# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_SNNU-313-Br
_database_code_depnum_ccdc_archive 'CCDC 2191027'
loop_
_audit_author_name
_audit_author_address
'Quan-Guo Zhai'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2022-10-08 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_audit_creation_date             2022-09-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C6 H10 Br Cu2 N3'
_chemical_formula_sum            'C6 H10 Br Cu2 N3'
_chemical_formula_weight         331.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   16.3337(3)
_cell_length_b                   16.3337(3)
_cell_length_c                   20.1543(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5377.0(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      26.264
_cell_measurement_theta_min      2.609
_shelx_estimated_absorpt_T_max   0.461
_shelx_estimated_absorpt_T_min   0.375
_exptl_absorpt_coefficient_mu    6.098
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.5922
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50187
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.494
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2372
_reflns_number_total             2751
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       SMART
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2751
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.128
_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)+(0.0492P)²+8.7491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0891
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6-C5 = C7-C5
 1.54 with sigma of 0.02
 C7-C5 \\sim C6-C5
 with sigma of 0.02
 C3-C2 \\sim C8-C2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7) = Uanis(C6)
Uanis(C8) = Uanis(C3)
4. Others
 Fixed Sof: H2AA(0.5) H2AB(0.5) H2BC(0.5) H2BD(0.5) H5AA(0.5) H5AB(0.5)
 H5BC(0.5) H5BD(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C6(0.5) H6A(0.5)
 H6B(0.5) H6C(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C7(0.5) H7A(0.5) H7B(0.5)
 H7C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2AA,H2AB), C2(H2BC,H2BD), C5(H5AA,H5AB), C5(H5BC,H5BD)
5.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.86921(2) 0.70705(2) 0.43743(2) 0.03883(12) Uani 1 1 d . . . . .
Cu1 Cu 1.00870(3) 0.66773(3) 0.43004(2) 0.05412(16) Uani 1 1 d . . . . .
Cu2 Cu 1.20149(3) 0.61257(3) 0.39387(2) 0.04519(14) Uani 1 1 d . . . . .
N1 N 1.15196(16) 0.57664(16) 0.47277(13) 0.0379(6) Uani 1 1 d . . . . .
N2 N 1.07442(16) 0.60108(15) 0.49149(13) 0.0353(6) Uani 1 1 d . . . . .
N3 N 1.12336(17) 0.51964(16) 0.56937(13) 0.0382(6) Uani 1 1 d . . . . .
C1 C 1.05976(19) 0.56610(18) 0.54914(15) 0.0341(6) Uani 1 1 d . . . . .
C4 C 1.1786(2) 0.5283(2) 0.51961(17) 0.0410(7) Uani 1 1 d . . . . .
C2 C 0.9834(2) 0.5792(2) 0.58757(18) 0.0456(8) Uani 1 1 d D . . . .
H2AA H 0.9528 0.5270 0.5907 0.055 Uiso 0.5 1 calc R U P A 1
H2AB H 0.9484 0.6194 0.5643 0.055 Uiso 0.5 1 calc R U P A 1
H2BC H 0.9655 0.5260 0.6061 0.055 Uiso 0.5 1 calc R U P B 2
H2BD H 0.9402 0.5984 0.5569 0.055 Uiso 0.5 1 calc R U P B 2
C5 C 1.2615(3) 0.4887(3) 0.5194(2) 0.0695(13) Uani 1 1 d D . . . .
H5AA H 1.2560 0.4319 0.5360 0.083 Uiso 0.5 1 calc R U P C 1
H5AB H 1.2815 0.4858 0.4731 0.083 Uiso 0.5 1 calc R U P C 1
H5BC H 1.3025 0.5332 0.5221 0.083 Uiso 0.5 1 calc R U P D 2
H5BD H 1.2661 0.4567 0.5610 0.083 Uiso 0.5 1 calc R U P D 2
C3 C 1.0034(18) 0.6109(12) 0.6584(9) 0.104(5) Uani 0.5 1 d D U P E 1
H3A H 1.0328 0.5684 0.6831 0.156 Uiso 0.5 1 calc R U P E 1
H3B H 0.9524 0.6244 0.6815 0.156 Uiso 0.5 1 calc R U P E 1
H3C H 1.0377 0.6600 0.6552 0.156 Uiso 0.5 1 calc R U P E 1
C6 C 1.3238(9) 0.5323(12) 0.5605(10) 0.164(5) Uani 0.5 1 d D U P F 1
H6A H 1.3077 0.5300 0.6073 0.246 Uiso 0.5 1 calc R U P F 1
H6B H 1.3272 0.5896 0.5464 0.246 Uiso 0.5 1 calc R U P F 1
H6C H 1.3772 0.5061 0.5549 0.246 Uiso 0.5 1 calc R U P F 1
C8 C 0.9913(18) 0.6407(12) 0.6445(9) 0.104(5) Uani 0.5 1 d D U P E 2
H8A H 1.0414 0.6294 0.6696 0.156 Uiso 0.5 1 calc R U P E 2
H8B H 0.9438 0.6359 0.6739 0.156 Uiso 0.5 1 calc R U P E 2
H8C H 0.9938 0.6963 0.6263 0.156 Uiso 0.5 1 calc R U P E 2
C7 C 1.2867(9) 0.4346(12) 0.4650(9) 0.164(5) Uani 0.5 1 d D U P F 2
H7A H 1.3228 0.3917 0.4823 0.246 Uiso 0.5 1 calc R U P F 2
H7B H 1.3159 0.4666 0.4314 0.246 Uiso 0.5 1 calc R U P F 2
H7C H 1.2381 0.4095 0.4450 0.246 Uiso 0.5 1 calc R U P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.3719(6) . ?
Br1 Cu1 2.8605(6) 3_765 ?
Br1 Cu1 2.5584(6) 10_676 ?
Cu1 Br1 2.8606(6) 3_765 ?
Cu1 Br1 2.5585(6) 12_756 ?
Cu1 Cu1 2.7026(10) 3_765 ?
Cu1 Cu1 2.9281(8) 12_756 ?
Cu1 Cu1 2.9281(8) 10_676 ?
Cu1 N2 1.967(3) . ?
Cu2 N1 1.878(3) . ?
Cu2 N3 1.883(3) 8_564 ?
N1 N2 1.381(4) . ?
N1 C4 1.305(4) . ?
N2 C1 1.317(4) . ?
N3 Cu2 1.883(3) 2_645 ?
N3 C1 1.350(4) . ?
N3 C4 1.356(4) . ?
C1 C2 1.483(5) . ?
C4 C5 1.502(5) . ?
C2 H2AA 0.9900 . ?
C2 H2AB 0.9900 . ?
C2 H2BC 0.9900 . ?
C2 H2BD 0.9900 . ?
C2 C3 1.554(13) . ?
C2 C8 1.531(12) . ?
C5 H5AA 0.9900 . ?
C5 H5AB 0.9900 . ?
C5 H5BC 0.9900 . ?
C5 H5BD 0.9900 . ?
C5 C6 1.493(12) . ?
C5 C7 1.467(12) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

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
Cu1 Br1 Cu1 72.76(2) . 10_676 ?
Cu1 Br1 Cu1 61.36(2) . 3_765 ?
Cu1 Br1 Cu1 65.135(18) 10_676 3_765 ?
Br1 Cu1 Br1 110.61(2) . 12_756 ?
Br1 Cu1 Br1 96.732(17) 12_756 3_765 ?
Br1 Cu1 Br1 118.21(2) . 3_765 ?
Br1 Cu1 Cu1 62.42(2) 12_756 10_676 ?
Br1 Cu1 Cu1 50.681(19) 12_756 12_756 ?
Br1 Cu1 Cu1 56.561(15) . 10_676 ?
Br1 Cu1 Cu1 68.26(2) . 3_765 ?
Br1 Cu1 Cu1 52.445(14) 3_765 12_756 ?
Br1 Cu1 Cu1 95.725(15) 3_765 10_676 ?
Br1 Cu1 Cu1 109.330(14) 12_756 3_765 ?
Br1 Cu1 Cu1 107.719(18) . 12_756 ?
Cu1 Cu1 Br1 50.375(19) 3_765 3_765 ?
Cu1 Cu1 Cu1 62.515(11) 3_765 10_676 ?
Cu1 Cu1 Cu1 62.515(11) 3_765 12_756 ?
Cu1 Cu1 Cu1 54.97(2) 12_756 10_676 ?
N2 Cu1 Br1 89.00(8) . 3_765 ?
N2 Cu1 Br1 129.37(8) . . ?
N2 Cu1 Br1 106.96(8) . 12_756 ?
N2 Cu1 Cu1 127.42(8) . 3_765 ?
N2 Cu1 Cu1 122.26(8) . 12_756 ?
N2 Cu1 Cu1 168.77(8) . 10_676 ?
N1 Cu2 N3 165.42(12) . 8_564 ?
N2 N1 Cu2 122.4(2) . . ?
C4 N1 Cu2 131.2(2) . . ?
C4 N1 N2 106.4(3) . . ?
N1 N2 Cu1 119.24(19) . . ?
C1 N2 Cu1 134.1(2) . . ?
C1 N2 N1 106.4(2) . . ?
C1 N3 Cu2 131.9(2) . 2_645 ?
C1 N3 C4 103.3(3) . . ?
C4 N3 Cu2 124.8(2) . 2_645 ?
N2 C1 N3 111.8(3) . . ?
N2 C1 C2 123.4(3) . . ?
N3 C1 C2 124.8(3) . . ?
N1 C4 N3 112.2(3) . . ?
N1 C4 C5 124.0(3) . . ?
N3 C4 C5 123.8(3) . . ?
C1 C2 H2AA 109.5 . . ?
C1 C2 H2AB 109.5 . . ?
C1 C2 H2BC 108.6 . . ?
C1 C2 H2BD 108.6 . . ?
C1 C2 C3 110.6(12) . . ?
C1 C2 C8 114.5(12) . . ?
H2AA C2 H2AB 108.1 . . ?
H2BC C2 H2BD 107.6 . . ?
C3 C2 H2AA 109.5 . . ?
C3 C2 H2AB 109.5 . . ?
C8 C2 H2BC 108.6 . . ?
C8 C2 H2BD 108.6 . . ?
C4 C5 H5AA 108.7 . . ?
C4 C5 H5AB 108.7 . . ?
C4 C5 H5BC 107.1 . . ?
C4 C5 H5BD 107.1 . . ?
H5AA C5 H5AB 107.6 . . ?
H5BC C5 H5BD 106.8 . . ?
C6 C5 C4 114.0(8) . . ?
C6 C5 H5AA 108.7 . . ?
C6 C5 H5AB 108.7 . . ?
C7 C5 C4 120.9(7) . . ?
C7 C5 H5BC 107.1 . . ?
C7 C5 H5BD 107.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N2 C1 N3 174.2(2) . . . . ?
Cu1 N2 C1 C2 -7.8(5) . . . . ?
Cu2 N1 N2 Cu1 5.8(3) . . . . ?
Cu2 N1 N2 C1 -178.8(2) . . . . ?
Cu2 N1 C4 N3 178.6(2) . . . . ?
Cu2 N1 C4 C5 0.1(6) . . . . ?
Cu2 N3 C1 N2 -176.5(2) 2_645 . . . ?
Cu2 N3 C1 C2 5.4(5) 2_645 . . . ?
Cu2 N3 C4 N1 177.3(2) 2_645 . . . ?
Cu2 N3 C4 C5 -4.2(5) 2_645 . . . ?
N1 N2 C1 N3 -0.2(4) . . . . ?
N1 N2 C1 C2 177.8(3) . . . . ?
N1 C4 C5 C6 98.5(11) . . . . ?
N1 C4 C5 C7 -58.5(12) . . . . ?
N2 N1 C4 N3 -0.7(4) . . . . ?
N2 N1 C4 C5 -179.2(4) . . . . ?
N2 C1 C2 C3 -123.8(9) . . . . ?
N2 C1 C2 C8 -100.0(10) . . . . ?
N3 Cu2 N1 N2 -165.8(4) 8_564 . . . ?
N3 Cu2 N1 C4 15.0(7) 8_564 . . . ?
N3 C1 C2 C3 54.0(10) . . . . ?
N3 C1 C2 C8 77.8(10) . . . . ?
N3 C4 C5 C6 -79.8(11) . . . . ?
N3 C4 C5 C7 123.2(11) . . . . ?
C1 N3 C4 N1 0.6(4) . . . . ?
C1 N3 C4 C5 179.1(4) . . . . ?
C4 N1 N2 Cu1 -174.8(2) . . . . ?
C4 N1 N2 C1 0.6(3) . . . . ?
C4 N3 C1 N2 -0.2(4) . . . . ?
C4 N3 C1 C2 -178.2(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.618 -0.855 -0.792 2157.6 259.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_SNNU-314-Br
_database_code_depnum_ccdc_archive 'CCDC 2191024'
loop_
_audit_author_name
_audit_author_address
'Quan-Guo Zhai'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2022-10-08 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_audit_creation_date             2022-09-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C8 H14 Br Cu2 N3'
_chemical_formula_sum            'C8 H14 Br Cu2 N3'
_chemical_formula_weight         359.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   16.5753(17)
_cell_length_b                   16.5753(17)
_cell_length_c                   19.1960(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5273.9(12)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2754
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.971
_cell_measurement_theta_min      2.458
_shelx_estimated_absorpt_T_max   0.317
_shelx_estimated_absorpt_T_min   0.190
_exptl_absorpt_coefficient_mu    6.225
_exptl_absorpt_correction_T_max  0.3165
_exptl_absorpt_correction_T_min  0.1897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   0.3165
_exptl_transmission_factor_min   0.1897
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11570
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_min         1.623
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1475
_reflns_number_total             2328
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2328
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.053
_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)+(0.0377P)²+17.9578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0984
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4'-C3 = C4-C3
 1.54 with sigma of 0.02
 C5-C4 = C5'-C4'
 1.54 with sigma of 0.02
 C8-C7 = C8'-C7'
 1.54 with sigma of 0.02
 C4'-C3 \\sim C4-C3
 with sigma of 0.02
 C5-C4 \\sim C5'-C4'
 with sigma of 0.02
 C7-C6 \\sim C7'-C6
 with sigma of 0.02
 C8'-C7' \\sim C8-C7
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C8') \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7') \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C4') \\sim Ueq, Uanis(C5') \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(H3bc)=Sof(H3bd)=Sof(C4')=Sof(H4'a)=Sof(H4'b)=Sof(C5')=Sof(H5'a)=Sof(H5'b)=
 Sof(H5'c)=1-FVAR(1)
 Sof(H3aa)=Sof(H3ab)=Sof(C4)=Sof(H4a)=Sof(H4b)=Sof(C5)=Sof(H5a)=Sof(H5b)=
 Sof(H5c)=FVAR(1)
 Sof(H6bc)=Sof(H6bd)=Sof(C7')=Sof(H7'a)=Sof(H7'b)=Sof(C8')=Sof(H8'a)=Sof(H8'b)=
 Sof(H8'c)=1-FVAR(2)
 Sof(H6aa)=Sof(H6ab)=Sof(C7)=Sof(H7a)=Sof(H7b)=Sof(C8)=Sof(H8a)=Sof(H8b)=
 Sof(H8c)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3aa,H3ab), C3(H3bc,H3bd), C4(H4a,H4b), C6(H6aa,H6ab), C6(H6bc,H6bd),
 C7(H7a,H7b), C4'(H4'a,H4'b), C7'(H7'a,H7'b)
5.b Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C8(H8a,H8b,H8c), C5'(H5'a,H5'b,H5'c), C8'(H8'a,H8'b,H8'c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Cu2 Cu 0.20692(5) 0.37096(5) 0.08860(4) 0.0682(3) Uani 1 1 d . . . . .
Cu3 Cu 0.00893(5) 0.33285(6) 0.07099(4) 0.0772(3) Uani 1 1 d . . . . .
N1 N 0.0695(3) 0.3939(3) 0.0003(2) 0.0520(12) Uani 1 1 d . . . . .
N2 N 0.1500(3) 0.4096(3) 0.0101(2) 0.0573(13) Uani 1 1 d . . . . .
N3 N 0.1123(3) 0.4705(3) -0.0862(2) 0.0556(12) Uani 1 1 d . . . . .
Br1 Br -0.12978(4) 0.29814(4) 0.05927(3) 0.0593(2) Uani 1 1 d . . . . .
C1 C 0.1731(4) 0.4544(4) -0.0420(3) 0.0604(16) Uani 1 1 d . . . . .
C2 C 0.0490(3) 0.4304(3) -0.0578(3) 0.0501(14) Uani 1 1 d . . . . .
C3 C 0.2576(5) 0.4821(6) -0.0525(4) 0.104(3) Uani 1 1 d D . . . .
H3AA H 0.2690 0.5211 -0.0161 0.125 Uiso 0.52(2) 1 calc R U P A 1
H3AB H 0.2589 0.5114 -0.0963 0.125 Uiso 0.52(2) 1 calc R U P A 1
H3BC H 0.2855 0.4826 -0.0081 0.125 Uiso 0.48(2) 1 calc R U P A 2
H3BD H 0.2574 0.5368 -0.0706 0.125 Uiso 0.48(2) 1 calc R U P A 2
C4 C 0.3275(15) 0.4233(17) -0.0538(16) 0.226(16) Uani 0.52(2) 1 d D U P A 1
H4A H 0.3773 0.4503 -0.0666 0.271 Uiso 0.52(2) 1 calc R U P A 1
H4B H 0.3345 0.3978 -0.0087 0.271 Uiso 0.52(2) 1 calc R U P A 1
C5 C 0.3041(14) 0.3637(15) -0.1070(11) 0.147(9) Uani 0.52(2) 1 d D U P A 1
H5A H 0.2596 0.3323 -0.0902 0.221 Uiso 0.52(2) 1 calc R U P A 1
H5B H 0.3490 0.3288 -0.1166 0.221 Uiso 0.52(2) 1 calc R U P A 1
H5C H 0.2886 0.3912 -0.1489 0.221 Uiso 0.52(2) 1 calc R U P A 1
C6 C -0.0322(4) 0.4250(4) -0.0895(3) 0.074(2) Uani 1 1 d D . . . .
H6AA H -0.0378 0.4701 -0.1214 0.088 Uiso 0.532(17) 1 calc R U P B 1
H6AB H -0.0714 0.4331 -0.0526 0.088 Uiso 0.532(17) 1 calc R U P B 1
H6BC H -0.0505 0.4780 -0.1040 0.088 Uiso 0.468(17) 1 calc R U P B 2
H6BD H -0.0705 0.4035 -0.0561 0.088 Uiso 0.468(17) 1 calc R U P B 2
C7 C -0.0558(11) 0.3507(9) -0.1279(8) 0.099(7) Uani 0.532(17) 1 d D U P B 1
H7A H -0.1137 0.3474 -0.1349 0.119 Uiso 0.532(17) 1 calc R U P B 1
H7B H -0.0369 0.3022 -0.1048 0.119 Uiso 0.532(17) 1 calc R U P B 1
C8 C -0.0102(14) 0.3669(14) -0.1966(10) 0.152(10) Uani 0.532(17) 1 d D U P B 1
H8A H 0.0085 0.4217 -0.1972 0.228 Uiso 0.532(17) 1 calc R U P B 1
H8B H -0.0458 0.3580 -0.2353 0.228 Uiso 0.532(17) 1 calc R U P B 1
H8C H 0.0351 0.3309 -0.2000 0.228 Uiso 0.532(17) 1 calc R U P B 1
C4' C 0.3026(12) 0.4268(13) -0.1033(10) 0.112(8) Uani 0.48(2) 1 d D U P A 2
H4'A H 0.2921 0.3715 -0.0895 0.134 Uiso 0.48(2) 1 calc R U P A 2
H4'B H 0.2790 0.4342 -0.1491 0.134 Uiso 0.48(2) 1 calc R U P A 2
C5' C 0.3917(14) 0.437(2) -0.110(2) 0.26(2) Uani 0.48(2) 1 d D U P A 2
H5'A H 0.4111 0.4717 -0.0740 0.388 Uiso 0.48(2) 1 calc R U P A 2
H5'B H 0.4041 0.4597 -0.1548 0.388 Uiso 0.48(2) 1 calc R U P A 2
H5'C H 0.4174 0.3849 -0.1061 0.388 Uiso 0.48(2) 1 calc R U P A 2
C7' C -0.0253(14) 0.3689(17) -0.1525(13) 0.133(9) Uani 0.468(17) 1 d D U P B 2
H7'A H 0.0081 0.3954 -0.1871 0.159 Uiso 0.468(17) 1 calc R U P B 2
H7'B H 0.0029 0.3206 -0.1379 0.159 Uiso 0.468(17) 1 calc R U P B 2
C8' C -0.1040(12) 0.3432(14) -0.1879(13) 0.149(10) Uani 0.468(17) 1 d D U P B 2
H8'A H -0.1405 0.3224 -0.1535 0.224 Uiso 0.468(17) 1 calc R U P B 2
H8'B H -0.0927 0.3021 -0.2218 0.224 Uiso 0.468(17) 1 calc R U P B 2
H8'C H -0.1279 0.3889 -0.2105 0.224 Uiso 0.468(17) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 N2 1.889(5) . ?
Cu2 N3 1.885(5) 3 ?
Cu3 Cu3 2.8486(14) 12_666 ?
Cu3 Cu3 2.7624(18) 6_454 ?
Cu3 Cu3 2.8486(14) 15 ?
Cu3 N1 1.968(5) . ?
Cu3 Br1 2.5120(11) 15 ?
Cu3 Br1 2.3807(11) . ?
N1 N2 1.373(6) . ?
N1 C2 1.313(6) . ?
N2 C1 1.305(7) . ?
N3 Cu2 1.885(5) 4_454 ?
N3 C1 1.343(7) . ?
N3 C2 1.356(7) . ?
Br1 Cu3 2.5121(11) 12_666 ?
C1 C3 1.488(10) . ?
C2 C6 1.481(8) . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C3 C4 1.515(14) . ?
C3 C4' 1.533(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.472(15) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6AA 0.9700 . ?
C6 H6AB 0.9700 . ?
C6 H6BC 0.9700 . ?
C6 H6BD 0.9700 . ?
C6 C7 1.488(14) . ?
C6 C7' 1.530(17) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.544(14) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C4' H4'A 0.9700 . ?
C4' H4'B 0.9700 . ?
C4' C5' 1.492(15) . ?
C5' H5'A 0.9600 . ?
C5' H5'B 0.9600 . ?
C5' H5'C 0.9600 . ?
C7' H7'A 0.9700 . ?
C7' H7'B 0.9700 . ?
C7' C8' 1.530(14) . ?
C8' H8'A 0.9600 . ?
C8' H8'B 0.9600 . ?
C8' H8'C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu2 N2 162.8(2) 3 . ?
Cu3 Cu3 Cu3 60.996(19) 6_454 15 ?
Cu3 Cu3 Cu3 60.995(19) 6_454 12_666 ?
Cu3 Cu3 Cu3 58.01(4) 15 12_666 ?
N1 Cu3 Cu3 174.55(15) . 12_666 ?
N1 Cu3 Cu3 124.44(14) . 6_454 ?
N1 Cu3 Cu3 123.86(14) . 15 ?
N1 Cu3 Br1 109.88(14) . 15 ?
N1 Cu3 Br1 123.47(14) . . ?
Br1 Cu3 Cu3 109.61(3) 15 6_454 ?
Br1 Cu3 Cu3 66.76(4) 15 12_666 ?
Br1 Cu3 Cu3 52.27(4) 15 15 ?
Br1 Cu3 Cu3 110.80(3) . 15 ?
Br1 Cu3 Cu3 69.90(4) . 6_454 ?
Br1 Cu3 Cu3 56.57(3) . 12_666 ?
Br1 Cu3 Br1 114.28(4) . 15 ?
N2 N1 Cu3 119.9(3) . . ?
C2 N1 Cu3 133.7(4) . . ?
C2 N1 N2 106.3(4) . . ?
N1 N2 Cu2 122.1(4) . . ?
C1 N2 Cu2 131.1(4) . . ?
C1 N2 N1 106.7(5) . . ?
C1 N3 Cu2 123.6(4) . 4_454 ?
C1 N3 C2 103.3(5) . . ?
C2 N3 Cu2 132.8(4) . 4_454 ?
Cu3 Br1 Cu3 71.16(4) . 12_666 ?
N2 C1 N3 112.1(5) . . ?
N2 C1 C3 123.8(6) . . ?
N3 C1 C3 124.1(6) . . ?
N1 C2 N3 111.6(5) . . ?
N1 C2 C6 123.7(5) . . ?
N3 C2 C6 124.6(5) . . ?
C1 C3 H3AA 106.9 . . ?
C1 C3 H3AB 106.9 . . ?
C1 C3 H3BC 109.4 . . ?
C1 C3 H3BD 109.4 . . ?
C1 C3 C4 121.6(16) . . ?
C1 C3 C4' 111.1(10) . . ?
H3AA C3 H3AB 106.7 . . ?
H3BC C3 H3BD 108.0 . . ?
C4 C3 H3AA 106.9 . . ?
C4 C3 H3AB 106.9 . . ?
C4' C3 H3BC 109.4 . . ?
C4' C3 H3BD 109.4 . . ?
C3 C4 H4A 111.0 . . ?
C3 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
C5 C4 C3 104.0(17) . . ?
C5 C4 H4A 111.0 . . ?
C5 C4 H4B 111.0 . . ?
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 . . ?
C2 C6 H6AA 107.4 . . ?
C2 C6 H6AB 107.4 . . ?
C2 C6 H6BC 110.3 . . ?
C2 C6 H6BD 110.3 . . ?
C2 C6 C7 119.5(9) . . ?
C2 C6 C7' 107.1(10) . . ?
H6AA C6 H6AB 107.0 . . ?
H6BC C6 H6BD 108.6 . . ?
C7 C6 H6AA 107.4 . . ?
C7 C6 H6AB 107.4 . . ?
C7' C6 H6BC 110.3 . . ?
C7' C6 H6BD 110.3 . . ?
C6 C7 H7A 112.0 . . ?
C6 C7 H7B 112.0 . . ?
C6 C7 C8 98.6(13) . . ?
H7A C7 H7B 109.7 . . ?
C8 C7 H7A 112.0 . . ?
C8 C7 H7B 112.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C4' H4'A 107.8 . . ?
C3 C4' H4'B 107.8 . . ?
H4'A C4' H4'B 107.1 . . ?
C5' C4' C3 118(2) . . ?
C5' C4' H4'A 107.8 . . ?
C5' C4' H4'B 107.8 . . ?
C4' C5' H5'A 109.5 . . ?
C4' C5' H5'B 109.5 . . ?
C4' C5' H5'C 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?
C6 C7' H7'A 108.0 . . ?
C6 C7' H7'B 108.0 . . ?
H7'A C7' H7'B 107.2 . . ?
C8' C7' C6 117.2(18) . . ?
C8' C7' H7'A 108.0 . . ?
C8' C7' H7'B 108.0 . . ?
C7' C8' H8'A 109.5 . . ?
C7' C8' H8'B 109.5 . . ?
C7' C8' H8'C 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 N2 C1 N3 -177.9(4) . . . . ?
Cu2 N2 C1 C3 4.1(10) . . . . ?
Cu2 N3 C1 N2 172.7(4) 4_454 . . . ?
Cu2 N3 C1 C3 -9.3(9) 4_454 . . . ?
Cu2 N3 C2 N1 -171.8(4) 4_454 . . . ?
Cu2 N3 C2 C6 10.9(9) 4_454 . . . ?
Cu3 N1 N2 Cu2 2.4(6) . . . . ?
Cu3 N1 N2 C1 -176.3(4) . . . . ?
Cu3 N1 C2 N3 174.9(4) . . . . ?
Cu3 N1 C2 C6 -7.7(9) . . . . ?
N1 N2 C1 N3 0.6(7) . . . . ?
N1 N2 C1 C3 -177.4(7) . . . . ?
N1 C2 C6 C7 -76.6(10) . . . . ?
N1 C2 C6 C7' -105.2(15) . . . . ?
N2 N1 C2 N3 -0.8(6) . . . . ?
N2 N1 C2 C6 176.6(6) . . . . ?
N2 C1 C3 C4 53.5(16) . . . . ?
N2 C1 C3 C4' 96.7(12) . . . . ?
N3 Cu2 N2 N1 -144.6(6) 3 . . . ?
N3 Cu2 N2 C1 33.7(11) 3 . . . ?
N3 C1 C3 C4 -124.3(14) . . . . ?
N3 C1 C3 C4' -81.1(13) . . . . ?
N3 C2 C6 C7 100.5(10) . . . . ?
N3 C2 C6 C7' 71.9(15) . . . . ?
C1 N3 C2 N1 1.2(6) . . . . ?
C1 N3 C2 C6 -176.2(6) . . . . ?
C1 C3 C4 C5 54(3) . . . . ?
C1 C3 C4' C5' -169(2) . . . . ?
C2 N1 N2 Cu2 178.8(4) . . . . ?
C2 N1 N2 C1 0.1(6) . . . . ?
C2 N3 C1 N2 -1.1(7) . . . . ?
C2 N3 C1 C3 177.0(7) . . . . ?
C2 C6 C7 C8 -78.0(14) . . . . ?
C2 C6 C7' C8' 171(2) . . . . ?
C4 C3 C4' C5' -55(3) . . . . ?
C7 C6 C7' C8' 50(2) . . . . ?
C4' C3 C4 C5 -31.7(17) . . . . ?
C7' C6 C7 C8 -7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SNNU-314-Cl
_database_code_depnum_ccdc_archive 'CCDC 2191025'
loop_
_audit_author_name
_audit_author_address
'Quan-Guo Zhai'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2022-10-08 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_audit_creation_date             2022-09-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        SNNU-314-Cl
_chemical_formula_moiety         'C8 H14 Cl Cu2 N3'
_chemical_formula_sum            'C8 H14 Cl Cu2 N3'
_chemical_formula_weight         314.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   15.9814(7)
_cell_length_b                   15.9814(7)
_cell_length_c                   20.7345(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5295.7(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9299
_cell_measurement_temperature    153.02
_cell_measurement_theta_max      68.39
_cell_measurement_theta_min      3.91
_shelx_estimated_absorpt_T_max   0.402
_shelx_estimated_absorpt_T_min   0.402
_exptl_absorpt_coefficient_mu    5.567
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.1844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1728 before and 0.1100 after correction.
The Ratio of minimum to maximum transmission is 0.2449.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2528
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.1844
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20460
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.394
_diffrn_reflns_theta_min         5.536
_diffrn_ambient_temperature      153.02
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2306
_reflns_number_total             2432
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2432
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.040
_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)+(0.1363P)²+15.4066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.2028
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C3 = C5-C4
 1.54 with sigma of 0.02
3. Rigid bond restraints
 C3, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: Cl1(0.4) H7AA(0.7) H7AB(0.7) H7BC(0.3) H7BD(0.3) C8(0.7) H8A(0.7)
 H8B(0.7) H8C(0.7) H4BC(0.6) H4BD(0.6) H4AA(0.4) H4AB(0.4) C3(0.6) H3A(0.6)
 H3B(0.6) H3C(0.6) C5(0.4) H5A(0.4) H5B(0.4) H5C(0.4) Cl2(0.6) C9(0.3) H9A(0.3)
 H9B(0.3) H9C(0.3)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7AA,H7AB), C7(H7BC,H7BD), C4(H4BC,H4BD), C4(H4AA,H4AB),
 C10(H10A,H10B)
6.b Me refined with riding coordinates:
 C5(H5A,H5B,H5C)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C3(H3A,H3B,H3C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.34551(5) 0.43337(5) 0.87213(3) 0.0660(3) Uani 1 1 d . . . . .
Cu2 Cu 0.41287(5) 0.24651(5) 0.80643(4) 0.0686(4) Uani 1 1 d . . . . .
Cl1 Cl 0.4684(8) 0.1235(8) 0.8228(4) 0.042(2) Uani 0.4 1 d . . P A 1
N2 N 0.3424(3) 0.3247(2) 0.76161(18) 0.0552(9) Uani 1 1 d . . . . .
N3 N 0.2534(3) 0.3845(3) 0.69402(18) 0.0553(9) Uani 1 1 d . . . . .
N1 N 0.3083(3) 0.3938(3) 0.79137(18) 0.0583(9) Uani 1 1 d . . . . .
C1 C 0.3085(3) 0.3216(3) 0.7037(2) 0.0541(10) Uani 1 1 d . . . . .
C2 C 0.2550(3) 0.4279(3) 0.7499(2) 0.0596(11) Uani 1 1 d . . . . .
C6 C 0.3327(3) 0.2593(4) 0.6536(3) 0.0673(13) Uani 1 1 d . . . . .
H6A H 0.2820 0.2299 0.6383 0.081 Uiso 1 1 calc R U . . .
H6B H 0.3705 0.2173 0.6730 0.081 Uiso 1 1 calc R U . . .
C7 C 0.3760(6) 0.3000(6) 0.5967(4) 0.102(2) Uani 1 1 d . U . . .
H7AA H 0.3341 0.3316 0.5713 0.122 Uiso 0.7 1 calc R U P B 1
H7AB H 0.3992 0.2556 0.5685 0.122 Uiso 0.7 1 calc R U P B 1
H7BC H 0.4338 0.3140 0.6101 0.122 Uiso 0.3 1 calc R U P C 2
H7BD H 0.3471 0.3534 0.5876 0.122 Uiso 0.3 1 calc R U P C 2
C8 C 0.4470(10) 0.3595(11) 0.6163(9) 0.143(6) Uani 0.7 1 d . U P D 1
H8A H 0.4802 0.3740 0.5781 0.214 Uiso 0.7 1 calc R U P D 1
H8B H 0.4829 0.3321 0.6482 0.214 Uiso 0.7 1 calc R U P D 1
H8C H 0.4232 0.4106 0.6349 0.214 Uiso 0.7 1 calc R U P D 1
C4 C 0.2120(10) 0.5743(8) 0.7167(8) 0.159(4) Uani 1 1 d D U . . .
H4BC H 0.1879 0.5557 0.6751 0.191 Uiso 0.6 1 calc R U P E 2
H4BD H 0.1772 0.6212 0.7326 0.191 Uiso 0.6 1 calc R U P E 2
H4AA H 0.1803 0.5625 0.6767 0.191 Uiso 0.4 1 calc R U P F 1
H4AB H 0.2712 0.5858 0.7056 0.191 Uiso 0.4 1 calc R U P F 1
C10 C 0.2048(5) 0.5030(4) 0.7642(3) 0.0855(18) Uani 1 1 d . . . . .
H10A H 0.2213 0.5240 0.8073 0.103 Uiso 1 1 calc R U . . .
H10B H 0.1453 0.4861 0.7668 0.103 Uiso 1 1 calc R U . . .
C3 C 0.2975(14) 0.6065(15) 0.7042(14) 0.174(8) Uani 0.6 1 d D U P G 2
H3A H 0.3280 0.5667 0.6771 0.261 Uiso 0.6 1 calc R U P G 2
H3B H 0.3271 0.6135 0.7453 0.261 Uiso 0.6 1 calc R U P G 2
H3C H 0.2939 0.6606 0.6821 0.261 Uiso 0.6 1 calc R U P G 2
C5 C 0.172(2) 0.6488(19) 0.7554(18) 0.171(12) Uani 0.4 1 d D U P G 1
H5A H 0.1703 0.6987 0.7279 0.257 Uiso 0.4 1 calc R U P G 1
H5B H 0.2061 0.6605 0.7937 0.257 Uiso 0.4 1 calc R U P G 1
H5C H 0.1152 0.6338 0.7686 0.257 Uiso 0.4 1 calc R U P G 1
Cl2 Cl 0.4667(7) 0.1211(6) 0.8177(4) 0.067(2) Uani 0.6 1 d . . P A 2
C9 C 0.381(3) 0.250(3) 0.5324(19) 0.139(12) Uani 0.3 1 d . U P D 2
H9A H 0.4102 0.1969 0.5399 0.209 Uiso 0.3 1 calc R U P D 2
H9B H 0.4126 0.2829 0.5005 0.209 Uiso 0.3 1 calc R U P D 2
H9C H 0.3248 0.2392 0.5162 0.209 Uiso 0.3 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.719(13) 11_667 ?
Cu1 N3 1.891(4) 3 ?
Cu1 N1 1.887(4) . ?
Cu1 Cl2 2.733(11) 11_667 ?
Cu2 Cu2 2.7871(16) 6_554 ?
Cu2 Cl1 2.642(8) 11_667 ?
Cu2 Cl1 2.184(13) . ?
Cu2 N2 1.922(4) . ?
Cu2 Cl2 2.757(8) 11_667 ?
Cu2 Cl2 2.193(10) . ?
Cl1 Cu1 2.719(13) 16_657 ?
Cl1 Cu2 2.642(8) 16_657 ?
N2 N1 1.377(6) . ?
N2 C1 1.317(6) . ?
N3 Cu1 1.891(4) 4_454 ?
N3 C1 1.351(6) . ?
N3 C2 1.351(6) . ?
N1 C2 1.326(6) . ?
C1 C6 1.490(7) . ?
C2 C10 1.474(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.514(10) . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 C8 1.54(2) . ?
C7 C9 1.56(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 H4BC 0.9900 . ?
C4 H4BD 0.9900 . ?
C4 H4AA 0.9900 . ?
C4 H4AB 0.9900 . ?
C4 C10 1.511(15) . ?
C4 C3 1.483(17) . ?
C4 C5 1.571(18) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
Cl2 Cu1 2.733(10) 16_657 ?
Cl2 Cu2 2.757(8) 16_657 ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

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
N3 Cu1 Cl1 99.8(2) 3 11_667 ?
N3 Cu1 Cl2 97.7(2) 3 11_667 ?
N1 Cu1 Cl1 97.2(3) . 11_667 ?
N1 Cu1 N3 162.07(19) . 3 ?
N1 Cu1 Cl2 99.1(2) . 11_667 ?
Cl1 Cu2 Cu2 103.3(3) 11_667 6_554 ?
Cl1 Cu2 Cu2 68.3(3) . 6_554 ?
Cl1 Cu2 Cl1 98.1(2) . 11_667 ?
N2 Cu2 Cu2 124.03(13) . 6_554 ?
N2 Cu2 Cl1 154.0(2) . . ?
N2 Cu2 Cl1 100.4(3) . 11_667 ?
N2 Cu2 Cl2 151.1(2) . . ?
N2 Cu2 Cl2 100.2(2) . 11_667 ?
Cl2 Cu2 Cu2 69.2(3) . 6_554 ?
Cl2 Cu2 Cu2 103.5(2) 11_667 6_554 ?
Cl2 Cu2 Cl2 100.9(2) . 11_667 ?
Cu2 Cl1 Cu1 80.2(3) 16_657 16_657 ?
Cu2 Cl1 Cu1 81.4(4) . 16_657 ?
Cu2 Cl1 Cu2 91.1(3) . 16_657 ?
N1 N2 Cu2 122.5(3) . . ?
C1 N2 Cu2 131.1(3) . . ?
C1 N2 N1 106.0(4) . . ?
C1 N3 Cu1 129.0(3) . 4_454 ?
C1 N3 C2 104.0(4) . . ?
C2 N3 Cu1 126.9(3) . 4_454 ?
N2 N1 Cu1 122.8(3) . . ?
C2 N1 Cu1 129.8(4) . . ?
C2 N1 N2 107.0(4) . . ?
N2 C1 N3 112.1(4) . . ?
N2 C1 C6 123.6(5) . . ?
N3 C1 C6 124.2(4) . . ?
N3 C2 C10 125.4(5) . . ?
N1 C2 N3 110.9(4) . . ?
N1 C2 C10 123.6(5) . . ?
C1 C6 H6A 109.2 . . ?
C1 C6 H6B 109.2 . . ?
C1 C6 C7 112.1(5) . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C6 C7 H7AA 108.9 . . ?
C6 C7 H7AB 108.9 . . ?
C6 C7 H7BC 107.7 . . ?
C6 C7 H7BD 107.7 . . ?
C6 C7 C8 113.4(9) . . ?
C6 C7 C9 118.3(17) . . ?
H7AA C7 H7AB 107.7 . . ?
H7BC C7 H7BD 107.1 . . ?
C8 C7 H7AA 108.9 . . ?
C8 C7 H7AB 108.9 . . ?
C9 C7 H7BC 107.7 . . ?
C9 C7 H7BD 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H4BC C4 H4BD 107.3 . . ?
H4AA C4 H4AB 109.2 . . ?
C10 C4 H4BC 108.2 . . ?
C10 C4 H4BD 108.2 . . ?
C10 C4 H4AA 111.4 . . ?
C10 C4 H4AB 111.4 . . ?
C10 C4 C5 102.0(18) . . ?
C3 C4 H4BC 108.2 . . ?
C3 C4 H4BD 108.2 . . ?
C3 C4 C10 116.4(15) . . ?
C5 C4 H4AA 111.4 . . ?
C5 C4 H4AB 111.4 . . ?
C2 C10 C4 116.2(7) . . ?
C2 C10 H10A 108.2 . . ?
C2 C10 H10B 108.2 . . ?
C4 C10 H10A 108.2 . . ?
C4 C10 H10B 108.2 . . ?
H10A C10 H10B 107.4 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
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 . . ?
Cu1 Cl2 Cu2 78.0(2) 16_657 16_657 ?
Cu2 Cl2 Cu1 80.9(3) . 16_657 ?
Cu2 Cl2 Cu2 87.9(3) . 16_657 ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N3 C1 N2 -175.7(3) 4_454 . . . ?
Cu1 N3 C1 C6 8.2(7) 4_454 . . . ?
Cu1 N3 C2 N1 176.2(3) 4_454 . . . ?
Cu1 N3 C2 C10 -3.6(8) 4_454 . . . ?
Cu1 N1 C2 N3 172.2(3) . . . . ?
Cu1 N1 C2 C10 -8.0(8) . . . . ?
Cu2 N2 N1 Cu1 14.5(5) . . . . ?
Cu2 N2 N1 C2 -172.1(3) . . . . ?
Cu2 N2 C1 N3 171.3(3) . . . . ?
Cu2 N2 C1 C6 -12.5(7) . . . . ?
Cl1 Cu1 N1 N2 -37.7(4) 11_667 . . . ?
Cl1 Cu1 N1 C2 150.6(5) 11_667 . . . ?
N2 N1 C2 N3 -0.6(6) . . . . ?
N2 N1 C2 C10 179.2(5) . . . . ?
N2 C1 C6 C7 -112.7(7) . . . . ?
N3 Cu1 N1 N2 161.4(5) 3 . . . ?
N3 Cu1 N1 C2 -10.4(9) 3 . . . ?
N3 C1 C6 C7 63.0(7) . . . . ?
N3 C2 C10 C4 -54.2(11) . . . . ?
N1 N2 C1 N3 -0.6(6) . . . . ?
N1 N2 C1 C6 175.6(5) . . . . ?
N1 C2 C10 C4 126.0(9) . . . . ?
C1 N2 N1 Cu1 -172.7(3) . . . . ?
C1 N2 N1 C2 0.7(5) . . . . ?
C1 N3 C2 N1 0.2(6) . . . . ?
C1 N3 C2 C10 -179.6(6) . . . . ?
C1 C6 C7 C8 49.1(11) . . . . ?
C1 C6 C7 C9 -162(2) . . . . ?
C2 N3 C1 N2 0.2(6) . . . . ?
C2 N3 C1 C6 -175.9(5) . . . . ?
C3 C4 C10 C2 -55.9(18) . . . . ?
C5 C4 C10 C2 -165.3(16) . . . . ?
Cl2 Cu1 N1 N2 -39.2(4) 11_667 . . . ?
Cl2 Cu1 N1 C2 149.1(5) 11_667 . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 216 electrons were 
found in a volume of 1108Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C2H6O] per Formula Unit 
which account for 208 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.250 0.125 277.0 54.4 '2 C2H6O'
2 0.000 -0.250 0.875 277.0 54.4 '2 C2H6O'
3 0.500 0.250 0.375 277.0 54.4 '2 C2H6O'
4 0.500 0.750 0.625 277.0 54.4 '2 C2H6O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_SNNU-313-Cl
_database_code_depnum_ccdc_archive 'CCDC 2191026'
loop_
_audit_author_name
_audit_author_address
'Quan-Guo Zhai'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2022-10-08 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_audit_creation_date             2022-09-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        SNNU-313-Cl
_chemical_formula_moiety         'C6 H8 Cl Cu2 N3'
_chemical_formula_sum            'C6 H8 Cl Cu2 N3'
_chemical_formula_weight         284.70
_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 0.0180 0.0090 '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 0.3640 0.7020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9650 0.5890 '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'

_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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x, y+1/2, -z'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   16.0496(6)
_cell_length_b                   16.0496(6)
_cell_length_c                   20.1900(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5200.7(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2388
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.264
_cell_measurement_theta_min      2.609
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.613
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1281 before and 0.0925 after correction.
The Ratio of minimum to maximum transmission is 0.6487.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2239
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.4885
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16977
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.496
_diffrn_reflns_theta_min         5.513
_diffrn_ambient_temperature      153.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2148
_reflns_number_total             2387
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.996
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2387
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0838
_refine_ls_restrained_S_all      1.135
_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)+(0.1813P)²+3.7476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2407
_refine_ls_wR_factor_ref         0.2468
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6-C1
 1.54 with sigma of 0.02
 C6'-C1
 1.54 with sigma of 0.02
 C6'-C1 \\sim C6-C1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
4. Others
 Fixed Sof: C6'(0.7) H6'A(0.7) H6'B(0.7) H6'C(0.7) C6(0.3) H6A(0.3) H6B(0.3)
 H6C(0.3)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
5.b Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C6'(H6'A,H6'B,H6'C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 0.69133(5) 0.88700(5) 0.10355(3) 0.0657(4) Uani 1 1 d . . . . .
Cu2 Cu 0.49187(5) 0.83513(5) 0.05359(4) 0.0688(4) Uani 1 1 d . . . . .
Cl1 Cl 0.36925(7) 0.78349(7) 0.07488(5) 0.0578(4) Uani 1 1 d . . . . .
C4 C 0.4834(4) 0.9177(4) -0.1010(3) 0.0676(13) Uani 1 1 d . U . . .
H4A H 0.4504 0.9693 -0.1065 0.081 Uiso 1 1 calc R U . . .
H4B H 0.4475 0.8757 -0.0792 0.081 Uiso 1 1 calc R U . . .
C5 C 0.5092(6) 0.8854(7) -0.1692(5) 0.113(3) Uani 1 1 d . U . . .
H5A H 0.4593 0.8748 -0.1959 0.169 Uiso 1 1 calc R U . . .
H5B H 0.5408 0.8336 -0.1641 0.169 Uiso 1 1 calc R U . . .
H5C H 0.5440 0.9271 -0.1914 0.169 Uiso 1 1 calc R U . . .
C3 C 0.5562(3) 0.9352(3) -0.0582(2) 0.0538(10) Uani 1 1 d . U . . .
C2 C 0.6720(3) 0.9808(3) -0.0205(2) 0.0600(11) Uani 1 1 d . U . . .
C1 C 0.7505(4) 1.0281(5) -0.0123(3) 0.0861(18) Uani 1 1 d D U . . .
N1 N 0.5682(3) 0.8989(2) 0.00090(18) 0.0550(9) Uani 1 1 d . U . . .
N3 N 0.6201(3) 0.9870(3) -0.07227(17) 0.0569(9) Uani 1 1 d . U . . .
N2 N 0.6429(3) 0.9277(3) 0.02416(18) 0.0605(10) Uani 1 1 d . U . . .
C6' C 0.8215(10) 1.0056(16) -0.0527(12) 0.161(8) Uani 0.7 1 d D U P A 1
H6'A H 0.8687 1.0418 -0.0417 0.242 Uiso 0.7 1 calc R U P A 1
H6'B H 0.8072 1.0123 -0.0996 0.242 Uiso 0.7 1 calc R U P A 1
H6'C H 0.8366 0.9474 -0.0441 0.242 Uiso 0.7 1 calc R U P A 1
C6 C 0.7591(13) 1.0879(14) 0.0413(9) 0.091(7) Uani 0.3 1 d D U P A 2
H6A H 0.8144 1.1136 0.0393 0.137 Uiso 0.3 1 calc R U P A 2
H6B H 0.7522 1.0594 0.0838 0.137 Uiso 0.3 1 calc R U P A 2
H6C H 0.7164 1.1312 0.0368 0.137 Uiso 0.3 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 3.4581(12) . ?
Cu1 Cu2 3.2707(11) 14_565 ?
Cu1 Cl1 2.9182(14) 14_565 ?
Cu1 Cl1 2.9611(14) 7_564 ?
Cu1 N3 1.908(4) 2_655 ?
Cu1 N2 1.897(4) . ?
Cu2 Cu1 3.2708(11) 12_766 ?
Cu2 Cu2 3.4760(15) 12_766 ?
Cu2 Cu2 3.4760(15) 14_565 ?
Cu2 Cu2 2.7452(16) 7_564 ?
Cu2 Cl1 2.9628(15) 7_564 ?
Cu2 Cl1 2.1782(14) . ?
Cu2 Cl1 2.6464(14) 14_565 ?
Cu2 N1 1.918(4) . ?
Cl1 Cu1 2.9182(14) 12_766 ?
Cl1 Cu1 2.9611(14) 7_564 ?
Cl1 Cu2 2.9628(15) 7_564 ?
Cl1 Cu2 2.6464(14) 12_766 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.528(11) . ?
C4 C3 1.480(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C3 N1 1.342(6) . ?
C3 N3 1.349(7) . ?
C2 C1 1.480(9) . ?
C2 N3 1.340(6) . ?
C2 N2 1.325(7) . ?
C1 C6' 1.447(12) . ?
C1 C6 1.453(14) . ?
N1 N2 1.369(6) . ?
N3 Cu1 1.908(4) 4_464 ?
C6' H6'A 0.9800 . ?
C6' H6'B 0.9800 . ?
C6' H6'C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

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
Cu2 Cu1 Cu2 62.13(3) 14_565 . ?
Cl1 Cu1 Cu2 48.13(3) 14_565 . ?
Cl1 Cu1 Cu2 49.96(3) 7_564 14_565 ?
Cl1 Cu1 Cu2 54.31(3) 7_564 . ?
Cl1 Cu1 Cu2 40.71(3) 14_565 14_565 ?
Cl1 Cu1 Cl1 77.29(5) 14_565 7_564 ?
N3 Cu1 Cu2 138.86(13) 2_655 . ?
N3 Cu1 Cu2 76.97(13) 2_655 14_565 ?
N3 Cu1 Cl1 102.72(13) 2_655 7_564 ?
N3 Cu1 Cl1 97.47(13) 2_655 14_565 ?
N2 Cu1 Cu2 119.26(15) . 14_565 ?
N2 Cu1 Cu2 57.15(14) . . ?
N2 Cu1 Cl1 94.29(15) . 14_565 ?
N2 Cu1 Cl1 91.08(14) . 7_564 ?
N2 Cu1 N3 163.52(19) . 2_655 ?
Cu1 Cu2 Cu1 107.02(2) 12_766 . ?
Cu1 Cu2 Cu2 101.00(3) . 12_766 ?
Cu1 Cu2 Cu2 61.58(3) 12_766 12_766 ?
Cu1 Cu2 Cu2 88.97(3) 12_766 14_565 ?
Cu1 Cu2 Cu2 56.29(3) . 14_565 ?
Cu2 Cu2 Cu1 98.72(4) 7_564 . ?
Cu2 Cu2 Cu1 125.37(4) 7_564 12_766 ?
Cu2 Cu2 Cu2 46.52(3) 14_565 12_766 ?
Cu2 Cu2 Cu2 66.742(14) 7_564 12_766 ?
Cu2 Cu2 Cu2 66.742(14) 7_564 14_565 ?
Cu2 Cu2 Cl1 44.66(3) 7_564 7_564 ?
Cl1 Cu2 Cu1 60.91(4) . 12_766 ?
Cl1 Cu2 Cu1 136.68(4) 7_564 12_766 ?
Cl1 Cu2 Cu1 55.20(3) 14_565 . ?
Cl1 Cu2 Cu1 54.26(3) 7_564 . ?
Cl1 Cu2 Cu1 150.51(5) . . ?
Cl1 Cu2 Cu1 58.93(3) 14_565 12_766 ?
Cl1 Cu2 Cu2 49.55(3) . 12_766 ?
Cl1 Cu2 Cu2 104.56(3) 14_565 7_564 ?
Cl1 Cu2 Cu2 95.17(4) . 14_565 ?
Cl1 Cu2 Cu2 47.72(2) 7_564 14_565 ?
Cl1 Cu2 Cu2 82.56(3) 7_564 12_766 ?
Cl1 Cu2 Cu2 38.78(4) 14_565 14_565 ?
Cl1 Cu2 Cu2 55.93(3) 14_565 12_766 ?
Cl1 Cu2 Cu2 72.97(5) . 7_564 ?
Cl1 Cu2 Cl1 113.99(4) . 7_564 ?
Cl1 Cu2 Cl1 81.57(4) 14_565 7_564 ?
Cl1 Cu2 Cl1 98.65(4) . 14_565 ?
N1 Cu2 Cu1 56.10(12) . . ?
N1 Cu2 Cu1 116.34(12) . 12_766 ?
N1 Cu2 Cu2 156.47(13) . 12_766 ?
N1 Cu2 Cu2 112.01(13) . 14_565 ?
N1 Cu2 Cu2 118.06(13) . 7_564 ?
N1 Cu2 Cl1 86.72(13) . 7_564 ?
N1 Cu2 Cl1 101.86(12) . 14_565 ?
N1 Cu2 Cl1 152.79(13) . . ?
Cu1 Cl1 Cu1 133.96(4) 12_766 7_564 ?
Cu1 Cl1 Cu2 130.96(5) 12_766 7_564 ?
Cu1 Cl1 Cu2 71.43(3) 7_564 7_564 ?
Cu2 Cl1 Cu1 71.11(4) 12_766 7_564 ?
Cu2 Cl1 Cu1 78.37(4) . 12_766 ?
Cu2 Cl1 Cu1 76.67(4) 12_766 12_766 ?
Cu2 Cl1 Cu1 133.38(6) . 7_564 ?
Cu2 Cl1 Cu2 91.66(5) . 12_766 ?
Cu2 Cl1 Cu2 76.36(4) 12_766 7_564 ?
Cu2 Cl1 Cu2 62.37(4) . 7_564 ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C3 C4 C5 112.2(6) . . ?
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 C3 C4 123.3(4) . . ?
N1 C3 N3 110.2(4) . . ?
N3 C3 C4 126.4(4) . . ?
N3 C2 C1 125.3(5) . . ?
N2 C2 C1 123.6(5) . . ?
N2 C2 N3 111.1(5) . . ?
C6' C1 C2 118.7(10) . . ?
C6 C1 C2 120.2(10) . . ?
C3 N1 Cu2 129.3(4) . . ?
C3 N1 N2 106.5(4) . . ?
N2 N1 Cu2 123.3(3) . . ?
C3 N3 Cu1 130.1(3) . 4_464 ?
C2 N3 Cu1 124.6(3) . 4_464 ?
C2 N3 C3 105.2(4) . . ?
C2 N2 Cu1 130.7(4) . . ?
C2 N2 N1 107.0(4) . . ?
N1 N2 Cu1 122.1(3) . . ?
C1 C6' H6'A 109.5 . . ?
C1 C6' H6'B 109.5 . . ?
C1 C6' H6'C 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 Cu1 N2 C2 176.8(5) . . . . ?
Cu2 Cu1 N2 C2 178.5(4) 14_565 . . . ?
Cu2 Cu1 N2 N1 -8.2(3) . . . . ?
Cu2 Cu1 N2 N1 -6.5(4) 14_565 . . . ?
Cu2 N1 N2 Cu1 14.9(5) . . . . ?
Cu2 N1 N2 C2 -169.0(3) . . . . ?
Cl1 Cu1 N2 C2 -138.1(5) 7_564 . . . ?
Cl1 Cu1 N2 C2 144.5(5) 14_565 . . . ?
Cl1 Cu1 N2 N1 36.9(4) 7_564 . . . ?
Cl1 Cu1 N2 N1 -40.5(4) 14_565 . . . ?
C4 C3 N1 Cu2 -13.0(7) . . . . ?
C4 C3 N1 N2 177.5(5) . . . . ?
C4 C3 N3 Cu1 4.0(8) . . . 4_464 ?
C4 C3 N3 C2 -178.0(5) . . . . ?
C5 C4 C3 N1 -121.8(7) . . . . ?
C5 C4 C3 N3 56.6(8) . . . . ?
C3 N1 N2 Cu1 -174.8(3) . . . . ?
C3 N1 N2 C2 1.2(5) . . . . ?
C1 C2 N3 Cu1 -0.2(8) . . . 4_464 ?
C1 C2 N3 C3 -178.3(5) . . . . ?
C1 C2 N2 Cu1 -6.8(8) . . . . ?
C1 C2 N2 N1 177.6(5) . . . . ?
N1 C3 N3 Cu1 -177.4(3) . . . 4_464 ?
N1 C3 N3 C2 0.6(6) . . . . ?
N3 Cu1 N2 C2 9.0(10) 2_655 . . . ?
N3 Cu1 N2 N1 -176.0(5) 2_655 . . . ?
N3 C3 N1 Cu2 168.4(3) . . . . ?
N3 C3 N1 N2 -1.1(5) . . . . ?
N3 C2 C1 C6' -73.0(15) . . . . ?
N3 C2 C1 C6 115.3(12) . . . . ?
N3 C2 N2 Cu1 174.6(3) . . . . ?
N3 C2 N2 N1 -0.9(6) . . . . ?
N2 C2 C1 C6' 108.7(14) . . . . ?
N2 C2 C1 C6 -63.0(13) . . . . ?
N2 C2 N3 Cu1 178.3(3) . . . 4_464 ?
N2 C2 N3 C3 0.2(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 140 electrons were 
found in a volume of 1796Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.344[C2H6O] per Unit Cell 
which account for 143 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.775 -0.437 -0.274 1795.5 139.5 '5.5 C2H6O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id SNNU-313-Cl
_olex2_submission_special_instructions 'No special instructions were received'
