#------------------------------------------------------------------------------
#$Date: 2025-12-07 06:31:47 +0100 (Sun 07 de Dec de 2025) $
#$Revision: 304112 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/96/7719686.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_7719686
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 H35 Br Cu2 N5 O5 S2, Cl O4, C H4 O, H2 O
;
_chemical_formula_sum            'C36 H41 Br Cl Cu2 N5 O11 S2'
_chemical_formula_weight         1026.30
_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                107.871(2)
_cell_angle_beta                 107.7370(10)
_cell_angle_gamma                99.341(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6135(8)
_cell_length_b                   13.3125(10)
_cell_length_c                   15.8655(12)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      2.60
_cell_volume                     1949.5(3)
_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 0.996
_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  0.0306
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50907
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.660
_diffrn_reflns_theta_min         1.456
_exptl_absorpt_coefficient_mu    2.359
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5796
_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    1.748
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.828
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         12029
_refine_ls_number_restraints     201
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0429
_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)+(0.0271P)²+5.2108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9731
_reflns_number_total             12029
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01324k2.cif
_cod_data_source_block           Complex3
_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_database_code               7719686
_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   0.452
_shelx_estimated_absorpt_t_max   0.676
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 0.47344(3) 0.88697(2) 0.88322(2) 0.01132(6) Uani 1 1 d . . . . .
Cu2 Cu 0.27992(3) 0.82585(2) 0.62667(2) 0.01203(6) Uani 1 1 d . . . . .
O10 O 0.43206(17) 0.81209(14) 0.72201(11) 0.0129(3) Uani 1 1 d . . . . .
N1 N 0.5844(2) 0.78345(16) 0.91271(13) 0.0122(4) Uani 1 1 d . . . . .
C2 C 0.5482(2) 0.68597(18) 0.82144(16) 0.0130(4) Uani 1 1 d . . . . .
H2A H 0.588389 0.628719 0.836909 0.016 Uiso 1 1 calc R U . . .
H2B H 0.446708 0.654581 0.791378 0.016 Uiso 1 1 calc R U . . .
C3 C 0.5268(2) 0.8729(2) 0.58743(18) 0.0161(4) Uani 1 1 d . . . . .
H3A H 0.544278 0.947754 0.634171 0.019 Uiso 1 1 calc R U . . .
H3B H 0.572190 0.879709 0.542609 0.019 Uiso 1 1 calc R U . . .
N2 N 0.3749(2) 0.82405(16) 0.53275(14) 0.0134(4) Uani 1 1 d . . . . .
C11 C 0.5994(2) 0.71555(18) 0.75154(16) 0.0126(4) Uani 1 1 d . . . . .
C12 C 0.5372(2) 0.77868(18) 0.70401(16) 0.0120(4) Uani 1 1 d . . . . .
C13 C 0.5895(2) 0.80527(19) 0.63961(16) 0.0139(4) Uani 1 1 d . . . . .
C14 C 0.7007(3) 0.7704(2) 0.62497(17) 0.0159(4) Uani 1 1 d . . . . .
H14 H 0.734465 0.789173 0.581209 0.019 Uiso 1 1 calc R U . . .
C15 C 0.7639(2) 0.70865(19) 0.67266(17) 0.0146(4) Uani 1 1 d . . . . .
C16 C 0.7103(2) 0.68136(19) 0.73477(16) 0.0135(4) Uani 1 1 d . . . . .
H16 H 0.750139 0.637981 0.766982 0.016 Uiso 1 1 calc R U . . .
C17 C 0.8879(3) 0.6752(2) 0.65949(19) 0.0182(5) Uani 1 1 d . . . . .
H17A H 0.969295 0.739403 0.693150 0.027 Uiso 1 1 calc R U . . .
H17B H 0.871678 0.646066 0.591202 0.027 Uiso 1 1 calc R U . . .
H17C H 0.903448 0.618423 0.685560 0.027 Uiso 1 1 calc R U . . .
C20 C 0.5414(3) 0.7445(2) 0.98067(17) 0.0153(4) Uani 1 1 d . . . . .
H20A H 0.593722 0.798606 1.046843 0.018 Uiso 1 1 calc R U . . .
H20B H 0.561472 0.673502 0.976739 0.018 Uiso 1 1 calc R U . . .
C21 C 0.3901(3) 0.73051(19) 0.95629(16) 0.0149(4) Uani 1 1 d . . . . .
N22 N 0.3370(2) 0.79445(17) 0.91247(14) 0.0152(4) Uani 1 1 d . . . . .
C23 C 0.2031(3) 0.7898(2) 0.89148(18) 0.0197(5) Uani 1 1 d . . . . .
H23 H 0.166262 0.835692 0.861068 0.024 Uiso 1 1 calc R U . . .
C24 C 0.1172(3) 0.7200(2) 0.9129(2) 0.0237(5) Uani 1 1 d . . . . .
H24 H 0.022632 0.717594 0.896995 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1712(3) 0.6536(2) 0.9579(2) 0.0258(6) Uani 1 1 d . . . . .
H25 H 0.114208 0.605251 0.973417 0.031 Uiso 1 1 calc R U . . .
C26 C 0.3094(3) 0.6589(2) 0.98005(19) 0.0219(5) Uani 1 1 d . . . . .
H26 H 0.348537 0.614200 1.010991 0.026 Uiso 1 1 calc R U . . .
C30 C 0.7333(2) 0.84465(19) 0.95321(16) 0.0141(4) Uani 1 1 d . . . . .
H30A H 0.788049 0.792770 0.939138 0.017 Uiso 1 1 calc R U . . .
H30B H 0.764855 0.881535 1.023515 0.017 Uiso 1 1 calc R U . . .
C31 C 0.7544(2) 0.92872(19) 0.91018(16) 0.0136(4) Uani 1 1 d . . . . .
N32 N 0.6510(2) 0.97603(16) 0.89183(14) 0.0137(4) Uani 1 1 d . . . . .
C33 C 0.6627(3) 1.0549(2) 0.85605(17) 0.0164(4) Uani 1 1 d . . . . .
H33 H 0.589620 1.087699 0.843074 0.020 Uiso 1 1 calc R U . . .
C34 C 0.7773(3) 1.0898(2) 0.8376(2) 0.0225(5) Uani 1 1 d . . . . .
H34 H 0.783975 1.146999 0.813793 0.027 Uiso 1 1 calc R U . . .
C35 C 0.8829(3) 1.0402(2) 0.8542(2) 0.0222(5) Uani 1 1 d . . . . .
H35 H 0.961826 1.061592 0.840375 0.027 Uiso 1 1 calc R U . . .
C36 C 0.8712(3) 0.9591(2) 0.89116(18) 0.0183(5) Uani 1 1 d . . . . .
H36 H 0.942539 0.924445 0.903473 0.022 Uiso 1 1 calc R U . . .
C40 C 0.3223(3) 0.8987(2) 0.48664(17) 0.0165(5) Uani 1 1 d . . . . .
H40A H 0.340084 0.885701 0.426994 0.020 Uiso 1 1 calc R U . . .
H40B H 0.370627 0.976265 0.530099 0.020 Uiso 1 1 calc R U . . .
C41 C 0.1701(3) 0.8775(2) 0.46431(17) 0.0165(5) Uani 1 1 d . . . . .
N42 N 0.1296(2) 0.84804(17) 0.52769(14) 0.0151(4) Uani 1 1 d . . . . .
C43 C -0.0029(3) 0.8326(2) 0.51752(19) 0.0203(5) Uani 1 1 d . . . . .
H43 H -0.031006 0.813163 0.563190 0.024 Uiso 1 1 calc R U . . .
C44 C -0.1003(3) 0.8440(2) 0.4424(2) 0.0237(5) Uani 1 1 d . . . . .
H44 H -0.193913 0.832031 0.436400 0.028 Uiso 1 1 calc R U . . .
C45 C -0.0587(3) 0.8732(2) 0.3763(2) 0.0255(6) Uani 1 1 d . . . . .
H45 H -0.123463 0.881565 0.324244 0.031 Uiso 1 1 calc R U . . .
C46 C 0.0784(3) 0.8900(2) 0.38711(19) 0.0230(5) Uani 1 1 d . . . . .
H46 H 0.109203 0.909733 0.342535 0.028 Uiso 1 1 calc R U . . .
C50 C 0.3393(3) 0.7137(2) 0.45521(17) 0.0176(5) Uani 1 1 d . . . . .
H50A H 0.409941 0.714907 0.426442 0.021 Uiso 1 1 calc R U . . .
H50B H 0.250023 0.702541 0.404715 0.021 Uiso 1 1 calc R U . . .
C51 C 0.3285(3) 0.6153(2) 0.48479(18) 0.0181(5) Uani 1 1 d . . . . .
H51A H 0.416125 0.625381 0.536324 0.022 Uiso 1 1 calc R U . . .
H51B H 0.312181 0.547673 0.429589 0.022 Uiso 1 1 calc R U . . .
C52 C 0.2366(2) 0.52926(19) 0.60348(17) 0.0157(4) Uani 1 1 d . . . . .
S1 S 0.18748(6) 0.60062(5) 0.52681(4) 0.01709(12) Uani 1 1 d . . . . .
C53 C 0.1700(3) 0.5305(2) 0.66710(19) 0.0216(5) Uani 1 1 d . . . . .
H53 H 0.101931 0.568750 0.667830 0.026 Uiso 1 1 calc R U . . .
C54 C 0.2025(3) 0.4764(2) 0.7292(2) 0.0246(5) Uani 1 1 d . . . . .
H54 H 0.155662 0.475623 0.771472 0.030 Uiso 1 1 calc R U . . .
C55 C 0.3045(3) 0.4233(2) 0.72876(19) 0.0222(5) Uani 1 1 d . . . . .
Br1 Br 0.35939(4) 0.35798(3) 0.81951(3) 0.04197(9) Uani 1 1 d . . . . .
C56 C 0.3690(3) 0.4188(2) 0.6647(2) 0.0226(5) Uani 1 1 d . . . . .
H56 H 0.437024 0.380398 0.664288 0.027 Uiso 1 1 calc R U . . .
C57 C 0.3338(3) 0.4707(2) 0.60102(18) 0.0193(5) Uani 1 1 d . . . . .
H57 H 0.376057 0.466369 0.555629 0.023 Uiso 1 1 calc R U . . .
S2 S 0.26842(6) 0.99227(5) 0.78539(4) 0.01273(11) Uani 1 1 d . . . . .
O1 O 0.37410(17) 0.99708(14) 0.87623(12) 0.0152(3) Uani 1 1 d . . . . .
O2 O 0.19786(17) 0.87298(14) 0.72324(12) 0.0150(3) Uani 1 1 d . . . . .
O4 O 0.3379(2) 1.04124(16) 0.73465(14) 0.0222(4) Uani 1 1 d . . . . .
O3 O 0.1703(2) 1.04695(17) 0.81042(13) 0.0231(4) Uani 1 1 d . . . . .
Cl1 Cl 0.81419(7) 0.40745(6) 0.79567(5) 0.02585(14) Uani 1 1 d D . . . .
O10P O 0.8817(3) 0.4595(2) 0.89792(15) 0.0394(6) Uani 1 1 d D . . . .
O20P O 0.8937(6) 0.4602(5) 0.7542(4) 0.0352(5) Uani 0.5 1 d D U P A 1
O30P O 0.7718(5) 0.2924(4) 0.7665(4) 0.0352(5) Uani 0.5 1 d D U P A 1
O40P O 0.6784(5) 0.4285(4) 0.7642(4) 0.0352(5) Uani 0.5 1 d D U P A 1
O21P O 0.8617(9) 0.4710(8) 0.7493(7) 0.0352(5) Uani 0.3 1 d D U P A 2
O31P O 0.8519(9) 0.3021(6) 0.7641(7) 0.0352(5) Uani 0.3 1 d D U P A 2
O41P O 0.6707(7) 0.3815(7) 0.7715(6) 0.0352(5) Uani 0.3 1 d D U P A 2
O22P O 0.9132(11) 0.4272(10) 0.7553(8) 0.0352(5) Uani 0.2 1 d D U P A 3
O32P O 0.8188(13) 0.2942(8) 0.7607(11) 0.0352(5) Uani 0.2 1 d D U P A 3
O42P O 0.7043(11) 0.4568(10) 0.7602(9) 0.0352(5) Uani 0.2 1 d D U P A 3
O1S O 0.2222(4) 0.3735(3) 1.0129(2) 0.0636(9) Uani 1 1 d . . . . .
H1S H 0.199940 0.430485 1.049715 0.076 Uiso 1 1 d R U . . .
C2S C 0.1136(4) 0.3186(3) 0.9256(3) 0.0457(9) Uani 1 1 d . . . . .
H3W1 H 0.029483 0.292013 0.935338 0.069 Uiso 1 1 d R U . . .
H3W2 H 0.135043 0.256103 0.886448 0.069 Uiso 1 1 d R U . . .
H3W3 H 0.099499 0.369899 0.892966 0.069 Uiso 1 1 d R U . . .
O1W O 0.4781(3) 0.1600(2) 0.65539(17) 0.0385(6) Uani 1 1 d . . . . .
H1WB H 0.439418 0.140157 0.683583 0.049(13) Uiso 1 1 d R . . . .
H1WA H 0.532034 0.207239 0.690758 0.050(14) Uiso 1 1 d R . . . .
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'
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 N32 96.23(8) . . y
O1 Cu1 N22 95.09(8) . . y
N32 Cu1 N22 161.43(8) . . y
O1 Cu1 N1 171.08(7) . . y
N32 Cu1 N1 84.12(8) . . y
N22 Cu1 N1 82.44(8) . . y
O1 Cu1 O10 96.38(6) . . y
N32 Cu1 O10 83.92(7) . . y
N22 Cu1 O10 109.39(7) . . y
N1 Cu1 O10 92.52(7) . . y
O10 Cu2 O2 89.27(7) . . y
O10 Cu2 N42 176.51(8) . . y
O2 Cu2 N42 91.96(8) . . y
O10 Cu2 N2 95.70(8) . . y
O2 Cu2 N2 163.39(8) . . y
N42 Cu2 N2 82.23(8) . . y
O10 Cu2 O4 90.38(7) . . y
O2 Cu2 O4 59.36(6) . . y
N42 Cu2 O4 87.44(7) . . y
N2 Cu2 O4 104.66(7) . . y
O10 Cu2 S1 91.51(5) . . y
O2 Cu2 S1 111.78(5) . . y
N42 Cu2 S1 91.06(6) . . y
N2 Cu2 S1 83.99(6) . . y
O4 Cu2 S1 170.92(5) . . y
C12 O10 Cu2 123.27(14) . . ?
C12 O10 Cu1 113.32(13) . . ?
Cu2 O10 Cu1 122.16(8) . . y
C20 N1 C30 112.73(18) . . ?
C20 N1 C2 108.68(18) . . ?
C30 N1 C2 111.49(18) . . ?
C20 N1 Cu1 107.17(14) . . ?
C30 N1 Cu1 108.09(14) . . ?
C2 N1 Cu1 108.50(14) . . ?
C11 C2 N1 112.58(19) . . ?
C11 C2 H2A 109.1 . . ?
N1 C2 H2A 109.1 . . ?
C11 C2 H2B 109.1 . . ?
N1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N2 C3 C13 112.6(2) . . ?
N2 C3 H3A 109.1 . . ?
C13 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C13 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C40 N2 C3 108.40(19) . . ?
C40 N2 C50 107.48(18) . . ?
C3 N2 C50 112.80(19) . . ?
C40 N2 Cu2 104.51(15) . . ?
C3 N2 Cu2 108.91(14) . . ?
C50 N2 Cu2 114.25(15) . . ?
C16 C11 C12 120.2(2) . . ?
C16 C11 C2 119.8(2) . . ?
C12 C11 C2 120.0(2) . . ?
O10 C12 C11 119.4(2) . . ?
O10 C12 C13 122.6(2) . . ?
C11 C12 C13 118.0(2) . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 C3 119.7(2) . . ?
C12 C13 C3 120.0(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 121.0(2) . . ?
C14 C15 C17 121.7(2) . . ?
C15 C16 C11 122.2(2) . . ?
C15 C16 H16 118.9 . . ?
C11 C16 H16 118.9 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C20 C21 109.36(19) . . ?
N1 C20 H20A 109.8 . . ?
C21 C20 H20A 109.8 . . ?
N1 C20 H20B 109.8 . . ?
C21 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
N22 C21 C26 121.5(2) . . ?
N22 C21 C20 115.8(2) . . ?
C26 C21 C20 122.7(2) . . ?
C23 N22 C21 119.4(2) . . ?
C23 N22 Cu1 126.97(18) . . ?
C21 N22 Cu1 113.61(17) . . ?
N22 C23 C24 121.9(2) . . ?
N22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C25 119.0(3) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 119.1(3) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C21 119.0(3) . . ?
C25 C26 H26 120.5 . . ?
C21 C26 H26 120.5 . . ?
N1 C30 C31 109.52(18) . . ?
N1 C30 H30A 109.8 . . ?
C31 C30 H30A 109.8 . . ?
N1 C30 H30B 109.8 . . ?
C31 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
N32 C31 C36 121.1(2) . . ?
N32 C31 C30 115.0(2) . . ?
C36 C31 C30 123.9(2) . . ?
C33 N32 C31 119.3(2) . . ?
C33 N32 Cu1 125.00(16) . . ?
C31 N32 Cu1 112.88(16) . . ?
N32 C33 C34 122.2(2) . . ?
N32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C35 119.1(2) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 118.8(2) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C35 C36 C31 119.5(2) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
N2 C40 C41 109.4(2) . . ?
N2 C40 H40A 109.8 . . ?
C41 C40 H40A 109.8 . . ?
N2 C40 H40B 109.8 . . ?
C41 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
N42 C41 C46 122.1(2) . . ?
N42 C41 C40 114.0(2) . . ?
C46 C41 C40 123.9(2) . . ?
C43 N42 C41 119.1(2) . . ?
C43 N42 Cu2 127.02(18) . . ?
C41 N42 Cu2 113.84(16) . . ?
N42 C43 C44 122.1(3) . . ?
N42 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
C43 C44 C45 118.8(3) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C46 C45 C44 119.2(2) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C45 C46 C41 118.7(3) . . ?
C45 C46 H46 120.6 . . ?
C41 C46 H46 120.6 . . ?
N2 C50 C51 116.4(2) . . ?
N2 C50 H50A 108.2 . . ?
C51 C50 H50A 108.2 . . ?
N2 C50 H50B 108.2 . . ?
C51 C50 H50B 108.2 . . ?
H50A C50 H50B 107.3 . . ?
C50 C51 S1 110.09(18) . . ?
C50 C51 H51A 109.6 . . ?
S1 C51 H51A 109.6 . . ?
C50 C51 H51B 109.6 . . ?
S1 C51 H51B 109.6 . . ?
H51A C51 H51B 108.2 . . ?
C57 C52 C53 119.5(2) . . ?
C57 C52 S1 123.4(2) . . ?
C53 C52 S1 117.00(19) . . ?
C52 S1 C51 102.84(12) . . ?
C52 S1 Cu2 111.37(8) . . ?
C51 S1 Cu2 87.35(8) . . ?
C54 C53 C52 120.4(2) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 119.0(3) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 H54 120.5 . . ?
C56 C55 C54 121.4(2) . . ?
C56 C55 Br1 119.2(2) . . ?
C54 C55 Br1 119.4(2) . . ?
C55 C56 C57 119.5(3) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C56 C57 C52 120.1(2) . . ?
C56 C57 H57 120.0 . . ?
C52 C57 H57 120.0 . . ?
O3 S2 O4 113.19(12) . . ?
O3 S2 O2 110.35(11) . . ?
O4 S2 O2 108.04(11) . . ?
O3 S2 O1 108.14(10) . . ?
O4 S2 O1 109.55(11) . . ?
O2 S2 O1 107.42(10) . . ?
S2 O1 Cu1 124.12(10) . . ?
S2 O2 Cu2 109.26(10) . . ?
S2 O4 Cu2 80.30(8) . . ?
O41P Cl1 O21P 113.9(5) . . ?
O41P Cl1 O10P 108.8(3) . . ?
O30P Cl1 O10P 110.9(2) . . ?
O21P Cl1 O10P 111.9(4) . . ?
O22P Cl1 O10P 107.9(5) . . ?
O30P Cl1 O20P 122.0(3) . . ?
O10P Cl1 O20P 107.9(3) . . ?
O22P Cl1 O32P 84.4(8) . . ?
O10P Cl1 O32P 111.8(7) . . ?
O22P Cl1 O42P 107.4(6) . . ?
O10P Cl1 O42P 110.6(5) . . ?
O32P Cl1 O42P 129.4(8) . . ?
O30P Cl1 O40P 99.8(3) . . ?
O10P Cl1 O40P 110.1(2) . . ?
O20P Cl1 O40P 105.3(3) . . ?
O41P Cl1 O31P 108.2(5) . . ?
O21P Cl1 O31P 105.8(6) . . ?
O10P Cl1 O31P 107.9(4) . . ?
C2S O1S H1S 109.2 . . ?
O1S C2S H3W1 110.0 . . ?
O1S C2S H3W2 109.9 . . ?
H3W1 C2S H3W2 109.5 . . ?
O1S C2S H3W3 108.5 . . ?
H3W1 C2S H3W3 109.5 . . ?
H3W2 C2S H3W3 109.5 . . ?
H1WB O1W H1WA 104.0 . . ?
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 3.7120(5) . y
Cu1 O1 1.9500(17) . y
Cu1 N32 1.998(2) . y
Cu1 N22 2.003(2) . y
Cu1 N1 2.023(2) . y
Cu1 O10 2.3102(16) . y
Cu2 O10 1.9253(16) . y
Cu2 O2 1.9747(17) . y
Cu2 N42 2.003(2) . y
Cu2 N2 2.035(2) . y
Cu2 O4 2.703(2) . y
Cu2 S1 2.7650(7) . y
O10 C12 1.342(3) . ?
N1 C20 1.485(3) . ?
N1 C30 1.488(3) . ?
N1 C2 1.508(3) . ?
C2 C11 1.499(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.495(3) . ?
C3 C13 1.502(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N2 C40 1.488(3) . ?
N2 C50 1.497(3) . ?
C11 C16 1.397(3) . ?
C11 C12 1.406(3) . ?
C12 C13 1.408(3) . ?
C13 C14 1.393(3) . ?
C14 C15 1.397(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 C17 1.508(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 C21 1.498(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N22 1.344(3) . ?
C21 C26 1.392(4) . ?
N22 C23 1.343(3) . ?
C23 C24 1.385(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C30 C31 1.500(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N32 1.352(3) . ?
C31 C36 1.390(3) . ?
N32 C33 1.344(3) . ?
C33 C34 1.378(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C40 C41 1.502(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N42 1.342(3) . ?
C41 C46 1.388(3) . ?
N42 C43 1.339(3) . ?
C43 C44 1.387(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C50 C51 1.521(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 S1 1.821(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C57 1.393(3) . ?
C52 C53 1.396(4) . ?
C52 S1 1.771(2) . ?
C53 C54 1.386(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.386(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.380(4) . ?
C55 Br1 1.894(3) . ?
C56 C57 1.386(4) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
S2 O3 1.4468(19) . ?
S2 O4 1.464(2) . ?
S2 O2 1.5027(18) . ?
S2 O1 1.5082(17) . ?
Cl1 O41P 1.406(7) . ?
Cl1 O30P 1.406(5) . ?
Cl1 O21P 1.408(8) . ?
Cl1 O22P 1.418(9) . ?
Cl1 O10P 1.437(2) . ?
Cl1 O20P 1.439(6) . ?
Cl1 O32P 1.452(10) . ?
Cl1 O42P 1.478(9) . ?
Cl1 O40P 1.478(5) . ?
Cl1 O31P 1.501(8) . ?
O1S C2S 1.384(5) . ?
O1S H1S 0.9177 . ?
C2S H3W1 0.9800 . ?
C2S H3W2 0.9800 . ?
C2S H3W3 0.9800 . ?
O1W H1WB 0.7665 . ?
O1W H1WA 0.7134 . ?
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
O1S H1S O10P 0.92 1.92 2.824(4) 167 2_667 yes
O1W H1WB O4 0.77 2.07 2.809(3) 163 1_545 yes
O1W H1WA O30P^a 0.71 2.36 2.982(6) 147 . yes
O1W H1WA O41P^b 0.71 2.26 2.947(8) 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
C20 N1 C2 C11 -174.71(19) . . . . ?
C30 N1 C2 C11 -49.9(2) . . . . ?
Cu1 N1 C2 C11 69.1(2) . . . . ?
C13 C3 N2 C40 178.1(2) . . . . ?
C13 C3 N2 C50 -63.0(3) . . . . ?
C13 C3 N2 Cu2 65.0(2) . . . . ?
N1 C2 C11 C16 108.0(2) . . . . ?
N1 C2 C11 C12 -71.2(3) . . . . ?
Cu2 O10 C12 C11 -145.73(17) . . . . ?
Cu1 O10 C12 C11 46.8(2) . . . . ?
Cu2 O10 C12 C13 35.0(3) . . . . ?
Cu1 O10 C12 C13 -132.48(19) . . . . ?
C16 C11 C12 O10 -179.1(2) . . . . ?
C2 C11 C12 O10 0.1(3) . . . . ?
C16 C11 C12 C13 0.3(3) . . . . ?
C2 C11 C12 C13 179.5(2) . . . . ?
O10 C12 C13 C14 178.7(2) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
O10 C12 C13 C3 -0.4(3) . . . . ?
C11 C12 C13 C3 -179.8(2) . . . . ?
N2 C3 C13 C14 125.5(2) . . . . ?
N2 C3 C13 C12 -55.3(3) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C3 C13 C14 C15 179.1(2) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
C13 C14 C15 C17 -177.4(2) . . . . ?
C14 C15 C16 C11 -1.4(3) . . . . ?
C17 C15 C16 C11 177.0(2) . . . . ?
C12 C11 C16 C15 0.8(3) . . . . ?
C2 C11 C16 C15 -178.4(2) . . . . ?
C30 N1 C20 C21 154.98(19) . . . . ?
C2 N1 C20 C21 -80.9(2) . . . . ?
Cu1 N1 C20 C21 36.2(2) . . . . ?
N1 C20 C21 N22 -27.1(3) . . . . ?
N1 C20 C21 C26 155.0(2) . . . . ?
C26 C21 N22 C23 0.4(4) . . . . ?
C20 C21 N22 C23 -177.5(2) . . . . ?
C26 C21 N22 Cu1 -178.50(19) . . . . ?
C20 C21 N22 Cu1 3.6(3) . . . . ?
C21 N22 C23 C24 -0.6(4) . . . . ?
Cu1 N22 C23 C24 178.1(2) . . . . ?
N22 C23 C24 C25 0.5(4) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C24 C25 C26 C21 -0.1(4) . . . . ?
N22 C21 C26 C25 0.0(4) . . . . ?
C20 C21 C26 C25 177.7(2) . . . . ?
C20 N1 C30 C31 -149.99(19) . . . . ?
C2 N1 C30 C31 87.4(2) . . . . ?
Cu1 N1 C30 C31 -31.7(2) . . . . ?
N1 C30 C31 N32 35.2(3) . . . . ?
N1 C30 C31 C36 -145.9(2) . . . . ?
C36 C31 N32 C33 -1.1(3) . . . . ?
C30 C31 N32 C33 177.9(2) . . . . ?
C36 C31 N32 Cu1 160.74(18) . . . . ?
C30 C31 N32 Cu1 -20.3(2) . . . . ?
C31 N32 C33 C34 -0.2(4) . . . . ?
Cu1 N32 C33 C34 -159.7(2) . . . . ?
N32 C33 C34 C35 1.6(4) . . . . ?
C33 C34 C35 C36 -1.7(4) . . . . ?
C34 C35 C36 C31 0.4(4) . . . . ?
N32 C31 C36 C35 1.0(4) . . . . ?
C30 C31 C36 C35 -177.9(2) . . . . ?
C3 N2 C40 C41 -158.35(19) . . . . ?
C50 N2 C40 C41 79.4(2) . . . . ?
Cu2 N2 C40 C41 -42.3(2) . . . . ?
N2 C40 C41 N42 33.2(3) . . . . ?
N2 C40 C41 C46 -148.7(2) . . . . ?
C46 C41 N42 C43 -1.5(4) . . . . ?
C40 C41 N42 C43 176.6(2) . . . . ?
C46 C41 N42 Cu2 176.0(2) . . . . ?
C40 C41 N42 Cu2 -5.9(3) . . . . ?
C41 N42 C43 C44 1.2(4) . . . . ?
Cu2 N42 C43 C44 -175.9(2) . . . . ?
N42 C43 C44 C45 -0.5(4) . . . . ?
C43 C44 C45 C46 0.0(4) . . . . ?
C44 C45 C46 C41 -0.3(4) . . . . ?
N42 C41 C46 C45 1.1(4) . . . . ?
C40 C41 C46 C45 -176.9(2) . . . . ?
C40 N2 C50 C51 -155.8(2) . . . . ?
C3 N2 C50 C51 84.7(3) . . . . ?
Cu2 N2 C50 C51 -40.4(3) . . . . ?
N2 C50 C51 S1 63.9(3) . . . . ?
C57 C52 S1 C51 -18.6(2) . . . . ?
C53 C52 S1 C51 163.3(2) . . . . ?
C57 C52 S1 Cu2 -110.8(2) . . . . ?
C53 C52 S1 Cu2 71.1(2) . . . . ?
C50 C51 S1 C52 -155.13(17) . . . . ?
C50 C51 S1 Cu2 -43.81(16) . . . . ?
C57 C52 C53 C54 1.6(4) . . . . ?
S1 C52 C53 C54 179.8(2) . . . . ?
C52 C53 C54 C55 1.6(4) . . . . ?
C53 C54 C55 C56 -3.2(4) . . . . ?
C53 C54 C55 Br1 175.5(2) . . . . ?
C54 C55 C56 C57 1.7(4) . . . . ?
Br1 C55 C56 C57 -177.1(2) . . . . ?
C55 C56 C57 C52 1.6(4) . . . . ?
C53 C52 C57 C56 -3.2(4) . . . . ?
S1 C52 C57 C56 178.7(2) . . . . ?
O3 S2 O1 Cu1 150.89(13) . . . . ?
O4 S2 O1 Cu1 -85.32(15) . . . . ?
O2 S2 O1 Cu1 31.80(15) . . . . ?
O3 S2 O2 Cu2 143.25(10) . . . . ?
O4 S2 O2 Cu2 19.02(13) . . . . ?
O1 S2 O2 Cu2 -99.08(11) . . . . ?
O3 S2 O4 Cu2 -135.69(9) . . . . ?
O2 S2 O4 Cu2 -13.18(9) . . . . ?
O1 S2 O4 Cu2 103.54(8) . . . . ?
