# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Pnmn_a
_database_code_depnum_ccdc_archive 'CCDC 2070208'
loop_
_audit_author_name
_audit_author_address
'Bingying Pan'
;Ludong University
China
;
_audit_update_record             
;
2021-03-14 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        (2,,6-dimethylpyrazine)CuBr2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H8 Br2 Cu N2'
_chemical_formula_weight         331.50

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_H-M_alt        'P m m n'
_space_group_name_Hall           '-P 2ab 2a'

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

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

_cell_length_a                   8.3552(9)
_cell_length_b                   8.5782(11)
_cell_length_c                   6.6959(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     479.91(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    1915
_cell_measurement_theta_min      3.404
_cell_measurement_theta_max      33.871

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.294
_exptl_crystal_F_000             314
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    10.541
_shelx_estimated_absorpt_T_min   0.419
_shelx_estimated_absorpt_T_max   0.419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3419
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8216
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.404
_diffrn_reflns_theta_max         38.866
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             1468
_reflns_number_gt                807
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+0.6840P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1468
_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.250000 0.6152(4) 0.4990(5) 0.0342(8) Uani 1 2 d S T P . .
C2 C 0.250000 0.6170(5) 0.2908(5) 0.0376(9) Uani 1 2 d S T P . .
H2 H 0.250000 0.523204 0.221201 0.045 Uiso 1 2 calc R U P . .
C3 C 0.250000 0.4652(6) 0.6118(6) 0.0620(16) Uani 1 2 d S T P . .
H3A H 0.250000 0.379612 0.519500 0.093 Uiso 1 2 calc R U P . .
H3B H 0.343814 0.459799 0.694308 0.093 Uiso 0.5 1 calc R U P . .
H3C H 0.156186 0.459799 0.694308 0.093 Uiso 0.5 1 calc R U P . .
Br1 Br 0.53500(6) 0.750000 0.89621(7) 0.05196(18) Uani 1 2 d S T P . .
Cu1 Cu 0.250000 0.750000 0.89525(8) 0.02866(15) Uani 1 4 d S T P . .
N1 N 0.250000 0.750000 0.5993(6) 0.0288(8) Uani 1 4 d S T P . .
N2 N 0.250000 0.750000 0.1904(6) 0.0319(9) Uani 1 4 d S T P . .

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
C1 0.053(2) 0.0284(18) 0.0213(13) -0.0001(13) 0.000 0.000
C2 0.058(3) 0.034(2) 0.0207(13) -0.0053(14) 0.000 0.000
C3 0.121(5) 0.032(2) 0.0324(19) 0.0039(18) 0.000 0.000
Br1 0.0357(3) 0.0763(4) 0.0438(3) 0.000 0.00242(19) 0.000
Cu1 0.0342(3) 0.0374(4) 0.0144(2) 0.000 0.000 0.000
N1 0.040(2) 0.029(2) 0.0170(14) 0.000 0.000 0.000
N2 0.037(2) 0.042(3) 0.0172(15) 0.000 0.000 0.000

_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
C1 N1 1.338(4) . ?
C1 C2 1.394(5) . ?
C1 C3 1.492(6) . ?
C2 N2 1.324(4) . ?
Br1 Cu1 2.3813(5) . ?
Cu1 N2 1.976(4) 1_556 ?
Cu1 N1 1.981(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 119.5(3) . . ?
N1 C1 C3 119.4(3) . . ?
C2 C1 C3 121.1(4) . . ?
N2 C2 C1 121.2(4) . . ?
N2 Cu1 N1 180.0 1_556 . ?
N2 Cu1 Br1 89.847(18) 1_556 2_565 ?
N1 Cu1 Br1 90.153(18) . 2_565 ?
N2 Cu1 Br1 89.847(18) 1_556 . ?
N1 Cu1 Br1 90.153(18) . . ?
Br1 Cu1 Br1 179.69(4) 2_565 . ?
C1 N1 C1 119.7(4) 2_565 . ?
C1 N1 Cu1 120.2(2) 2_565 . ?
C1 N1 Cu1 120.2(2) . . ?
C2 N2 C2 119.0(4) 2_565 . ?
C2 N2 Cu1 120.5(2) 2_565 1_554 ?
C2 N2 Cu1 120.5(2) . 1_554 ?

_refine_diff_density_max         1.388
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.142

_shelx_res_file                  
;
TITL Pnmn_a.res in Pmmn
    Pnmn_a.res
    created by SHELXL-2018/3 at 19:43:43 on 10-Nov-2020
CELL  0.71073   8.3552   8.5782   6.6959   90.000   90.000   90.000
ZERR   2.000   0.0009   0.0011   0.0007    0.000    0.000    0.000
LATT 1
SYMM 1/2-X, 1/2-Y, Z
SYMM -X, 1/2+Y, -Z
SYMM 1/2+X, -Y, -Z
SFAC C  H  Br Cu N
UNIT 12  16  4  2  4
L.S. 10
ACTA
BOND
FMAP 2
PLAN 5
size 0.1 0.1 0.1
WGHT    0.029900    0.684000
FVAR       0.69031
RESI 1 M001
RESI 0
TEMP 27
MOLE 2
C1    1    0.250000    0.615156    0.498952    10.50000    0.05282    0.02841 =
         0.02128   -0.00006    0.00000    0.00000
C2    1    0.250000    0.617024    0.290801    10.50000    0.05843    0.03371 =
         0.02074   -0.00531    0.00000    0.00000
AFIX  43
H2    2    0.250000    0.523204    0.221201    10.50000   -1.20000
AFIX   0
C3    1    0.250000    0.465231    0.611825    10.50000    0.12141    0.03208 =
         0.03242    0.00388    0.00000    0.00000
AFIX  33
H3A   2    0.250000    0.379612    0.519500    10.50000   -1.50000
H3B   2    0.343814    0.459799    0.694308    10.50000   -1.50000
H3C   2    0.156186    0.459799    0.694308    10.50000   -1.50000
AFIX   0
BR1   3    0.535004    0.750000    0.896207    10.50000    0.03571    0.07634 =
         0.04382    0.00000    0.00242    0.00000
CU1   4    0.250000    0.750000    0.895255    10.25000    0.03416    0.03739 =
         0.01443    0.00000    0.00000    0.00000
N1    5    0.250000    0.750000    0.599347    10.25000    0.03992    0.02942 =
         0.01703    0.00000    0.00000    0.00000
N2    5    0.250000    0.750000    0.190407    10.25000    0.03679    0.04172 =
         0.01723    0.00000    0.00000    0.00000
HKLF 4




REM  Pnmn_a.res in Pmmn
REM wR2 = 0.102845, GooF = S = 1.02265, Restrained GooF = 1.02265 for all data
REM R1 = 0.039484 for 807 Fo > 4sig(Fo) and 0.099209 for all 1468 data
REM 37 parameters refined using 0 restraints

END

WGHT      0.0307      0.7147

REM Highest difference peak  1.388,  deepest hole -0.973,  1-sigma level  0.142
Q1    1   0.4975  0.8206  0.8774  11.00000  0.05    1.39
Q2    1   0.2500  0.7500  0.0571  10.25000  0.05    0.66
Q3    1   0.5245  0.7500  1.0352  10.50000  0.05    0.50
Q4    1   0.5012  0.7500  0.9745  10.50000  0.05    0.49
Q5    1   0.7068  0.7500  1.0569  10.50000  0.05    0.45
;
_shelx_res_checksum              36636
####################################################################### 
# 
# 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_20200828LI_ZNZ4033_240K_0m_5
_database_code_depnum_ccdc_archive 'CCDC 2070209'
loop_
_audit_author_name
_audit_author_address
'Bingying Pan'
;Ludong University
China
;
_audit_update_record             
;
2021-03-14 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H8 Br2 Cu N2'
_chemical_formula_weight         331.50

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'

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

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

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

_cell_length_a                   10.2576(5)
_cell_length_b                   8.3613(5)
_cell_length_c                   11.2178(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.982(2)
_cell_angle_gamma                90
_cell_volume                     937.52(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.349
_exptl_crystal_F_000             628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    10.791
_shelx_estimated_absorpt_T_min   0.412
_shelx_estimated_absorpt_T_max   0.412
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4262
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.433
_diffrn_reflns_theta_max         35.191
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.375
_diffrn_measured_fraction_theta_full 0.361
_diffrn_reflns_Laue_measured_fraction_max 0.375
_diffrn_reflns_Laue_measured_fraction_full 0.361
_diffrn_reflns_point_group_measured_fraction_max 0.375
_diffrn_reflns_point_group_measured_fraction_full 0.361
_reflns_number_total             4262
_reflns_number_gt                2419
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 3-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0722P)²+0.8940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4262
_refine_ls_number_parameters     105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1689
_refine_ls_wR_factor_gt          0.1340
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_1 C 0.4666(8) 0.6307(11) 0.2599(8) 0.0278(17) Uani 1 1 d . . . . .
H1_1 H 0.493905 0.541503 0.310357 0.033 Uiso 1 1 calc R U . . .
C2_1 C 0.3654(8) 0.6134(12) 0.1551(8) 0.0281(18) Uani 1 1 d . . . . .
C3_1 C 0.3819(9) 0.8849(11) 0.1162(8) 0.0263(17) Uani 1 1 d . . . . .
C4_1 C 0.4870(9) 0.8963(12) 0.2182(8) 0.0292(18) Uani 1 1 d . . . . .
H4_1 H 0.531596 0.994535 0.236491 0.035 Uiso 1 1 calc R U . . .
C5_1 C 0.3030(10) 0.4541(12) 0.1172(10) 0.040(2) Uani 1 1 d . . . . .
H5A_1 H 0.206383 0.464236 0.099180 0.059 Uiso 1 1 calc R U . . .
H5B_1 H 0.331335 0.377798 0.183089 0.059 Uiso 1 1 calc R U . . .
H5C_1 H 0.330965 0.417108 0.044882 0.059 Uiso 1 1 calc R U . . .
C6_1 C 0.3304(10) 1.0266(13) 0.0389(10) 0.039(2) Uani 1 1 d . . . . .
H6A_1 H 0.330992 1.003719 -0.045748 0.059 Uiso 1 1 calc R U . . .
H6B_1 H 0.387017 1.118304 0.066520 0.059 Uiso 1 1 calc R U . . .
H6C_1 H 0.239667 1.049737 0.045677 0.059 Uiso 1 1 calc R U . . .
Br1_1 Br 0.83083(11) 0.82710(18) 0.31578(11) 0.0506(4) Uani 1 1 d . . . . .
Br2_1 Br 0.51685(10) 0.75487(13) 0.56492(9) 0.0352(3) Uani 1 1 d . . . . .
Cu1_1 Cu 0.67441(11) 0.77910(14) 0.43849(10) 0.0267(3) Uani 1 1 d . . . . .
N1_1 N 0.5258(8) 0.7719(9) 0.2902(7) 0.0281(15) Uani 1 1 d . . . . .
N2_1 N 0.3240(7) 0.7419(9) 0.0854(7) 0.0264(15) Uani 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
C1_1 0.021(4) 0.032(5) 0.026(4) 0.005(3) -0.003(3) 0.002(3)
C2_1 0.023(4) 0.034(5) 0.024(4) -0.001(3) -0.003(3) 0.005(3)
C3_1 0.025(4) 0.030(5) 0.022(4) -0.002(3) 0.000(3) 0.000(3)
C4_1 0.027(4) 0.031(5) 0.027(4) 0.004(3) -0.001(3) -0.003(3)
C5_1 0.037(5) 0.032(5) 0.041(5) -0.003(4) -0.010(4) -0.005(4)
C6_1 0.036(5) 0.035(5) 0.039(5) 0.007(4) -0.009(4) 0.000(4)
Br1_1 0.0311(5) 0.0825(10) 0.0379(6) 0.0152(6) 0.0073(4) -0.0031(5)
Br2_1 0.0295(5) 0.0464(6) 0.0289(5) 0.0037(4) 0.0047(3) -0.0019(4)
Cu1_1 0.0196(5) 0.0375(6) 0.0192(5) 0.0025(4) -0.0033(3) -0.0023(4)
N1_1 0.027(4) 0.031(4) 0.024(4) 0.001(3) 0.002(3) -0.002(3)
N2_1 0.024(3) 0.029(4) 0.022(3) 0.000(3) -0.003(3) 0.003(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
C1_1 N1_1 1.336(12) . ?
C1_1 C2_1 1.390(11) . ?
C2_1 N2_1 1.341(11) . ?
C2_1 C5_1 1.497(13) . ?
C3_1 N2_1 1.345(11) . ?
C3_1 C4_1 1.388(11) . ?
C3_1 C6_1 1.493(13) . ?
C4_1 N1_1 1.322(11) . ?
Br1_1 Cu1_1 2.3711(15) . ?
Br2_1 Cu1_1 2.3864(14) . ?
Cu1_1 N1_1 1.989(8) . ?
Cu1_1 N2_1 1.991(7) 4_676 ?

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
N1_1 C1_1 C2_1 121.2(8) . . ?
N2_1 C2_1 C1_1 119.2(9) . . ?
N2_1 C2_1 C5_1 119.2(7) . . ?
C1_1 C2_1 C5_1 121.5(8) . . ?
N2_1 C3_1 C4_1 119.3(8) . . ?
N2_1 C3_1 C6_1 118.5(8) . . ?
C4_1 C3_1 C6_1 122.2(8) . . ?
N1_1 C4_1 C3_1 121.4(9) . . ?
N1_1 Cu1_1 N2_1 173.2(3) . 4_676 ?
N1_1 Cu1_1 Br1_1 90.6(2) . . ?
N2_1 Cu1_1 Br1_1 89.9(2) 4_676 . ?
N1_1 Cu1_1 Br2_1 90.0(2) . . ?
N2_1 Cu1_1 Br2_1 90.0(2) 4_676 . ?
Br1_1 Cu1_1 Br2_1 175.10(7) . . ?
C4_1 N1_1 C1_1 118.9(8) . . ?
C4_1 N1_1 Cu1_1 123.8(6) . . ?
C1_1 N1_1 Cu1_1 117.3(6) . . ?
C2_1 N2_1 C3_1 119.9(8) . . ?
C2_1 N2_1 Cu1_1 119.7(6) . 4_575 ?
C3_1 N2_1 Cu1_1 120.3(6) . 4_575 ?

_refine_diff_density_max         1.455
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.266

_shelx_res_file                  
;
TITL 20200828LI_ZNZ4033_240K_0m_4_a.res in P2(1)/n
    20200828LI_ZNZ4033_240K_0m_5.res
    created by SHELXL-2018/3 at 21:51:22 on 03-Sep-2020
REM Old TITL 20200828LI_ZNZ4033_240K_0m_4 in P2(1)/n
REM SHELXT solution in P2(1)/n: R1 0.156, Rweak 0.020, Alpha 0.043
REM <I/s>   0.604 for  139 systematic absences,  Orientation as input
REM Formula found by SHELXT:  C6 Br2 Cu N2
CELL  0.71073  10.2576   8.3613  11.2178   90.000  102.982   90.000
ZERR    4  0.0005   0.0005   0.0005    0.000    0.002    0.000
LATT  1
SYMM 1/2-X, 1/2+Y, 1/2-Z
SFAC C H BR CU N
UNIT 24 32 8 4 8
TEMP -33
L.S. 10
BOND
LIST 4
acta
size 0.1 0.1 0.1
FMAP 2
PLAN 20
WGHT    0.072200    0.894000
EXTI    0.005173
BASF   0.46531   0.04603
FVAR       0.42772
RESI 1 M001
C1    1    0.466639    0.630692    0.259899    11.00000    0.02120    0.03237 =
         0.02613    0.00495   -0.00274    0.00183
AFIX  43
H1    2    0.493905    0.541503    0.310357    11.00000   -1.20000
AFIX   0
C2    1    0.365416    0.613351    0.155086    11.00000    0.02329    0.03351 =
         0.02366   -0.00070   -0.00295    0.00451
C3    1    0.381883    0.884923    0.116238    11.00000    0.02514    0.02958 =
         0.02158   -0.00193    0.00007   -0.00013
C4    1    0.487035    0.896294    0.218212    11.00000    0.02659    0.03104 =
         0.02689    0.00391   -0.00058   -0.00257
AFIX  43
H4    2    0.531596    0.994535    0.236491    11.00000   -1.20000
AFIX   0
C5    1    0.303036    0.454112    0.117228    11.00000    0.03691    0.03177 =
         0.04096   -0.00253   -0.01035   -0.00453
AFIX 137
H5A   2    0.206383    0.464236    0.099180    11.00000   -1.50000
H5B   2    0.331335    0.377798    0.183089    11.00000   -1.50000
H5C   2    0.330965    0.417108    0.044882    11.00000   -1.50000
AFIX   0
C6    1    0.330380    1.026573    0.038900    11.00000    0.03560    0.03489 =
         0.03860    0.00675   -0.00853   -0.00026
AFIX 137
H6A   2    0.330992    1.003719   -0.045748    11.00000   -1.50000
H6B   2    0.387017    1.118304    0.066520    11.00000   -1.50000
H6C   2    0.239667    1.049737    0.045677    11.00000   -1.50000
AFIX   0
BR1   3    0.830827    0.827099    0.315782    11.00000    0.03111    0.08248 =
         0.03794    0.01523    0.00732   -0.00306
BR2   3    0.516847    0.754873    0.564920    11.00000    0.02947    0.04638 =
         0.02889    0.00365    0.00471   -0.00193
CU1   4    0.674412    0.779099    0.438487    11.00000    0.01964    0.03755 =
         0.01919    0.00245   -0.00332   -0.00232
N1    5    0.525845    0.771885    0.290174    11.00000    0.02667    0.03145 =
         0.02422    0.00077    0.00185   -0.00156
N2    5    0.324032    0.741921    0.085380    11.00000    0.02435    0.02946 =
         0.02157    0.00011   -0.00263    0.00272
RESI 0
HKLF 5




REM  20200828LI_ZNZ4033_240K_0m_4_a.res in P2(1)/n
REM wR2 = 0.168923, GooF = S = 1.05108, Restrained GooF = 1.05108 for all data
REM R1 = 0.055106 for 2419 Fo > 4sig(Fo) and 0.120807 for all 4262 data
REM 105 parameters refined using 0 restraints

END

WGHT      0.0719      0.9235

REM Highest difference peak  1.455,  deepest hole -1.296,  1-sigma level  0.266
Q1    1   0.2805  0.7197  0.0486  11.00000  0.05    1.46
Q2    1   0.7417  0.8283  0.3751  11.00000  0.05    1.26
Q3    1   0.7725  0.7780  0.4836  11.00000  0.05    1.17
Q4    1   0.1815  0.4162  0.0294  11.00000  0.05    1.10
Q5    1   0.6415  0.8712  0.3595  11.00000  0.05    1.05
Q6    1   0.5391  0.8635  0.6423  11.00000  0.05    1.04
Q7    1   0.5751  0.7896  0.3575  11.00000  0.05    1.03
Q8    1   0.7163  0.8267  0.3026  11.00000  0.05    1.03
Q9    1   0.6504  0.6620  0.3761  11.00000  0.05    1.00
Q10   1   0.6159  0.7615  0.6571  11.00000  0.05    1.00
Q11   1   0.8046  0.8965  0.3416  11.00000  0.05    0.94
Q12   1   0.6195  0.7337  0.5140  11.00000  0.05    0.93
Q13   1   0.4136  0.7449  0.5020  11.00000  0.05    0.93
Q14   1   0.7199  0.8813  0.5255  11.00000  0.05    0.92
Q15   1   0.5981  0.8588  0.5987  11.00000  0.05    0.92
Q16   1   0.8216  0.7221  0.3761  11.00000  0.05    0.91
Q17   1   0.5723  0.7810  0.4201  11.00000  0.05    0.91
Q18   1   0.5243  0.7190  0.5292  11.00000  0.05    0.91
Q19   1   0.2201  0.4790  0.1405  11.00000  0.05    0.89
Q20   1   0.6248  0.7549  0.5942  11.00000  0.05    0.88
;
_shelx_res_checksum              58907
