#------------------------------------------------------------------------------
#$Date: 2025-10-28 12:00:13 +0200 (Tue, 28 Oct 2025) $
#$Revision: 303026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/96/7719683.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_7719683
loop_
_publ_author_name
'Durigon, Daniele Cocco'
'Ribeiro, Ronny R.'
'Espindola-Moreno, Olivia'
'Leon, Ignacio'
'Poneti, Giordano'
'Bortoluzzi, Adailton J.'
'Peralta, Rosely'
_publ_section_title
;
 Structural Influences on the Oxidation and Anticancer Activities of
 Dicopper(II) Complexes Containing Different Selenium and Sulfur Ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT01324K
_journal_year                    2025
_chemical_formula_moiety
;
C36 H38 Cu2 N5 O5 S2, Cl O4, 2 (H2 O)
;
_chemical_formula_sum            'C36 H42 Cl Cu2 N5 O11 S2'
_chemical_formula_weight         947.39
_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
;
2025-04-18 deposited with the CCDC.	2025-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                106.7740(10)
_cell_angle_beta                 107.9980(10)
_cell_angle_gamma                99.5030(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5476(9)
_cell_length_b                   13.1930(11)
_cell_length_c                   15.8744(13)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.56
_cell_measurement_theta_min      2.30
_cell_volume                     1931.5(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 0.998
_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  0.0167
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40789
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.569
_diffrn_reflns_theta_min         1.447
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6555
_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    1.629
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.068
_refine_diff_density_min         -1.707
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         12926
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0410
_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)+(0.0514P)²+3.9683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11002
_reflns_number_total             12926
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01324k2.cif
_cod_data_source_block           Complex2
_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 
;
_cod_database_code               7719683
_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   0.615
_shelx_estimated_absorpt_t_max   0.900
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 0.51926(2) 0.61296(2) 0.11453(2) 0.01231(6) Uani 1 1 d . . . . .
Cu2 Cu 0.71781(2) 0.67772(2) 0.37103(2) 0.01459(6) Uani 1 1 d . . . . .
N1 N 0.40608(17) 0.71700(14) 0.08311(11) 0.0135(3) Uani 1 1 d . . . . .
C2 C 0.4431(2) 0.81524(16) 0.17216(13) 0.0151(3) Uani 1 1 d . . . . .
H2A H 0.545187 0.846873 0.201251 0.018 Uiso 1 1 calc R U . . .
H2B H 0.401678 0.872245 0.155331 0.018 Uiso 1 1 calc R U . . .
C3 C 0.4701(2) 0.62912(17) 0.41107(15) 0.0173(3) Uani 1 1 d . . . . .
H3A H 0.424805 0.621954 0.455982 0.021 Uiso 1 1 calc R U . . .
H3B H 0.452996 0.554198 0.365530 0.021 Uiso 1 1 calc R U . . .
N2 N 0.62279(18) 0.67839(14) 0.46501(12) 0.0149(3) Uani 1 1 d . . . . .
O10 O 0.56239(14) 0.68889(12) 0.27409(10) 0.0149(2) Uani 1 1 d . . . . .
C11 C 0.39323(19) 0.78642(16) 0.24335(13) 0.0138(3) Uani 1 1 d . . . . .
C12 C 0.45667(19) 0.72287(15) 0.29198(13) 0.0128(3) Uani 1 1 d . . . . .
C13 C 0.4056(2) 0.69674(16) 0.35766(13) 0.0147(3) Uani 1 1 d . . . . .
C14 C 0.2946(2) 0.73261(17) 0.37256(14) 0.0167(3) Uani 1 1 d . . . . .
H14 H 0.261453 0.713957 0.416936 0.020 Uiso 1 1 calc R U . . .
C15 C 0.2302(2) 0.79520(16) 0.32436(14) 0.0164(3) Uani 1 1 d . . . . .
C16 C 0.2825(2) 0.82188(16) 0.26039(14) 0.0161(3) Uani 1 1 d . . . . .
H16 H 0.241823 0.865369 0.227467 0.019 Uiso 1 1 calc R U . . .
C17 C 0.1075(2) 0.83096(19) 0.33879(16) 0.0207(4) Uani 1 1 d . . . . .
H17A H 0.091845 0.887946 0.311731 0.031 Uiso 1 1 calc R U . . .
H17B H 0.126145 0.860725 0.406911 0.031 Uiso 1 1 calc R U . . .
H17C H 0.024766 0.767476 0.307094 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2563(2) 0.65543(17) 0.04396(14) 0.0165(3) Uani 1 1 d . . . . .
H20A H 0.223847 0.618317 -0.025780 0.020 Uiso 1 1 calc R U . . .
H20B H 0.200886 0.707352 0.057260 0.020 Uiso 1 1 calc R U . . .
C21 C 0.23649(19) 0.57092(16) 0.08902(13) 0.0152(3) Uani 1 1 d . . . . .
N22 N 0.34093(17) 0.52329(14) 0.10712(12) 0.0146(3) Uani 1 1 d . . . . .
C23 C 0.3303(2) 0.44305(17) 0.14329(15) 0.0182(4) Uani 1 1 d . . . . .
H23 H 0.404252 0.410216 0.156138 0.022 Uiso 1 1 calc R U . . .
C24 C 0.2151(2) 0.4069(2) 0.16234(17) 0.0237(4) Uani 1 1 d . . . . .
H24 H 0.208917 0.348853 0.186313 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1084(2) 0.4572(2) 0.14573(17) 0.0242(4) Uani 1 1 d . . . . .
H25 H 0.029113 0.434978 0.159523 0.029 Uiso 1 1 calc R U . . .
C26 C 0.1194(2) 0.54028(19) 0.10870(15) 0.0208(4) Uani 1 1 d . . . . .
H26 H 0.047830 0.575682 0.096998 0.025 Uiso 1 1 calc R U . . .
C30 C 0.4484(2) 0.75488(17) 0.01359(14) 0.0174(3) Uani 1 1 d . . . . .
H30A H 0.427601 0.825797 0.015527 0.021 Uiso 1 1 calc R U . . .
H30B H 0.395687 0.699999 -0.051435 0.021 Uiso 1 1 calc R U . . .
C31 C 0.6015(2) 0.76915(17) 0.03787(14) 0.0172(3) Uani 1 1 d . . . . .
N32 N 0.65581(18) 0.70569(15) 0.08409(12) 0.0162(3) Uani 1 1 d . . . . .
C33 C 0.7910(2) 0.71093(19) 0.10544(15) 0.0209(4) Uani 1 1 d . . . . .
H33 H 0.828905 0.665976 0.137793 0.025 Uiso 1 1 calc R U . . .
C34 C 0.8770(2) 0.7798(2) 0.08178(17) 0.0264(5) Uani 1 1 d . . . . .
H34 H 0.972419 0.782495 0.098160 0.032 Uiso 1 1 calc R U . . .
C35 C 0.8212(3) 0.8448(2) 0.03370(18) 0.0286(5) Uani 1 1 d . . . . .
H35 H 0.877749 0.892141 0.016169 0.034 Uiso 1 1 calc R U . . .
C36 C 0.6817(3) 0.8397(2) 0.01165(16) 0.0245(4) Uani 1 1 d . . . . .
H36 H 0.641549 0.883687 -0.020884 0.029 Uiso 1 1 calc R U . . .
C40 C 0.6772(2) 0.60365(18) 0.51255(15) 0.0188(4) Uani 1 1 d . . . . .
H40A H 0.628289 0.525911 0.470652 0.023 Uiso 1 1 calc R U . . .
H40B H 0.660456 0.617079 0.572327 0.023 Uiso 1 1 calc R U . . .
C41 C 0.8303(2) 0.62432(17) 0.53381(14) 0.0178(4) Uani 1 1 d . . . . .
N42 N 0.87071(19) 0.65446(15) 0.47012(12) 0.0181(3) Uani 1 1 d . . . . .
C43 C 1.0041(2) 0.6700(2) 0.47946(17) 0.0242(4) Uani 1 1 d . . . . .
H43 H 1.031947 0.690557 0.433869 0.029 Uiso 1 1 calc R U . . .
C44 C 1.1026(2) 0.6567(2) 0.55406(18) 0.0279(5) Uani 1 1 d . . . . .
H44 H 1.196641 0.668380 0.559649 0.033 Uiso 1 1 calc R U . . .
C45 C 1.0614(3) 0.6260(2) 0.62027(17) 0.0295(5) Uani 1 1 d . . . . .
H45 H 1.126758 0.616202 0.671777 0.035 Uiso 1 1 calc R U . . .
C46 C 0.9235(3) 0.6098(2) 0.61013(16) 0.0259(4) Uani 1 1 d . . . . .
H46 H 0.893152 0.589020 0.654740 0.031 Uiso 1 1 calc R U . . .
C50 C 0.6585(2) 0.78930(17) 0.54056(14) 0.0200(4) Uani 1 1 d . . . . .
H50A H 0.748888 0.800967 0.590794 0.024 Uiso 1 1 calc R U . . .
H50B H 0.587879 0.788126 0.569636 0.024 Uiso 1 1 calc R U . . .
C51 C 0.6674(2) 0.88748(17) 0.50854(15) 0.0192(4) Uani 1 1 d . . . . .
H51A H 0.683885 0.955463 0.562408 0.023 Uiso 1 1 calc R U . . .
H51B H 0.578592 0.876836 0.457231 0.023 Uiso 1 1 calc R U . . .
S1 S 0.80850(5) 0.90196(4) 0.46553(4) 0.01906(10) Uani 1 1 d . . . . .
C52 C 0.7586(2) 0.97437(17) 0.38802(14) 0.0183(4) Uani 1 1 d . . . . .
C53 C 0.8280(2) 0.9749(2) 0.32583(17) 0.0259(4) Uani 1 1 d . . . . .
H53 H 0.897607 0.937353 0.326584 0.031 Uiso 1 1 calc R U . . .
C54 C 0.7959(3) 1.0299(2) 0.26319(18) 0.0286(5) Uani 1 1 d . . . . .
H54 H 0.845314 1.030783 0.222351 0.034 Uiso 1 1 calc R U . . .
C55 C 0.6930(3) 1.0838(2) 0.25903(17) 0.0267(5) Uani 1 1 d . . . . .
C56 C 0.6257(3) 1.0848(2) 0.32199(18) 0.0271(5) Uani 1 1 d . . . . .
H56 H 0.555925 1.122219 0.320640 0.032 Uiso 1 1 calc R U . . .
C57 C 0.6589(3) 1.03186(19) 0.38731(17) 0.0232(4) Uani 1 1 d . . . . .
H57 H 0.613733 1.035113 0.430927 0.028 Uiso 1 1 calc R U . . .
C58 C 0.6523(4) 1.1384(3) 0.1865(2) 0.0428(7) Uani 1 1 d . . . . .
H58A H 0.728769 1.154665 0.165445 0.064 Uiso 1 1 calc R U . . .
H58B H 0.632302 1.207154 0.215506 0.064 Uiso 1 1 calc R U . . .
H58C H 0.569448 1.088705 0.131851 0.064 Uiso 1 1 calc R U . . .
S2 S 0.72726(5) 0.50749(4) 0.21442(3) 0.01387(9) Uani 1 1 d . . . . .
O1 O 0.79819(15) 0.62715(13) 0.27467(10) 0.0172(3) Uani 1 1 d . . . . .
O2 O 0.62028(15) 0.50248(12) 0.12332(10) 0.0158(3) Uani 1 1 d . . . . .
O3 O 0.82680(18) 0.45269(16) 0.19079(12) 0.0262(3) Uani 1 1 d . . . . .
O4 O 0.65767(18) 0.45837(15) 0.26593(12) 0.0252(3) Uani 1 1 d . . . . .
Cl1 Cl 0.83429(8) 0.89810(6) 0.80427(5) 0.03844(16) Uani 1 1 d D . . . .
O5 O 0.8555(3) 0.95787(19) 0.74659(16) 0.0505(6) Uani 1 1 d D . . . .
O6 O 0.8863(7) 0.7993(5) 0.7677(4) 0.0738(8) Uani 0.524(3) 1 d D U P A 1
O7 O 0.6971(6) 0.8489(6) 0.7876(5) 0.0738(8) Uani 0.524(3) 1 d D U P A 1
O8 O 0.9181(7) 0.9562(6) 0.8980(4) 0.0738(8) Uani 0.524(3) 1 d D U P A 1
O6' O 0.7536(7) 0.7854(5) 0.7475(5) 0.0738(8) Uani 0.476(3) 1 d D U P A 2
O7' O 0.7439(7) 0.9470(6) 0.8480(5) 0.0738(8) Uani 0.476(3) 1 d D U P A 2
O8' O 0.9503(7) 0.8974(7) 0.8749(5) 0.0738(8) Uani 0.476(3) 1 d D U P A 2
O1W O 0.5262(3) 0.34318(17) 0.34985(15) 0.0401(5) Uani 1 1 d . . . . .
H1WA H 0.563383 0.373909 0.317259 0.048 Uiso 1 1 d R U . . .
H1WB H 0.461282 0.293909 0.309660 0.048 Uiso 1 1 d R U . . .
O2W O 0.8188(6) 1.1289(5) 1.0029(4) 0.129(2) 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'
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
O2 Cu1 N32 94.99(7) . . y
O2 Cu1 N22 96.22(7) . . y
N32 Cu1 N22 161.50(7) . . y
O2 Cu1 N1 171.03(6) . . y
N32 Cu1 N1 82.54(7) . . y
N22 Cu1 N1 84.11(7) . . y
O2 Cu1 O10 96.60(5) . . y
N32 Cu1 O10 108.86(6) . . y
N22 Cu1 O10 84.41(6) . . y
N1 Cu1 O10 92.35(6) . . y
O10 Cu2 O1 89.07(6) . . y
O10 Cu2 N42 175.57(7) . . y
O1 Cu2 N42 91.38(7) . . y
O10 Cu2 N2 95.91(6) . . y
O1 Cu2 N2 161.78(7) . . y
N42 Cu2 N2 82.34(7) . . y
O10 Cu2 O4 89.44(6) . . y
O1 Cu2 O4 58.63(6) . . y
N42 Cu2 O4 87.04(6) . . y
N2 Cu2 O4 103.79(6) . . y
O10 Cu2 S1 92.15(5) . . y
O1 Cu2 S1 112.93(5) . . y
N42 Cu2 S1 91.74(5) . . y
N2 Cu2 S1 84.46(5) . . y
O4 Cu2 S1 171.40(4) . . y
C30 N1 C20 112.74(15) . . ?
C30 N1 C2 108.71(15) . . ?
C20 N1 C2 111.69(15) . . ?
C30 N1 Cu1 106.75(12) . . ?
C20 N1 Cu1 108.01(12) . . ?
C2 N1 Cu1 108.76(11) . . ?
C11 C2 N1 112.47(16) . . ?
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 112.69(16) . . ?
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 108.48(16) . . ?
C40 N2 C50 107.65(15) . . ?
C3 N2 C50 112.92(16) . . ?
C40 N2 Cu2 104.68(12) . . ?
C3 N2 Cu2 108.89(12) . . ?
C50 N2 Cu2 113.78(13) . . ?
C12 O10 Cu2 122.74(11) . . ?
C12 O10 Cu1 113.48(11) . . ?
Cu2 O10 Cu1 122.67(7) . . y
C16 C11 C12 120.28(17) . . ?
C16 C11 C2 119.66(17) . . ?
C12 C11 C2 120.06(17) . . ?
O10 C12 C11 119.37(17) . . ?
O10 C12 C13 122.45(17) . . ?
C11 C12 C13 118.18(17) . . ?
C14 C13 C12 120.18(17) . . ?
C14 C13 C3 119.86(17) . . ?
C12 C13 C3 119.96(17) . . ?
C13 C14 C15 122.20(18) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C14 117.26(18) . . ?
C16 C15 C17 120.84(18) . . ?
C14 C15 C17 121.89(18) . . ?
C15 C16 C11 121.90(18) . . ?
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 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C20 C21 109.47(15) . . ?
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 121.35(19) . . ?
N22 C21 C20 114.78(17) . . ?
C26 C21 C20 123.85(18) . . ?
C23 N22 C21 119.38(17) . . ?
C23 N22 Cu1 124.75(14) . . ?
C21 N22 Cu1 113.05(13) . . ?
N22 C23 C24 122.2(2) . . ?
N22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C23 C24 C25 118.8(2) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 119.2(2) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C21 C26 C25 119.2(2) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
N1 C30 C31 109.42(15) . . ?
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 121.7(2) . . ?
N32 C31 C30 115.51(17) . . ?
C36 C31 C30 122.74(19) . . ?
C33 N32 C31 119.09(18) . . ?
C33 N32 Cu1 127.13(14) . . ?
C31 N32 Cu1 113.78(14) . . ?
N32 C33 C34 122.2(2) . . ?
N32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C35 118.9(2) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C36 C35 C34 119.1(2) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C35 C36 C31 119.1(2) . . ?
C35 C36 H36 120.5 . . ?
C31 C36 H36 120.5 . . ?
N2 C40 C41 109.57(16) . . ?
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 121.6(2) . . ?
N42 C41 C40 114.31(17) . . ?
C46 C41 C40 124.0(2) . . ?
C43 N42 C41 119.47(18) . . ?
C43 N42 Cu2 126.86(15) . . ?
C41 N42 Cu2 113.62(14) . . ?
N42 C43 C44 121.8(2) . . ?
N42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C45 C44 C43 118.9(2) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C46 C45 C44 119.0(2) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C45 C46 C41 119.1(2) . . ?
C45 C46 H46 120.4 . . ?
C41 C46 H46 120.4 . . ?
N2 C50 C51 116.24(16) . . ?
N2 C50 H50A 108.2 . . ?
C51 C50 H50A 108.2 . . ?
N2 C50 H50B 108.2 . . ?
C51 C50 H50B 108.2 . . ?
H50A C50 H50B 107.4 . . ?
C50 C51 S1 110.05(15) . . ?
C50 C51 H51A 109.7 . . ?
S1 C51 H51A 109.7 . . ?
C50 C51 H51B 109.7 . . ?
S1 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C52 S1 C51 103.08(10) . . ?
C52 S1 Cu2 112.04(7) . . ?
C51 S1 Cu2 87.48(7) . . ?
C57 C52 C53 119.0(2) . . ?
C57 C52 S1 124.34(17) . . ?
C53 C52 S1 116.65(17) . . ?
C54 C53 C52 120.4(2) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 121.2(2) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C54 C55 C56 118.3(2) . . ?
C54 C55 C58 121.1(2) . . ?
C56 C55 C58 120.6(3) . . ?
C55 C56 C57 121.3(2) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
C52 C57 C56 119.7(2) . . ?
C52 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O3 S2 O4 113.11(11) . . ?
O3 S2 O1 110.17(10) . . ?
O4 S2 O1 108.08(10) . . ?
O3 S2 O2 108.32(9) . . ?
O4 S2 O2 109.48(9) . . ?
O1 S2 O2 107.54(8) . . ?
S2 O1 Cu2 110.41(8) . . ?
S2 O2 Cu1 123.96(9) . . ?
S2 O4 Cu2 79.81(7) . . ?
O8 Cl1 O7 115.3(4) . . ?
O8 Cl1 O5 110.9(3) . . ?
O8' Cl1 O5 117.7(3) . . ?
O7 Cl1 O5 116.7(3) . . ?
O8' Cl1 O6' 108.2(4) . . ?
O5 Cl1 O6' 111.2(3) . . ?
O8' Cl1 O7' 109.1(4) . . ?
O5 Cl1 O7' 105.2(3) . . ?
O6' Cl1 O7' 104.6(4) . . ?
O8 Cl1 O6 108.4(4) . . ?
O7 Cl1 O6 102.7(4) . . ?
O5 Cl1 O6 101.1(2) . . ?
H1WA O1W H1WB 103.8 . . ?
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 3.7184(4) . y
Cu1 O2 1.9538(14) . y
Cu1 N32 1.9985(17) . y
Cu1 N22 1.9999(17) . y
Cu1 N1 2.0313(16) . y
Cu1 O10 2.3019(14) . y
Cu2 O10 1.9310(14) . y
Cu2 O1 1.9755(15) . y
Cu2 N42 2.0109(17) . y
Cu2 N2 2.0371(17) . y
Cu2 O4 2.7411(19) . y
Cu2 S1 2.7450(6) . y
N1 C30 1.489(2) . ?
N1 C20 1.490(3) . ?
N1 C2 1.505(2) . ?
C2 C11 1.499(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.493(3) . ?
C3 C13 1.503(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N2 C40 1.490(2) . ?
N2 C50 1.499(3) . ?
O10 C12 1.346(2) . ?
C11 C16 1.399(3) . ?
C11 C12 1.409(3) . ?
C12 C13 1.411(3) . ?
C13 C14 1.393(3) . ?
C14 C15 1.399(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(3) . ?
C15 C17 1.507(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 C21 1.508(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N22 1.352(2) . ?
C21 C26 1.390(3) . ?
N22 C23 1.347(3) . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C30 C31 1.505(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N32 1.349(3) . ?
C31 C36 1.391(3) . ?
N32 C33 1.345(3) . ?
C33 C34 1.388(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C40 C41 1.503(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N42 1.344(3) . ?
C41 C46 1.390(3) . ?
N42 C43 1.342(3) . ?
C43 C44 1.390(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C50 C51 1.521(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 S1 1.824(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
S1 C52 1.774(2) . ?
C52 C57 1.393(3) . ?
C52 C53 1.400(3) . ?
C53 C54 1.385(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.388(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.391(4) . ?
C55 C58 1.518(4) . ?
C56 C57 1.400(3) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
S2 O3 1.4502(16) . ?
S2 O4 1.4652(16) . ?
S2 O1 1.5044(16) . ?
S2 O2 1.5102(14) . ?
Cl1 O8 1.374(6) . ?
Cl1 O8' 1.385(6) . ?
Cl1 O7 1.392(6) . ?
Cl1 O5 1.413(2) . ?
Cl1 O6' 1.444(6) . ?
Cl1 O7' 1.471(7) . ?
Cl1 O6 1.527(6) . ?
O1W H1WA 0.8831 . ?
O1W H1WB 0.8012 . ?
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 0.88 1.89 2.761(2) 171 . yes
O1W H1WB O7^a 0.80 2.10 2.897(7) 172 2_666 yes
O1W H1WB O6'^b 0.80 2.11 2.826(7) 149 2_666 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
C30 N1 C2 C11 175.12(15) . . . . ?
C20 N1 C2 C11 50.1(2) . . . . ?
Cu1 N1 C2 C11 -69.01(17) . . . . ?
C13 C3 N2 C40 -178.15(16) . . . . ?
C13 C3 N2 C50 62.6(2) . . . . ?
C13 C3 N2 Cu2 -64.77(18) . . . . ?
N1 C2 C11 C16 -108.6(2) . . . . ?
N1 C2 C11 C12 70.7(2) . . . . ?
Cu2 O10 C12 C11 144.59(14) . . . . ?
Cu1 O10 C12 C11 -47.1(2) . . . . ?
Cu2 O10 C12 C13 -35.8(2) . . . . ?
Cu1 O10 C12 C13 132.47(16) . . . . ?
C16 C11 C12 O10 179.53(17) . . . . ?
C2 C11 C12 O10 0.2(3) . . . . ?
C16 C11 C12 C13 -0.1(3) . . . . ?
C2 C11 C12 C13 -179.38(17) . . . . ?
O10 C12 C13 C14 -179.07(18) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
O10 C12 C13 C3 0.4(3) . . . . ?
C11 C12 C13 C3 179.97(17) . . . . ?
N2 C3 C13 C14 -124.6(2) . . . . ?
N2 C3 C13 C12 56.0(2) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C3 C13 C14 C15 -179.63(19) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C13 C14 C15 C17 178.22(19) . . . . ?
C14 C15 C16 C11 1.1(3) . . . . ?
C17 C15 C16 C11 -177.76(19) . . . . ?
C12 C11 C16 C15 -0.7(3) . . . . ?
C2 C11 C16 C15 178.56(18) . . . . ?
C30 N1 C20 C21 149.35(16) . . . . ?
C2 N1 C20 C21 -87.90(18) . . . . ?
Cu1 N1 C20 C21 31.65(17) . . . . ?
N1 C20 C21 N22 -35.7(2) . . . . ?
N1 C20 C21 C26 146.07(19) . . . . ?
C26 C21 N22 C23 1.3(3) . . . . ?
C20 C21 N22 C23 -176.96(17) . . . . ?
C26 C21 N22 Cu1 -160.61(16) . . . . ?
C20 C21 N22 Cu1 21.1(2) . . . . ?
C21 N22 C23 C24 0.3(3) . . . . ?
Cu1 N22 C23 C24 159.95(17) . . . . ?
N22 C23 C24 C25 -1.6(3) . . . . ?
C23 C24 C25 C26 1.4(3) . . . . ?
N22 C21 C26 C25 -1.5(3) . . . . ?
C20 C21 C26 C25 176.6(2) . . . . ?
C24 C25 C26 C21 0.1(3) . . . . ?
C20 N1 C30 C31 -154.99(16) . . . . ?
C2 N1 C30 C31 80.60(19) . . . . ?
Cu1 N1 C30 C31 -36.55(18) . . . . ?
N1 C30 C31 N32 27.0(2) . . . . ?
N1 C30 C31 C36 -155.4(2) . . . . ?
C36 C31 N32 C33 0.1(3) . . . . ?
C30 C31 N32 C33 177.77(19) . . . . ?
C36 C31 N32 Cu1 179.48(17) . . . . ?
C30 C31 N32 Cu1 -2.8(2) . . . . ?
C31 N32 C33 C34 0.2(3) . . . . ?
Cu1 N32 C33 C34 -179.09(17) . . . . ?
N32 C33 C34 C35 -0.6(4) . . . . ?
C33 C34 C35 C36 0.6(4) . . . . ?
C34 C35 C36 C31 -0.3(4) . . . . ?
N32 C31 C36 C35 0.0(3) . . . . ?
C30 C31 C36 C35 -177.5(2) . . . . ?
C3 N2 C40 C41 157.72(16) . . . . ?
C50 N2 C40 C41 -79.8(2) . . . . ?
Cu2 N2 C40 C41 41.60(18) . . . . ?
N2 C40 C41 N42 -32.6(2) . . . . ?
N2 C40 C41 C46 150.0(2) . . . . ?
C46 C41 N42 C43 0.7(3) . . . . ?
C40 C41 N42 C43 -176.8(2) . . . . ?
C46 C41 N42 Cu2 -176.85(17) . . . . ?
C40 C41 N42 Cu2 5.6(2) . . . . ?
C41 N42 C43 C44 -0.6(4) . . . . ?
Cu2 N42 C43 C44 176.58(18) . . . . ?
N42 C43 C44 C45 0.3(4) . . . . ?
C43 C44 C45 C46 -0.1(4) . . . . ?
C44 C45 C46 C41 0.2(4) . . . . ?
N42 C41 C46 C45 -0.5(4) . . . . ?
C40 C41 C46 C45 176.8(2) . . . . ?
C40 N2 C50 C51 155.90(18) . . . . ?
C3 N2 C50 C51 -84.4(2) . . . . ?
Cu2 N2 C50 C51 40.4(2) . . . . ?
N2 C50 C51 S1 -63.9(2) . . . . ?
C50 C51 S1 C52 155.91(14) . . . . ?
C50 C51 S1 Cu2 43.86(14) . . . . ?
C51 S1 C52 C57 16.9(2) . . . . ?
Cu2 S1 C52 C57 109.50(19) . . . . ?
C51 S1 C52 C53 -164.82(18) . . . . ?
Cu2 S1 C52 C53 -72.22(18) . . . . ?
C57 C52 C53 C54 -1.3(4) . . . . ?
S1 C52 C53 C54 -179.7(2) . . . . ?
C52 C53 C54 C55 -1.3(4) . . . . ?
C53 C54 C55 C56 2.4(4) . . . . ?
C53 C54 C55 C58 -176.5(3) . . . . ?
C54 C55 C56 C57 -0.9(4) . . . . ?
C58 C55 C56 C57 178.0(3) . . . . ?
C53 C52 C57 C56 2.8(3) . . . . ?
S1 C52 C57 C56 -178.98(18) . . . . ?
C55 C56 C57 C52 -1.7(4) . . . . ?
O3 S2 O1 Cu2 -143.33(9) . . . . ?
O4 S2 O1 Cu2 -19.29(11) . . . . ?
O2 S2 O1 Cu2 98.82(9) . . . . ?
O3 S2 O2 Cu1 -151.04(11) . . . . ?
O4 S2 O2 Cu1 85.20(13) . . . . ?
O1 S2 O2 Cu1 -32.00(13) . . . . ?
O3 S2 O4 Cu2 135.35(8) . . . . ?
O1 S2 O4 Cu2 13.10(8) . . . . ?
O2 S2 O4 Cu2 -103.75(7) . . . . ?
