#------------------------------------------------------------------------------
#$Date: 2026-03-04 12:21:57 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304756 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/04/7720480.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_7720480
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         'C50 H41 Cu2.5 N4 O13 S4, [+ solvents]'
_chemical_formula_sum            'C100 H82 Cu5 N8 O26 S8'
_chemical_formula_weight         2385.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-02-26
_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                90
_cell_angle_beta                 92.494(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.1409(16)
_cell_length_b                   24.162(2)
_cell_length_c                   13.1999(12)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      24.683
_cell_measurement_theta_min      2.287
_cell_volume                     5461.7(8)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1792
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            97133
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.795
_diffrn_reflns_theta_max         24.795
_diffrn_reflns_theta_min         2.161
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1119 before and 0.0765 after correction.
The Ratio of minimum to maximum transmission is 0.7720.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       prism
_exptl_crystal_F_000             2438
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.044
_refine_diff_density_max         1.411
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         9333
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0803
_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)+(0.1298P)²+10.1839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5405
_reflns_number_total             9333
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02303c2.cif
_cod_data_source_block           32069103_a
_cod_original_cell_volume        5461.6(9)
_cod_database_code               7720480
_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   0.950
_shelx_estimated_absorpt_t_min   0.916
_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 O(H) groups, All O(H,H) groups
2. Restrained distances
 C45-C44
 1.47 with sigma of 0.002
3. Rigid body (RIGU) restrains
 O7, Cu2, O11, C44, O12, C45, C50, C49, C48, C47, C46, O13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C17(H17A,H17B)
4.b 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), C20(H20), C21(H21), C22(H22), C26(H26),
  C27(H27), C28(H28), C29(H29), C33(H33), C34(H34), C35(H35), C36(H36),
 C40(H40), C41(H41), C42(H42), C43(H43), C50(H50), C49(H49), C48(H48), C47(H47)
4.c Fitted hexagon refined as free rotating group:
 C45(C50,C49,C48,C47,C46)
4.d X=CH2 refined with riding coordinates:
 O7(H7A,H7B)
4.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O13(H13A)
;
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.3421(5) 0.4952(4) 0.3091(7) 0.055(2) Uani 1 1 d . . . . .
H1 H 0.324971 0.520096 0.359286 0.067 Uiso 1 1 calc R U . . .
C2 C 0.2880(5) 0.4619(3) 0.2607(7) 0.054(2) Uani 1 1 d . . . . .
H2 H 0.235157 0.463439 0.279397 0.065 Uiso 1 1 calc R U . . .
C3 C 0.3092(4) 0.4256(3) 0.1841(6) 0.0468(19) Uani 1 1 d . . . . .
C4 C 0.3874(5) 0.4264(3) 0.1607(6) 0.051(2) Uani 1 1 d . . . . .
H4 H 0.405466 0.403650 0.107844 0.061 Uiso 1 1 calc R U . . .
C5 C 0.4389(5) 0.4605(4) 0.2149(7) 0.057(2) Uani 1 1 d . . . . .
H5 H 0.492264 0.459720 0.198362 0.069 Uiso 1 1 calc R U . . .
C6 C 0.2876(5) 0.3389(3) 0.0480(6) 0.055(2) Uani 1 1 d . . . . .
H6A H 0.248722 0.316927 0.007544 0.066 Uiso 1 1 calc R U . . .
H6B H 0.316269 0.361880 -0.000093 0.066 Uiso 1 1 calc R U . . .
C7 C 0.2993(5) 0.2458(3) 0.1729(6) 0.051(2) Uani 1 1 d . . . . .
C8 C 0.2188(5) 0.2429(3) 0.1723(6) 0.052(2) Uani 1 1 d . . . . .
H8 H 0.187871 0.268879 0.134211 0.062 Uiso 1 1 calc R U . . .
C9 C 0.1830(5) 0.2015(3) 0.2281(6) 0.051(2) Uani 1 1 d . . . . .
H9 H 0.127581 0.200370 0.227716 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3022(5) 0.1664(4) 0.2830(6) 0.053(2) Uani 1 1 d . . . . .
H10 H 0.332045 0.139459 0.319909 0.064 Uiso 1 1 calc R U . . .
C11 C 0.3402(5) 0.2071(3) 0.2327(6) 0.051(2) Uani 1 1 d . . . . .
H11 H 0.395530 0.209058 0.238629 0.061 Uiso 1 1 calc R U . . .
C12 C -0.0239(5) 0.0977(4) 0.6267(7) 0.065(3) Uani 1 1 d . . . . .
H12 H -0.058940 0.107352 0.571765 0.078 Uiso 1 1 calc R U . . .
C13 C -0.0139(5) 0.1343(4) 0.7065(8) 0.069(3) Uani 1 1 d . . . . .
H13 H -0.040639 0.168705 0.704724 0.083 Uiso 1 1 calc R U . . .
C14 C 0.0339(4) 0.1213(4) 0.7873(7) 0.052(2) Uani 1 1 d . . . . .
C15 C 0.0717(5) 0.0713(4) 0.7857(7) 0.053(2) Uani 1 1 d . . . . .
H15 H 0.105242 0.060044 0.841193 0.064 Uiso 1 1 calc R U . . .
C16 C 0.0600(4) 0.0372(3) 0.7012(6) 0.0463(19) Uani 1 1 d . . . . .
H16 H 0.087528 0.003105 0.700075 0.056 Uiso 1 1 calc R U . . .
C17 C 0.1231(5) 0.1488(4) 0.9630(6) 0.056(2) Uani 1 1 d . . . . .
H17A H 0.123923 0.108019 0.969289 0.067 Uiso 1 1 calc R U . . .
H17B H 0.120680 0.164850 1.031882 0.067 Uiso 1 1 calc R U . . .
C18 C 0.2859(5) 0.1383(3) 0.9723(6) 0.0466(19) Uani 1 1 d . . . . .
C19 C 0.2758(5) 0.1044(3) 1.0550(7) 0.054(2) Uani 1 1 d . . . . .
H19 H 0.225326 0.099473 1.080435 0.064 Uiso 1 1 calc R U . . .
C20 C 0.3398(5) 0.0774(3) 1.1008(6) 0.050(2) Uani 1 1 d . . . . .
H20 H 0.331802 0.054272 1.157626 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3620(5) 0.1449(4) 0.9393(7) 0.057(2) Uani 1 1 d . . . . .
H21 H 0.372216 0.168159 0.883352 0.069 Uiso 1 1 calc R U . . .
C22 C 0.4209(5) 0.1169(3) 0.9899(7) 0.053(2) Uani 1 1 d . . . . .
H22 H 0.472373 0.122044 0.967820 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4777(4) 0.6227(3) 0.2353(7) 0.048(2) Uani 1 1 d . . . . .
C24 C 0.4562(5) 0.6743(3) 0.1823(8) 0.059(2) Uani 1 1 d . . . . .
C25 C 0.4855(5) 0.6846(4) 0.0871(9) 0.071(3) Uani 1 1 d . . . . .
C26 C 0.4639(7) 0.7317(5) 0.0319(11) 0.102(4) Uani 1 1 d . . . . .
H26 H 0.482407 0.737052 -0.034170 0.123 Uiso 1 1 calc R U . . .
C27 C 0.4169(9) 0.7696(6) 0.0719(14) 0.143(7) Uani 1 1 d . . . . .
H27 H 0.400960 0.801380 0.033952 0.171 Uiso 1 1 calc R U . . .
C28 C 0.3919(8) 0.7618(5) 0.1698(14) 0.129(6) Uani 1 1 d . . . . .
H28 H 0.361176 0.789707 0.199276 0.154 Uiso 1 1 calc R U . . .
C29 C 0.4107(6) 0.7138(4) 0.2268(10) 0.085(3) Uani 1 1 d . . . . .
H29 H 0.392680 0.708884 0.293272 0.102 Uiso 1 1 calc R U . . .
C30 C 0.6044(5) 0.4488(3) 0.4167(7) 0.053(2) Uani 1 1 d . . . . .
C31 C 0.6723(5) 0.4148(4) 0.3847(7) 0.065(2) Uani 1 1 d . . . . .
C32 C 0.7118(7) 0.3817(5) 0.4537(10) 0.089(3) Uani 1 1 d . . . . .
C33 C 0.7754(9) 0.3507(6) 0.4206(13) 0.128(5) Uani 1 1 d . . . . .
H33 H 0.803171 0.327251 0.467330 0.153 Uiso 1 1 calc R U . . .
C34 C 0.7977(10) 0.3535(7) 0.3243(15) 0.152(8) Uani 1 1 d . . . . .
H34 H 0.841890 0.332812 0.305336 0.183 Uiso 1 1 calc R U . . .
C35 C 0.7594(11) 0.3844(7) 0.2547(13) 0.162(8) Uani 1 1 d . . . . .
H35 H 0.773210 0.383915 0.185730 0.195 Uiso 1 1 calc R U . . .
C36 C 0.6970(7) 0.4184(6) 0.2875(10) 0.110(5) Uani 1 1 d . . . . .
H36 H 0.672302 0.443685 0.241379 0.132 Uiso 1 1 calc R U . . .
C37 C 0.1489(4) 0.0025(3) 0.4756(6) 0.0386(17) Uani 1 1 d . . . . .
C38 C 0.2334(4) -0.0095(3) 0.4772(6) 0.0390(17) Uani 1 1 d . . . . .
C39 C 0.2862(4) 0.0199(3) 0.4195(6) 0.0471(19) Uani 1 1 d . . . . .
C40 C 0.3653(5) 0.0034(3) 0.4260(6) 0.050(2) Uani 1 1 d . . . . .
H40 H 0.402163 0.023008 0.387899 0.060 Uiso 1 1 calc R U . . .
C41 C 0.3898(5) -0.0390(4) 0.4844(8) 0.068(3) Uani 1 1 d . . . . .
H41 H 0.443422 -0.049070 0.485757 0.081 Uiso 1 1 calc R U . . .
C42 C 0.3387(5) -0.0687(4) 0.5433(8) 0.065(3) Uani 1 1 d . . . . .
H42 H 0.356753 -0.098279 0.585518 0.078 Uiso 1 1 calc R U . . .
C43 C 0.2611(4) -0.0536(3) 0.5379(6) 0.051(2) Uani 1 1 d . . . . .
H43 H 0.225130 -0.073707 0.576525 0.061 Uiso 1 1 calc R U . . .
C44 C 0.0561(5) 0.1740(5) 0.4335(12) 0.092(3) Uani 1 1 d D . . . .
C45 C -0.0220(4) 0.1955(4) 0.4540(9) 0.121(4) Uani 1 1 d DG . . . .
C50 C -0.0874(6) 0.1760(4) 0.3993(8) 0.139(5) Uani 1 1 d G . . . .
H50 H -0.081418 0.152671 0.342281 0.167 Uiso 1 1 calc R U . . .
C49 C -0.1617(4) 0.1908(4) 0.4280(10) 0.177(6) Uani 1 1 d G . . . .
H49 H -0.206446 0.177430 0.390553 0.213 Uiso 1 1 calc R U . . .
C48 C -0.1705(4) 0.2250(4) 0.5114(10) 0.170(6) Uani 1 1 d G . . . .
H48 H -0.221276 0.235004 0.530959 0.204 Uiso 1 1 calc R U . . .
C47 C -0.1051(6) 0.2444(4) 0.5661(8) 0.162(5) Uani 1 1 d G . . . .
H47 H -0.111080 0.267817 0.623093 0.194 Uiso 1 1 calc R U . . .
C46 C -0.0308(5) 0.2297(4) 0.5374(8) 0.126(4) Uani 1 1 d G . . . .
Cu1 Cu 0.49951(6) 0.54022(4) 0.36306(8) 0.0521(3) Uani 1 1 d . . . . .
Cu2 Cu 0.17069(6) 0.09975(4) 0.35054(8) 0.0538(3) Uani 1 1 d . . . . .
Cu3 Cu 0.000000 0.000000 0.500000 0.0407(3) Uani 1 2 d S . P . .
N1 N 0.4181(4) 0.4946(3) 0.2893(5) 0.0510(17) Uani 1 1 d . . . . .
N2 N 0.2231(4) 0.1635(3) 0.2817(5) 0.0497(17) Uani 1 1 d . . . . .
N3 N 0.0132(3) 0.0495(3) 0.6232(5) 0.0423(15) Uani 1 1 d . . . . .
N4 N 0.4117(4) 0.0829(3) 1.0680(5) 0.0520(17) Uani 1 1 d . . . . .
O1 O 0.4474(3) 0.6116(2) 0.3208(4) 0.0513(14) Uani 1 1 d . . . . .
O2 O 0.5261(3) 0.5905(2) 0.1980(4) 0.0518(14) Uani 1 1 d . . . . .
O3 O 0.5325(4) 0.6479(3) 0.0405(5) 0.0669(17) Uani 1 1 d . . . . .
H3 H 0.546026 0.622729 0.081472 0.100 Uiso 1 1 calc R U . . .
O4 O 0.5714(3) 0.4787(2) 0.3482(5) 0.0583(15) Uani 1 1 d . . . . .
O5 O 0.5838(3) 0.4454(2) 0.5051(5) 0.0603(15) Uani 1 1 d . . . . .
O6 O 0.6933(5) 0.3743(3) 0.5518(6) 0.097(3) Uani 1 1 d . . . . .
H6 H 0.650880 0.390346 0.562066 0.145 Uiso 1 1 calc R U . . .
O7 O 0.1151(9) 0.0673(5) 0.1910(8) 0.178(5) Uani 1 1 d . . . . .
H7A H 0.143156 0.041727 0.151678 0.267 Uiso 1 1 calc R U . . .
H7B H 0.065186 0.080000 0.167251 0.267 Uiso 1 1 calc R U . . .
O8 O 0.1196(3) 0.0426(2) 0.4242(4) 0.0432(12) Uani 1 1 d . . . . .
O9 O 0.1054(3) -0.0281(2) 0.5255(4) 0.0408(12) Uani 1 1 d . . . . .
O10 O 0.2682(3) 0.0630(2) 0.3628(4) 0.0504(14) Uani 1 1 d . . . . .
O11 O 0.0635(4) 0.1407(3) 0.3522(7) 0.100(2) Uani 1 1 d . . . . .
O12 O 0.1130(5) 0.1883(4) 0.4869(8) 0.122(3) Uani 1 1 d . . . . .
O13 O 0.0314(7) 0.2521(6) 0.5909(12) 0.173(4) Uani 1 1 d . . . . .
H13A H 0.072699 0.244854 0.561507 0.259 Uiso 1 1 calc R U . . .
S1 S 0.23566(12) 0.38445(8) 0.12851(17) 0.0504(5) Uani 1 1 d . . . . .
S2 S 0.35586(15) 0.29164(9) 0.1080(2) 0.0670(7) Uani 1 1 d . . . . .
S3 S 0.03944(14) 0.17005(11) 0.8867(2) 0.0716(7) Uani 1 1 d . . . . .
S4 S 0.21050(13) 0.17234(10) 0.90433(17) 0.0583(6) 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(8) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.1(8) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 S1 117.2(6) . . ?
C4 C3 C2 115.8(7) . . ?
C4 C3 S1 127.0(6) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(8) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 117.9 . . ?
N1 C5 C4 124.1(8) . . ?
N1 C5 H5 117.9 . . ?
H6A C6 H6B 107.2 . . ?
S1 C6 H6A 108.0 . . ?
S1 C6 H6B 108.0 . . ?
S2 C6 H6A 108.0 . . ?
S2 C6 H6B 108.0 . . ?
S2 C6 S1 117.4(5) . . ?
C8 C7 C11 116.6(8) . . ?
C8 C7 S2 127.7(7) . . ?
C11 C7 S2 115.7(6) . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.5(8) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 118.5 . . ?
N2 C9 C8 123.0(8) . . ?
N2 C9 H9 118.5 . . ?
C11 C10 H10 119.1 . . ?
N2 C10 H10 119.1 . . ?
N2 C10 C11 121.9(8) . . ?
C7 C11 H11 119.3 . . ?
C10 C11 C7 121.3(8) . . ?
C10 C11 H11 119.3 . . ?
C13 C12 H12 118.5 . . ?
N3 C12 H12 118.5 . . ?
N3 C12 C13 122.9(8) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(8) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 117.5(8) . . ?
C13 C14 S3 116.3(7) . . ?
C15 C14 S3 126.2(7) . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.7(8) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 118.1 . . ?
N3 C16 C15 123.9(8) . . ?
N3 C16 H16 118.1 . . ?
H17A C17 H17B 108.3 . . ?
S3 C17 H17A 109.9 . . ?
S3 C17 H17B 109.9 . . ?
S3 C17 S4 109.1(5) . . ?
S4 C17 H17A 109.9 . . ?
S4 C17 H17B 109.9 . . ?
C19 C18 C21 117.6(7) . . ?
C19 C18 S4 124.8(6) . . ?
C21 C18 S4 117.6(6) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.9(8) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 118.8 . . ?
N4 C20 C19 122.4(8) . . ?
N4 C20 H20 118.8 . . ?
C18 C21 H21 121.0 . . ?
C22 C21 C18 117.9(8) . . ?
C22 C21 H21 121.0 . . ?
C21 C22 H22 117.5 . . ?
N4 C22 C21 125.1(8) . . ?
N4 C22 H22 117.5 . . ?
O1 C23 C24 119.4(8) . . ?
O2 C23 C24 119.8(8) . . ?
O2 C23 O1 120.8(8) . . ?
C25 C24 C23 119.2(8) . . ?
C29 C24 C23 121.2(9) . . ?
C29 C24 C25 119.5(9) . . ?
C26 C25 C24 121.2(9) . . ?
O3 C25 C24 122.2(8) . . ?
O3 C25 C26 116.4(10) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(12) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.1(13) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 118.8 . . ?
C27 C28 C29 122.3(11) . . ?
C29 C28 H28 118.8 . . ?
C24 C29 C28 117.4(11) . . ?
C24 C29 H29 121.3 . . ?
C28 C29 H29 121.3 . . ?
O4 C30 C31 116.0(8) . . ?
O5 C30 C31 119.1(8) . . ?
O5 C30 O4 124.9(8) . . ?
C32 C31 C30 120.0(9) . . ?
C32 C31 C36 119.7(10) . . ?
C36 C31 C30 120.3(9) . . ?
C31 C32 C33 118.1(12) . . ?
O6 C32 C31 125.6(10) . . ?
O6 C32 C33 116.3(12) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.5(14) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.9(13) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 121.2 . . ?
C34 C35 C36 117.6(13) . . ?
C36 C35 H35 121.2 . . ?
C31 C36 C35 120.9(12) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
O8 C37 C38 121.4(7) . . ?
O9 C37 C38 118.8(6) . . ?
O9 C37 O8 119.8(6) . . ?
C39 C38 C37 123.3(7) . . ?
C39 C38 C43 119.0(7) . . ?
C43 C38 C37 117.7(7) . . ?
C38 C39 C40 117.8(7) . . ?
O10 C39 C38 124.8(7) . . ?
O10 C39 C40 117.4(7) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 C39 121.8(8) . . ?
C41 C40 H40 119.1 . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.7(8) . . ?
C42 C41 H41 119.1 . . ?
C41 C42 H42 121.2 . . ?
C43 C42 C41 117.6(8) . . ?
C43 C42 H42 121.2 . . ?
C38 C43 H43 118.9 . . ?
C42 C43 C38 122.1(8) . . ?
C42 C43 H43 118.9 . . ?
O11 C44 C45 118.2(12) . . ?
O12 C44 C45 120.0(13) . . ?
O12 C44 O11 121.7(8) . . ?
C50 C45 C44 120.3(10) . . ?
C50 C45 C46 120.0 . . ?
C46 C45 C44 119.1(10) . . ?
C45 C50 H50 120.0 . . ?
C45 C50 C49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C46 C45 120.0 . . ?
O13 C46 C45 122.4(10) . . ?
O13 C46 C47 117.5(10) . . ?
N1 Cu1 N4 175.5(3) . 2_656 ?
N1 Cu1 O1 92.6(2) . . ?
N1 Cu1 O2 89.6(2) . . ?
N1 Cu1 O5 90.5(2) . 3_666 ?
N4 Cu1 O2 89.0(2) 2_656 . ?
N4 Cu1 O5 93.5(3) 2_656 3_666 ?
O1 Cu1 N4 90.3(2) . 2_656 ?
O1 Cu1 O2 56.5(2) . . ?
O1 Cu1 O5 78.4(2) . 3_666 ?
O4 Cu1 N1 87.8(3) . . ?
O4 Cu1 N4 88.1(3) . 2_656 ?
O4 Cu1 O1 154.6(2) . . ?
O4 Cu1 O2 98.1(2) . . ?
O4 Cu1 O5 127.0(2) . 3_666 ?
O5 Cu1 O2 134.9(2) 3_666 . ?
N2 Cu2 O7 91.2(3) . . ?
N2 Cu2 O11 93.0(3) . . ?
O8 Cu2 N2 175.8(3) . . ?
O8 Cu2 O7 92.1(3) . . ?
O8 Cu2 O11 85.1(2) . . ?
O10 Cu2 N2 89.3(3) . . ?
O10 Cu2 O7 103.6(4) . . ?
O10 Cu2 O8 92.3(2) . . ?
O10 Cu2 O11 174.5(3) . . ?
O11 Cu2 O7 81.3(5) . . ?
N3 Cu3 N3 180.0 3_556 . ?
N3 Cu3 O8 89.3(2) 3_556 . ?
N3 Cu3 O8 90.7(2) . . ?
O9 Cu3 N3 90.2(2) 3_556 . ?
O9 Cu3 N3 90.2(2) . 3_556 ?
O9 Cu3 N3 89.8(2) . . ?
O9 Cu3 N3 89.8(2) 3_556 3_556 ?
O9 Cu3 O8 56.64(18) . . ?
O9 Cu3 O8 123.36(18) 3_556 . ?
O9 Cu3 O9 180.0(3) 3_556 . ?
C1 N1 C5 116.2(7) . . ?
C1 N1 Cu1 124.3(6) . . ?
C5 N1 Cu1 119.6(6) . . ?
C9 N2 C10 117.6(7) . . ?
C9 N2 Cu2 122.3(5) . . ?
C10 N2 Cu2 119.9(6) . . ?
C12 N3 Cu3 120.6(6) . . ?
C16 N3 C12 116.7(7) . . ?
C16 N3 Cu3 122.7(5) . . ?
C20 N4 C22 117.1(7) . . ?
C20 N4 Cu1 119.5(6) . 2_646 ?
C22 N4 Cu1 123.4(6) . 2_646 ?
C23 O1 Cu1 103.3(5) . . ?
C23 O2 Cu1 79.3(5) . . ?
C25 O3 H3 109.5 . . ?
C30 O4 Cu1 128.8(6) . . ?
C30 O5 Cu1 155.1(6) . 3_666 ?
C32 O6 H6 109.5 . . ?
Cu2 O7 H7A 120.0 . . ?
Cu2 O7 H7B 120.0 . . ?
H7A O7 H7B 120.0 . . ?
C37 O8 Cu2 129.6(5) . . ?
C37 O8 Cu3 77.8(4) . . ?
Cu2 O8 Cu3 152.2(3) . . ?
C37 O9 Cu3 105.8(4) . . ?
C39 O10 Cu2 127.3(5) . . ?
C44 O11 Cu2 113.8(6) . . ?
C46 O13 H13A 109.5 . . ?
C3 S1 C6 103.4(4) . . ?
C7 S2 C6 105.0(4) . . ?
C14 S3 C17 104.1(4) . . ?
C18 S4 C17 103.9(4) . . ?
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 1.365(11) . ?
C1 N1 1.340(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(11) . ?
C3 C4 1.390(11) . ?
C3 S1 1.742(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(11) . ?
C5 H5 0.9500 . ?
C5 N1 1.342(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 S1 1.794(9) . ?
C6 S2 1.794(9) . ?
C7 C8 1.383(12) . ?
C7 C11 1.391(12) . ?
C7 S2 1.724(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(11) . ?
C9 H9 0.9500 . ?
C9 N2 1.332(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.367(11) . ?
C10 N2 1.356(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.381(12) . ?
C12 N3 1.328(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.354(12) . ?
C14 C15 1.372(11) . ?
C14 S3 1.763(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(11) . ?
C16 H16 0.9500 . ?
C16 N3 1.312(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 S3 1.791(8) . ?
C17 S4 1.808(9) . ?
C18 C19 1.381(11) . ?
C18 C21 1.402(11) . ?
C18 S4 1.747(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(11) . ?
C20 H20 0.9500 . ?
C20 N4 1.331(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.367(11) . ?
C22 H22 0.9500 . ?
C22 N4 1.332(10) . ?
C23 C24 1.469(12) . ?
C23 O1 1.291(10) . ?
C23 O2 1.253(9) . ?
C24 C25 1.396(13) . ?
C24 C29 1.380(12) . ?
C25 C26 1.393(14) . ?
C25 O3 1.362(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.343(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.39(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.412(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.499(12) . ?
C30 O4 1.271(10) . ?
C30 O5 1.237(10) . ?
C31 C32 1.369(15) . ?
C31 C36 1.371(14) . ?
C32 C33 1.408(16) . ?
C32 O6 1.357(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.345(19) . ?
C34 H34 0.9500 . ?
C34 C35 1.33(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.431(17) . ?
C36 H36 0.9500 . ?
C37 C38 1.476(10) . ?
C37 O8 1.273(8) . ?
C37 O9 1.257(8) . ?
C38 C39 1.402(11) . ?
C38 C43 1.403(10) . ?
C39 C40 1.412(10) . ?
C39 O10 1.311(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.338(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.379(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.473(2) . ?
C44 O11 1.351(15) . ?
C44 O12 1.227(15) . ?
C45 C50 1.3900 . ?
C45 C46 1.3900 . ?
C50 H50 0.9500 . ?
C50 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C46 1.3900 . ?
C46 O13 1.365(14) . ?
Cu1 N1 1.998(7) . ?
Cu1 N4 2.021(7) 2_656 ?
Cu1 O1 2.010(5) . ?
Cu1 O2 2.553(6) . ?
Cu1 O4 1.946(6) . ?
Cu1 O5 2.324(6) 3_666 ?
Cu2 N2 2.019(6) . ?
Cu2 O7 2.405(11) . ?
Cu2 O8 1.923(5) . ?
Cu2 O10 1.894(5) . ?
Cu2 O11 2.089(8) . ?
Cu3 N3 2.023(6) . ?
Cu3 N3 2.023(6) 3_556 ?
Cu3 O8 2.537(5) . ?
Cu3 O9 1.945(5) . ?
Cu3 O9 1.945(5) 3_556 ?
O3 H3 0.8400 . ?
O6 H6 0.8400 . ?
O7 H7A 0.9500 . ?
O7 H7B 0.9500 . ?
O13 H13A 0.8400 . ?
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
C1 H1 O5 0.95 2.47 3.069(11) 120.9 3_666 yes
C4 H4 O3 0.95 2.59 3.533(10) 172.5 3_665 yes
C4 H4 S2 0.95 2.84 3.368(8) 116.3 . yes
C6 H6A O12 0.99 2.33 3.136(13) 137.5 4_565 yes
C8 H8 O12 0.95 2.51 3.413(14) 159.6 4_565 yes
C8 H8 S1 0.95 2.91 3.482(8) 119.7 . yes
C9 H9 O11 0.95 2.48 3.054(11) 119.0 . yes
C9 H9 O13 0.95 2.65 3.298(16) 125.7 4_565 yes
C10 H10 O10 0.95 2.23 2.784(10) 116.1 . yes
C12 H12 O9 0.95 2.42 2.926(10) 113.1 3_556 yes
C16 H16 O9 0.95 2.46 2.938(9) 111.3 . yes
C17 H17B O13 0.99 2.66 3.357(16) 127.7 4_566 yes
C19 H19 O7 0.95 2.56 3.471(16) 161.3 1_556 yes
C40 H40 O2 0.95 2.36 3.291(10) 165.8 2_645 yes
O3 H3 O2 0.84 1.77 2.506(8) 145.1 . yes
O6 H6 O5 0.84 1.89 2.599(10) 140.9 . yes
O13 H13A O12 0.84 1.84 2.526(17) 138.3 . 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 -0.7(12) . . . . ?
C1 C2 C3 S1 179.3(7) . . . . ?
C2 C1 N1 C5 2.7(13) . . . . ?
C2 C1 N1 Cu1 -177.0(7) . . . . ?
C2 C3 C4 C5 2.1(12) . . . . ?
C2 C3 S1 C6 -173.1(6) . . . . ?
C3 C4 C5 N1 -1.3(13) . . . . ?
C4 C3 S1 C6 7.0(8) . . . . ?
C4 C5 N1 C1 -1.1(12) . . . . ?
C4 C5 N1 Cu1 178.6(7) . . . . ?
C7 C8 C9 N2 -0.9(12) . . . . ?
C8 C7 C11 C10 3.9(12) . . . . ?
C8 C7 S2 C6 5.0(9) . . . . ?
C8 C9 N2 C10 1.3(12) . . . . ?
C8 C9 N2 Cu2 -173.9(6) . . . . ?
C11 C7 C8 C9 -1.6(12) . . . . ?
C11 C7 S2 C6 -175.2(6) . . . . ?
C11 C10 N2 C9 0.9(12) . . . . ?
C11 C10 N2 Cu2 176.3(6) . . . . ?
C12 C13 C14 C15 0.6(14) . . . . ?
C12 C13 C14 S3 -177.8(8) . . . . ?
C13 C12 N3 C16 1.2(14) . . . . ?
C13 C12 N3 Cu3 -176.6(8) . . . . ?
C13 C14 C15 C16 1.0(13) . . . . ?
C13 C14 S3 C17 -166.1(8) . . . . ?
C14 C15 C16 N3 -1.6(12) . . . . ?
C15 C14 S3 C17 15.7(9) . . . . ?
C15 C16 N3 C12 0.5(12) . . . . ?
C15 C16 N3 Cu3 178.2(6) . . . . ?
C18 C19 C20 N4 -0.1(13) . . . . ?
C18 C21 C22 N4 1.0(14) . . . . ?
C19 C18 C21 C22 0.9(12) . . . . ?
C19 C18 S4 C17 -3.3(8) . . . . ?
C19 C20 N4 C22 1.8(12) . . . . ?
C19 C20 N4 Cu1 -178.2(6) . . . 2_646 ?
C21 C18 C19 C20 -1.3(12) . . . . ?
C21 C18 S4 C17 175.3(7) . . . . ?
C21 C22 N4 C20 -2.3(13) . . . . ?
C21 C22 N4 Cu1 177.6(7) . . . 2_646 ?
C23 C24 C25 C26 177.0(10) . . . . ?
C23 C24 C25 O3 1.1(14) . . . . ?
C23 C24 C29 C28 -179.1(10) . . . . ?
C24 C23 O1 Cu1 -177.1(6) . . . . ?
C24 C23 O2 Cu1 177.5(7) . . . . ?
C24 C25 C26 C27 3(2) . . . . ?
C25 C24 C29 C28 3.9(17) . . . . ?
C25 C26 C27 C28 2(3) . . . . ?
C26 C27 C28 C29 -4(3) . . . . ?
C27 C28 C29 C24 1(2) . . . . ?
C29 C24 C25 C26 -6.0(16) . . . . ?
C29 C24 C25 O3 178.1(10) . . . . ?
C30 C31 C32 C33 -179.7(11) . . . . ?
C30 C31 C32 O6 2.9(18) . . . . ?
C30 C31 C36 C35 -177.2(14) . . . . ?
C31 C30 O4 Cu1 -164.3(6) . . . . ?
C31 C30 O5 Cu1 -168.2(10) . . . 3_666 ?
C31 C32 C33 C34 0(2) . . . . ?
C32 C31 C36 C35 5(2) . . . . ?
C32 C33 C34 C35 -2(3) . . . . ?
C33 C34 C35 C36 5(3) . . . . ?
C34 C35 C36 C31 -7(3) . . . . ?
C36 C31 C32 C33 -2.2(19) . . . . ?
C36 C31 C32 O6 -179.6(13) . . . . ?
C37 C38 C39 C40 -178.6(7) . . . . ?
C37 C38 C39 O10 4.2(12) . . . . ?
C37 C38 C43 C42 178.9(8) . . . . ?
C38 C37 O8 Cu2 -6.6(10) . . . . ?
C38 C37 O8 Cu3 178.5(7) . . . . ?
C38 C37 O9 Cu3 -178.3(5) . . . . ?
C38 C39 C40 C41 0.5(12) . . . . ?
C38 C39 O10 Cu2 4.7(11) . . . . ?
C39 C38 C43 C42 0.5(13) . . . . ?
C39 C40 C41 C42 -1.0(15) . . . . ?
C40 C39 O10 Cu2 -172.5(5) . . . . ?
C40 C41 C42 C43 1.3(15) . . . . ?
C41 C42 C43 C38 -1.0(14) . . . . ?
C43 C38 C39 C40 -0.2(11) . . . . ?
C43 C38 C39 O10 -177.4(7) . . . . ?
C44 C45 C50 C49 171.3(9) . . . . ?
C44 C45 C46 C47 -171.4(8) . . . . ?
C44 C45 C46 O13 11.8(12) . . . . ?
C45 C44 O11 Cu2 -167.2(6) . . . . ?
C45 C50 C49 C48 0.0 . . . . ?
C50 C45 C46 C47 0.0 . . . . ?
C50 C45 C46 O13 -176.8(11) . . . . ?
C50 C49 C48 C47 0.0 . . . . ?
C49 C48 C47 C46 0.0 . . . . ?
C48 C47 C46 C45 0.0 . . . . ?
C48 C47 C46 O13 177.0(11) . . . . ?
C46 C45 C50 C49 0.0 . . . . ?
N1 C1 C2 C3 -1.8(14) . . . . ?
N2 C10 C11 C7 -3.6(13) . . . . ?
N2 Cu2 O10 C39 166.0(6) . . . . ?
N3 C12 C13 C14 -1.8(16) . . . . ?
O1 C23 C24 C25 -176.2(8) . . . . ?
O1 C23 C24 C29 6.8(13) . . . . ?
O1 C23 O2 Cu1 -1.4(6) . . . . ?
O2 C23 C24 C25 4.9(12) . . . . ?
O2 C23 C24 C29 -172.1(9) . . . . ?
O2 C23 O1 Cu1 1.8(8) . . . . ?
O3 C25 C26 C27 179.3(13) . . . . ?
O4 C30 C31 C32 179.5(9) . . . . ?
O4 C30 C31 C36 2.0(15) . . . . ?
O4 C30 O5 Cu1 10.5(19) . . . 3_666 ?
O5 C30 C31 C32 -1.7(14) . . . . ?
O5 C30 C31 C36 -179.2(11) . . . . ?
O5 C30 O4 Cu1 16.9(12) . . . . ?
O6 C32 C33 C34 178.1(16) . . . . ?
O7 Cu2 O10 C39 -102.9(7) . . . . ?
O8 C37 C38 C39 -3.3(11) . . . . ?
O8 C37 C38 C43 178.3(7) . . . . ?
O8 C37 O9 Cu3 1.1(8) . . . . ?
O8 Cu2 O10 C39 -10.1(6) . . . . ?
O9 C37 C38 C39 176.1(7) . . . . ?
O9 C37 C38 C43 -2.3(10) . . . . ?
O9 C37 O8 Cu2 174.1(5) . . . . ?
O9 C37 O8 Cu3 -0.8(6) . . . . ?
O10 C39 C40 C41 177.9(8) . . . . ?
O11 C44 C45 C50 8.5(12) . . . . ?
O11 C44 C45 C46 179.8(7) . . . . ?
O12 C44 C45 C50 -174.6(9) . . . . ?
O12 C44 C45 C46 -3.3(13) . . . . ?
O12 C44 O11 Cu2 16.0(13) . . . . ?
S1 C3 C4 C5 -177.9(7) . . . . ?
S1 C6 S2 C7 67.8(6) . . . . ?
S2 C6 S1 C3 64.2(5) . . . . ?
S2 C7 C8 C9 178.2(6) . . . . ?
S2 C7 C11 C10 -176.0(7) . . . . ?
S3 C14 C15 C16 179.2(6) . . . . ?
S3 C17 S4 C18 -169.3(4) . . . . ?
S4 C17 S3 C14 79.3(5) . . . . ?
S4 C18 C19 C20 177.3(6) . . . . ?
S4 C18 C21 C22 -177.8(7) . . . . ?
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 0.000 0.000 0.000 381.5 56.5 '2 ?'
2 0.000 0.500 0.500 381.5 56.5 '2 ?'
