# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_Cu(I2-L1)NO3
_database_code_depnum_ccdc_archive 'CCDC 1872089'
loop_
_audit_author_name
_audit_author_address
'Scopelliti Rosario'
;nstitut des Sciences et Ing?nierie Chimiques, ?cole Polytechnique F?d?rale de Lausanne (EPFL)
Switzerland
;

_audit_update_record             
;
2018-10-08 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H11 Cl Cu I2 N2 O'
_chemical_formula_sum            'C14 H11 Cl Cu I2 N2 O'
_chemical_formula_weight         576.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6342(4)
_cell_length_b                   8.3051(6)
_cell_length_c                   13.3598(10)
_cell_angle_alpha                74.533(6)
_cell_angle_beta                 88.995(5)
_cell_angle_gamma                79.331(5)
_cell_volume                     801.80(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    3187
_cell_measurement_theta_min      3.9620
_cell_measurement_theta_max      29.1910

_exptl_crystal_description       plate
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.386
_exptl_crystal_F_000             538
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.083
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 1 -2 0.1161
-1 -3 16 0.0345
2 3 -16 0.0429
-7 7 3 0.1315
-11 -4 -1 0.0892
0 -12 -4 0.0714
2 12 4 0.0918
3 7 -11 0.0649
10 6 4 0.1736
0 -3 -19 0.0395
-6 -2 -15 0.0664
10 1 4 0.1888
1 3 19 0.0410
3 11 8 0.0824
-8 -4 10 0.0742
-6 4 -10 0.1083
_exptl_absorpt_coefficient_mu    5.377
_shelx_estimated_absorpt_T_min   0.271
_shelx_estimated_absorpt_T_max   0.664
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.2665
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00   5.00   1.00    1.00    --   -9.84 -99.00 120.00   25
  2  ω    -76.00  18.00   1.00    1.00    --   -9.84 -57.00 120.00   94
  3  ω    -71.00  17.00   1.00    1.00    --   -9.84 -77.00   0.00   88
  4  ω    -32.00  63.00   1.00    1.00    --   -9.84  57.00 -90.00   95
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            3771
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.379
_diffrn_reflns_theta_max         29.597
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3771
_reflns_number_gt                3102
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 3.10.3 (CCDC, 2018)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_refine_special_details          
;
 Refined as a 2-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)+(0.0125P)²+3.5769P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         3771
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0751
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.142
_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
I2 I 0.50945(6) 0.15407(6) 0.08461(3) 0.01731(12) Uani 1 1 d . . . . .
I1 I 0.07046(6) 0.81823(5) 0.11832(3) 0.01697(11) Uani 1 1 d . . . . .
Cu1 Cu 0.20913(10) 0.61038(9) 0.49093(6) 0.01035(17) Uani 1 1 d . . . . .
O1 O 0.1465(6) 0.6236(5) 0.3513(3) 0.0133(9) Uani 1 1 d . . . . .
N1 N 0.2691(6) 0.3599(6) 0.5251(4) 0.0100(11) Uani 1 1 d . . . . .
N2 N 0.1772(7) 0.6212(7) 0.6371(4) 0.0107(11) Uani 1 1 d . . . . .
C3 C 0.2963(8) 0.4726(8) 0.1290(5) 0.0132(13) Uani 1 1 d . . . . .
H3 H 0.291201 0.513670 0.055372 0.016 Uiso 1 1 calc R U . . .
C2 C 0.2149(8) 0.5752(8) 0.1880(5) 0.0121(13) Uani 1 1 d . . . . .
C8 C 0.2782(8) 0.2585(8) 0.6341(5) 0.0129(13) Uani 1 1 d . . . . .
H8A H 0.347572 0.143036 0.639877 0.015 Uiso 1 1 calc R U . . .
H8B H 0.156245 0.247209 0.657633 0.015 Uiso 1 1 calc R U . . .
C4 C 0.3862(8) 0.3088(8) 0.1764(5) 0.0126(13) Uani 1 1 d . . . . .
C1 C 0.2215(8) 0.5214(8) 0.2986(5) 0.0103(12) Uani 1 1 d . . . . .
C9 C 0.3659(8) 0.3420(8) 0.7038(5) 0.0103(12) Uani 1 1 d . . . . .
H9A H 0.397550 0.258490 0.772048 0.012 Uiso 1 1 calc R U . . .
H9B H 0.477894 0.371808 0.672272 0.012 Uiso 1 1 calc R U . . .
C7 C 0.3190(8) 0.2808(8) 0.4558(5) 0.0129(13) Uani 1 1 d . . . . .
H7 H 0.362178 0.161784 0.480128 0.015 Uiso 1 1 calc R U . . .
C12 C 0.1135(9) 0.6624(9) 0.8341(5) 0.0190(15) Uani 1 1 d . . . . .
H12 H 0.090638 0.675187 0.901922 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3162(8) 0.3540(8) 0.3452(5) 0.0113(13) Uani 1 1 d . . . . .
C14 C 0.0735(8) 0.7619(8) 0.6517(5) 0.0145(13) Uani 1 1 d . . . . .
H14 H 0.021206 0.847791 0.592283 0.017 Uiso 1 1 calc R U . . .
C5 C 0.3960(8) 0.2491(8) 0.2828(5) 0.0123(13) Uani 1 1 d . . . . .
H5 H 0.456836 0.136726 0.314596 0.015 Uiso 1 1 calc R U . . .
C13 C 0.0389(9) 0.7886(9) 0.7476(5) 0.0163(14) Uani 1 1 d . . . . .
H13 H -0.034150 0.890596 0.754473 0.020 Uiso 1 1 calc R U . . .
C11 C 0.2217(9) 0.5178(9) 0.8203(5) 0.0176(15) Uani 1 1 d . . . . .
H11 H 0.276011 0.431352 0.878937 0.021 Uiso 1 1 calc R U . . .
C10 C 0.2515(8) 0.4982(8) 0.7205(5) 0.0148(14) Uani 1 1 d . . . . .
Cl1 Cl 0.2695(2) 0.8741(2) 0.43842(12) 0.0159(3) 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
I2 C4 2.096(6) . ?
I1 C2 2.090(6) . ?
Cu1 O1 1.903(4) . ?
Cu1 N1 1.973(5) . ?
Cu1 N2 1.987(5) . ?
Cu1 Cl1 2.2460(17) . ?
O1 C1 1.292(7) . ?
N1 C7 1.286(8) . ?
N1 C8 1.471(8) . ?
N2 C14 1.344(8) . ?
N2 C10 1.345(8) . ?
C3 C2 1.371(9) . ?
C3 C4 1.390(9) . ?
C3 H3 0.9500 . ?
C2 C1 1.423(8) . ?
C8 C9 1.527(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C4 C5 1.373(9) . ?
C1 C6 1.424(9) . ?
C9 C10 1.491(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C7 C6 1.439(9) . ?
C7 H7 0.9500 . ?
C12 C11 1.379(9) . ?
C12 C13 1.383(9) . ?
C12 H12 0.9500 . ?
C6 C5 1.414(9) . ?
C14 C13 1.370(9) . ?
C14 H14 0.9500 . ?
C5 H5 0.9500 . ?
C13 H13 0.9500 . ?
C11 C10 1.395(9) . ?
C11 H11 0.9500 . ?

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
O1 Cu1 N1 91.14(19) . . ?
O1 Cu1 N2 158.7(2) . . ?
N1 Cu1 N2 95.3(2) . . ?
O1 Cu1 Cl1 89.67(14) . . ?
N1 Cu1 Cl1 154.61(16) . . ?
N2 Cu1 Cl1 93.00(16) . . ?
C1 O1 Cu1 125.4(4) . . ?
C7 N1 C8 117.5(5) . . ?
C7 N1 Cu1 122.1(4) . . ?
C8 N1 Cu1 120.0(4) . . ?
C14 N2 C10 118.9(5) . . ?
C14 N2 Cu1 116.7(4) . . ?
C10 N2 Cu1 124.4(4) . . ?
C2 C3 C4 120.3(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C2 C1 122.2(6) . . ?
C3 C2 I1 120.9(5) . . ?
C1 C2 I1 116.9(4) . . ?
N1 C8 C9 110.9(5) . . ?
N1 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C5 C4 C3 120.3(6) . . ?
C5 C4 I2 120.1(5) . . ?
C3 C4 I2 119.7(4) . . ?
O1 C1 C2 120.2(5) . . ?
O1 C1 C6 123.4(5) . . ?
C2 C1 C6 116.4(5) . . ?
C10 C9 C8 113.9(5) . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N1 C7 C6 126.6(6) . . ?
N1 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
C11 C12 C13 119.0(6) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C5 C6 C1 120.4(6) . . ?
C5 C6 C7 118.0(6) . . ?
C1 C6 C7 121.3(6) . . ?
N2 C14 C13 123.7(6) . . ?
N2 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C14 C13 C12 118.0(6) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C12 C11 C10 120.2(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
N2 C10 C11 120.2(6) . . ?
N2 C10 C9 118.6(5) . . ?
C11 C10 C9 121.2(6) . . ?

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
C4 C3 C2 C1 1.4(10) . . . . ?
C4 C3 C2 I1 -177.5(5) . . . . ?
C7 N1 C8 C9 133.0(6) . . . . ?
Cu1 N1 C8 C9 -40.0(6) . . . . ?
C2 C3 C4 C5 -0.8(10) . . . . ?
C2 C3 C4 I2 179.9(5) . . . . ?
Cu1 O1 C1 C2 -156.2(4) . . . . ?
Cu1 O1 C1 C6 22.7(8) . . . . ?
C3 C2 C1 O1 178.4(6) . . . . ?
I1 C2 C1 O1 -2.7(8) . . . . ?
C3 C2 C1 C6 -0.6(9) . . . . ?
I1 C2 C1 C6 178.3(4) . . . . ?
N1 C8 C9 C10 72.6(7) . . . . ?
C8 N1 C7 C6 178.1(6) . . . . ?
Cu1 N1 C7 C6 -9.0(9) . . . . ?
O1 C1 C6 C5 -179.6(6) . . . . ?
C2 C1 C6 C5 -0.7(9) . . . . ?
O1 C1 C6 C7 6.4(9) . . . . ?
C2 C1 C6 C7 -174.7(5) . . . . ?
N1 C7 C6 C5 172.8(6) . . . . ?
N1 C7 C6 C1 -13.1(10) . . . . ?
C10 N2 C14 C13 0.3(9) . . . . ?
Cu1 N2 C14 C13 -179.9(5) . . . . ?
C3 C4 C5 C6 -0.5(9) . . . . ?
I2 C4 C5 C6 178.8(4) . . . . ?
C1 C6 C5 C4 1.3(9) . . . . ?
C7 C6 C5 C4 175.4(6) . . . . ?
N2 C14 C13 C12 -0.8(10) . . . . ?
C11 C12 C13 C14 1.3(10) . . . . ?
C13 C12 C11 C10 -1.4(10) . . . . ?
C14 N2 C10 C11 -0.4(9) . . . . ?
Cu1 N2 C10 C11 179.8(5) . . . . ?
C14 N2 C10 C9 179.7(5) . . . . ?
Cu1 N2 C10 C9 -0.1(8) . . . . ?
C12 C11 C10 N2 1.0(10) . . . . ?
C12 C11 C10 C9 -179.1(6) . . . . ?
C8 C9 C10 N2 -51.4(8) . . . . ?
C8 C9 C10 C11 128.7(6) . . . . ?

_refine_diff_density_max         1.595
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.206





_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_Cu(Br2-L1)NO3
_database_code_depnum_ccdc_archive 'CCDC 1872090'
loop_
_audit_author_name
_audit_author_address
'Scopelliti Rosario'
;nstitut des Sciences et Ing?nierie Chimiques, ?cole Polytechnique F?d?rale de Lausanne (EPFL)
Switzerland
;

_audit_update_record             
;
2018-10-08 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H22 Br4 Cu2 N6 O8'
_chemical_formula_sum            'C28 H22 Br4 Cu2 N6 O8'
_chemical_formula_weight         1017.23

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'
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      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                   14.25361(14)
_cell_length_b                   10.15411(9)
_cell_length_c                   21.8598(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.3364(9)
_cell_angle_gamma                90
_cell_volume                     3163.77(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    140.00(10)
_cell_measurement_reflns_used    14237
_cell_measurement_theta_min      4.7800
_cell_measurement_theta_max      75.2040

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.136
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.533
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.140
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 1 -12 0.0527
-6 4 7 0.2890
5 -1 12 0.0854
8 -2 -6 0.2152
3 6 -1 0.0843
-4 -6 2 0.2988
4 2 12 0.1332
4 -3 11 0.1093
6 -5 0 0.1987
2 -4 10 0.1758
-1 -3 13 0.1730
-8 -3 5 0.2503
-7 -4 -2 0.2532
-9 -2 1 0.2245
3 -4 -10 0.2038
-7 -1 -9 0.1221
-8 0 -7 0.1199
2 3 12 0.1760
6 -2 10 0.0933
-4 1 -12 0.0543
-7 3 -8 0.1346
-2 6 1 0.1785
2 -3 13 0.1279
6 -5 5 0.1681
-6 1 -11 0.0579
_exptl_absorpt_coefficient_mu    8.110
_shelx_estimated_absorpt_T_min   0.098
_shelx_estimated_absorpt_T_max   0.396
_exptl_absorpt_correction_T_min  0.110
_exptl_absorpt_correction_T_max  0.469
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      140.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.2665
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  22.00   1.00    1.00    --  -43.01  57.00  90.00   85
  2  ω    -84.00  30.00   1.00    1.00    --  -43.01  19.00  30.00  114
  3  ω      2.00  55.00   1.00    1.00    --   43.01 -99.00-180.00   53
  4  ω     30.00  98.00   1.00    1.00    --   43.01-125.00 -60.00   68
  5  ω     38.00 141.00   1.00    4.00    --  109.26 -77.00 -60.00  103
  6  ω    108.00 141.00   1.00    4.00    --  109.26 -77.00  90.00   33
  7  ω    109.00 138.00   1.00    4.00    --  109.26 -30.00  90.00   29
  8  ω     85.00 177.00   1.00    4.00    --  109.26  45.00 120.00   92
  9  ω    107.00 146.00   1.00    4.00    --  109.26 111.00  60.00   39
 10  ω    109.00 177.00   1.00    4.00    --  109.26 111.00  30.00   68
 11  ω    137.00 164.00   1.00    4.00    --  109.26  30.00-150.00   27
 12  ω    100.00 136.00   1.00    4.00    --  109.26  30.00-150.00   36
 13  ω     37.00 138.00   1.00    4.00    --  109.26 -30.00 -60.00  101
 14  ω     79.00 115.00   1.00    4.00    --  109.26-111.00  90.00   36
 15  ω     51.00 100.00   1.00    4.00    --  109.26 -94.00 150.00   49
 16  ω     33.00  86.00   1.00    4.00    --  109.26 -30.00  90.00   53
 17  ω     33.00  79.00   1.00    4.00    --  109.26 -77.00  90.00   46
 18  ω     49.00 116.00   1.00    4.00    --  109.26-111.00 -90.00   67
 19  ω   -123.00 -89.00   1.00    1.00    --  -43.01 -99.00  90.00   34
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            22226
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.692
_diffrn_reflns_theta_max         75.303
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6440
_reflns_number_gt                6275
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 3.10.3 (CCDC, 2018)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_refine_special_details          
;
 Refined as a 2-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)+(0.0396P)²+2.5995P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00118(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6440
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0730
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_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
Br3 Br 0.64562(2) 0.59033(2) 0.31568(2) 0.01949(8) Uani 1 1 d . . . . .
Br1 Br 0.39268(2) -0.09611(2) 0.31928(2) 0.02260(8) Uani 1 1 d . . . . .
Br4 Br 0.66790(2) 0.30257(3) 0.53676(2) 0.02751(9) Uani 1 1 d . . . . .
Br2 Br 0.39984(2) 0.20387(3) 0.53628(2) 0.03140(9) Uani 1 1 d . . . . .
Cu1 Cu 0.39554(2) 0.30987(3) 0.20027(2) 0.01394(9) Uani 1 1 d . . . . .
Cu2 Cu 0.61672(2) 0.18373(3) 0.20499(2) 0.01402(9) Uani 1 1 d . . . . .
O1 O 0.41289(12) 0.17430(15) 0.26067(7) 0.0169(3) Uani 1 1 d . . . . .
O2 O 0.40200(12) 0.15236(16) 0.14350(8) 0.0189(3) Uani 1 1 d . . . . .
O6 O 0.55897(11) 0.32616(15) 0.15405(7) 0.0165(3) Uani 1 1 d . . . . .
O5 O 0.63709(13) 0.31908(16) 0.26232(8) 0.0206(3) Uani 1 1 d . . . . .
O7 O 0.69983(13) 0.40094(18) 0.13855(9) 0.0273(4) Uani 1 1 d . . . . .
O3 O 0.25589(13) 0.1448(2) 0.16997(8) 0.0262(4) Uani 1 1 d . . . . .
O8 O 0.58060(15) 0.53362(17) 0.13353(9) 0.0295(4) Uani 1 1 d . . . . .
N5 N 0.61808(13) 0.06584(19) 0.13237(9) 0.0159(4) Uani 1 1 d . . . . .
N1 N 0.40671(12) 0.44831(17) 0.26225(8) 0.0126(3) Uani 1 1 d . . . . .
N2 N 0.36709(14) 0.43594(19) 0.12987(9) 0.0159(4) Uani 1 1 d . . . . .
N6 N 0.61515(14) 0.42441(19) 0.14231(9) 0.0170(4) Uani 1 1 d . . . . .
N4 N 0.62775(13) 0.04427(18) 0.26557(9) 0.0154(4) Uani 1 1 d . . . . .
O4 O 0.32156(17) -0.02606(19) 0.12881(10) 0.0359(5) Uani 1 1 d . . . . .
N3 N 0.32452(14) 0.08725(19) 0.14765(9) 0.0168(4) Uani 1 1 d . . . . .
C8 C 0.41220(16) 0.5851(2) 0.24107(10) 0.0156(4) Uani 1 1 d . . . . .
H8A H 0.471544 0.598501 0.218600 0.019 Uiso 1 1 calc R U . . .
H8B H 0.412170 0.645144 0.276746 0.019 Uiso 1 1 calc R U . . .
C1 C 0.40848(15) 0.1844(2) 0.31994(10) 0.0135(4) Uani 1 1 d . . . . .
C6 C 0.40824(16) 0.3060(2) 0.35203(10) 0.0148(4) Uani 1 1 d . . . . .
C15 C 0.64319(15) 0.3104(2) 0.32114(10) 0.0152(4) Uani 1 1 d . . . . .
C16 C 0.64829(16) 0.4264(2) 0.35715(11) 0.0166(4) Uani 1 1 d . . . . .
C7 C 0.41022(15) 0.4305(2) 0.32005(10) 0.0133(4) Uani 1 1 d . . . . .
H7 H 0.414595 0.507392 0.344677 0.016 Uiso 1 1 calc R U . . .
C28 C 0.64877(17) 0.1168(2) 0.07956(11) 0.0205(5) Uani 1 1 d . . . . .
H28 H 0.676022 0.202190 0.080073 0.025 Uiso 1 1 calc R U . . .
C21 C 0.63611(15) 0.0638(2) 0.32342(11) 0.0158(4) Uani 1 1 d . . . . .
H21 H 0.637024 -0.012247 0.348754 0.019 Uiso 1 1 calc R U . . .
C2 C 0.40381(16) 0.0704(2) 0.35746(11) 0.0161(4) Uani 1 1 d . . . . .
C14 C 0.3819(2) 0.3898(2) 0.07310(12) 0.0241(5) Uani 1 1 d . . . . .
H14 H 0.402392 0.301290 0.068696 0.029 Uiso 1 1 calc R U . . .
C3 C 0.40263(17) 0.0741(2) 0.42025(11) 0.0189(5) Uani 1 1 d . . . . .
H3 H 0.400411 -0.004950 0.443418 0.023 Uiso 1 1 calc R U . . .
C4 C 0.40476(18) 0.1966(2) 0.44936(10) 0.0194(5) Uani 1 1 d . . . . .
C10 C 0.34128(16) 0.5626(2) 0.13592(10) 0.0160(4) Uani 1 1 d . . . . .
C20 C 0.64428(16) 0.1897(2) 0.35388(11) 0.0160(4) Uani 1 1 d . . . . .
C9 C 0.32943(17) 0.6176(2) 0.19935(11) 0.0185(4) Uani 1 1 d . . . . .
H9A H 0.271338 0.581425 0.217389 0.022 Uiso 1 1 calc R U . . .
H9B H 0.322378 0.714459 0.196755 0.022 Uiso 1 1 calc R U . . .
C5 C 0.40699(17) 0.3108(2) 0.41614(11) 0.0181(4) Uani 1 1 d . . . . .
H5 H 0.407683 0.393451 0.436533 0.022 Uiso 1 1 calc R U . . .
C18 C 0.65672(18) 0.3041(2) 0.45005(11) 0.0202(5) Uani 1 1 d . . . . .
C17 C 0.65354(17) 0.4254(2) 0.41996(11) 0.0189(4) Uani 1 1 d . . . . .
H17 H 0.654963 0.505428 0.442418 0.023 Uiso 1 1 calc R U . . .
C19 C 0.65217(17) 0.1883(2) 0.41821(11) 0.0185(5) Uani 1 1 d . . . . .
H19 H 0.654329 0.106791 0.439476 0.022 Uiso 1 1 calc R U . . .
C27 C 0.6425(2) 0.0507(3) 0.02439(12) 0.0263(5) Uani 1 1 d . . . . .
H27 H 0.664849 0.089538 -0.012270 0.032 Uiso 1 1 calc R U . . .
C22 C 0.62285(18) -0.0934(2) 0.24447(11) 0.0211(5) Uani 1 1 d . . . . .
H22A H 0.605429 -0.150765 0.279218 0.025 Uiso 1 1 calc R U . . .
H22B H 0.685479 -0.121247 0.230006 0.025 Uiso 1 1 calc R U . . .
C24 C 0.58293(16) -0.0566(2) 0.13276(11) 0.0184(4) Uani 1 1 d . . . . .
C23 C 0.55124(19) -0.1110(2) 0.19271(12) 0.0234(5) Uani 1 1 d . . . . .
H23A H 0.537864 -0.206098 0.187725 0.028 Uiso 1 1 calc R U . . .
H23B H 0.491996 -0.067087 0.204416 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3691(2) 0.4638(3) 0.02114(12) 0.0306(6) Uani 1 1 d . . . . .
H13 H 0.378868 0.426528 -0.018180 0.037 Uiso 1 1 calc R U . . .
C25 C 0.5744(2) -0.1291(3) 0.07887(13) 0.0286(6) Uani 1 1 d . . . . .
H25 H 0.549365 -0.215724 0.079678 0.034 Uiso 1 1 calc R U . . .
C11 C 0.3289(2) 0.6432(3) 0.08536(12) 0.0288(6) Uani 1 1 d . . . . .
H11 H 0.311653 0.732822 0.090621 0.035 Uiso 1 1 calc R U . . .
C26 C 0.6028(2) -0.0737(3) 0.02406(13) 0.0307(6) Uani 1 1 d . . . . .
H26 H 0.595174 -0.120476 -0.013257 0.037 Uiso 1 1 calc R U . . .
C12 C 0.3418(3) 0.5929(3) 0.02728(13) 0.0364(7) Uani 1 1 d . . . . .
H12 H 0.332037 0.646658 -0.007766 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br3 C16 1.896(2) . ?
Br1 C2 1.892(2) . ?
Br4 C18 1.901(2) . ?
Br2 C4 1.903(2) . ?
Cu1 O1 1.9223(16) . ?
Cu1 N1 1.9583(18) . ?
Cu1 O2 2.0267(17) . ?
Cu1 N2 2.0407(19) . ?
Cu2 O5 1.8813(17) . ?
Cu2 N4 1.9445(19) . ?
Cu2 N5 1.989(2) . ?
Cu2 O6 1.9997(16) . ?
O1 C1 1.302(3) . ?
O2 N3 1.291(3) . ?
O6 N6 1.306(3) . ?
O5 C15 1.291(3) . ?
O7 N6 1.234(3) . ?
O3 N3 1.242(3) . ?
O8 N6 1.228(3) . ?
N5 C28 1.341(3) . ?
N5 C24 1.341(3) . ?
N1 C7 1.277(3) . ?
N1 C8 1.466(3) . ?
N2 C14 1.344(3) . ?
N2 C10 1.345(3) . ?
N4 C21 1.285(3) . ?
N4 C22 1.474(3) . ?
O4 N3 1.223(3) . ?
C8 C9 1.523(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C1 C2 1.420(3) . ?
C1 C6 1.420(3) . ?
C6 C5 1.403(3) . ?
C6 C7 1.445(3) . ?
C15 C16 1.418(3) . ?
C15 C20 1.419(3) . ?
C16 C17 1.375(3) . ?
C7 H7 0.9500 . ?
C28 C27 1.383(4) . ?
C28 H28 0.9500 . ?
C21 C20 1.446(3) . ?
C21 H21 0.9500 . ?
C2 C3 1.373(3) . ?
C14 C13 1.373(4) . ?
C14 H14 0.9500 . ?
C3 C4 1.397(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(3) . ?
C10 C11 1.386(3) . ?
C10 C9 1.505(3) . ?
C20 C19 1.410(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C5 H5 0.9500 . ?
C18 C19 1.368(3) . ?
C18 C17 1.396(3) . ?
C17 H17 0.9500 . ?
C19 H19 0.9500 . ?
C27 C26 1.383(4) . ?
C27 H27 0.9500 . ?
C22 C23 1.530(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 C25 1.393(4) . ?
C24 C23 1.495(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C13 C12 1.375(4) . ?
C13 H13 0.9500 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9500 . ?
C11 C12 1.382(4) . ?
C11 H11 0.9500 . ?
C26 H26 0.9500 . ?
C12 H12 0.9500 . ?

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
O1 Cu1 N1 91.68(7) . . ?
O1 Cu1 O2 81.33(7) . . ?
N1 Cu1 O2 170.52(7) . . ?
O1 Cu1 N2 172.47(7) . . ?
N1 Cu1 N2 94.96(8) . . ?
O2 Cu1 N2 92.45(7) . . ?
O5 Cu2 N4 93.83(8) . . ?
O5 Cu2 N5 165.79(8) . . ?
N4 Cu2 N5 95.98(8) . . ?
O5 Cu2 O6 84.49(7) . . ?
N4 Cu2 O6 159.61(7) . . ?
N5 Cu2 O6 89.81(7) . . ?
C1 O1 Cu1 128.37(14) . . ?
N3 O2 Cu1 108.62(13) . . ?
N6 O6 Cu2 114.28(14) . . ?
C15 O5 Cu2 128.51(15) . . ?
C28 N5 C24 119.2(2) . . ?
C28 N5 Cu2 117.37(16) . . ?
C24 N5 Cu2 123.22(17) . . ?
C7 N1 C8 116.40(18) . . ?
C7 N1 Cu1 125.84(15) . . ?
C8 N1 Cu1 117.75(14) . . ?
C14 N2 C10 118.0(2) . . ?
C14 N2 Cu1 116.48(16) . . ?
C10 N2 Cu1 125.39(16) . . ?
O8 N6 O7 123.8(2) . . ?
O8 N6 O6 118.4(2) . . ?
O7 N6 O6 117.84(19) . . ?
C21 N4 C22 117.27(19) . . ?
C21 N4 Cu2 124.38(16) . . ?
C22 N4 Cu2 118.31(15) . . ?
O4 N3 O3 123.3(2) . . ?
O4 N3 O2 119.1(2) . . ?
O3 N3 O2 117.56(19) . . ?
N1 C8 C9 110.61(18) . . ?
N1 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
O1 C1 C2 120.91(19) . . ?
O1 C1 C6 124.1(2) . . ?
C2 C1 C6 115.0(2) . . ?
C5 C6 C1 121.6(2) . . ?
C5 C6 C7 116.93(19) . . ?
C1 C6 C7 121.5(2) . . ?
O5 C15 C16 119.9(2) . . ?
O5 C15 C20 124.2(2) . . ?
C16 C15 C20 115.9(2) . . ?
C17 C16 C15 123.4(2) . . ?
C17 C16 Br3 119.01(18) . . ?
C15 C16 Br3 117.58(17) . . ?
N1 C7 C6 127.0(2) . . ?
N1 C7 H7 116.5 . . ?
C6 C7 H7 116.5 . . ?
N5 C28 C27 122.9(2) . . ?
N5 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
N4 C21 C20 126.6(2) . . ?
N4 C21 H21 116.7 . . ?
C20 C21 H21 116.7 . . ?
C3 C2 C1 123.8(2) . . ?
C3 C2 Br1 117.65(17) . . ?
C1 C2 Br1 118.53(17) . . ?
N2 C14 C13 123.5(2) . . ?
N2 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C2 C3 C4 118.6(2) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 Br2 119.84(18) . . ?
C3 C4 Br2 119.24(17) . . ?
N2 C10 C11 121.3(2) . . ?
N2 C10 C9 118.6(2) . . ?
C11 C10 C9 120.1(2) . . ?
C19 C20 C15 120.8(2) . . ?
C19 C20 C21 117.1(2) . . ?
C15 C20 C21 122.1(2) . . ?
C10 C9 C8 112.35(19) . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C19 C18 C17 121.1(2) . . ?
C19 C18 Br4 120.25(18) . . ?
C17 C18 Br4 118.63(18) . . ?
C16 C17 C18 118.6(2) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C28 C27 C26 118.2(2) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
N4 C22 C23 111.88(19) . . ?
N4 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
N4 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N5 C24 C25 121.0(2) . . ?
N5 C24 C23 117.6(2) . . ?
C25 C24 C23 121.4(2) . . ?
C24 C23 C22 113.7(2) . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C14 C13 C12 118.5(3) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C26 C25 C24 119.5(2) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C27 C26 C25 119.2(2) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C13 C12 C11 118.8(2) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?

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
N4 Cu2 O5 C15 -7.4(2) . . . . ?
N5 Cu2 O5 C15 -141.0(3) . . . . ?
O6 Cu2 O5 C15 152.2(2) . . . . ?
Cu2 O6 N6 O8 -152.00(17) . . . . ?
Cu2 O6 N6 O7 30.5(2) . . . . ?
Cu1 O2 N3 O4 -163.00(18) . . . . ?
Cu1 O2 N3 O3 18.1(2) . . . . ?
C7 N1 C8 C9 -126.0(2) . . . . ?
Cu1 N1 C8 C9 54.4(2) . . . . ?
Cu1 O1 C1 C2 166.84(16) . . . . ?
Cu1 O1 C1 C6 -13.4(3) . . . . ?
O1 C1 C6 C5 -177.5(2) . . . . ?
C2 C1 C6 C5 2.2(3) . . . . ?
O1 C1 C6 C7 1.9(3) . . . . ?
C2 C1 C6 C7 -178.4(2) . . . . ?
Cu2 O5 C15 C16 -172.89(16) . . . . ?
Cu2 O5 C15 C20 6.4(3) . . . . ?
O5 C15 C16 C17 179.0(2) . . . . ?
C20 C15 C16 C17 -0.3(3) . . . . ?
O5 C15 C16 Br3 0.1(3) . . . . ?
C20 C15 C16 Br3 -179.29(16) . . . . ?
C8 N1 C7 C6 -178.6(2) . . . . ?
Cu1 N1 C7 C6 1.0(3) . . . . ?
C5 C6 C7 N1 -176.1(2) . . . . ?
C1 C6 C7 N1 4.5(4) . . . . ?
C24 N5 C28 C27 2.7(4) . . . . ?
Cu2 N5 C28 C27 -171.9(2) . . . . ?
C22 N4 C21 C20 178.5(2) . . . . ?
Cu2 N4 C21 C20 -3.8(3) . . . . ?
O1 C1 C2 C3 177.4(2) . . . . ?
C6 C1 C2 C3 -2.3(3) . . . . ?
O1 C1 C2 Br1 -5.6(3) . . . . ?
C6 C1 C2 Br1 174.58(16) . . . . ?
C10 N2 C14 C13 -2.3(4) . . . . ?
Cu1 N2 C14 C13 -177.8(2) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
Br1 C2 C3 C4 -176.00(18) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C2 C3 C4 Br2 178.37(18) . . . . ?
C14 N2 C10 C11 0.9(4) . . . . ?
Cu1 N2 C10 C11 176.0(2) . . . . ?
C14 N2 C10 C9 -176.8(2) . . . . ?
Cu1 N2 C10 C9 -1.7(3) . . . . ?
O5 C15 C20 C19 179.3(2) . . . . ?
C16 C15 C20 C19 -1.4(3) . . . . ?
O5 C15 C20 C21 -1.6(4) . . . . ?
C16 C15 C20 C21 177.7(2) . . . . ?
N4 C21 C20 C19 179.6(2) . . . . ?
N4 C21 C20 C15 0.4(4) . . . . ?
N2 C10 C9 C8 48.2(3) . . . . ?
C11 C10 C9 C8 -129.5(2) . . . . ?
N1 C8 C9 C10 -77.5(2) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
Br2 C4 C5 C6 -178.41(18) . . . . ?
C1 C6 C5 C4 -0.8(4) . . . . ?
C7 C6 C5 C4 179.8(2) . . . . ?
C15 C16 C17 C18 1.9(4) . . . . ?
Br3 C16 C17 C18 -179.16(18) . . . . ?
C19 C18 C17 C16 -1.8(4) . . . . ?
Br4 C18 C17 C16 178.08(18) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
Br4 C18 C19 C20 -179.73(18) . . . . ?
C15 C20 C19 C18 1.5(4) . . . . ?
C21 C20 C19 C18 -177.6(2) . . . . ?
N5 C28 C27 C26 -0.1(4) . . . . ?
C21 N4 C22 C23 140.1(2) . . . . ?
Cu2 N4 C22 C23 -37.7(3) . . . . ?
C28 N5 C24 C25 -2.6(4) . . . . ?
Cu2 N5 C24 C25 171.57(19) . . . . ?
C28 N5 C24 C23 178.8(2) . . . . ?
Cu2 N5 C24 C23 -7.0(3) . . . . ?
N5 C24 C23 C22 -48.5(3) . . . . ?
C25 C24 C23 C22 132.9(3) . . . . ?
N4 C22 C23 C24 73.6(3) . . . . ?
N2 C14 C13 C12 1.6(5) . . . . ?
N5 C24 C25 C26 0.1(4) . . . . ?
C23 C24 C25 C26 178.6(3) . . . . ?
N2 C10 C11 C12 1.0(4) . . . . ?
C9 C10 C11 C12 178.6(3) . . . . ?
C28 C27 C26 C25 -2.5(4) . . . . ?
C24 C25 C26 C27 2.5(4) . . . . ?
C14 C13 C12 C11 0.3(5) . . . . ?
C10 C11 C12 C13 -1.6(5) . . . . ?

_refine_diff_density_max         0.852
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.095





_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_gb5
_database_code_depnum_ccdc_archive 'CCDC 1872092'
loop_
_audit_author_name
_audit_author_address
'Scopelliti Rosario'
;nstitut des Sciences et Ing?nierie Chimiques, ?cole Polytechnique F?d?rale de Lausanne (EPFL)
Switzerland
;
_audit_update_record             
;
2018-10-08 deposited with the CCDC.	2021-02-15 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         'C28 H22 Cl4 Cu2 N6 O8'
_chemical_formula_sum            'C28 H22 Cl4 Cu2 N6 O8'
_chemical_formula_weight         839.39

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'
O O 0.0492 0.0322 '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                   14.1249(3)
_cell_length_b                   10.0756(3)
_cell_length_c                   21.5993(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.8729(18)
_cell_angle_gamma                90
_cell_volume                     3073.59(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    140.00(10)
_cell_measurement_reflns_used    6586
_cell_measurement_theta_min      9.6690
_cell_measurement_theta_max      76.2060

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.134
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 5 -3 0.1245
-8 -2 -4 0.1458
-1 -7 -1 0.1643
3 -6 1 0.1610
7 -4 3 0.1458
9 0 4 0.1142
-6 4 -6 0.1247
0 1 14 0.0461
5 5 4 0.1850
-4 6 -1 0.1520
-6 4 6 0.1157
1 0 -14 0.0807
2 -1 -13 0.1018
-4 -1 -12 0.0888
-2 -3 -12 0.0936
2 -5 -9 0.1268
-8 -2 5 0.1422
0 -6 7 0.1529
-6 3 9 0.1009
-2 0 14 0.0621
1 -2 14 0.0705
-2 0 -14 0.0743
4 4 -9 0.1759
9 0 -4 0.1232
5 0 -12 0.1064
_exptl_absorpt_coefficient_mu    5.453
_shelx_estimated_absorpt_T_min   0.228
_shelx_estimated_absorpt_T_max   0.529
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      140.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2817
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  16.00   1.00    1.00    --  -40.91  38.00 150.00   81
  2  ω    -95.00  -9.00   1.00    1.00    --  -40.91 125.00 120.00   86
  3  ω   -115.00 -16.00   1.00    1.00    --  -40.91 -38.00 -30.00   99
  4  ω     40.00  86.00   1.00    1.00    --   40.91-125.00  30.00   46
  5  ω     38.00 140.00   1.00    4.97    --  111.85 -30.00  30.00  102
  6  ω    143.00 175.00   1.00    4.97    --  111.85  45.00  30.00   32
  7  ω     97.00 175.00   1.00    4.97    --  111.85 125.00 120.00   78
  8  ω     86.00 123.00   1.00    4.97    --  111.85  45.00  30.00   37
  9  ω     49.00  99.00   1.00    4.97    --  111.85 -45.00-120.00   50
 10  ω     51.00 117.00   1.00    4.97    --  111.85-125.00-120.00   66
 11  ω     35.00 108.00   1.00    4.97    --  111.85 -94.00 -90.00   73
 12  ω     49.00 134.00   1.00    4.97    --  111.85 -77.00  60.00   85
 13  ω     86.00 178.00   1.00    4.97    --  111.85  45.00-150.00   92
 14  ω     40.00 119.00   1.00    4.97    --  111.85-125.00  90.00   79
 15  ω     29.00  58.00   1.00    4.97    --  111.85 -94.00-120.00   29
 16  ω     30.00 113.00   1.00    4.97    --  111.85 -15.00-150.00   83
 17  ω   -112.00 -17.00   1.00    1.00    --  -40.91 -57.00-120.00   95
;
_diffrn_reflns_number            8565
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.713
_diffrn_reflns_theta_max         75.978
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             8565
_reflns_number_gt                7799
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP (Bruker AXS, 1999)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_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)+(0.0936P)²+1.5891P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         8565
_refine_ls_number_parameters     463
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1378
_refine_ls_wR_factor_gt          0.1350
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.057
_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
Cu1 Cu 0.38845(4) 0.30993(5) 0.20237(3) 0.03049(16) Uani 1 1 d . . . . .
Cu2 Cu 0.61498(3) 0.18389(4) 0.20804(2) 0.02207(14) Uani 1 1 d . . . . .
Cl1 Cl 0.39583(6) -0.09001(8) 0.32069(4) 0.0317(2) Uani 1 1 d . . . . .
Cl2 Cl 0.39994(11) 0.18840(10) 0.53299(5) 0.0515(3) Uani 1 1 d . . . . .
Cl3 Cl 0.64353(6) 0.58496(8) 0.32050(4) 0.03153(19) Uani 1 1 d . . . . .
Cl4 Cl 0.65992(9) 0.31588(10) 0.53579(5) 0.0441(2) Uani 1 1 d . . . . .
O1 O 0.41201(17) 0.1718(2) 0.26151(12) 0.0247(5) Uani 1 1 d . . . . .
O5 O 0.63551(19) 0.3227(2) 0.26499(13) 0.0293(5) Uani 1 1 d . . . . .
O6 O 0.55458(17) 0.3242(2) 0.15536(12) 0.0255(5) Uani 1 1 d . . . . .
O7 O 0.5756(2) 0.5333(3) 0.13256(15) 0.0404(7) Uani 1 1 d . . . . .
O8 O 0.69631(18) 0.4001(3) 0.13894(14) 0.0359(6) Uani 1 1 d . . . . .
N1 N 0.40565(18) 0.4470(3) 0.26542(13) 0.0209(5) Uani 1 1 d . . . . .
N2 N 0.3594(2) 0.4374(3) 0.13223(14) 0.0271(6) Uani 1 1 d . . . . .
N3 N 0.3233(2) 0.0849(3) 0.14593(14) 0.0264(6) Uani 1 1 d D U . . .
N4 N 0.62966(19) 0.0461(3) 0.27016(14) 0.0240(5) Uani 1 1 d . . . . .
N5 N 0.61821(19) 0.0630(3) 0.13558(14) 0.0232(5) Uani 1 1 d . . . . .
N6 N 0.6105(2) 0.4232(3) 0.14218(14) 0.0265(6) Uani 1 1 d . . . . .
C1 C 0.4075(2) 0.1789(3) 0.32116(16) 0.0216(6) Uani 1 1 d . . . . .
C2 C 0.4034(2) 0.0615(3) 0.35830(17) 0.0256(6) Uani 1 1 d . . . . .
C3 C 0.4020(3) 0.0638(4) 0.42140(18) 0.0296(7) Uani 1 1 d . . . . .
H3 H 0.400192 -0.016848 0.444162 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4031(3) 0.1850(4) 0.45214(18) 0.0326(8) Uani 1 1 d . . . . .
C5 C 0.4054(3) 0.3018(3) 0.41965(17) 0.0270(7) Uani 1 1 d . . . . .
H5 H 0.405902 0.384068 0.441165 0.032 Uiso 1 1 calc R U . . .
C6 C 0.4069(2) 0.3003(3) 0.35519(16) 0.0228(6) Uani 1 1 d . . . . .
C7 C 0.4097(2) 0.4271(3) 0.32398(16) 0.0217(6) Uani 1 1 d . . . . .
H7 H 0.415199 0.503617 0.349513 0.026 Uiso 1 1 calc R U . . .
C8 C 0.4130(2) 0.5858(3) 0.24480(16) 0.0233(6) Uani 1 1 d . . . . .
H8A H 0.472961 0.598197 0.222398 0.028 Uiso 1 1 calc R U . . .
H8B H 0.414142 0.645084 0.281348 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3300(2) 0.6230(3) 0.20256(16) 0.0260(6) Uani 1 1 d . . . . .
H9A H 0.270664 0.589691 0.220708 0.031 Uiso 1 1 calc R U . . .
H9B H 0.325569 0.720934 0.199939 0.031 Uiso 1 1 calc R U . . .
C10 C 0.3399(2) 0.5671(3) 0.13854(17) 0.0241(6) Uani 1 1 d . . . . .
C11 C 0.3314(3) 0.6495(4) 0.0875(2) 0.0384(9) Uani 1 1 d . . . . .
H11 H 0.319198 0.741498 0.092875 0.046 Uiso 1 1 calc R U . . .
C12 C 0.3409(4) 0.5972(5) 0.0285(2) 0.0493(11) Uani 1 1 d . . . . .
H12 H 0.333713 0.652462 -0.006933 0.059 Uiso 1 1 calc R U . . .
C13 C 0.3607(3) 0.4651(4) 0.02187(19) 0.0405(9) Uani 1 1 d . . . . .
H13 H 0.368045 0.426711 -0.017946 0.049 Uiso 1 1 calc R U . . .
C14 C 0.3697(3) 0.3895(4) 0.07480(19) 0.0383(9) Uani 1 1 d . . . . .
H14 H 0.384045 0.297868 0.070340 0.046 Uiso 1 1 calc R U . . .
C15 C 0.6410(2) 0.3163(3) 0.32441(17) 0.0240(6) Uani 1 1 d . . . . .
C16 C 0.6451(2) 0.4348(3) 0.35996(17) 0.0255(6) Uani 1 1 d . . . . .
C17 C 0.6486(3) 0.4354(4) 0.42376(18) 0.0297(7) Uani 1 1 d . . . . .
H17 H 0.648956 0.516923 0.445886 0.036 Uiso 1 1 calc R U . . .
C18 C 0.6515(3) 0.3153(4) 0.45529(18) 0.0317(8) Uani 1 1 d . . . . .
C19 C 0.6493(3) 0.1971(4) 0.42359(18) 0.0296(7) Uani 1 1 d . . . . .
H19 H 0.652023 0.115606 0.445687 0.036 Uiso 1 1 calc R U . . .
C20 C 0.6431(2) 0.1963(3) 0.35857(17) 0.0243(6) Uani 1 1 d . . . . .
C21 C 0.6373(2) 0.0677(3) 0.32862(17) 0.0241(6) Uani 1 1 d . . . . .
H21 H 0.639384 -0.008056 0.354810 0.029 Uiso 1 1 calc R U . . .
C22 C 0.6272(3) -0.0942(4) 0.25028(18) 0.0301(7) Uani 1 1 d . . . . .
H22A H 0.610436 -0.150907 0.285913 0.036 Uiso 1 1 calc R U . . .
H22B H 0.690789 -0.120942 0.236289 0.036 Uiso 1 1 calc R U . . .
C23 C 0.5556(3) -0.1158(4) 0.19800(18) 0.0316(7) Uani 1 1 d . . . . .
H23A H 0.543856 -0.212250 0.193667 0.038 Uiso 1 1 calc R U . . .
H23B H 0.495037 -0.073594 0.209526 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5848(2) -0.0622(4) 0.13666(18) 0.0288(7) Uani 1 1 d . . . . .
C25 C 0.5776(3) -0.1369(4) 0.0830(2) 0.0412(9) Uani 1 1 d . . . . .
H25 H 0.555685 -0.225924 0.084701 0.049 Uiso 1 1 calc R U . . .
C26 C 0.6022(4) -0.0820(5) 0.0271(2) 0.0484(11) Uani 1 1 d . . . . .
H26 H 0.593450 -0.130525 -0.010253 0.058 Uiso 1 1 calc R U . . .
C27 C 0.6400(3) 0.0447(4) 0.0261(2) 0.0415(9) Uani 1 1 d . . . . .
H27 H 0.660596 0.083206 -0.011483 0.050 Uiso 1 1 calc R U . . .
C28 C 0.6470(3) 0.1135(4) 0.08108(17) 0.0307(7) Uani 1 1 d . . . . .
H28 H 0.673188 0.200298 0.080645 0.037 Uiso 1 1 calc R U . . .
O2 O 0.4011(3) 0.1504(9) 0.1426(2) 0.0279(15) Uani 0.73(2) 1 d D U P A 1
O3 O 0.2537(6) 0.1499(9) 0.1684(3) 0.0314(14) Uani 0.73(2) 1 d D U P A 1
O4 O 0.3145(8) -0.0262(6) 0.1266(3) 0.0439(18) Uani 0.73(2) 1 d D U P A 1
O9 O 0.4115(6) 0.085(2) 0.1299(6) 0.025(4) Uani 0.27(2) 1 d D U P A 2
O10 O 0.2835(14) 0.1819(13) 0.1664(6) 0.018(3) Uani 0.27(2) 1 d D U P A 2
O11 O 0.2846(13) -0.0286(14) 0.1423(13) 0.039(4) Uani 0.27(2) 1 d D 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 O1 1.915(2) . ?
Cu1 N1 1.952(3) . ?
Cu1 N2 2.023(3) . ?
Cu1 O2 2.071(9) . ?
Cu1 O10 2.105(19) . ?
Cu2 O5 1.882(3) . ?
Cu2 N4 1.939(3) . ?
Cu2 N5 1.984(3) . ?
Cu2 O6 1.998(2) . ?
Cl1 C2 1.732(4) . ?
Cl2 C4 1.748(4) . ?
Cl3 C16 1.736(4) . ?
Cl4 C18 1.741(4) . ?
O1 C1 1.293(4) . ?
O5 C15 1.286(5) . ?
O6 N6 1.307(4) . ?
O7 N6 1.231(4) . ?
O8 N6 1.237(4) . ?
N1 C7 1.281(5) . ?
N1 C8 1.472(4) . ?
N2 C14 1.341(5) . ?
N2 C10 1.343(4) . ?
N3 O4 1.200(6) . ?
N3 O10 1.215(11) . ?
N3 O11 1.269(13) . ?
N3 O3 1.283(6) . ?
N3 O2 1.285(5) . ?
N3 O9 1.298(9) . ?
N4 C21 1.284(5) . ?
N4 C22 1.478(5) . ?
N5 C24 1.348(5) . ?
N5 C28 1.350(5) . ?
C1 C6 1.427(5) . ?
C1 C2 1.431(5) . ?
C2 C3 1.364(5) . ?
C3 C4 1.390(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(5) . ?
C5 C6 1.393(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.446(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.521(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.502(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.384(5) . ?
C11 C12 1.389(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.368(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.416(5) . ?
C15 C16 1.421(5) . ?
C16 C17 1.378(5) . ?
C17 C18 1.390(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(6) . ?
C19 C20 1.406(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.450(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.520(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.494(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.385(6) . ?
C25 C26 1.377(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?

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
O1 Cu1 N1 91.72(11) . . ?
O1 Cu1 N2 172.77(12) . . ?
N1 Cu1 N2 95.46(12) . . ?
O1 Cu1 O2 80.54(15) . . ?
N1 Cu1 O2 166.61(15) . . ?
N2 Cu1 O2 92.57(16) . . ?
O1 Cu1 O10 85.1(4) . . ?
N1 Cu1 O10 140.4(4) . . ?
N2 Cu1 O10 88.8(4) . . ?
O5 Cu2 N4 93.77(12) . . ?
O5 Cu2 N5 165.11(12) . . ?
N4 Cu2 N5 95.92(12) . . ?
O5 Cu2 O6 84.65(11) . . ?
N4 Cu2 O6 160.16(11) . . ?
N5 Cu2 O6 89.98(11) . . ?
C1 O1 Cu1 127.9(2) . . ?
C15 O5 Cu2 128.4(2) . . ?
N6 O6 Cu2 114.2(2) . . ?
C7 N1 C8 116.4(3) . . ?
C7 N1 Cu1 125.6(2) . . ?
C8 N1 Cu1 118.0(2) . . ?
C14 N2 C10 118.0(3) . . ?
C14 N2 Cu1 116.1(3) . . ?
C10 N2 Cu1 125.5(3) . . ?
O10 N3 O11 123.1(9) . . ?
O4 N3 O3 122.1(5) . . ?
O4 N3 O2 122.9(5) . . ?
O3 N3 O2 114.8(4) . . ?
O10 N3 O9 123.3(9) . . ?
O11 N3 O9 113.4(10) . . ?
C21 N4 C22 116.7(3) . . ?
C21 N4 Cu2 124.5(2) . . ?
C22 N4 Cu2 118.8(2) . . ?
C24 N5 C28 118.5(3) . . ?
C24 N5 Cu2 123.3(2) . . ?
C28 N5 Cu2 117.9(2) . . ?
O7 N6 O8 123.4(3) . . ?
O7 N6 O6 118.8(3) . . ?
O8 N6 O6 117.7(3) . . ?
O1 C1 C6 124.2(3) . . ?
O1 C1 C2 121.0(3) . . ?
C6 C1 C2 114.8(3) . . ?
C3 C2 C1 123.2(3) . . ?
C3 C2 Cl1 118.8(3) . . ?
C1 C2 Cl1 117.9(3) . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 Cl2 119.7(3) . . ?
C3 C4 Cl2 119.6(3) . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 121.6(3) . . ?
C5 C6 C7 117.2(3) . . ?
C1 C6 C7 121.1(3) . . ?
N1 C7 C6 126.7(3) . . ?
N1 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
N1 C8 C9 111.0(3) . . ?
N1 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 112.2(3) . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N2 C10 C11 121.3(3) . . ?
N2 C10 C9 118.7(3) . . ?
C11 C10 C9 120.0(3) . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 119.2(4) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 117.9(4) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
N2 C14 C13 123.9(4) . . ?
N2 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?
O5 C15 C20 124.3(3) . . ?
O5 C15 C16 119.9(3) . . ?
C20 C15 C16 115.8(3) . . ?
C17 C16 C15 123.0(3) . . ?
C17 C16 Cl3 119.2(3) . . ?
C15 C16 Cl3 117.8(3) . . ?
C16 C17 C18 119.1(3) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 Cl4 120.1(3) . . ?
C17 C18 Cl4 119.2(3) . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 121.1(3) . . ?
C19 C20 C21 116.9(3) . . ?
C15 C20 C21 122.0(3) . . ?
N4 C21 C20 126.4(3) . . ?
N4 C21 H21 116.8 . . ?
C20 C21 H21 116.8 . . ?
N4 C22 C23 111.4(3) . . ?
N4 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
N4 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 114.7(3) . . ?
C24 C23 H23A 108.6 . . ?
C22 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
N5 C24 C25 121.0(4) . . ?
N5 C24 C23 117.1(3) . . ?
C25 C24 C23 121.9(3) . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 119.1(4) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C28 C27 C26 118.3(4) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
N5 C28 C27 122.9(4) . . ?
N5 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
N3 O2 Cu1 106.4(5) . . ?
N3 O10 Cu1 107.5(12) . . ?

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
N4 Cu2 O5 C15 -9.4(3) . . . . ?
N5 Cu2 O5 C15 -140.0(4) . . . . ?
O6 Cu2 O5 C15 150.7(3) . . . . ?
Cu2 O6 N6 O7 -151.6(3) . . . . ?
Cu2 O6 N6 O8 29.7(4) . . . . ?
Cu1 O1 C1 C6 -16.6(4) . . . . ?
Cu1 O1 C1 C2 164.0(2) . . . . ?
O1 C1 C2 C3 177.6(3) . . . . ?
C6 C1 C2 C3 -1.9(5) . . . . ?
O1 C1 C2 Cl1 -4.8(4) . . . . ?
C6 C1 C2 Cl1 175.8(2) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
Cl1 C2 C3 C4 -176.7(3) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C2 C3 C4 Cl2 179.3(3) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
Cl2 C4 C5 C6 -179.3(3) . . . . ?
C4 C5 C6 C1 -0.9(5) . . . . ?
C4 C5 C6 C7 -179.7(3) . . . . ?
O1 C1 C6 C5 -177.6(3) . . . . ?
C2 C1 C6 C5 1.8(4) . . . . ?
O1 C1 C6 C7 1.2(5) . . . . ?
C2 C1 C6 C7 -179.4(3) . . . . ?
C8 N1 C7 C6 -178.1(3) . . . . ?
Cu1 N1 C7 C6 3.0(4) . . . . ?
C5 C6 C7 N1 -175.4(3) . . . . ?
C1 C6 C7 N1 5.7(5) . . . . ?
C7 N1 C8 C9 -126.2(3) . . . . ?
Cu1 N1 C8 C9 52.7(3) . . . . ?
N1 C8 C9 C10 -76.2(3) . . . . ?
C14 N2 C10 C11 -0.6(5) . . . . ?
Cu1 N2 C10 C11 172.6(3) . . . . ?
C14 N2 C10 C9 -178.8(3) . . . . ?
Cu1 N2 C10 C9 -5.6(4) . . . . ?
C8 C9 C10 N2 50.3(4) . . . . ?
C8 C9 C10 C11 -128.0(4) . . . . ?
N2 C10 C11 C12 1.6(7) . . . . ?
C9 C10 C11 C12 179.8(4) . . . . ?
C10 C11 C12 C13 -1.5(8) . . . . ?
C11 C12 C13 C14 0.5(8) . . . . ?
C10 N2 C14 C13 -0.6(7) . . . . ?
Cu1 N2 C14 C13 -174.4(4) . . . . ?
C12 C13 C14 N2 0.6(8) . . . . ?
Cu2 O5 C15 C20 7.6(5) . . . . ?
Cu2 O5 C15 C16 -172.1(2) . . . . ?
O5 C15 C16 C17 178.3(3) . . . . ?
C20 C15 C16 C17 -1.5(5) . . . . ?
O5 C15 C16 Cl3 -0.6(4) . . . . ?
C20 C15 C16 Cl3 179.6(2) . . . . ?
C15 C16 C17 C18 2.3(5) . . . . ?
Cl3 C16 C17 C18 -178.9(3) . . . . ?
C16 C17 C18 C19 -1.2(6) . . . . ?
C16 C17 C18 Cl4 177.9(3) . . . . ?
C17 C18 C19 C20 -0.6(6) . . . . ?
Cl4 C18 C19 C20 -179.7(3) . . . . ?
C18 C19 C20 C15 1.4(5) . . . . ?
C18 C19 C20 C21 -177.6(3) . . . . ?
O5 C15 C20 C19 179.9(3) . . . . ?
C16 C15 C20 C19 -0.3(5) . . . . ?
O5 C15 C20 C21 -1.2(5) . . . . ?
C16 C15 C20 C21 178.6(3) . . . . ?
C22 N4 C21 C20 178.7(3) . . . . ?
Cu2 N4 C21 C20 -4.6(4) . . . . ?
C19 C20 C21 N4 178.8(3) . . . . ?
C15 C20 C21 N4 -0.2(5) . . . . ?
C21 N4 C22 C23 139.8(3) . . . . ?
Cu2 N4 C22 C23 -37.1(4) . . . . ?
N4 C22 C23 C24 73.1(4) . . . . ?
C28 N5 C24 C25 -1.6(5) . . . . ?
Cu2 N5 C24 C25 171.7(3) . . . . ?
C28 N5 C24 C23 178.7(3) . . . . ?
Cu2 N5 C24 C23 -7.9(4) . . . . ?
C22 C23 C24 N5 -48.1(4) . . . . ?
C22 C23 C24 C25 132.2(4) . . . . ?
N5 C24 C25 C26 -1.9(7) . . . . ?
C23 C24 C25 C26 177.8(4) . . . . ?
C24 C25 C26 C27 4.3(8) . . . . ?
C25 C26 C27 C28 -3.2(7) . . . . ?
C24 N5 C28 C27 2.8(6) . . . . ?
Cu2 N5 C28 C27 -171.0(3) . . . . ?
C26 C27 C28 N5 -0.3(7) . . . . ?
O4 N3 O2 Cu1 -165.0(5) . . . . ?
O3 N3 O2 Cu1 18.7(5) . . . . ?
O11 N3 O10 Cu1 152.9(16) . . . . ?
O9 N3 O10 Cu1 -22.0(12) . . . . ?

_refine_diff_density_max         0.844
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.092



####################################################################### 
# 
# 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_Cu(BrCl-L1)NO3
_database_code_depnum_ccdc_archive 'CCDC 1872091'
loop_
_audit_author_name
_audit_author_address
'Scopelliti Rosario'
;nstitut des Sciences et Ing?nierie Chimiques, ?cole Polytechnique F?d?rale de Lausanne (EPFL)
Switzerland
;

_audit_update_record             
;
2018-10-08 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H22 Br2 Cl2 Cu2 N6 O8'
_chemical_formula_sum            'C28 H22 Br2 Cl2 Cu2 N6 O8'
_chemical_formula_weight         928.31

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   14.3113(6)
_cell_length_b                   10.1603(12)
_cell_length_c                   21.679(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.547(7)
_cell_angle_gamma                90
_cell_volume                     3151.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    219
_cell_measurement_theta_min      3
_cell_measurement_theta_max      22

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.236
_exptl_absorpt_coefficient_mu    4.117
_shelx_estimated_absorpt_T_min   0.194
_shelx_estimated_absorpt_T_max   0.443
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1068 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 0.6554.
The λ/2 correction factor is 0.0015.
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42539
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.423
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9213
_reflns_number_gt                7852
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 3.10.3 (CCDC, 2018)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_refine_special_details          
;
 Refined as a 2-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)+(0.1003P)²+71.8093P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         9213
_refine_ls_number_parameters     428
_refine_ls_number_restraints     376
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0786
_refine_ls_wR_factor_ref         0.2335
_refine_ls_wR_factor_gt          0.2150
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.014
_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
Br1 Br 0.60444(6) 0.59597(7) 0.67799(4) 0.02043(19) Uani 1 1 d . . . . .
Br2 Br 0.35296(6) -0.09161(8) 0.68225(4) 0.01903(18) Uani 1 1 d . . . . .
Cu1 Cu 0.60624(7) 0.18913(9) 0.79838(4) 0.0146(2) Uani 1 1 d . . . . .
Cu2 Cu 0.38460(7) 0.31599(9) 0.79387(4) 0.01265(19) Uani 1 1 d . . . . .
Cl1 Cl 0.3340(2) 0.1947(3) 0.46474(10) 0.0329(5) Uani 1 1 d . . . . .
Cl2 Cl 0.5929(3) 0.2969(2) 0.46511(10) 0.0409(7) Uani 1 1 d . . . . .
O1 O 0.5864(4) 0.3246(5) 0.7370(2) 0.0160(10) Uani 1 1 d . . . . .
O2 O 0.5995(4) 0.3474(6) 0.8561(3) 0.0201(12) Uani 1 1 d . . . . .
O3 O 0.7442(5) 0.3539(7) 0.8306(3) 0.0267(13) Uani 1 1 d . . . . .
O4 O 0.6818(6) 0.5258(7) 0.8714(4) 0.0368(18) Uani 1 1 d . . . . .
O5 O 0.3622(5) 0.1797(6) 0.7362(3) 0.0200(12) Uani 1 1 d . . . . .
O6 O 0.4445(4) 0.1731(5) 0.8455(3) 0.0144(10) Uani 1 1 d . . . . .
O7 O 0.4238(5) -0.0358(6) 0.8658(3) 0.0276(14) Uani 1 1 d . . . . .
O8 O 0.3048(4) 0.0964(6) 0.8616(3) 0.0227(12) Uani 1 1 d . . . . .
N1 N 0.5941(5) 0.0502(6) 0.7358(3) 0.0140(8) Uani 1 1 d . . . . .
N2 N 0.6373(5) 0.0627(6) 0.8696(3) 0.0140(8) Uani 1 1 d . . . . .
N3 N 0.6773(5) 0.4117(7) 0.8526(3) 0.0158(12) Uani 1 1 d . . . . .
N4 N 0.3712(5) 0.4549(6) 0.7325(3) 0.0141(11) Uani 1 1 d . . . . .
N5 N 0.3843(5) 0.4338(6) 0.8673(3) 0.0149(12) Uani 1 1 d . . . . .
N6 N 0.3885(5) 0.0750(6) 0.8577(3) 0.0155(12) Uani 1 1 d . . . . .
C1 C 0.5901(5) 0.3138(7) 0.6770(3) 0.0113(12) Uani 1 1 d . . . . .
C2 C 0.5934(6) 0.4283(7) 0.6393(4) 0.0152(13) Uani 1 1 d . . . . .
C3 C 0.5929(7) 0.4248(9) 0.5757(4) 0.0235(17) Uani 1 1 d . . . . .
H3 H 0.594056 0.504177 0.552567 0.028 Uiso 1 1 calc R U . . .
C4 C 0.5908(7) 0.3032(9) 0.5457(4) 0.0236(17) Uani 1 1 d . . . . .
C5 C 0.5905(6) 0.1890(8) 0.5796(4) 0.0193(15) Uani 1 1 d . . . . .
H5 H 0.591048 0.106585 0.558961 0.023 Uiso 1 1 calc R U . . .
C6 C 0.5894(6) 0.1924(8) 0.6447(3) 0.0145(13) Uani 1 1 d . . . . .
C7 C 0.5892(5) 0.0681(7) 0.6771(3) 0.0131(12) Uani 1 1 d . . . . .
H7 H 0.585101 -0.008790 0.652226 0.016 Uiso 1 1 calc R U . . .
C8 C 0.5888(5) -0.0860(7) 0.7574(3) 0.0134(12) Uani 1 1 d . . . . .
H8A H 0.587718 -0.146265 0.721500 0.016 Uiso 1 1 calc R U . . .
H8B H 0.530206 -0.098753 0.779860 0.016 Uiso 1 1 calc R U . . .
C9 C 0.6717(6) -0.1191(8) 0.7996(3) 0.0161(14) Uani 1 1 d . . . . .
H9A H 0.677927 -0.215972 0.802432 0.019 Uiso 1 1 calc R U . . .
H9B H 0.729316 -0.084229 0.781377 0.019 Uiso 1 1 calc R U . . .
C10 C 0.6629(6) -0.0639(7) 0.8632(4) 0.0148(13) Uani 1 1 d . . . . .
C11 C 0.6772(9) -0.1443(9) 0.9146(4) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.693443 -0.234223 0.909497 0.038 Uiso 1 1 calc R U . . .
C12 C 0.6677(10) -0.0926(10) 0.9734(5) 0.041(3) Uani 1 1 d . . . . .
H12 H 0.679556 -0.145938 1.008769 0.049 Uiso 1 1 calc R U . . .
C13 C 0.6409(8) 0.0368(9) 0.9801(4) 0.0280(19) Uani 1 1 d . . . . .
H13 H 0.633267 0.074129 1.019809 0.034 Uiso 1 1 calc R U . . .
C14 C 0.6254(7) 0.1106(8) 0.9273(4) 0.0241(17) Uani 1 1 d . . . . .
H14 H 0.605466 0.199287 0.931576 0.029 Uiso 1 1 calc R U . . .
C15 C 0.3557(5) 0.1885(8) 0.6764(3) 0.0138(12) Uani 1 1 d . . . . .
C16 C 0.3509(6) 0.0714(8) 0.6400(4) 0.0156(13) Uani 1 1 d . . . . .
C17 C 0.3457(6) 0.0723(8) 0.5762(4) 0.0185(15) Uani 1 1 d . . . . .
H17 H 0.343647 -0.007861 0.553657 0.022 Uiso 1 1 calc R U . . .
C18 C 0.3435(7) 0.1944(9) 0.5454(4) 0.0230(16) Uani 1 1 d . . . . .
C19 C 0.3478(6) 0.3110(9) 0.5783(4) 0.0218(15) Uani 1 1 d . . . . .
H19 H 0.345935 0.392474 0.556806 0.026 Uiso 1 1 calc R U . . .
C20 C 0.3550(5) 0.3106(8) 0.6429(4) 0.0148(13) Uani 1 1 d . . . . .
C21 C 0.3626(6) 0.4356(8) 0.6735(4) 0.0156(13) Uani 1 1 d . . . . .
H21 H 0.361267 0.511597 0.647993 0.019 Uiso 1 1 calc R U . . .
C22 C 0.3761(6) 0.5928(7) 0.7535(4) 0.0193(15) Uani 1 1 d . . . . .
H22A H 0.313682 0.620508 0.767194 0.023 Uiso 1 1 calc R U . . .
H22B H 0.392988 0.649539 0.718377 0.023 Uiso 1 1 calc R U . . .
C23 C 0.4479(7) 0.6134(8) 0.8068(4) 0.0222(16) Uani 1 1 d . . . . .
H23A H 0.507728 0.571652 0.795734 0.027 Uiso 1 1 calc R U . . .
H23B H 0.459436 0.708832 0.812023 0.027 Uiso 1 1 calc R U . . .
C24 C 0.4169(6) 0.5572(8) 0.8668(4) 0.0177(14) Uani 1 1 d . . . . .
C25 C 0.4245(8) 0.6310(10) 0.9215(4) 0.031(2) Uani 1 1 d . . . . .
H25 H 0.447780 0.718488 0.920536 0.037 Uiso 1 1 calc R U . . .
C26 C 0.3979(9) 0.5760(9) 0.9767(5) 0.033(2) Uani 1 1 d . . . . .
H26 H 0.404618 0.623756 1.014269 0.039 Uiso 1 1 calc R U . . .
C27 C 0.3608(8) 0.4485(9) 0.9761(4) 0.030(2) Uani 1 1 d . . . . .
H27 H 0.339404 0.408899 1.012817 0.036 Uiso 1 1 calc R U . . .
C28 C 0.3562(7) 0.3818(9) 0.9206(4) 0.0225(16) Uani 1 1 d . . . . .
H28 H 0.331957 0.294727 0.920142 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C2 1.903(8) . ?
Br2 C16 1.892(8) . ?
Cu1 O1 1.931(6) . ?
Cu1 N1 1.963(6) . ?
Cu1 O2 2.042(6) . ?
Cu1 N2 2.048(7) . ?
Cu2 O5 1.887(6) . ?
Cu2 N4 1.945(7) . ?
Cu2 N5 1.993(7) . ?
Cu2 O6 2.010(5) . ?
Cl1 C18 1.751(8) . ?
Cl2 C4 1.749(8) . ?
O1 C1 1.307(8) . ?
O2 N3 1.295(9) . ?
O3 N3 1.231(10) . ?
O4 N3 1.230(9) . ?
O5 C15 1.299(9) . ?
O6 N6 1.309(8) . ?
O7 N6 1.245(9) . ?
O8 N6 1.222(9) . ?
N1 C7 1.285(10) . ?
N1 C8 1.464(9) . ?
N2 C10 1.345(10) . ?
N2 C14 1.358(10) . ?
N4 C21 1.297(10) . ?
N4 C22 1.474(10) . ?
N5 C24 1.338(10) . ?
N5 C28 1.342(10) . ?
C1 C6 1.418(10) . ?
C1 C2 1.423(10) . ?
C2 C3 1.380(11) . ?
C3 C4 1.396(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(11) . ?
C5 C6 1.413(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.444(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.516(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.497(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.392(11) . ?
C11 C12 1.389(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(12) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.428(11) . ?
C15 C20 1.438(10) . ?
C16 C17 1.382(11) . ?
C17 C18 1.409(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(13) . ?
C19 C20 1.402(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.435(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.539(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.500(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.404(12) . ?
C25 C26 1.385(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.400(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(12) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?

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
O1 Cu1 N1 91.5(2) . . ?
O1 Cu1 O2 81.5(2) . . ?
N1 Cu1 O2 170.3(3) . . ?
O1 Cu1 N2 172.7(3) . . ?
N1 Cu1 N2 94.8(3) . . ?
O2 Cu1 N2 92.6(3) . . ?
O5 Cu2 N4 93.9(3) . . ?
O5 Cu2 N5 165.1(3) . . ?
N4 Cu2 N5 96.2(3) . . ?
O5 Cu2 O6 84.3(2) . . ?
N4 Cu2 O6 159.6(3) . . ?
N5 Cu2 O6 90.0(3) . . ?
C1 O1 Cu1 128.1(5) . . ?
N3 O2 Cu1 107.8(5) . . ?
C15 O5 Cu2 128.1(5) . . ?
N6 O6 Cu2 114.1(5) . . ?
C7 N1 C8 116.7(6) . . ?
C7 N1 Cu1 125.8(5) . . ?
C8 N1 Cu1 117.5(5) . . ?
C10 N2 C14 118.6(7) . . ?
C10 N2 Cu1 125.3(5) . . ?
C14 N2 Cu1 116.0(5) . . ?
O4 N3 O3 122.9(8) . . ?
O4 N3 O2 119.6(8) . . ?
O3 N3 O2 117.5(7) . . ?
C21 N4 C22 116.8(7) . . ?
C21 N4 Cu2 124.7(5) . . ?
C22 N4 Cu2 118.4(5) . . ?
C24 N5 C28 119.3(7) . . ?
C24 N5 Cu2 123.2(5) . . ?
C28 N5 Cu2 117.3(6) . . ?
O8 N6 O7 123.1(7) . . ?
O8 N6 O6 119.0(7) . . ?
O7 N6 O6 117.9(7) . . ?
O1 C1 C6 124.3(7) . . ?
O1 C1 C2 120.3(6) . . ?
C6 C1 C2 115.3(6) . . ?
C3 C2 C1 123.6(7) . . ?
C3 C2 Br1 117.5(6) . . ?
C1 C2 Br1 118.9(6) . . ?
C2 C3 C4 119.2(8) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.9(7) . . ?
C5 C4 Cl2 120.3(7) . . ?
C3 C4 Cl2 119.8(6) . . ?
C4 C5 C6 121.0(8) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 120.9(7) . . ?
C5 C6 C7 117.6(7) . . ?
C1 C6 C7 121.4(6) . . ?
N1 C7 C6 127.1(7) . . ?
N1 C7 H7 116.4 . . ?
C6 C7 H7 116.4 . . ?
N1 C8 C9 110.9(6) . . ?
N1 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 112.9(6) . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N2 C10 C11 120.9(7) . . ?
N2 C10 C9 118.8(7) . . ?
C11 C10 C9 120.2(7) . . ?
C12 C11 C10 119.8(8) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 119.4(9) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 118.1(8) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
N2 C14 C13 123.2(8) . . ?
N2 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
O5 C15 C16 119.7(7) . . ?
O5 C15 C20 124.2(7) . . ?
C16 C15 C20 116.1(7) . . ?
C17 C16 C15 123.2(7) . . ?
C17 C16 Br2 119.3(6) . . ?
C15 C16 Br2 117.5(6) . . ?
C16 C17 C18 118.6(8) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C19 C18 C17 120.7(7) . . ?
C19 C18 Cl1 120.9(7) . . ?
C17 C18 Cl1 118.4(7) . . ?
C18 C19 C20 120.9(8) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 117.5(7) . . ?
C19 C20 C15 120.4(7) . . ?
C21 C20 C15 122.1(7) . . ?
N4 C21 C20 126.4(7) . . ?
N4 C21 H21 116.8 . . ?
C20 C21 H21 116.8 . . ?
N4 C22 C23 112.7(7) . . ?
N4 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
N4 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C22 113.1(7) . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N5 C24 C25 120.8(8) . . ?
N5 C24 C23 118.4(7) . . ?
C25 C24 C23 120.8(8) . . ?
C26 C25 C24 119.9(9) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 118.5(9) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C28 C27 C26 118.2(9) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
N5 C28 C27 123.2(8) . . ?
N5 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?

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
N4 Cu2 O5 C15 8.8(7) . . . . ?
N5 Cu2 O5 C15 141.4(10) . . . . ?
O6 Cu2 O5 C15 -150.7(7) . . . . ?
Cu1 O2 N3 O4 162.9(6) . . . . ?
Cu1 O2 N3 O3 -17.5(8) . . . . ?
Cu2 O6 N6 O8 -30.0(8) . . . . ?
Cu2 O6 N6 O7 151.1(6) . . . . ?
Cu1 O1 C1 C6 14.7(11) . . . . ?
Cu1 O1 C1 C2 -166.5(6) . . . . ?
O1 C1 C2 C3 -176.8(8) . . . . ?
C6 C1 C2 C3 2.0(12) . . . . ?
O1 C1 C2 Br1 6.0(10) . . . . ?
C6 C1 C2 Br1 -175.2(6) . . . . ?
C1 C2 C3 C4 -1.2(14) . . . . ?
Br1 C2 C3 C4 176.0(7) . . . . ?
C2 C3 C4 C5 -0.9(15) . . . . ?
C2 C3 C4 Cl2 -178.6(7) . . . . ?
C3 C4 C5 C6 2.0(14) . . . . ?
Cl2 C4 C5 C6 179.6(7) . . . . ?
C4 C5 C6 C1 -1.0(13) . . . . ?
C4 C5 C6 C7 -179.9(8) . . . . ?
O1 C1 C6 C5 177.9(8) . . . . ?
C2 C1 C6 C5 -0.9(11) . . . . ?
O1 C1 C6 C7 -3.2(12) . . . . ?
C2 C1 C6 C7 178.0(8) . . . . ?
C8 N1 C7 C6 177.6(7) . . . . ?
Cu1 N1 C7 C6 -1.6(12) . . . . ?
C5 C6 C7 N1 175.4(8) . . . . ?
C1 C6 C7 N1 -3.5(13) . . . . ?
C7 N1 C8 C9 125.9(7) . . . . ?
Cu1 N1 C8 C9 -54.8(7) . . . . ?
N1 C8 C9 C10 77.1(8) . . . . ?
C14 N2 C10 C11 -0.2(13) . . . . ?
Cu1 N2 C10 C11 -176.1(8) . . . . ?
C14 N2 C10 C9 177.1(8) . . . . ?
Cu1 N2 C10 C9 1.1(10) . . . . ?
C8 C9 C10 N2 -47.1(10) . . . . ?
C8 C9 C10 C11 130.2(9) . . . . ?
N2 C10 C11 C12 -1.9(17) . . . . ?
C9 C10 C11 C12 -179.2(11) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C11 C12 C13 C14 -0.7(19) . . . . ?
C10 N2 C14 C13 1.9(14) . . . . ?
Cu1 N2 C14 C13 178.2(8) . . . . ?
C12 C13 C14 N2 -1.5(17) . . . . ?
Cu2 O5 C15 C16 171.6(6) . . . . ?
Cu2 O5 C15 C20 -6.8(12) . . . . ?
O5 C15 C16 C17 -178.7(8) . . . . ?
C20 C15 C16 C17 -0.2(11) . . . . ?
O5 C15 C16 Br2 0.8(10) . . . . ?
C20 C15 C16 Br2 179.3(6) . . . . ?
C15 C16 C17 C18 -1.0(13) . . . . ?
Br2 C16 C17 C18 179.5(7) . . . . ?
C16 C17 C18 C19 0.9(13) . . . . ?
C16 C17 C18 Cl1 -178.5(7) . . . . ?
C17 C18 C19 C20 0.3(14) . . . . ?
Cl1 C18 C19 C20 179.7(7) . . . . ?
C18 C19 C20 C21 177.8(8) . . . . ?
C18 C19 C20 C15 -1.5(13) . . . . ?
O5 C15 C20 C19 179.9(8) . . . . ?
C16 C15 C20 C19 1.4(11) . . . . ?
O5 C15 C20 C21 0.6(12) . . . . ?
C16 C15 C20 C21 -177.8(8) . . . . ?
C22 N4 C21 C20 -178.9(8) . . . . ?
Cu2 N4 C21 C20 4.6(12) . . . . ?
C19 C20 C21 N4 -178.9(8) . . . . ?
C15 C20 C21 N4 0.4(13) . . . . ?
C21 N4 C22 C23 -139.9(7) . . . . ?
Cu2 N4 C22 C23 36.8(9) . . . . ?
N4 C22 C23 C24 -72.3(9) . . . . ?
C28 N5 C24 C25 1.8(13) . . . . ?
Cu2 N5 C24 C25 -173.0(7) . . . . ?
C28 N5 C24 C23 180.0(8) . . . . ?
Cu2 N5 C24 C23 5.2(11) . . . . ?
C22 C23 C24 N5 48.8(11) . . . . ?
C22 C23 C24 C25 -133.0(9) . . . . ?
N5 C24 C25 C26 -0.1(16) . . . . ?
C23 C24 C25 C26 -178.2(10) . . . . ?
C24 C25 C26 C27 -2.2(18) . . . . ?
C25 C26 C27 C28 2.6(17) . . . . ?
C24 N5 C28 C27 -1.3(14) . . . . ?
Cu2 N5 C28 C27 173.8(8) . . . . ?
C26 C27 C28 N5 -0.9(16) . . . . ?

_refine_diff_density_max         3.305
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.220





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