# Supplementary Information (SI) for CrystEngComm.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2413986'
loop_
_audit_author_name
_audit_author_address
'Kang Zuo'
;Jiangsu University Of Science And Technology
China
;
_audit_update_record             
;
2025-01-01 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;
_audit_creation_date             2024-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Cl4 Cu, C5 H14 N2'
_chemical_formula_sum            'C5 H14 Cl4 Cu N2'
_chemical_formula_weight         307.52
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   8.9767(9)
_cell_length_b                   9.9167(11)
_cell_length_c                   13.7275(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1222.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3134
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.532
_cell_measurement_theta_min      2.711
_shelx_estimated_absorpt_T_max   0.762
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    2.618
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5709
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.605
_diffrn_reflns_theta_min         2.711
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  BRUKERCCD41
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2492
_reflns_number_total             2702
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.034(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.091
_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)+(0.0337P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0754
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.966(18)
 0.034(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 N1(H1)
3.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C2(H2C,H2D), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cu1 Cu 0.71141(5) 0.43190(4) 0.60187(3) 0.03316(14) Uani 1 1 d . . . . .
Cl1 Cl 0.51947(12) 0.58091(11) 0.59524(8) 0.0482(3) Uani 1 1 d . . . . .
Cl2 Cl 0.89632(11) 0.58279(10) 0.61511(9) 0.0460(3) Uani 1 1 d . . . . .
Cl3 Cl 0.78132(12) 0.28617(10) 0.71948(7) 0.0400(2) Uani 1 1 d . . . . .
Cl4 Cl 0.61332(12) 0.28365(10) 0.49757(7) 0.0413(2) Uani 1 1 d . . . . .
N1 N 0.2136(3) 0.6758(3) 0.2902(2) 0.0279(6) Uani 1 1 d . . . . .
H1 H 0.2499 0.7524 0.3285 0.033 Uiso 1 1 calc R . . . .
N2 N 0.3381(3) 0.4711(3) 0.4132(2) 0.0342(7) Uani 1 1 d . . . . .
H2A H 0.3079 0.3872 0.3828 0.041 Uiso 1 1 calc R . . . .
H2B H 0.3957 0.4490 0.4709 0.041 Uiso 1 1 calc R . . . .
C1 C 0.1306(5) 0.7305(5) 0.2034(3) 0.0443(10) Uani 1 1 d . . . . .
H1A H 0.1907 0.7970 0.1712 0.066 Uiso 1 1 calc GR . . . .
H1B H 0.0391 0.7710 0.2247 0.066 Uiso 1 1 calc GR . . . .
H1C H 0.1090 0.6583 0.1590 0.066 Uiso 1 1 calc GR . . . .
C2 C 0.1170(4) 0.5915(4) 0.3543(3) 0.0334(8) Uani 1 1 d . . . . .
H2C H 0.0831 0.5127 0.3188 0.040 Uiso 1 1 calc R . . . .
H2D H 0.0302 0.6430 0.3740 0.040 Uiso 1 1 calc R . . . .
C3 C 0.2028(4) 0.5483(4) 0.4426(3) 0.0363(8) Uani 1 1 d . . . . .
H3A H 0.2321 0.6271 0.4799 0.044 Uiso 1 1 calc R . . . .
H3B H 0.1402 0.4924 0.4836 0.044 Uiso 1 1 calc R . . . .
C4 C 0.3450(4) 0.5955(4) 0.2577(3) 0.0355(9) Uani 1 1 d . . . . .
H4A H 0.4075 0.6504 0.2158 0.043 Uiso 1 1 calc R . . . .
H4B H 0.3116 0.5181 0.2204 0.043 Uiso 1 1 calc R . . . .
C5 C 0.4336(4) 0.5487(4) 0.3441(3) 0.0365(9) Uani 1 1 d . . . . .
H5A H 0.5152 0.4922 0.3221 0.044 Uiso 1 1 calc R . . . .
H5B H 0.4757 0.6261 0.3773 0.044 Uiso 1 1 calc R . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0351(2) 0.0242(2) 0.0402(3) -0.0014(2) -0.0027(2) 0.0022(2)
Cl1 0.0504(5) 0.0324(5) 0.0619(7) -0.0142(6) -0.0211(5) 0.0151(4)
Cl2 0.0342(5) 0.0304(5) 0.0734(7) -0.0038(5) 0.0067(5) -0.0016(4)
Cl3 0.0431(5) 0.0335(4) 0.0435(5) 0.0031(4) -0.0110(4) 0.0001(5)
Cl4 0.0515(6) 0.0317(5) 0.0406(5) -0.0093(5) -0.0080(4) 0.0091(4)
N1 0.0265(13) 0.0275(14) 0.0297(16) 0.0000(12) -0.0010(13) -0.0007(13)
N2 0.0355(15) 0.0285(15) 0.0385(19) 0.0042(14) -0.0005(14) 0.0031(13)
C1 0.040(2) 0.055(2) 0.038(2) 0.004(2) -0.0090(18) 0.009(2)
C2 0.0259(16) 0.0268(18) 0.047(2) -0.0021(17) 0.0072(16) -0.0032(15)
C3 0.043(2) 0.0292(18) 0.037(2) 0.0031(17) 0.0136(17) -0.0002(18)
C4 0.0274(17) 0.041(2) 0.038(2) 0.0013(18) 0.0081(15) 0.0047(16)
C5 0.0276(17) 0.041(2) 0.041(2) 0.006(2) -0.0003(15) 0.0027(16)

_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 Cl1 2.2717(10) . ?
Cu1 Cl2 2.2421(11) . ?
Cu1 Cl3 2.2558(11) . ?
Cu1 Cl4 2.2331(11) . ?
N1 H1 0.9800 . ?
N1 C1 1.506(5) . ?
N1 C2 1.492(5) . ?
N1 C4 1.491(5) . ?
N2 H2A 0.9700 . ?
N2 H2B 0.9700 . ?
N2 C3 1.491(5) . ?
N2 C5 1.493(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C2 C3 1.499(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.502(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 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
Cl2 Cu1 Cl1 97.50(4) . . ?
Cl2 Cu1 Cl3 99.41(4) . . ?
Cl3 Cu1 Cl1 131.02(5) . . ?
Cl4 Cu1 Cl1 95.94(4) . . ?
Cl4 Cu1 Cl2 141.56(5) . . ?
Cl4 Cu1 Cl3 98.44(4) . . ?
C1 N1 H1 108.1 . . ?
C2 N1 H1 108.1 . . ?
C2 N1 C1 112.4(3) . . ?
C2 N1 C4 109.7(3) . . ?
C4 N1 H1 108.1 . . ?
C4 N1 C1 110.3(3) . . ?
H2A N2 H2B 107.9 . . ?
C3 N2 H2A 109.2 . . ?
C3 N2 H2B 109.2 . . ?
C3 N2 C5 112.0(3) . . ?
C5 N2 H2A 109.2 . . ?
C5 N2 H2B 109.2 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2C 109.7 . . ?
N1 C2 H2D 109.7 . . ?
N1 C2 C3 109.8(3) . . ?
H2C C2 H2D 108.2 . . ?
C3 C2 H2C 109.7 . . ?
C3 C2 H2D 109.7 . . ?
N2 C3 C2 110.3(3) . . ?
N2 C3 H3A 109.6 . . ?
N2 C3 H3B 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N1 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
N1 C4 C5 110.4(3) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
N2 C5 C4 110.9(3) . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -58.4(4) . . . . ?
N1 C4 C5 N2 55.7(4) . . . . ?
C1 N1 C2 C3 -176.0(3) . . . . ?
C1 N1 C4 C5 176.2(3) . . . . ?
C2 N1 C4 C5 -59.4(4) . . . . ?
C3 N2 C5 C4 -53.9(4) . . . . ?
C4 N1 C2 C3 60.8(4) . . . . ?
C5 N2 C3 C2 55.2(4) . . . . ?

_shelx_res_file                  
;
TITL 1_a.res in P2(1)2(1)2(1)
CELL 0.71073 8.9767 9.9167 13.7275 90 90 90
ZERR 4 0.0009 0.0011 0.0016 0 0 0
LATT -1
SYMM 0.5+X,0.5-Y,-Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5-X,-Y,0.5+Z
SFAC C H Cl Cu N
UNIT 20 56 16 4 8

L.S. 50
PLAN  -3 0 0
SIZE 0.13 0.12 0.11
TEMP 23
HTAB
BOND $H
CONF
fmap 2
acta
TWIN -1 0 0 0 -1 0 0 0 -1 2
OMIT 1 0 2
REM <olex2.extras>
REM <HklSrc "%.\\1_a.hkl">
REM </olex2.extras>

WGHT    0.033700
BASF   0.03408
FVAR       0.65189
CU1   4    0.711412    0.431901    0.601868    11.00000    0.03512    0.02416 =
         0.04021   -0.00142   -0.00265    0.00224
CL1   3    0.519473    0.580914    0.595241    11.00000    0.05039    0.03238 =
         0.06194   -0.01422   -0.02114    0.01508
CL2   3    0.896318    0.582792    0.615109    11.00000    0.03420    0.03037 =
         0.07340   -0.00380    0.00668   -0.00162
CL3   3    0.781322    0.286171    0.719477    11.00000    0.04308    0.03349 =
         0.04345    0.00308   -0.01100    0.00013
CL4   3    0.613317    0.283652    0.497565    11.00000    0.05154    0.03173 =
         0.04063   -0.00932   -0.00805    0.00908
N1    5    0.213587    0.675783    0.290153    11.00000    0.02647    0.02746 =
         0.02972    0.00003   -0.00101   -0.00067
AFIX  13
H1    2    0.249950    0.752355    0.328509    11.00000   -1.20000
AFIX   0
N2    5    0.338111    0.471050    0.413226    11.00000    0.03552    0.02846 =
         0.03853    0.00419   -0.00052    0.00307
AFIX  23
H2A   2    0.307859    0.387153    0.382756    11.00000   -1.20000
H2B   2    0.395655    0.448989    0.470872    11.00000   -1.20000
AFIX   0
C1    1    0.130562    0.730474    0.203433    11.00000    0.03973    0.05519 =
         0.03797    0.00434   -0.00905    0.00898
AFIX 137
H1A   2    0.190683    0.796969    0.171223    11.00000   -1.50000
H1B   2    0.039097    0.771043    0.224749    11.00000   -1.50000
H1C   2    0.108966    0.658281    0.159033    11.00000   -1.50000
AFIX   0
C2    1    0.117020    0.591510    0.354284    11.00000    0.02592    0.02679 =
         0.04746   -0.00213    0.00718   -0.00322
AFIX  23
H2C   2    0.083126    0.512701    0.318780    11.00000   -1.20000
H2D   2    0.030215    0.642953    0.374031    11.00000   -1.20000
AFIX   0
C3    1    0.202803    0.548285    0.442592    11.00000    0.04252    0.02916 =
         0.03711    0.00311    0.01361   -0.00024
AFIX  23
H3A   2    0.232081    0.627054    0.479854    11.00000   -1.20000
H3B   2    0.140173    0.492368    0.483627    11.00000   -1.20000
AFIX   0
C4    1    0.345033    0.595527    0.257670    11.00000    0.02742    0.04126 =
         0.03772    0.00133    0.00811    0.00474
AFIX  23
H4A   2    0.407513    0.650406    0.215813    11.00000   -1.20000
H4B   2    0.311598    0.518091    0.220444    11.00000   -1.20000
AFIX   0
C5    1    0.433647    0.548687    0.344091    11.00000    0.02764    0.04073 =
         0.04111    0.00580   -0.00035    0.00275
AFIX  23
H5A   2    0.515197    0.492164    0.322138    11.00000   -1.20000
H5B   2    0.475738    0.626137    0.377333    11.00000   -1.20000
AFIX   0
HKLF 4

REM  1_a.res in P2(1)2(1)2(1)
REM R1 =  0.0315 for    2492 Fo > 4sig(Fo)  and  0.0347 for all    2702 data
REM    111 parameters refined using      0 restraints

END

WGHT      0.0335      0.0000

REM Instructions for potential hydrogen bonds
EQIV $1 x-1/2, -y+3/2, -z+1
HTAB N1 Cl1_$1
HTAB N1 Cl2_$1
EQIV $2 x-1/2, -y+1/2, -z+1
HTAB N2 Cl3_$2
HTAB N2 Cl4_$2
HTAB N2 Cl1
HTAB N2 Cl4
EQIV $3 -x+1, y+1/2, -z+1/2
HTAB C1 Cl4_$3
HTAB C1 Cl1_$1
EQIV $4 -x+1/2, -y+1, z-1/2
HTAB C1 Cl3_$4
HTAB C1 Cl1_$4
HTAB C2 Cl1_$1
EQIV $5 x-1, y, z
HTAB C3 Cl2_$5
HTAB C3 Cl4_$2
EQIV $6 -x+3/2, -y+1, z-1/2
HTAB C4 Cl3_$6
HTAB C5 Cl2_$1

REM Highest difference peak  0.413,  deepest hole -0.733,  1-sigma level  0.111
Q1    1   0.5811  0.5946  0.5479  11.00000  0.05    0.41
Q2    1   0.7797  0.2662  0.5811  11.00000  0.05    0.36
Q3    1   0.5555  0.4747  0.5170  11.00000  0.05    0.32
;
_shelx_res_checksum              55503
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.966(18)
2 0.034(18)

####################################################################### 
# 
# 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 2413987'
loop_
_audit_author_name
_audit_author_address
'Kang Zuo'
;Jiangsu University Of Science And Technology
China
;
_audit_update_record             
;
2025-01-01 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;
_audit_creation_date             2024-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Cl4 Cu, C6 H15 N2'
_chemical_formula_sum            'C6 H15 Cl4 Cu N2'
_chemical_formula_weight         320.54
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   7.5307(12)
_cell_length_b                   9.9035(17)
_cell_length_c                   17.459(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1302.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4046
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.774
_shelx_estimated_absorpt_T_min   0.740
_exptl_absorpt_coefficient_mu    2.460
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8049
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.709
_diffrn_reflns_theta_min         2.364
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.718
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                2705
_reflns_number_total             3024
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 
;
 Flack x determined using 1036 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.022(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         3024
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.006
_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)+(0.0416P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0862
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N0AA(H0AA)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cu1 Cu 0.78192(7) 0.48191(5) 0.61349(3) 0.03403(15) Uani 1 1 d . . . . .
Cl1 Cl 1.01016(17) 0.34588(11) 0.63543(7) 0.0483(3) Uani 1 1 d . . . . .
Cl2 Cl 0.58362(17) 0.31771(11) 0.58725(7) 0.0471(3) Uani 1 1 d . . . . .
Cl3 Cl 0.67712(16) 0.63049(11) 0.52707(6) 0.0422(3) Uani 1 1 d . . . . .
Cl4 Cl 0.8400(2) 0.63346(12) 0.70373(7) 0.0621(4) Uani 1 1 d . . . . .
N0AA N 0.6456(5) 0.8998(3) 0.65098(19) 0.0355(8) Uani 1 1 d . . . . .
H0AA H 0.6939 0.8102 0.6395 0.043 Uiso 1 1 calc R . . . .
N1 N 0.8786(5) 1.0646(4) 0.5594(2) 0.0385(8) Uani 1 1 d . . . . .
H1 H 0.9195 1.1394 0.5417 0.046 Uiso 1 1 calc R . . . .
C2 C 0.7360(6) 0.9853(4) 0.5232(2) 0.0382(9) Uani 1 1 d . . . . .
H2A H 0.7833 0.8992 0.5064 0.046 Uiso 1 1 calc R . . . .
H2B H 0.6927 1.0331 0.4785 0.046 Uiso 1 1 calc R . . . .
C3 C 0.5854(6) 0.9615(5) 0.5773(3) 0.0377(10) Uani 1 1 d . . . . .
H3A H 0.5271 1.0468 0.5880 0.045 Uiso 1 1 calc R . . . .
H3B H 0.4994 0.9023 0.5533 0.045 Uiso 1 1 calc R . . . .
C4 C 0.4976(8) 0.8825(6) 0.7068(3) 0.0649(16) Uani 1 1 d . . . . .
H4A H 0.4413 0.9693 0.7152 0.078 Uiso 1 1 calc R . . . .
H4B H 0.5461 0.8523 0.7553 0.078 Uiso 1 1 calc R . . . .
C5 C 0.3587(8) 0.7823(7) 0.6802(4) 0.078(2) Uani 1 1 d . . . . .
H5A H 0.3069 0.8132 0.6332 0.118 Uiso 1 1 calc GR . . . .
H5B H 0.2679 0.7742 0.7186 0.118 Uiso 1 1 calc GR . . . .
H5C H 0.4133 0.6958 0.6722 0.118 Uiso 1 1 calc GR . . . .
C6 C 0.9423(6) 0.9986(5) 0.6303(2) 0.0427(11) Uani 1 1 d . . . . .
H6A H 1.0350 1.0529 0.6536 0.051 Uiso 1 1 calc R . . . .
H6B H 0.9917 0.9107 0.6182 0.051 Uiso 1 1 calc R . . . .
C7 C 0.7914(7) 0.9828(5) 0.6852(2) 0.0447(11) Uani 1 1 d . . . . .
H7A H 0.7457 1.0711 0.6987 0.054 Uiso 1 1 calc R . . . .
H7B H 0.8337 0.9396 0.7316 0.054 Uiso 1 1 calc R . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0462(3) 0.0235(2) 0.0324(3) -0.00030(18) -0.0044(2) 0.0020(2)
Cl1 0.0535(7) 0.0375(6) 0.0540(7) -0.0017(5) -0.0120(5) 0.0096(5)
Cl2 0.0554(7) 0.0283(5) 0.0576(7) 0.0047(5) -0.0123(6) -0.0060(5)
Cl3 0.0570(7) 0.0296(5) 0.0401(5) 0.0070(4) -0.0100(5) -0.0007(5)
Cl4 0.0992(11) 0.0332(5) 0.0538(7) -0.0128(5) -0.0360(7) 0.0141(7)
N0AA 0.049(2) 0.0264(17) 0.0310(17) 0.0044(14) 0.0110(17) 0.0087(15)
N1 0.047(2) 0.0310(17) 0.0377(19) 0.0030(15) 0.0010(17) -0.0082(17)
C2 0.051(2) 0.038(2) 0.0260(18) 0.0063(17) -0.0015(18) -0.007(2)
C3 0.039(2) 0.033(2) 0.041(2) 0.0073(18) -0.0016(19) 0.0011(19)
C4 0.077(4) 0.062(3) 0.056(3) 0.008(3) 0.037(3) 0.007(3)
C5 0.060(4) 0.086(4) 0.090(5) 0.039(4) 0.032(4) -0.002(4)
C6 0.045(2) 0.040(3) 0.043(2) -0.008(2) -0.0108(19) 0.002(2)
C7 0.068(3) 0.040(2) 0.0260(19) -0.0051(18) -0.006(2) 0.004(3)

_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 Cl1 2.2172(12) . ?
Cu1 Cl2 2.2548(13) . ?
Cu1 Cl3 2.2505(11) . ?
Cu1 Cl4 2.2195(12) . ?
N0AA H0AA 0.9800 . ?
N0AA C3 1.494(5) . ?
N0AA C4 1.490(6) . ?
N0AA C7 1.496(6) . ?
N1 H1 0.8600 . ?
N1 C2 1.473(6) . ?
N1 C6 1.480(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.495(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.515(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.493(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 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
Cl1 Cu1 Cl2 96.34(5) . . ?
Cl1 Cu1 Cl3 141.72(5) . . ?
Cl1 Cu1 Cl4 97.78(5) . . ?
Cl3 Cu1 Cl2 95.92(5) . . ?
Cl4 Cu1 Cl2 139.68(6) . . ?
Cl4 Cu1 Cl3 95.90(5) . . ?
C3 N0AA H0AA 107.9 . . ?
C3 N0AA C7 110.0(3) . . ?
C4 N0AA H0AA 107.9 . . ?
C4 N0AA C3 112.5(4) . . ?
C4 N0AA C7 110.6(4) . . ?
C7 N0AA H0AA 107.9 . . ?
C2 N1 H1 124.5 . . ?
C2 N1 C6 111.1(3) . . ?
C6 N1 H1 124.5 . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
N1 C2 C3 111.5(4) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
N0AA C3 C2 112.2(4) . . ?
N0AA C3 H3A 109.2 . . ?
N0AA C3 H3B 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N0AA C4 H4A 109.0 . . ?
N0AA C4 H4B 109.0 . . ?
N0AA C4 C5 113.1(5) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.7 . . ?
N1 C6 H6B 109.7 . . ?
N1 C6 C7 109.6(4) . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
N0AA C7 H7A 109.4 . . ?
N0AA C7 H7B 109.4 . . ?
C6 C7 N0AA 111.1(3) . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N0AA -53.6(5) . . . . ?
N1 C6 C7 N0AA 59.2(5) . . . . ?
C2 N1 C6 C7 -58.7(5) . . . . ?
C3 N0AA C4 C5 65.4(6) . . . . ?
C3 N0AA C7 C6 -56.3(5) . . . . ?
C4 N0AA C3 C2 177.0(4) . . . . ?
C4 N0AA C7 C6 178.9(4) . . . . ?
C6 N1 C2 C3 56.1(5) . . . . ?
C7 N0AA C3 C2 53.3(5) . . . . ?
C7 N0AA C4 C5 -171.3(4) . . . . ?

_shelx_res_file                  
;
TITL 1_a.res in P2(1)2(1)2(1)
CELL 0.71073 7.5307 9.9035 17.4593 90 90 90
ZERR 4 0.0012 0.0017 0.0031 0 0 0
LATT -1
SYMM 0.5+X,0.5-Y,-Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5-X,-Y,0.5+Z
SFAC C H Cl Cu N
UNIT 24 60 16 4 8

L.S. 50
PLAN  -3 0 0
SIZE 0.13 0.12 0.11
TEMP 23
HTAB
BOND $H
CONF
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\1.hkl">
REM </olex2.extras>

WGHT    0.041600
FVAR       0.71971
CU1   4    0.781916    0.481906    0.613488    11.00000    0.04623    0.02346 =
         0.03240   -0.00030   -0.00440    0.00204
CL1   3    1.010162    0.345880    0.635429    11.00000    0.05348    0.03747 =
         0.05396   -0.00175   -0.01201    0.00958
CL2   3    0.583619    0.317715    0.587249    11.00000    0.05545    0.02826 =
         0.05756    0.00470   -0.01232   -0.00604
CL3   3    0.677123    0.630493    0.527069    11.00000    0.05698    0.02958 =
         0.04014    0.00703   -0.00999   -0.00069
CL4   3    0.840007    0.633462    0.703727    11.00000    0.09925    0.03316 =
         0.05380   -0.01276   -0.03598    0.01414
N0AA  5    0.645642    0.899813    0.650976    11.00000    0.04916    0.02643 =
         0.03100    0.00436    0.01101    0.00866
AFIX  13
H0AA  2    0.693897    0.810172    0.639486    11.00000   -1.20000
AFIX   0
N1    5    0.878610    1.064587    0.559442    11.00000    0.04674    0.03100 =
         0.03770    0.00304    0.00101   -0.00818
AFIX  43
H1    2    0.919499    1.139401    0.541712    11.00000   -1.20000
AFIX   0
C2    1    0.736024    0.985326    0.523239    11.00000    0.05093    0.03769 =
         0.02600    0.00630   -0.00145   -0.00689
AFIX  23
H2A   2    0.783305    0.899170    0.506433    11.00000   -1.20000
H2B   2    0.692719    1.033085    0.478475    11.00000   -1.20000
AFIX   0
C3    1    0.585442    0.961539    0.577349    11.00000    0.03935    0.03264 =
         0.04122    0.00733   -0.00164    0.00112
AFIX  23
H3A   2    0.527064    1.046791    0.588033    11.00000   -1.20000
H3B   2    0.499389    0.902302    0.553267    11.00000   -1.20000
AFIX   0
C4    1    0.497638    0.882523    0.706751    11.00000    0.07700    0.06214 =
         0.05555    0.00756    0.03703    0.00651
AFIX  23
H4A   2    0.441256    0.969320    0.715193    11.00000   -1.20000
H4B   2    0.546115    0.852337    0.755293    11.00000   -1.20000
AFIX   0
C5    1    0.358702    0.782269    0.680240    11.00000    0.06003    0.08557 =
         0.08955    0.03915    0.03238   -0.00156
AFIX 137
H5A   2    0.306851    0.813202    0.633173    11.00000   -1.50000
H5B   2    0.267900    0.774236    0.718563    11.00000   -1.50000
H5C   2    0.413307    0.695836    0.672184    11.00000   -1.50000
AFIX   0
C6    1    0.942271    0.998567    0.630340    11.00000    0.04514    0.03979 =
         0.04312   -0.00817   -0.01075    0.00240
AFIX  23
H6A   2    1.034996    1.052855    0.653552    11.00000   -1.20000
H6B   2    0.991673    0.910684    0.618192    11.00000   -1.20000
AFIX   0
C7    1    0.791444    0.982771    0.685155    11.00000    0.06826    0.03971 =
         0.02603   -0.00509   -0.00555    0.00409
AFIX  23
H7A   2    0.745683    1.071139    0.698739    11.00000   -1.20000
H7B   2    0.833678    0.939647    0.731593    11.00000   -1.20000
AFIX   0
HKLF 4

REM  1_a.res in P2(1)2(1)2(1)
REM R1 =  0.0351 for    2705 Fo > 4sig(Fo)  and  0.0394 for all    3024 data
REM    119 parameters refined using      0 restraints

END

WGHT      0.0416      0.0000

REM Instructions for potential hydrogen bonds
HTAB N0AA Cl3
HTAB N0AA Cl4
EQIV $1 x, y+1, z
HTAB N1 Cl1_$1
EQIV $2 x+1/2, -y+3/2, -z+1
HTAB N1 Cl2_$2
HTAB C2 Cl3
EQIV $3 x-1/2, -y+3/2, -z+1
HTAB C2 Cl1_$3
HTAB C3 Cl2_$1
HTAB C3 Cl3_$3
EQIV $4 -x+1, y+1/2, -z+3/2
HTAB C4 Cl2_$4
HTAB C6 Cl1_$1
EQIV $5 -x+2, y+1/2, -z+3/2
HTAB C6 Cl4_$5
HTAB C6 Cl3_$2
HTAB C7 Cl1_$5

REM Highest difference peak  0.467,  deepest hole -0.963,  1-sigma level  0.110
Q1    1   0.9224  0.6499  0.6694  11.00000  0.05    0.47
Q2    1   0.6774  0.7435  0.5640  11.00000  0.05    0.37
Q3    1   0.6478  0.3140  0.5493  11.00000  0.05    0.36
;
_shelx_res_checksum              40921
_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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2413988'
loop_
_audit_author_name
_audit_author_address
'Kang Zuo'
;Jiangsu University Of Science And Technology
China
;
_audit_update_record             
;
2025-01-01 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;
_audit_creation_date             2024-11-27
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Cu, C6 H15 F N2'
_chemical_formula_sum            'C6 H15 Cl4 Cu F N2'
_chemical_formula_weight         339.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
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                   7.5451(5)
_cell_length_b                   17.9299(11)
_cell_length_c                   9.7675(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.460(4)
_cell_angle_gamma                90
_cell_volume                     1290.25(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3792
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.486
_cell_measurement_theta_min      3.108
_shelx_estimated_absorpt_T_max   0.771
_shelx_estimated_absorpt_T_min   0.737
_exptl_absorpt_coefficient_mu    2.499
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7321
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         2.419
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  BRUKERCCD41
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2605
_reflns_number_total             2951
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2951
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.081
_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)+(0.0387P)²+0.5629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0748
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), N5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Cu1 Cu 0.31071(4) 0.59023(2) 0.72748(2) 0.02845(9) Uani 1 1 d . . . . .
Cl1 Cl 0.08919(8) 0.58382(4) 0.85490(6) 0.04051(15) Uani 1 1 d . . . . .
Cl2 Cl 0.24791(7) 0.48654(3) 0.59862(5) 0.03186(13) Uani 1 1 d . . . . .
Cl3 Cl 0.54797(9) 0.62982(4) 0.88412(6) 0.04706(17) Uani 1 1 d . . . . .
Cl4 Cl 0.28867(8) 0.67277(3) 0.55018(5) 0.03584(14) Uani 1 1 d . . . . .
F1 F 0.2292(2) 0.78501(9) -0.08115(16) 0.0589(4) Uani 1 1 d . . . . .
N2 N 0.2754(2) 0.67472(9) 0.13495(17) 0.0222(3) Uani 1 1 d . . . . .
C1 C 0.2976(3) 0.80699(13) 0.0573(3) 0.0389(5) Uani 1 1 d . . . . .
H1A H 0.199087 0.823463 0.099380 0.047 Uiso 1 1 calc R U . . .
H1B H 0.381400 0.848230 0.059499 0.047 Uiso 1 1 calc R U . . .
C2 C 0.3932(3) 0.74248(12) 0.1377(2) 0.0321(5) Uani 1 1 d . . . . .
H2A H 0.437899 0.757567 0.234392 0.039 Uiso 1 1 calc R U . . .
H2B H 0.497358 0.729395 0.099262 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1068(3) 0.69156(12) 0.1867(2) 0.0309(5) Uani 1 1 d . . . . .
H3A H 0.032576 0.726297 0.122753 0.037 Uiso 1 1 calc R U . . .
H3B H 0.140220 0.715441 0.277722 0.037 Uiso 1 1 calc R U . . .
C4 C -0.0030(3) 0.62258(13) 0.1991(2) 0.0327(5) Uani 1 1 d . . . . .
H4A H -0.105187 0.635630 0.239893 0.039 Uiso 1 1 calc R U . . .
H4B H -0.050178 0.602021 0.106504 0.039 Uiso 1 1 calc R U . . .
N5 N 0.1106(2) 0.56580(10) 0.28805(18) 0.0290(4) Uani 1 1 d . . . . .
H5A H 0.148479 0.583763 0.374366 0.035 Uiso 1 1 calc R U . . .
H5B H 0.044382 0.525265 0.293345 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2699(3) 0.54544(12) 0.2295(2) 0.0303(4) Uani 1 1 d . . . . .
H6A H 0.228854 0.523452 0.137408 0.036 Uiso 1 1 calc R U . . .
H6B H 0.342739 0.508708 0.289595 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3838(3) 0.61357(12) 0.2185(2) 0.0269(4) Uani 1 1 d . . . . .
H7A H 0.436133 0.631862 0.311962 0.032 Uiso 1 1 calc R U . . .
H7B H 0.482770 0.599708 0.174616 0.032 Uiso 1 1 calc R U . . .
H2 H 0.240(3) 0.6600(14) 0.052(3) 0.032(6) Uiso 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.03196(16) 0.02856(16) 0.02436(14) -0.00335(9) 0.00505(10) -0.00502(10)
Cl1 0.0447(3) 0.0495(4) 0.0314(3) -0.0131(2) 0.0171(2) -0.0176(3)
Cl2 0.0385(3) 0.0249(3) 0.0317(3) -0.00416(19) 0.0065(2) -0.0014(2)
Cl3 0.0404(3) 0.0551(4) 0.0401(3) -0.0116(3) -0.0036(2) -0.0065(3)
Cl4 0.0453(3) 0.0317(3) 0.0294(3) 0.0009(2) 0.0058(2) -0.0113(2)
F1 0.0728(11) 0.0515(10) 0.0422(8) 0.0135(7) -0.0103(8) -0.0005(8)
N2 0.0254(8) 0.0210(8) 0.0192(8) 0.0011(6) 0.0029(6) 0.0000(7)
C1 0.0417(13) 0.0274(12) 0.0452(13) 0.0063(10) 0.0042(10) -0.0050(10)
C2 0.0322(11) 0.0260(11) 0.0358(11) 0.0040(9) 0.0022(9) -0.0070(9)
C3 0.0302(11) 0.0269(11) 0.0374(11) 0.0056(9) 0.0116(9) 0.0077(9)
C4 0.0262(11) 0.0387(13) 0.0338(11) 0.0072(9) 0.0077(9) 0.0017(9)
N5 0.0304(9) 0.0281(9) 0.0280(9) 0.0050(7) 0.0051(7) -0.0055(8)
C6 0.0350(11) 0.0214(10) 0.0343(11) 0.0020(8) 0.0070(9) 0.0029(9)
C7 0.0245(10) 0.0262(11) 0.0297(10) 0.0048(8) 0.0054(8) 0.0041(8)

_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 Cl1 2.2920(6) . ?
Cu1 Cl2 2.2379(6) . ?
Cu1 Cl3 2.2062(6) . ?
Cu1 Cl4 2.2566(6) . ?
F1 C1 1.396(3) . ?
N2 C2 1.502(3) . ?
N2 C3 1.497(3) . ?
N2 C7 1.500(3) . ?
N2 H2 0.84(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.494(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.508(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 N5 1.485(3) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 C6 1.483(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.511(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 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
Cl2 Cu1 Cl1 99.96(2) . . ?
Cl2 Cu1 Cl4 98.14(2) . . ?
Cl3 Cu1 Cl1 102.55(3) . . ?
Cl3 Cu1 Cl2 134.34(3) . . ?
Cl3 Cu1 Cl4 103.63(3) . . ?
Cl4 Cu1 Cl1 120.53(3) . . ?
C2 N2 H2 109.5(17) . . ?
C3 N2 C2 111.92(16) . . ?
C3 N2 C7 111.55(15) . . ?
C3 N2 H2 106.1(17) . . ?
C7 N2 C2 109.27(15) . . ?
C7 N2 H2 108.4(17) . . ?
F1 C1 H1A 109.9 . . ?
F1 C1 H1B 109.9 . . ?
F1 C1 C2 109.1(2) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
N2 C2 H2A 108.9 . . ?
N2 C2 H2B 108.9 . . ?
C1 C2 N2 113.57(18) . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
N2 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
N2 C3 C4 112.54(17) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N5 C4 C3 110.55(17) . . ?
N5 C4 H4A 109.5 . . ?
N5 C4 H4B 109.5 . . ?
C4 N5 H5A 109.5 . . ?
C4 N5 H5B 109.5 . . ?
H5A N5 H5B 108.0 . . ?
C6 N5 C4 110.90(16) . . ?
C6 N5 H5A 109.5 . . ?
C6 N5 H5B 109.5 . . ?
N5 C6 H6A 109.6 . . ?
N5 C6 H6B 109.6 . . ?
N5 C6 C7 110.44(17) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
N2 C7 C6 112.19(17) . . ?
N2 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?

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
F1 C1 C2 N2 -57.1(3) . . . . ?
N2 C3 C4 N5 54.6(2) . . . . ?
C2 N2 C3 C4 -173.92(17) . . . . ?
C2 N2 C7 C6 175.65(17) . . . . ?
C3 N2 C2 C1 -55.9(2) . . . . ?
C3 N2 C7 C6 51.4(2) . . . . ?
C3 C4 N5 C6 -58.3(2) . . . . ?
C4 N5 C6 C7 58.7(2) . . . . ?
N5 C6 C7 N2 -55.3(2) . . . . ?
C7 N2 C2 C1 -179.94(19) . . . . ?
C7 N2 C3 C4 -51.1(2) . . . . ?

_shelx_res_file                  
;
TITL 1_a.res in P2(1)/n
    1_a.res
    created by SHELXL-2018/3 at 13:39:01 on 27-Nov-2024
CELL 0.71073 7.5451 17.9299 9.7675 90 102.46 90
ZERR 4 0.0005 0.0011 0.0005 0 0.004 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Cl Cu F N
UNIT 24 60 16 4 4 8

L.S. 99
PLAN  6 0 0
SIZE 0.13 0.12 0.11
TEMP 23
CONF
HTAB
BOND $H
MORE -1
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\1_a.hkl">
REM </olex2.extras>

WGHT    0.038700    0.562900
FVAR       0.66880
CU1   4    0.310710    0.590234    0.727480    11.00000    0.03196    0.02856 =
         0.02436   -0.00335    0.00505   -0.00502
CL1   3    0.089190    0.583818    0.854904    11.00000    0.04466    0.04950 =
         0.03140   -0.01307    0.01712   -0.01763
CL2   3    0.247914    0.486538    0.598620    11.00000    0.03846    0.02489 =
         0.03174   -0.00416    0.00648   -0.00140
CL3   3    0.547974    0.629816    0.884124    11.00000    0.04040    0.05509 =
         0.04012   -0.01156   -0.00359   -0.00652
CL4   3    0.288667    0.672770    0.550183    11.00000    0.04534    0.03174 =
         0.02942    0.00094    0.00579   -0.01131
F1    5    0.229242    0.785012   -0.081149    11.00000    0.07275    0.05153 =
         0.04220    0.01348   -0.01028   -0.00054
N2    6    0.275379    0.674719    0.134953    11.00000    0.02540    0.02103 =
         0.01919    0.00111    0.00289    0.00003
C1    1    0.297603    0.806994    0.057263    11.00000    0.04171    0.02736 =
         0.04516    0.00628    0.00416   -0.00499
AFIX  23
H1A   2    0.199087    0.823463    0.099380    11.00000   -1.20000
H1B   2    0.381400    0.848230    0.059499    11.00000   -1.20000
AFIX   0
C2    1    0.393226    0.742480    0.137729    11.00000    0.03216    0.02603 =
         0.03581    0.00399    0.00222   -0.00698
AFIX  23
H2A   2    0.437899    0.757567    0.234392    11.00000   -1.20000
H2B   2    0.497358    0.729395    0.099262    11.00000   -1.20000
AFIX   0
C3    1    0.106843    0.691557    0.186682    11.00000    0.03024    0.02686 =
         0.03740    0.00557    0.01156    0.00772
AFIX  23
H3A   2    0.032576    0.726297    0.122753    11.00000   -1.20000
H3B   2    0.140220    0.715441    0.277722    11.00000   -1.20000
AFIX   0
C4    1   -0.003010    0.622579    0.199055    11.00000    0.02617    0.03871 =
         0.03376    0.00721    0.00769    0.00170
AFIX  23
H4A   2   -0.105187    0.635630    0.239893    11.00000   -1.20000
H4B   2   -0.050178    0.602021    0.106504    11.00000   -1.20000
AFIX   0
N5    6    0.110642    0.565804    0.288051    11.00000    0.03039    0.02814 =
         0.02800    0.00499    0.00512   -0.00546
AFIX  23
H5A   2    0.148479    0.583763    0.374366    11.00000   -1.20000
H5B   2    0.044382    0.525265    0.293345    11.00000   -1.20000
AFIX   0
C6    1    0.269858    0.545437    0.229547    11.00000    0.03500    0.02136 =
         0.03430    0.00200    0.00701    0.00292
AFIX  23
H6A   2    0.228854    0.523452    0.137408    11.00000   -1.20000
H6B   2    0.342739    0.508708    0.289595    11.00000   -1.20000
AFIX   0
C7    1    0.383843    0.613574    0.218514    11.00000    0.02453    0.02616 =
         0.02974    0.00480    0.00536    0.00413
AFIX  23
H7A   2    0.436133    0.631862    0.311962    11.00000   -1.20000
H7B   2    0.482770    0.599708    0.174616    11.00000   -1.20000
AFIX   0
H2    2    0.240496    0.659996    0.051975    11.00000    0.03182
HKLF 4




REM  1_a.res in P2(1)/n
REM wR2 = 0.0748, GooF = S = 1.081, Restrained GooF = 1.081 for all data
REM R1 = 0.0298 for 2605 Fo > 4sig(Fo) and 0.0349 for all 2951 data
REM 131 parameters refined using 0 restraints

END

WGHT      0.0387      0.5629

REM Instructions for potential hydrogen bonds
EQIV $1 -x+1/2, y+1/2, -z+1/2
HTAB C1 Cl2_$1
EQIV $2 x+1/2, -y+3/2, z+1/2
HTAB C2 F1_$2
EQIV $3 x, y, z-1
HTAB C2 Cl3_$3
EQIV $4 x+1/2, -y+3/2, z-1/2
HTAB C2 Cl4_$4
EQIV $5 x-1/2, -y+3/2, z-1/2
HTAB C3 Cl4_$5
HTAB C3 Cl4
HTAB C4 Cl1_$3
HTAB N5 Cl2
HTAB N5 Cl4
EQIV $6 -x, -y+1, -z+1
HTAB N5 Cl1_$6
HTAB N5 Cl2_$6
HTAB C6 Cl1_$3
HTAB C7 Cl4
HTAB N2 Cl1_$3

REM Highest difference peak  0.659,  deepest hole -0.794,  1-sigma level  0.088
Q1    1   0.1621  0.5502  0.8846  11.00000  0.05    0.66
Q2    1   0.5286  0.5929  0.9187  11.00000  0.05    0.57
Q3    1   0.3741  0.6477  0.5622  11.00000  0.05    0.43
Q4    1   0.4946  0.6604  0.8974  11.00000  0.05    0.31
Q5    1   0.5726  0.6250  0.8210  11.00000  0.05    0.25
Q6    1   0.4413  0.8241  0.3995  11.00000  0.05    0.25
;
_shelx_res_checksum              489
_olex2_submission_special_instructions 'No special instructions were received'
