#------------------------------------------------------------------------------
#$Date: 2025-12-07 06:31:47 +0100 (Sun 07 de Dec de 2025) $
#$Revision: 304112 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/96/7719684.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7719684
loop_
_publ_author_name
'Durigon, Daniele C.'
'Ribeiro, Ronny R.'
'Espindola-Moreno, Olivia'
'León, Ignacio E'
'Poneti, Giordano'
'Bortoluzzi, Adailton J.'
'Peralta, Rosely A.'
_publ_section_title
;
 Structural influences on the oxidation and anticancer activities of
 dicopper(II) complexes containing different selenium and sulfur ligands.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17495
_journal_page_last               17506
_journal_paper_doi               10.1039/d5dt01324k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
;
C35 H36 Cu2 N5 O5 S Se, Cl O4, C H3 O, 1.25(H2 O) 
;
_chemical_formula_sum            'C36 H42.5 Cl Cu2 N5 O11.25 S Se'
_chemical_formula_weight         998.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-04-24 deposited with the CCDC.	2025-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                108.0040(10)
_cell_angle_beta                 105.8680(10)
_cell_angle_gamma                99.7990(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5206(7)
_cell_length_b                   13.5021(10)
_cell_length_c                   15.8176(11)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.10
_cell_measurement_theta_min      2.28
_cell_volume                     1974.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43583
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.159
_diffrn_reflns_theta_min         1.444
_exptl_absorpt_coefficient_mu    2.187
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       plate
_exptl_crystal_F_000             1017
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.660
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         15050
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0520P)²+4.1467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1249
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10991
_reflns_number_total             15050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01324k2.cif
_cod_data_source_block           Complex4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7719682--7719686.cif.
;
_cod_original_formula_sum        'C36 H42.50 Cl Cu2 N5 O11.25 S Se'
_cod_database_code               7719684
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.507
_shelx_estimated_absorpt_t_max   0.811
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.46233(3) 0.38779(2) 0.87985(2) 0.01329(6) Uani 1 1 d . . . . .
Cu2 Cu 0.27620(3) 0.32688(3) 0.62669(2) 0.01359(7) Uani 1 1 d . . . . .
O10 O 0.42594(18) 0.31462(15) 0.72199(12) 0.0145(3) Uani 1 1 d . . . . .
S1 S 0.26457(6) 0.49584(5) 0.78457(4) 0.01478(11) Uani 1 1 d . . . . .
O1 O 0.36691(19) 0.49859(15) 0.87408(13) 0.0166(3) Uani 1 1 d . . . . .
O2 O 0.19136(19) 0.37906(15) 0.72369(13) 0.0174(3) Uani 1 1 d . . . . .
O3 O 0.1683(2) 0.55360(19) 0.81103(15) 0.0272(5) Uani 1 1 d . . . . .
O4 O 0.3386(2) 0.54187(18) 0.73330(15) 0.0266(4) Uani 1 1 d . . . . .
N1 N 0.5704(2) 0.28496(17) 0.91035(15) 0.0149(4) Uani 1 1 d . . . . .
C2 C 0.5360(3) 0.1880(2) 0.82049(17) 0.0160(4) Uani 1 1 d . . . . .
H2A H 0.575566 0.131734 0.836132 0.019 Uiso 1 1 calc R U . . .
H2B H 0.434803 0.157278 0.791539 0.019 Uiso 1 1 calc R U . . .
C3 C 0.5272(3) 0.3728(2) 0.58730(19) 0.0182(5) Uani 1 1 d . . . . .
H3A H 0.542670 0.446184 0.633908 0.022 Uiso 1 1 calc R U . . .
H3B H 0.575760 0.380478 0.543167 0.022 Uiso 1 1 calc R U . . .
N2 N 0.3767(2) 0.32469(17) 0.53265(15) 0.0156(4) Uani 1 1 d . . . . .
C11 C 0.5903(3) 0.2168(2) 0.75010(17) 0.0147(4) Uani 1 1 d . . . . .
C12 C 0.5316(2) 0.27997(19) 0.70323(16) 0.0134(4) Uani 1 1 d . . . . .
C13 C 0.5875(3) 0.3056(2) 0.63867(17) 0.0153(4) Uani 1 1 d . . . . .
C14 C 0.6981(3) 0.2696(2) 0.62285(19) 0.0179(5) Uani 1 1 d . . . . .
H14 H 0.733886 0.287495 0.578777 0.021 Uiso 1 1 calc R U . . .
C15 C 0.7586(3) 0.2077(2) 0.66998(18) 0.0174(5) Uani 1 1 d . . . . .
C16 C 0.7012(3) 0.1811(2) 0.73245(18) 0.0167(4) Uani 1 1 d . . . . .
H16 H 0.738535 0.137503 0.763987 0.020 Uiso 1 1 calc R U . . .
C17 C 0.8816(3) 0.1722(2) 0.6554(2) 0.0224(5) Uani 1 1 d . . . . .
H17A H 0.964403 0.233794 0.689941 0.034 Uiso 1 1 d R U . . .
H17B H 0.868416 0.145695 0.587631 0.034 Uiso 1 1 d R U . . .
H17C H 0.892203 0.114029 0.679134 0.034 Uiso 1 1 d R U . . .
C20 C 0.7194(3) 0.3436(2) 0.94997(17) 0.0168(4) Uani 1 1 d . . . . .
H20A H 0.773453 0.291633 0.934569 0.020 Uiso 1 1 calc R U . . .
H20B H 0.749002 0.378346 1.019838 0.020 Uiso 1 1 calc R U . . .
C21 C 0.7457(3) 0.4286(2) 0.90885(17) 0.0161(4) Uani 1 1 d . . . . .
N22 N 0.6432(2) 0.47492(17) 0.88984(15) 0.0150(4) Uani 1 1 d . . . . .
C23 C 0.6596(3) 0.5550(2) 0.85629(19) 0.0186(5) Uani 1 1 d . . . . .
H23 H 0.586967 0.587295 0.842845 0.022 Uiso 1 1 calc R U . . .
C24 C 0.7792(3) 0.5913(2) 0.8409(2) 0.0243(5) Uani 1 1 d . . . . .
H24 H 0.789424 0.648879 0.818591 0.029 Uiso 1 1 calc R U . . .
C25 C 0.8841(3) 0.5421(3) 0.8586(2) 0.0270(6) Uani 1 1 d . . . . .
H25 H 0.966337 0.564542 0.847270 0.032 Uiso 1 1 calc R U . . .
C26 C 0.8670(3) 0.4601(2) 0.8930(2) 0.0221(5) Uani 1 1 d . . . . .
H26 H 0.937664 0.425707 0.905741 0.027 Uiso 1 1 calc R U . . .
C30 C 0.5226(3) 0.2480(2) 0.97843(19) 0.0194(5) Uani 1 1 d . . . . .
H30A H 0.572221 0.301920 1.043733 0.023 Uiso 1 1 calc R U . . .
H30B H 0.542033 0.178092 0.975663 0.023 Uiso 1 1 calc R U . . .
C31 C 0.3706(3) 0.2347(2) 0.95342(18) 0.0190(5) Uani 1 1 d . . . . .
N32 N 0.3207(2) 0.29830(18) 0.90933(16) 0.0179(4) Uani 1 1 d . . . . .
C33 C 0.1869(3) 0.2941(2) 0.8881(2) 0.0232(5) Uani 1 1 d . . . . .
H33 H 0.152306 0.339111 0.857211 0.028 Uiso 1 1 calc R U . . .
C34 C 0.0977(3) 0.2262(3) 0.9098(2) 0.0289(6) Uani 1 1 d . . . . .
H34 H 0.003152 0.224130 0.893408 0.035 Uiso 1 1 calc R U . . .
C35 C 0.1481(4) 0.1614(3) 0.9556(2) 0.0324(7) Uani 1 1 d . . . . .
H35 H 0.088881 0.114685 0.971688 0.039 Uiso 1 1 calc R U . . .
C36 C 0.2860(3) 0.1656(2) 0.9777(2) 0.0270(6) Uani 1 1 d . . . . .
H36 H 0.322651 0.121657 1.009156 0.032 Uiso 1 1 calc R U . . .
C50 C 0.3446(3) 0.2158(2) 0.45621(18) 0.0200(5) Uani 1 1 d . . . . .
H50A H 0.418144 0.217059 0.428357 0.024 Uiso 1 1 calc R U . . .
H50B H 0.257641 0.204805 0.405566 0.024 Uiso 1 1 calc R U . . .
C51 C 0.3303(3) 0.1187(2) 0.4856(2) 0.0209(5) Uani 1 1 d . . . . .
H51A H 0.415632 0.128617 0.537087 0.025 Uiso 1 1 calc R U . . .
H51B H 0.316957 0.052349 0.431017 0.025 Uiso 1 1 calc R U . . .
Se1 Se 0.17283(3) 0.10157(2) 0.52945(2) 0.02041(6) Uani 1 1 d . . . . .
C52 C 0.2305(3) 0.0264(2) 0.61137(19) 0.0198(5) Uani 1 1 d . . . . .
C53 C 0.3287(3) -0.0302(2) 0.6050(2) 0.0274(6) Uani 1 1 d . . . . .
H53 H 0.373467 -0.030514 0.560343 0.033 Uiso 1 1 calc R U . . .
C54 C 0.3606(4) -0.0863(3) 0.6648(3) 0.0361(7) Uani 1 1 d . . . . .
H54 H 0.429237 -0.123464 0.661729 0.043 Uiso 1 1 calc R U . . .
C55 C 0.2941(4) -0.0886(3) 0.7283(3) 0.0397(8) Uani 1 1 d . . . . .
H55 H 0.316153 -0.127676 0.768354 0.048 Uiso 1 1 calc R U . . .
C56 C 0.1949(4) -0.0338(3) 0.7335(3) 0.0359(7) Uani 1 1 d . . . . .
H56 H 0.148072 -0.035979 0.776724 0.043 Uiso 1 1 calc R U . . .
C57 C 0.1638(3) 0.0243(3) 0.6757(2) 0.0275(6) Uani 1 1 d . . . . .
H57 H 0.096783 0.062860 0.680163 0.033 Uiso 1 1 calc R U . . .
C40 C 0.3265(3) 0.3982(2) 0.4862(2) 0.0211(5) Uani 1 1 d . . . . .
H40A H 0.346815 0.384787 0.426806 0.025 Uiso 1 1 calc R U . . .
H40B H 0.374267 0.474678 0.528763 0.025 Uiso 1 1 calc R U . . .
C41 C 0.1741(3) 0.3782(2) 0.46467(19) 0.0191(5) Uani 1 1 d . . . . .
N42 N 0.1303(2) 0.35068(19) 0.52897(15) 0.0176(4) Uani 1 1 d . . . . .
C43 C -0.0032(3) 0.3363(2) 0.5196(2) 0.0241(5) Uani 1 1 d . . . . .
H43 H -0.033614 0.317549 0.565389 0.029 Uiso 1 1 calc R U . . .
C44 C -0.0980(3) 0.3478(3) 0.4454(2) 0.0289(6) Uani 1 1 d . . . . .
H44 H -0.191850 0.337218 0.440199 0.035 Uiso 1 1 calc R U . . .
C45 C -0.0523(3) 0.3752(3) 0.3786(2) 0.0301(6) Uani 1 1 d . . . . .
H45 H -0.115113 0.383179 0.326814 0.036 Uiso 1 1 calc R U . . .
C46 C 0.0847(3) 0.3907(3) 0.3883(2) 0.0276(6) Uani 1 1 d . . . . .
H46 H 0.117465 0.409697 0.343508 0.033 Uiso 1 1 calc R U . . .
Cl1 Cl 0.79740(10) 0.90165(7) 0.80014(6) 0.03711(19) Uani 1 1 d D . . . .
O1P O 0.8731(3) 0.9551(2) 0.89942(17) 0.0477(7) Uani 1 1 d D . . . .
O2P O 0.8160(8) 0.9670(5) 0.7492(5) 0.0621(9) Uani 0.570(5) 1 d D U P A 1
O3P O 0.6558(6) 0.8635(5) 0.7894(4) 0.0621(9) Uani 0.570(5) 1 d D U P A 1
O4P O 0.8448(8) 0.8045(5) 0.7635(5) 0.0621(9) Uani 0.570(5) 1 d D U P A 1
O2P' O 0.8718(9) 0.9603(7) 0.7553(6) 0.0621(9) Uani 0.430(5) 1 d D U P A 2
O3P' O 0.6635(8) 0.9210(6) 0.7771(5) 0.0621(9) Uani 0.430(5) 1 d D U P A 2
O4P' O 0.7846(10) 0.7928(6) 0.7670(6) 0.0621(9) Uani 0.430(5) 1 d D U P A 2
O1W O 0.4669(3) 0.6634(2) 0.6525(2) 0.0458(7) Uani 1 1 d . . . . .
H1WA H 0.426000 0.640170 0.683317 0.052(14) Uiso 1 1 d R . . . .
O2W O 0.495(2) 0.026(2) 0.0524(19) 0.123(9) Uani 0.25 1 d . . P . .
C1S C 0.8494(6) 0.1737(5) 1.0843(4) 0.0641(13) Uani 1 1 d . . . . .
H1S1 H 0.935198 0.227727 1.098626 0.096 Uiso 1 1 calc R U . . .
H1S2 H 0.870417 0.115993 1.106193 0.096 Uiso 1 1 calc R U . . .
H1S3 H 0.792072 0.208417 1.116544 0.096 Uiso 1 1 calc R U . . .
O1S O 0.7782(7) 0.1292(5) 0.9859(4) 0.144(3) Uani 1 1 d . . . . .
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N22 95.85(8) . . y
O1 Cu1 N32 95.00(9) . . y
N22 Cu1 N32 160.98(9) . . y
O1 Cu1 N1 170.13(8) . . y
N22 Cu1 N1 84.03(9) . . y
N32 Cu1 N1 82.61(9) . . y
O1 Cu1 O10 96.54(7) . . y
N22 Cu1 O10 85.16(8) . . y
N32 Cu1 O10 109.04(8) . . y
N1 Cu1 O10 93.29(7) . . y
O10 Cu2 O2 89.50(7) . . y
O10 Cu2 N42 175.49(9) . . y
O2 Cu2 N42 91.31(8) . . y
O10 Cu2 N2 95.70(8) . . y
O2 Cu2 N2 161.48(8) . . y
N42 Cu2 N2 82.18(9) . . y
O10 Cu2 O4 89.21(7) . . y
O2 Cu2 O4 58.81(7) . . y
N42 Cu2 O4 87.43(8) . . y
N2 Cu2 O4 103.39(8) . . y
O10 Cu2 Se1 93.11(6) . . y
O2 Cu2 Se1 111.11(6) . . y
N42 Cu2 Se1 90.73(7) . . y
N2 Cu2 Se1 86.40(6) . . y
O4 Cu2 Se1 169.67(5) . . y
C12 O10 Cu2 122.86(15) . . ?
C12 O10 Cu1 113.25(14) . . ?
Cu2 O10 Cu1 122.85(8) . . y
O3 S1 O4 113.23(14) . . ?
O3 S1 O2 110.56(13) . . ?
O4 S1 O2 108.17(12) . . ?
O3 S1 O1 108.12(11) . . ?
O4 S1 O1 109.28(12) . . ?
O2 S1 O1 107.32(11) . . ?
S1 O1 Cu1 124.30(11) . . ?
S1 O2 Cu2 109.68(10) . . ?
S1 O4 Cu2 80.12(9) . . ?
C30 N1 C20 112.6(2) . . ?
C30 N1 C2 108.5(2) . . ?
C20 N1 C2 111.58(19) . . ?
C30 N1 Cu1 107.13(15) . . ?
C20 N1 Cu1 108.43(15) . . ?
C2 N1 Cu1 108.36(15) . . ?
C11 C2 N1 112.1(2) . . ?
C11 C2 H2A 109.2 . . ?
N1 C2 H2A 109.2 . . ?
C11 C2 H2B 109.2 . . ?
N1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 C13 112.8(2) . . ?
N2 C3 H3A 109.0 . . ?
C13 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C13 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C40 N2 C3 108.6(2) . . ?
C40 N2 C50 107.6(2) . . ?
C3 N2 C50 112.6(2) . . ?
C40 N2 Cu2 104.66(15) . . ?
C3 N2 Cu2 108.37(15) . . ?
C50 N2 Cu2 114.56(16) . . ?
C16 C11 C12 120.3(2) . . ?
C16 C11 C2 119.3(2) . . ?
C12 C11 C2 120.5(2) . . ?
O10 C12 C11 119.4(2) . . ?
O10 C12 C13 122.4(2) . . ?
C11 C12 C13 118.2(2) . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 C3 120.0(2) . . ?
C12 C13 C3 119.6(2) . . ?
C13 C14 C15 122.0(2) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 117.3(2) . . ?
C16 C15 C17 120.8(2) . . ?
C14 C15 C17 121.9(2) . . ?
C15 C16 C11 121.9(2) . . ?
C15 C16 H16 119.0 . . ?
C11 C16 H16 119.0 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.4 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C20 C21 109.8(2) . . ?
N1 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 . . ?
N1 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
N22 C21 C26 121.4(2) . . ?
N22 C21 C20 115.1(2) . . ?
C26 C21 C20 123.5(2) . . ?
C21 N22 C23 119.3(2) . . ?
C21 N22 Cu1 113.41(17) . . ?
C23 N22 Cu1 124.89(18) . . ?
N22 C23 C24 121.9(3) . . ?
N22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C25 118.9(3) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 119.1(3) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C21 119.4(3) . . ?
C25 C26 H26 120.3 . . ?
C21 C26 H26 120.3 . . ?
N1 C30 C31 109.1(2) . . ?
N1 C30 H30A 109.9 . . ?
C31 C30 H30A 109.9 . . ?
N1 C30 H30B 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
N32 C31 C36 121.2(3) . . ?
N32 C31 C30 115.8(2) . . ?
C36 C31 C30 122.9(3) . . ?
C33 N32 C31 119.2(2) . . ?
C33 N32 Cu1 127.37(19) . . ?
C31 N32 Cu1 113.37(18) . . ?
N32 C33 C34 122.1(3) . . ?
N32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C35 C34 C33 119.1(3) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 119.0(3) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C35 C36 C31 119.3(3) . . ?
C35 C36 H36 120.3 . . ?
C31 C36 H36 120.3 . . ?
N2 C50 C51 116.6(2) . . ?
N2 C50 H50A 108.1 . . ?
C51 C50 H50A 108.1 . . ?
N2 C50 H50B 108.1 . . ?
C51 C50 H50B 108.1 . . ?
H50A C50 H50B 107.3 . . ?
C50 C51 Se1 110.63(18) . . ?
C50 C51 H51A 109.5 . . ?
Se1 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
Se1 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C52 Se1 C51 99.91(12) . . ?
C52 Se1 Cu2 111.14(8) . . ?
C51 Se1 Cu2 83.87(8) . . ?
C57 C52 C53 119.7(3) . . ?
C57 C52 Se1 117.1(2) . . ?
C53 C52 Se1 123.1(2) . . ?
C54 C53 C52 119.4(3) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C55 C54 C53 120.8(3) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C55 C56 119.8(3) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C55 C56 C57 120.1(3) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 C52 120.2(3) . . ?
C56 C57 H57 119.9 . . ?
C52 C57 H57 119.9 . . ?
N2 C40 C41 109.5(2) . . ?
N2 C40 H40A 109.8 . . ?
C41 C40 H40A 109.8 . . ?
N2 C40 H40B 109.8 . . ?
C41 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
N42 C41 C46 121.8(3) . . ?
N42 C41 C40 113.8(2) . . ?
C46 C41 C40 124.3(3) . . ?
C43 N42 C41 119.1(2) . . ?
C43 N42 Cu2 126.75(19) . . ?
C41 N42 Cu2 114.06(18) . . ?
N42 C43 C44 122.2(3) . . ?
N42 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
C43 C44 C45 118.4(3) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
C46 C45 C44 119.5(3) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C41 119.0(3) . . ?
C45 C46 H46 120.5 . . ?
C41 C46 H46 120.5 . . ?
O4P' Cl1 O1P 113.3(4) . . ?
O2P Cl1 O1P 112.9(3) . . ?
O2P Cl1 O3P 112.7(4) . . ?
O1P Cl1 O3P 107.2(3) . . ?
O4P' Cl1 O3P' 110.4(5) . . ?
O1P Cl1 O3P' 110.7(3) . . ?
O4P' Cl1 O2P' 113.1(5) . . ?
O1P Cl1 O2P' 104.6(4) . . ?
O3P' Cl1 O2P' 104.4(4) . . ?
O2P Cl1 O4P 108.4(4) . . ?
O1P Cl1 O4P 108.2(3) . . ?
O3P Cl1 O4P 107.2(4) . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
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 Cu2 3.6979(5) . y
Cu1 O1 1.9492(18) . y
Cu1 N22 1.997(2) . y
Cu1 N32 2.003(2) . y
Cu1 N1 2.026(2) . y
Cu1 O10 2.2763(17) . y
Cu2 O10 1.9302(17) . y
Cu2 O2 1.9854(18) . y
Cu2 N42 2.006(2) . y
Cu2 N2 2.043(2) . y
Cu2 O4 2.724(2) . y
Cu2 Se1 2.8053(5) . y
O10 C12 1.347(3) . ?
S1 O3 1.452(2) . ?
S1 O4 1.464(2) . ?
S1 O2 1.500(2) . ?
S1 O1 1.5117(19) . ?
N1 C30 1.484(3) . ?
N1 C20 1.487(3) . ?
N1 C2 1.507(3) . ?
C2 C11 1.502(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.494(3) . ?
C3 C13 1.501(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N2 C40 1.490(3) . ?
N2 C50 1.499(3) . ?
C11 C16 1.400(3) . ?
C11 C12 1.407(3) . ?
C12 C13 1.409(3) . ?
C13 C14 1.389(3) . ?
C14 C15 1.402(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(4) . ?
C15 C17 1.505(4) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 C21 1.506(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N22 1.347(3) . ?
C21 C26 1.389(4) . ?
N22 C23 1.349(3) . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C30 C31 1.503(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N32 1.350(3) . ?
C31 C36 1.392(4) . ?
N32 C33 1.341(4) . ?
C33 C34 1.385(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C50 C51 1.518(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 Se1 1.969(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
Se1 C52 1.916(3) . ?
C52 C57 1.389(4) . ?
C52 C53 1.393(4) . ?
C53 C54 1.390(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.378(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.383(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.388(5) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C40 C41 1.502(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N42 1.348(3) . ?
C41 C46 1.389(4) . ?
N42 C43 1.345(4) . ?
C43 C44 1.386(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.394(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
Cl1 O4P' 1.368(7) . ?
Cl1 O2P 1.391(6) . ?
Cl1 O1P 1.429(3) . ?
Cl1 O3P 1.435(6) . ?
Cl1 O3P' 1.446(7) . ?
Cl1 O2P' 1.478(8) . ?
Cl1 O4P 1.489(6) . ?
O1W H1WA 0.8271 . ?
O2W O2W 1.63(5) 2_655 ?
C1S O1S 1.405(7) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA O4 0.83 1.97 2.763(3) 162 . yes
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
O3 S1 O1 Cu1 151.80(14) . . . . ?
O4 S1 O1 Cu1 -84.54(16) . . . . ?
O2 S1 O1 Cu1 32.52(16) . . . . ?
O3 S1 O2 Cu2 144.18(11) . . . . ?
O4 S1 O2 Cu2 19.67(15) . . . . ?
O1 S1 O2 Cu2 -98.12(11) . . . . ?
O3 S1 O4 Cu2 -136.45(11) . . . . ?
O2 S1 O4 Cu2 -13.56(10) . . . . ?
O1 S1 O4 Cu2 102.97(9) . . . . ?
C30 N1 C2 C11 -175.7(2) . . . . ?
C20 N1 C2 C11 -51.1(3) . . . . ?
Cu1 N1 C2 C11 68.3(2) . . . . ?
C13 C3 N2 C40 178.8(2) . . . . ?
C13 C3 N2 C50 -62.2(3) . . . . ?
C13 C3 N2 Cu2 65.6(2) . . . . ?
N1 C2 C11 C16 108.8(3) . . . . ?
N1 C2 C11 C12 -70.4(3) . . . . ?
Cu2 O10 C12 C11 -144.41(19) . . . . ?
Cu1 O10 C12 C11 47.0(3) . . . . ?
Cu2 O10 C12 C13 36.3(3) . . . . ?
Cu1 O10 C12 C13 -132.3(2) . . . . ?
C16 C11 C12 O10 -179.2(2) . . . . ?
C2 C11 C12 O10 0.0(4) . . . . ?
C16 C11 C12 C13 0.1(4) . . . . ?
C2 C11 C12 C13 179.3(2) . . . . ?
O10 C12 C13 C14 178.9(2) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
O10 C12 C13 C3 -0.8(4) . . . . ?
C11 C12 C13 C3 179.9(2) . . . . ?
N2 C3 C13 C14 124.0(3) . . . . ?
N2 C3 C13 C12 -56.4(3) . . . . ?
C12 C13 C14 C15 -0.3(4) . . . . ?
C3 C13 C14 C15 179.3(2) . . . . ?
C13 C14 C15 C16 1.4(4) . . . . ?
C13 C14 C15 C17 -177.7(3) . . . . ?
C14 C15 C16 C11 -1.8(4) . . . . ?
C17 C15 C16 C11 177.4(2) . . . . ?
C12 C11 C16 C15 1.0(4) . . . . ?
C2 C11 C16 C15 -178.2(2) . . . . ?
C30 N1 C20 C21 -148.3(2) . . . . ?
C2 N1 C20 C21 89.4(2) . . . . ?
Cu1 N1 C20 C21 -29.9(2) . . . . ?
N1 C20 C21 N22 33.2(3) . . . . ?
N1 C20 C21 C26 -148.2(2) . . . . ?
C26 C21 N22 C23 -1.2(4) . . . . ?
C20 C21 N22 C23 177.4(2) . . . . ?
C26 C21 N22 Cu1 162.1(2) . . . . ?
C20 C21 N22 Cu1 -19.3(3) . . . . ?
C21 N22 C23 C24 -0.1(4) . . . . ?
Cu1 N22 C23 C24 -161.4(2) . . . . ?
N22 C23 C24 C25 1.4(4) . . . . ?
C23 C24 C25 C26 -1.4(5) . . . . ?
C24 C25 C26 C21 0.2(5) . . . . ?
N22 C21 C26 C25 1.2(4) . . . . ?
C20 C21 C26 C25 -177.3(3) . . . . ?
C20 N1 C30 C31 155.8(2) . . . . ?
C2 N1 C30 C31 -80.2(2) . . . . ?
Cu1 N1 C30 C31 36.6(2) . . . . ?
N1 C30 C31 N32 -27.8(3) . . . . ?
N1 C30 C31 C36 155.2(3) . . . . ?
C36 C31 N32 C33 -0.4(4) . . . . ?
C30 C31 N32 C33 -177.4(2) . . . . ?
C36 C31 N32 Cu1 -178.8(2) . . . . ?
C30 C31 N32 Cu1 4.2(3) . . . . ?
C31 N32 C33 C34 -0.2(4) . . . . ?
Cu1 N32 C33 C34 178.0(2) . . . . ?
N32 C33 C34 C35 0.7(5) . . . . ?
C33 C34 C35 C36 -0.6(5) . . . . ?
C34 C35 C36 C31 0.0(5) . . . . ?
N32 C31 C36 C35 0.5(4) . . . . ?
C30 C31 C36 C35 177.3(3) . . . . ?
C40 N2 C50 C51 -155.4(2) . . . . ?
C3 N2 C50 C51 85.0(3) . . . . ?
Cu2 N2 C50 C51 -39.5(3) . . . . ?
N2 C50 C51 Se1 63.9(3) . . . . ?
C57 C52 C53 C54 -1.3(5) . . . . ?
Se1 C52 C53 C54 -177.4(3) . . . . ?
C52 C53 C54 C55 1.6(5) . . . . ?
C53 C54 C55 C56 -0.5(6) . . . . ?
C54 C55 C56 C57 -0.8(6) . . . . ?
C55 C56 C57 C52 1.0(5) . . . . ?
C53 C52 C57 C56 0.0(5) . . . . ?
Se1 C52 C57 C56 176.4(3) . . . . ?
C3 N2 C40 C41 -157.6(2) . . . . ?
C50 N2 C40 C41 80.2(3) . . . . ?
Cu2 N2 C40 C41 -42.0(2) . . . . ?
N2 C40 C41 N42 33.6(3) . . . . ?
N2 C40 C41 C46 -149.0(3) . . . . ?
C46 C41 N42 C43 -0.9(4) . . . . ?
C40 C41 N42 C43 176.6(2) . . . . ?
C46 C41 N42 Cu2 175.7(2) . . . . ?
C40 C41 N42 Cu2 -6.9(3) . . . . ?
C41 N42 C43 C44 0.6(4) . . . . ?
Cu2 N42 C43 C44 -175.4(2) . . . . ?
N42 C43 C44 C45 0.0(5) . . . . ?
C43 C44 C45 C46 -0.4(5) . . . . ?
C44 C45 C46 C41 0.2(5) . . . . ?
N42 C41 C46 C45 0.5(5) . . . . ?
C40 C41 C46 C45 -176.8(3) . . . . ?
