# 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_l5_a
_database_code_depnum_ccdc_archive 'CCDC 2213811'
loop_
_audit_author_name
_audit_author_address
'Atash Gurbanov'
;Instituto Superior Tecnico
Portugal
;
_audit_update_record             
;
2022-10-18 deposited with the CCDC.	2023-04-21 downloaded from the CCDC.
;

_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 Cu N2 O2 Se2'
_chemical_formula_sum            'C38 H32 Cu N2 O2 Se2'
_chemical_formula_weight         770.11

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'
O O 0.0106 0.0060 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   30.1433(6)
_cell_length_b                   5.71030(10)
_cell_length_c                   18.3935(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.4560(10)
_cell_angle_gamma                90
_cell_volume                     3165.92(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9606
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      26.28

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_F_000             1548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.027
_shelx_estimated_absorpt_T_min   0.464
_shelx_estimated_absorpt_T_max   0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_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            47076
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.027
_diffrn_reflns_theta_max         26.409
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6487
_reflns_number_gt                5184
_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)+(0.0171P)²+8.8239P] 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         6487
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.75363(2) 0.61517(7) 0.44437(2) 0.02269(10) Uani 1 1 d . . . . .
Se1 Se 0.68249(2) 1.05546(8) 0.21444(2) 0.04637(13) Uani 1 1 d . . . . .
Se2 Se 0.81078(2) 0.83777(7) 0.66634(2) 0.02736(9) Uani 1 1 d . . . . .
O1 O 0.73766(7) 0.3496(4) 0.50013(12) 0.0270(5) Uani 1 1 d . . . . .
O2 O 0.76832(7) 0.8861(4) 0.39001(11) 0.0263(5) Uani 1 1 d . . . . .
N1 N 0.69702(12) 0.5956(7) 0.3903(2) 0.0610(13) Uani 1 1 d . . . . .
N2 N 0.81094(8) 0.6322(5) 0.49772(13) 0.0196(6) Uani 1 1 d . . . . .
C1 C 0.66485(13) 0.4546(8) 0.4049(2) 0.0509(13) Uani 1 1 d . . . . .
H1A H 0.638626 0.473636 0.376565 0.061 Uiso 1 1 calc R U . . .
C2 C 0.66373(10) 0.2751(6) 0.45799(16) 0.0214(7) Uani 1 1 d . . . . .
C3 C 0.62465(10) 0.1272(6) 0.46346(16) 0.0234(7) Uani 1 1 d . . . . .
C4 C 0.58474(11) 0.1671(7) 0.42401(19) 0.0307(8) Uani 1 1 d . . . . .
H4A H 0.582496 0.300552 0.393356 0.037 Uiso 1 1 calc R U . . .
C5 C 0.54937(12) 0.0177(8) 0.4291(2) 0.0384(9) Uani 1 1 d . . . . .
H5A H 0.523114 0.049214 0.401930 0.046 Uiso 1 1 calc R U . . .
C6 C 0.55124(12) -0.1799(8) 0.4735(2) 0.0417(10) Uani 1 1 d . . . . .
H6A H 0.526593 -0.283061 0.476492 0.050 Uiso 1 1 calc R U . . .
C7 C 0.58919(12) -0.2231(8) 0.5128(2) 0.0413(10) Uani 1 1 d . . . . .
H7A H 0.590706 -0.356850 0.543471 0.050 Uiso 1 1 calc R U . . .
C8 C 0.62605(11) -0.0715(7) 0.50843(19) 0.0321(8) Uani 1 1 d . . . . .
C9 C 0.66553(12) -0.1185(8) 0.5499(2) 0.0434(11) Uani 1 1 d . . . . .
H9A H 0.666704 -0.253291 0.580168 0.052 Uiso 1 1 calc R U . . .
C10 C 0.70099(12) 0.0249(7) 0.5469(2) 0.0352(9) Uani 1 1 d . . . . .
H10A H 0.726289 -0.008896 0.576169 0.042 Uiso 1 1 calc R U . . .
C11 C 0.70159(10) 0.2270(6) 0.50055(16) 0.0231(7) Uani 1 1 d . . . . .
C12 C 0.6802(3) 0.914(2) 0.3149(6) 0.026(3) Uani 0.435(17) 1 d . . P A 1
H12A H 0.698023 1.007656 0.349840 0.031 Uiso 0.435(17) 1 calc R U P A 1
H12B H 0.649302 0.904819 0.332333 0.031 Uiso 0.435(17) 1 calc R U P A 1
C13 C 0.6997(3) 0.674(2) 0.3052(6) 0.023(3) Uani 0.435(17) 1 d . . P A 1
H13A H 0.730569 0.679281 0.287242 0.028 Uiso 0.435(17) 1 calc R U P A 1
H13B H 0.681304 0.573788 0.273051 0.028 Uiso 0.435(17) 1 calc R U P A 1
C12' C 0.68079(18) 0.8101(14) 0.3481(4) 0.020(2) Uani 0.565(17) 1 d . . P A 2
H12C H 0.647983 0.818279 0.347301 0.025 Uiso 0.565(17) 1 calc R U P A 2
H12D H 0.692772 0.956447 0.369432 0.025 Uiso 0.565(17) 1 calc R U P A 2
C13' C 0.6991(2) 0.7683(15) 0.2723(5) 0.024(2) Uani 0.565(17) 1 d . . P A 2
H13C H 0.685666 0.626330 0.250332 0.029 Uiso 0.565(17) 1 calc R U P A 2
H13D H 0.731668 0.748483 0.274108 0.029 Uiso 0.565(17) 1 calc R U P A 2
C14 C 0.61973(13) 1.0309(7) 0.19864(18) 0.0342(9) Uani 1 1 d . . . . .
C15 C 0.60032(15) 1.2088(8) 0.1609(3) 0.0625(15) Uani 1 1 d . . . . .
H15A H 0.617751 1.338747 0.146137 0.075 Uiso 1 1 calc R U . . .
C16 C 0.55553(16) 1.2035(10) 0.1437(4) 0.091(2) Uani 1 1 d . . . . .
H16A H 0.542759 1.327693 0.116274 0.110 Uiso 1 1 calc R U . . .
C17 C 0.52980(15) 1.0233(10) 0.1655(3) 0.0611(15) Uani 1 1 d . . . . .
H17A H 0.498918 1.022379 0.154785 0.073 Uiso 1 1 calc R U . . .
C18 C 0.54863(17) 0.8432(12) 0.2031(2) 0.0695(18) Uani 1 1 d . . . . .
H18A H 0.530701 0.716355 0.218819 0.083 Uiso 1 1 calc R U . . .
C19 C 0.59403(17) 0.8428(10) 0.2188(2) 0.0715(18) Uani 1 1 d . . . . .
H19A H 0.607123 0.713366 0.243324 0.086 Uiso 1 1 calc R U . . .
C20 C 0.84234(10) 0.7801(6) 0.48396(16) 0.0211(7) Uani 1 1 d . . . . .
H20A H 0.868940 0.761221 0.511374 0.025 Uiso 1 1 calc R U . . .
C21 C 0.84198(10) 0.9686(6) 0.43261(16) 0.0203(7) Uani 1 1 d . . . . .
C22 C 0.88024(10) 1.1211(6) 0.42686(16) 0.0214(7) Uani 1 1 d . . . . .
C23 C 0.92113(11) 1.0814(7) 0.46385(18) 0.0287(8) Uani 1 1 d . . . . .
H23A H 0.924388 0.945505 0.493214 0.034 Uiso 1 1 calc R U . . .
C24 C 0.95609(11) 1.2347(7) 0.4582(2) 0.0338(9) Uani 1 1 d . . . . .
H24A H 0.982995 1.202991 0.483583 0.041 Uiso 1 1 calc R U . . .
C25 C 0.95259(12) 1.4373(7) 0.4155(2) 0.0340(9) Uani 1 1 d . . . . .
H25A H 0.976727 1.543800 0.412627 0.041 Uiso 1 1 calc R U . . .
C26 C 0.91402(11) 1.4802(7) 0.37792(18) 0.0295(8) Uani 1 1 d . . . . .
H26A H 0.911770 1.615502 0.348082 0.035 Uiso 1 1 calc R U . . .
C27 C 0.87744(10) 1.3253(6) 0.38298(16) 0.0237(7) Uani 1 1 d . . . . .
C28 C 0.83760(11) 1.3715(6) 0.34354(16) 0.0249(7) Uani 1 1 d . . . . .
H28A H 0.835566 1.509040 0.314640 0.030 Uiso 1 1 calc R U . . .
C29 C 0.80233(11) 1.2229(6) 0.34633(16) 0.0251(7) Uani 1 1 d . . . . .
H29A H 0.776495 1.256556 0.318320 0.030 Uiso 1 1 calc R U . . .
C30 C 0.80347(10) 1.0161(6) 0.39087(16) 0.0215(7) Uani 1 1 d . . . . .
C31 C 0.82031(10) 0.4674(6) 0.55736(16) 0.0223(7) Uani 1 1 d . . . . .
H31A H 0.852519 0.468397 0.568318 0.027 Uiso 1 1 calc R U . . .
H31B H 0.812034 0.307128 0.541872 0.027 Uiso 1 1 calc R U . . .
C32 C 0.79492(10) 0.5308(6) 0.62554(17) 0.0248(7) Uani 1 1 d . . . . .
H32A H 0.800484 0.409163 0.662862 0.030 Uiso 1 1 calc R U . . .
H32B H 0.762771 0.529708 0.614085 0.030 Uiso 1 1 calc R U . . .
C33 C 0.87248(10) 0.7780(6) 0.68515(16) 0.0226(7) Uani 1 1 d . . . . .
C34 C 0.88578(11) 0.5812(6) 0.72422(17) 0.0267(7) Uani 1 1 d . . . . .
H34A H 0.864200 0.475242 0.742259 0.032 Uiso 1 1 calc R U . . .
C35 C 0.93042(12) 0.5396(7) 0.7368(2) 0.0338(9) Uani 1 1 d . . . . .
H35A H 0.939466 0.404716 0.763299 0.041 Uiso 1 1 calc R U . . .
C36 C 0.96182(12) 0.6941(8) 0.7110(2) 0.0380(10) Uani 1 1 d . . . . .
H36A H 0.992442 0.664918 0.719571 0.046 Uiso 1 1 calc R U . . .
C37 C 0.94877(13) 0.8916(8) 0.6726(2) 0.0402(10) Uani 1 1 d . . . . .
H37A H 0.970432 0.998158 0.655226 0.048 Uiso 1 1 calc R U . . .
C38 C 0.90412(12) 0.9336(7) 0.65964(18) 0.0318(8) Uani 1 1 d . . . . .
H38A H 0.895178 1.068823 0.633272 0.038 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 1.895(2) . ?
Cu1 O2 1.897(2) . ?
Cu1 N1 1.971(3) . ?
Cu1 N2 1.982(2) . ?
Se1 C14 1.917(4) . ?
Se1 C13' 2.015(10) . ?
Se1 C12 2.017(13) . ?
Se2 C33 1.920(3) . ?
Se2 C32 1.964(4) . ?
O1 C11 1.293(4) . ?
O2 C30 1.294(4) . ?
N1 C1 1.290(5) . ?
N1 C12' 1.528(10) . ?
N1 C13 1.632(13) . ?
N2 C20 1.295(4) . ?
N2 C31 1.471(4) . ?
C1 C2 1.416(5) . ?
C1 H1A 0.9500 . ?
C2 C11 1.406(4) . ?
C2 C3 1.454(4) . ?
C3 C8 1.404(5) . ?
C3 C4 1.418(4) . ?
C4 C5 1.369(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.394(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.371(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.411(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.434(5) . ?
C9 C10 1.348(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.435(5) . ?
C10 H10A 0.9500 . ?
C12 C13 1.503(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C12' C13' 1.523(13) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C13' H13C 0.9900 . ?
C13' H13D 0.9900 . ?
C14 C15 1.360(6) . ?
C14 C19 1.377(6) . ?
C15 C16 1.385(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.352(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.361(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.396(7) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.432(5) . ?
C20 H20A 0.9500 . ?
C21 C30 1.413(4) . ?
C21 C22 1.450(4) . ?
C22 C27 1.420(5) . ?
C22 C23 1.421(4) . ?
C23 C24 1.375(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.402(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.370(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.417(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.423(4) . ?
C28 C29 1.361(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.438(5) . ?
C29 H29A 0.9500 . ?
C31 C32 1.518(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.388(5) . ?
C33 C34 1.391(5) . ?
C34 C35 1.384(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.381(6) . ?
C35 H35A 0.9500 . ?
C36 C37 1.386(6) . ?
C36 H36A 0.9500 . ?
C37 C38 1.386(5) . ?
C37 H37A 0.9500 . ?
C38 H38A 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 O2 178.30(11) . . ?
O1 Cu1 N1 90.28(12) . . ?
O2 Cu1 N1 89.16(12) . . ?
O1 Cu1 N2 89.74(10) . . ?
O2 Cu1 N2 90.85(10) . . ?
N1 Cu1 N2 179.23(17) . . ?
C14 Se1 C13' 105.1(2) . . ?
C14 Se1 C12 94.0(2) . . ?
C33 Se2 C32 98.20(14) . . ?
C11 O1 Cu1 130.8(2) . . ?
C30 O2 Cu1 131.0(2) . . ?
C1 N1 C12' 111.6(4) . . ?
C1 N1 C13 114.5(4) . . ?
C1 N1 Cu1 125.4(3) . . ?
C12' N1 Cu1 118.9(3) . . ?
C13 N1 Cu1 114.8(3) . . ?
C20 N2 C31 115.3(2) . . ?
C20 N2 Cu1 124.8(2) . . ?
C31 N2 Cu1 119.9(2) . . ?
N1 C1 C2 128.1(3) . . ?
N1 C1 H1A 115.9 . . ?
C2 C1 H1A 115.9 . . ?
C11 C2 C1 120.1(3) . . ?
C11 C2 C3 120.2(3) . . ?
C1 C2 C3 119.5(3) . . ?
C8 C3 C4 116.9(3) . . ?
C8 C3 C2 119.3(3) . . ?
C4 C3 C2 123.8(3) . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4A 119.3 . . ?
C3 C4 H4A 119.3 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C7 C6 C5 119.0(4) . . ?
C7 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
C6 C7 C8 120.9(4) . . ?
C6 C7 H7A 119.6 . . ?
C8 C7 H7A 119.6 . . ?
C3 C8 C7 120.6(3) . . ?
C3 C8 C9 119.1(3) . . ?
C7 C8 C9 120.3(4) . . ?
C10 C9 C8 121.3(4) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C9 C10 C11 121.8(3) . . ?
C9 C10 H10A 119.1 . . ?
C11 C10 H10A 119.1 . . ?
O1 C11 C2 124.7(3) . . ?
O1 C11 C10 117.0(3) . . ?
C2 C11 C10 118.3(3) . . ?
C13 C12 Se1 103.9(8) . . ?
C13 C12 H12A 111.0 . . ?
Se1 C12 H12A 111.0 . . ?
C13 C12 H12B 111.0 . . ?
Se1 C12 H12B 111.0 . . ?
H12A C12 H12B 109.0 . . ?
C12 C13 N1 96.6(8) . . ?
C12 C13 H13A 112.4 . . ?
N1 C13 H13A 112.4 . . ?
C12 C13 H13B 112.4 . . ?
N1 C13 H13B 112.4 . . ?
H13A C13 H13B 110.0 . . ?
C13' C12' N1 102.9(6) . . ?
C13' C12' H12C 111.2 . . ?
N1 C12' H12C 111.2 . . ?
C13' C12' H12D 111.2 . . ?
N1 C12' H12D 111.2 . . ?
H12C C12' H12D 109.1 . . ?
C12' C13' Se1 105.4(6) . . ?
C12' C13' H13C 110.7 . . ?
Se1 C13' H13C 110.7 . . ?
C12' C13' H13D 110.7 . . ?
Se1 C13' H13D 110.7 . . ?
H13C C13' H13D 108.8 . . ?
C15 C14 C19 118.6(4) . . ?
C15 C14 Se1 116.3(3) . . ?
C19 C14 Se1 124.9(4) . . ?
C14 C15 C16 121.0(5) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C16 C17 C18 119.2(5) . . ?
C16 C17 H17A 120.4 . . ?
C18 C17 H17A 120.4 . . ?
C17 C18 C19 120.7(5) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C14 C19 C18 119.7(5) . . ?
C14 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
N2 C20 C21 128.1(3) . . ?
N2 C20 H20A 115.9 . . ?
C21 C20 H20A 115.9 . . ?
C30 C21 C20 120.3(3) . . ?
C30 C21 C22 119.7(3) . . ?
C20 C21 C22 119.9(3) . . ?
C27 C22 C23 116.8(3) . . ?
C27 C22 C21 119.4(3) . . ?
C23 C22 C21 123.8(3) . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H23A 119.2 . . ?
C22 C23 H23A 119.2 . . ?
C23 C24 C25 120.9(3) . . ?
C23 C24 H24A 119.5 . . ?
C25 C24 H24A 119.5 . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25A 120.3 . . ?
C24 C25 H25A 120.3 . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H26A 119.6 . . ?
C27 C26 H26A 119.6 . . ?
C26 C27 C22 120.5(3) . . ?
C26 C27 C28 120.3(3) . . ?
C22 C27 C28 119.2(3) . . ?
C29 C28 C27 121.4(3) . . ?
C29 C28 H28A 119.3 . . ?
C27 C28 H28A 119.3 . . ?
C28 C29 C30 121.2(3) . . ?
C28 C29 H29A 119.4 . . ?
C30 C29 H29A 119.4 . . ?
O2 C30 C21 124.5(3) . . ?
O2 C30 C29 116.6(3) . . ?
C21 C30 C29 118.9(3) . . ?
N2 C31 C32 111.6(3) . . ?
N2 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
N2 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 Se2 113.9(2) . . ?
C31 C32 H32A 108.8 . . ?
Se2 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
Se2 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C38 C33 C34 119.7(3) . . ?
C38 C33 Se2 119.5(3) . . ?
C34 C33 Se2 120.8(2) . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C36 C35 C34 120.1(4) . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C37 120.2(3) . . ?
C35 C36 H36A 119.9 . . ?
C37 C36 H36A 119.9 . . ?
C38 C37 C36 120.0(4) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C37 C38 C33 120.0(4) . . ?
C37 C38 H38A 120.0 . . ?
C33 C38 H38A 120.0 . . ?

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 C11 -3.5(3) . . . . ?
N2 Cu1 O1 C11 177.3(3) . . . . ?
N1 Cu1 O2 C30 -178.2(3) . . . . ?
N2 Cu1 O2 C30 1.0(3) . . . . ?
C12' N1 C1 C2 -161.5(5) . . . . ?
C13 N1 C1 C2 147.9(6) . . . . ?
Cu1 N1 C1 C2 -4.9(9) . . . . ?
N1 C1 C2 C11 -2.7(8) . . . . ?
N1 C1 C2 C3 -177.0(5) . . . . ?
C11 C2 C3 C8 -3.7(5) . . . . ?
C1 C2 C3 C8 170.7(4) . . . . ?
C11 C2 C3 C4 178.2(3) . . . . ?
C1 C2 C3 C4 -7.4(5) . . . . ?
C8 C3 C4 C5 -0.5(5) . . . . ?
C2 C3 C4 C5 177.6(3) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C4 C5 C6 C7 0.4(6) . . . . ?
C5 C6 C7 C8 -0.4(6) . . . . ?
C4 C3 C8 C7 0.5(5) . . . . ?
C2 C3 C8 C7 -177.7(3) . . . . ?
C4 C3 C8 C9 -179.5(4) . . . . ?
C2 C3 C8 C9 2.3(5) . . . . ?
C6 C7 C8 C3 -0.1(6) . . . . ?
C6 C7 C8 C9 179.9(4) . . . . ?
C3 C8 C9 C10 0.4(6) . . . . ?
C7 C8 C9 C10 -179.6(4) . . . . ?
C8 C9 C10 C11 -1.9(7) . . . . ?
Cu1 O1 C11 C2 -2.3(5) . . . . ?
Cu1 O1 C11 C10 176.3(2) . . . . ?
C1 C2 C11 O1 6.5(5) . . . . ?
C3 C2 C11 O1 -179.2(3) . . . . ?
C1 C2 C11 C10 -172.0(4) . . . . ?
C3 C2 C11 C10 2.3(5) . . . . ?
C9 C10 C11 O1 -178.2(4) . . . . ?
C9 C10 C11 C2 0.5(6) . . . . ?
Se1 C12 C13 N1 177.7(4) . . . . ?
C1 N1 C13 C12 102.9(6) . . . . ?
Cu1 N1 C13 C12 -101.4(5) . . . . ?
C1 N1 C12' C13' -108.6(6) . . . . ?
Cu1 N1 C12' C13' 93.1(5) . . . . ?
N1 C12' C13' Se1 -176.3(3) . . . . ?
C19 C14 C15 C16 0.8(8) . . . . ?
Se1 C14 C15 C16 177.1(5) . . . . ?
C14 C15 C16 C17 1.5(10) . . . . ?
C15 C16 C17 C18 -1.8(9) . . . . ?
C16 C17 C18 C19 -0.3(9) . . . . ?
C15 C14 C19 C18 -2.8(8) . . . . ?
Se1 C14 C19 C18 -178.8(4) . . . . ?
C17 C18 C19 C14 2.6(8) . . . . ?
C31 N2 C20 C21 -176.0(3) . . . . ?
Cu1 N2 C20 C21 4.5(5) . . . . ?
N2 C20 C21 C30 2.1(5) . . . . ?
N2 C20 C21 C22 177.9(3) . . . . ?
C30 C21 C22 C27 4.2(4) . . . . ?
C20 C21 C22 C27 -171.7(3) . . . . ?
C30 C21 C22 C23 -176.8(3) . . . . ?
C20 C21 C22 C23 7.3(5) . . . . ?
C27 C22 C23 C24 0.8(5) . . . . ?
C21 C22 C23 C24 -178.2(3) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
C23 C24 C25 C26 -1.2(6) . . . . ?
C24 C25 C26 C27 1.4(5) . . . . ?
C25 C26 C27 C22 -0.5(5) . . . . ?
C25 C26 C27 C28 -179.8(3) . . . . ?
C23 C22 C27 C26 -0.6(5) . . . . ?
C21 C22 C27 C26 178.4(3) . . . . ?
C23 C22 C27 C28 178.8(3) . . . . ?
C21 C22 C27 C28 -2.2(4) . . . . ?
C26 C27 C28 C29 178.6(3) . . . . ?
C22 C27 C28 C29 -0.7(5) . . . . ?
C27 C28 C29 C30 1.7(5) . . . . ?
Cu1 O2 C30 C21 4.6(5) . . . . ?
Cu1 O2 C30 C29 -174.9(2) . . . . ?
C20 C21 C30 O2 -6.9(5) . . . . ?
C22 C21 C30 O2 177.3(3) . . . . ?
C20 C21 C30 C29 172.6(3) . . . . ?
C22 C21 C30 C29 -3.3(4) . . . . ?
C28 C29 C30 O2 179.9(3) . . . . ?
C28 C29 C30 C21 0.4(5) . . . . ?
C20 N2 C31 C32 105.4(3) . . . . ?
Cu1 N2 C31 C32 -75.1(3) . . . . ?
N2 C31 C32 Se2 -62.6(3) . . . . ?
C38 C33 C34 C35 -0.7(5) . . . . ?
Se2 C33 C34 C35 179.5(3) . . . . ?
C33 C34 C35 C36 0.4(5) . . . . ?
C34 C35 C36 C37 0.2(6) . . . . ?
C35 C36 C37 C38 -0.5(6) . . . . ?
C36 C37 C38 C33 0.1(6) . . . . ?
C34 C33 C38 C37 0.5(5) . . . . ?
Se2 C33 C38 C37 -179.7(3) . . . . ?

_refine_diff_density_max         1.302
_refine_diff_density_min         -2.021
_refine_diff_density_rms         0.082

