#------------------------------------------------------------------------------
#$Date: 2026-03-04 12:21:57 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304756 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/04/7720485.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_7720485
loop_
_publ_author_name
'Gómez-Paz, Olaya'
'Carballo, Rosa'
'Lago, Ana B.'
'Vázquez-López, Ezequiel M'
'Covelo, Berta'
_publ_section_title
;
 Structural diversity in Zn(II)/Cu(II) complexes with
 salicylic/acetylsalicylic acids and bis(4-pyridylthio)methane:
 coordination polymers, one organic cocrystal, and one organic salt.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              724
_journal_page_last               734
_journal_paper_doi               10.1039/d5dt02303c
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C37 H38 Cu2 N4 O11 S4, 3[CH3CN], 2[H2O]'
_chemical_formula_sum            'C43 H51 Cu2 N7 O13 S4'
_chemical_formula_weight         1129.22
_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
_audit_creation_date             2024-02-23
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-09-11 deposited with the CCDC.	2025-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                92.024(4)
_cell_angle_beta                 101.552(3)
_cell_angle_gamma                97.723(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3233(9)
_cell_length_b                   13.6855(12)
_cell_length_c                   18.7340(17)
_cell_measurement_reflns_used    9483
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.69
_cell_volume                     2564.3(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            100153
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.346
_diffrn_reflns_theta_min         2.107
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1100 before and 0.0608 after correction.
The Ratio of minimum to maximum transmission is 0.6372.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.109
_refine_diff_density_max         1.606
_refine_diff_density_min         -1.493
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0020(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         12750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0617
_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)+(0.0691P)²+6.9630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1653
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11704
_reflns_number_total             12750
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02303c2.cif
_cod_data_source_block           32068402
_cod_database_code               7720485
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.893
_shelx_estimated_absorpt_t_min   0.726
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C19(H19), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C37(H37A,H37B,
 H37C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 172 electrons were 
found in a volume of 755Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[CH3CN], 2[H2O] per Asymmetric Unit 
which account for 172 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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
C1 C 0.5035(4) 0.6898(4) 0.6162(2) 0.0498(11) Uani 1 1 d . . . . .
H1 H 0.449978 0.707854 0.572647 0.060 Uiso 1 1 calc R U . . .
C2 C 0.4799(4) 0.7224(3) 0.68205(19) 0.0383(8) Uani 1 1 d . . . . .
H2 H 0.410234 0.760767 0.683603 0.046 Uiso 1 1 calc R U . . .
C3 C 0.5600(3) 0.6984(3) 0.74684(17) 0.0293(6) Uani 1 1 d . . . . .
C4 C 0.6609(3) 0.6421(3) 0.74145(17) 0.0301(6) Uani 1 1 d . . . . .
H4 H 0.718811 0.625574 0.784008 0.036 Uiso 1 1 calc R U . . .
C5 C 0.6748(3) 0.6108(3) 0.67285(18) 0.0395(8) Uani 1 1 d . . . . .
H5 H 0.742234 0.570999 0.669584 0.047 Uiso 1 1 calc R U . . .
C6 C 0.6273(3) 0.6725(2) 0.89496(16) 0.0246(5) Uani 1 1 d . . . . .
H6A H 0.628744 0.699670 0.944836 0.029 Uiso 1 1 calc R U . . .
H6B H 0.720523 0.681598 0.887789 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4159(3) 0.5363(2) 0.91886(15) 0.0236(5) Uani 1 1 d . . . . .
C8 C 0.3775(3) 0.6139(2) 0.95573(16) 0.0243(5) Uani 1 1 d . . . . .
H8 H 0.432560 0.676296 0.965154 0.029 Uiso 1 1 calc R U . . .
C9 C 0.2572(3) 0.5981(2) 0.97837(16) 0.0237(5) Uani 1 1 d . . . . .
H9 H 0.232691 0.650876 1.004658 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3303(3) 0.4456(2) 0.90616(16) 0.0249(5) Uani 1 1 d . . . . .
H10 H 0.354249 0.390580 0.882048 0.030 Uiso 1 1 calc R U . . .
C11 C 0.2101(3) 0.4380(2) 0.92954(17) 0.0260(6) Uani 1 1 d . . . . .
H11 H 0.151415 0.377201 0.919718 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6524(4) 0.5454(4) 0.3631(2) 0.0514(11) Uani 1 1 d . . . . .
H12 H 0.576082 0.578517 0.354785 0.062 Uiso 1 1 calc R U . . .
C13 C 0.6986(4) 0.5132(4) 0.3033(2) 0.0465(10) Uani 1 1 d . . . . .
H13 H 0.655669 0.525365 0.255373 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8096(4) 0.4624(3) 0.31422(19) 0.0393(8) Uani 1 1 d . . . . .
C15 C 0.8675(4) 0.4459(4) 0.3858(2) 0.0506(11) Uani 1 1 d . . . . .
H15 H 0.941715 0.410705 0.395816 0.061 Uiso 1 1 calc R U . . .
C16 C 0.8148(4) 0.4818(4) 0.4418(2) 0.0607(14) Uani 1 1 d . . . . .
H16 H 0.854870 0.470200 0.490390 0.073 Uiso 1 1 calc R U . . .
C17 C 0.9739(4) 0.3390(3) 0.26740(19) 0.0386(8) Uani 1 1 d . . . . .
H17A H 1.042856 0.370394 0.309426 0.046 Uiso 1 1 calc R U . . .
H17B H 1.020493 0.323592 0.227959 0.046 Uiso 1 1 calc R U . . .
C18 C 0.7925(3) 0.1688(2) 0.21368(17) 0.0290(6) Uani 1 1 d . . . . .
C19 C 0.7941(3) 0.2016(2) 0.14432(17) 0.0269(6) Uani 1 1 d . . . . .
H19 H 0.853059 0.258667 0.137943 0.032 Uiso 1 1 calc R U . . .
C20 C 0.2653(3) 0.0170(2) 0.06040(16) 0.0253(6) Uani 1 1 d . . . . .
C21 C 0.7077(3) 0.1493(2) 0.08459(17) 0.0262(6) Uani 1 1 d . . . . .
H21 H 0.709681 0.171740 0.037354 0.031 Uiso 1 1 calc R U . . .
C22 C 0.6183(3) 0.0384(2) 0.15793(18) 0.0296(6) Uani 1 1 d . . . . .
H22 H 0.556194 -0.017440 0.163069 0.036 Uiso 1 1 calc R U . . .
C23 C 0.7018(3) 0.0858(3) 0.21972(17) 0.0314(6) Uani 1 1 d . . . . .
H23 H 0.697544 0.062003 0.266333 0.038 Uiso 1 1 calc R U . . .
C24 C 0.1692(3) -0.0272(2) 0.10599(17) 0.0285(6) Uani 1 1 d . . . . .
C25 C 0.2025(4) -0.1038(3) 0.1501(2) 0.0364(7) Uani 1 1 d . . . . .
H25 H 0.287523 -0.124668 0.153462 0.044 Uiso 1 1 calc R U . . .
C26 C 0.1135(4) -0.1504(3) 0.1894(2) 0.0463(9) Uani 1 1 d . . . . .
H26 H 0.138837 -0.201444 0.220046 0.056 Uiso 1 1 calc R U . . .
C27 C -0.0114(4) -0.1226(3) 0.1840(2) 0.0444(9) Uani 1 1 d . . . . .
H27 H -0.073285 -0.155599 0.209564 0.053 Uiso 1 1 calc R U . . .
C28 C -0.0464(4) -0.0458(3) 0.1407(2) 0.0367(7) Uani 1 1 d . . . . .
H28 H -0.131921 -0.025693 0.137200 0.044 Uiso 1 1 calc R U . . .
C29 C 0.0428(3) 0.0011(2) 0.10285(18) 0.0286(6) Uani 1 1 d . . . . .
C30 C 0.0514(3) 0.1687(2) 0.07939(18) 0.0272(6) Uani 1 1 d . . . . .
C31 C 0.0201(3) 0.2350(2) 0.01808(19) 0.0313(6) Uani 1 1 d . . . . .
H31A H 0.076136 0.225570 -0.017371 0.047 Uiso 1 1 calc R U . . .
H31B H 0.037961 0.303962 0.037502 0.047 Uiso 1 1 calc R U . . .
H31C H -0.074285 0.218603 -0.005942 0.047 Uiso 1 1 calc R U . . .
C32 C 0.8213(7) 0.7449(6) 0.5287(3) 0.0829(19) Uani 1 1 d . . . . .
C33 C 0.8881(15) 0.8569(8) 0.5259(6) 0.169(5) Uani 1 1 d . . . . .
H33A H 0.921434 0.886360 0.575696 0.253 Uiso 1 1 calc R U . . .
H33B H 0.821255 0.894555 0.499716 0.253 Uiso 1 1 calc R U . . .
H33C H 0.962491 0.858205 0.500432 0.253 Uiso 1 1 calc R U . . .
C34 C 0.6706(5) 0.3973(5) 0.5794(3) 0.0696(16) Uani 1 1 d . . . . .
C35 C 0.6211(8) 0.2926(6) 0.5995(4) 0.100(2) Uani 1 1 d . . . . .
H35A H 0.614017 0.294499 0.650915 0.150 Uiso 1 1 calc R U . . .
H35B H 0.684599 0.248144 0.591726 0.150 Uiso 1 1 calc R U . . .
H35C H 0.533289 0.268632 0.568683 0.150 Uiso 1 1 calc R U . . .
C36 C -0.1335(3) 0.4630(2) 0.86437(17) 0.0270(6) Uani 1 1 d . . . . .
C37 C -0.2124(4) 0.4068(3) 0.7945(2) 0.0404(8) Uani 1 1 d . . . . .
H37A H -0.159310 0.413288 0.756533 0.061 Uiso 1 1 calc R U . . .
H37B H -0.295737 0.434004 0.778367 0.061 Uiso 1 1 calc R U . . .
H37C H -0.232970 0.336854 0.803381 0.061 Uiso 1 1 calc R U . . .
Cu1 Cu 0.64208(5) 0.58317(6) 0.51732(3) 0.0616(2) Uani 1 1 d . . . . .
Cu2 Cu 0.000000 0.500000 1.000000 0.02150(12) Uani 1 2 d S . P . .
Cu3 Cu 0.500000 0.000000 0.000000 0.02640(13) Uani 1 2 d S . P . .
N1 N 0.5985(3) 0.6335(3) 0.61047(16) 0.0468(8) Uani 1 1 d . . . . .
N2 N 0.1732(2) 0.51300(18) 0.96554(13) 0.0235(5) Uani 1 1 d . . . . .
N3 N 0.7095(3) 0.5324(4) 0.43150(18) 0.0582(11) Uani 1 1 d . . . . .
N4 N 0.6215(2) 0.06857(19) 0.09037(14) 0.0254(5) Uani 1 1 d . . . . .
O1 O 0.6958(4) 0.7217(4) 0.49406(18) 0.0787(13) Uani 1 1 d . . . . .
O2 O 0.8821(4) 0.6906(4) 0.5629(2) 0.0864(14) Uani 1 1 d . . . . .
O3 O 0.5827(4) 0.4387(4) 0.54351(17) 0.0737(12) Uani 1 1 d . . . . .
O4 O 0.7870(4) 0.4324(4) 0.6037(2) 0.0782(12) Uani 1 1 d . . . . .
O5 O 0.4414(2) 0.17193(19) -0.03383(14) 0.0336(5) Uani 1 1 d G . . . .
H5A H 0.366121 0.150239 -0.021693 0.050 Uiso 1 1 d G U . . .
H5B H 0.418572 0.189501 -0.078233 0.050 Uiso 1 1 d G U . . .
O6 O 0.3600(2) -0.03248(17) 0.05606(12) 0.0294(5) Uani 1 1 d . . . . .
O7 O 0.2486(2) 0.09626(17) 0.03116(13) 0.0317(5) Uani 1 1 d . . . . .
O8 O -0.0012(2) 0.07305(16) 0.05727(12) 0.0275(4) Uani 1 1 d . . . . .
O9 O 0.1119(2) 0.19440(16) 0.14064(13) 0.0304(5) Uani 1 1 d . . . . .
O10 O -0.0848(2) 0.40975(16) 0.91536(12) 0.0253(4) Uani 1 1 d . . . . .
O11 O -0.1195(2) 0.55425(16) 0.87021(12) 0.0294(4) Uani 1 1 d . . . . .
S1 S 0.86590(9) 0.42762(7) 0.23615(5) 0.0372(2) Uani 1 1 d . . . . .
S2 S 0.89652(9) 0.22381(8) 0.29478(5) 0.0379(2) Uani 1 1 d . . . . .
S3 S 0.53039(7) 0.74299(6) 0.83002(4) 0.02691(16) Uani 1 1 d . . . . .
S4 S 0.56682(7) 0.54140(5) 0.88890(4) 0.02459(15) 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'
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
C2 C1 H1 118.4 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(3) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 S3 118.3(2) . . ?
C4 C3 C2 118.1(3) . . ?
C4 C3 S3 123.6(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 118.1 . . ?
N1 C5 C4 123.8(3) . . ?
N1 C5 H5 118.1 . . ?
H6A C6 H6B 107.5 . . ?
S3 C6 H6A 108.5 . . ?
S3 C6 H6B 108.5 . . ?
S3 C6 S4 114.87(15) . . ?
S4 C6 H6A 108.5 . . ?
S4 C6 H6B 108.5 . . ?
C8 C7 C10 118.4(3) . . ?
C8 C7 S4 124.8(2) . . ?
C10 C7 S4 116.8(2) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.4(3) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 H9 118.0 . . ?
N2 C9 C8 124.1(3) . . ?
N2 C9 H9 118.0 . . ?
C7 C10 H10 120.6 . . ?
C11 C10 C7 118.7(3) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 118.5 . . ?
N2 C11 C10 122.9(3) . . ?
N2 C11 H11 118.5 . . ?
C13 C12 H12 118.4 . . ?
N3 C12 H12 118.4 . . ?
N3 C12 C13 123.3(4) . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(4) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 S1 116.7(3) . . ?
C15 C14 C13 117.7(3) . . ?
C15 C14 S1 125.6(3) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(4) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 118.1 . . ?
N3 C16 C15 123.8(4) . . ?
N3 C16 H16 118.1 . . ?
H17A C17 H17B 107.3 . . ?
S1 C17 H17A 108.1 . . ?
S1 C17 H17B 108.1 . . ?
S1 C17 S2 116.8(2) . . ?
S2 C17 H17A 108.1 . . ?
S2 C17 H17B 108.1 . . ?
C19 C18 C23 118.0(3) . . ?
C19 C18 S2 124.9(3) . . ?
C23 C18 S2 117.0(2) . . ?
C18 C19 H19 120.6 . . ?
C21 C19 C18 118.7(3) . . ?
C21 C19 H19 120.6 . . ?
O6 C20 C24 114.6(3) . . ?
O7 C20 C24 120.1(3) . . ?
O7 C20 O6 125.4(3) . . ?
C19 C21 H21 118.4 . . ?
N4 C21 C19 123.2(3) . . ?
N4 C21 H21 118.4 . . ?
C23 C22 H22 118.8 . . ?
N4 C22 H22 118.8 . . ?
N4 C22 C23 122.4(3) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 119.9(3) . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C20 119.6(3) . . ?
C25 C24 C29 117.4(3) . . ?
C29 C24 C20 122.9(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.3(3) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 121.6(3) . . ?
C28 C29 O8 117.1(3) . . ?
O8 C29 C24 121.2(3) . . ?
O8 C30 C31 110.5(3) . . ?
O9 C30 C31 126.1(3) . . ?
O9 C30 O8 123.3(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 C33 116.4(8) . . ?
O2 C32 C33 119.5(8) . . ?
O2 C32 O1 124.0(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O3 C34 C35 114.3(6) . . ?
O4 C34 C35 118.4(5) . . ?
O4 C34 O3 127.2(7) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O10 C36 C37 115.8(3) . . ?
O11 C36 C37 120.5(3) . . ?
O11 C36 O10 123.7(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N1 Cu1 N3 172.65(13) . . ?
N1 Cu1 O2 86.28(14) . . ?
N1 Cu1 O3 88.98(15) . . ?
N1 Cu1 O3 92.45(12) . 2_666 ?
N3 Cu1 O2 87.78(15) . . ?
N3 Cu1 O3 91.10(17) . . ?
N3 Cu1 O3 94.81(12) . 2_666 ?
O1 Cu1 N1 89.71(16) . . ?
O1 Cu1 N3 90.27(18) . . ?
O1 Cu1 O2 53.80(17) . . ?
O1 Cu1 O3 99.23(17) . 2_666 ?
O1 Cu1 O3 178.58(13) . . ?
O3 Cu1 O2 152.97(17) 2_666 . ?
O3 Cu1 O2 126.62(15) . . ?
O3 Cu1 O3 80.30(15) . 2_666 ?
N2 Cu2 N2 180.0 . 2_567 ?
N2 Cu2 O11 90.97(9) 2_567 . ?
N2 Cu2 O11 89.03(9) . . ?
O10 Cu2 N2 89.88(9) . 2_567 ?
O10 Cu2 N2 90.12(9) 2_567 2_567 ?
O10 Cu2 N2 89.88(9) 2_567 . ?
O10 Cu2 N2 90.12(9) . . ?
O10 Cu2 O10 180.0 2_567 . ?
O10 Cu2 O11 125.26(8) 2_567 . ?
O10 Cu2 O11 54.74(8) . . ?
N4 Cu3 N4 180.00(10) . 2_655 ?
N4 Cu3 O5 93.32(9) 2_655 . ?
N4 Cu3 O5 86.68(9) . . ?
O6 Cu3 N4 89.66(10) . . ?
O6 Cu3 N4 90.34(10) . 2_655 ?
O6 Cu3 N4 89.66(10) 2_655 2_655 ?
O6 Cu3 N4 90.34(10) 2_655 . ?
O6 Cu3 O5 96.46(8) . . ?
O6 Cu3 O5 83.54(8) 2_655 . ?
O6 Cu3 O6 180.00(19) 2_655 . ?
C1 N1 Cu1 126.3(3) . . ?
C5 N1 C1 117.2(3) . . ?
C5 N1 Cu1 116.4(2) . . ?
C9 N2 C11 117.5(2) . . ?
C9 N2 Cu2 120.25(19) . . ?
C11 N2 Cu2 122.3(2) . . ?
C12 N3 C16 117.2(3) . . ?
C12 N3 Cu1 122.2(3) . . ?
C16 N3 Cu1 120.6(3) . . ?
C21 N4 C22 117.8(3) . . ?
C21 N4 Cu3 119.6(2) . . ?
C22 N4 Cu3 122.6(2) . . ?
C32 O1 Cu1 105.1(4) . . ?
C32 O2 Cu1 77.0(4) . . ?
C34 O3 Cu1 116.2(5) . . ?
C34 O3 Cu1 144.0(5) . 2_666 ?
Cu1 O3 Cu1 99.70(15) . 2_666 ?
Cu3 O5 H5A 83.7 . . ?
Cu3 O5 H5B 124.6 . . ?
H5A O5 H5B 104.7 . . ?
C20 O6 Cu3 126.1(2) . . ?
C30 O8 C29 116.7(3) . . ?
C36 O10 Cu2 106.89(19) . . ?
C36 O11 Cu2 74.62(18) . . ?
C14 S1 C17 103.65(18) . . ?
C18 S2 C17 103.76(16) . . ?
C3 S3 C6 102.20(14) . . ?
C7 S4 C6 103.20(14) . . ?
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
C1 H1 0.9500 . ?
C1 C2 1.375(5) . ?
C1 N1 1.344(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(4) . ?
C3 C4 1.393(4) . ?
C3 S3 1.751(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(4) . ?
C5 H5 0.9500 . ?
C5 N1 1.343(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 S3 1.808(3) . ?
C6 S4 1.810(3) . ?
C7 C8 1.391(4) . ?
C7 C10 1.406(4) . ?
C7 S4 1.752(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(4) . ?
C9 H9 0.9500 . ?
C9 N2 1.338(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(4) . ?
C11 H11 0.9500 . ?
C11 N2 1.347(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(5) . ?
C12 N3 1.328(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.403(5) . ?
C14 C15 1.394(5) . ?
C14 S1 1.752(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(5) . ?
C16 H16 0.9500 . ?
C16 N3 1.352(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 S1 1.791(4) . ?
C17 S2 1.808(4) . ?
C18 C19 1.393(4) . ?
C18 C23 1.394(5) . ?
C18 S2 1.754(3) . ?
C19 H19 0.9500 . ?
C19 C21 1.390(4) . ?
C20 C24 1.515(4) . ?
C20 O6 1.276(3) . ?
C20 O7 1.249(4) . ?
C21 H21 0.9500 . ?
C21 N4 1.345(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(5) . ?
C22 N4 1.350(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(5) . ?
C24 C29 1.401(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(5) . ?
C29 O8 1.389(4) . ?
C30 C31 1.500(4) . ?
C30 O8 1.364(4) . ?
C30 O9 1.207(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.601(12) . ?
C32 O1 1.319(8) . ?
C32 O2 1.163(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.540(10) . ?
C34 O3 1.232(6) . ?
C34 O4 1.222(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.517(4) . ?
C36 O10 1.285(4) . ?
C36 O11 1.236(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Cu1 N1 2.008(3) . ?
Cu1 N3 2.013(3) . ?
Cu1 O1 1.991(5) . ?
Cu1 O2 2.667(5) . ?
Cu1 O3 2.346(4) 2_666 ?
Cu1 O3 2.095(5) . ?
Cu2 N2 2.007(2) . ?
Cu2 N2 2.007(2) 2_567 ?
Cu2 O10 1.955(2) 2_567 ?
Cu2 O10 1.955(2) . ?
Cu2 O11 2.675(2) . ?
Cu3 N4 2.010(3) 2_655 ?
Cu3 N4 2.010(3) . ?
Cu3 O5 2.577(3) . ?
Cu3 O6 1.964(2) . ?
Cu3 O6 1.964(2) 2_655 ?
O5 H5A 0.8700 . ?
O5 H5B 0.8695 . ?
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
C4 H4 O11 0.95 2.41 3.339(4) 165.3 1_655 yes
C4 H4 S4 0.95 2.93 3.385(3) 111.0 . yes
C5 H5 O4 0.95 2.37 3.181(5) 142.7 . yes
C6 H6A O5 0.99 2.65 3.544(4) 150.6 2_666 yes
C6 H6B O9 0.99 2.41 3.240(4) 141.2 2_666 yes
C6 H6B O11 0.99 2.61 3.351(4) 131.5 1_655 yes
C8 H8 O5 0.95 2.47 3.370(4) 159.2 2_666 yes
C9 H9 O10 0.95 2.43 2.919(3) 111.5 2_567 yes
C15 H15 O2 0.95 2.45 3.396(6) 171.1 2_766 yes
C16 H16 O4 0.95 2.42 3.191(6) 138.5 . yes
C17 H17A O2 0.99 2.57 3.293(6) 130.0 2_766 yes
C19 H19 S1 0.95 2.88 3.402(3) 116.1 . yes
C21 H21 O6 0.95 2.47 2.942(4) 110.5 2_655 yes
C31 H31B O11 0.98 2.49 3.417(4) 157.4 2_566 yes
C35 H35C O1 0.98 2.44 3.365(8) 156.3 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
C1 C2 C3 C4 0.1(6) . . . . ?
C1 C2 C3 S3 178.7(3) . . . . ?
C2 C1 N1 C5 -1.5(7) . . . . ?
C2 C1 N1 Cu1 -179.4(4) . . . . ?
C2 C3 C4 C5 -1.6(5) . . . . ?
C2 C3 S3 C6 167.7(3) . . . . ?
C3 C4 C5 N1 1.7(6) . . . . ?
C4 C3 S3 C6 -13.8(3) . . . . ?
C4 C5 N1 C1 -0.1(7) . . . . ?
C4 C5 N1 Cu1 178.0(3) . . . . ?
C7 C8 C9 N2 -1.6(5) . . . . ?
C7 C10 C11 N2 -1.7(5) . . . . ?
C8 C7 C10 C11 1.3(4) . . . . ?
C8 C7 S4 C6 -14.9(3) . . . . ?
C8 C9 N2 C11 1.3(4) . . . . ?
C8 C9 N2 Cu2 -179.1(2) . . . . ?
C10 C7 C8 C9 0.2(4) . . . . ?
C10 C7 S4 C6 167.0(2) . . . . ?
C10 C11 N2 C9 0.4(4) . . . . ?
C10 C11 N2 Cu2 -179.2(2) . . . . ?
C12 C13 C14 C15 0.6(7) . . . . ?
C12 C13 C14 S1 -177.9(4) . . . . ?
C13 C12 N3 C16 -2.5(8) . . . . ?
C13 C12 N3 Cu1 178.5(4) . . . . ?
C13 C14 C15 C16 -1.2(7) . . . . ?
C13 C14 S1 C17 -165.1(3) . . . . ?
C14 C15 C16 N3 0.0(9) . . . . ?
C15 C14 S1 C17 16.5(4) . . . . ?
C15 C16 N3 C12 1.9(9) . . . . ?
C15 C16 N3 Cu1 -179.2(4) . . . . ?
C18 C19 C21 N4 0.5(4) . . . . ?
C19 C18 C23 C22 0.7(4) . . . . ?
C19 C18 S2 C17 10.6(3) . . . . ?
C19 C21 N4 C22 1.0(4) . . . . ?
C19 C21 N4 Cu3 179.3(2) . . . . ?
C20 C24 C25 C26 -176.1(3) . . . . ?
C20 C24 C29 C28 174.9(3) . . . . ?
C20 C24 C29 O8 -0.5(5) . . . . ?
C23 C18 C19 C21 -1.3(4) . . . . ?
C23 C18 S2 C17 -169.4(2) . . . . ?
C23 C22 N4 C21 -1.7(4) . . . . ?
C23 C22 N4 Cu3 -179.9(2) . . . . ?
C24 C20 O6 Cu3 178.33(19) . . . . ?
C24 C25 C26 C27 1.4(7) . . . . ?
C24 C29 O8 C30 -75.9(4) . . . . ?
C25 C24 C29 C28 -1.2(5) . . . . ?
C25 C24 C29 O8 -176.5(3) . . . . ?
C25 C26 C27 C28 -1.9(7) . . . . ?
C26 C27 C28 C29 0.8(6) . . . . ?
C27 C28 C29 C24 0.7(6) . . . . ?
C27 C28 C29 O8 176.2(3) . . . . ?
C28 C29 O8 C30 108.6(3) . . . . ?
C29 C24 C25 C26 0.1(5) . . . . ?
C31 C30 O8 C29 166.9(2) . . . . ?
C33 C32 O1 Cu1 -174.6(5) . . . . ?
C33 C32 O2 Cu1 175.0(6) . . . . ?
C35 C34 O3 Cu1 -6.4(8) . . . 2_666 ?
C35 C34 O3 Cu1 178.0(4) . . . . ?
C37 C36 O10 Cu2 -176.2(2) . . . . ?
C37 C36 O11 Cu2 177.2(3) . . . . ?
N1 C1 C2 C3 1.5(7) . . . . ?
N3 C12 C13 C14 1.3(8) . . . . ?
N4 C22 C23 C18 0.9(5) . . . . ?
O1 C32 O2 Cu1 -1.4(5) . . . . ?
O2 C32 O1 Cu1 1.9(7) . . . . ?
O4 C34 O3 Cu1 178.6(3) . . . 2_666 ?
O4 C34 O3 Cu1 3.0(6) . . . . ?
O6 C20 C24 C25 12.3(4) . . . . ?
O6 C20 C24 C29 -163.6(3) . . . . ?
O7 C20 C24 C25 -167.2(3) . . . . ?
O7 C20 C24 C29 16.9(5) . . . . ?
O7 C20 O6 Cu3 -2.2(4) . . . . ?
O9 C30 O8 C29 -14.4(4) . . . . ?
O10 C36 O11 Cu2 -2.4(3) . . . . ?
O11 C36 O10 Cu2 3.4(3) . . . . ?
S1 C14 C15 C16 177.1(4) . . . . ?
S1 C17 S2 C18 64.9(2) . . . . ?
S2 C17 S1 C14 66.5(2) . . . . ?
S2 C18 C19 C21 178.6(2) . . . . ?
S2 C18 C23 C22 -179.2(2) . . . . ?
S3 C3 C4 C5 179.9(3) . . . . ?
S3 C6 S4 C7 -68.72(18) . . . . ?
S4 C6 S3 C3 -67.07(19) . . . . ?
S4 C7 C8 C9 -177.8(2) . . . . ?
S4 C7 C10 C11 179.5(2) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.127 0.000 0.500 755.0 171.8 '6 CH3CN,4 H2O'
