# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2348375'
loop_
_audit_author_name
_audit_author_address
'RAJAT SAHA'
;KAZI  NAZRUL UNIVERSITY
India
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: THIS IS DUE TO VERY SMALL SIZE OF THE CRYSTAL.
;
_vrf_PLAT029_shelx               
;
PROBLEM: Diffrn_measured_fraction_theta_full value Low . 0.600
RESPONSE: THIS IS DUE TO VERY SMALL SIZE OF THE CRYSTAL.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H56 Cl7 Cu4 N8'
_chemical_formula_sum            'C44 H56 Cl7 Cu4 N8'
_chemical_formula_weight         1199.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3640 0.7020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9640 0.5900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.1373(11)
_cell_length_b                   21.089(3)
_cell_length_c                   20.202(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5171.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3514
_cell_measurement_theta_min      3.026
_cell_measurement_theta_max      52.273

_exptl_crystal_description       Needle
_exptl_crystal_colour            'Brownish yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             2444
_exptl_transmission_factor_min   0.564
_exptl_transmission_factor_max   0.650
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    5.379
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5644
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54016
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5769
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.026
_diffrn_reflns_theta_max         52.273
_diffrn_reflns_theta_full        52.273
_diffrn_measured_fraction_theta_max 0.600
_diffrn_measured_fraction_theta_full 0.600
_diffrn_reflns_Laue_measured_fraction_max 0.600
_diffrn_reflns_Laue_measured_fraction_full 0.600
_diffrn_reflns_point_group_measured_fraction_max 0.600
_diffrn_reflns_point_group_measured_fraction_full 0.600
_reflns_number_total             3514
_reflns_number_gt                2859
_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       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON (Spek, 2009) and ORTEP (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_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)+(0.1293P)²+20.0451P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0041(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3514
_refine_ls_number_parameters     564
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0851
_refine_ls_wR_factor_ref         0.2453
_refine_ls_wR_factor_gt          0.2250
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_restrained_S_all      1.202
_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
Cu1 Cu -0.63104(14) -0.26950(9) 0.39482(10) 0.0132(7) Uani 1 1 d . . . . .
Cu2 Cu -0.39399(15) -0.28454(9) 0.45231(11) 0.0144(7) Uani 1 1 d . . . . .
Cu3 Cu -0.47027(14) -0.36710(9) 0.33162(10) 0.0116(7) Uani 1 1 d . . . . .
Cu4 Cu -0.42678(15) -0.22197(9) 0.31457(11) 0.0148(7) Uani 1 1 d . . . . .
Cl1 Cl -0.4122(3) -0.3091(2) 0.2358(2) 0.0339(12) Uani 1 1 d . . . . .
Cl2 Cl -0.6096(3) -0.17507(19) 0.3328(2) 0.0357(12) Uani 1 1 d . . . . .
Cl3 Cl -0.5636(3) -0.2673(2) 0.5077(2) 0.0393(13) Uani 1 1 d . . . . .
Cl4 Cl -0.6574(3) -0.3794(2) 0.3618(3) 0.0439(14) Uani 1 1 d . . . . .
Cl5 Cl -0.3297(3) -0.3877(2) 0.4151(2) 0.0331(12) Uani 1 1 d . . . . .
Cl6 Cl -0.3007(3) -0.1946(2) 0.4009(2) 0.0344(12) Uani 1 1 d . . . . .
Cl7 Cl -0.4786(8) -0.2867(5) 0.3738(6) 0.137(4) Uani 1 1 d . . . . .
N1 N -0.7892(10) -0.2584(6) 0.4110(7) 0.025(3) Uani 1 1 d . . . . .
N2 N -0.9703(11) -0.2762(7) 0.3959(8) 0.035(4) Uani 1 1 d . . . . .
N3 N -0.3091(10) -0.2856(6) 0.5334(7) 0.028(4) Uani 1 1 d . . . . .
N4 N -0.2088(11) -0.3220(8) 0.6183(7) 0.037(4) Uani 1 1 d . . . . .
N5 N -0.4648(9) -0.4496(7) 0.2887(7) 0.032(4) Uani 1 1 d . . . . .
N6 N -0.4475(11) -0.5273(7) 0.2125(7) 0.034(4) Uani 1 1 d . . . . .
N7 N -0.3752(12) -0.1598(6) 0.2520(9) 0.035(4) Uani 1 1 d . U . . .
N8 N -0.3122(11) -0.1178(8) 0.1553(8) 0.038(4) Uani 1 1 d . . . . .
C1 C -0.8504(14) -0.2286(8) 0.4595(10) 0.031(5) Uani 1 1 d . . . . .
C2 C -0.8125(14) -0.1910(9) 0.5138(10) 0.041(5) Uani 1 1 d . . . . .
H2 H -0.738134 -0.182030 0.519670 0.049 Uiso 1 1 calc R U . . .
C3 C -0.8923(13) -0.1684(9) 0.5578(9) 0.039(5) Uani 1 1 d . . . . .
H3 H -0.870267 -0.144678 0.594310 0.046 Uiso 1 1 calc R U . . .
C4 C -0.9999(13) -0.1800(10) 0.5485(10) 0.045(5) Uani 1 1 d . . . . .
H4 H -1.049527 -0.163205 0.578909 0.054 Uiso 1 1 calc R U . . .
C5 C -1.0429(14) -0.2163(9) 0.4952(11) 0.039(5) Uani 1 1 d . . . . .
H5 H -1.117625 -0.224337 0.489422 0.046 Uiso 1 1 calc R U . . .
C6 C -0.9596(13) -0.2391(8) 0.4513(10) 0.030(5) Uani 1 1 d . . . . .
C7 C -0.8686(15) -0.2892(9) 0.3743(10) 0.038(5) Uani 1 1 d . . . . .
H7 H -0.853237 -0.315815 0.338834 0.045 Uiso 1 1 calc R U . . .
C8 C -1.0697(13) -0.3133(9) 0.3720(10) 0.043(5) Uani 1 1 d . . . . .
H8A H -1.049730 -0.357519 0.366770 0.051 Uiso 1 1 calc R U . . .
H8B H -1.127708 -0.310786 0.404980 0.051 Uiso 1 1 calc R U . . .
C9 C -1.1122(16) -0.2878(9) 0.3068(10) 0.040(5) Uani 1 1 d . . . . .
H9A H -1.185717 -0.304444 0.299573 0.048 Uiso 1 1 calc R U . . .
H9B H -1.118208 -0.242077 0.310243 0.048 Uiso 1 1 calc R U . . .
C10 C -1.0433(14) -0.3033(9) 0.2481(11) 0.042(6) Uani 1 1 d . . . . .
H10A H -1.017476 -0.346656 0.252201 0.050 Uiso 1 1 calc R U . . .
H10B H -0.979149 -0.275875 0.248099 0.050 Uiso 1 1 calc R U . . .
C11 C -1.1041(16) -0.2960(10) 0.1806(11) 0.052(6) Uani 1 1 d . . . . .
H11A H -1.054782 -0.306722 0.145150 0.078 Uiso 1 1 calc R U . . .
H11B H -1.166722 -0.323803 0.179513 0.078 Uiso 1 1 calc R U . . .
H11C H -1.128348 -0.252933 0.175406 0.078 Uiso 1 1 calc R U . . .
C12 C -0.2978(12) -0.2374(8) 0.5812(9) 0.030(5) Uani 1 1 d . . . . .
C13 C -0.2338(12) -0.2594(9) 0.6336(10) 0.035(5) Uani 1 1 d . . . . .
C14 C -0.2124(12) -0.2207(9) 0.6886(9) 0.035(5) Uani 1 1 d . . . . .
H14 H -0.174049 -0.236144 0.725010 0.042 Uiso 1 1 calc R U . . .
C15 C -0.2485(13) -0.1615(9) 0.6871(10) 0.037(4) Uani 1 1 d . U . . .
H15 H -0.233300 -0.135007 0.722675 0.045 Uiso 1 1 calc R U . . .
C16 C -0.3082(14) -0.1379(10) 0.6342(10) 0.045(5) Uani 1 1 d . . . . .
H16 H -0.329546 -0.095516 0.634528 0.054 Uiso 1 1 calc R U . . .
C17 C -0.3372(14) -0.1757(9) 0.5806(10) 0.037(5) Uani 1 1 d . U . . .
H17 H -0.380758 -0.160453 0.546259 0.045 Uiso 1 1 calc R U . . .
C18 C -0.2514(13) -0.3353(9) 0.5584(9) 0.035(5) Uani 1 1 d . . . . .
H18 H -0.242284 -0.373872 0.536736 0.042 Uiso 1 1 calc R U . . .
C19 C -0.1503(15) -0.3713(11) 0.6611(11) 0.057(7) Uani 1 1 d . . . . .
H19A H -0.104464 -0.397341 0.632598 0.068 Uiso 1 1 calc R U . . .
H19B H -0.101963 -0.349406 0.691679 0.068 Uiso 1 1 calc R U . . .
C20 C -0.223(2) -0.4129(11) 0.6989(13) 0.069(8) Uani 1 1 d . . . . .
H20A H -0.274924 -0.430773 0.667778 0.083 Uiso 1 1 calc R U . . .
H20B H -0.264483 -0.385957 0.728600 0.083 Uiso 1 1 calc R U . . .
C21 C -0.177(2) -0.4704(12) 0.7423(14) 0.079(7) Uani 1 1 d . U . . .
H21A H -0.128472 -0.454002 0.776166 0.094 Uiso 1 1 calc R U . . .
H21B H -0.238841 -0.490930 0.764332 0.094 Uiso 1 1 calc R U . . .
C22 C -0.121(3) -0.5152(16) 0.7045(19) 0.121(11) Uiso 1 1 d . . . . .
H22A H -0.095373 -0.548809 0.732664 0.182 Uiso 1 1 calc R U . . .
H22B H -0.169424 -0.532330 0.671456 0.182 Uiso 1 1 calc R U . . .
H22C H -0.059067 -0.495405 0.683288 0.182 Uiso 1 1 calc R U . . .
C23 C -0.4776(14) -0.5103(7) 0.3196(9) 0.026(4) Uani 1 1 d . . . . .
C24 C -0.4673(12) -0.5570(7) 0.2727(9) 0.026(4) Uani 1 1 d . . . . .
C25 C -0.4787(13) -0.6186(9) 0.2891(10) 0.037(5) Uani 1 1 d . . . . .
H25 H -0.470189 -0.649998 0.257180 0.045 Uiso 1 1 calc R U . . .
C26 C -0.5029(13) -0.6344(8) 0.3530(11) 0.034(5) Uani 1 1 d . . . . .
H26 H -0.513347 -0.676811 0.364118 0.040 Uiso 1 1 calc R U . . .
C27 C -0.5122(13) -0.5870(7) 0.4030(10) 0.031(5) Uani 1 1 d . . . . .
H27 H -0.524874 -0.598464 0.446754 0.038 Uiso 1 1 calc R U . . .
C28 C -0.5023(12) -0.5234(8) 0.3858(9) 0.031(5) Uani 1 1 d . . . . .
H28 H -0.511680 -0.491237 0.416800 0.037 Uiso 1 1 calc R U . . .
C29 C -0.4423(12) -0.4636(8) 0.2267(9) 0.029(4) Uani 1 1 d . U . . .
H29 H -0.424384 -0.433111 0.195220 0.035 Uiso 1 1 calc R U . . .
C30 C -0.4283(14) -0.5574(9) 0.1490(9) 0.035(5) Uani 1 1 d . . . . .
H30A H -0.393046 -0.598151 0.155582 0.042 Uiso 1 1 calc R U . . .
H30B H -0.379497 -0.531164 0.122571 0.042 Uiso 1 1 calc R U . . .
C31 C -0.5385(16) -0.5667(10) 0.1119(11) 0.051(6) Uani 1 1 d . . . . .
H31A H -0.588539 -0.589656 0.140725 0.061 Uiso 1 1 calc R U . . .
H31B H -0.525002 -0.593202 0.073486 0.061 Uiso 1 1 calc R U . . .
C32 C -0.5969(17) -0.5050(11) 0.0885(12) 0.066(7) Uani 1 1 d . . . . .
H32A H -0.617271 -0.479902 0.126801 0.079 Uiso 1 1 calc R U . . .
H32B H -0.545947 -0.480141 0.062056 0.079 Uiso 1 1 calc R U . . .
C33 C -0.697(2) -0.5187(15) 0.0486(14) 0.111(12) Uani 1 1 d . . . . .
H33A H -0.730836 -0.479498 0.035089 0.166 Uiso 1 1 calc R U . . .
H33B H -0.677309 -0.542774 0.010100 0.166 Uiso 1 1 calc R U . . .
H33C H -0.748594 -0.542534 0.074810 0.166 Uiso 1 1 calc R U . . .
C34 C -0.3617(13) -0.0955(10) 0.2595(10) 0.037(5) Uani 1 1 d . . . . .
C35 C -0.3233(12) -0.0678(8) 0.2015(10) 0.029(5) Uani 1 1 d . . . . .
C36 C -0.3015(14) -0.0020(10) 0.1954(12) 0.053(6) Uani 1 1 d . . . . .
H36 H -0.276642 0.015593 0.155938 0.063 Uiso 1 1 calc R U . . .
C37 C -0.3186(14) 0.0333(10) 0.2493(11) 0.041(5) Uani 1 1 d . U . . .
H37 H -0.302107 0.076310 0.247765 0.049 Uiso 1 1 calc R U . . .
C38 C -0.3605(14) 0.0076(9) 0.3084(11) 0.047(6) Uani 1 1 d . . . . .
H38 H -0.374395 0.034511 0.343880 0.056 Uiso 1 1 calc R U . . .
C39 C -0.3822(14) -0.0577(9) 0.3154(11) 0.040(5) Uani 1 1 d . . . . .
H39 H -0.408520 -0.074788 0.354831 0.047 Uiso 1 1 calc R U . . .
C40 C -0.3468(13) -0.1706(9) 0.1879(12) 0.040(6) Uani 1 1 d . . . . .
H40 H -0.350762 -0.210366 0.168093 0.048 Uiso 1 1 calc R U . . .
C41 C -0.2793(18) -0.1156(10) 0.0876(11) 0.057(6) Uani 1 1 d . . . . .
H41A H -0.250848 -0.156595 0.074040 0.068 Uiso 1 1 calc R U . . .
H41B H -0.221520 -0.084313 0.081681 0.068 Uiso 1 1 calc R U . . .
C42 C -0.383(2) -0.0974(14) 0.0438(13) 0.090(8) Uani 1 1 d D U . . .
H42A H -0.428930 -0.134959 0.039859 0.107 Uiso 1 1 calc R U . . .
H42B H -0.425706 -0.066230 0.068280 0.107 Uiso 1 1 calc R U . . .
C43 C -0.366(3) -0.0721(16) -0.0235(14) 0.127(12) Uani 1 1 d D U . . .
H43A H -0.436291 -0.069091 -0.046193 0.152 Uiso 1 1 calc R U . . .
H43B H -0.319241 -0.100789 -0.048326 0.152 Uiso 1 1 calc R U . . .
C44 C -0.314(3) -0.0088(13) -0.0204(16) 0.152(19) Uani 1 1 d . . . . .
H44A H -0.303448 0.007022 -0.064438 0.227 Uiso 1 1 calc R U . . .
H44B H -0.361110 0.019614 0.003744 0.227 Uiso 1 1 calc R U . . .
H44C H -0.244283 -0.012023 0.001615 0.227 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
Cu1 Cl7 1.933(10) . ?
Cu1 N1 1.961(13) . ?
Cu1 Cl2 2.367(5) . ?
Cu1 Cl3 2.423(5) . ?
Cu1 Cl4 2.433(5) . ?
Cu2 Cl7 1.889(10) . ?
Cu2 N3 1.935(13) . ?
Cu2 Cl3 2.371(5) . ?
Cu2 Cl5 2.430(5) . ?
Cu2 Cl6 2.441(5) . ?
Cu3 Cl7 1.901(11) . ?
Cu3 N5 1.945(14) . ?
Cu3 Cl4 2.366(5) . ?
Cu3 Cl1 2.396(5) . ?
Cu3 Cl5 2.438(4) . ?
Cu4 Cl7 1.921(12) . ?
Cu4 N7 1.925(17) . ?
Cu4 Cl6 2.391(4) . ?
Cu4 Cl1 2.436(5) . ?
Cu4 Cl2 2.457(4) . ?
N1 C7 1.38(2) . ?
N1 C1 1.38(2) . ?
N2 C7 1.34(2) . ?
N2 C6 1.37(2) . ?
N2 C8 1.52(2) . ?
N3 C18 1.36(2) . ?
N3 C12 1.41(2) . ?
N4 C18 1.35(2) . ?
N4 C13 1.39(2) . ?
N4 C19 1.53(3) . ?
N5 C29 1.32(2) . ?
N5 C23 1.43(2) . ?
N6 C29 1.38(2) . ?
N6 C24 1.39(2) . ?
N6 C30 1.45(2) . ?
N7 C40 1.36(3) . ?
N7 C34 1.37(2) . ?
N8 C40 1.36(2) . ?
N8 C35 1.41(2) . ?
N8 C41 1.43(3) . ?
C1 C6 1.35(2) . ?
C1 C2 1.43(3) . ?
C2 C3 1.40(3) . ?
C3 C4 1.34(2) . ?
C4 C5 1.42(3) . ?
C5 C6 1.43(3) . ?
C8 C9 1.51(3) . ?
C9 C10 1.49(3) . ?
C10 C11 1.56(3) . ?
C12 C17 1.39(2) . ?
C12 C13 1.39(2) . ?
C13 C14 1.40(3) . ?
C14 C15 1.32(2) . ?
C15 C16 1.38(3) . ?
C16 C17 1.39(3) . ?
C19 C20 1.46(3) . ?
C20 C21 1.59(3) . ?
C21 C22 1.40(4) . ?
C23 C24 1.37(2) . ?
C23 C28 1.40(2) . ?
C24 C25 1.35(2) . ?
C25 C26 1.37(3) . ?
C26 C27 1.43(3) . ?
C27 C28 1.39(2) . ?
C30 C31 1.55(2) . ?
C31 C32 1.56(3) . ?
C32 C33 1.49(3) . ?
C34 C35 1.39(2) . ?
C34 C39 1.41(3) . ?
C35 C36 1.42(3) . ?
C36 C37 1.34(3) . ?
C37 C38 1.41(3) . ?
C38 C39 1.41(3) . ?
C41 C42 1.59(3) . ?
C42 C43 1.474(11) . ?
C43 C44 1.48(4) . ?

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
Cl7 Cu1 N1 174.9(5) . . ?
Cl7 Cu1 Cl2 86.3(4) . . ?
N1 Cu1 Cl2 95.4(4) . . ?
Cl7 Cu1 Cl3 83.5(3) . . ?
N1 Cu1 Cl3 99.9(4) . . ?
Cl2 Cu1 Cl3 116.41(17) . . ?
Cl7 Cu1 Cl4 83.5(3) . . ?
N1 Cu1 Cl4 91.8(4) . . ?
Cl2 Cu1 Cl4 132.1(2) . . ?
Cl3 Cu1 Cl4 108.71(18) . . ?
Cl7 Cu2 N3 177.8(5) . . ?
Cl7 Cu2 Cl3 85.9(3) . . ?
N3 Cu2 Cl3 93.7(4) . . ?
Cl7 Cu2 Cl5 83.9(3) . . ?
N3 Cu2 Cl5 94.6(4) . . ?
Cl3 Cu2 Cl5 124.19(17) . . ?
Cl7 Cu2 Cl6 85.0(3) . . ?
N3 Cu2 Cl6 97.0(4) . . ?
Cl3 Cu2 Cl6 118.97(17) . . ?
Cl5 Cu2 Cl6 114.52(17) . . ?
Cl7 Cu3 N5 178.9(5) . . ?
Cl7 Cu3 Cl4 86.1(3) . . ?
N5 Cu3 Cl4 92.8(4) . . ?
Cl7 Cu3 Cl1 85.5(4) . . ?
N5 Cu3 Cl1 95.0(5) . . ?
Cl4 Cu3 Cl1 123.14(17) . . ?
Cl7 Cu3 Cl5 83.4(3) . . ?
N5 Cu3 Cl5 97.2(4) . . ?
Cl4 Cu3 Cl5 118.30(18) . . ?
Cl1 Cu3 Cl5 116.34(16) . . ?
Cl7 Cu4 N7 177.5(6) . . ?
Cl7 Cu4 Cl6 85.8(3) . . ?
N7 Cu4 Cl6 96.1(4) . . ?
Cl7 Cu4 Cl1 84.0(3) . . ?
N7 Cu4 Cl1 93.5(5) . . ?
Cl6 Cu4 Cl1 127.72(16) . . ?
Cl7 Cu4 Cl2 84.1(3) . . ?
N7 Cu4 Cl2 96.8(4) . . ?
Cl6 Cu4 Cl2 111.79(17) . . ?
Cl1 Cu4 Cl2 117.85(15) . . ?
Cu3 Cl1 Cu4 80.58(15) . . ?
Cu1 Cl2 Cu4 80.79(13) . . ?
Cu2 Cl3 Cu1 81.16(17) . . ?
Cu3 Cl4 Cu1 80.78(14) . . ?
Cu2 Cl5 Cu3 80.21(13) . . ?
Cu4 Cl6 Cu2 79.97(13) . . ?
Cu2 Cl7 Cu3 111.6(6) . . ?
Cu2 Cl7 Cu4 109.2(5) . . ?
Cu3 Cl7 Cu4 109.7(6) . . ?
Cu2 Cl7 Cu1 109.4(6) . . ?
Cu3 Cl7 Cu1 108.4(5) . . ?
Cu4 Cl7 Cu1 108.5(5) . . ?
C7 N1 C1 102.7(13) . . ?
C7 N1 Cu1 122.6(12) . . ?
C1 N1 Cu1 134.3(10) . . ?
C7 N2 C6 107.2(15) . . ?
C7 N2 C8 121.7(16) . . ?
C6 N2 C8 128.9(15) . . ?
C18 N3 C12 104.6(13) . . ?
C18 N3 Cu2 126.7(12) . . ?
C12 N3 Cu2 128.6(10) . . ?
C18 N4 C13 108.4(15) . . ?
C18 N4 C19 123.0(16) . . ?
C13 N4 C19 128.5(14) . . ?
C29 N5 C23 103.6(14) . . ?
C29 N5 Cu3 129.2(13) . . ?
C23 N5 Cu3 127.0(12) . . ?
C29 N6 C24 105.4(15) . . ?
C29 N6 C30 127.1(16) . . ?
C24 N6 C30 127.4(15) . . ?
C40 N7 C34 103.8(16) . . ?
C40 N7 Cu4 126.4(12) . . ?
C34 N7 Cu4 129.7(14) . . ?
C40 N8 C35 105.1(17) . . ?
C40 N8 C41 125.2(19) . . ?
C35 N8 C41 129.6(17) . . ?
C6 C1 N1 111.4(16) . . ?
C6 C1 C2 120.0(19) . . ?
N1 C1 C2 128.6(16) . . ?
C3 C2 C1 117.0(16) . . ?
C4 C3 C2 121.5(18) . . ?
C3 C4 C5 124.2(19) . . ?
C4 C5 C6 113.1(15) . . ?
C1 C6 N2 106.6(16) . . ?
C1 C6 C5 124.2(18) . . ?
N2 C6 C5 129.2(16) . . ?
N2 C7 N1 112.0(17) . . ?
C9 C8 N2 111.4(16) . . ?
C10 C9 C8 115.2(15) . . ?
C9 C10 C11 114.2(14) . . ?
C17 C12 C13 120.8(17) . . ?
C17 C12 N3 129.6(16) . . ?
C13 C12 N3 109.5(14) . . ?
N4 C13 C12 105.6(15) . . ?
N4 C13 C14 133.6(16) . . ?
C12 C13 C14 120.7(17) . . ?
C15 C14 C13 118.0(17) . . ?
C14 C15 C16 122.1(19) . . ?
C15 C16 C17 121.8(19) . . ?
C12 C17 C16 116.4(17) . . ?
N4 C18 N3 111.8(17) . . ?
C20 C19 N4 115.2(15) . . ?
C19 C20 C21 123(2) . . ?
C22 C21 C20 113(2) . . ?
C24 C23 C28 122.6(15) . . ?
C24 C23 N5 109.4(15) . . ?
C28 C23 N5 128.0(16) . . ?
C25 C24 C23 120.9(18) . . ?
C25 C24 N6 131.8(18) . . ?
C23 C24 N6 107.3(14) . . ?
C24 C25 C26 119.3(18) . . ?
C25 C26 C27 121.0(16) . . ?
C28 C27 C26 119.6(17) . . ?
C27 C28 C23 116.6(17) . . ?
N5 C29 N6 114.1(17) . . ?
N6 C30 C31 110.2(14) . . ?
C30 C31 C32 115.7(16) . . ?
C33 C32 C31 112(2) . . ?
N7 C34 C35 111.3(17) . . ?
N7 C34 C39 128.8(18) . . ?
C35 C34 C39 119.9(18) . . ?
C34 C35 N8 106.0(15) . . ?
C34 C35 C36 123.2(19) . . ?
N8 C35 C36 130.8(19) . . ?
C37 C36 C35 116(2) . . ?
C36 C37 C38 122(2) . . ?
C37 C38 C39 122(2) . . ?
C34 C39 C38 116.1(19) . . ?
N8 C40 N7 113.7(18) . . ?
N8 C41 C42 108.6(18) . . ?
C43 C42 C41 119(2) . . ?
C42 C43 C44 110(3) . . ?

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
Cl3 Cu2 Cl7 Cu3 -117.0(5) . . . . ?
Cl5 Cu2 Cl7 Cu3 8.0(5) . . . . ?
Cl6 Cu2 Cl7 Cu3 123.4(5) . . . . ?
Cl3 Cu2 Cl7 Cu4 121.6(5) . . . . ?
Cl5 Cu2 Cl7 Cu4 -113.4(5) . . . . ?
Cl6 Cu2 Cl7 Cu4 2.0(4) . . . . ?
Cl3 Cu2 Cl7 Cu1 3.0(5) . . . . ?
Cl5 Cu2 Cl7 Cu1 128.1(5) . . . . ?
Cl6 Cu2 Cl7 Cu1 -116.6(5) . . . . ?
C7 N1 C1 C6 -1.9(18) . . . . ?
Cu1 N1 C1 C6 -174.7(12) . . . . ?
C7 N1 C1 C2 177.6(18) . . . . ?
Cu1 N1 C1 C2 5(3) . . . . ?
C6 C1 C2 C3 2(3) . . . . ?
N1 C1 C2 C3 -177.4(17) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
C3 C4 C5 C6 -1(3) . . . . ?
N1 C1 C6 N2 0(2) . . . . ?
C2 C1 C6 N2 180.0(16) . . . . ?
N1 C1 C6 C5 177.7(16) . . . . ?
C2 C1 C6 C5 -2(3) . . . . ?
C7 N2 C6 C1 3(2) . . . . ?
C8 N2 C6 C1 165.8(17) . . . . ?
C7 N2 C6 C5 -175.3(18) . . . . ?
C8 N2 C6 C5 -12(3) . . . . ?
C4 C5 C6 C1 1(3) . . . . ?
C4 C5 C6 N2 178.7(18) . . . . ?
C6 N2 C7 N1 -4(2) . . . . ?
C8 N2 C7 N1 -168.7(15) . . . . ?
C1 N1 C7 N2 3.7(19) . . . . ?
Cu1 N1 C7 N2 177.6(12) . . . . ?
C7 N2 C8 C9 -84(2) . . . . ?
C6 N2 C8 C9 115(2) . . . . ?
N2 C8 C9 C10 74(2) . . . . ?
C8 C9 C10 C11 161.8(16) . . . . ?
C18 N3 C12 C17 178.0(18) . . . . ?
Cu2 N3 C12 C17 -5(3) . . . . ?
C18 N3 C12 C13 -0.1(19) . . . . ?
Cu2 N3 C12 C13 176.8(11) . . . . ?
C18 N4 C13 C12 2.9(19) . . . . ?
C19 N4 C13 C12 -173.5(18) . . . . ?
C18 N4 C13 C14 179.0(19) . . . . ?
C19 N4 C13 C14 3(3) . . . . ?
C17 C12 C13 N4 -180.0(16) . . . . ?
N3 C12 C13 N4 -1.7(19) . . . . ?
C17 C12 C13 C14 3(3) . . . . ?
N3 C12 C13 C14 -178.5(15) . . . . ?
N4 C13 C14 C15 179.8(18) . . . . ?
C12 C13 C14 C15 -4(3) . . . . ?
C13 C14 C15 C16 2(3) . . . . ?
C14 C15 C16 C17 2(3) . . . . ?
C13 C12 C17 C16 1(3) . . . . ?
N3 C12 C17 C16 -177.1(18) . . . . ?
C15 C16 C17 C12 -4(3) . . . . ?
C13 N4 C18 N3 -3.1(19) . . . . ?
C19 N4 C18 N3 173.5(16) . . . . ?
C12 N3 C18 N4 2.0(19) . . . . ?
Cu2 N3 C18 N4 -175.0(11) . . . . ?
C18 N4 C19 C20 -81(2) . . . . ?
C13 N4 C19 C20 95(2) . . . . ?
N4 C19 C20 C21 175.5(18) . . . . ?
C19 C20 C21 C22 -61(3) . . . . ?
C29 N5 C23 C24 -3.1(15) . . . . ?
Cu3 N5 C23 C24 -179.4(10) . . . . ?
C29 N5 C23 C28 -180.0(15) . . . . ?
Cu3 N5 C23 C28 4(2) . . . . ?
C28 C23 C24 C25 -1(2) . . . . ?
N5 C23 C24 C25 -178.4(13) . . . . ?
C28 C23 C24 N6 177.5(14) . . . . ?
N5 C23 C24 N6 0.4(16) . . . . ?
C29 N6 C24 C25 -179.0(15) . . . . ?
C30 N6 C24 C25 -3(3) . . . . ?
C29 N6 C24 C23 2.4(16) . . . . ?
C30 N6 C24 C23 178.4(15) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
N6 C24 C25 C26 -177.2(16) . . . . ?
C24 C25 C26 C27 -2(2) . . . . ?
C25 C26 C27 C28 3(2) . . . . ?
C26 C27 C28 C23 -3(2) . . . . ?
C24 C23 C28 C27 2(2) . . . . ?
N5 C23 C28 C27 178.8(14) . . . . ?
C23 N5 C29 N6 4.9(15) . . . . ?
Cu3 N5 C29 N6 -179.0(9) . . . . ?
C24 N6 C29 N5 -4.7(17) . . . . ?
C30 N6 C29 N5 179.2(14) . . . . ?
C29 N6 C30 C31 -94.3(19) . . . . ?
C24 N6 C30 C31 90.5(19) . . . . ?
N6 C30 C31 C32 68(2) . . . . ?
C30 C31 C32 C33 175.3(19) . . . . ?
C40 N7 C34 C35 -1.4(16) . . . . ?
Cu4 N7 C34 C35 -179.4(11) . . . . ?
C40 N7 C34 C39 178.0(16) . . . . ?
Cu4 N7 C34 C39 0(2) . . . . ?
N7 C34 C35 N8 0.0(16) . . . . ?
C39 C34 C35 N8 -179.5(14) . . . . ?
N7 C34 C35 C36 -179.6(14) . . . . ?
C39 C34 C35 C36 1(2) . . . . ?
C40 N8 C35 C34 1.5(15) . . . . ?
C41 N8 C35 C34 177.8(17) . . . . ?
C40 N8 C35 C36 -179.0(16) . . . . ?
C41 N8 C35 C36 -3(3) . . . . ?
C34 C35 C36 C37 1(2) . . . . ?
N8 C35 C36 C37 -178.7(16) . . . . ?
C35 C36 C37 C38 -3(2) . . . . ?
C36 C37 C38 C39 3(2) . . . . ?
N7 C34 C39 C38 -180.0(15) . . . . ?
C35 C34 C39 C38 -1(2) . . . . ?
C37 C38 C39 C34 -1(2) . . . . ?
C35 N8 C40 N7 -2.6(16) . . . . ?
C41 N8 C40 N7 -179.0(16) . . . . ?
C34 N7 C40 N8 2.5(17) . . . . ?
Cu4 N7 C40 N8 -179.5(10) . . . . ?
C40 N8 C41 C42 93(2) . . . . ?
C35 N8 C41 C42 -83(2) . . . . ?
N8 C41 C42 C43 160(3) . . . . ?
C41 C42 C43 C44 -67(4) . . . . ?

_refine_diff_density_max         1.073
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.257

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2348383'
loop_
_audit_author_name
_audit_author_address
'Kinkar Biswas'
;University of North Bengal
India
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H17 Cl N2 S'
_chemical_formula_sum            'C21 H17 Cl N2 S'
_chemical_formula_weight         364.88

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   7.7958(9)
_cell_length_b                   11.0760(19)
_cell_length_c                   11.1247(14)
_cell_angle_alpha                101.374(7)
_cell_angle_beta                 107.360(6)
_cell_angle_gamma                90.842(8)
_cell_volume                     896.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2596
_cell_measurement_theta_min      4.830
_cell_measurement_theta_max      52.813

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.335
_shelx_estimated_absorpt_T_min   0.906
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7361
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.746
_diffrn_reflns_theta_max         28.357
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             4183
_reflns_number_gt                2641
_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 2014)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1755P)²+0.0503P] 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         4183
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1963
_refine_ls_wR_factor_gt          0.1489
_refine_ls_goodness_of_fit_ref   0.746
_refine_ls_restrained_S_all      0.746
_refine_ls_shift/su_max          0.000
_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
Cl1 Cl 0.39919(12) 0.05102(8) 0.71740(10) 0.0921(3) Uani 1 1 d . . . . .
S1 S 0.59112(8) 0.71751(6) 0.83558(6) 0.0591(2) Uani 1 1 d . . . . .
N1 N 0.7776(2) 0.52309(19) 0.56826(19) 0.0513(5) Uani 1 1 d . . . . .
N2 N 0.7660(2) 0.71969(18) 0.65743(19) 0.0505(5) Uani 1 1 d . . . . .
C1 C -0.0267(5) 0.7911(6) 1.1305(3) 0.139(2) Uani 1 1 d . . . . .
H1A H 0.0609 0.8147 1.2142 0.208 Uiso 1 1 calc R U . . .
H1B H -0.0937 0.7157 1.1250 0.208 Uiso 1 1 calc R U . . .
H1C H -0.1076 0.8551 1.1169 0.208 Uiso 1 1 calc R U . . .
C2 C 0.0679(4) 0.7719(4) 1.0289(3) 0.0841(11) Uani 1 1 d . . . . .
C3 C 0.0638(4) 0.6591(4) 0.9519(3) 0.0864(10) Uani 1 1 d . . . . .
H3 H -0.0030 0.5929 0.9606 0.104 Uiso 1 1 calc R U . . .
C4 C 0.1549(4) 0.6389(3) 0.8612(3) 0.0684(7) Uani 1 1 d . . . . .
H4 H 0.1511 0.5602 0.8116 0.082 Uiso 1 1 calc R U . . .
C5 C 0.2506(3) 0.7355(2) 0.8449(2) 0.0542(6) Uani 1 1 d . . . . .
C8 C 0.3512(3) 0.7164(3) 0.7486(2) 0.0593(6) Uani 1 1 d . . . . .
H8A H 0.3315 0.7818 0.7005 0.071 Uiso 1 1 calc R U . . .
H8B H 0.3094 0.6380 0.6883 0.071 Uiso 1 1 calc R U . . .
C9 C 0.6776(3) 0.6494(2) 0.7144(2) 0.0493(5) Uani 1 1 d . . . . .
C10 C 0.6886(3) 0.5284(2) 0.6571(2) 0.0467(5) Uani 1 1 d . . . . .
C11 C 0.6196(3) 0.4133(2) 0.6776(2) 0.0468(5) Uani 1 1 d . . . . .
C16 C 0.6249(3) 0.3036(2) 0.5944(2) 0.0549(6) Uani 1 1 d . . . . .
H16 H 0.6746 0.3055 0.5284 0.066 Uiso 1 1 calc R U . . .
C15 C 0.5597(3) 0.1925(2) 0.6058(3) 0.0613(6) Uani 1 1 d . . . . .
H15 H 0.5638 0.1201 0.5482 0.074 Uiso 1 1 calc R U . . .
C14 C 0.4878(3) 0.1904(3) 0.7044(3) 0.0612(6) Uani 1 1 d . . . . .
C12 C 0.5492(4) 0.4068(3) 0.7772(3) 0.0636(7) Uani 1 1 d . . . . .
H12 H 0.5466 0.4786 0.8361 0.076 Uiso 1 1 calc R U . . .
C13 C 0.4831(4) 0.2957(3) 0.7903(3) 0.0697(7) Uani 1 1 d . . . . .
H13 H 0.4356 0.2926 0.8571 0.084 Uiso 1 1 calc R U . . .
C17 C 0.8244(3) 0.6378(2) 0.5697(2) 0.0510(5) Uani 1 1 d . . . . .
C7 C 0.1622(5) 0.8677(4) 1.0098(3) 0.0855(10) Uani 1 1 d . . . . .
H7 H 0.1652 0.9466 1.0587 0.103 Uiso 1 1 calc R U . . .
C6 C 0.2525(4) 0.8495(3) 0.9196(3) 0.0706(7) Uani 1 1 d . . . . .
H6 H 0.3163 0.9163 0.9093 0.085 Uiso 1 1 calc R U . . .
C21 C 0.8000(3) 0.8449(3) 0.6776(3) 0.0647(7) Uani 1 1 d . . . . .
H21 H 0.7591 0.8985 0.7368 0.078 Uiso 1 1 calc R U . . .
C20 C 0.8941(4) 0.8884(3) 0.6096(3) 0.0759(8) Uani 1 1 d . . . . .
H20 H 0.9183 0.9732 0.6223 0.091 Uiso 1 1 calc R U . . .
C19 C 0.9562(4) 0.8094(3) 0.5208(3) 0.0740(8) Uani 1 1 d . . . . .
H19 H 1.0216 0.8418 0.4753 0.089 Uiso 1 1 calc R U . . .
C18 C 0.9219(3) 0.6858(3) 0.5001(3) 0.0630(7) Uani 1 1 d . . . . .
H18 H 0.9626 0.6330 0.4401 0.076 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
Cl1 C14 1.731(3) . ?
S1 C9 1.732(2) . ?
S1 C8 1.830(2) . ?
N1 C17 1.312(3) . ?
N1 C10 1.360(3) . ?
N2 C21 1.370(3) . ?
N2 C9 1.386(3) . ?
N2 C17 1.382(3) . ?
C1 C2 1.507(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.368(6) . ?
C2 C3 1.363(5) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.365(4) . ?
C5 C8 1.492(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.382(3) . ?
C10 C11 1.461(3) . ?
C11 C16 1.384(3) . ?
C11 C12 1.388(3) . ?
C16 C15 1.368(4) . ?
C16 H16 0.9300 . ?
C15 C14 1.376(4) . ?
C15 H15 0.9300 . ?
C14 C13 1.363(4) . ?
C12 C13 1.377(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C17 C18 1.401(3) . ?
C7 C6 1.374(4) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C21 C20 1.343(4) . ?
C21 H21 0.9300 . ?
C20 C19 1.391(4) . ?
C20 H20 0.9300 . ?
C19 C18 1.352(4) . ?
C19 H19 0.9300 . ?
C18 H18 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
C9 S1 C8 102.25(10) . . ?
C17 N1 C10 106.34(19) . . ?
C21 N2 C9 131.0(2) . . ?
C21 N2 C17 122.2(2) . . ?
C9 N2 C17 106.8(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 116.8(3) . . ?
C7 C2 C1 121.2(4) . . ?
C3 C2 C1 122.0(4) . . ?
C2 C3 C4 122.7(3) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 118.3(2) . . ?
C6 C5 C8 121.0(3) . . ?
C4 C5 C8 120.7(2) . . ?
C5 C8 S1 108.09(16) . . ?
C5 C8 H8A 110.1 . . ?
S1 C8 H8A 110.1 . . ?
C5 C8 H8B 110.1 . . ?
S1 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N2 C9 C10 104.86(19) . . ?
N2 C9 S1 121.35(18) . . ?
C10 C9 S1 133.72(19) . . ?
N1 C10 C9 110.9(2) . . ?
N1 C10 C11 119.0(2) . . ?
C9 C10 C11 130.1(2) . . ?
C16 C11 C12 117.4(2) . . ?
C16 C11 C10 118.9(2) . . ?
C12 C11 C10 123.7(2) . . ?
C11 C16 C15 122.3(2) . . ?
C11 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C14 C15 C16 118.5(2) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 Cl1 119.0(2) . . ?
C13 C14 Cl1 119.7(2) . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.4(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
N1 C17 C18 130.6(2) . . ?
N1 C17 N2 111.2(2) . . ?
C18 C17 N2 118.3(2) . . ?
C2 C7 C6 121.2(3) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C5 C6 C7 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C20 C21 N2 118.3(3) . . ?
C20 C21 H21 120.9 . . ?
N2 C21 H21 120.9 . . ?
C21 C20 C19 121.5(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?

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
C7 C2 C3 C4 2.3(5) . . . . ?
C1 C2 C3 C4 -177.8(3) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C3 C4 C5 C8 179.5(2) . . . . ?
C6 C5 C8 S1 75.7(3) . . . . ?
C4 C5 C8 S1 -103.8(2) . . . . ?
C9 S1 C8 C5 162.61(19) . . . . ?
C21 N2 C9 C10 -178.7(2) . . . . ?
C17 N2 C9 C10 0.1(2) . . . . ?
C21 N2 C9 S1 -1.5(3) . . . . ?
C17 N2 C9 S1 177.40(15) . . . . ?
C8 S1 C9 N2 100.67(19) . . . . ?
C8 S1 C9 C10 -83.0(2) . . . . ?
C17 N1 C10 C9 0.7(2) . . . . ?
C17 N1 C10 C11 -179.86(19) . . . . ?
N2 C9 C10 N1 -0.5(2) . . . . ?
S1 C9 C10 N1 -177.31(17) . . . . ?
N2 C9 C10 C11 -179.8(2) . . . . ?
S1 C9 C10 C11 3.4(4) . . . . ?
N1 C10 C11 C16 -8.7(3) . . . . ?
C9 C10 C11 C16 170.5(2) . . . . ?
N1 C10 C11 C12 170.8(2) . . . . ?
C9 C10 C11 C12 -9.9(4) . . . . ?
C12 C11 C16 C15 1.7(4) . . . . ?
C10 C11 C16 C15 -178.7(2) . . . . ?
C11 C16 C15 C14 -0.6(4) . . . . ?
C16 C15 C14 C13 -0.8(4) . . . . ?
C16 C15 C14 Cl1 178.3(2) . . . . ?
C16 C11 C12 C13 -1.7(4) . . . . ?
C10 C11 C12 C13 178.8(2) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C15 C14 C13 C12 0.9(4) . . . . ?
Cl1 C14 C13 C12 -178.2(2) . . . . ?
C10 N1 C17 C18 178.4(2) . . . . ?
C10 N1 C17 N2 -0.7(2) . . . . ?
C21 N2 C17 N1 179.3(2) . . . . ?
C9 N2 C17 N1 0.3(2) . . . . ?
C21 N2 C17 C18 0.2(3) . . . . ?
C9 N2 C17 C18 -178.8(2) . . . . ?
C3 C2 C7 C6 -1.9(5) . . . . ?
C1 C2 C7 C6 178.2(3) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C8 C5 C6 C7 -179.1(3) . . . . ?
C2 C7 C6 C5 0.5(5) . . . . ?
C9 N2 C21 C20 178.4(2) . . . . ?
C17 N2 C21 C20 -0.3(4) . . . . ?
N2 C21 C20 C19 0.0(4) . . . . ?
C21 C20 C19 C18 0.4(5) . . . . ?
C20 C19 C18 C17 -0.5(4) . . . . ?
N1 C17 C18 C19 -178.7(3) . . . . ?
N2 C17 C18 C19 0.2(4) . . . . ?

_refine_diff_density_max         0.325
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.041

