# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_80p_L1_20p_L2_MONT
_database_code_depnum_ccdc_archive 'CCDC 2183216'
loop_
_audit_author_name
_audit_author_address
'David Jenkins'
;University of Tennessee
United States of America
;
_audit_update_record             
;
2022-06-30 deposited with the CCDC.	2022-12-26 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         '2(C6 H5.43 Br Cu F0.68 N3) [+ C3 H7 N O]'
_chemical_formula_sum            'C12 H10.85 Br2 Cu2 F1.15 N6 [+ C3 H7 N O]'
_chemical_formula_weight         547.87

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'

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

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

_cell_length_a                   20.804(4)
_cell_length_b                   7.0172(9)
_cell_length_c                   13.5251(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1974.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1942
_cell_measurement_theta_min      3.012
_cell_measurement_theta_max      28.954

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_F_000             1053
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    6.216
_shelx_estimated_absorpt_T_min   0.082
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6672
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '/f and /w scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            9534
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.012
_diffrn_reflns_theta_max         30.134
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1604
_reflns_number_gt                1259
_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.
 
 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.
;

_computing_data_collection       'Apex3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          SQUEEZE/PLATON
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.026 0.000 250 6 ' '
2 0.500 -0.028 0.500 250 6 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
  The unit cell contains 1 N,N-dimethylformamide molecule which has been
  treated as a diffuse contribution to the overall scattering without
  specific atom positions by SQUEEZE/PLATON.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+7.4237P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1604
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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 0.46661(17) 0.0799(5) 0.1323(3) 0.0240(8) Uani 1 1 d . . . . .
H1 H 0.444018 -0.037776 0.131683 0.029 Uiso 0.712(12) 1 calc R U P A 2
C2 C 0.4325(2) 0.250000 0.1333(3) 0.0147(9) Uani 1 2 d S T P A .
C3 C 0.3596(2) 0.250000 0.1370(3) 0.0156(9) Uani 1 2 d S T P . .
H3A H 0.342827 0.364237 0.102648 0.019 Uiso 0.5 1 calc R U P A .
H3AB H 0.342827 0.135763 0.102648 0.019 Uiso 0.5 1 calc R U P . .
C4 C 0.32618(16) 0.4038(5) 0.2986(3) 0.0177(7) Uani 1 1 d . . . . .
H4 H 0.329687 0.532597 0.277643 0.021 Uiso 1 1 calc R U . A .
Br1 Br 0.21165(2) 0.750000 0.40271(3) 0.01673(13) Uani 1 2 d S T P . .
Cu1 Cu 0.27733(3) 0.500000 0.500000 0.01646(15) Uani 1 2 d S T P . .
F1 F 0.4362(5) -0.0873(15) 0.1348(12) 0.083(7) Uani 0.288(12) 1 d . . P A 1
N1 N 0.30984(13) 0.3487(4) 0.3881(2) 0.0158(6) Uani 1 1 d . . . . .
N2 N 0.33726(18) 0.250000 0.2407(3) 0.0152(8) Uani 1 2 d S T P A .


_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 F1 1.333(11) . ?
C1 C2 1.388(4) . ?
C1 C1 1.389(7) 12_655 ?
C1 H1 0.9500 . ?
C2 C3 1.519(6) . ?
C3 N2 1.477(6) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 N1 1.316(4) . ?
C4 N2 1.353(4) . ?
C4 H4 0.9500 . ?
Br1 Cu1 2.5837(5) . ?
Br1 Cu1 2.5837(5) 10_566 ?
Cu1 N1 1.969(3) 4_566 ?
Cu1 N1 1.969(3) . ?
N1 N1 1.385(5) 11_565 ?

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
F1 C1 C2 121.0(5) . . ?
F1 C1 C1 118.3(5) . 12_655 ?
C2 C1 C1 120.7(2) . 12_655 ?
C2 C1 H1 119.7 . . ?
C1 C1 H1 119.7 12_655 . ?
C1 C2 C1 118.6(4) . 11_565 ?
C1 C2 C3 120.7(2) . . ?
C1 C2 C3 120.7(2) 11_565 . ?
N2 C3 C2 110.2(4) . . ?
N2 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
N2 C3 H3AB 109.6 . . ?
C2 C3 H3AB 109.6 . . ?
H3A C3 H3AB 108.1 . . ?
N1 C4 N2 110.0(3) . . ?
N1 C4 H4 125.0 . . ?
N2 C4 H4 125.0 . . ?
Cu1 Br1 Cu1 85.53(2) . 10_566 ?
N1 Cu1 N1 139.81(17) 4_566 . ?
N1 Cu1 Br1 101.95(8) 4_566 . ?
N1 Cu1 Br1 98.99(8) . . ?
N1 Cu1 Br1 98.99(8) 4_566 10_556 ?
N1 Cu1 Br1 101.95(8) . 10_556 ?
Br1 Cu1 Br1 116.15(3) . 10_556 ?
C4 N1 N1 107.08(18) . 11_565 ?
C4 N1 Cu1 129.6(2) . . ?
N1 N1 Cu1 122.63(8) 11_565 . ?
C4 N2 C4 105.8(4) 11_565 . ?
C4 N2 C3 127.1(2) 11_565 . ?
C4 N2 C3 127.1(2) . . ?

_refine_diff_density_max         0.684
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.136




####################################################################### 
# 
# 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_L2_Ligand
_database_code_depnum_ccdc_archive 'CCDC 2183217'
loop_
_audit_author_name
_audit_author_address
'David Jenkins'
;University of Tennessee
United States of America
;
_audit_update_record             
;
2022-06-30 deposited with the CCDC.	2022-12-26 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         'C12 H8 F4 N6'
_chemical_formula_sum            'C12 H8 F4 N6'
_chemical_formula_weight         312.24

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'
F F 0.0727 0.0534 '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'

_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                   7.8813(7)
_cell_length_b                   10.7905(9)
_cell_length_c                   14.8837(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.474(6)
_cell_angle_gamma                90
_cell_volume                     1255.00(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3397
_cell_measurement_theta_min      5.076
_cell_measurement_theta_max      70.237

_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    1.311
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7059
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '/f and /w scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            12479
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5.077
_diffrn_reflns_theta_max         72.248
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2477
_reflns_number_gt                1782
_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       'Apex3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0524P)²+0.4431P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2477
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1214
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 0.0365(3) 0.53843(18) 0.41745(14) 0.0424(5) Uani 1 1 d . . . A 1
C2 C 0.1660(2) 0.51559(18) 0.48653(15) 0.0427(5) Uani 1 1 d . . . A 1
C3 C 0.1340(2) 0.47662(17) 0.57115(14) 0.0412(5) Uani 1 1 d . . . A 1
C4 C 0.2758(3) 0.44886(18) 0.64611(15) 0.0463(5) Uani 1 1 d . . . A 1
H4A H 0.377889 0.498672 0.637406 0.056 Uiso 1 1 calc R U . A 1
H4B H 0.239497 0.472398 0.705002 0.056 Uiso 1 1 calc R U . A 1
C5 C 0.4134(3) 0.2558(2) 0.59161(16) 0.0551(6) Uani 1 1 d . . . A 1
H5 H 0.467860 0.294461 0.545653 0.066 Uiso 1 1 calc R U . A 1
C6 C 0.2666(3) 0.2264(2) 0.69960(16) 0.0557(6) Uani 1 1 d . . . A 1
H6 H 0.195889 0.240028 0.745712 0.067 Uiso 1 1 calc R U . A 1
C7 C 0.0153(3) -0.11223(19) 0.54067(17) 0.0546(6) Uani 1 1 d . . . B 2
C8 C 0.0938(3) -0.0892(2) 0.46529(17) 0.0562(6) Uani 1 1 d . . . B 2
C9 C 0.0815(3) 0.02446(19) 0.42217(16) 0.0498(5) Uani 1 1 d . . . B 2
C10 C 0.1625(4) 0.0472(2) 0.33732(18) 0.0702(8) Uani 1 1 d . . . B 2
H10A H 0.222595 -0.029069 0.322277 0.084 Uiso 1 1 calc R U . B 2
H10B H 0.070883 0.064008 0.286702 0.084 Uiso 1 1 calc R U . B 2
C11 C 0.4501(3) 0.1478(2) 0.37823(17) 0.0570(6) Uani 1 1 d . . . B 2
H11 H 0.507567 0.077413 0.405814 0.068 Uiso 1 1 calc R U . B 2
C12 C 0.2588(4) 0.2667(2) 0.31200(18) 0.0644(7) Uani 1 1 d . . . B 2
H12 H 0.152507 0.297446 0.283162 0.077 Uiso 1 1 calc R U . B 2
F1 F 0.07666(16) 0.57597(13) 0.33667(8) 0.0609(4) Uani 1 1 d . . . A 1
F2 F 0.32906(15) 0.53130(13) 0.47095(9) 0.0604(4) Uani 1 1 d . . . A 1
F3 F 0.0334(2) -0.22510(14) 0.57911(13) 0.0887(5) Uani 1 1 d . . . B 2
F4 F 0.1821(2) -0.18123(13) 0.43175(13) 0.0932(6) Uani 1 1 d . . . B 2
N1 N 0.3202(2) 0.31653(15) 0.64740(11) 0.0411(4) Uani 1 1 d . . . A 1
N2 N 0.4192(3) 0.13770(18) 0.60874(15) 0.0648(6) Uani 1 1 d . . . A 1
N3 N 0.3236(3) 0.11860(18) 0.67904(15) 0.0644(6) Uani 1 1 d . . . A 1
N4 N 0.2835(2) 0.14999(15) 0.34433(12) 0.0487(4) Uani 1 1 d . . . B 2
N5 N 0.5223(3) 0.2541(2) 0.36846(14) 0.0629(5) Uani 1 1 d . . . B 2
N6 N 0.3982(3) 0.33107(19) 0.32532(15) 0.0671(6) Uani 1 1 d . . . 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
C1 F1 1.345(2) . ?
C1 C2 1.374(3) . ?
C1 C3 1.386(3) 3_566 ?
C2 F2 1.346(2) . ?
C2 C3 1.382(3) . ?
C3 C4 1.503(3) . ?
C4 N1 1.470(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N2 1.299(3) . ?
C5 N1 1.348(3) . ?
C5 H5 0.9500 . ?
C6 N3 1.298(3) . ?
C6 N1 1.346(3) . ?
C6 H6 0.9500 . ?
C7 F3 1.345(2) . ?
C7 C8 1.372(3) . ?
C7 C9 1.377(3) 3_556 ?
C8 F4 1.346(3) . ?
C8 C9 1.381(3) . ?
C9 C10 1.507(3) . ?
C10 N4 1.457(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N5 1.297(3) . ?
C11 N4 1.344(3) . ?
C11 H11 0.9500 . ?
C12 N6 1.293(3) . ?
C12 N4 1.353(3) . ?
C12 H12 0.9500 . ?
N2 N3 1.382(3) . ?
N5 N6 1.377(3) . ?

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
F1 C1 C2 119.02(18) . . ?
F1 C1 C3 119.30(18) . 3_566 ?
C2 C1 C3 121.68(19) . 3_566 ?
F2 C2 C1 118.79(19) . . ?
F2 C2 C3 119.17(19) . . ?
C1 C2 C3 122.05(19) . . ?
C2 C3 C1 116.27(19) . 3_566 ?
C2 C3 C4 122.04(19) . . ?
C1 C3 C4 121.68(19) 3_566 . ?
N1 C4 C3 110.85(16) . . ?
N1 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N2 C5 N1 111.3(2) . . ?
N2 C5 H5 124.3 . . ?
N1 C5 H5 124.3 . . ?
N3 C6 N1 111.5(2) . . ?
N3 C6 H6 124.2 . . ?
N1 C6 H6 124.2 . . ?
F3 C7 C8 118.5(2) . . ?
F3 C7 C9 119.1(2) . 3_556 ?
C8 C7 C9 122.4(2) . 3_556 ?
F4 C8 C7 118.6(2) . . ?
F4 C8 C9 119.4(2) . . ?
C7 C8 C9 122.0(2) . . ?
C7 C9 C8 115.6(2) 3_556 . ?
C7 C9 C10 122.8(2) 3_556 . ?
C8 C9 C10 121.5(2) . . ?
N4 C10 C9 114.11(19) . . ?
N4 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
N4 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N5 C11 N4 111.3(2) . . ?
N5 C11 H11 124.3 . . ?
N4 C11 H11 124.3 . . ?
N6 C12 N4 111.4(2) . . ?
N6 C12 H12 124.3 . . ?
N4 C12 H12 124.3 . . ?
C6 N1 C5 103.97(18) . . ?
C6 N1 C4 128.13(18) . . ?
C5 N1 C4 127.72(18) . . ?
C5 N2 N3 106.61(18) . . ?
C6 N3 N2 106.52(18) . . ?
C11 N4 C12 103.78(19) . . ?
C11 N4 C10 127.7(2) . . ?
C12 N4 C10 128.3(2) . . ?
C11 N5 N6 106.8(2) . . ?
C12 N6 N5 106.6(2) . . ?

_refine_diff_density_max         0.188
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.041



####################################################################### 
# 
# 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_50p_L1_50p_L2_MONT
_database_code_depnum_ccdc_archive 'CCDC 2183218'
loop_
_audit_author_name
_audit_author_address
'David Jenkins'
;University of Tennessee
United States of America
;
_audit_update_record             
;
2022-06-30 deposited with the CCDC.	2022-12-26 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         '2(C6 H5.01 Br Cu F1.11 N3) [+ C3 H7 N O]'
_chemical_formula_sum            'C12 H10.02 Br2 Cu2 F2.02 N6 [+ C3 H7 N O]'
_chemical_formula_weight         563.58

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'

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

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

_cell_length_a                   20.9979(11)
_cell_length_b                   7.0308(4)
_cell_length_c                   13.4573(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1986.73(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5620
_cell_measurement_theta_min      3.028
_cell_measurement_theta_max      29.971

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_F_000             1081
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    6.186
_shelx_estimated_absorpt_T_min   0.083
_shelx_estimated_absorpt_T_max   0.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6017
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '/f and /w scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            12837
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.027
_diffrn_reflns_theta_max         30.082
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1604
_reflns_number_gt                1450
_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.
 
 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.
;

_computing_data_collection       'Apex3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          SQUEEZE/PLATON
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.026 0.000 250 6 ' '
2 0.500 -0.028 0.500 250 6 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
  The unit cell contains 1 N,N-dimethylformamide molecule which has been
  treated as a diffuse contribution to the overall scattering without
  specific atom positions by SQUEEZE/PLATON.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0154P)²+3.1315P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1604
_refine_ls_number_parameters     76
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0454
_refine_ls_wR_factor_gt          0.0443
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_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 0.46695(8) 0.5828(3) 0.13171(18) 0.0271(4) Uani 1 1 d . . . . .
H1A H 0.445398 0.469086 0.113205 0.033 Uiso 0.254(3) 1 d R U P A 2
H1B H 0.445603 0.469221 0.151249 0.033 Uiso 0.254(3) 1 d R U P A 4
C2 C 0.43292(10) 0.750000 0.13251(17) 0.0132(4) Uani 1 2 d S T P A .
C3 C 0.36080(11) 0.750000 0.13542(17) 0.0147(4) Uani 1 2 d S T P . .
H3A H 0.344461 0.863981 0.100553 0.018 Uiso 0.5 1 calc R U P A .
H3AB H 0.344461 0.636019 0.100553 0.018 Uiso 0.5 1 calc R U P . .
C4 C 0.32686(8) 0.5970(2) 0.29726(13) 0.0168(3) Uani 1 1 d . . . . .
H4 H 0.330674 0.468451 0.276376 0.020 Uiso 1 1 calc R U . A .
Br1 Br 0.21399(2) 0.750000 0.59768(2) 0.01420(6) Uani 1 2 d S T P . .
Cu1 Cu 0.27820(2) 0.500000 0.500000 0.01466(7) Uani 1 2 d S T P . .
F1A F 0.4362(4) 0.4199(15) 0.1069(7) 0.044(3) Uani 0.254(3) 1 d . . P A 1
F1B F 0.4363(4) 0.4189(14) 0.1605(7) 0.047(3) Uani 0.254(3) 1 d . . P A 3
N1 N 0.31018(7) 0.65117(19) 0.38693(10) 0.0141(3) Uani 1 1 d . . . . .
N2 N 0.33784(9) 0.750000 0.23883(14) 0.0131(4) Uani 1 2 d S T P A .


_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 F1A 1.356(10) . ?
C1 F1B 1.376(10) . ?
C1 C2 1.376(2) . ?
C1 C1 1.388(4) 12_655 ?
C1 H1A 0.9515 . ?
C1 H1B 0.9525 . ?
C2 C3 1.515(3) . ?
C3 N2 1.473(3) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 N1 1.313(2) . ?
C4 N2 1.352(2) . ?
C4 H4 0.9500 . ?
Br1 Cu1 2.5758(2) 10_566 ?
Br1 Cu1 2.5759(2) . ?
Cu1 N1 1.9739(14) 4_566 ?
Cu1 N1 1.9739(14) . ?
N1 N1 1.390(3) 11_575 ?

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
F1A C1 C2 118.4(4) . . ?
F1B C1 C2 118.0(4) . . ?
F1A C1 C1 118.4(4) . 12_655 ?
C2 C1 C1 121.29(10) . 12_655 ?
C2 C1 H1A 118.2 . . ?
C1 C1 H1A 118.4 12_655 . ?
C2 C1 H1B 118.0 . . ?
C1 C1 H1B 118.1 12_655 . ?
C1 C2 C1 117.4(2) 11_575 . ?
C1 C2 C3 121.29(11) 11_575 . ?
C1 C2 C3 121.29(11) . . ?
N2 C3 C2 110.59(18) . . ?
N2 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
N2 C3 H3AB 109.5 . . ?
C2 C3 H3AB 109.5 . . ?
H3A C3 H3AB 108.1 . . ?
N1 C4 N2 110.45(15) . . ?
N1 C4 H4 124.8 . . ?
N2 C4 H4 124.8 . . ?
Cu1 Br1 Cu1 86.059(10) 10_566 . ?
N1 Cu1 N1 140.22(8) 4_566 . ?
N1 Cu1 Br1 98.75(4) 4_566 . ?
N1 Cu1 Br1 101.77(4) . . ?
N1 Cu1 Br1 101.77(4) 4_566 10_556 ?
N1 Cu1 Br1 98.75(4) . 10_556 ?
Br1 Cu1 Br1 116.877(15) . 10_556 ?
C4 N1 N1 106.86(9) . 11_575 ?
C4 N1 Cu1 130.03(12) . . ?
N1 N1 Cu1 122.58(4) 11_575 . ?
C4 N2 C4 105.39(19) . 11_575 ?
C4 N2 C3 127.25(10) . . ?
C4 N2 C3 127.25(10) 11_575 . ?

_refine_diff_density_max         0.415
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.081



####################################################################### 
# 
# 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_20p_L1_80p_L2_MONT
_database_code_depnum_ccdc_archive 'CCDC 2183219'
loop_
_audit_author_name
_audit_author_address
'David Jenkins'
;University of Tennessee
United States of America
;
_audit_update_record             
;
2022-06-30 deposited with the CCDC.	2022-12-26 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         '2(C6 H4.64 Br Cu F1.36 N3) [+ C3 H7 N O]'
_chemical_formula_sum            'C12 H9.28 Br2 Cu2 F2.72 N6 [+ C3 H7 N O]'
_chemical_formula_weight         575.45

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'

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

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

_cell_length_a                   21.1163(13)
_cell_length_b                   7.0507(4)
_cell_length_c                   13.4185(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1997.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2852
_cell_measurement_theta_min      3.036
_cell_measurement_theta_max      29.804

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_F_000             1103
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    6.159
_shelx_estimated_absorpt_T_min   0.084
_shelx_estimated_absorpt_T_max   0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6549
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            10232
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.036
_diffrn_reflns_theta_max         30.041
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1611
_reflns_number_gt                1361
_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.
 
 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.
;

_computing_data_collection       'Apex3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          SQUEEZE/PLATON
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.026 0.000 251 81 ' '
2 0.500 -0.027 0.500 251 81 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
  The unit cell contains 1 N,N-dimethylformamide molecule which has been
  treated as a diffuse contribution to the overall scattering without
  specific atom positions by SQUEEZE/PLATON.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+6.0054P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1611
_refine_ls_number_parameters     76
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0625
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_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 0.46703(14) 0.5850(4) 0.1320(3) 0.0354(8) Uani 1 1 d . . . . .
H1A H 0.445917 0.473023 0.159041 0.042 Uiso 0.160(5) 1 d R U P A 2
H1B H 0.445639 0.472555 0.107173 0.042 Uiso 0.160(5) 1 d R U P A 4
C2 C 0.43296(17) 0.750000 0.1330(3) 0.0126(7) Uani 1 2 d S T P A .
C3 C 0.36141(17) 0.750000 0.1348(3) 0.0146(7) Uani 1 2 d S T P . .
H3A H 0.345335 0.863679 0.099663 0.018 Uiso 0.5 1 calc R U P A .
H3AB H 0.345335 0.636321 0.099663 0.018 Uiso 0.5 1 calc R U P . .
C4 C 0.32668(12) 0.5967(3) 0.29691(19) 0.0149(5) Uani 1 1 d . . . . .
H4 H 0.330317 0.468496 0.275896 0.018 Uiso 1 1 calc R U . A .
Br1 Br 0.21459(2) 0.250000 0.40200(3) 0.01306(9) Uani 1 2 d S T P . .
Cu1 Cu 0.27795(2) 0.500000 0.500000 0.01380(11) Uani 1 2 d S T P . .
F1A F 0.4364(3) 0.4214(8) 0.1716(6) 0.0379(19) Uani 0.340(5) 1 d . . P A 1
F1B F 0.4367(3) 0.4247(9) 0.0970(6) 0.041(2) Uani 0.340(5) 1 d . . P A 3
N1 N 0.33814(14) 0.750000 0.2386(2) 0.0125(6) Uani 1 2 d S T P A .
N2 N 0.30974(10) 0.6514(3) 0.38704(15) 0.0129(4) Uani 1 1 d . . . . .


_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 C2 1.368(4) . ?
C1 F1B 1.381(6) . ?
C1 C1 1.392(6) 12_655 ?
C1 F1A 1.426(6) . ?
C1 H1A 0.9766 . ?
C1 H1B 0.9713 . ?
C2 C3 1.511(5) . ?
C3 N1 1.476(4) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 N2 1.319(3) . ?
C4 N1 1.356(3) . ?
C4 H4 0.9500 . ?
Br1 Cu1 2.5741(4) 10_556 ?
Br1 Cu1 2.5741(4) . ?
Cu1 N2 1.972(2) 4_566 ?
Cu1 N2 1.972(2) . ?
N2 N2 1.390(4) 11_575 ?

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
C2 C1 F1B 117.1(4) . . ?
C2 C1 C1 121.73(18) . 12_655 ?
C2 C1 F1A 116.5(3) . . ?
C1 C1 F1A 117.0(3) 12_655 . ?
C2 C1 H1A 116.3 . . ?
C1 C1 H1A 117.2 12_655 . ?
C2 C1 H1B 116.9 . . ?
C1 C1 H1B 117.7 12_655 . ?
C1 C2 C1 116.5(4) 11_575 . ?
C1 C2 C3 121.74(18) 11_575 . ?
C1 C2 C3 121.74(18) . . ?
N1 C3 C2 110.4(3) . . ?
N1 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
N1 C3 H3AB 109.6 . . ?
C2 C3 H3AB 109.6 . . ?
H3A C3 H3AB 108.1 . . ?
N2 C4 N1 110.1(2) . . ?
N2 C4 H4 124.9 . . ?
N1 C4 H4 124.9 . . ?
Cu1 Br1 Cu1 86.435(15) 10_556 . ?
N2 Cu1 N2 140.19(13) 4_566 . ?
N2 Cu1 Br1 101.47(6) 4_566 . ?
N2 Cu1 Br1 98.92(6) . . ?
N2 Cu1 Br1 98.92(6) 4_566 10_566 ?
N2 Cu1 Br1 101.47(6) . 10_566 ?
Br1 Cu1 Br1 117.37(2) . 10_566 ?
C4 N1 C4 105.7(3) 11_575 . ?
C4 N1 C3 127.13(14) 11_575 . ?
C4 N1 C3 127.13(14) . . ?
C4 N2 N2 107.02(14) . 11_575 ?
C4 N2 Cu1 129.69(17) . . ?
N2 N2 Cu1 122.79(6) 11_575 . ?

_refine_diff_density_max         0.678
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.115




####################################################################### 
# 
# 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_L2_MONT
_database_code_depnum_ccdc_archive 'CCDC 2183220'
loop_
_audit_author_name
_audit_author_address
'David Jenkins'
;University of Tennessee
United States of America
;
_audit_update_record             
;
2022-06-30 deposited with the CCDC.	2022-12-26 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         '2(C6 H4 Br Cu F2 N3), C3 H7 N O'
_chemical_formula_sum            'C15 H14 Br2 Cu2 F4 N7 O'
_chemical_formula_weight         671.23

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'
Br Br -0.6763 1.2805 '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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'

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

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

_cell_length_a                   21.2459(18)
_cell_length_b                   7.0831(6)
_cell_length_c                   13.3692(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2011.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      3.91
_cell_measurement_theta_max      72.29

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_F_000             1300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    7.834
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5525
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            13669
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.906
_diffrn_reflns_theta_max         72.283
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1123
_reflns_number_gt                1094
_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       'Apex3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0212P)²+1.8867P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1123
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0457
_refine_ls_wR_factor_gt          0.0455
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.46759(17) 0.5851(5) 0.1566(4) 0.0142(7) Uani 0.507(4) 1 d . . P A 1
C1B C 0.46731(17) 0.5956(5) 0.1084(4) 0.0135(8) Uani 0.493(4) 1 d . . P A 2
C2 C 0.43308(10) 0.750000 0.13323(14) 0.0119(4) Uani 1 2 d S T P . .
C3 C 0.36197(10) 0.750000 0.13491(14) 0.0128(4) Uani 1 2 d S T P A .
H3A H 0.346119 0.863104 0.099432 0.015 Uiso 0.5 1 calc R U P . .
H3AB H 0.346119 0.636896 0.099432 0.015 Uiso 0.5 1 calc R U P . .
C4 C 0.32644(7) 0.5974(2) 0.29685(10) 0.0121(3) Uani 1 1 d . . . . .
H4 H 0.330285 0.469776 0.275951 0.015 Uiso 1 1 calc R U . . .
C5 C 0.500000 0.250000 0.5738(5) 0.084(2) Uani 1 4 d S T P . .
C6 C 0.44198(17) 0.250000 0.4218(3) 0.0573(10) Uani 1 2 d S T P . .
H6A H 0.444434 0.338574 0.365574 0.069 Uiso 0.5 1 calc R U P B .
H6B H 0.408046 0.288646 0.466990 0.069 Uiso 0.5 1 calc R U P . .
H6C H 0.433380 0.122780 0.396382 0.069 Uiso 0.5 1 calc R U P . .
Br1 Br 0.21544(2) 0.750000 0.59832(2) 0.01104(9) Uani 1 2 d S T P . .
Cu1 Cu 0.27746(2) 0.500000 0.500000 0.01216(11) Uani 1 2 d S T P . .
F1A F 0.43686(9) 0.4253(3) 0.18185(16) 0.0237(6) Uani 0.507(4) 1 d . . P A 1
F1B F 0.43706(9) 0.4352(3) 0.08443(15) 0.0220(6) Uani 0.493(4) 1 d . . P A 2
N1 N 0.30907(6) 0.65209(17) 0.38646(9) 0.0108(2) Uani 1 1 d . . . . .
N2 N 0.33810(8) 0.750000 0.23847(12) 0.0107(3) Uani 1 2 d S T P . .
N3 N 0.500000 0.250000 0.4743(2) 0.0288(7) Uani 1 4 d S T P B .
O1 O 0.5307(3) 0.2995(9) 0.6338(4) 0.045(2) Uani 0.25 1 d . . 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
C1A F1A 1.350(4) . ?
C1A C1A 1.377(7) 12_655 ?
C1A C2 1.414(4) . ?
C1B F1B 1.344(4) . ?
C1B C2 1.355(4) . ?
C1B C1B 1.389(7) 12_655 ?
C2 C3 1.511(3) . ?
C3 N2 1.474(2) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 N1 1.3119(18) . ?
C4 N2 1.3558(17) . ?
C4 H4 0.9500 . ?
C5 O1 1.092(7) 11_565 ?
C5 O1 1.092(7) 12_655 ?
C5 O1 1.092(7) 2_655 ?
C5 O1 1.092(7) . ?
C5 N3 1.330(8) . ?
C6 N3 1.419(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 H6A 0.98(3) 11_565 ?
C6 H6B 0.98(2) 11_565 ?
C6 H6C 0.980(15) 11_565 ?
Br1 Cu1 2.5691(2) . ?
Br1 Cu1 2.5691(2) 10_566 ?
Cu1 N1 1.9787(12) 4_566 ?
Cu1 N1 1.9787(12) . ?
N1 N1 1.387(2) 11_575 ?
O1 O1 0.702(12) 11_565 ?
O1 O1 1.304(13) 12_655 ?
O1 O1 1.480(13) 2_655 ?

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
F1A C1A C1A 118.93(18) . 12_655 ?
F1A C1A C2 119.8(3) . . ?
C1A C1A C2 121.24(16) 12_655 . ?
F1B C1B C2 119.0(3) . . ?
C2 C1B C1B 122.46(17) . 12_655 ?
C1A C2 C1A 111.4(3) . 11_575 ?
C1B C2 C3 122.71(18) . . ?
C1B C2 C3 122.71(18) 11_575 . ?
C1A C2 C3 121.01(17) . . ?
C1A C2 C3 121.01(17) 11_575 . ?
N2 C3 C2 110.97(16) . . ?
N2 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
N2 C3 H3AB 109.4 . . ?
C2 C3 H3AB 109.4 . . ?
H3A C3 H3AB 108.0 . . ?
N1 C4 N2 110.00(12) . . ?
N1 C4 H4 125.0 . . ?
N2 C4 H4 125.0 . . ?
O1 C5 O1 85.4(8) 11_565 12_655 ?
O1 C5 O1 37.5(7) 11_565 . ?
O1 C5 O1 73.3(8) 12_655 . ?
O1 C5 O1 85.4(8) 2_655 . ?
O1 C5 N3 137.3(4) 11_565 . ?
O1 C5 N3 137.3(4) 12_655 . ?
O1 C5 N3 137.3(4) 2_655 . ?
O1 C5 N3 137.3(4) . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C6 H6A 109.5(7) . 11_565 ?
H6A C6 H6A 79.6 . 11_565 ?
H6B C6 H6A 133.7 . 11_565 ?
H6C C6 H6A 32.4 . 11_565 ?
N3 C6 H6B 109.5(5) . 11_565 ?
H6A C6 H6B 133.7 . 11_565 ?
H6B C6 H6B 32.4 . 11_565 ?
H6C C6 H6B 79.6 . 11_565 ?
H6A C6 H6B 109.5 11_565 11_565 ?
N3 C6 H6C 109.5(3) . 11_565 ?
H6A C6 H6C 32.4 . 11_565 ?
H6B C6 H6C 79.6 . 11_565 ?
H6C C6 H6C 133.7 . 11_565 ?
H6A C6 H6C 109.5 11_565 11_565 ?
H6B C6 H6C 109.5 11_565 11_565 ?
Cu1 Br1 Cu1 87.145(11) . 10_566 ?
N1 Cu1 N1 140.33(7) 4_566 . ?
N1 Cu1 Br1 101.03(3) 4_566 10_556 ?
N1 Cu1 Br1 99.02(3) . 10_556 ?
N1 Cu1 Br1 99.02(3) 4_566 . ?
N1 Cu1 Br1 101.03(3) . . ?
Br1 Cu1 Br1 118.278(15) 10_556 . ?
C4 N1 N1 107.16(8) . 11_575 ?
C4 N1 Cu1 129.45(10) . . ?
N1 N1 Cu1 122.98(3) 11_575 . ?
C4 N2 C4 105.69(16) . 11_575 ?
C4 N2 C3 127.11(8) . . ?
C4 N2 C3 127.11(8) 11_575 . ?
C5 N3 C6 119.7(2) . 2_655 ?
C5 N3 C6 119.7(2) . . ?
C6 N3 C6 120.6(4) 2_655 . ?
O1 O1 C5 71.3(3) 11_565 . ?
O1 O1 O1 89.996(3) 11_565 12_655 ?
C5 O1 O1 53.3(4) . 12_655 ?
C5 O1 O1 47.3(4) . 2_655 ?

_refine_diff_density_max         0.398
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.095



