# 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_chwi1157_a
_database_code_depnum_ccdc_archive 'CCDC 2378723'
loop_
_audit_author_name
_audit_author_address
'Soheil Mahmoudi'
;University of Vienna
Austria
;
_audit_update_record             
;
2024-08-29 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_vrf_RINTA01_chwi1157_a          
;PROBLEM: The value of Rint is greater than 0.18
RESPONSE: here are various reasons why Rint is so high with electron diffraction
 
data. One reasons poor scattering factor approximations paired with 
inappropriate calculation of Fcalc.
;
_vrf_PLAT414_chwi1157_a          
;PROBLEM: Short Intra D-H..H-X       H12      ..H21B     .       1.80 Ang.  
RESPONSE: Hydrogen atoms are often positioned based on idealized geometries or 
riding models in crystallography. If the hydrogen positions are not refined, the
 calculated distances might not be accurate, leading to false alerts.
;
_vrf_PLAT084_chwi1157_a          
;PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.46 Report
RESPONSE: here are various reasons why wR2 is so high with electron diffraction 
data. One reasons poor scattering factor approximations paired with 
inappropriate calculation of Fcalc.
;
_vrf_PLAT082_chwi1157_a          
;PROBLEM: High R1 Value ..................................       0.20 Report
RESPONSE: here are various reasons why R1 is so high with electron diffraction 
data. One reasons poor scattering factor approximations paired with 
inappropriate calculation of Fcalc.
;
_vrf_PLAT020_chwi1157_a          
;PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.217 Report
RESPONSE: here are various reasons why Rint is so high with electron diffraction
 
data. One reasons poor scattering factor approximations paired with 
inappropriate calculation of Fcalc.
;
_diffrn_detector_dtime           20
_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C25 H25 Cl2 N5 Si Zn'
_chemical_formula_moiety         ?
_chemical_formula_weight         559.86
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.2600(14)
_cell_length_b                   12.210(2)
_cell_length_c                   15.930(3)
_cell_angle_alpha                72.75(3)
_cell_angle_beta                 81.99(3)
_cell_angle_gamma                85.37(3)
_cell_volume                     1334.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    27339
_cell_measurement_theta_min      0.048
_cell_measurement_theta_max      0.921
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             217
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Kabsch (2010) DOI 10.1107/S0907444909047374'
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      294(2)
_diffrn_ambient_environment      vacuum
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.02508
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          electron
_diffrn_source                   'tansmission electron microscope, LaB6'
_diffrn_source_type              'JEOL JEM2100Plus'
_diffrn_source_voltage           200
_diffrn_source_current           ?
_diffrn_detector                 'hybrid pixel area detector'
_diffrn_detector_type            SINGLA
_diffrn_detector_area_resol_mean 13.333
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'single axis tomography holder'
_diffrn_measurement_method       'profile fitting'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            41274
_diffrn_reflns_av_unetI/netI     0.1433
_diffrn_reflns_av_R_equivalents  0.2171
_diffrn_reflns_theta_min         0.048
_diffrn_reflns_theta_max         0.921
_diffrn_reflns_theta_full        0.862
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.940
_reflns_number_total             5548
_reflns_number_gt                3262
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'XDS VERSION Apr 30, 2023  BUILT=20230630'
_computing_cell_refinement       'XDS VERSION Apr 30, 2023  BUILT=20230630'
_computing_data_reduction        'XDS VERSION Apr 30, 2023  BUILT=20230630'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL-2018/3
_computing_molecular_graphics    
'  SHELXLE (Huebschle et al., 2011)  PLATON (Spek, 2009)'
_computing_publication_material  ?
_refine_special_details          
" electron scattering factors derived from Peng (1999)'"
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         5548
_refine_ls_number_parameters     310
_refine_ls_number_restraints     534
_refine_ls_R_factor_all          0.2500
_refine_ls_R_factor_gt           0.2068
_refine_ls_wR_factor_ref         0.4689
_refine_ls_wR_factor_gt          0.4475
_refine_ls_goodness_of_fit_ref   1.416
_refine_ls_restrained_S_all      1.382
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Zn1 Zn 0.7760(3) 0.4271(2) 0.37238(17) 0.0464(7) Uani 1 1 d . . . . .
Cl1 Cl 0.5280(5) 0.3613(4) 0.3322(3) 0.0595(12) Uani 1 1 d . . . . .
Cl2 Cl 1.0534(5) 0.3606(4) 0.3183(3) 0.0649(14) Uani 1 1 d . . . . .
Si1 Si 0.6685(12) 0.2573(6) 1.0860(4) 0.092(2) Uani 1 1 d . U . . .
N5 N 0.7513(10) 0.3290(7) 0.5164(5) 0.0493(15) Uani 1 1 d . U . . .
N7 N 0.7299(10) 0.3968(7) 0.7295(5) 0.0495(16) Uani 1 1 d . U . . .
H7 H 0.734908 0.482116 0.719865 0.059 Uiso 1 1 calc R U . . .
N12 N 0.7551(9) 0.5133(7) 0.5333(5) 0.0475(15) Uani 1 1 d . U . . .
H12 H 0.753281 0.566542 0.571264 0.057 Uiso 1 1 calc R U . . .
N13 N 0.7630(9) 0.5511(7) 0.4444(4) 0.0446(14) Uani 1 1 d . U . . .
N16 N 0.7746(12) 0.6021(8) 0.2719(5) 0.0602(18) Uani 1 1 d . U . . .
C1 C 0.7265(14) 0.0298(9) 0.6770(7) 0.070(2) Uani 1 1 d . U . . .
H1 H 0.715763 -0.012742 0.747280 0.083 Uiso 1 1 calc R U . . .
C2 C 0.7365(16) -0.0353(11) 0.6154(8) 0.082(2) Uani 1 1 d . U . . .
H2 H 0.733249 -0.127773 0.637782 0.099 Uiso 1 1 calc R U . . .
C3 C 0.7502(15) 0.0226(9) 0.5271(8) 0.076(2) Uani 1 1 d . U . . .
H3 H 0.755352 -0.027555 0.481210 0.091 Uiso 1 1 calc R U . . .
C4 C 0.7581(13) 0.1417(9) 0.4917(7) 0.065(2) Uani 1 1 d . U . . .
H4 H 0.772961 0.181475 0.421027 0.078 Uiso 1 1 calc R U . . .
C4A C 0.7460(11) 0.2089(8) 0.5516(6) 0.0485(16) Uani 1 1 d . U . . .
C6 C 0.7494(10) 0.3927(7) 0.5689(5) 0.0443(15) Uani 1 1 d . U . . .
C6A C 0.7357(10) 0.3450(7) 0.6637(5) 0.0443(15) Uani 1 1 d . U . . .
C8 C 0.7062(13) 0.3327(8) 0.8950(5) 0.061(2) Uani 1 1 d . U . . .
H8 H 0.713709 0.417798 0.901477 0.073 Uiso 1 1 calc R U . . .
C7A C 0.7163(12) 0.3159(8) 0.8096(5) 0.0510(17) Uani 1 1 d . U . . .
C9 C 0.6862(15) 0.2359(9) 0.9719(6) 0.068(2) Uani 1 1 d . U . . .
C10 C 0.6803(14) 0.1275(9) 0.9594(6) 0.065(2) Uani 1 1 d . U . . .
H10 H 0.666032 0.054087 1.017493 0.078 Uiso 1 1 calc R U . . .
C11 C 0.6918(13) 0.1080(9) 0.8753(5) 0.061(2) Uani 1 1 d . U . . .
H11 H 0.687778 0.022195 0.869896 0.074 Uiso 1 1 calc R U . . .
C11A C 0.7092(11) 0.2058(8) 0.7969(5) 0.0486(16) Uani 1 1 d . U . . .
C11B C 0.7247(10) 0.2225(7) 0.7039(5) 0.0451(15) Uani 1 1 d . U . . .
C11C C 0.7307(11) 0.1518(8) 0.6447(6) 0.0524(17) Uani 1 1 d . U . . .
C14 C 0.7654(10) 0.6630(7) 0.4034(5) 0.0441(15) Uani 1 1 d . U . . .
C15 C 0.7760(11) 0.6901(8) 0.3049(5) 0.0502(16) Uani 1 1 d . U . . .
C17 C 0.7819(16) 0.6185(10) 0.1838(6) 0.075(2) Uani 1 1 d . U . . .
H17 H 0.773828 0.545683 0.159333 0.090 Uiso 1 1 calc R U . . .
C18 C 0.7994(17) 0.7265(11) 0.1248(7) 0.082(3) Uani 1 1 d . U . . .
H18 H 0.806128 0.737561 0.054614 0.099 Uiso 1 1 calc R U . . .
C19 C 0.8084(16) 0.8209(11) 0.1550(6) 0.077(2) Uani 1 1 d . U . . .
H19 H 0.828753 0.905628 0.109551 0.092 Uiso 1 1 calc R U . . .
C20 C 0.7903(14) 0.8026(10) 0.2455(6) 0.068(2) Uani 1 1 d . U . . .
H20 H 0.787031 0.875021 0.271558 0.082 Uiso 1 1 calc R U . . .
C21 C 0.7613(11) 0.7536(7) 0.4474(5) 0.0473(19) Uani 1 1 d . U . . .
H21A H 0.764473 0.834971 0.399242 0.071 Uiso 1 1 calc R U . . .
H21B H 0.637811 0.749111 0.492298 0.071 Uiso 1 1 calc R U . . .
H21C H 0.878638 0.741958 0.482466 0.071 Uiso 1 1 calc R U . . .
C22 C 0.809(3) 0.3745(16) 1.0815(11) 0.152(5) Uani 1 1 d . U . . .
H22A H 0.938098 0.368527 1.042375 0.228 Uiso 1 1 calc R U . . .
H22B H 0.833542 0.370374 1.146510 0.228 Uiso 1 1 calc R U . . .
H22C H 0.738563 0.453463 1.053107 0.228 Uiso 1 1 calc R U . . .
C23 C 0.739(2) 0.1282(15) 1.1703(9) 0.121(5) Uani 1 1 d . U . . .
H23A H 0.638933 0.065084 1.182905 0.182 Uiso 1 1 calc R U . . .
H23B H 0.749510 0.149046 1.229507 0.182 Uiso 1 1 calc R U . . .
H23C H 0.870391 0.095922 1.147307 0.182 Uiso 1 1 calc R U . . .
C24 C 0.401(3) 0.2877(18) 1.1220(11) 0.152(6) Uani 1 1 d . U . . .
H24A H 0.336216 0.331974 1.065160 0.229 Uiso 1 1 calc R U . . .
H24B H 0.388647 0.338642 1.166219 0.229 Uiso 1 1 calc R U . . .
H24C H 0.336514 0.208845 1.153835 0.229 Uiso 1 1 calc R U . . .


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
Zn1 N13 2.144(7) . ?
Zn1 N5 2.240(8) . ?
Zn1 N16 2.258(10) . ?
Zn1 Cl2 2.264(4) . ?
Zn1 Cl1 2.271(4) . ?
Si1 C22 1.803(17) . ?
Si1 C23 1.832(16) . ?
Si1 C9 1.896(9) . ?
Si1 C24 1.98(2) . ?
N5 C6 1.299(9) . ?
N5 C4A 1.407(12) . ?
N7 C7A 1.360(12) . ?
N7 C6A 1.370(8) . ?
N7 H7 1.0100 . ?
N12 N13 1.347(10) . ?
N12 C6 1.414(11) . ?
N12 H12 1.0100 . ?
N13 C14 1.328(11) . ?
N16 C15 1.329(11) . ?
N16 C17 1.352(11) . ?
C1 C11C 1.425(13) . ?
C1 C2 1.427(13) . ?
C1 H1 1.0800 . ?
C2 C3 1.367(16) . ?
C2 H2 1.0800 . ?
C3 C4 1.398(14) . ?
C3 H3 1.0800 . ?
C4 C4A 1.421(10) . ?
C4 H4 1.0800 . ?
C4A C11C 1.432(13) . ?
C6 C6A 1.440(11) . ?
C6A C11B 1.447(12) . ?
C8 C7A 1.426(10) . ?
C8 C9 1.428(14) . ?
C8 H8 1.0800 . ?
C7A C11A 1.423(11) . ?
C9 C10 1.401(13) . ?
C10 C11 1.419(11) . ?
C10 H10 1.0800 . ?
C11 C11A 1.448(13) . ?
C11 H11 1.0800 . ?
C11A C11B 1.425(10) . ?
C11B C11C 1.449(9) . ?
C14 C21 1.472(9) . ?
C14 C15 1.497(11) . ?
C15 C20 1.421(14) . ?
C17 C18 1.378(16) . ?
C17 H17 1.0800 . ?
C18 C19 1.383(16) . ?
C18 H18 1.0800 . ?
C19 C20 1.381(13) . ?
C19 H19 1.0800 . ?
C20 H20 1.0800 . ?
C21 H21A 1.0600 . ?
C21 H21B 1.0600 . ?
C21 H21C 1.0600 . ?
C22 H22A 1.0601 . ?
C22 H22B 1.0601 . ?
C22 H22C 1.0601 . ?
C23 H23A 1.0601 . ?
C23 H23B 1.0601 . ?
C23 H23C 1.0601 . ?
C24 H24A 1.0601 . ?
C24 H24B 1.0601 . ?
C24 H24C 1.0601 . ?

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
N13 Zn1 N5 73.2(3) . . ?
N13 Zn1 N16 73.0(3) . . ?
N5 Zn1 N16 146.1(3) . . ?
N13 Zn1 Cl2 120.8(2) . . ?
N5 Zn1 Cl2 102.8(2) . . ?
N16 Zn1 Cl2 97.1(3) . . ?
N13 Zn1 Cl1 125.6(2) . . ?
N5 Zn1 Cl1 99.9(2) . . ?
N16 Zn1 Cl1 96.8(3) . . ?
Cl2 Zn1 Cl1 113.38(16) . . ?
C22 Si1 C23 109.6(10) . . ?
C22 Si1 C9 109.5(7) . . ?
C23 Si1 C9 112.9(7) . . ?
C22 Si1 C24 112.1(10) . . ?
C23 Si1 C24 105.9(9) . . ?
C9 Si1 C24 106.8(7) . . ?
C6 N5 C4A 119.9(8) . . ?
C6 N5 Zn1 114.1(7) . . ?
C4A N5 Zn1 126.0(5) . . ?
C7A N7 C6A 109.7(7) . . ?
C7A N7 H7 125.1 . . ?
C6A N7 H7 125.1 . . ?
N13 N12 C6 114.4(6) . . ?
N13 N12 H12 122.8 . . ?
C6 N12 H12 122.8 . . ?
C14 N13 N12 120.0(6) . . ?
C14 N13 Zn1 121.6(5) . . ?
N12 N13 Zn1 118.5(6) . . ?
C15 N16 C17 121.2(9) . . ?
C15 N16 Zn1 115.2(6) . . ?
C17 N16 Zn1 123.6(7) . . ?
C11C C1 C2 119.2(10) . . ?
C11C C1 H1 120.4 . . ?
C2 C1 H1 120.4 . . ?
C3 C2 C1 118.2(12) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 125.1(9) . . ?
C2 C3 H3 117.5 . . ?
C4 C3 H3 117.5 . . ?
C3 C4 C4A 118.0(9) . . ?
C3 C4 H4 121.0 . . ?
C4A C4 H4 121.0 . . ?
N5 C4A C4 118.2(8) . . ?
N5 C4A C11C 123.0(6) . . ?
C4 C4A C11C 118.8(9) . . ?
N5 C6 N12 119.7(7) . . ?
N5 C6 C6A 122.2(9) . . ?
N12 C6 C6A 118.1(6) . . ?
N7 C6A C6 131.0(8) . . ?
N7 C6A C11B 108.5(7) . . ?
C6 C6A C11B 120.5(6) . . ?
C7A C8 C9 119.3(8) . . ?
C7A C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
N7 C7A C11A 109.1(6) . . ?
N7 C7A C8 128.0(8) . . ?
C11A C7A C8 122.9(8) . . ?
C10 C9 C8 117.8(8) . . ?
C10 C9 Si1 122.4(8) . . ?
C8 C9 Si1 119.8(7) . . ?
C9 C10 C11 124.2(9) . . ?
C9 C10 H10 117.9 . . ?
C11 C10 H10 117.9 . . ?
C10 C11 C11A 118.5(8) . . ?
C10 C11 H11 120.7 . . ?
C11A C11 H11 120.7 . . ?
C7A C11A C11B 107.0(8) . . ?
C7A C11A C11 117.3(7) . . ?
C11B C11A C11 135.6(7) . . ?
C11A C11B C6A 105.6(6) . . ?
C11A C11B C11C 137.4(8) . . ?
C6A C11B C11C 117.0(7) . . ?
C1 C11C C4A 120.8(7) . . ?
C1 C11C C11B 121.8(8) . . ?
C4A C11C C11B 117.5(8) . . ?
N13 C14 C21 125.1(7) . . ?
N13 C14 C15 113.0(6) . . ?
C21 C14 C15 121.8(8) . . ?
N16 C15 C20 118.8(8) . . ?
N16 C15 C14 117.0(8) . . ?
C20 C15 C14 124.2(7) . . ?
N16 C17 C18 121.1(9) . . ?
N16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C19 120.3(9) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 117.4(12) . . ?
C20 C19 H19 121.3 . . ?
C18 C19 H19 121.3 . . ?
C19 C20 C15 121.1(10) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
C14 C21 H21A 109.5 . . ?
C14 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C14 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C6 N12 N13 C14 178.8(6) . . . . ?
C6 N12 N13 Zn1 -2.2(8) . . . . ?
C11C C1 C2 C3 0.1(15) . . . . ?
C1 C2 C3 C4 1.0(17) . . . . ?
C2 C3 C4 C4A -1.8(16) . . . . ?
C6 N5 C4A C4 -176.8(8) . . . . ?
Zn1 N5 C4A C4 0.3(10) . . . . ?
C6 N5 C4A C11C 2.6(12) . . . . ?
Zn1 N5 C4A C11C 179.7(6) . . . . ?
C3 C4 C4A N5 -179.1(8) . . . . ?
C3 C4 C4A C11C 1.4(12) . . . . ?
C4A N5 C6 N12 179.9(7) . . . . ?
Zn1 N5 C6 N12 2.5(9) . . . . ?
C4A N5 C6 C6A -2.1(11) . . . . ?
Zn1 N5 C6 C6A -179.6(6) . . . . ?
N13 N12 C6 N5 -0.3(10) . . . . ?
N13 N12 C6 C6A -178.3(7) . . . . ?
C7A N7 C6A C6 179.9(8) . . . . ?
C7A N7 C6A C11B 0.1(9) . . . . ?
N5 C6 C6A N7 -179.3(8) . . . . ?
N12 C6 C6A N7 -1.3(12) . . . . ?
N5 C6 C6A C11B 0.5(11) . . . . ?
N12 C6 C6A C11B 178.4(6) . . . . ?
C6A N7 C7A C11A -1.1(9) . . . . ?
C6A N7 C7A C8 -179.9(8) . . . . ?
C9 C8 C7A N7 178.0(9) . . . . ?
C9 C8 C7A C11A -0.7(14) . . . . ?
C7A C8 C9 C10 1.0(14) . . . . ?
C7A C8 C9 Si1 -179.0(8) . . . . ?
C22 Si1 C9 C10 146.2(11) . . . . ?
C23 Si1 C9 C10 23.8(13) . . . . ?
C24 Si1 C9 C10 -92.2(12) . . . . ?
C22 Si1 C9 C8 -33.8(13) . . . . ?
C23 Si1 C9 C8 -156.2(10) . . . . ?
C24 Si1 C9 C8 87.8(11) . . . . ?
C8 C9 C10 C11 -0.4(16) . . . . ?
Si1 C9 C10 C11 179.6(8) . . . . ?
C9 C10 C11 C11A -0.6(15) . . . . ?
N7 C7A C11A C11B 1.7(9) . . . . ?
C8 C7A C11A C11B -179.5(8) . . . . ?
N7 C7A C11A C11 -179.1(7) . . . . ?
C8 C7A C11A C11 -0.3(12) . . . . ?
C10 C11 C11A C7A 0.9(12) . . . . ?
C10 C11 C11A C11B 179.8(9) . . . . ?
C7A C11A C11B C6A -1.5(8) . . . . ?
C11 C11A C11B C6A 179.5(9) . . . . ?
C7A C11A C11B C11C 178.8(9) . . . . ?
C11 C11A C11B C11C -0.2(17) . . . . ?
N7 C6A C11B C11A 0.9(8) . . . . ?
C6 C6A C11B C11A -179.0(7) . . . . ?
N7 C6A C11B C11C -179.4(7) . . . . ?
C6 C6A C11B C11C 0.8(10) . . . . ?
C2 C1 C11C C4A -0.4(13) . . . . ?
C2 C1 C11C C11B -178.8(9) . . . . ?
N5 C4A C11C C1 -179.8(8) . . . . ?
C4 C4A C11C C1 -0.4(12) . . . . ?
N5 C4A C11C C11B -1.3(12) . . . . ?
C4 C4A C11C C11B 178.1(7) . . . . ?
C11A C11B C11C C1 -2.2(14) . . . . ?
C6A C11B C11C C1 178.1(8) . . . . ?
C11A C11B C11C C4A 179.3(9) . . . . ?
C6A C11B C11C C4A -0.3(10) . . . . ?
N12 N13 C14 C21 0.4(11) . . . . ?
Zn1 N13 C14 C21 -178.5(6) . . . . ?
N12 N13 C14 C15 179.5(6) . . . . ?
Zn1 N13 C14 C15 0.5(8) . . . . ?
C17 N16 C15 C20 -1.7(13) . . . . ?
Zn1 N16 C15 C20 175.0(6) . . . . ?
C17 N16 C15 C14 179.3(8) . . . . ?
Zn1 N16 C15 C14 -4.0(10) . . . . ?
N13 C14 C15 N16 2.4(10) . . . . ?
C21 C14 C15 N16 -178.5(7) . . . . ?
N13 C14 C15 C20 -176.5(7) . . . . ?
C21 C14 C15 C20 2.6(12) . . . . ?
C15 N16 C17 C18 3.0(16) . . . . ?
Zn1 N16 C17 C18 -173.5(8) . . . . ?
N16 C17 C18 C19 -0.5(17) . . . . ?
C17 C18 C19 C20 -3.0(17) . . . . ?
C18 C19 C20 C15 4.2(15) . . . . ?
N16 C15 C20 C19 -2.0(14) . . . . ?
C14 C15 C20 C19 176.9(9) . . . . ?

####################################################################### 
# 
# 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_RINO6_a
_database_code_depnum_ccdc_archive 'CCDC 2378782'
loop_
_audit_author_name
_audit_author_address
'Soheil Mahmoudi'
;University of Vienna
Austria
;
_audit_update_record             
;
2024-08-29 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_STOE_evaluation_LANA_table      
;----------------------------------------------------------------------------
2Theta           7.5   12.9   18.3   23.7   29.1   34.5   39.9   45.3   50.7
#----------------------------------------------------------------------------
<Resolution>    4.85   3.05   2.20   1.73   1.42   1.20   1.04   0.92   0.83
N(total)         605   2129   4437   6144   4869   5283   5696   6090   5392
<Redundancy>     8.5   13.3   15.7   14.1    7.6    6.2    5.3    4.6    3.9
Complet. [%%]   100.0  100.0  100.0  100.0  100.0  100.0  100.0   99.9   99.7
<I/sigma>       30.1   33.2   20.4   15.1    7.0    4.6    2.9    1.6    0.9
R(int)         0.174  0.107  0.110  0.109  0.117  0.139  0.176  0.234  0.335
#----------------------------------------------------------------------------
;
_STOE_evaluation_LANA_mean_redundancy 6.4
_STOE_evaluation_LANA_completeness 99.9
_STOE_evaluation_LANA_number_refls_written 37697
_STOE_evaluation_LANA_number_refls_unique 5890
_STOE_evaluation_LANA_number_refls_after_OR 37697
_STOE_evaluation_LANA_number_refls_outliers 2948
_STOE_evaluation_LANA_number_refls_total 40645
_STOE_evaluation_LANA_max_2theta_desired 52.8
_STOE_evaluation_LANA_max_2theta_available 61.7
_STOE_evaluation_LANA_OR_c4      1.0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c1      0.050
_STOE_evaluation_LANA_BOS_l_odd_max 3
_STOE_evaluation_LANA_BOS_l_even_max 6
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_integration_EMS 0.030
_STOE_evaluation_integration_B   1.0
_STOE_evaluation_integration_A   11.5
_STOE_measurement_total_exposure_time '8.5 h'
_STOE_measurement_mean_exposure_per_frame '15.0 s'
_STOE_measurement_max_exposure_per_frame '15.0 s'
_STOE_measurement_min_exposure_per_frame '15.0 s'
_STOE_measurement_total_frame_number 2043
_STOE_measurement_total_run_number 26
_STOE_measurement_tube_power     '49.8 W'
_STOE_measurement_identifier     RINO6
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_size_y            '3.8 cm'
_STOE_detector_size_x            '7.7 cm'
_diffrn_source_power             0.050
_audit_contact_author            'J. Richter'
_audit_creation_date             2023-04-26
_audit_creation_method           
;FinalCif V136 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C25 H25 Cl2 Cu N5 Si'
_chemical_formula_moiety         ?
_chemical_formula_weight         558.03
_chemical_melting_point          ?
_symmetry_cell_setting           monoclinic
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.1421(7)
_cell_length_b                   14.3009(7)
_cell_length_c                   14.7259(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.735(5)
_cell_angle_gamma                90
_cell_volume                     2758.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    32540
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      28.91
_exptl_crystal_description       'thin square plate'
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.020
_exptl_crystal_size_rad          0.600
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0004
_exptl_absorpt_correction_T_max  0.7941
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.979
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100
_diffrn_ambient_environment      ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Axo Mo'
_diffrn_source_type              ?
_diffrn_source_voltage           60
_diffrn_source_current           0.830
_diffrn_detector                 'EIGER2 500K'
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 13.33
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_measurement_details      ' 2043 frames, detector distance = 40 mm'
_diffrn_reflns_number            34173
_diffrn_reflns_av_unetI/netI     0.1315
_diffrn_reflns_av_R_equivalents  0.1313
_diffrn_reflns_theta_min         2.776
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5633
_reflns_number_gt                3151
_reflns_threshold_expression     I>4u(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_d_resolution_high        0.799
_reflns_d_resolution_low         7.338
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              -16
_reflns_limit_k_max              17
_reflns_limit_l_min              -18
_reflns_limit_l_max              18
_reflns_special_details          'reflections have not been merged'
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_reduction        
'  X-Area Integrate 2.5.3.0 (STOE, 2021)  X-Area LANA 2.7.5.0 (STOE, 2022)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL-2018/3
_computing_molecular_graphics    ?
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_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)+(0.1744P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5633
_refine_ls_number_parameters     501
_refine_ls_number_restraints     2726
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0854
_refine_ls_wR_factor_ref         0.2770
_refine_ls_wR_factor_gt          0.2433
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      0.894
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.328
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Si Si 0.0817 0.0704 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Cu1 Cu 0.60422(6) 0.47949(6) 0.68400(6) 0.0187(3) Uani 1 1 d . . . . .
Cl2 Cl 0.64767(14) 0.42611(12) 0.82570(12) 0.0238(5) Uani 1 1 d . . . . .
Cl1 Cl 0.75039(13) 0.45705(13) 0.59333(13) 0.0268(5) Uani 1 1 d . . . . .
N16_1 N 0.6375(4) 0.6153(4) 0.7121(4) 0.0208(11) Uani 1 1 d D U . . .
N13_1 N 0.4865(4) 0.5455(3) 0.6199(4) 0.0180(11) Uani 1 1 d D U . . .
N12_1 N 0.4133(4) 0.4880(4) 0.5791(4) 0.0201(11) Uani 1 1 d D U . . .
H12_1^a H 0.354858 0.508469 0.552958 0.024 Uiso 1 1 calc DR U . A 1
C15_1 C 0.5676(4) 0.6768(4) 0.6771(4) 0.0210(13) Uani 1 1 d D U . . .
C20_1 C 0.5803(5) 0.7727(4) 0.6877(5) 0.0235(14) Uani 1 1 d D U . . .
H20_1 H 0.529964 0.815349 0.663085 0.028 Uiso 1 1 calc DR U . . .
C19_1 C 0.6695(5) 0.8042(5) 0.7358(5) 0.0272(15) Uani 1 1 d D U . . .
H19_1 H 0.681835 0.869401 0.742752 0.033 Uiso 1 1 calc DR U . . .
C18_1 C 0.7384(5) 0.7417(5) 0.7724(5) 0.0291(15) Uani 1 1 d D U . . .
H18_1 H 0.798387 0.762563 0.806945 0.035 Uiso 1 1 calc DR U . . .
C17_1 C 0.7209(5) 0.6468(5) 0.7592(5) 0.0268(15) Uani 1 1 d D U . . .
H17_1 H 0.769895 0.603288 0.784621 0.032 Uiso 1 1 calc DR U . . .
C14_1 C 0.4773(4) 0.6341(4) 0.6265(4) 0.0193(13) Uani 1 1 d D U . . .
C21_1 C 0.3858(5) 0.6887(5) 0.5905(5) 0.0235(16) Uani 1 1 d D U . . .
H21A_1 H 0.391456 0.703558 0.526132 0.035 Uiso 1 1 calc DR U . . .
H21B_1 H 0.381868 0.746860 0.625271 0.035 Uiso 1 1 calc DR U . . .
H21C_1 H 0.324030 0.651588 0.596442 0.035 Uiso 1 1 calc DR U . . .
Si1_1^a Si -0.0391(3) 0.1420(3) 0.3791(3) 0.0587(13) Uani 0.672(5) 1 d D U P B
1
N5_1^a N 0.5269(11) 0.3699(9) 0.6258(15) 0.0180(13) Uani 0.672(5) 1 d D U P B 1
N7_1^a N 0.2755(10) 0.3499(8) 0.5003(12) 0.0212(13) Uani 0.672(5) 1 d D U P B 1
H7_1^a H 0.248731 0.405470 0.488844 0.025 Uiso 0.672(5) 1 calc DR U P B 1
C6_1^a C 0.4395(10) 0.3961(8) 0.5830(10) 0.0186(13) Uani 0.672(5) 1 d D U P B 1
C6A_1^a C 0.3699(9) 0.3318(9) 0.5433(11) 0.0194(13) Uani 0.672(5) 1 d D U P B 1
C11B_1^a C 0.3873(9) 0.2353(9) 0.5494(11) 0.0197(12) Uani 0.672(5) 1 d D U P B
1
C11C_1^a C 0.4844(9) 0.2057(9) 0.5931(12) 0.0189(13) Uani 0.672(5) 1 d D U P B
1
C4A_1^a C 0.5516(10) 0.2755(8) 0.6295(13) 0.0182(13) Uani 0.672(5) 1 d D U P B
1
C7A_1^a C 0.2308(8) 0.2665(8) 0.4784(9) 0.0254(14) Uani 0.672(5) 1 d D U P B 1
C11A_1^a C 0.2971(10) 0.1918(9) 0.5077(10) 0.0242(13) Uani 0.672(5) 1 d D U P B
1
C1_1^a C 0.5153(9) 0.1117(9) 0.6001(13) 0.0187(15) Uani 0.672(5) 1 d D U P B 1
H1_1^a H 0.470721 0.063604 0.576547 0.022 Uiso 0.672(5) 1 calc DR U P B 1
C2_1^a C 0.6104(9) 0.0892(9) 0.6412(12) 0.0199(17) Uani 0.672(5) 1 d D U P B 1
H2_1^a H 0.630791 0.025508 0.645791 0.024 Uiso 0.672(5) 1 calc DR U P B 1
C3_1^a C 0.6761(9) 0.1583(9) 0.6756(13) 0.0193(17) Uani 0.672(5) 1 d D U P B 1
H3_1^a H 0.741299 0.141903 0.703659 0.023 Uiso 0.672(5) 1 calc DR U P B 1
C4_1^a C 0.6477(10) 0.2501(9) 0.6695(14) 0.0181(16) Uani 0.672(5) 1 d D U P B 1
H4_1^a H 0.693829 0.297188 0.692677 0.022 Uiso 0.672(5) 1 calc DR U P B 1
C8_1^a C 0.1345(8) 0.2522(7) 0.4372(8) 0.0311(15) Uani 0.672(5) 1 d D U P B 1
H8_1^a H 0.092739 0.303752 0.417592 0.037 Uiso 0.672(5) 1 calc DR U P B 1
C9_1^a C 0.0988(6) 0.1608(7) 0.4245(7) 0.0353(16) Uani 0.672(5) 1 d D U P B 1
C10_1^a C 0.1638(8) 0.0864(8) 0.4532(8) 0.0352(16) Uani 0.672(5) 1 d D U P B 1
H21_1^a H 0.139742 0.024075 0.444926 0.042 Uiso 0.672(5) 1 calc DR U P B 1
C11_1^a C 0.2608(9) 0.1008(9) 0.4929(10) 0.0304(16) Uani 0.672(5) 1 d D U P B 1
H22_1^a H 0.303238 0.048951 0.510172 0.036 Uiso 0.672(5) 1 calc DR U P B 1
C22_1^a C -0.1176(10) 0.1689(12) 0.4783(10) 0.075(4) Uani 0.672(5) 1 d D U P B
1
H22A_1^a H -0.144567 0.110511 0.501710 0.112 Uiso 0.672(5) 1 calc DR U P B 1
H22B_1^a H -0.174462 0.210126 0.457741 0.112 Uiso 0.672(5) 1 calc DR U P B 1
H22C_1^a H -0.074473 0.199853 0.526768 0.112 Uiso 0.672(5) 1 calc DR U P B 1
C23_1^a C -0.0555(13) 0.0162(10) 0.3442(13) 0.069(4) Uani 0.672(5) 1 d D U P B
1
H23A_1^a H -0.041112 -0.024123 0.397489 0.104 Uiso 0.672(5) 1 calc DR U P B 1
H23B_1^a H -0.008192 0.001207 0.298191 0.104 Uiso 0.672(5) 1 calc DR U P B 1
H23C_1^a H -0.125833 0.005847 0.318548 0.104 Uiso 0.672(5) 1 calc DR U P B 1
C24_1^a C -0.0752(13) 0.2216(12) 0.2815(11) 0.083(4) Uani 0.672(5) 1 d D U P B
1
H24A_1^a H -0.144744 0.207135 0.256200 0.125 Uiso 0.672(5) 1 calc DR U P B 1
H24B_1^a H -0.027663 0.213036 0.234266 0.125 Uiso 0.672(5) 1 calc DR U P B 1
H24C_1^a H -0.072207 0.286636 0.302621 0.125 Uiso 0.672(5) 1 calc DR U P B 1
Si1_1^b Si 0.0156(6) 0.1124(6) 0.2897(6) 0.0568(18) Uani 0.328(5) 1 d D U P B 2
N5_1^b N 0.520(2) 0.3643(17) 0.625(3) 0.0185(15) Uani 0.328(5) 1 d D U P B 2
N7_1^b N 0.268(2) 0.3422(15) 0.493(2) 0.0222(16) Uani 0.328(5) 1 d D U P B 2
H7_1^b H 0.237352 0.396453 0.482856 0.027 Uiso 0.328(5) 1 calc DR U P B 2
C6_1^b C 0.4316(18) 0.3940(12) 0.5814(19) 0.0191(15) Uani 0.328(5) 1 d D U P B
2
C6A_1^b C 0.3608(18) 0.3302(16) 0.542(2) 0.0201(14) Uani 0.328(5) 1 d D U P B 2
C11B_1^b C 0.3799(17) 0.2323(16) 0.546(2) 0.0207(13) Uani 0.328(5) 1 d D U P B
2
C11C_1^b C 0.4756(17) 0.2026(17) 0.593(2) 0.0189(14) Uani 0.328(5) 1 d D U P B
2
C4A_1^b C 0.5438(19) 0.2705(16) 0.630(3) 0.0184(15) Uani 0.328(5) 1 d D U P B 2
C7A_1^b C 0.2291(16) 0.2576(15) 0.4640(16) 0.0259(15) Uani 0.328(5) 1 d D U P B
2
C11A_1^b C 0.2967(17) 0.1853(15) 0.5000(18) 0.0249(14) Uani 0.328(5) 1 d D U P
B 2
C1_1^b C 0.5011(18) 0.1078(16) 0.600(3) 0.0183(17) Uani 0.328(5) 1 d D U P B 2
H1_1^b H 0.454638 0.061834 0.574957 0.022 Uiso 0.328(5) 1 calc DR U P B 2
C2_1^b C 0.5933(17) 0.0812(18) 0.643(3) 0.0180(19) Uani 0.328(5) 1 d D U P B 2
H2_1^b H 0.610177 0.016676 0.647610 0.022 Uiso 0.328(5) 1 calc DR U P B 2
C3_1^b C 0.6614(18) 0.1471(18) 0.679(3) 0.0180(19) Uani 0.328(5) 1 d D U P B 2
H3_1^b H 0.724625 0.127895 0.708981 0.022 Uiso 0.328(5) 1 calc DR U P B 2
C4_1^b C 0.6383(19) 0.2413(18) 0.671(3) 0.0179(17) Uani 0.328(5) 1 d D U P B 2
H4_1^b H 0.686930 0.286418 0.693831 0.022 Uiso 0.328(5) 1 calc DR U P B 2
C8_1^b C 0.1456(15) 0.2344(13) 0.4052(15) 0.0324(17) Uani 0.328(5) 1 d D U P B
2
H8_1^b H 0.100990 0.283173 0.383461 0.039 Uiso 0.328(5) 1 calc DR U P B 2
C9_1^b C 0.1226(11) 0.1418(12) 0.3756(10) 0.0344(17) Uani 0.328(5) 1 d D U P B
2
C10_1^b C 0.1860(14) 0.0731(13) 0.4193(15) 0.0317(18) Uani 0.328(5) 1 d D U P B
2
H21_1^b H 0.169674 0.009258 0.407429 0.038 Uiso 0.328(5) 1 calc DR U P B 2
C11_1^b C 0.2696(17) 0.0928(16) 0.4777(18) 0.0286(17) Uani 0.328(5) 1 d D U P B
2
H22_1^b H 0.310025 0.042995 0.503648 0.034 Uiso 0.328(5) 1 calc DR U P B 2
C22_1^b C -0.040(2) 0.2193(17) 0.233(2) 0.073(5) Uani 0.328(5) 1 d D U P B 2
H22A_1^b H 0.015416 0.263529 0.222718 0.109 Uiso 0.328(5) 1 calc DR U P B 2
H22B_1^b H -0.075310 0.202284 0.174063 0.109 Uiso 0.328(5) 1 calc DR U P B 2
H22C_1^b H -0.087726 0.248465 0.271520 0.109 Uiso 0.328(5) 1 calc DR U P B 2
C23_1^b C -0.068(2) 0.016(2) 0.318(2) 0.067(5) Uani 0.328(5) 1 d D U P B 2
H23A_1^b H -0.121231 0.006700 0.268014 0.100 Uiso 0.328(5) 1 calc DR U P B 2
H23B_1^b H -0.027752 -0.041628 0.326815 0.100 Uiso 0.328(5) 1 calc DR U P B 2
H23C_1^b H -0.099928 0.030671 0.374031 0.100 Uiso 0.328(5) 1 calc DR U P B 2
C24_1^b C 0.065(2) 0.078(2) 0.1718(14) 0.088(6) Uani 0.328(5) 1 d D U P B 2
H24A_1^b H 0.110642 0.126917 0.152387 0.132 Uiso 0.328(5) 1 calc DR U P B 2
H24B_1^b H 0.102272 0.018603 0.178044 0.132 Uiso 0.328(5) 1 calc DR U P B 2
H24C_1^b H 0.006800 0.071091 0.126271 0.132 Uiso 0.328(5) 1 calc DR U P B 2


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
Cu1 N13_1 1.984(5) . ?
Cu1 N5_1^a 2.020(14) . ?
Cu1 N16_1 2.026(5) . ?
Cu1 N5_1^b 2.13(3) . ?
Cu1 Cl2 2.251(2) . ?
Cu1 Cl1 2.4493(19) . ?
N16_1 C17_1 1.327(7) . ?
N16_1 C15_1 1.344(7) . ?
N13_1 C14_1 1.278(6) . ?
N13_1 N12_1 1.366(7) . ?
N12_1 C6_1^a 1.359(12) . ?
N12_1 C6_1^b 1.365(18) . ?
C15_1 C20_1 1.390(7) . ?
C15_1 C14_1 1.479(7) . ?
C20_1 C19_1 1.392(8) . ?
C19_1 C18_1 1.354(8) . ?
C18_1 C17_1 1.387(8) . ?
C14_1 C21_1 1.494(7) . ?
Si1_1^a C24_1^a 1.865(12) . ?
Si1_1^a C23_1^a 1.878(13) . ?
Si1_1^a C22_1^a 1.897(12) . ?
Si1_1^a C9_1^a 1.898(9) . ?
N5_1^a C6_1^a 1.318(13) . ?
N5_1^a C4A_1^a 1.388(7) . ?
N7_1^a C7A_1^a 1.356(9) . ?
N7_1^a C6A_1^a 1.370(9) . ?
C6_1^a C6A_1^a 1.391(10) . ?
C6A_1^a C11B_1^a 1.401(12) . ?
C11B_1^a C11A_1^a 1.432(12) . ?
C11B_1^a C11C_1^a 1.444(10) . ?
C11C_1^a C1_1^a 1.406(9) . ?
C11C_1^a C4A_1^a 1.409(7) . ?
C4A_1^a C4_1^a 1.397(9) . ?
C7A_1^a C8_1^a 1.373(10) . ?
C7A_1^a C11A_1^a 1.423(12) . ?
C11A_1^a C11_1^a 1.397(11) . ?
C1_1^a C2_1^a 1.380(10) . ?
C2_1^a C3_1^a 1.381(11) . ?
C3_1^a C4_1^a 1.366(10) . ?
C8_1^a C9_1^a 1.396(11) . ?
C9_1^a C10_1^a 1.408(11) . ?
C10_1^a C11_1^a 1.373(11) . ?
Si1_1^b C23_1^b 1.835(15) . ?
Si1_1^b C9_1^b 1.860(12) . ?
Si1_1^b C22_1^b 1.862(15) . ?
Si1_1^b C24_1^b 1.965(15) . ?
N5_1^b C6_1^b 1.34(2) . ?
N5_1^b C4A_1^b 1.378(9) . ?
N7_1^b C7A_1^b 1.369(10) . ?
N7_1^b C6A_1^b 1.373(11) . ?
C6_1^b C6A_1^b 1.398(14) . ?
C6A_1^b C11B_1^b 1.423(18) . ?
C11B_1^b C11A_1^b 1.410(16) . ?
C11B_1^b C11C_1^b 1.444(13) . ?
C11C_1^b C1_1^b 1.397(10) . ?
C11C_1^b C4A_1^b 1.403(8) . ?
C4A_1^b C4_1^b 1.401(11) . ?
C7A_1^b C8_1^b 1.380(12) . ?
C7A_1^b C11A_1^b 1.435(17) . ?
C11A_1^b C11_1^b 1.402(14) . ?
C1_1^b C2_1^b 1.374(12) . ?
C2_1^b C3_1^b 1.376(14) . ?
C3_1^b C4_1^b 1.383(12) . ?
C8_1^b C9_1^b 1.419(14) . ?
C9_1^b C10_1^b 1.409(13) . ?
C10_1^b C11_1^b 1.369(13) . ?

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
N13_1 Cu1 N5_1^a 79.7(4) . . ?
N13_1 Cu1 N16_1 77.8(2) . . ?
N5_1^a Cu1 N16_1 157.4(4) . . ?
N13_1 Cu1 N5_1^b 79.3(6) . . ?
N16_1 Cu1 N5_1^b 157.0(6) . . ?
N13_1 Cu1 Cl2 136.95(17) . . ?
N5_1^a Cu1 Cl2 102.1(5) . . ?
N16_1 Cu1 Cl2 95.83(16) . . ?
N5_1^b Cu1 Cl2 101.6(10) . . ?
N13_1 Cu1 Cl1 114.77(17) . . ?
N5_1^a Cu1 Cl1 93.2(6) . . ?
N16_1 Cu1 Cl1 94.09(16) . . ?
N5_1^b Cu1 Cl1 94.6(12) . . ?
Cl2 Cu1 Cl1 108.09(7) . . ?
C17_1 N16_1 C15_1 119.2(6) . . ?
C17_1 N16_1 Cu1 126.0(4) . . ?
C15_1 N16_1 Cu1 114.8(4) . . ?
C14_1 N13_1 N12_1 124.3(5) . . ?
C14_1 N13_1 Cu1 120.7(4) . . ?
N12_1 N13_1 Cu1 114.6(4) . . ?
C6_1^a N12_1 N13_1 113.4(7) . . ?
N13_1 N12_1 C6_1^b 117.7(10) . . ?
N16_1 C15_1 C20_1 122.0(6) . . ?
N16_1 C15_1 C14_1 114.7(5) . . ?
C20_1 C15_1 C14_1 123.3(5) . . ?
C15_1 C20_1 C19_1 117.8(6) . . ?
C18_1 C19_1 C20_1 119.7(6) . . ?
C19_1 C18_1 C17_1 119.5(6) . . ?
N16_1 C17_1 C18_1 121.8(6) . . ?
N13_1 C14_1 C15_1 111.7(5) . . ?
N13_1 C14_1 C21_1 124.7(5) . . ?
C15_1 C14_1 C21_1 123.5(5) . . ?
C24_1^a Si1_1^a C23_1^a 111.0(8) . . ?
C24_1^a Si1_1^a C22_1^a 110.5(8) . . ?
C23_1^a Si1_1^a C22_1^a 110.3(8) . . ?
C24_1^a Si1_1^a C9_1^a 111.1(6) . . ?
C23_1^a Si1_1^a C9_1^a 108.5(6) . . ?
C22_1^a Si1_1^a C9_1^a 105.3(6) . . ?
C6_1^a N5_1^a C4A_1^a 119.1(10) . . ?
C6_1^a N5_1^a Cu1 111.7(8) . . ?
C4A_1^a N5_1^a Cu1 129.1(8) . . ?
C7A_1^a N7_1^a C6A_1^a 107.6(8) . . ?
N5_1^a C6_1^a N12_1 120.2(10) . . ?
N5_1^a C6_1^a C6A_1^a 122.0(11) . . ?
N12_1 C6_1^a C6A_1^a 117.7(10) . . ?
N7_1^a C6A_1^a C6_1^a 127.5(10) . . ?
N7_1^a C6A_1^a C11B_1^a 110.6(8) . . ?
C6_1^a C6A_1^a C11B_1^a 121.7(9) . . ?
C6A_1^a C11B_1^a C11A_1^a 106.0(8) . . ?
C6A_1^a C11B_1^a C11C_1^a 116.8(9) . . ?
C11A_1^a C11B_1^a C11C_1^a 137.2(10) . . ?
C1_1^a C11C_1^a C4A_1^a 118.8(8) . . ?
C1_1^a C11C_1^a C11B_1^a 123.5(8) . . ?
C4A_1^a C11C_1^a C11B_1^a 117.7(8) . . ?
N5_1^a C4A_1^a C4_1^a 118.0(8) . . ?
N5_1^a C4A_1^a C11C_1^a 122.5(9) . . ?
C4_1^a C4A_1^a C11C_1^a 119.5(8) . . ?
N7_1^a C7A_1^a C8_1^a 127.0(10) . . ?
N7_1^a C7A_1^a C11A_1^a 110.2(8) . . ?
C8_1^a C7A_1^a C11A_1^a 122.8(9) . . ?
C11_1^a C11A_1^a C7A_1^a 117.4(9) . . ?
C11_1^a C11A_1^a C11B_1^a 137.0(10) . . ?
C7A_1^a C11A_1^a C11B_1^a 105.6(8) . . ?
C2_1^a C1_1^a C11C_1^a 120.0(8) . . ?
C3_1^a C2_1^a C1_1^a 120.6(9) . . ?
C4_1^a C3_1^a C2_1^a 120.4(9) . . ?
C3_1^a C4_1^a C4A_1^a 120.6(9) . . ?
C7A_1^a C8_1^a C9_1^a 119.1(9) . . ?
C8_1^a C9_1^a C10_1^a 118.6(8) . . ?
C8_1^a C9_1^a Si1_1^a 118.8(7) . . ?
C10_1^a C9_1^a Si1_1^a 122.4(7) . . ?
C11_1^a C10_1^a C9_1^a 122.2(9) . . ?
C10_1^a C11_1^a C11A_1^a 120.0(10) . . ?
C23_1^b Si1_1^b C9_1^b 116.7(11) . . ?
C23_1^b Si1_1^b C22_1^b 120.1(15) . . ?
C9_1^b Si1_1^b C22_1^b 111.4(11) . . ?
C23_1^b Si1_1^b C24_1^b 105.0(14) . . ?
C9_1^b Si1_1^b C24_1^b 111.8(10) . . ?
C22_1^b Si1_1^b C24_1^b 87.3(13) . . ?
C6_1^b N5_1^b C4A_1^b 121.2(18) . . ?
C6_1^b N5_1^b Cu1 110.4(14) . . ?
C4A_1^b N5_1^b Cu1 128.3(13) . . ?
C7A_1^b N7_1^b C6A_1^b 110.1(12) . . ?
N5_1^b C6_1^b N12_1 117.8(16) . . ?
N5_1^b C6_1^b C6A_1^b 120.7(18) . . ?
N12_1 C6_1^b C6A_1^b 121.5(17) . . ?
N7_1^b C6A_1^b C6_1^b 132.0(17) . . ?
N7_1^b C6A_1^b C11B_1^b 107.1(11) . . ?
C6_1^b C6A_1^b C11B_1^b 120.8(15) . . ?
C11A_1^b C11B_1^b C6A_1^b 108.6(12) . . ?
C11A_1^b C11B_1^b C11C_1^b 134.2(15) . . ?
C6A_1^b C11B_1^b C11C_1^b 117.2(14) . . ?
C1_1^b C11C_1^b C4A_1^b 120.0(11) . . ?
C1_1^b C11C_1^b C11B_1^b 121.1(13) . . ?
C4A_1^b C11C_1^b C11B_1^b 118.9(13) . . ?
N5_1^b C4A_1^b C4_1^b 120.3(12) . . ?
N5_1^b C4A_1^b C11C_1^b 121.1(14) . . ?
C4_1^b C4A_1^b C11C_1^b 118.5(12) . . ?
N7_1^b C7A_1^b C8_1^b 131.7(15) . . ?
N7_1^b C7A_1^b C11A_1^b 108.5(12) . . ?
C8_1^b C7A_1^b C11A_1^b 119.7(14) . . ?
C11_1^b C11A_1^b C11B_1^b 137.3(16) . . ?
C11_1^b C11A_1^b C7A_1^b 117.1(14) . . ?
C11B_1^b C11A_1^b C7A_1^b 105.5(12) . . ?
C2_1^b C1_1^b C11C_1^b 120.1(12) . . ?
C3_1^b C2_1^b C1_1^b 120.5(14) . . ?
C2_1^b C3_1^b C4_1^b 120.3(13) . . ?
C3_1^b C4_1^b C4A_1^b 120.5(14) . . ?
C7A_1^b C8_1^b C9_1^b 123.7(14) . . ?
C10_1^b C9_1^b C8_1^b 114.1(12) . . ?
C10_1^b C9_1^b Si1_1^b 122.5(11) . . ?
C8_1^b C9_1^b Si1_1^b 123.4(11) . . ?
C11_1^b C10_1^b C9_1^b 123.8(14) . . ?
C10_1^b C11_1^b C11A_1^b 121.2(15) . . ?


