#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:28:35 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301030 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/38/7063801.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_7063801
loop_
_publ_author_name
'Podjed, Nina'
'Uranjek, Zarja'
'Cerc Korošec, Romana'
'Hrast Rambaher, Martina'
'Golob, Majda'
'Modec, Barbara'
_publ_section_title
;
 On zinc(ii) coordination chemistry with furosemide: a journey from a
 mononuclear complex to a coordination polymer
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9113
_journal_page_last               9122
_journal_paper_doi               10.1039/D5NJ01438G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C64 H44 Cl2 N8 O18 S2 Zn3, 2(C H4 O)'
_chemical_formula_sum            'C66 H52 Cl2 N8 O20 S2 Zn3'
_chemical_formula_weight         1608.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-01-30 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.7000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0265(2)
_cell_length_b                   9.30170(10)
_cell_length_c                   34.3660(3)
_cell_measurement_reflns_used    18204
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.8570
_cell_measurement_theta_min      4.1920
_cell_volume                     6707.37(11)
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  33.00   1.00    1.00    --  -41.76  32.00-171.00  100
  2  ω   -117.00 -44.00   1.00    1.00    --  -41.76 -32.00  29.00   73
  3  ω     69.00 114.00   1.00    1.00    --   41.76  32.00-171.00   45
  4  ω     36.00  64.00   1.00    2.00    --  108.63 -32.00  29.00   28
  5  ω     73.00 111.00   1.00    2.00    --  108.63 -32.00  29.00   38
  6  ω     90.00 176.00   1.00    2.00    --  108.63  32.00-171.00   86
  7  ω    -43.00  -8.00   1.00    1.00    --  -41.76 125.00 -90.00   35
  8  ω    -86.00  -8.00   1.00    1.00    --  -41.76 125.00-150.00   78
  9  ω     47.00  72.00   1.00    1.00    --   41.76-125.00-180.00   25
 10  ω     33.00  85.00   1.00    1.00    --   41.76-125.00  60.00   52
 11  ω     -7.00  18.00   1.00    1.00    --   41.76 -32.00  29.00   25
 12  ω     51.00  77.00   1.00    2.00    --  108.63-125.00-120.00   26
 13  ω    119.00 148.00   1.00    2.00    --  108.63  77.00  30.00   29
 14  ω     57.00 106.00   1.00    2.00    --  108.63 -94.00  60.00   49
 15  ω    121.00 178.00   1.00    2.00    --  108.63  77.00  60.00   57
 16  ω    114.00 140.00   1.00    2.00    --  108.63 125.00 120.00   26
 17  ω    143.00 178.00   1.00    2.00    --  108.63 125.00-120.00   35
 18  ω     48.00 113.00   1.00    2.00    --  108.63-125.00   0.00   65
 19  ω     37.00 131.00   1.00    2.00    --  108.63 -45.00 -60.00   94
 20  ω     87.00 112.00   1.00    2.00    --  108.63-125.00  60.00   25
 21  ω     87.00 112.00   1.00    2.00    --  108.63-125.00 -90.00   25
 22  ω     37.00  63.00   1.00    2.00    --  108.63-125.00 -90.00   26
 23  ω     87.00 113.00   1.00    2.00    --  108.63-125.00-120.00   26
 24  ω     84.00 177.00   1.00    2.00    --  108.63  45.00 120.00   93
 25  ω     45.00 118.00   1.00    2.00    --  108.63 -61.00 120.00   73
 26  ω     81.00 106.00   1.00    2.00    --  108.63 -94.00 -30.00   25
 27  ω     28.00  81.00   1.00    2.00    --  108.63 -94.00 -90.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0086990000
_diffrn_orient_matrix_UB_12      -0.1632022000
_diffrn_orient_matrix_UB_13      -0.0059154000
_diffrn_orient_matrix_UB_21      -0.0656572000
_diffrn_orient_matrix_UB_22      0.0084500000
_diffrn_orient_matrix_UB_23      0.0173351000
_diffrn_orient_matrix_UB_31      -0.0316819000
_diffrn_orient_matrix_UB_32      0.0271531000
_diffrn_orient_matrix_UB_33      -0.0410068000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            25467
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.787
_diffrn_reflns_theta_min         2.577
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.263
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         6803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0488P)²+6.4242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6471
_reflns_number_total             6803
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj01438g2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7063799--7063801.cif.'
_cod_database_code               7063801
_shelx_shelxl_version_number     2018/3
_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_max   0.441
_shelx_estimated_absorpt_t_min   0.355
_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
2.a Secondary CH2 refined with riding coordinates:
 C10A(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C12A(H12A), C13A(H13A), C14A(H14A), C15(H15), C21(H21), C22(H22),
 C23(H23), C24(H24), C26(H26), C27(H27), C31(H31), C32(H32), C33(H33), C34(H34),
  C36(H36), C37(H37)
2.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.651
_oxdiff_exptl_absorpt_empirical_full_min 0.637
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
Zn1 Zn 0.30990(2) 0.06460(2) 0.44820(2) 0.01390(7) Uani 1 1 d . . . . .
Zn2 Zn 0.250000 0.55596(3) 0.500000 0.01576(8) Uani 1 2 d S T P . .
Cl1 Cl 0.48384(2) 0.35201(5) 0.24566(2) 0.02631(10) Uani 1 1 d . . . . .
S1 S 0.50679(2) 0.47417(4) 0.33639(2) 0.01990(10) Uani 1 1 d . . . . .
O1 O 0.37002(6) 0.12428(14) 0.40990(3) 0.0223(2) Uani 1 1 d . . . . .
O2 O 0.28564(6) 0.26377(13) 0.46593(4) 0.0228(3) Uani 1 1 d . . . . .
O3 O 0.32671(6) 0.67394(13) 0.49958(4) 0.0224(2) Uani 1 1 d . . . . .
O11 O 0.34332(7) -0.07030(14) 0.37547(4) 0.0313(3) Uani 1 1 d . . . . .
O12 O 0.23475(8) -0.0252(2) 0.26426(6) 0.0507(4) Uani 1 1 d . . . . .
O13 O 0.51583(8) 0.47069(15) 0.37811(4) 0.0317(3) Uani 1 1 d . . . . .
O14 O 0.56161(6) 0.48500(14) 0.31375(4) 0.0252(3) Uani 1 1 d . . . . .
O22 O 0.21877(6) 0.44676(12) 0.45446(3) 0.0212(3) Uani 1 1 d . . . . .
O33 O 0.29129(6) 0.85940(13) 0.46312(3) 0.0201(2) Uani 1 1 d . . . . .
N1 N 0.36442(8) -0.06945(17) 0.29932(5) 0.0243(3) Uani 1 1 d . . . . .
H1 H 0.3443(13) -0.102(3) 0.3183(8) 0.036(7) Uiso 1 1 d . . . . .
N2 N 0.21798(6) 0.09773(15) 0.41551(4) 0.0156(3) Uani 1 1 d . . . . .
N3 N 0.37863(6) 1.03214(15) 0.49789(4) 0.0154(3) Uani 1 1 d . . . . .
N11 N 0.46304(9) 0.61146(18) 0.32516(6) 0.0316(4) Uani 1 1 d . . . . .
H11A H 0.4539(15) 0.619(3) 0.3002(9) 0.050(8) Uiso 1 1 d . . . . .
H11B H 0.4318(16) 0.617(3) 0.3388(9) 0.055(9) Uiso 1 1 d . . . . .
C10 C 0.36925(8) 0.04955(18) 0.37886(5) 0.0186(3) Uani 1 1 d . . . . .
C10A C 0.34168(9) -0.1165(2) 0.26030(5) 0.0258(4) Uani 1 1 d . . . . .
H10A H 0.327831 -0.218047 0.261609 0.031 Uiso 1 1 calc R U . . .
H10B H 0.377425 -0.112037 0.242949 0.031 Uiso 1 1 calc R U . . .
C11 C 0.40099(7) 0.11521(18) 0.34540(5) 0.0165(3) Uani 1 1 d . . . . .
C11A C 0.28793(9) -0.0287(2) 0.24308(6) 0.0314(4) Uani 1 1 d . . . . .
C12 C 0.43555(7) 0.24127(17) 0.35228(4) 0.0159(3) Uani 1 1 d . . . . .
H12 H 0.439948 0.277661 0.378147 0.019 Uiso 1 1 calc R U . . .
C12A C 0.27925(14) 0.0521(3) 0.21097(7) 0.0482(6) Uani 1 1 d . . . . .
H12A H 0.308740 0.068024 0.191602 0.058 Uiso 1 1 calc R U . . .
C13 C 0.46390(8) 0.31631(17) 0.32303(4) 0.0162(3) Uani 1 1 d . . . . .
C13A C 0.21604(15) 0.1097(4) 0.21192(9) 0.0651(9) Uani 1 1 d . . . . .
H13A H 0.195297 0.171021 0.192976 0.078 Uiso 1 1 calc R U . . .
C14 C 0.45469(7) 0.26162(18) 0.28506(4) 0.0171(3) Uani 1 1 d . . . . .
C14A C 0.19207(14) 0.0616(4) 0.24405(10) 0.0647(9) Uani 1 1 d . . . . .
H14A H 0.150804 0.084358 0.251988 0.078 Uiso 1 1 calc R U . . .
C15 C 0.42156(8) 0.13670(18) 0.27687(5) 0.0180(3) Uani 1 1 d . . . . .
H15 H 0.416573 0.103192 0.250736 0.022 Uiso 1 1 calc R U . . .
C16 C 0.39477(8) 0.05737(17) 0.30696(5) 0.0174(3) Uani 1 1 d . . . . .
C20 C 0.18362(8) 0.01010(18) 0.38965(5) 0.0168(3) Uani 1 1 d . . . . .
C21 C 0.20180(9) -0.13506(19) 0.38542(5) 0.0243(4) Uani 1 1 d . . . . .
H21 H 0.236759 -0.173099 0.401040 0.029 Uiso 1 1 calc R U . . .
C22 C 0.16886(10) -0.2205(2) 0.35875(6) 0.0315(4) Uani 1 1 d . . . . .
H22 H 0.181533 -0.317701 0.355767 0.038 Uiso 1 1 calc R U . . .
C23 C 0.11639(10) -0.1666(2) 0.33561(6) 0.0315(4) Uani 1 1 d . . . . .
H23 H 0.094917 -0.226683 0.316654 0.038 Uiso 1 1 calc R U . . .
C24 C 0.09639(10) -0.0292(2) 0.34031(6) 0.0295(4) Uani 1 1 d . . . . .
H24 H 0.059747 0.004676 0.325455 0.035 Uiso 1 1 calc R U . . .
C25 C 0.12962(9) 0.06413(19) 0.36713(5) 0.0219(3) Uani 1 1 d . . . . .
C26 C 0.11120(9) 0.2076(2) 0.37246(5) 0.0274(4) Uani 1 1 d . . . . .
H26 H 0.075091 0.245387 0.357863 0.033 Uiso 1 1 calc R U . . .
C27 C 0.14525(9) 0.29260(19) 0.39863(5) 0.0230(3) Uani 1 1 d . . . . .
H27 H 0.133300 0.389671 0.402696 0.028 Uiso 1 1 calc R U . . .
C28 C 0.19862(8) 0.23204(17) 0.41942(4) 0.0161(3) Uani 1 1 d . . . . .
C29 C 0.23761(8) 0.32044(18) 0.44886(5) 0.0176(3) Uani 1 1 d . . . . .
C30 C 0.42196(8) 1.12465(18) 0.51588(5) 0.0173(3) Uani 1 1 d . . . . .
C31 C 0.41958(8) 1.27284(19) 0.50655(5) 0.0225(3) Uani 1 1 d . . . . .
H31 H 0.389155 1.307590 0.487162 0.027 Uiso 1 1 calc R U . . .
C32 C 0.46143(9) 1.3660(2) 0.52564(6) 0.0278(4) Uani 1 1 d . . . . .
H32 H 0.458643 1.465863 0.519964 0.033 Uiso 1 1 calc R U . . .
C33 C 0.50844(9) 1.3166(2) 0.55348(6) 0.0303(4) Uani 1 1 d . . . . .
H33 H 0.537675 1.382608 0.565882 0.036 Uiso 1 1 calc R U . . .
C34 C 0.51205(9) 1.1743(2) 0.56266(5) 0.0287(4) Uani 1 1 d . . . . .
H34 H 0.544143 1.141507 0.581291 0.034 Uiso 1 1 calc R U . . .
C35 C 0.46832(9) 1.07434(19) 0.54467(5) 0.0218(3) Uani 1 1 d . . . . .
C36 C 0.46789(9) 0.9272(2) 0.55483(5) 0.0268(4) Uani 1 1 d . . . . .
H36 H 0.498685 0.890574 0.573716 0.032 Uiso 1 1 calc R U . . .
C37 C 0.42315(9) 0.83807(19) 0.53745(5) 0.0231(3) Uani 1 1 d . . . . .
H37 H 0.421399 0.739472 0.544515 0.028 Uiso 1 1 calc R U . . .
C38 C 0.37959(8) 0.89572(17) 0.50878(4) 0.0161(3) Uani 1 1 d . . . . .
C39 C 0.32841(8) 0.80348(17) 0.48866(5) 0.0169(3) Uani 1 1 d . . . . .
O4 O 0.36020(10) -0.35995(19) 0.37222(7) 0.0604(6) Uani 1 1 d . . . . .
H4 H 0.3554(19) -0.267(4) 0.3768(11) 0.080(12) Uiso 1 1 d . . . . .
C41 C 0.32423(13) -0.4549(3) 0.39293(8) 0.0447(6) Uani 1 1 d . . . . .
H41A H 0.337404 -0.553697 0.387721 0.067 Uiso 1 1 calc R U . . .
H41B H 0.279002 -0.443068 0.384790 0.067 Uiso 1 1 calc R U . . .
H41C H 0.330901 -0.434803 0.420889 0.067 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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 Zn1 O2 97.39(5) . . ?
O1 Zn1 O33 125.50(5) . 1_545 ?
O1 Zn1 N2 101.59(5) . . ?
O1 Zn1 N3 98.11(5) . 1_545 ?
O2 Zn1 N2 78.16(5) . . ?
O2 Zn1 N3 93.33(5) . 1_545 ?
O33 Zn1 O2 136.95(5) 1_545 . ?
O33 Zn1 N2 94.82(5) 1_545 . ?
O33 Zn1 N3 78.49(5) 1_545 1_545 ?
N3 Zn1 N2 159.36(5) 1_545 . ?
O3 Zn2 O3 111.57(7) . 2_556 ?
O22 Zn2 O3 121.61(5) 2_556 2_556 ?
O22 Zn2 O3 93.63(5) . 2_556 ?
O22 Zn2 O3 93.63(5) 2_556 . ?
O22 Zn2 O3 121.62(5) . . ?
O22 Zn2 O22 117.01(7) 2_556 . ?
O13 S1 O14 118.96(9) . . ?
O13 S1 N11 107.16(10) . . ?
O13 S1 C13 105.85(8) . . ?
O14 S1 N11 106.35(9) . . ?
O14 S1 C13 109.36(8) . . ?
N11 S1 C13 108.86(9) . . ?
C10 O1 Zn1 115.71(11) . . ?
C29 O2 Zn1 117.10(10) . . ?
C39 O3 Zn2 125.29(11) . . ?
C14A O12 C11A 106.0(2) . . ?
C29 O22 Zn2 121.16(11) . . ?
C39 O33 Zn1 116.67(10) . 1_565 ?
C10A N1 H1 116.2(17) . . ?
C16 N1 H1 114.4(18) . . ?
C16 N1 C10A 124.01(16) . . ?
C20 N2 Zn1 131.00(11) . . ?
C28 N2 Zn1 110.32(10) . . ?
C28 N2 C20 118.21(14) . . ?
C30 N3 Zn1 130.71(11) . 1_565 ?
C38 N3 Zn1 110.53(10) . 1_565 ?
C38 N3 C30 118.49(14) . . ?
S1 N11 H11A 113(2) . . ?
S1 N11 H11B 112(2) . . ?
H11A N11 H11B 115(3) . . ?
O1 C10 C11 116.04(15) . . ?
O11 C10 O1 123.40(16) . . ?
O11 C10 C11 120.56(16) . . ?
N1 C10A H10A 108.9 . . ?
N1 C10A H10B 108.9 . . ?
N1 C10A C11A 113.33(15) . . ?
H10A C10A H10B 107.7 . . ?
C11A C10A H10A 108.9 . . ?
C11A C10A H10B 108.9 . . ?
C12 C11 C10 117.85(14) . . ?
C12 C11 C16 119.44(14) . . ?
C16 C11 C10 122.65(15) . . ?
O12 C11A C10A 115.2(2) . . ?
C12A C11A O12 110.6(2) . . ?
C12A C11A C10A 134.2(2) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 C11 122.96(14) . . ?
C13 C12 H12 118.5 . . ?
C11A C12A H12A 127.2 . . ?
C11A C12A C13A 105.5(3) . . ?
C13A C12A H12A 127.2 . . ?
C12 C13 S1 117.69(12) . . ?
C12 C13 C14 116.82(15) . . ?
C14 C13 S1 125.47(12) . . ?
C12A C13A H13A 126.4 . . ?
C14A C13A C12A 107.2(3) . . ?
C14A C13A H13A 126.4 . . ?
C13 C14 Cl1 120.99(13) . . ?
C15 C14 Cl1 116.66(12) . . ?
C15 C14 C13 122.34(15) . . ?
O12 C14A H14A 124.7 . . ?
C13A C14A O12 110.6(2) . . ?
C13A C14A H14A 124.7 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.73(14) . . ?
C16 C15 H15 119.6 . . ?
N1 C16 C11 121.41(15) . . ?
N1 C16 C15 121.00(15) . . ?
C15 C16 C11 117.59(14) . . ?
N2 C20 C21 119.88(15) . . ?
N2 C20 C25 120.60(15) . . ?
C21 C20 C25 119.52(15) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.70(17) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.04(18) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.30(17) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.67(18) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 118.67(16) . . ?
C26 C25 C20 118.77(16) . . ?
C26 C25 C24 122.55(17) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.92(16) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 121.0 . . ?
C26 C27 C28 117.99(16) . . ?
C28 C27 H27 121.0 . . ?
N2 C28 C27 124.49(15) . . ?
N2 C28 C29 115.22(14) . . ?
C27 C28 C29 120.28(15) . . ?
O2 C29 O22 125.03(15) . . ?
O2 C29 C28 118.25(14) . . ?
O22 C29 C28 116.72(15) . . ?
N3 C30 C31 119.75(15) . . ?
N3 C30 C35 120.85(15) . . ?
C31 C30 C35 119.38(15) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.65(17) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.30(18) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.07(17) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.69(18) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C30 118.86(17) . . ?
C36 C35 C30 118.40(16) . . ?
C36 C35 C34 122.72(17) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.77(17) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.8 . . ?
C36 C37 C38 118.33(16) . . ?
C38 C37 H37 120.8 . . ?
N3 C38 C37 124.12(15) . . ?
N3 C38 C39 114.74(14) . . ?
C37 C38 C39 121.12(15) . . ?
O3 C39 C38 116.06(14) . . ?
O33 C39 O3 125.26(15) . . ?
O33 C39 C38 118.67(14) . . ?
C41 O4 H4 117(3) . . ?
O4 C41 H41A 109.5 . . ?
O4 C41 H41B 109.5 . . ?
O4 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9631(12) . ?
Zn1 O2 2.0258(12) . ?
Zn1 O33 2.0212(12) 1_545 ?
Zn1 N2 2.1939(13) . ?
Zn1 N3 2.1855(14) 1_545 ?
Zn2 O3 1.9519(12) 2_556 ?
Zn2 O3 1.9518(12) . ?
Zn2 O22 1.9441(12) 2_556 ?
Zn2 O22 1.9441(12) . ?
Cl1 C14 1.7387(16) . ?
S1 O13 1.4345(13) . ?
S1 O14 1.4352(13) . ?
S1 N11 1.6062(18) . ?
S1 C13 1.7683(16) . ?
O1 C10 1.272(2) . ?
O2 C29 1.251(2) . ?
O3 C39 1.263(2) . ?
O11 C10 1.243(2) . ?
O12 C11A 1.373(3) . ?
O12 C14A 1.364(4) . ?
O22 C29 1.259(2) . ?
O33 C39 1.250(2) . ?
N1 H1 0.86(3) . ?
N1 C10A 1.461(2) . ?
N1 C16 1.359(2) . ?
N2 C20 1.376(2) . ?
N2 C28 1.323(2) . ?
N3 C30 1.371(2) . ?
N3 C38 1.323(2) . ?
N11 H11A 0.87(3) . ?
N11 H11B 0.83(4) . ?
C10 C11 1.497(2) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10A C11A 1.487(3) . ?
C11 C12 1.392(2) . ?
C11 C16 1.425(2) . ?
C11A C12A 1.338(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(2) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.436(4) . ?
C13 C14 1.402(2) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.321(5) . ?
C14 C15 1.375(2) . ?
C14A H14A 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.417(2) . ?
C20 C21 1.413(2) . ?
C20 C25 1.424(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.367(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.410(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.358(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.417(2) . ?
C25 C26 1.405(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.365(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.408(2) . ?
C28 C29 1.505(2) . ?
C30 C31 1.415(2) . ?
C30 C35 1.422(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.408(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.362(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.421(2) . ?
C35 C36 1.412(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.363(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.407(2) . ?
C38 C39 1.509(2) . ?
O4 H4 0.89(4) . ?
O4 C41 1.388(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O11 0.86(3) 1.99(3) 2.682(2) 137(2) . yes
N11 H11B O4 0.83(4) 1.97(4) 2.795(3) 176(3) 1_565 yes
O4 H4 O11 0.89(4) 1.85(4) 2.721(2) 168(4) . 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
Zn1 O1 C10 O11 -14.9(2) . . . . ?
Zn1 O1 C10 C11 164.11(11) . . . . ?
Zn1 O2 C29 O22 -174.88(13) . . . . ?
Zn1 O2 C29 C28 5.47(19) . . . . ?
Zn1 O33 C39 O3 -174.82(13) 1_565 . . . ?
Zn1 O33 C39 C38 5.61(19) 1_565 . . . ?
Zn1 N2 C20 C21 10.4(2) . . . . ?
Zn1 N2 C20 C25 -169.78(12) . . . . ?
Zn1 N2 C28 C27 172.42(13) . . . . ?
Zn1 N2 C28 C29 -8.39(16) . . . . ?
Zn1 N3 C30 C31 10.5(2) 1_565 . . . ?
Zn1 N3 C30 C35 -171.27(12) 1_565 . . . ?
Zn1 N3 C38 C37 173.61(13) 1_565 . . . ?
Zn1 N3 C38 C39 -7.93(16) 1_565 . . . ?
Zn2 O3 C39 O33 -30.7(2) . . . . ?
Zn2 O3 C39 C38 148.92(11) . . . . ?
Zn2 O22 C29 O2 -15.6(2) . . . . ?
Zn2 O22 C29 C28 164.09(11) . . . . ?
Cl1 C14 C15 C16 -178.56(12) . . . . ?
S1 C13 C14 Cl1 -2.3(2) . . . . ?
S1 C13 C14 C15 178.95(13) . . . . ?
O1 C10 C11 C12 8.3(2) . . . . ?
O1 C10 C11 C16 -168.87(15) . . . . ?
O11 C10 C11 C12 -172.62(16) . . . . ?
O11 C10 C11 C16 10.2(2) . . . . ?
O12 C11A C12A C13A -0.3(3) . . . . ?
O13 S1 C13 C12 14.09(16) . . . . ?
O13 S1 C13 C14 -167.48(15) . . . . ?
O14 S1 C13 C12 143.38(13) . . . . ?
O14 S1 C13 C14 -38.19(17) . . . . ?
N1 C10A C11A O12 -58.6(2) . . . . ?
N1 C10A C11A C12A 120.2(3) . . . . ?
N2 C20 C21 C22 -177.79(18) . . . . ?
N2 C20 C25 C24 178.79(16) . . . . ?
N2 C20 C25 C26 -1.5(3) . . . . ?
N2 C28 C29 O2 2.7(2) . . . . ?
N2 C28 C29 O22 -177.02(14) . . . . ?
N3 C30 C31 C32 177.56(16) . . . . ?
N3 C30 C35 C34 -179.70(16) . . . . ?
N3 C30 C35 C36 -1.2(3) . . . . ?
N3 C38 C39 O3 -177.41(14) . . . . ?
N3 C38 C39 O33 2.2(2) . . . . ?
N11 S1 C13 C12 -100.81(14) . . . . ?
N11 S1 C13 C14 77.62(17) . . . . ?
C10 C11 C12 C13 -176.16(15) . . . . ?
C10 C11 C16 N1 -6.5(2) . . . . ?
C10 C11 C16 C15 173.71(15) . . . . ?
C10A N1 C16 C11 163.29(16) . . . . ?
C10A N1 C16 C15 -16.9(3) . . . . ?
C10A C11A C12A C13A -179.2(2) . . . . ?
C11 C12 C13 S1 -179.54(13) . . . . ?
C11 C12 C13 C14 1.9(2) . . . . ?
C11A O12 C14A C13A 0.5(3) . . . . ?
C11A C12A C13A C14A 0.6(4) . . . . ?
C12 C11 C16 N1 176.40(16) . . . . ?
C12 C11 C16 C15 -3.4(2) . . . . ?
C12 C13 C14 Cl1 176.17(12) . . . . ?
C12 C13 C14 C15 -2.6(2) . . . . ?
C12A C13A C14A O12 -0.7(4) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C15 C16 N1 -177.05(16) . . . . ?
C14 C15 C16 C11 2.8(2) . . . . ?
C14A O12 C11A C10A 179.1(2) . . . . ?
C14A O12 C11A C12A 0.0(3) . . . . ?
C16 N1 C10A C11A -67.9(2) . . . . ?
C16 C11 C12 C13 1.1(2) . . . . ?
C20 N2 C28 C27 -0.5(2) . . . . ?
C20 N2 C28 C29 178.66(14) . . . . ?
C20 C21 C22 C23 -0.7(3) . . . . ?
C20 C25 C26 C27 0.5(3) . . . . ?
C21 C20 C25 C24 -1.4(3) . . . . ?
C21 C20 C25 C26 178.32(17) . . . . ?
C21 C22 C23 C24 -2.0(3) . . . . ?
C22 C23 C24 C25 3.0(3) . . . . ?
C23 C24 C25 C20 -1.3(3) . . . . ?
C23 C24 C25 C26 179.0(2) . . . . ?
C24 C25 C26 C27 -179.74(19) . . . . ?
C25 C20 C21 C22 2.4(3) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C26 C27 C28 N2 -0.4(3) . . . . ?
C26 C27 C28 C29 -179.54(16) . . . . ?
C27 C28 C29 O2 -178.11(16) . . . . ?
C27 C28 C29 O22 2.2(2) . . . . ?
C28 N2 C20 C21 -178.34(15) . . . . ?
C28 N2 C20 C25 1.5(2) . . . . ?
C30 N3 C38 C37 -1.0(2) . . . . ?
C30 N3 C38 C39 177.43(13) . . . . ?
C30 C31 C32 C33 2.3(3) . . . . ?
C30 C35 C36 C37 -0.8(3) . . . . ?
C31 C30 C35 C34 -1.4(3) . . . . ?
C31 C30 C35 C36 177.07(17) . . . . ?
C31 C32 C33 C34 -1.6(3) . . . . ?
C32 C33 C34 C35 -0.6(3) . . . . ?
C33 C34 C35 C30 2.1(3) . . . . ?
C33 C34 C35 C36 -176.32(19) . . . . ?
C34 C35 C36 C37 177.59(18) . . . . ?
C35 C30 C31 C32 -0.7(3) . . . . ?
C35 C36 C37 C38 1.9(3) . . . . ?
C36 C37 C38 N3 -1.0(3) . . . . ?
C36 C37 C38 C39 -179.36(16) . . . . ?
C37 C38 C39 O3 1.1(2) . . . . ?
C37 C38 C39 O33 -179.29(16) . . . . ?
C38 N3 C30 C31 -176.16(15) . . . . ?
C38 N3 C30 C35 2.1(2) . . . . ?
