# Electronic Supplementary Material (ESI) for Faraday Discussions.
# 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_a2cu_a
_database_code_depnum_ccdc_archive 'CCDC 2213812'
loop_
_audit_author_name
_audit_author_address
'Atash Gurbanov'
;Instituto Superior Tecnico
Portugal
;
_audit_update_record             
;
2023-01-05 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;

# start Validation Reply Form                                                                                                                 
_vrf_PLAT431_a2cu_a              
;                                                                                                                                             
PROBLEM: Short Inter HL..A Contact Br1 ..Se1     .       3.36 Ang.                                                                            
                                   1-x,1-y,-z = 2_665 Check                                                                                  
RESPONSE: The B Alert draw attention to the possibility of missed hydrogen bonds as indicated by short Donor - Acceptor atom distances.       
In the structures of the present work placing H atoms on the marked atoms is not reasonable at all and the warnings are just                  
indicative of the Non-Covalent Interactions between the involved atoms.                                                                       
;
# end Validation Reply Form                                                                                                                    


_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H32 Br2 Cu2 N2 O4 Se2, 2(C3 H7 N O)'
_chemical_formula_sum            'C44 H46 Br2 Cu2 N4 O6 Se2'
_chemical_formula_weight         1171.67

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'
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'
Se Se -0.0929 2.2259 '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'

_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                   8.2849(5)
_cell_length_b                   11.2981(9)
_cell_length_c                   12.3104(9)
_cell_angle_alpha                83.249(3)
_cell_angle_beta                 81.394(3)
_cell_angle_gamma                81.805(3)
_cell_volume                     1122.23(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8975
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.40

_exptl_crystal_description       plate
_exptl_crystal_colour            grey
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_F_000             582
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    4.401
_shelx_estimated_absorpt_T_min   0.333
_shelx_estimated_absorpt_T_max   0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29688
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.360
_diffrn_reflns_theta_max         26.432
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4608
_reflns_number_gt                3798
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2019/1 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0371P)²+2.1466P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         4608
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.92655(5) 0.47190(4) 0.12168(3) 0.01979(11) Uani 1 1 d . . . . .
Br1 Br 0.69567(4) 0.34284(3) 0.07347(3) 0.02870(10) Uani 1 1 d . . . . .
Se1 Se 0.70412(4) 0.64142(3) -0.04481(3) 0.02015(9) Uani 1 1 d . . . . .
O1 O 1.0292(3) 0.3671(2) 0.22773(19) 0.0252(5) Uani 1 1 d . . . . .
O2 O 0.8977(3) 0.5956(2) -0.00638(18) 0.0206(5) Uani 1 1 d . . . . .
O3 O 0.4732(6) 0.2337(5) 0.5503(4) 0.0988(17) Uani 1 1 d . . . . .
N1 N 0.7856(3) 0.5661(3) 0.2277(2) 0.0209(6) Uani 1 1 d . . . . .
N2 N 0.6715(5) 0.1273(3) 0.4436(3) 0.0461(9) Uani 1 1 d . . . . .
C1 C 0.9879(4) 0.3604(3) 0.3347(3) 0.0232(7) Uani 1 1 d . . . . .
C2 C 0.8608(4) 0.4363(3) 0.3905(3) 0.0200(7) Uani 1 1 d . . . . .
C3 C 0.8276(4) 0.4192(3) 0.5104(3) 0.0231(7) Uani 1 1 d . . . . .
C4 C 0.7025(5) 0.4900(3) 0.5737(3) 0.0282(8) Uani 1 1 d . . . . .
H4A H 0.630734 0.549403 0.537018 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6820(5) 0.4752(4) 0.6873(3) 0.0334(9) Uani 1 1 d . . . . .
H5A H 0.597838 0.525205 0.727638 0.040 Uiso 1 1 calc R U . . .
C6 C 0.7841(5) 0.3871(4) 0.7443(3) 0.0336(9) Uani 1 1 d . . . . .
H6A H 0.770589 0.377846 0.822663 0.040 Uiso 1 1 calc R U . . .
C7 C 0.9017(5) 0.3156(4) 0.6857(3) 0.0301(8) Uani 1 1 d . . . . .
H7A H 0.969102 0.254697 0.724137 0.036 Uiso 1 1 calc R U . . .
C8 C 0.9277(5) 0.3285(3) 0.5688(3) 0.0262(8) Uani 1 1 d . . . . .
C9 C 1.0563(5) 0.2555(4) 0.5091(3) 0.0326(9) Uani 1 1 d . . . . .
H9A H 1.124161 0.195548 0.548261 0.039 Uiso 1 1 calc R U . . .
C10 C 1.0842(5) 0.2695(3) 0.3976(3) 0.0308(8) Uani 1 1 d . . . . .
H10A H 1.169660 0.217924 0.360030 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7724(4) 0.5370(3) 0.3332(3) 0.0227(7) Uani 1 1 d . . . . .
H11A H 0.695546 0.588008 0.377632 0.027 Uiso 1 1 calc R U . . .
C12 C 0.6908(5) 0.6788(3) 0.1876(3) 0.0265(8) Uani 1 1 d . . . . .
H12A H 0.767764 0.736484 0.153769 0.032 Uiso 1 1 calc R U . . .
H12B H 0.620392 0.714355 0.250875 0.032 Uiso 1 1 calc R U . . .
C13 C 0.5837(4) 0.6595(3) 0.1035(3) 0.0243(7) Uani 1 1 d . . . . .
H13A H 0.496051 0.728528 0.098923 0.029 Uiso 1 1 calc R U . . .
H13B H 0.529869 0.586529 0.129400 0.029 Uiso 1 1 calc R U . . .
C14 C 0.7230(4) 0.8108(3) -0.0844(3) 0.0250(7) Uani 1 1 d . . . . .
C15 C 0.5875(5) 0.8840(4) -0.1197(4) 0.0386(10) Uani 1 1 d . . . . .
H15A H 0.488258 0.852047 -0.122139 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6000(6) 1.0045(4) -0.1514(5) 0.0516(13) Uani 1 1 d . . . . .
H16A H 0.508964 1.055917 -0.176386 0.062 Uiso 1 1 calc R U . . .
C17 C 0.7432(6) 1.0495(4) -0.1467(5) 0.0540(13) Uani 1 1 d . . . . .
H17A H 0.750585 1.132454 -0.167630 0.065 Uiso 1 1 calc R U . . .
C18 C 0.8775(6) 0.9758(4) -0.1117(4) 0.0492(12) Uani 1 1 d . . . . .
H18A H 0.976296 1.008194 -0.108871 0.059 Uiso 1 1 calc R U . . .
C19 C 0.8683(5) 0.8536(4) -0.0804(4) 0.0365(9) Uani 1 1 d . . . . .
H19A H 0.960184 0.801791 -0.057115 0.044 Uiso 1 1 calc R U . . .
C20 C 0.5583(8) 0.2158(5) 0.4559(6) 0.0737(18) Uani 1 1 d . . . . .
H20A H 0.536082 0.270219 0.393448 0.088 Uiso 1 1 calc R U . . .
C21 C 0.7149(9) 0.0473(7) 0.5388(5) 0.085(2) Uani 1 1 d . . . . .
H21A H 0.656104 0.079472 0.606363 0.127 Uiso 1 1 calc R U . . .
H21B H 0.833803 0.040821 0.540321 0.127 Uiso 1 1 calc R U . . .
H21C H 0.684204 -0.032341 0.534051 0.127 Uiso 1 1 calc R U . . .
C22 C 0.7688(9) 0.1001(6) 0.3394(5) 0.0746(18) Uani 1 1 d . . . . .
H22A H 0.749962 0.167981 0.283409 0.112 Uiso 1 1 calc R U . . .
H22B H 0.736441 0.028018 0.315813 0.112 Uiso 1 1 calc R U . . .
H22C H 0.885710 0.086011 0.348413 0.112 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
Cu1 O1 1.874(2) . ?
Cu1 N1 1.928(3) . ?
Cu1 O2 1.999(2) . ?
Cu1 O2 2.009(2) 2_765 ?
Cu1 Br1 2.7341(6) . ?
Se1 O2 1.731(2) . ?
Se1 C14 1.941(4) . ?
Se1 C13 1.963(3) . ?
O1 C1 1.306(4) . ?
O3 C20 1.287(8) . ?
N1 C11 1.294(4) . ?
N1 C12 1.471(4) . ?
N2 C20 1.276(7) . ?
N2 C22 1.450(7) . ?
N2 C21 1.451(7) . ?
C1 C2 1.407(5) . ?
C1 C10 1.434(5) . ?
C2 C11 1.435(5) . ?
C2 C3 1.456(4) . ?
C3 C4 1.411(5) . ?
C3 C8 1.420(5) . ?
C4 C5 1.376(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.404(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.350(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.416(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.419(5) . ?
C9 C10 1.352(5) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C13 1.513(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.369(5) . ?
C14 C15 1.389(5) . ?
C15 C16 1.386(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.368(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.383(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.399(6) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 94.82(11) . . ?
O1 Cu1 O2 160.01(10) . . ?
N1 Cu1 O2 94.67(11) . . ?
O1 Cu1 O2 87.96(10) . 2_765 ?
N1 Cu1 O2 167.35(11) . 2_765 ?
O2 Cu1 O2 79.15(10) . 2_765 ?
O1 Cu1 Br1 102.62(8) . . ?
N1 Cu1 Br1 97.73(9) . . ?
O2 Cu1 Br1 93.47(7) . . ?
O2 Cu1 Br1 93.68(7) 2_765 . ?
O2 Se1 C14 98.82(14) . . ?
O2 Se1 C13 97.68(13) . . ?
C14 Se1 C13 96.16(15) . . ?
C1 O1 Cu1 127.0(2) . . ?
Se1 O2 Cu1 120.14(12) . . ?
Se1 O2 Cu1 117.08(12) . 2_765 ?
Cu1 O2 Cu1 100.85(10) . 2_765 ?
C11 N1 C12 117.8(3) . . ?
C11 N1 Cu1 123.4(2) . . ?
C12 N1 Cu1 118.7(2) . . ?
C20 N2 C22 124.9(6) . . ?
C20 N2 C21 120.0(5) . . ?
C22 N2 C21 115.0(5) . . ?
O1 C1 C2 125.0(3) . . ?
O1 C1 C10 115.9(3) . . ?
C2 C1 C10 119.1(3) . . ?
C1 C2 C11 121.6(3) . . ?
C1 C2 C3 119.4(3) . . ?
C11 C2 C3 118.7(3) . . ?
C4 C3 C8 117.2(3) . . ?
C4 C3 C2 123.6(3) . . ?
C8 C3 C2 119.2(3) . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 H6A 120.6 . . ?
C5 C6 H6A 120.6 . . ?
C6 C7 C8 122.1(4) . . ?
C6 C7 H7A 118.9 . . ?
C8 C7 H7A 118.9 . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 C3 119.5(3) . . ?
C9 C8 C3 119.4(3) . . ?
C10 C9 C8 121.3(3) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C9 C10 C1 121.6(4) . . ?
C9 C10 H10A 119.2 . . ?
C1 C10 H10A 119.2 . . ?
N1 C11 C2 127.3(3) . . ?
N1 C11 H11A 116.4 . . ?
C2 C11 H11A 116.4 . . ?
N1 C12 C13 112.1(3) . . ?
N1 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N1 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 Se1 113.9(2) . . ?
C12 C13 H13A 108.8 . . ?
Se1 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
Se1 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C19 C14 C15 122.2(4) . . ?
C19 C14 Se1 119.9(3) . . ?
C15 C14 Se1 117.8(3) . . ?
C16 C15 C14 118.8(4) . . ?
C16 C15 H15A 120.6 . . ?
C14 C15 H15A 120.6 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C14 C19 C18 118.0(4) . . ?
C14 C19 H19A 121.0 . . ?
C18 C19 H19A 121.0 . . ?
N2 C20 O3 122.1(6) . . ?
N2 C20 H20A 118.9 . . ?
O3 C20 H20A 118.9 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu1 O1 C1 8.6(3) . . . . ?
O2 Cu1 O1 C1 126.7(3) . . . . ?
O2 Cu1 O1 C1 176.3(3) 2_765 . . . ?
Br1 Cu1 O1 C1 -90.4(3) . . . . ?
C14 Se1 O2 Cu1 142.16(15) . . . . ?
C13 Se1 O2 Cu1 44.67(17) . . . . ?
C14 Se1 O2 Cu1 -95.06(15) . . . 2_765 ?
C13 Se1 O2 Cu1 167.45(15) . . . 2_765 ?
Cu1 O1 C1 C2 -3.2(5) . . . . ?
Cu1 O1 C1 C10 178.2(3) . . . . ?
O1 C1 C2 C11 -5.5(6) . . . . ?
C10 C1 C2 C11 173.0(3) . . . . ?
O1 C1 C2 C3 -179.9(3) . . . . ?
C10 C1 C2 C3 -1.4(5) . . . . ?
C1 C2 C3 C4 -179.6(3) . . . . ?
C11 C2 C3 C4 5.8(5) . . . . ?
C1 C2 C3 C8 2.0(5) . . . . ?
C11 C2 C3 C8 -172.6(3) . . . . ?
C8 C3 C4 C5 2.4(5) . . . . ?
C2 C3 C4 C5 -176.1(4) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
C4 C5 C6 C7 -0.9(6) . . . . ?
C5 C6 C7 C8 1.4(6) . . . . ?
C6 C7 C8 C9 177.5(4) . . . . ?
C6 C7 C8 C3 0.0(6) . . . . ?
C4 C3 C8 C7 -1.9(5) . . . . ?
C2 C3 C8 C7 176.7(3) . . . . ?
C4 C3 C8 C9 -179.4(3) . . . . ?
C2 C3 C8 C9 -0.9(5) . . . . ?
C7 C8 C9 C10 -178.3(4) . . . . ?
C3 C8 C9 C10 -0.8(6) . . . . ?
C8 C9 C10 C1 1.4(6) . . . . ?
O1 C1 C10 C9 178.3(4) . . . . ?
C2 C1 C10 C9 -0.3(6) . . . . ?
C12 N1 C11 C2 -175.7(3) . . . . ?
Cu1 N1 C11 C2 2.8(5) . . . . ?
C1 C2 C11 N1 5.6(6) . . . . ?
C3 C2 C11 N1 -180.0(3) . . . . ?
C11 N1 C12 C13 -125.6(3) . . . . ?
Cu1 N1 C12 C13 55.9(4) . . . . ?
N1 C12 C13 Se1 -78.2(3) . . . . ?
C19 C14 C15 C16 -0.4(7) . . . . ?
Se1 C14 C15 C16 -178.2(4) . . . . ?
C14 C15 C16 C17 -0.5(8) . . . . ?
C15 C16 C17 C18 0.7(8) . . . . ?
C16 C17 C18 C19 -0.1(8) . . . . ?
C15 C14 C19 C18 1.0(6) . . . . ?
Se1 C14 C19 C18 178.8(3) . . . . ?
C17 C18 C19 C14 -0.8(7) . . . . ?
C22 N2 C20 O3 178.3(6) . . . . ?
C21 N2 C20 O3 -3.9(9) . . . . ?

_refine_diff_density_max         1.471
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.094



