ?
C015 C011 C00G 119.0(2) . . ?
C015 C011 H011 120.5 . . ?
C00F C013 H013 123.9 . . ?
C00Z C013 C00F 112.1(2) . . ?
C00Z C013 H013 123.9 . . ?
C00I C014 H014 120.3 . . ?
C00W C014 C00I 119.3(2) . . ?
C00W C014 H014 120.3 . . ?
C011 C015 H015 119.4 . . ?
C011 C015 C017 121.2(2) . . ?
C017 C015 H015 119.4 . . ?
C00O C017 C015 121.6(2) . . ?
C00O C017 H017 119.2 . . ?
C015 C017 H017 119.2 . . ?
N003 C19 H19 124.9 . . ?
C00E C19 N003 110.1(2) . . ?
C00E C19 H19 124.9 . . ?

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
S1 C00Z C013 C00F 0.6(3) . . . . ?
N003 C00N C00O C017 -178.1(2) . . . . ?
C00E C00G C00N N003 -0.5(2) . . . . ?
C00E C00G C00N C00O -178.6(2) . . . . ?
C00E C00G C011 C015 178.3(3) . . . . ?
C00G C00E C19 N003 -2.5(3) . . . . ?
C00G C00N C00O C017 -0.6(3) . . . . ?
C00G C011 C015 C017 0.0(4) . . . . ?
C00N N003 C00V N6 125.2(2) . . . . ?
C00N N003 C00V C00F -56.8(3) . . . . ?
C00N N003 C19 C00E 2.2(3) . . . . ?
C00N C00G C011 C015 0.5(4) . . . . ?
C00N C00O C017 C015 1.1(3) . . . . ?
C00T S1 C00Z C013 0.12(18) . . . . ?
C00T C00F C00V N003 178.47(16) . . . . ?
C00T C00F C00V N6 -3.7(3) . . . . ?
C00T C00F C013 C00Z -1.3(3) . . . . ?
C00T C00L C00U C00I -178.8(2) . . . . ?
C00T C00L C00Y N6 -2.9(3) . . . . ?
C00T C00L C00Y C00W 178.05(18) . . . . ?
C00U C00I C014 C00W -0.7(4) . . . . ?
C00U C00L C00T S1 3.4(3) . . . . ?
C00U C00L C00T C00F 178.88(18) . . . . ?
C00U C00L C00Y N6 178.86(17) . . . . ?
C00U C00L C00Y C00W -0.2(3) . . . . ?
C00V N003 C00N C00G -166.2(2) . . . . ?
C00V N003 C00N C00O 11.7(4) . . . . ?
C00V N003 C19 C00E 168.2(2) . . . . ?
C00V N6 C00Y C00L 1.7(3) . . . . ?
C00V N6 C00Y C00W -179.20(18) . . . . ?
C00V C00F C00T S1 178.50(13) . . . . ?
C00V C00F C00T C00L 2.3(3) . . . . ?
C00V C00F C013 C00Z -177.89(19) . . . . ?
C00Y N6 C00V N003 179.63(16) . . . . ?
C00Y N6 C00V C00F 1.7(3) . . . . ?
C00Y C00L C00T S1 -174.80(14) . . . . ?
C00Y C00L C00T C00F 0.7(3) . . . . ?
C00Y C00L C00U C00I -0.7(3) . . . . ?
C00Y C00W C014 C00I -0.2(3) . . . . ?
C00Z S1 C00T C00F -0.86(15) . . . . ?
C00Z S1 C00T C00L 175.03(19) . . . . ?
C011 C00G C00N N003 177.9(2) . . . . ?
C011 C00G C00N C00O -0.2(3) . . . . ?
C011 C015 C017 C00O -0.9(4) . . . . ?
C013 C00F C00T S1 1.4(2) . . . . ?
C013 C00F C00T C00L -174.83(17) . . . . ?
C013 C00F C00V N003 -5.1(3) . . . . ?
C013 C00F C00V N6 172.7(2) . . . . ?
C014 C00I C00U C00L 1.2(4) . . . . ?
C014 C00W C00Y N6 -178.5(2) . . . . ?
C014 C00W C00Y C00L 0.6(3) . . . . ?
C19 N003 C00N C00G -1.0(2) . . . . ?
C19 N003 C00N C00O 176.9(2) . . . . ?
C19 N003 C00V N6 -38.0(3) . . . . ?
C19 N003 C00V C00F 140.0(2) . . . . ?
C19 C00E C00G C00N 1.8(3) . . . . ?
C19 C00E C00G C011 -176.2(3) . . . . ?

_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_z_sq
_database_code_depnum_ccdc_archive 'CCDC 2422524'
loop_
_audit_author_name
_audit_author_address
'Liang-Jin Xu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-02-10 deposited with the CCDC.	2025-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H48 Br4 Cs2 Ni O12'
_chemical_formula_weight         1172.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_H-M_alt        'I b c a'
_space_group_name_Hall           '-I 2b 2c'

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

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

_cell_length_a                   21.3069(5)
_cell_length_b                   21.3069(5)
_cell_length_c                   42.148(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19134.7(11)
_cell_formula_units_Z            16
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    16363
_cell_measurement_theta_min      1.9270
_cell_measurement_theta_max      25.7350

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             9056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    5.287
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43393
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         1.912
_diffrn_reflns_theta_max         30.185
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.796
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             11308
_reflns_number_gt                6850
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11308
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.65027(2) 0.42065(2) 0.45317(2) 0.05368(9) Uani 1 1 d . . . . .
Cs2 Cs 0.67196(2) 0.10092(2) 0.29688(2) 0.05401(9) Uani 1 1 d . . . . .
Br1 Br 0.81205(2) 0.47216(2) 0.46605(2) 0.05514(13) Uani 1 1 d . . . . .
Br4 Br 0.72140(2) 0.06286(2) 0.21672(2) 0.05613(13) Uani 1 1 d . . . . .
Ni1 Ni 0.750000 0.54175(3) 0.500000 0.03856(17) Uani 1 2 d S T P . .
Ni2 Ni 0.79160(3) 0.000000 0.250000 0.03910(17) Uani 1 2 d S T P . .
Br3 Br 0.85087(2) 0.06809(2) 0.28390(2) 0.06301(14) Uani 1 1 d . . . . .
Br2 Br 0.82033(2) 0.60039(3) 0.53299(2) 0.06360(14) Uani 1 1 d . . . . .
O10 O 0.55880(17) 0.03163(19) 0.33016(10) 0.0771(10) Uani 1 1 d . . . . .
O12 O 0.73102(18) 0.17195(19) 0.35532(9) 0.0776(10) Uani 1 1 d . . . . .
O1 O 0.71665(17) 0.35814(19) 0.39321(9) 0.0751(10) Uani 1 1 d . . . . .
O2 O 0.64451(17) 0.4694(2) 0.38587(9) 0.0786(11) Uani 1 1 d . . . . .
O5 O 0.59239(17) 0.29979(17) 0.48531(10) 0.0770(10) Uani 1 1 d . . . . .
O3 O 0.52837(16) 0.4757(2) 0.42098(9) 0.0777(11) Uani 1 1 d . . . . .
O8 O 0.59647(16) 0.21268(18) 0.26382(10) 0.0767(10) Uani 1 1 d . . . . .
O9 O 0.53746(16) 0.09339(19) 0.27086(10) 0.0784(11) Uani 1 1 d . . . . .
O6 O 0.70913(17) 0.29046(17) 0.45182(10) 0.0764(10) Uani 1 1 d . . . . .
O4 O 0.51741(15) 0.40990(19) 0.48005(10) 0.0766(11) Uani 1 1 d . . . . .
O7 O 0.71239(18) 0.23736(17) 0.29593(10) 0.0758(10) Uani 1 1 d . . . . .
O11 O 0.67391(18) 0.05219(19) 0.36506(9) 0.0770(11) Uani 1 1 d . . . . .
C22 C 0.7582(3) 0.1227(3) 0.37326(14) 0.0880(18) Uani 1 1 d . . . . .
H22A H 0.786335 0.140006 0.389087 0.106 Uiso 1 1 calc R U . . .
H22B H 0.782212 0.095435 0.359435 0.106 Uiso 1 1 calc R U . . .
C1 C 0.7675(3) 0.3260(3) 0.40787(15) 0.0818(17) Uani 1 1 d . . . . .
H1A H 0.788684 0.353725 0.422661 0.098 Uiso 1 1 calc R U . . .
H1B H 0.797626 0.312996 0.391889 0.098 Uiso 1 1 calc R U . . .
C19 C 0.5902(3) -0.0140(3) 0.34925(15) 0.0851(18) Uani 1 1 d . . . . .
H19A H 0.621471 -0.035969 0.336699 0.102 Uiso 1 1 calc R U . . .
H19B H 0.560327 -0.044582 0.357167 0.102 Uiso 1 1 calc R U . . .
C10 C 0.5878(3) 0.4988(3) 0.37504(15) 0.096(2) Uani 1 1 d . . . . .
H10A H 0.561706 0.468369 0.364179 0.115 Uiso 1 1 calc R U . . .
H10B H 0.597815 0.532275 0.360259 0.115 Uiso 1 1 calc R U . . .
C2 C 0.7436(3) 0.2711(3) 0.42466(16) 0.0871(19) Uani 1 1 d . . . . .
H2A H 0.716653 0.246959 0.410682 0.105 Uiso 1 1 calc R U . . .
H2B H 0.778293 0.244522 0.431116 0.105 Uiso 1 1 calc R U . . .
C15 C 0.5625(3) 0.1819(3) 0.23951(16) 0.0882(19) Uani 1 1 d . . . . .
H15A H 0.590134 0.154405 0.227652 0.106 Uiso 1 1 calc R U . . .
H15B H 0.544972 0.212578 0.224979 0.106 Uiso 1 1 calc R U . . .
C18 C 0.5254(3) 0.0048(3) 0.30427(16) 0.0880(19) Uani 1 1 d . . . . .
H18A H 0.495553 -0.026008 0.311987 0.106 Uiso 1 1 calc R U . . .
H18B H 0.554399 -0.016134 0.289991 0.106 Uiso 1 1 calc R U . . .
C14 C 0.6451(3) 0.2515(3) 0.25176(17) 0.0874(19) Uani 1 1 d . . . . .
H14A H 0.627826 0.282587 0.237425 0.105 Uiso 1 1 calc R U . . .
H14B H 0.675308 0.226285 0.240133 0.105 Uiso 1 1 calc R U . . .
C5 C 0.5551(3) 0.3251(3) 0.51023(15) 0.0833(17) Uani 1 1 d . . . . .
H5A H 0.579007 0.355961 0.522036 0.100 Uiso 1 1 calc R U . . .
H5B H 0.542605 0.291937 0.524701 0.100 Uiso 1 1 calc R U . . .
C12 C 0.7361(3) 0.4111(3) 0.37537(15) 0.089(2) Uani 1 1 d . . . . .
H12A H 0.764918 0.398055 0.358825 0.107 Uiso 1 1 calc R U . . .
H12B H 0.757733 0.440575 0.389081 0.107 Uiso 1 1 calc R U . . .
C23 C 0.7765(3) 0.2104(3) 0.33975(15) 0.0832(17) Uani 1 1 d . . . . .
H23A H 0.800179 0.185430 0.324684 0.100 Uiso 1 1 calc R U . . .
H23B H 0.805477 0.227573 0.355199 0.100 Uiso 1 1 calc R U . . .
C9 C 0.5537(3) 0.5248(3) 0.40288(16) 0.0891(19) Uani 1 1 d . . . . .
H9A H 0.582290 0.549294 0.415827 0.107 Uiso 1 1 calc R U . . .
H9B H 0.520288 0.552260 0.395698 0.107 Uiso 1 1 calc R U . . .
C20 C 0.6208(3) 0.0188(3) 0.37614(15) 0.092(2) Uani 1 1 d . . . . .
H20A H 0.591374 0.047639 0.385879 0.110 Uiso 1 1 calc R U . . .
H20B H 0.633677 -0.011546 0.392036 0.110 Uiso 1 1 calc R U . . .
C8 C 0.4927(3) 0.4961(3) 0.44723(16) 0.0874(19) Uani 1 1 d . . . . .
H8A H 0.458473 0.522578 0.440024 0.105 Uiso 1 1 calc R U . . .
H8B H 0.518886 0.520616 0.461403 0.105 Uiso 1 1 calc R U . . .
C4 C 0.6463(3) 0.2668(3) 0.49694(16) 0.0880(19) Uani 1 1 d . . . . .
H4A H 0.633426 0.233400 0.511173 0.106 Uiso 1 1 calc R U . . .
H4B H 0.673505 0.295214 0.508526 0.106 Uiso 1 1 calc R U . . .
C16 C 0.5111(3) 0.1447(3) 0.25446(17) 0.095(2) Uani 1 1 d . . . . .
H16A H 0.487665 0.170925 0.269083 0.114 Uiso 1 1 calc R U . . .
H16B H 0.482448 0.129689 0.238257 0.114 Uiso 1 1 calc R U . . .
C6 C 0.4988(3) 0.3548(3) 0.49603(16) 0.090(2) Uani 1 1 d . . . . .
H6A H 0.478986 0.326026 0.481245 0.108 Uiso 1 1 calc R U . . .
H6B H 0.468690 0.364980 0.512514 0.108 Uiso 1 1 calc R U . . .
C24 C 0.7438(3) 0.2616(3) 0.32313(16) 0.0873(18) Uani 1 1 d . . . . .
H24A H 0.713569 0.280989 0.337270 0.105 Uiso 1 1 calc R U . . .
H24B H 0.773835 0.293302 0.316694 0.105 Uiso 1 1 calc R U . . .
C13 C 0.6763(3) 0.2828(3) 0.27888(18) 0.092(2) Uani 1 1 d . . . . .
H13A H 0.703456 0.316094 0.271243 0.110 Uiso 1 1 calc R U . . .
H13B H 0.645015 0.301276 0.292768 0.110 Uiso 1 1 calc R U . . .
C7 C 0.4673(3) 0.4410(4) 0.46429(17) 0.098(2) Uani 1 1 d . . . . .
H7A H 0.436052 0.454347 0.479626 0.117 Uiso 1 1 calc R U . . .
H7B H 0.447318 0.412563 0.449397 0.117 Uiso 1 1 calc R U . . .
C21 C 0.7075(3) 0.0862(3) 0.38908(14) 0.0878(19) Uani 1 1 d . . . . .
H21A H 0.725423 0.057318 0.404368 0.105 Uiso 1 1 calc R U . . .
H21B H 0.679237 0.114364 0.400202 0.105 Uiso 1 1 calc R U . . .
C11 C 0.6802(3) 0.4419(3) 0.36091(15) 0.0909(19) Uani 1 1 d . . . . .
H11A H 0.693363 0.473979 0.345975 0.109 Uiso 1 1 calc R U . . .
H11B H 0.655049 0.411232 0.349629 0.109 Uiso 1 1 calc R U . . .
C17 C 0.4918(3) 0.0563(3) 0.28719(16) 0.091(2) Uani 1 1 d . . . . .
H17A H 0.462092 0.038772 0.272186 0.109 Uiso 1 1 calc R U . . .
H17B H 0.468918 0.082132 0.302210 0.109 Uiso 1 1 calc R U . . .
C3 C 0.6808(3) 0.2397(3) 0.46892(17) 0.0874(19) Uani 1 1 d . . . . .
H3A H 0.712769 0.210608 0.476090 0.105 Uiso 1 1 calc R U . . .
H3B H 0.651791 0.217251 0.455299 0.105 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
Cs1 O2 3.023(4) . ?
Cs1 O6 3.045(4) . ?
Cs1 O4 3.058(3) . ?
Cs1 O3 3.156(4) . ?
Cs1 O5 3.160(4) . ?
Cs1 O1 3.187(4) . ?
Cs1 Br1 3.6583(5) . ?
Cs1 Br1 3.6665(6) 7_645 ?
Cs1 C9 3.695(6) . ?
Cs1 C8 3.731(5) . ?
Cs1 C1 3.736(5) . ?
Cs1 C5 3.748(6) . ?
Cs2 O7 3.032(4) . ?
Cs2 O11 3.056(4) . ?
Cs2 O9 3.073(3) . ?
Cs2 O12 3.153(4) . ?
Cs2 O10 3.156(4) . ?
Cs2 O8 3.194(4) . ?
Cs2 Br4 3.6308(6) . ?
Cs2 Br4 3.6900(6) 8_445 ?
Cs2 C23 3.696(6) . ?
Cs2 C19 3.729(5) . ?
Cs2 C22 3.735(6) . ?
Cs2 C18 3.747(6) . ?
Br1 Ni1 2.4483(6) . ?
Br4 Ni2 2.4493(6) . ?
Ni1 Br2 2.3957(6) . ?
Ni1 Br2 2.3958(6) 7_645 ?
Ni2 Br3 2.3961(6) . ?
Ni2 Br3 2.3962(6) 8_445 ?
O10 C18 1.422(7) . ?
O10 C19 1.429(7) . ?
O12 C22 1.416(7) . ?
O12 C23 1.427(7) . ?
O1 C12 1.418(7) . ?
O1 C1 1.424(7) . ?
O2 C11 1.424(7) . ?
O2 C10 1.435(7) . ?
O5 C5 1.423(7) . ?
O5 C4 1.434(6) . ?
O3 C9 1.403(7) . ?
O3 C8 1.411(7) . ?
O8 C15 1.415(7) . ?
O8 C14 1.420(6) . ?
O9 C16 1.410(7) . ?
O9 C17 1.430(7) . ?
O6 C2 1.421(7) . ?
O6 C3 1.433(7) . ?
O4 C6 1.411(7) . ?
O4 C7 1.422(7) . ?
O7 C24 1.424(7) . ?
O7 C13 1.431(7) . ?
O11 C20 1.416(7) . ?
O11 C21 1.436(7) . ?
C22 C21 1.488(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C1 C2 1.459(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C19 C20 1.483(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C10 C9 1.487(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C15 C16 1.492(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C18 C17 1.496(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C14 C13 1.481(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C5 C6 1.483(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C12 C11 1.491(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C23 C24 1.472(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C8 C7 1.481(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C4 C3 1.505(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

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
O2 Cs1 O6 108.20(11) . . ?
O2 Cs1 O4 109.62(10) . . ?
O6 Cs1 O4 108.67(11) . . ?
O2 Cs1 O3 55.64(10) . . ?
O6 Cs1 O3 132.04(10) . . ?
O4 Cs1 O3 54.92(11) . . ?
O2 Cs1 O5 131.79(11) . . ?
O6 Cs1 O5 55.00(10) . . ?
O4 Cs1 O5 54.47(10) . . ?
O3 Cs1 O5 99.56(10) . . ?
O2 Cs1 O1 54.40(11) . . ?
O6 Cs1 O1 54.67(11) . . ?
O4 Cs1 O1 132.32(10) . . ?
O3 Cs1 O1 100.35(10) . . ?
O5 Cs1 O1 99.94(10) . . ?
O2 Cs1 Br1 94.27(7) . . ?
O6 Cs1 Br1 83.56(7) . . ?
O4 Cs1 Br1 147.12(8) . . ?
O3 Cs1 Br1 136.69(8) . . ?
O5 Cs1 Br1 123.26(7) . . ?
O1 Cs1 Br1 79.92(7) . . ?
O2 Cs1 Br1 141.01(8) . 7_645 ?
O6 Cs1 Br1 101.53(8) . 7_645 ?
O4 Cs1 Br1 83.17(8) . 7_645 ?
O3 Cs1 Br1 117.91(7) . 7_645 ?
O5 Cs1 Br1 86.06(7) . 7_645 ?
O1 Cs1 Br1 139.83(7) . 7_645 ?
Br1 Cs1 Br1 64.274(13) . 7_645 ?
O2 Cs1 C9 39.89(13) . . ?
O6 Cs1 C9 139.99(13) . . ?
O4 Cs1 C9 75.05(13) . . ?
O3 Cs1 C9 21.86(12) . . ?
O5 Cs1 C9 121.20(13) . . ?
O1 Cs1 C9 92.48(13) . . ?
Br1 Cs1 C9 115.45(11) . . ?
Br1 Cs1 C9 118.35(11) 7_645 . ?
O2 Cs1 C8 75.67(13) . . ?
O6 Cs1 C8 139.65(13) . . ?
O4 Cs1 C8 39.11(13) . . ?
O3 Cs1 C8 21.65(12) . . ?
O5 Cs1 C8 91.65(13) . . ?
O1 Cs1 C8 121.75(12) . . ?
Br1 Cs1 C8 136.77(11) . . ?
Br1 Cs1 C8 97.49(10) 7_645 . ?
C9 Cs1 C8 37.02(15) . . ?
O2 Cs1 C1 74.53(13) . . ?
O6 Cs1 C1 39.02(12) . . ?
O4 Cs1 C1 140.19(12) . . ?
O3 Cs1 C1 122.10(13) . . ?
O5 Cs1 C1 92.30(12) . . ?
O1 Cs1 C1 21.95(12) . . ?
Br1 Cs1 C1 66.89(9) . . ?
Br1 Cs1 C1 119.32(10) 7_645 . ?
C9 Cs1 C1 113.81(16) . . ?
C8 Cs1 C1 143.16(14) . . ?
O2 Cs1 C5 140.08(12) . . ?
O6 Cs1 C5 74.92(12) . . ?
O4 Cs1 C5 38.79(11) . . ?
O3 Cs1 C5 91.87(12) . . ?
O5 Cs1 C5 21.70(11) . . ?
O1 Cs1 C5 121.45(12) . . ?
Br1 Cs1 C5 125.28(10) . . ?
Br1 Cs1 C5 71.65(10) 7_645 . ?
C9 Cs1 C5 113.16(14) . . ?
C8 Cs1 C5 77.90(14) . . ?
C1 Cs1 C5 113.35(14) . . ?
O7 Cs2 O11 109.53(11) . . ?
O7 Cs2 O9 108.08(10) . . ?
O11 Cs2 O9 109.31(11) . . ?
O7 Cs2 O12 55.72(11) . . ?
O11 Cs2 O12 54.76(11) . . ?
O9 Cs2 O12 132.54(10) . . ?
O7 Cs2 O10 132.17(10) . . ?
O11 Cs2 O10 55.50(10) . . ?
O9 Cs2 O10 54.67(11) . . ?
O12 Cs2 O10 100.50(11) . . ?
O7 Cs2 O8 54.72(10) . . ?
O11 Cs2 O8 132.11(10) . . ?
O9 Cs2 O8 54.09(10) . . ?
O12 Cs2 O8 100.60(10) . . ?
O10 Cs2 O8 99.09(10) . . ?
O7 Cs2 Br4 96.86(8) . . ?
O11 Cs2 Br4 142.68(7) . . ?
O9 Cs2 Br4 85.80(8) . . ?
O12 Cs2 Br4 135.92(7) . . ?
O10 Cs2 Br4 122.06(8) . . ?
O8 Cs2 Br4 84.64(7) . . ?
O7 Cs2 Br4 145.44(7) . 8_445 ?
O11 Cs2 Br4 79.68(7) . 8_445 ?
O9 Cs2 Br4 99.29(8) . 8_445 ?
O12 Cs2 Br4 117.48(7) . 8_445 ?
O10 Cs2 Br4 81.07(7) . 8_445 ?
O8 Cs2 Br4 141.37(7) . 8_445 ?
Br4 Cs2 Br4 63.988(14) . 8_445 ?
O7 Cs2 C23 39.69(12) . . ?
O11 Cs2 C23 75.31(13) . . ?
O9 Cs2 C23 140.29(13) . . ?
O12 Cs2 C23 22.30(12) . . ?
O10 Cs2 C23 122.55(13) . . ?
O8 Cs2 C23 92.65(12) . . ?
Br4 Cs2 C23 114.90(10) . . ?
Br4 Cs2 C23 120.04(10) 8_445 . ?
O7 Cs2 C19 140.38(13) . . ?
O11 Cs2 C19 39.33(13) . . ?
O9 Cs2 C19 75.02(12) . . ?
O12 Cs2 C19 92.25(13) . . ?
O10 Cs2 C19 22.01(11) . . ?
O8 Cs2 C19 120.86(12) . . ?
Br4 Cs2 C19 122.66(11) . . ?
Br4 Cs2 C19 66.67(10) 8_445 . ?
C23 Cs2 C19 113.98(15) . . ?
O7 Cs2 C22 75.66(13) . . ?
O11 Cs2 C22 39.21(13) . . ?
O9 Cs2 C22 140.59(13) . . ?
O12 Cs2 C22 21.68(12) . . ?
O10 Cs2 C22 92.91(13) . . ?
O8 Cs2 C22 122.06(13) . . ?
Br4 Cs2 C22 133.41(11) . . ?
Br4 Cs2 C22 96.39(11) 8_445 . ?
C23 Cs2 C22 37.24(14) . . ?
C19 Cs2 C22 78.53(15) . . ?
O7 Cs2 C18 139.64(13) . . ?
O11 Cs2 C18 75.37(13) . . ?
O9 Cs2 C18 39.12(13) . . ?
O12 Cs2 C18 122.01(13) . . ?
O10 Cs2 C18 21.68(12) . . ?
O8 Cs2 C18 91.40(12) . . ?
Br4 Cs2 C18 101.36(11) . . ?
Br4 Cs2 C18 74.55(10) 8_445 . ?
C23 Cs2 C18 143.73(14) . . ?
C19 Cs2 C18 37.11(14) . . ?
C22 Cs2 C18 113.96(15) . . ?
Ni1 Br1 Cs1 76.089(14) . . ?
Ni1 Br1 Cs1 75.927(15) . 7_645 ?
Cs1 Br1 Cs1 104.739(14) . 7_645 ?
Ni2 Br4 Cs2 76.488(15) . . ?
Ni2 Br4 Cs2 75.294(14) . 8_445 ?
Cs2 Br4 Cs2 105.838(14) . 8_445 ?
Br2 Ni1 Br2 117.14(4) . 7_645 ?
Br2 Ni1 Br1 108.491(17) . . ?
Br2 Ni1 Br1 108.330(18) 7_645 . ?
Br2 Ni1 Br1 108.328(18) . 7_645 ?
Br2 Ni1 Br1 108.496(17) 7_645 7_645 ?
Br1 Ni1 Br1 105.45(4) . 7_645 ?
Br2 Ni1 Cs1 169.77(3) . . ?
Br2 Ni1 Cs1 73.089(16) 7_645 . ?
Br1 Ni1 Cs1 66.164(16) . . ?
Br1 Ni1 Cs1 66.362(17) 7_645 . ?
Br2 Ni1 Cs1 73.089(15) . 7_645 ?
Br2 Ni1 Cs1 169.77(3) 7_645 7_645 ?
Br1 Ni1 Cs1 66.359(17) . 7_645 ?
Br1 Ni1 Cs1 66.161(16) 7_645 7_645 ?
Cs1 Ni1 Cs1 96.685(18) . 7_645 ?
Br3 Ni2 Br3 116.39(4) . 8_445 ?
Br3 Ni2 Br4 109.405(18) . . ?
Br3 Ni2 Br4 108.144(18) 8_445 . ?
Br3 Ni2 Br4 108.147(18) . 8_445 ?
Br3 Ni2 Br4 109.407(18) 8_445 8_445 ?
Br4 Ni2 Br4 104.72(3) . 8_445 ?
Br3 Ni2 Cs2 72.947(15) . . ?
Br3 Ni2 Cs2 170.55(2) 8_445 . ?
Br4 Ni2 Cs2 65.607(16) . . ?
Br4 Ni2 Cs2 67.035(16) 8_445 . ?
Br3 Ni2 Cs2 170.55(2) . 8_445 ?
Br3 Ni2 Cs2 72.947(15) 8_445 8_445 ?
Br4 Ni2 Cs2 67.033(16) . 8_445 ?
Br4 Ni2 Cs2 65.607(16) 8_445 8_445 ?
Cs2 Ni2 Cs2 97.763(17) . 8_445 ?
Ni2 Br3 Cs2 71.232(18) . . ?
Ni1 Br2 Cs1 71.17(2) . 7_645 ?
C18 O10 C19 113.1(5) . . ?
C18 O10 Cs2 103.2(3) . . ?
C19 O10 Cs2 102.2(3) . . ?
C22 O12 C23 113.1(5) . . ?
C22 O12 Cs2 103.0(3) . . ?
C23 O12 Cs2 100.8(3) . . ?
C12 O1 C1 113.0(5) . . ?
C12 O1 Cs1 102.6(3) . . ?
C1 O1 Cs1 101.2(3) . . ?
C11 O2 C10 113.2(5) . . ?
C11 O2 Cs1 122.0(4) . . ?
C10 O2 Cs1 118.9(3) . . ?
C5 O5 C4 112.4(5) . . ?
C5 O5 Cs1 103.1(3) . . ?
C4 O5 Cs1 103.5(3) . . ?
C9 O3 C8 113.8(5) . . ?
C9 O3 Cs1 101.2(3) . . ?
C8 O3 Cs1 102.8(3) . . ?
C15 O8 C14 112.6(5) . . ?
C15 O8 Cs2 103.2(3) . . ?
C14 O8 Cs2 102.8(3) . . ?
C16 O9 C17 113.1(4) . . ?
C16 O9 Cs2 120.4(3) . . ?
C17 O9 Cs2 119.4(3) . . ?
C2 O6 C3 113.8(4) . . ?
C2 O6 Cs1 119.5(3) . . ?
C3 O6 Cs1 120.3(3) . . ?
C6 O4 C7 113.5(5) . . ?
C6 O4 Cs1 120.0(3) . . ?
C7 O4 Cs1 119.2(4) . . ?
C24 O7 C13 114.3(5) . . ?
C24 O7 Cs2 118.0(3) . . ?
C13 O7 Cs2 120.2(3) . . ?
C20 O11 C21 114.8(5) . . ?
C20 O11 Cs2 118.1(3) . . ?
C21 O11 Cs2 119.9(3) . . ?
O12 C22 C21 109.3(5) . . ?
O12 C22 Cs2 55.3(3) . . ?
C21 C22 Cs2 88.0(3) . . ?
O12 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
Cs2 C22 H22A 160.8 . . ?
O12 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
Cs2 C22 H22B 70.6 . . ?
H22A C22 H22B 108.3 . . ?
O1 C1 C2 109.3(5) . . ?
O1 C1 Cs1 56.8(2) . . ?
C2 C1 Cs1 87.2(3) . . ?
O1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
Cs1 C1 H1A 69.7 . . ?
O1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
Cs1 C1 H1B 161.9 . . ?
H1A C1 H1B 108.3 . . ?
O10 C19 C20 108.4(6) . . ?
O10 C19 Cs2 55.8(2) . . ?
C20 C19 Cs2 86.4(3) . . ?
O10 C19 H19A 110.0 . . ?
C20 C19 H19A 110.0 . . ?
Cs2 C19 H19A 70.9 . . ?
O10 C19 H19B 110.0 . . ?
C20 C19 H19B 110.0 . . ?
Cs2 C19 H19B 162.0 . . ?
H19A C19 H19B 108.4 . . ?
O2 C10 C9 108.8(5) . . ?
O2 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
O2 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O6 C2 C1 109.8(5) . . ?
O6 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
O6 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O8 C15 C16 108.4(5) . . ?
O8 C15 Cs2 55.4(3) . . ?
C16 C15 Cs2 86.6(3) . . ?
O8 C15 H15A 110.0 . . ?
C16 C15 H15A 110.0 . . ?
Cs2 C15 H15A 71.2 . . ?
O8 C15 H15B 110.0 . . ?
C16 C15 H15B 110.0 . . ?
Cs2 C15 H15B 161.7 . . ?
H15A C15 H15B 108.4 . . ?
O10 C18 C17 108.2(5) . . ?
O10 C18 Cs2 55.1(2) . . ?
C17 C18 Cs2 87.6(3) . . ?
O10 C18 H18A 110.1 . . ?
C17 C18 H18A 110.1 . . ?
Cs2 C18 H18A 160.8 . . ?
O10 C18 H18B 110.1 . . ?
C17 C18 H18B 110.1 . . ?
Cs2 C18 H18B 70.7 . . ?
H18A C18 H18B 108.4 . . ?
O8 C14 C13 108.3(6) . . ?
O8 C14 Cs2 55.6(3) . . ?
C13 C14 Cs2 85.8(3) . . ?
O8 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
Cs2 C14 H14A 162.3 . . ?
O8 C14 H14B 110.0 . . ?
C13 C14 H14B 110.0 . . ?
Cs2 C14 H14B 71.6 . . ?
H14A C14 H14B 108.4 . . ?
O5 C5 C6 108.4(5) . . ?
O5 C5 Cs1 55.2(3) . . ?
C6 C5 Cs1 87.0(3) . . ?
O5 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 . . ?
Cs1 C5 H5A 71.1 . . ?
O5 C5 H5B 110.0 . . ?
C6 C5 H5B 110.0 . . ?
Cs1 C5 H5B 161.3 . . ?
H5A C5 H5B 108.4 . . ?
O1 C12 C11 109.5(5) . . ?
O1 C12 Cs1 55.8(2) . . ?
C11 C12 Cs1 86.8(3) . . ?
O1 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
Cs1 C12 H12A 161.9 . . ?
O1 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
Cs1 C12 H12B 71.1 . . ?
H12A C12 H12B 108.2 . . ?
O12 C23 C24 108.9(5) . . ?
O12 C23 Cs2 56.9(2) . . ?
C24 C23 Cs2 87.1(3) . . ?
O12 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
Cs2 C23 H23A 69.4 . . ?
O12 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
Cs2 C23 H23B 162.0 . . ?
H23A C23 H23B 108.3 . . ?
O3 C9 C10 109.9(6) . . ?
O3 C9 Cs1 56.9(2) . . ?
C10 C9 Cs1 87.5(3) . . ?
O3 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
Cs1 C9 H9A 69.6 . . ?
O3 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
Cs1 C9 H9B 161.8 . . ?
H9A C9 H9B 108.2 . . ?
O11 C20 C19 109.6(5) . . ?
O11 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
O11 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
O3 C8 C7 109.5(6) . . ?
O3 C8 Cs1 55.6(2) . . ?
C7 C8 Cs1 87.4(3) . . ?
O3 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
Cs1 C8 H8A 161.3 . . ?
O3 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
Cs1 C8 H8B 70.9 . . ?
H8A C8 H8B 108.2 . . ?
O5 C4 C3 108.1(5) . . ?
O5 C4 Cs1 54.7(3) . . ?
C3 C4 Cs1 86.4(3) . . ?
O5 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
Cs1 C4 H4A 161.4 . . ?
O5 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
Cs1 C4 H4B 71.9 . . ?
H4A C4 H4B 108.4 . . ?
O9 C16 C15 109.1(5) . . ?
O9 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
O9 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
O4 C6 C5 108.7(5) . . ?
O4 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
O4 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.3 . . ?
O7 C24 C23 109.7(5) . . ?
O7 C24 Cs2 43.2(3) . . ?
C23 C24 Cs2 70.8(3) . . ?
O7 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
Cs2 C24 H24A 106.7 . . ?
O7 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
Cs2 C24 H24B 142.2 . . ?
H24A C24 H24B 108.2 . . ?
O7 C13 C14 108.8(5) . . ?
O7 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
O7 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
O4 C7 C8 108.8(5) . . ?
O4 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
O4 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O11 C21 C22 108.0(5) . . ?
O11 C21 H21A 110.1 . . ?
C22 C21 H21A 110.1 . . ?
O11 C21 H21B 110.1 . . ?
C22 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
O2 C11 C12 107.8(5) . . ?
O2 C11 H11A 110.1 . . ?
C12 C11 H11A 110.1 . . ?
O2 C11 H11B 110.1 . . ?
C12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.5 . . ?
O9 C17 C18 108.1(5) . . ?
O9 C17 H17A 110.1 . . ?
C18 C17 H17A 110.1 . . ?
O9 C17 H17B 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
O6 C3 C4 108.2(5) . . ?
O6 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
O6 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?

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
C23 O12 C22 C21 178.8(5) . . . . ?
Cs2 O12 C22 C21 -73.3(5) . . . . ?
C23 O12 C22 Cs2 -107.9(4) . . . . ?
C12 O1 C1 C2 -177.9(5) . . . . ?
Cs1 O1 C1 C2 73.1(4) . . . . ?
C12 O1 C1 Cs1 109.0(4) . . . . ?
C18 O10 C19 C20 -177.5(4) . . . . ?
Cs2 O10 C19 C20 72.2(4) . . . . ?
C18 O10 C19 Cs2 110.3(4) . . . . ?
C11 O2 C10 C9 178.9(5) . . . . ?
Cs1 O2 C10 C9 25.4(7) . . . . ?
C3 O6 C2 C1 176.8(5) . . . . ?
Cs1 O6 C2 C1 24.7(6) . . . . ?
O1 C1 C2 O6 -70.6(6) . . . . ?
Cs1 C1 C2 O6 -17.3(5) . . . . ?
C14 O8 C15 C16 -177.7(5) . . . . ?
Cs2 O8 C15 C16 72.2(5) . . . . ?
C14 O8 C15 Cs2 110.2(4) . . . . ?
C19 O10 C18 C17 176.9(4) . . . . ?
Cs2 O10 C18 C17 -73.5(5) . . . . ?
C19 O10 C18 Cs2 -109.6(4) . . . . ?
C15 O8 C14 C13 178.2(5) . . . . ?
Cs2 O8 C14 C13 -71.4(5) . . . . ?
C15 O8 C14 Cs2 -110.4(4) . . . . ?
C4 O5 C5 C6 -176.6(5) . . . . ?
Cs1 O5 C5 C6 72.6(5) . . . . ?
C4 O5 C5 Cs1 110.8(4) . . . . ?
C1 O1 C12 C11 -180.0(5) . . . . ?
Cs1 O1 C12 C11 -71.8(5) . . . . ?
C1 O1 C12 Cs1 -108.2(4) . . . . ?
C22 O12 C23 C24 -177.3(5) . . . . ?
Cs2 O12 C23 C24 73.4(4) . . . . ?
C22 O12 C23 Cs2 109.3(4) . . . . ?
C8 O3 C9 C10 -177.4(5) . . . . ?
Cs1 O3 C9 C10 73.1(5) . . . . ?
C8 O3 C9 Cs1 109.5(4) . . . . ?
O2 C10 C9 O3 -71.4(6) . . . . ?
O2 C10 C9 Cs1 -18.0(5) . . . . ?
C21 O11 C20 C19 179.8(5) . . . . ?
Cs2 O11 C20 C19 29.6(6) . . . . ?
O10 C19 C20 O11 -73.1(6) . . . . ?
Cs2 C19 C20 O11 -21.0(5) . . . . ?
C9 O3 C8 C7 179.0(5) . . . . ?
Cs1 O3 C8 C7 -72.5(5) . . . . ?
C9 O3 C8 Cs1 -108.5(4) . . . . ?
C5 O5 C4 C3 177.6(5) . . . . ?
Cs1 O5 C4 C3 -71.9(5) . . . . ?
C5 O5 C4 Cs1 -110.5(4) . . . . ?
C17 O9 C16 C15 177.4(5) . . . . ?
Cs2 O9 C16 C15 26.9(7) . . . . ?
O8 C15 C16 O9 -70.3(7) . . . . ?
Cs2 C15 C16 O9 -18.5(5) . . . . ?
C7 O4 C6 C5 177.5(5) . . . . ?
Cs1 O4 C6 C5 27.5(7) . . . . ?
O5 C5 C6 O4 -70.8(6) . . . . ?
Cs1 C5 C6 O4 -19.1(5) . . . . ?
C13 O7 C24 C23 176.9(5) . . . . ?
Cs2 O7 C24 C23 26.9(7) . . . . ?
C13 O7 C24 Cs2 150.0(6) . . . . ?
O12 C23 C24 O7 -72.7(6) . . . . ?
Cs2 C23 C24 O7 -19.2(5) . . . . ?
O12 C23 C24 Cs2 -53.5(3) . . . . ?
C24 O7 C13 C14 -178.8(5) . . . . ?
Cs2 O7 C13 C14 -29.5(7) . . . . ?
O8 C14 C13 O7 71.7(6) . . . . ?
Cs2 C14 C13 O7 20.0(5) . . . . ?
C6 O4 C7 C8 -177.4(5) . . . . ?
Cs1 O4 C7 C8 -27.2(7) . . . . ?
O3 C8 C7 O4 71.1(7) . . . . ?
Cs1 C8 C7 O4 19.1(5) . . . . ?
C20 O11 C21 C22 -175.3(5) . . . . ?
Cs2 O11 C21 C22 -25.7(6) . . . . ?
O12 C22 C21 O11 69.9(6) . . . . ?
Cs2 C22 C21 O11 17.9(4) . . . . ?
C10 O2 C11 C12 -177.9(5) . . . . ?
Cs1 O2 C11 C12 -25.3(6) . . . . ?
O1 C12 C11 O2 68.9(6) . . . . ?
Cs1 C12 C11 O2 17.0(4) . . . . ?
C16 O9 C17 C18 -178.5(5) . . . . ?
Cs2 O9 C17 C18 -27.6(6) . . . . ?
O10 C18 C17 O9 71.2(6) . . . . ?
Cs2 C18 C17 O9 19.4(5) . . . . ?
C2 O6 C3 C4 179.7(5) . . . . ?
Cs1 O6 C3 C4 -28.5(6) . . . . ?
O5 C4 C3 O6 70.5(6) . . . . ?
Cs1 C4 C3 O6 19.5(4) . . . . ?

_refine_diff_density_max         0.908
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.092




