# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_22EH167_TK-137
_database_code_depnum_ccdc_archive 'CCDC 2251615'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2023-03-25 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;

_audit_creation_date             2023-03-20T12:42:03-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C104 H92 N4 O8 S4 Zn4'
_chemical_formula_sum            'C104 H92 N4 O8 S4 Zn4'
_chemical_formula_weight         1915.53

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5602(3)
_cell_length_b                   13.8377(3)
_cell_length_c                   14.8499(2)
_cell_angle_alpha                70.109(2)
_cell_angle_beta                 81.732(2)
_cell_angle_gamma                72.621(2)
_cell_volume                     2497.85(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    49088
_cell_measurement_theta_min      3.139
_cell_measurement_theta_max      77.991

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.033
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             992
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0773
1 -1 0 0.0649
-1 1 0 0.0725
0 1 0 0.0333
0 -1 0 0.0274
1 -1 1 0.0497
-1 1 -1 0.0643
1 0 1 0.0577
0 1 -1 0.0279
1 1 0 0.0495
-1 -1 0 0.0438
1 1 -1 0.0384
0 0 -1 0.0204
0 0 1 0.0124
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9988 -0.0003 -0.0009 -0.0743 0.0221 -0.0904
0.9995 -1.0000 -0.0002 -0.1857 -0.0108 -0.0503
-0.9995 1.0000 0.0002 0.1857 0.0108 0.0503
-0.0007 0.9997 -0.0007 0.1115 0.0329 -0.0400
0.0007 -0.9997 0.0007 -0.1115 -0.0329 0.0400
0.9996 -1.0000 1.0000 -0.1960 -0.1202 -0.0617
-0.9996 1.0000 -1.0000 0.1960 0.1202 0.0617
0.9990 -0.0003 0.9994 -0.0845 -0.0873 -0.1018
-0.0008 0.9996 -1.0010 0.1217 0.1423 -0.0287
0.9981 0.9993 -0.0016 0.0372 0.0549 -0.1304
-0.9981 -0.9993 0.0016 -0.0372 -0.0549 0.1304
0.9980 0.9993 -1.0019 0.0474 0.1644 -0.1190
-0.0001 -0.0000 -1.0003 0.0102 0.1094 0.0114
0.0001 0.0000 1.0003 -0.0102 -0.1094 -0.0114

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.305
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.42.86a (Rigaku Oxford Diffraction, 2023)
        Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.937
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.928
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.101
_oxdiff_exptl_absorpt_empirical_full_min 0.686

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0743493
_diffrn_orient_matrix_ub_12      0.1114341
_diffrn_orient_matrix_ub_13      -0.0102158
_diffrn_orient_matrix_ub_21      0.0220046
_diffrn_orient_matrix_ub_22      0.0328248
_diffrn_orient_matrix_ub_23      -0.1093839
_diffrn_orient_matrix_ub_31      -0.0905018
_diffrn_orient_matrix_ub_32      -0.0401278
_diffrn_orient_matrix_ub_33      -0.0113668
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.024
_diffrn_reflns_number            96707
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.168
_diffrn_reflns_theta_max         74.503
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             10200
_reflns_number_gt                9000
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  -9.00   0.50    1.20    --  -23.00 121.00 -54.00  114
  2  ω    -86.00 -26.00   0.50    1.20    --  -23.00 152.00 106.00  120
  3  ω    -94.00  -8.00   0.50    1.20    --  -23.00 -57.00-180.00  172
  4  ω    -96.00 -10.00   0.50    1.20    --  -23.00 -38.00 -90.00  172
  5  ω    -68.00 -12.00   0.50    1.20    --  -23.00 125.00 -90.00  112
  6  ω    -94.00  -8.00   0.50    1.20    --  -23.00 -57.00  60.00  172
  7  ω      1.00  43.00   0.50    1.20    --   30.00  90.00 -82.71   84
  8  ω     -1.00  29.00   0.50    1.20    --   30.00  96.00 129.05   60
  9  ω     15.00  43.00   0.50    1.20    --   42.00  87.00 -68.54   56
 10  ω     17.00  43.00   0.50    1.20    --   46.00  90.00 176.29   52
 11  ω     17.00  43.00   0.50    1.20    --   46.00  90.00   6.88   52
 12  ω     17.00  43.00   0.50    1.20    --   46.00  90.00 134.67   52
 13  ω    -24.00  71.00   0.50    1.20    --   47.92 -77.00 -60.00  190
 14  ω    -24.00  71.00   0.50    1.20    --   47.92 -77.00 120.00  190
 15  ω     28.00 122.00   0.50    1.20    --   50.00  76.00-103.45  188
 16  ω     27.00 122.00   0.50    1.20    --   50.00  77.00 -41.11  190
 17  ω     32.00 126.00   0.50    1.20    --   54.00  76.00  72.18  188
 18  ω     40.00 135.00   0.50    1.20    --   62.00  75.00  29.37  190
 19  ω     40.00 135.00   0.50    1.20    --   62.00  75.00 138.45  190
 20  ω     39.00 135.00   0.50    1.20    --   62.00  77.00  73.75  192
 21  ω     40.00 135.00   0.50    1.20    --   62.00  75.00 -90.74  190
 22  ω     39.00 135.00   0.50    1.20    --   62.00  77.00-176.72  192
 23  ω     45.00 139.00   0.50    1.20    --   66.00  73.00  36.21  188
 24  ω     43.00 139.00   0.50    1.20    --   66.00  77.00 105.26  192
 25  ω     43.00 139.00   0.50    1.20    --   66.00  77.00 -17.33  192
 26  ω     44.00 139.00   0.50    1.20    --   66.00  75.00  -0.29  190
 27  ω     48.00 143.00   0.50    1.20    --   70.00  76.00 141.43  190
 28  ω     48.00 143.00   0.50    1.20    --   70.00  76.00 -46.94  190
 29  ω     48.00 143.00   0.50    1.20    --   70.00  75.00-127.35  190
 30  ω     48.00 143.00   0.50    1.20    --   70.00  75.00 -76.27  190
 31  ω     51.00 146.00   0.50    1.20    --   74.00  77.00-157.71  190
 32  ω     59.00 151.00   0.50    1.20    --   78.00  67.00 -52.96  184
 33  ω     67.00 159.00   0.50    6.00    --   86.00  67.00 -26.40  184
 34  ω     74.00 162.00   0.50    6.00    --   90.00  59.00 115.32  176
 35  ω     85.00 175.00   0.50    6.00    --  102.00  63.00 -78.20  180
 36  ω     86.00 175.00   0.50    6.00    --  102.00  59.00-173.43  178
 37  ω     91.00 177.00   0.50    6.00    --  110.00  69.00 178.84  172
 38  ω     97.00 177.00   0.50    6.00    --  113.25  61.00 -60.00  160
 39  ω     91.00 177.00   0.50    6.00    --  113.25  77.00  90.00  172
 40  ω     42.00 106.00   0.50    6.00    --  113.25 -94.00 -30.00  128
 41  ω     91.00 177.00   0.50    6.00    --  113.25  77.00-150.00  172
 42  ω     97.00 177.00   0.50    6.00    --  113.25  61.00 120.00  160
 43  ω     42.00 102.00   0.50    6.00    --  113.25 -77.00 120.00  120
 44  ω     42.00 102.00   0.50    6.00    --  113.25 -77.00 150.00  120
 45  ω     97.00 177.00   0.50    6.00    --  113.25  61.00  30.00  160
 46  ω     91.00 177.00   0.50    6.00    --  113.25  77.00  30.00  172
 47  ω     97.00 177.00   0.50    6.00    --  113.25  61.00  60.00  160
 48  ω     42.00 102.00   0.50    6.00    --  113.25 -77.00-120.00  120
 49  ω     42.00 102.00   0.50    6.00    --  113.25 -77.00-180.00  120
 50  ω     42.00 102.00   0.50    6.00    --  113.25 -77.00   0.00  120
 51  ω     42.00 102.00   0.50    6.00    --  113.25 -77.00 -90.00  120
 52  ω     97.00 177.00   0.50    6.00    --  113.25  61.00-120.00  160
 53  ω     42.00 106.00   0.50    6.00    --  113.25 -94.00  90.00  128
 54  ω     42.00 102.00   0.50    6.00    --  113.25 -77.00  90.00  120
 55  ω     97.00 177.00   0.50    6.00    --  113.25  61.00 -30.00  160
 56  ω     91.00 177.00   0.50    6.00    --  113.25  77.00 -60.00  172
 57  ω     97.00 177.00   0.50    6.00    --  113.25  61.00 150.00  160
 58  ω     91.00 177.00   0.50    6.00    --  113.25  77.00 150.00  172
 59  ω     91.00 177.00   0.50    6.00    --  113.25  77.00-120.00  172
 60  ω     42.00 106.00   0.50    6.00    --  113.25 -94.00-150.00  128
 61  ω     42.00 102.00   0.50    6.00    --  113.25 -77.00  60.00  120
 62  ω     42.00 106.00   0.50    6.00    --  113.25 -94.00-120.00  128
 63  ω     97.00 177.00   0.50    6.00    --  113.25  61.00-150.00  160
 64  ω     42.00 106.00   0.50    6.00    --  113.25 -94.00 150.00  128
 65  ω     42.00 106.00   0.50    6.00    --  113.25 -94.00 -90.00  128
 66  ω     91.00 177.00   0.50    6.00    --  113.25  77.00 -90.00  172
 67  ω     97.00 177.00   0.50    6.00    --  113.25  61.00  90.00  160
 68  ω     97.00 177.00   0.50    6.00    --  113.25  61.00   0.00  160
 69  ω     91.00 174.00   0.50    6.00    --  113.25  77.00  60.00  166
 70  ω    141.00 175.00   0.50    6.00    --  113.25  77.00 120.00   68
 71  ω    134.00 177.00   0.50    6.00    --  113.25  77.00   0.00   86
 72  ω     91.00 129.00   0.50    6.00    --  113.25  77.00 120.00   76
 73  ω    136.00 177.00   0.50    6.00    --  113.25  77.00 -30.00   82
 74  ω     91.00 118.00   0.50    6.00    --  113.25  77.00   0.00   54
 75  ω     79.00 106.00   0.50    6.00    --  113.25 -94.00  30.00   54
 76  ω     42.00  95.00   0.50    6.00    --  113.25 -77.00 -30.00  106
 77  ω     91.00 123.00   0.50    6.00    --  113.25  77.00 -30.00   64
 78  ω    151.00 177.00   0.50    6.00    --  113.25  77.00-180.00   52
 79  ω     91.00 126.00   0.50    6.00    --  113.25  77.00-180.00   70
 80  ω     42.00  69.00   0.50    6.00    --  113.25 -94.00  30.00   54
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/2
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0799P)²+1.9201P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.00046(11)
_refine_ls_number_reflns         10200
_refine_ls_number_parameters     617
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1506
_refine_ls_wR_factor_gt          0.1477
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.067

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_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. Rigid bond restraints
 C40A, C45A, C44A, C43A, C42A, C41A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C40, C45, C44, C43, C42, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C41A) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C45A) \\sim Ueq,
Uanis(C44A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C40)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C45) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(H33A)=Sof(C45A)=Sof(H45A)=Sof(C44A)=Sof(H44A)=Sof(C43A)=Sof(H43A)=
 Sof(C42A)=Sof(H42A)=Sof(C41A)=Sof(H41A)=Sof(C40A)=1-FVAR(1)
 Sof(H33)=Sof(C40)=Sof(C41)=Sof(H41)=Sof(C45)=Sof(H45)=Sof(C44)=Sof(H44)=
 Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C33(H33), C33(H33A)
5.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C25(H25), C21(H21), C19(H19), C28(H28), C39(H39), C47(H47),
 C51(H51), C24(H24), C15(H15), C22(H22), C38(H38), C35(H35), C29(H29), C18(H18),
  C48(H48), C37(H37), C9(H9), C50(H50), C16(H16), C36(H36), C13(H13), C11(H11),
 C17(H17), C31(H31), C6(H6), C30(H30), C12(H12), C41(H41), C10(H10), C2(H2),
 C45(H45), C4(H4), C3(H3), C44(H44), C5(H5), C42(H42), C43(H43), C45A(H45A),
 C44A(H44A), C43A(H43A), C42A(H42A), C41A(H41A)
5.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C52(H52A,H52B,H52C)
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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_
_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
Zn2 Zn 0.66946(3) 0.40609(3) 0.54052(3) 0.04622(12) Uani 1 1 d . . . . .
Zn1 Zn 0.25523(3) 0.58149(3) 0.66019(3) 0.04781(13) Uani 1 1 d . . . . .
S1 S 0.49151(5) 0.56723(5) 0.61940(5) 0.04107(16) Uani 1 1 d . . . . .
S2 S 0.79059(6) 0.18637(6) 0.53341(6) 0.04961(18) Uani 1 1 d . . . . .
O2 O 0.56827(14) 0.46241(15) 0.63780(14) 0.0442(4) Uani 1 1 d . . . . .
O1 O 0.45207(14) 0.60880(15) 0.52382(14) 0.0441(4) Uani 1 1 d . . . . .
O4 O 0.77624(17) 0.26040(17) 0.43603(16) 0.0546(5) Uani 1 1 d . . . . .
O3 O 0.75556(19) 0.09286(18) 0.55291(19) 0.0638(6) Uani 1 1 d . . . . .
N1 N 0.39862(17) 0.56395(19) 0.69478(17) 0.0434(5) Uani 1 1 d . . . . .
N2 N 0.73984(19) 0.25538(18) 0.60220(18) 0.0480(5) Uani 1 1 d . . . . .
C20 C 0.5570(2) 0.6548(2) 0.6294(2) 0.0450(6) Uani 1 1 d . . . . .
C32 C 0.6864(2) 0.6109(2) 0.3871(2) 0.0510(7) Uani 1 1 d . . . . .
H32 H 0.61512 0.624366 0.377751 0.061 Uiso 1 1 calc R U . . .
C25 C 0.5041(3) 0.7624(2) 0.6104(3) 0.0568(8) Uani 1 1 d . . . . .
H25 H 0.436163 0.788766 0.587501 0.068 Uiso 1 1 calc R U . . .
C27 C 0.7388(2) 0.5123(2) 0.4480(2) 0.0475(6) Uani 1 1 d . . . . .
C21 C 0.6563(2) 0.6166(2) 0.6624(2) 0.0497(6) Uani 1 1 d . . . . .
H21 H 0.692224 0.543361 0.674578 0.06 Uiso 1 1 calc R U . . .
C14 C 0.3839(2) 0.4495(2) 0.8636(2) 0.0466(6) Uani 1 1 d . . . . .
C7 C 0.4265(2) 0.5397(2) 0.7954(2) 0.0462(6) Uani 1 1 d . . . . .
H7 H 0.503624 0.512565 0.796109 0.055 Uiso 1 1 calc R U . . .
C46 C 0.9253(2) 0.1402(2) 0.5492(2) 0.0516(7) Uani 1 1 d . . . . .
C19 C 0.4035(2) 0.3542(2) 0.8428(2) 0.0529(7) Uani 1 1 d . . . . .
H19 H 0.439926 0.348017 0.784573 0.063 Uiso 1 1 calc R U . . .
C28 C 0.8409(3) 0.5012(3) 0.4641(2) 0.0571(7) Uani 1 1 d . . . . .
H28 H 0.878017 0.436479 0.507603 0.068 Uiso 1 1 calc R U . . .
C8 C 0.3980(2) 0.6390(2) 0.8254(2) 0.0493(6) Uani 1 1 d . . . . .
C39 C 0.6917(3) 0.2976(3) 0.8300(2) 0.0595(8) Uani 1 1 d . . . . .
H39 H 0.63242 0.270956 0.848949 0.071 Uiso 1 1 calc R U . . .
C34 C 0.7590(3) 0.2717(2) 0.7565(2) 0.0558(7) Uani 1 1 d . . . . .
C47 C 0.9692(3) 0.0357(3) 0.6042(3) 0.0619(8) Uani 1 1 d . . . . .
H47 H 0.92765 -0.012636 0.631091 0.074 Uiso 1 1 calc R U . . .
C33 C 0.7456(3) 0.1974(2) 0.7057(2) 0.0560(8) Uani 1 1 d . . . . .
H33 H 0.810099 0.137161 0.714375 0.067 Uiso 0.647(15) 1 calc R U P A 1
H33A H 0.813412 0.141763 0.711688 0.067 Uiso 0.353(15) 1 calc R U P A 2
C51 C 0.9879(3) 0.2089(3) 0.5067(3) 0.0611(8) Uani 1 1 d . . . . .
H51 H 0.958321 0.279652 0.467521 0.073 Uiso 1 1 calc R U . . .
C24 C 0.5530(3) 0.8302(3) 0.6256(3) 0.0624(8) Uani 1 1 d . . . . .
H24 H 0.517933 0.903807 0.611826 0.075 Uiso 1 1 calc R U . . .
C15 C 0.3318(3) 0.4550(3) 0.9497(2) 0.0596(8) Uani 1 1 d . . . . .
H15 H 0.316925 0.519163 0.965387 0.072 Uiso 1 1 calc R U . . .
C23 C 0.6512(3) 0.7936(3) 0.6601(3) 0.0599(8) Uani 1 1 d . . . . .
C22 C 0.7026(3) 0.6862(3) 0.6773(3) 0.0580(8) Uani 1 1 d . . . . .
H22 H 0.770761 0.660137 0.699706 0.07 Uiso 1 1 calc R U . . .
C38 C 0.7108(3) 0.3622(3) 0.8757(3) 0.0687(9) Uani 1 1 d . . . . .
H38 H 0.663597 0.380471 0.92489 0.082 Uiso 1 1 calc R U . . .
C1 C 0.1307(2) 0.5759(3) 0.7480(2) 0.0585(6) Uani 1 1 d . U . . .
C35 C 0.8445(3) 0.3134(3) 0.7299(3) 0.0671(9) Uani 1 1 d . . . . .
H35 H 0.890238 0.297933 0.678747 0.081 Uiso 1 1 calc R U . . .
C29 C 0.8909(3) 0.5812(3) 0.4189(3) 0.0707(10) Uani 1 1 d . . . . .
H29 H 0.960666 0.570828 0.431473 0.085 Uiso 1 1 calc R U . . .
C40 C 0.6492(8) 0.1451(7) 0.7370(6) 0.0556(16) Uani 0.647(15) 1 d . U P A 1
C18 C 0.3708(3) 0.2690(3) 0.9054(3) 0.0643(8) Uani 1 1 d . . . . .
H18 H 0.384468 0.205074 0.889648 0.077 Uiso 1 1 calc R U . . .
C48 C 1.0740(3) 0.0029(3) 0.6193(3) 0.0691(9) Uani 1 1 d . . . . .
H48 H 1.103546 -0.067832 0.658398 0.083 Uiso 1 1 calc R U . . .
C37 C 0.7973(3) 0.4003(3) 0.8506(3) 0.0729(10) Uani 1 1 d . . . . .
H37 H 0.811022 0.442159 0.883915 0.088 Uiso 1 1 calc R U . . .
C9 C 0.4687(3) 0.6584(3) 0.8700(3) 0.0661(9) Uani 1 1 d . . . . .
H9 H 0.535756 0.610238 0.879802 0.079 Uiso 1 1 calc R U . . .
C50 C 1.0921(3) 0.1747(3) 0.5212(3) 0.0675(9) Uani 1 1 d . . . . .
H50 H 1.134204 0.222041 0.491819 0.081 Uiso 1 1 calc R U . . .
C16 C 0.3009(3) 0.3689(3) 1.0131(3) 0.0689(9) Uani 1 1 d . . . . .
H16 H 0.267271 0.373592 1.072803 0.083 Uiso 1 1 calc R U . . .
C49 C 1.1369(3) 0.0709(3) 0.5787(3) 0.0690(10) Uani 1 1 d . . . . .
C26 C 0.7027(4) 0.8662(3) 0.6816(3) 0.0774(11) Uani 1 1 d . . . . .
H26A H 0.680331 0.938444 0.636621 0.116 Uiso 1 1 calc R U . . .
H26B H 0.778026 0.839223 0.674774 0.116 Uiso 1 1 calc R U . . .
H26C H 0.683113 0.867855 0.747321 0.116 Uiso 1 1 calc R U . . .
C36 C 0.8642(3) 0.3769(3) 0.7762(3) 0.0714(9) Uani 1 1 d . . . . .
H36 H 0.923112 0.404186 0.757207 0.086 Uiso 1 1 calc R U . . .
C13 C 0.3012(3) 0.7098(3) 0.8126(3) 0.0722(10) Uani 1 1 d . . . . .
H13 H 0.250692 0.697329 0.782918 0.087 Uiso 1 1 calc R U . . .
C11 C 0.3479(4) 0.8177(3) 0.8869(3) 0.0744(10) Uani 1 1 d . . . . .
H11 H 0.330619 0.878697 0.907773 0.089 Uiso 1 1 calc R U . . .
C17 C 0.3183(3) 0.2758(3) 0.9909(3) 0.0682(9) Uani 1 1 d . . . . .
H17 H 0.294625 0.217593 1.033609 0.082 Uiso 1 1 calc R U . . .
C31 C 0.7365(3) 0.6896(3) 0.3401(3) 0.0732(10) Uani 1 1 d . . . . .
H31 H 0.700392 0.75456 0.296146 0.088 Uiso 1 1 calc R U . . .
C6 C 0.1194(3) 0.4790(4) 0.8133(3) 0.0750(8) Uani 1 1 d . U . . .
H6 H 0.17124 0.415286 0.812944 0.09 Uiso 1 1 calc R U . . .
C30 C 0.8383(4) 0.6741(4) 0.3568(3) 0.0839(13) Uani 1 1 d . . . . .
H30 H 0.871984 0.728591 0.324729 0.101 Uiso 1 1 calc R U . . .
C12 C 0.2766(4) 0.7993(3) 0.8424(3) 0.0793(12) Uani 1 1 d . . . . .
H12 H 0.209962 0.84811 0.831995 0.095 Uiso 1 1 calc R U . . .
C41 C 0.5674(6) 0.1656(7) 0.6802(7) 0.0620(16) Uani 0.647(15) 1 d . U P A 1
H41 H 0.562505 0.217626 0.618489 0.074 Uiso 0.647(15) 1 calc R U P A 1
C52 C 1.2513(3) 0.0363(4) 0.5949(4) 0.0893(14) Uani 1 1 d . . . . .
H52A H 1.262328 0.044758 0.655263 0.134 Uiso 1 1 calc R U . . .
H52B H 1.286569 0.080398 0.541829 0.134 Uiso 1 1 calc R U . . .
H52C H 1.279304 -0.038726 0.59808 0.134 Uiso 1 1 calc R U . . .
C10 C 0.4438(3) 0.7475(4) 0.9010(3) 0.0805(12) Uani 1 1 d . . . . .
H10 H 0.49359 0.759505 0.93191 0.097 Uiso 1 1 calc R U . . .
C2 C 0.0527(3) 0.6666(4) 0.7497(3) 0.0766(9) Uani 1 1 d . U . . .
H2 H 0.056591 0.733963 0.705752 0.092 Uiso 1 1 calc R U . . .
C45 C 0.6519(7) 0.0712(6) 0.8271(7) 0.0701(18) Uani 0.647(15) 1 d . U P A 1
H45 H 0.707788 0.05634 0.865993 0.084 Uiso 0.647(15) 1 calc R U P A 1
C4 C -0.0378(4) 0.5611(6) 0.8797(4) 0.1066(14) Uani 1 1 d . U . . .
H4 H -0.094553 0.556077 0.925123 0.128 Uiso 1 1 calc R U . . .
C3 C -0.0330(3) 0.6597(5) 0.8166(4) 0.0949(12) Uani 1 1 d . U . . .
H3 H -0.086394 0.722059 0.817978 0.114 Uiso 1 1 calc R U . . .
C44 C 0.5749(9) 0.0171(7) 0.8634(8) 0.078(2) Uani 0.647(15) 1 d . U P A 1
H44 H 0.576058 -0.031299 0.926697 0.094 Uiso 0.647(15) 1 calc R U P A 1
C5 C 0.0367(4) 0.4722(5) 0.8779(4) 0.0997(13) Uani 1 1 d . U . . .
H5 H 0.031952 0.404832 0.921237 0.12 Uiso 1 1 calc R U . . .
C42 C 0.4929(6) 0.1095(6) 0.7143(8) 0.0761(19) Uani 0.647(15) 1 d . U P A 1
H42 H 0.438332 0.12243 0.674545 0.091 Uiso 0.647(15) 1 calc R U P A 1
C43 C 0.4963(7) 0.0374(7) 0.8021(9) 0.084(2) Uani 0.647(15) 1 d . U P A 1
H43 H 0.444713 -0.000316 0.82308 0.101 Uiso 0.647(15) 1 calc R U P A 1
C45A C 0.6889(11) 0.0688(8) 0.8572(8) 0.050(2) Uani 0.353(15) 1 d . U P A 2
H45A H 0.749023 0.058496 0.888867 0.06 Uiso 0.353(15) 1 calc R U P A 2
C44A C 0.6163(12) 0.0130(8) 0.9034(10) 0.063(3) Uani 0.353(15) 1 d . U P A 2
H44A H 0.62487 -0.032096 0.967869 0.076 Uiso 0.353(15) 1 calc R U P A 2
C43A C 0.5291(13) 0.0234(11) 0.8541(14) 0.063(3) Uani 0.353(15) 1 d . U P A 2
H43A H 0.480455 -0.016167 0.884822 0.075 Uiso 0.353(15) 1 calc R U P A 2
C42A C 0.5166(9) 0.0889(10) 0.7652(11) 0.056(3) Uani 0.353(15) 1 d . U P A 2
H42A H 0.458943 0.095064 0.732002 0.068 Uiso 0.353(15) 1 calc R U P A 2
C41A C 0.5883(11) 0.1506(9) 0.7178(10) 0.044(2) Uani 0.353(15) 1 d . U P A 2
H41A H 0.576641 0.198581 0.654573 0.052 Uiso 0.353(15) 1 calc R U P A 2
C40A C 0.6733(10) 0.1406(10) 0.7634(8) 0.036(2) Uani 0.353(15) 1 d . U P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Zn2 Zn1 2.9726(5) 2_666 ?
Zn2 O2 2.0333(18) . ?
Zn2 O1 2.1120(19) 2_666 ?
Zn2 N2 1.965(2) . ?
Zn2 C27 2.003(3) . ?
Zn1 O4 2.122(2) 2_666 ?
Zn1 N1 2.006(2) . ?
Zn1 C27 2.364(3) 2_666 ?
Zn1 C1 1.983(3) . ?
S1 O2 1.4739(19) . ?
S1 O1 1.453(2) . ?
S1 N1 1.561(2) . ?
S1 C20 1.756(3) . ?
S2 O4 1.460(2) . ?
S2 O3 1.434(2) . ?
S2 N2 1.581(2) . ?
S2 C46 1.767(3) . ?
N1 C7 1.494(4) . ?
N2 C33 1.473(4) . ?
C20 C25 1.395(4) . ?
C20 C21 1.385(4) . ?
C32 H32 0.95 . ?
C32 C27 1.397(4) . ?
C32 C31 1.386(5) . ?
C25 H25 0.95 . ?
C25 C24 1.388(5) . ?
C27 C28 1.394(4) . ?
C21 H21 0.95 . ?
C21 C22 1.386(4) . ?
C14 C7 1.523(4) . ?
C14 C19 1.396(4) . ?
C14 C15 1.384(4) . ?
C7 H7 1 . ?
C7 C8 1.512(4) . ?
C46 C47 1.391(5) . ?
C46 C51 1.394(5) . ?
C19 H19 0.95 . ?
C19 C18 1.378(5) . ?
C28 H28 0.95 . ?
C28 C29 1.395(5) . ?
C8 C9 1.374(5) . ?
C8 C13 1.377(5) . ?
C39 H39 0.95 . ?
C39 C34 1.391(4) . ?
C39 C38 1.389(5) . ?
C34 C33 1.529(5) . ?
C34 C35 1.395(5) . ?
C47 H47 0.95 . ?
C47 C48 1.383(5) . ?
C33 H33 1 . ?
C33 H33A 1 . ?
C33 C40 1.616(9) . ?
C33 C40A 1.440(11) . ?
C51 H51 0.95 . ?
C51 C50 1.374(5) . ?
C24 H24 0.95 . ?
C24 C23 1.382(5) . ?
C15 H15 0.95 . ?
C15 C16 1.380(5) . ?
C23 C22 1.390(5) . ?
C23 C26 1.517(5) . ?
C22 H22 0.95 . ?
C38 H38 0.95 . ?
C38 C37 1.379(6) . ?
C1 C6 1.399(6) . ?
C1 C2 1.384(5) . ?
C35 H35 0.95 . ?
C35 C36 1.387(6) . ?
C29 H29 0.95 . ?
C29 C30 1.359(6) . ?
C40 C41 1.393(10) . ?
C40 C45 1.377(9) . ?
C18 H18 0.95 . ?
C18 C17 1.382(5) . ?
C48 H48 0.95 . ?
C48 C49 1.386(6) . ?
C37 H37 0.95 . ?
C37 C36 1.388(5) . ?
C9 H9 0.95 . ?
C9 C10 1.392(5) . ?
C50 H50 0.95 . ?
C50 C49 1.397(6) . ?
C16 H16 0.95 . ?
C16 C17 1.381(5) . ?
C49 C52 1.510(5) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C36 H36 0.95 . ?
C13 H13 0.95 . ?
C13 C12 1.387(5) . ?
C11 H11 0.95 . ?
C11 C12 1.371(6) . ?
C11 C10 1.365(6) . ?
C17 H17 0.95 . ?
C31 H31 0.95 . ?
C31 C30 1.379(6) . ?
C6 H6 0.95 . ?
C6 C5 1.371(6) . ?
C30 H30 0.95 . ?
C12 H12 0.95 . ?
C41 H41 0.95 . ?
C41 C42 1.391(9) . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C10 H10 0.95 . ?
C2 H2 0.95 . ?
C2 C3 1.421(6) . ?
C45 H45 0.95 . ?
C45 C44 1.404(11) . ?
C4 H4 0.95 . ?
C4 C3 1.382(8) . ?
C4 C5 1.344(8) . ?
C3 H3 0.95 . ?
C44 H44 0.95 . ?
C44 C43 1.404(13) . ?
C5 H5 0.95 . ?
C42 H42 0.95 . ?
C42 C43 1.342(12) . ?
C43 H43 0.95 . ?
C45A H45A 0.95 . ?
C45A C44A 1.391(14) . ?
C45A C40A 1.410(12) . ?
C44A H44A 0.95 . ?
C44A C43A 1.42(2) . ?
C43A H43A 0.95 . ?
C43A C42A 1.324(19) . ?
C42A H42A 0.95 . ?
C42A C41A 1.436(14) . ?
C41A H41A 0.95 . ?
C41A C40A 1.369(15) . ?

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 Zn2 Zn1 151.49(6) . 2_666 ?
O2 Zn2 O1 91.16(8) . 2_666 ?
O1 Zn2 Zn1 74.28(5) 2_666 2_666 ?
N2 Zn2 Zn1 97.94(7) . 2_666 ?
N2 Zn2 O2 108.98(9) . . ?
N2 Zn2 O1 100.90(9) . 2_666 ?
N2 Zn2 C27 124.42(11) . . ?
C27 Zn2 Zn1 52.44(8) . 2_666 ?
C27 Zn2 O2 114.50(10) . . ?
C27 Zn2 O1 110.84(11) . 2_666 ?
O4 Zn1 Zn2 66.49(6) 2_666 2_666 ?
O4 Zn1 C27 99.68(9) 2_666 2_666 ?
N1 Zn1 Zn2 90.41(6) . 2_666 ?
N1 Zn1 O4 99.79(9) . 2_666 ?
N1 Zn1 C27 110.34(9) . 2_666 ?
C27 Zn1 Zn2 42.18(7) 2_666 2_666 ?
C1 Zn1 Zn2 142.29(10) . 2_666 ?
C1 Zn1 O4 105.59(13) . 2_666 ?
C1 Zn1 N1 127.08(12) . . ?
C1 Zn1 C27 110.04(12) . 2_666 ?
O2 S1 N1 111.59(12) . . ?
O2 S1 C20 105.77(13) . . ?
O1 S1 O2 113.32(11) . . ?
O1 S1 N1 109.01(12) . . ?
O1 S1 C20 107.79(13) . . ?
N1 S1 C20 109.18(12) . . ?
O4 S2 N2 105.85(13) . . ?
O4 S2 C46 106.74(14) . . ?
O3 S2 O4 115.27(15) . . ?
O3 S2 N2 114.41(14) . . ?
O3 S2 C46 105.89(15) . . ?
N2 S2 C46 108.30(14) . . ?
S1 O2 Zn2 127.04(12) . . ?
S1 O1 Zn2 135.57(12) . 2_666 ?
S2 O4 Zn1 150.16(13) . 2_666 ?
S1 N1 Zn1 122.43(14) . . ?
C7 N1 Zn1 122.84(17) . . ?
C7 N1 S1 114.62(18) . . ?
S2 N2 Zn2 116.57(15) . . ?
C33 N2 Zn2 127.42(18) . . ?
C33 N2 S2 115.90(19) . . ?
C25 C20 S1 118.5(2) . . ?
C21 C20 S1 120.7(2) . . ?
C21 C20 C25 120.7(3) . . ?
C27 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C27 121.3(3) . . ?
C20 C25 H25 120.7 . . ?
C24 C25 C20 118.5(3) . . ?
C24 C25 H25 120.7 . . ?
Zn2 C27 Zn1 85.38(10) . 2_666 ?
C32 C27 Zn2 124.4(2) . . ?
C32 C27 Zn1 94.56(19) . 2_666 ?
C28 C27 Zn2 116.9(2) . . ?
C28 C27 Zn1 106.8(2) . 2_666 ?
C28 C27 C32 116.2(3) . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.3(3) . . ?
C22 C21 H21 120.3 . . ?
C19 C14 C7 119.6(3) . . ?
C15 C14 C7 122.6(3) . . ?
C15 C14 C19 117.7(3) . . ?
N1 C7 C14 110.9(2) . . ?
N1 C7 H7 106.5 . . ?
N1 C7 C8 111.8(2) . . ?
C14 C7 H7 106.5 . . ?
C8 C7 C14 114.1(2) . . ?
C8 C7 H7 106.5 . . ?
C47 C46 S2 120.4(3) . . ?
C47 C46 C51 119.8(3) . . ?
C51 C46 S2 119.9(3) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 C14 121.1(3) . . ?
C18 C19 H19 119.4 . . ?
C27 C28 H28 118.7 . . ?
C27 C28 C29 122.7(3) . . ?
C29 C28 H28 118.7 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 C13 118.2(3) . . ?
C13 C8 C7 122.0(3) . . ?
C34 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C34 120.3(4) . . ?
C39 C34 C33 123.3(3) . . ?
C39 C34 C35 118.2(3) . . ?
C35 C34 C33 118.5(3) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 C46 119.3(4) . . ?
C48 C47 H47 120.4 . . ?
N2 C33 C34 108.4(2) . . ?
N2 C33 H33 107 . . ?
N2 C33 H33A 104.4 . . ?
N2 C33 C40 107.1(4) . . ?
C34 C33 H33 107 . . ?
C34 C33 H33A 104.4 . . ?
C34 C33 C40 119.7(4) . . ?
C40 C33 H33 107 . . ?
C40A C33 N2 125.7(6) . . ?
C40A C33 C34 107.6(6) . . ?
C40A C33 H33A 104.4 . . ?
C46 C51 H51 119.9 . . ?
C50 C51 C46 120.2(3) . . ?
C50 C51 H51 119.9 . . ?
C25 C24 H24 119.1 . . ?
C23 C24 C25 121.9(3) . . ?
C23 C24 H24 119.1 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C24 C23 C22 118.4(3) . . ?
C24 C23 C26 122.0(3) . . ?
C22 C23 C26 119.6(4) . . ?
C21 C22 C23 121.2(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C39 C38 H38 119.5 . . ?
C37 C38 C39 120.9(3) . . ?
C37 C38 H38 119.5 . . ?
C6 C1 Zn1 120.8(3) . . ?
C2 C1 Zn1 122.2(3) . . ?
C2 C1 C6 116.9(4) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 C34 121.6(3) . . ?
C36 C35 H35 119.2 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.1(3) . . ?
C30 C29 H29 120.4 . . ?
C41 C40 C33 125.8(6) . . ?
C45 C40 C33 115.7(7) . . ?
C45 C40 C41 118.4(8) . . ?
C19 C18 H18 119.7 . . ?
C19 C18 C17 120.5(3) . . ?
C17 C18 H18 119.7 . . ?
C47 C48 H48 119.2 . . ?
C47 C48 C49 121.5(4) . . ?
C49 C48 H48 119.2 . . ?
C38 C37 H37 120.2 . . ?
C38 C37 C36 119.5(4) . . ?
C36 C37 H37 120.2 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.1(4) . . ?
C10 C9 H9 119.4 . . ?
C51 C50 H50 119.7 . . ?
C51 C50 C49 120.7(4) . . ?
C49 C50 H50 119.7 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C48 C49 C50 118.5(3) . . ?
C48 C49 C52 122.1(4) . . ?
C50 C49 C52 119.4(4) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C35 C36 C37 119.5(4) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C8 C13 H13 119.6 . . ?
C8 C13 C12 120.7(4) . . ?
C12 C13 H13 119.6 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(3) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 C18 118.7(3) . . ?
C16 C17 H17 120.6 . . ?
C32 C31 H31 119.9 . . ?
C30 C31 C32 120.3(4) . . ?
C30 C31 H31 119.9 . . ?
C1 C6 H6 118.7 . . ?
C5 C6 C1 122.7(5) . . ?
C5 C6 H6 118.7 . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C13 C12 H12 119.7 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12 119.7 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.6(7) . . ?
C42 C41 H41 120.2 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C9 C10 H10 120 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.5(5) . . ?
C3 C2 H2 119.8 . . ?
C40 C45 H45 118.9 . . ?
C40 C45 C44 122.3(9) . . ?
C44 C45 H45 118.9 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C5 C4 C3 121.0(5) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(5) . . ?
C4 C3 H3 120.5 . . ?
C45 C44 H44 121.4 . . ?
C43 C44 C45 117.2(8) . . ?
C43 C44 H44 121.4 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 H5 120.1 . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.6(8) . . ?
C43 C42 H42 119.2 . . ?
C44 C43 H43 119.6 . . ?
C42 C43 C44 120.8(8) . . ?
C42 C43 H43 119.6 . . ?
C44A C45A H45A 119.9 . . ?
C44A C45A C40A 120.1(11) . . ?
C40A C45A H45A 119.9 . . ?
C45A C44A H44A 119.9 . . ?
C45A C44A C43A 120.1(11) . . ?
C43A C44A H44A 119.9 . . ?
C44A C43A H43A 120.4 . . ?
C42A C43A C44A 119.3(11) . . ?
C42A C43A H43A 120.4 . . ?
C43A C42A H42A 119.3 . . ?
C43A C42A C41A 121.4(12) . . ?
C41A C42A H42A 119.3 . . ?
C42A C41A H41A 119.9 . . ?
C40A C41A C42A 120.2(10) . . ?
C40A C41A H41A 119.9 . . ?
C45A C40A C33 125.4(9) . . ?
C41A C40A C33 115.4(8) . . ?
C41A C40A C45A 118.8(9) . . ?

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
Zn2 N2 C33 C34 -38.9(4) . . . . ?
Zn2 N2 C33 C40 91.5(4) . . . . ?
Zn2 N2 C33 C40A 90.2(7) . . . . ?
Zn2 C27 C28 C29 -165.8(3) . . . . ?
Zn1 N1 C7 C14 47.0(3) . . . . ?
Zn1 N1 C7 C8 -81.6(3) . . . . ?
Zn1 C27 C28 C29 100.8(3) 2_666 . . . ?
Zn1 C1 C6 C5 177.3(4) . . . . ?
Zn1 C1 C2 C3 -177.2(3) . . . . ?
S1 N1 C7 C14 -129.2(2) . . . . ?
S1 N1 C7 C8 102.2(2) . . . . ?
S1 C20 C25 C24 175.0(3) . . . . ?
S1 C20 C21 C22 -174.5(2) . . . . ?
S2 N2 C33 C34 145.0(2) . . . . ?
S2 N2 C33 C40 -84.6(4) . . . . ?
S2 N2 C33 C40A -85.9(7) . . . . ?
S2 C46 C47 C48 -176.9(3) . . . . ?
S2 C46 C51 C50 177.8(3) . . . . ?
O2 S1 O1 Zn2 87.22(17) . . . 2_666 ?
O2 S1 N1 Zn1 -112.62(16) . . . . ?
O2 S1 N1 C7 63.6(2) . . . . ?
O2 S1 C20 C25 176.7(2) . . . . ?
O2 S1 C20 C21 -8.1(3) . . . . ?
O1 S1 O2 Zn2 30.89(18) . . . . ?
O1 S1 N1 Zn1 13.30(19) . . . . ?
O1 S1 N1 C7 -170.49(18) . . . . ?
O1 S1 C20 C25 55.1(3) . . . . ?
O1 S1 C20 C21 -129.6(2) . . . . ?
O4 S2 N2 Zn2 3.99(19) . . . . ?
O4 S2 N2 C33 -179.5(2) . . . . ?
O4 S2 C46 C47 -144.6(3) . . . . ?
O4 S2 C46 C51 35.8(3) . . . . ?
O3 S2 O4 Zn1 146.1(3) . . . 2_666 ?
O3 S2 N2 Zn2 -124.05(17) . . . . ?
O3 S2 N2 C33 52.5(3) . . . . ?
O3 S2 C46 C47 -21.3(3) . . . . ?
O3 S2 C46 C51 159.1(3) . . . . ?
N1 S1 O2 Zn2 154.40(13) . . . . ?
N1 S1 O1 Zn2 -37.69(19) . . . 2_666 ?
N1 S1 C20 C25 -63.1(3) . . . . ?
N1 S1 C20 C21 112.1(2) . . . . ?
N1 C7 C8 C9 -132.6(3) . . . . ?
N1 C7 C8 C13 49.8(4) . . . . ?
N2 S2 O4 Zn1 18.6(3) . . . 2_666 ?
N2 S2 C46 C47 101.9(3) . . . . ?
N2 S2 C46 C51 -77.8(3) . . . . ?
N2 C33 C40 C41 -9.4(10) . . . . ?
N2 C33 C40 C45 168.3(6) . . . . ?
N2 C33 C40A C45A 167.1(9) . . . . ?
N2 C33 C40A C41A -5.8(15) . . . . ?
C20 S1 O2 Zn2 -86.99(16) . . . . ?
C20 S1 O1 Zn2 -156.09(16) . . . 2_666 ?
C20 S1 N1 Zn1 130.82(16) . . . . ?
C20 S1 N1 C7 -53.0(2) . . . . ?
C20 C25 C24 C23 -1.0(5) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C32 C27 C28 C29 -3.1(5) . . . . ?
C32 C31 C30 C29 0.5(7) . . . . ?
C25 C20 C21 C22 0.7(5) . . . . ?
C25 C24 C23 C22 1.8(5) . . . . ?
C25 C24 C23 C26 -176.8(4) . . . . ?
C27 C32 C31 C30 -3.7(6) . . . . ?
C27 C28 C29 C30 0.2(6) . . . . ?
C21 C20 C25 C24 -0.3(5) . . . . ?
C14 C7 C8 C9 100.5(3) . . . . ?
C14 C7 C8 C13 -77.2(4) . . . . ?
C14 C19 C18 C17 -0.5(6) . . . . ?
C14 C15 C16 C17 -2.2(6) . . . . ?
C7 C14 C19 C18 176.6(3) . . . . ?
C7 C14 C15 C16 -175.1(3) . . . . ?
C7 C8 C9 C10 -178.1(4) . . . . ?
C7 C8 C13 C12 178.8(4) . . . . ?
C46 S2 O4 Zn1 -96.6(3) . . . 2_666 ?
C46 S2 N2 Zn2 118.14(17) . . . . ?
C46 S2 N2 C33 -65.3(3) . . . . ?
C46 C47 C48 C49 -1.8(5) . . . . ?
C46 C51 C50 C49 -0.1(5) . . . . ?
C19 C14 C7 N1 51.5(3) . . . . ?
C19 C14 C7 C8 178.9(3) . . . . ?
C19 C14 C15 C16 0.5(5) . . . . ?
C19 C18 C17 C16 -1.1(6) . . . . ?
C28 C29 C30 C31 1.2(7) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
C8 C13 C12 C11 -1.2(7) . . . . ?
C39 C34 C33 N2 123.2(3) . . . . ?
C39 C34 C33 C40 0.0(6) . . . . ?
C39 C34 C33 C40A -15.4(7) . . . . ?
C39 C34 C35 C36 1.6(5) . . . . ?
C39 C38 C37 C36 2.4(6) . . . . ?
C34 C39 C38 C37 -1.2(6) . . . . ?
C34 C33 C40 C41 114.3(8) . . . . ?
C34 C33 C40 C45 -67.9(8) . . . . ?
C34 C33 C40A C45A -63.4(13) . . . . ?
C34 C33 C40A C41A 123.6(11) . . . . ?
C34 C35 C36 C37 -0.4(6) . . . . ?
C47 C46 C51 C50 -1.9(5) . . . . ?
C47 C48 C49 C50 -0.1(5) . . . . ?
C47 C48 C49 C52 179.8(4) . . . . ?
C33 C34 C35 C36 -176.7(3) . . . . ?
C33 C40 C41 C42 175.9(7) . . . . ?
C33 C40 C45 C44 -178.4(7) . . . . ?
C51 C46 C47 C48 2.8(5) . . . . ?
C51 C50 C49 C48 1.1(5) . . . . ?
C51 C50 C49 C52 -178.8(4) . . . . ?
C24 C23 C22 C21 -1.4(5) . . . . ?
C15 C14 C7 N1 -132.9(3) . . . . ?
C15 C14 C7 C8 -5.5(4) . . . . ?
C15 C14 C19 C18 0.8(5) . . . . ?
C15 C16 C17 C18 2.4(6) . . . . ?
C38 C39 C34 C33 177.4(3) . . . . ?
C38 C39 C34 C35 -0.8(5) . . . . ?
C38 C37 C36 C35 -1.6(6) . . . . ?
C1 C6 C5 C4 0.2(8) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C35 C34 C33 N2 -58.6(4) . . . . ?
C35 C34 C33 C40 178.3(5) . . . . ?
C35 C34 C33 C40A 162.8(6) . . . . ?
C40 C41 C42 C43 1.7(12) . . . . ?
C40 C45 C44 C43 2.9(13) . . . . ?
C9 C8 C13 C12 1.1(6) . . . . ?
C26 C23 C22 C21 177.3(3) . . . . ?
C13 C8 C9 C10 -0.4(6) . . . . ?
C31 C32 C27 Zn2 166.1(3) . . . . ?
C31 C32 C27 Zn1 -106.4(3) . . . 2_666 ?
C31 C32 C27 C28 4.8(5) . . . . ?
C6 C1 C2 C3 1.2(6) . . . . ?
C12 C11 C10 C9 0.2(7) . . . . ?
C41 C40 C45 C44 -0.5(13) . . . . ?
C41 C42 C43 C44 0.8(13) . . . . ?
C10 C11 C12 C13 0.5(7) . . . . ?
C2 C1 C6 C5 -1.1(6) . . . . ?
C45 C40 C41 C42 -1.8(13) . . . . ?
C45 C44 C43 C42 -3.0(13) . . . . ?
C3 C4 C5 C6 0.7(9) . . . . ?
C5 C4 C3 C2 -0.7(8) . . . . ?
C45A C44A C43A C42A -2(2) . . . . ?
C44A C45A C40A C33 -175.5(11) . . . . ?
C44A C45A C40A C41A -2.8(19) . . . . ?
C44A C43A C42A C41A -1(2) . . . . ?
C43A C42A C41A C40A 1.8(19) . . . . ?
C42A C41A C40A C33 173.5(9) . . . . ?
C42A C41A C40A C45A 0(2) . . . . ?
C40A C45A C44A C43A 3.7(19) . . . . ?

#----------------------------------------------------------------------------#
#                   SQUEEZE                                                  #
#----------------------------------------------------------------------------#

_smtbx_masks_special_details     ?
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 0.000 376.3 88.7 ?
2 0.070 0.415 0.374 13.8 0.0 ?
3 -0.070 0.585 0.626 13.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

#----------------------------------------------------------------------------#
#                   SHELX RES FILE                                           #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   SHELX HKL AND FAB FILE                                   #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20EH166_JN187
_database_code_depnum_ccdc_archive 'CCDC 2251616'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2023-03-25 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_date             2020-09-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H39 N3 O2 S Zn'
_chemical_formula_sum            'C32 H39 N3 O2 S Zn'
_chemical_formula_weight         595.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C256 H306 N24 O16 S8 Zn8 '
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.6033(8)
_cell_length_b                   9.8468(3)
_cell_length_c                   23.6134(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.965(3)
_cell_angle_gamma                90
_cell_volume                     6625.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8255
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      74.5830
_cell_measurement_theta_min      4.6360
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.584
_exptl_absorpt_coefficient_mu    1.846
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 0 2 0.1157
-5 0 -2 0.1517
-2 -1 5 0.0974
2 1 -5 0.1044
1 -5 -4 0.0986
-1 5 4 0.0010

_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.1
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.0142 -0.0027 1.9931 0.1857 0.1923 0.1590
-5.0142 0.0027 -1.9931 -0.1857 -0.1923 -0.1590
-1.9587 -1.0035 5.0057 -0.0767 -0.1045 0.3469
1.9587 1.0035 -5.0057 0.0767 0.1045 -0.3469
0.9986 -5.0060 -3.9837 0.5167 -0.6440 0.0227
-0.9986 5.0060 3.9837 -0.5167 0.6440 -0.0227

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56084
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.562
_diffrn_reflns_theta_min         3.102
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  55.00   0.50    1.00    --  -21.00  26.00  35.00  176
  2  ω    -96.00  -8.00   0.50    1.00    --  -21.00 -26.00-127.00  176
  3  ω    -27.00  28.00   0.50    1.00    --   46.89 -26.00-127.00  110
  4  ω     35.00 123.00   0.50    1.00    --   46.89  26.00  35.00  176
  5  ω    101.00 171.00   0.50    2.00    --  113.25  26.00  35.00  140
  6  ω    -68.00 -12.00   0.50    1.00    --  -21.00 125.00-180.00  112
  7  ω    -93.00   2.00   0.50    1.00    --  -21.00 -77.00   0.00  190
  8  ω    -27.00  23.00   0.50    1.00    --   46.89 -19.00-150.00  100
  9  ω    -27.00  23.00   0.50    1.00    --   46.89 -19.00  90.00  100
 10  ω     35.00  95.00   0.50    1.00    --   46.89-125.00  60.00  120
 11  ω     -1.00  81.00   0.50    1.00    --   46.89 -99.00 150.00  164
 12  ω    -26.00  40.00   0.50    1.00    --   46.89 -38.00-180.00  132
 13  ω     35.00  95.00   0.50    1.00    --   46.89-125.00-150.00  120
 14  ω     35.00  95.00   0.50    1.00    --   46.89-125.00 150.00  120
 15  ω     42.00 102.00   0.50    2.00    --  113.25 -77.00-180.00  120
 16  ω    101.00 171.00   0.50    2.00    --  113.25  30.00 120.00  140
 17  ω     42.00 102.00   0.50    2.00    --  113.25 -77.00  30.00  120
 18  ω     42.00 106.00   0.50    2.00    --  113.25 -94.00  30.00  128
 19  ω     42.00 106.00   0.50    2.00    --  113.25 -94.00 -30.00  128
 20  ω     42.00 102.00   0.50    2.00    --  113.25 -77.00 -30.00  120
 21  ω     95.00 171.00   0.50    2.00    --  113.25 125.00  60.00  152
 22  ω     42.00 106.00   0.50    2.00    --  113.25 -94.00 -90.00  128
 23  ω     42.00 106.00   0.50    2.00    --  113.25 -94.00  60.00  128
 24  ω     42.00 112.00   0.50    2.00    --  113.25-125.00 120.00  140
 25  ω    101.00 171.00   0.50    2.00    --  113.25  30.00   0.00  140
 26  ω    114.00 152.00   0.50    2.00    --  113.25  45.00 -60.00   76
 27  ω     43.00  92.00   0.50    2.00    --  113.25 -77.00 -90.00   98
 28  ω     43.00  95.00   0.50    2.00    --  113.25 -94.00 150.00  104
 29  ω    103.00 164.00   0.50    2.00    --  113.25  30.00 150.00  122
 30  ω     42.00  67.00   0.50    2.00    --  113.25 -61.00-180.00   50
 31  ω     42.00 105.00   0.50    2.00    --  113.25 -94.00-120.00  126
 32  ω    143.00 168.00   0.50    2.00    --  113.25  77.00 -60.00   50
 33  ω    102.00 130.00   0.50    2.00    --  113.25  30.00  90.00   56
 34  ω    141.00 171.00   0.50    2.00    --  113.25  30.00  90.00   60
 35  ω    112.00 167.00   0.50    2.00    --  113.25  37.00-161.52  110
 36  ω     77.00 106.00   0.50    2.00    --  113.25 -94.00 -60.00   58
 37  ω     42.00  68.00   0.50    2.00    --  113.25 -61.00-120.00   52
 38  ω     42.00  68.00   0.50    2.00    --  113.25 -61.00  90.00   52
 39  ω    106.00 166.00   0.50    2.00    --  113.25  38.00 168.66  120
 40  ω    103.00 132.00   0.50    2.00    --  113.25  78.00-165.94   58
 41  ω    144.00 171.00   0.50    2.00    --  113.25  78.00-165.94   54
 42  ω     79.00 106.00   0.50    2.00    --  113.25 -94.00-150.00   54
 43  ω     45.00 105.00   0.50    2.00    --  113.25 -94.00   0.00  120
 44  ω     51.00 106.00   0.50    2.00    --  113.25 -97.00 141.89  110
 45  ω     45.00 106.00   0.50    2.00    --  113.25 -94.00-180.00  122
 46  ω    105.00 165.00   0.50    2.00    --  113.25  51.00-113.46  120
 47  ω     91.00 127.00   0.50    2.00    --  113.25  77.00 -60.00   72
 48  ω     42.00  67.00   0.50    2.00    --  113.25 -61.00  60.00   50
 49  ω     42.00  68.00   0.50    2.00    --  113.25 -61.00 150.00   52
 50  ω     66.00 106.00   0.50    2.00    --  113.25 -94.00  90.00   80
 51  ω     84.00 109.00   0.50    2.00    --  113.25-125.00 150.00   50
 52  ω    101.00 169.00   0.50    2.00    --  113.25  45.00  30.00  136
 53  ω     72.00 107.00   0.50    2.00    --  113.25-102.00 -83.74   70
 54  ω    104.00 164.00   0.50    2.00    --  113.25  45.00-120.00  120
 55  ω     49.00  80.00   0.50    2.00    --  113.25-125.00 150.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0429824000
_diffrn_orient_matrix_UB_12      -0.0826465000
_diffrn_orient_matrix_UB_13      -0.0150754000
_diffrn_orient_matrix_UB_21      0.0319931000
_diffrn_orient_matrix_UB_22      0.1221868000
_diffrn_orient_matrix_UB_23      0.0161433000
_diffrn_orient_matrix_UB_31      0.0071804000
_diffrn_orient_matrix_UB_32      -0.0521714000
_diffrn_orient_matrix_UB_33      0.0616532000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5595
_reflns_number_total             7182
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         7182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0678
_refine_ls_restrained_S_all      1.051
_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)+(0.0779P)²+29.0902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.1872
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C16(H16), C23(H23), C22(H22), C26(H26), C12(H12), C6(H6), C18(H18),
 C17(H17), C19(H19), C8(H8), C24(H24), C5(H5), C11(H11), C25(H25), C2(H2),
 C3(H3), C9(H9), C4(H4)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C27(H27A,H27B,H27C), C32(H32A,H32B,H32C), C28(H28A,H28B,
 H28C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.35818(2) 0.54604(5) 0.32767(2) 0.03966(16) Uani 1 1 d . . . . .
S1 S 0.32385(3) 0.82858(9) 0.34136(4) 0.0409(2) Uani 1 1 d . . . . .
O2 O 0.35641(10) 0.8168(3) 0.29807(11) 0.0457(6) Uani 1 1 d . . . . .
O1 O 0.28279(10) 0.9117(3) 0.32842(12) 0.0466(6) Uani 1 1 d . . . . .
N2 N 0.33250(12) 0.3358(3) 0.32621(14) 0.0428(7) Uani 1 1 d . . . . .
N3 N 0.34259(11) 0.5345(3) 0.23595(13) 0.0408(7) Uani 1 1 d . . . . .
N1 N 0.31142(11) 0.6788(3) 0.35921(13) 0.0397(7) Uani 1 1 d . . . . .
C15 C 0.29828(14) 0.5713(4) 0.45117(16) 0.0412(8) Uani 1 1 d . . . . .
C21 C 0.22826(14) 0.6471(4) 0.38460(16) 0.0411(8) Uani 1 1 d . . . . .
C1 C 0.42737(14) 0.5568(4) 0.35265(16) 0.0435(8) Uani 1 1 d . . . . .
C20 C 0.26880(14) 0.4871(4) 0.47964(16) 0.0416(8) Uani 1 1 d . . . . .
H20 H 0.2367 0.4877 0.4695 0.050 Uiso 1 1 calc R . . . .
C7 C 0.35509(14) 0.9081(4) 0.40098(16) 0.0419(8) Uani 1 1 d . . . . .
C14 C 0.27943(14) 0.6710(4) 0.40498(15) 0.0403(8) Uani 1 1 d . . . . .
H14 H 0.2806 0.7607 0.4230 0.048 Uiso 1 1 calc R . . . .
C16 C 0.34610(15) 0.5686(4) 0.46750(16) 0.0457(9) Uani 1 1 d . . . . .
H16 H 0.3662 0.6244 0.4492 0.055 Uiso 1 1 calc R . . . .
C23 C 0.16804(14) 0.5396(4) 0.32183(17) 0.0449(9) Uani 1 1 d . . . . .
H23 H 0.1597 0.4847 0.2905 0.054 Uiso 1 1 calc R . . . .
C22 C 0.21506(14) 0.5655(4) 0.33800(17) 0.0424(8) Uani 1 1 d . . . . .
H22 H 0.2380 0.5277 0.3173 0.051 Uiso 1 1 calc R . . . .
C26 C 0.19317(14) 0.7037(4) 0.41444(17) 0.0446(9) Uani 1 1 d . . . . .
H26 H 0.2014 0.7593 0.4455 0.053 Uiso 1 1 calc R . . . .
C12 C 0.33137(15) 0.9897(4) 0.43713(17) 0.0431(8) Uani 1 1 d . . . . .
H12 H 0.2991 1.0026 0.4306 0.052 Uiso 1 1 calc R . . . .
C31 C 0.30012(15) 0.6120(4) 0.21422(17) 0.0463(9) Uani 1 1 d . . . . .
H31A H 0.2733 0.5779 0.2315 0.069 Uiso 1 1 calc GR . . . .
H31B H 0.2952 0.6017 0.1737 0.069 Uiso 1 1 calc GR . . . .
H31C H 0.3044 0.7063 0.2235 0.069 Uiso 1 1 calc GR . . . .
C6 C 0.45732(15) 0.6432(4) 0.32519(17) 0.0471(9) Uani 1 1 d . . . . .
H6 H 0.4448 0.6948 0.2945 0.057 Uiso 1 1 calc R . . . .
C29 C 0.30736(15) 0.3227(4) 0.26853(16) 0.0464(9) Uani 1 1 d . . . . .
H29A H 0.2767 0.3650 0.2684 0.056 Uiso 1 1 calc R . . . .
H29B H 0.3027 0.2272 0.2596 0.056 Uiso 1 1 calc R . . . .
C18 C 0.33432(16) 0.4003(4) 0.53864(17) 0.0482(9) Uani 1 1 d . . . . .
H18 H 0.3463 0.3433 0.5678 0.058 Uiso 1 1 calc R . . . .
C17 C 0.36419(16) 0.4833(5) 0.51090(18) 0.0508(10) Uani 1 1 d . . . . .
H17 H 0.3963 0.4819 0.5213 0.061 Uiso 1 1 calc R . . . .
C19 C 0.28717(16) 0.4024(4) 0.52308(17) 0.0469(9) Uani 1 1 d . . . . .
H19 H 0.2672 0.3466 0.5417 0.056 Uiso 1 1 calc R . . . .
C8 C 0.40278(15) 0.8880(5) 0.4117(2) 0.0540(10) Uani 1 1 d . . . . .
H8 H 0.4188 0.8330 0.3878 0.065 Uiso 1 1 calc R . . . .
C27 C 0.30072(15) 0.2930(4) 0.36856(17) 0.0469(9) Uani 1 1 d . . . . .
H27A H 0.3164 0.3016 0.4060 0.070 Uiso 1 1 calc GR . . . .
H27B H 0.2917 0.2001 0.3618 0.070 Uiso 1 1 calc GR . . . .
H27C H 0.2732 0.3494 0.3655 0.070 Uiso 1 1 calc GR . . . .
C24 C 0.13368(15) 0.5954(5) 0.35234(18) 0.0494(9) Uani 1 1 d . . . . .
H24 H 0.1022 0.5773 0.3419 0.059 Uiso 1 1 calc R . . . .
C5 C 0.50450(16) 0.6547(5) 0.34185(19) 0.0540(10) Uani 1 1 d . . . . .
H5 H 0.5230 0.7132 0.3225 0.065 Uiso 1 1 calc R . . . .
C10 C 0.40407(16) 1.0341(5) 0.49393(19) 0.0528(10) Uani 1 1 d . . . . .
C11 C 0.35625(16) 1.0513(4) 0.48289(18) 0.0478(9) Uani 1 1 d . . . . .
H11 H 0.3403 1.1059 0.5070 0.057 Uiso 1 1 calc R . . . .
C25 C 0.14636(16) 0.6786(5) 0.39863(18) 0.0508(10) Uani 1 1 d . . . . .
H25 H 0.1233 0.7174 0.4190 0.061 Uiso 1 1 calc R . . . .
C2 C 0.44872(16) 0.4839(5) 0.39830(18) 0.0511(10) Uani 1 1 d . . . . .
H2 H 0.4303 0.4254 0.4179 0.061 Uiso 1 1 calc R . . . .
C32 C 0.38210(16) 0.5823(5) 0.20571(17) 0.0522(10) Uani 1 1 d . . . . .
H32A H 0.3857 0.6786 0.2109 0.078 Uiso 1 1 calc GR . . . .
H32B H 0.3762 0.5625 0.1659 0.078 Uiso 1 1 calc GR . . . .
H32C H 0.4103 0.5372 0.2205 0.078 Uiso 1 1 calc GR . . . .
C30 C 0.33395(15) 0.3872(4) 0.22412(17) 0.0469(9) Uani 1 1 d . . . . .
H30A H 0.3164 0.3772 0.1873 0.056 Uiso 1 1 calc R . . . .
H30B H 0.3638 0.3410 0.2226 0.056 Uiso 1 1 calc R . . . .
C28 C 0.37352(17) 0.2439(5) 0.33052(19) 0.0537(10) Uani 1 1 d . . . . .
H28A H 0.3962 0.2757 0.3060 0.080 Uiso 1 1 calc GR . . . .
H28B H 0.3636 0.1539 0.3193 0.080 Uiso 1 1 calc GR . . . .
H28C H 0.3873 0.2424 0.3691 0.080 Uiso 1 1 calc GR . . . .
C3 C 0.49652(16) 0.4944(6) 0.41622(19) 0.0585(11) Uani 1 1 d . . . . .
H3 H 0.5093 0.4446 0.4472 0.070 Uiso 1 1 calc R . . . .
C9 C 0.42646(16) 0.9499(5) 0.4579(2) 0.0588(12) Uani 1 1 d . . . . .
H9 H 0.4585 0.9347 0.4652 0.071 Uiso 1 1 calc R . . . .
C4 C 0.52440(17) 0.5801(6) 0.3870(2) 0.0617(12) Uani 1 1 d . . . . .
H4 H 0.5563 0.5872 0.3979 0.074 Uiso 1 1 calc R . . . .
C13 C 0.43068(19) 1.1047(6) 0.5434(2) 0.0695(14) Uani 1 1 d . . . . .
H13A H 0.4464 1.1831 0.5299 0.104 Uiso 1 1 calc GR . . . .
H13B H 0.4534 1.0436 0.5615 0.104 Uiso 1 1 calc GR . . . .
H13C H 0.4092 1.1326 0.5702 0.104 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N2 2.195(3) . ?
Zn1 N3 2.176(3) . ?
Zn1 N1 2.056(3) . ?
Zn1 C1 2.019(4) . ?
S1 O2 1.446(3) . ?
S1 O1 1.443(3) . ?
S1 N1 1.582(3) . ?
S1 C7 1.782(4) . ?
N2 C29 1.490(5) . ?
N2 C27 1.470(5) . ?
N2 C28 1.478(5) . ?
N3 C31 1.488(5) . ?
N3 C32 1.465(5) . ?
N3 C30 1.494(5) . ?
N1 C14 1.477(5) . ?
C15 C20 1.396(5) . ?
C15 C14 1.530(5) . ?
C15 C16 1.389(6) . ?
C21 C14 1.519(5) . ?
C21 C22 1.388(5) . ?
C21 C26 1.392(5) . ?
C1 C6 1.405(6) . ?
C1 C2 1.391(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.390(6) . ?
C7 C12 1.391(6) . ?
C7 C8 1.380(6) . ?
C14 H14 0.9800 . ?
C16 H16 0.9300 . ?
C16 C17 1.389(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.390(6) . ?
C23 C24 1.382(6) . ?
C22 H22 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.381(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.382(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.377(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.490(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.387(6) . ?
C18 C19 1.367(6) . ?
C17 H17 0.9300 . ?
C19 H19 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.376(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C25 1.389(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.378(7) . ?
C10 C11 1.380(6) . ?
C10 C9 1.384(6) . ?
C10 C13 1.507(6) . ?
C11 H11 0.9300 . ?
C25 H25 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.400(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.385(7) . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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
N3 Zn1 N2 84.03(12) . . ?
N1 Zn1 N2 112.22(13) . . ?
N1 Zn1 N3 108.06(12) . . ?
C1 Zn1 N2 111.86(15) . . ?
C1 Zn1 N3 113.88(14) . . ?
C1 Zn1 N1 120.86(14) . . ?
O2 S1 N1 106.65(16) . . ?
O2 S1 C7 106.52(18) . . ?
O1 S1 O2 117.28(17) . . ?
O1 S1 N1 112.80(17) . . ?
O1 S1 C7 105.16(18) . . ?
N1 S1 C7 107.93(17) . . ?
C29 N2 Zn1 103.3(2) . . ?
C27 N2 Zn1 119.0(2) . . ?
C27 N2 C29 108.6(3) . . ?
C27 N2 C28 108.1(3) . . ?
C28 N2 Zn1 108.3(3) . . ?
C28 N2 C29 109.1(3) . . ?
C31 N3 Zn1 114.0(2) . . ?
C31 N3 C30 108.4(3) . . ?
C32 N3 Zn1 111.6(2) . . ?
C32 N3 C31 108.0(3) . . ?
C32 N3 C30 110.0(3) . . ?
C30 N3 Zn1 104.7(2) . . ?
S1 N1 Zn1 109.15(16) . . ?
C14 N1 Zn1 134.0(2) . . ?
C14 N1 S1 114.3(2) . . ?
C20 C15 C14 122.3(4) . . ?
C16 C15 C20 118.4(4) . . ?
C16 C15 C14 119.2(3) . . ?
C22 C21 C14 121.9(3) . . ?
C22 C21 C26 118.3(4) . . ?
C26 C21 C14 119.7(3) . . ?
C6 C1 Zn1 121.2(3) . . ?
C2 C1 Zn1 123.6(3) . . ?
C2 C1 C6 115.2(4) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C12 C7 S1 120.0(3) . . ?
C8 C7 S1 120.1(3) . . ?
C8 C7 C12 119.8(4) . . ?
N1 C14 C15 110.7(3) . . ?
N1 C14 C21 114.7(3) . . ?
N1 C14 H14 105.8 . . ?
C15 C14 H14 105.8 . . ?
C21 C14 C15 113.4(3) . . ?
C21 C14 H14 105.8 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 119.9(4) . . ?
C21 C22 C23 121.0(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.1(4) . . ?
C25 C26 H26 119.5 . . ?
C7 C12 H12 120.4 . . ?
C11 C12 C7 119.2(4) . . ?
C11 C12 H12 120.4 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 C6 H6 118.7 . . ?
C5 C6 C1 122.6(4) . . ?
C5 C6 H6 118.7 . . ?
N2 C29 H29A 109.3 . . ?
N2 C29 H29B 109.3 . . ?
N2 C29 C30 111.8(3) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.8(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.0 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.2 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(4) . . ?
C25 C24 H24 120.1 . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C11 C10 C9 117.4(4) . . ?
C11 C10 C13 121.0(4) . . ?
C9 C10 C13 121.5(4) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 C12 121.9(4) . . ?
C10 C11 H11 119.0 . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C1 C2 H2 118.4 . . ?
C1 C2 C3 123.2(4) . . ?
C3 C2 H2 118.4 . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C30 H30A 109.3 . . ?
N3 C30 H30B 109.3 . . ?
C29 C30 N3 111.7(3) . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3 120.5 . . ?
C8 C9 C10 122.1(4) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_smtbx_masks_special_details     ?
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 -0.364 0.250 259.3 50.4 ?
2 0.000 0.364 0.750 259.3 50.4 ?
3 0.500 0.136 0.250 259.3 50.4 ?
4 0.500 -0.136 0.750 259.3 50.4 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.996
_oxdiff_exptl_absorpt_empirical_full_min 0.510
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_twin_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2251617'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2023-03-25 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_date             2020-10-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H13 F10 N O2 S Zn'
_chemical_formula_sum            'C26 H13 F10 N O2 S Zn'
_chemical_formula_weight         658.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C104 H52 F40 N4 O8 S4 Zn4 '
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'
F F 0.0727 0.0534 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.67120(10)
_cell_length_b                   16.99090(10)
_cell_length_c                   12.47900(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.2700(10)
_cell_angle_gamma                90
_cell_volume                     2472.70(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16367
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      79.7330
_cell_measurement_theta_min      7.5780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.133
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.81a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -2 1 0.1407
2 -1 -2 0.1488
1 0 -2 0.1396
0 1 2 0.0629
-1 1 -1 0.1457
-1 -1 0 0.1534
1 1 0 0.1331
-1 0 2 0.1031
-2 1 2 0.1247
-1 1 2 0.0995
-1 1 -2 0.1387
1 -1 2 0.1204
0 0 1 0.0640
1 -1 -2 0.1304
2 -1 2 0.1351
-2 1 -1 0.1563
-1 0 -2 0.1447
2 -2 -1 0.1387
1 0 2 0.1154
-2 1 -2 0.1562
2 -1 1 0.1493
0 -1 -2 0.0924
0 1 0 0.0524
0 -1 0 0.0842
-1 1 0 0.1317
1 -2 -2 0.1153
-1 -2 -1 0.1349
0 1 -1 0.0794
-1 2 2 0.0945
0 -1 -1 0.0871
-2 -1 -2 0.1560
-2 -1 0 0.1684
-1 -2 -2 0.1298
-1 2 1 0.1038
1 -1 0 0.1326
-1 2 0 0.1107
1 2 2 0.1101
2 1 2 0.1414
0 -1 2 0.0799
-2 1 1 0.1405
-2 -2 -1 0.1493
0 2 1 0.0680
2 -1 -1 0.1467
0 -2 -1 0.0844
1 -2 -1 0.1228
-1 -2 0 0.1275
1 1 1 0.1358
-2 -1 -1 0.1626

_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.137
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0005 -1.9972 1.0007 0.1034 -0.0450 -0.3283
1.9991 -1.0001 -1.9989 -0.2638 0.0249 -0.2522
0.9991 -0.0011 -1.9994 -0.2541 0.0494 -0.0942
0.0006 1.0015 1.9984 0.2469 0.0895 0.0147
-1.0004 0.9982 -1.0002 -0.1131 0.0206 0.1703
-0.9997 -1.0004 0.0010 0.0071 -0.1389 0.0795
0.9997 1.0004 -0.0010 -0.0071 0.1389 -0.0795
-0.9991 0.0011 1.9994 0.2541 -0.0494 0.0942
-1.9991 1.0001 1.9989 0.2638 -0.0249 0.2522
-0.9993 1.0008 1.9987 0.2554 0.0323 0.1334
-1.0008 0.9973 -1.9998 -0.2360 0.0167 0.1826
1.0008 -0.9973 1.9998 0.2360 -0.0167 -0.1826
0.0004 0.0009 0.9996 0.1228 0.0039 -0.0123
0.9993 -1.0008 -1.9987 -0.2554 -0.0323 -0.1334
2.0007 -0.9966 1.9996 0.2275 0.0406 -0.3013
-2.0003 0.9975 -1.0000 -0.1047 -0.0367 0.2890
-1.0006 -0.0024 -1.9990 -0.2372 -0.0650 0.1433
1.9997 -1.9990 -0.9985 -0.1422 -0.0529 -0.3037
1.0006 0.0024 1.9990 0.2372 0.0650 -0.1433
-2.0007 0.9966 -1.9996 -0.2275 -0.0406 0.3013
2.0003 -0.9975 1.0000 0.1047 0.0367 -0.2890
-0.0006 -1.0015 -1.9984 -0.2469 -0.0895 -0.0147
-0.0002 0.9997 -0.0008 0.0013 0.0817 0.0393
0.0002 -0.9997 0.0008 -0.0013 -0.0817 -0.0393
-1.0001 0.9990 -0.0006 0.0097 0.0245 0.1580
0.9995 -2.0005 -1.9979 -0.2566 -0.1140 -0.1727
-0.9999 -2.0010 -0.9978 -0.1170 -0.2245 0.0525
-0.0006 0.9988 -1.0004 -0.1215 0.0778 0.0516
-0.9995 2.0005 1.9979 0.2566 0.1140 0.1727
-0.0002 -1.0006 -0.9988 -0.1241 -0.0856 -0.0270
-2.0003 -1.0028 -1.9980 -0.2301 -0.2039 0.2228
-1.9995 -1.0011 0.0012 0.0156 -0.1961 0.1982
-1.0002 -2.0019 -1.9974 -0.2398 -0.2284 0.0648
-0.9999 1.9996 0.9983 0.1338 0.1101 0.1850
1.0001 -0.9990 0.0006 -0.0097 -0.0245 -0.1580
-1.0002 1.9988 -0.0013 0.0110 0.1062 0.1973
1.0002 2.0019 1.9974 0.2398 0.2284 -0.0648
2.0003 1.0028 1.9980 0.2301 0.2039 -0.2228
0.0009 -0.9979 2.0000 0.2444 -0.0739 -0.0639
-1.9995 0.9993 0.9993 0.1409 -0.0288 0.2645
-1.9997 -2.0017 -0.9976 -0.1085 -0.2817 0.1713
-0.0000 2.0003 0.9980 0.1254 0.1673 0.0662
1.9995 -0.9993 -0.9993 -0.1409 0.0288 -0.2645
0.0000 -2.0003 -0.9980 -0.1254 -0.1673 -0.0662
0.9999 -1.9996 -0.9983 -0.1338 -0.1101 -0.1850
-0.9995 -2.0001 0.0018 0.0059 -0.2206 0.0402
1.0000 1.0013 0.9986 0.1157 0.1428 -0.0918
-1.9999 -1.0019 -0.9984 -0.1073 -0.2000 0.2105

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            45935
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.808
_diffrn_reflns_theta_min         4.398
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  77.00   0.50    0.59    --   47.83 -88.00-149.00  194
  2  ω     42.00 143.00   0.50    1.94    --  113.25 -88.00-149.00  202
  3  ω    101.00 171.00   0.50    1.94    --  113.25  88.00 -32.00  140
  4  ω    -35.00  52.00   0.50    0.59    --  -21.00  45.00  30.00  174
  5  ω    -69.00 -12.00   0.50    0.59    --  -21.00 125.00 120.00  114
  6  ω    -69.00 -12.00   0.50    0.59    --  -21.00 125.00  60.00  114
  7  ω    -69.00 -12.00   0.50    0.59    --  -21.00 125.00-150.00  114
  8  ω    -49.00  43.00   0.50    0.59    --  -21.00  88.00 -32.00  184
  9  ω    -27.00  23.00   0.50    0.59    --   47.83 -19.00-150.00  100
 10  ω     42.00  68.00   0.50    1.94    --  113.25 -61.00 120.00   52
 11  ω     42.00  68.00   0.50    1.94    --  113.25 -61.00-150.00   52
 12  ω     99.00 171.00   0.50    1.94    --  113.25  45.00 -90.00  144
 13  ω     42.00 102.00   0.50    1.94    --  113.25 -77.00 120.00  120
 14  ω     99.00 171.00   0.50    1.94    --  113.25  30.00 -60.00  144
 15  ω     42.00 102.00   0.50    1.94    --  113.25 -77.00 -30.00  120
 16  ω     42.00  68.00   0.50    1.94    --  113.25 -61.00-120.00   52
 17  ω     42.00  68.00   0.50    1.94    --  113.25 -61.00 -30.00   52
 18  ω     95.00 171.00   0.50    1.94    --  113.25 125.00 150.00  152
 19  ω     99.00 171.00   0.50    1.94    --  113.25  45.00 150.00  144
 20  ω     42.00 102.00   0.50    1.94    --  113.25 -77.00 -60.00  120
 21  ω     42.00  68.00   0.50    1.94    --  113.25 -61.00 -90.00   52
 22  ω     42.00  68.00   0.50    1.94    --  113.25 -61.00 150.00   52
 23  ω     42.00 102.00   0.50    1.94    --  113.25 -77.00-120.00  120
 24  ω     90.00 171.00   0.50    1.94    --  113.25  77.00  60.00  162
 25  ω     42.00  68.00   0.50    1.94    --  113.25 -61.00  30.00   52
 26  ω     42.00 106.00   0.50    1.94    --  113.25 -94.00 120.00  128
 27  ω     42.00  68.00   0.50    1.94    --  113.25 -61.00  90.00   52
 28  ω     25.00 110.00   0.50    0.59    --   47.83  77.00   0.00  170
 29  ω     25.00 121.00   0.50    0.59    --   47.83  77.00-120.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0083955000
_diffrn_orient_matrix_UB_12      0.0013752000
_diffrn_orient_matrix_UB_13      0.1228772000
_diffrn_orient_matrix_UB_21      0.0571710000
_diffrn_orient_matrix_UB_22      0.0817265000
_diffrn_orient_matrix_UB_23      0.0038146000
_diffrn_orient_matrix_UB_31      -0.1187919000
_diffrn_orient_matrix_UB_32      0.0392419000
_diffrn_orient_matrix_UB_33      -0.0122905000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                43344
_reflns_number_total             45935
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         45935
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1466P)²+2.0933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.2183
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6566(15)
 0.3434(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C7(H7), C13(H13), C12(H12), C10(H10), C1(H1), C5(H5), C4(H4), C6(H6),
 C3(H3)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.50756(4) 0.56114(3) 0.30109(4) 0.0261(2) Uani 1 1 d . . . . .
S1 S 0.34047(7) 0.55154(6) 0.50959(7) 0.0245(3) Uani 1 1 d . . . . .
F6 F 0.74382(19) 0.64361(15) 0.3049(2) 0.0375(6) Uani 1 1 d . . . . .
F10 F 0.35544(19) 0.71870(17) 0.3270(2) 0.0405(6) Uani 1 1 d . . . . .
F5 F 0.67919(19) 0.52924(17) 0.1293(2) 0.0394(6) Uani 1 1 d . . . . .
F9 F 0.4209(2) 0.86962(16) 0.3514(2) 0.0435(6) Uani 1 1 d . . . . .
F8 F 0.6466(2) 0.90829(16) 0.3538(2) 0.0453(7) Uani 1 1 d . . . . .
O2 O 0.3627(2) 0.54385(18) 0.3969(2) 0.0301(6) Uani 1 1 d . . . . .
F1 F 0.3284(2) 0.4205(2) 0.2336(2) 0.0508(8) Uani 1 1 d . . . . .
F7 F 0.8070(2) 0.79444(18) 0.3262(2) 0.0473(7) Uani 1 1 d . . . . .
F4 F 0.6843(2) 0.4242(2) -0.0329(2) 0.0507(7) Uani 1 1 d . . . . .
O1 O 0.3695(2) 0.48450(18) 0.5759(2) 0.0313(6) Uani 1 1 d . . . . .
F2 F 0.3353(3) 0.3163(2) 0.0725(3) 0.0582(8) Uani 1 1 d . . . . .
F3 F 0.5123(3) 0.31794(19) -0.0619(2) 0.0555(8) Uani 1 1 d . . . . .
N1 N 0.4203(3) 0.6246(2) 0.5542(3) 0.0285(7) Uani 1 1 d . . . . .
C8 C 0.1948(3) 0.5721(2) 0.5214(3) 0.0256(8) Uani 1 1 d . . . . .
C20 C 0.5925(3) 0.4761(3) 0.1184(3) 0.0295(8) Uani 1 1 d . . . . .
C26 C 0.4696(3) 0.7348(3) 0.3275(3) 0.0291(8) Uani 1 1 d . . . . .
C15 C 0.5043(3) 0.4786(3) 0.1897(3) 0.0280(8) Uani 1 1 d . . . . .
C2 C 0.4503(3) 0.7589(3) 0.6042(3) 0.0285(8) Uani 1 1 d . . . . .
C9 C 0.1386(3) 0.6197(3) 0.4444(3) 0.0302(9) Uani 1 1 d . . . . .
H9 H 0.177315 0.637609 0.383479 0.036 Uiso 1 1 calc R U . . .
C7 C 0.5682(3) 0.7508(3) 0.6231(3) 0.0334(9) Uani 1 1 d . . . . .
H7 H 0.602929 0.700293 0.620776 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5468(3) 0.6745(3) 0.3160(3) 0.0276(8) Uani 1 1 d . . . . .
C22 C 0.6598(3) 0.6981(3) 0.3166(3) 0.0291(8) Uani 1 1 d . . . . .
C13 C 0.1390(3) 0.5439(3) 0.6093(3) 0.0295(8) Uani 1 1 d . . . . .
H13 H 0.177672 0.510871 0.660371 0.035 Uiso 1 1 calc R U . . .
C12 C 0.0252(3) 0.5650(3) 0.6213(3) 0.0315(9) Uani 1 1 d . . . . .
H12 H -0.014211 0.545474 0.680897 0.038 Uiso 1 1 calc R U . . .
C25 C 0.5001(4) 0.8130(3) 0.3403(3) 0.0321(9) Uani 1 1 d . . . . .
C19 C 0.5969(4) 0.4235(3) 0.0346(3) 0.0345(9) Uani 1 1 d . . . . .
C10 C 0.0258(3) 0.6402(3) 0.4588(3) 0.0328(9) Uani 1 1 d . . . . .
H10 H -0.013091 0.672642 0.407118 0.039 Uiso 1 1 calc R U . . .
C1 C 0.3775(3) 0.6922(3) 0.5750(3) 0.0279(8) Uani 1 1 d . . . . .
H1 H 0.296629 0.698807 0.571135 0.034 Uiso 1 1 calc R U . . .
C23 C 0.6952(3) 0.7750(3) 0.3280(3) 0.0313(9) Uani 1 1 d . . . . .
C11 C -0.0323(3) 0.6141(3) 0.5479(3) 0.0313(9) Uani 1 1 d . . . . .
C18 C 0.5102(4) 0.3698(3) 0.0198(3) 0.0374(10) Uani 1 1 d . . . . .
C5 C 0.5839(4) 0.8904(3) 0.6487(4) 0.0432(11) Uani 1 1 d . . . . .
H5 H 0.630209 0.935466 0.663275 0.052 Uiso 1 1 calc R U . . .
C24 C 0.6142(4) 0.8328(3) 0.3412(3) 0.0323(9) Uani 1 1 d . . . . .
C16 C 0.4198(4) 0.4231(3) 0.1702(3) 0.0342(9) Uani 1 1 d . . . . .
C4 C 0.4672(4) 0.8990(3) 0.6309(4) 0.0431(11) Uani 1 1 d . . . . .
H4 H 0.433114 0.949762 0.633377 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6342(4) 0.8167(3) 0.6453(4) 0.0385(10) Uani 1 1 d . . . . .
H6 H 0.714586 0.811432 0.658404 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3999(4) 0.8334(3) 0.6094(4) 0.0359(9) Uani 1 1 d . . . . .
H3 H 0.319360 0.838918 0.598214 0.043 Uiso 1 1 calc R U . . .
C14 C -0.1541(3) 0.6389(3) 0.5653(4) 0.0406(11) Uani 1 1 d . . . . .
H14A H -0.186021 0.606388 0.621703 0.061 Uiso 1 1 calc R U . . .
H14B H -0.200131 0.632118 0.498523 0.061 Uiso 1 1 calc R U . . .
H14C H -0.155436 0.694337 0.586925 0.061 Uiso 1 1 calc R U . . .
C17 C 0.4205(4) 0.3689(3) 0.0877(4) 0.0375(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O2 2.130(3) . ?
Zn1 O1 2.201(3) 3_666 ?
Zn1 C15 1.974(4) . ?
Zn1 C21 1.986(4) . ?
S1 O2 1.446(3) . ?
S1 O1 1.440(3) . ?
S1 N1 1.636(3) . ?
S1 C8 1.748(4) . ?
F6 C22 1.360(5) . ?
F10 C26 1.360(5) . ?
F5 C20 1.358(5) . ?
F9 C25 1.344(5) . ?
F8 C24 1.344(5) . ?
F1 C16 1.354(5) . ?
F7 C23 1.347(5) . ?
F4 C19 1.347(5) . ?
O1 Zn1 2.201(3) 3_666 ?
F2 C17 1.345(5) . ?
F3 C18 1.348(5) . ?
N1 C1 1.283(5) . ?
C8 C9 1.399(6) . ?
C8 C13 1.383(6) . ?
C20 C15 1.388(6) . ?
C20 C19 1.378(6) . ?
C26 C21 1.376(6) . ?
C26 C25 1.383(6) . ?
C15 C16 1.380(6) . ?
C2 C7 1.395(6) . ?
C2 C1 1.455(6) . ?
C2 C3 1.397(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.381(6) . ?
C21 C22 1.379(6) . ?
C22 C23 1.376(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.389(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.392(6) . ?
C25 C24 1.373(6) . ?
C19 C18 1.370(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(6) . ?
C1 H1 0.9500 . ?
C23 C24 1.379(6) . ?
C11 C14 1.507(6) . ?
C18 C17 1.373(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.380(7) . ?
C5 C6 1.385(7) . ?
C16 C17 1.382(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.384(7) . ?
C6 H6 0.9500 . ?
C3 H3 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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 Zn1 O1 94.02(11) . 3_666 ?
C15 Zn1 O2 107.70(14) . . ?
C15 Zn1 O1 103.57(14) . 3_666 ?
C15 Zn1 C21 138.81(16) . . ?
C21 Zn1 O2 105.44(14) . . ?
C21 Zn1 O1 97.76(14) . 3_666 ?
O2 S1 N1 106.15(17) . . ?
O2 S1 C8 108.21(17) . . ?
O1 S1 O2 116.12(18) . . ?
O1 S1 N1 106.65(18) . . ?
O1 S1 C8 108.50(18) . . ?
N1 S1 C8 111.22(18) . . ?
S1 O2 Zn1 135.27(17) . . ?
S1 O1 Zn1 144.24(18) . 3_666 ?
C1 N1 S1 121.8(3) . . ?
C9 C8 S1 119.3(3) . . ?
C13 C8 S1 119.2(3) . . ?
C13 C8 C9 121.5(4) . . ?
F5 C20 C15 118.9(4) . . ?
F5 C20 C19 117.2(3) . . ?
C19 C20 C15 123.8(4) . . ?
F10 C26 C21 119.7(4) . . ?
F10 C26 C25 116.2(4) . . ?
C21 C26 C25 124.2(4) . . ?
C20 C15 Zn1 118.6(3) . . ?
C16 C15 Zn1 127.1(3) . . ?
C16 C15 C20 114.2(4) . . ?
C7 C2 C1 121.8(4) . . ?
C7 C2 C3 119.7(4) . . ?
C3 C2 C1 118.4(4) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.7 . . ?
C2 C7 H7 120.2 . . ?
C6 C7 C2 119.5(4) . . ?
C6 C7 H7 120.2 . . ?
C26 C21 Zn1 125.7(3) . . ?
C26 C21 C22 114.4(4) . . ?
C22 C21 Zn1 119.9(3) . . ?
F6 C22 C21 119.7(4) . . ?
F6 C22 C23 116.2(3) . . ?
C23 C22 C21 124.1(4) . . ?
C8 C13 H13 120.7 . . ?
C8 C13 C12 118.5(4) . . ?
C12 C13 H13 120.7 . . ?
C13 C12 H12 119.3 . . ?
C13 C12 C11 121.5(4) . . ?
C11 C12 H12 119.3 . . ?
F9 C25 C26 121.6(4) . . ?
F9 C25 C24 119.6(4) . . ?
C24 C25 C26 118.8(4) . . ?
F4 C19 C20 121.4(4) . . ?
F4 C19 C18 119.6(4) . . ?
C18 C19 C20 119.0(4) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.3(4) . . ?
C11 C10 H10 119.4 . . ?
N1 C1 C2 121.4(3) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
F7 C23 C22 121.3(4) . . ?
F7 C23 C24 119.8(4) . . ?
C22 C23 C24 119.0(4) . . ?
C12 C11 C10 118.5(4) . . ?
C12 C11 C14 120.4(4) . . ?
C10 C11 C14 121.1(4) . . ?
F3 C18 C19 120.1(4) . . ?
F3 C18 C17 119.8(4) . . ?
C19 C18 C17 120.1(4) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
F8 C24 C25 120.2(4) . . ?
F8 C24 C23 120.2(4) . . ?
C25 C24 C23 119.6(4) . . ?
F1 C16 C15 119.6(4) . . ?
F1 C16 C17 116.2(4) . . ?
C15 C16 C17 124.1(4) . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.6(5) . . ?
C3 C4 H4 120.2 . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F2 C17 C18 119.9(4) . . ?
F2 C17 C16 121.5(4) . . ?
C18 C17 C16 118.7(4) . . ?

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 C15 C16 F1 -2.1(6) . . . . ?
Zn1 C15 C16 C17 177.1(3) . . . . ?
Zn1 C21 C22 F6 1.3(5) . . . . ?
Zn1 C21 C22 C23 -179.1(3) . . . . ?
S1 N1 C1 C2 -173.7(3) . . . . ?
S1 C8 C9 C10 -175.4(3) . . . . ?
S1 C8 C13 C12 175.8(3) . . . . ?
F6 C22 C23 F7 0.7(6) . . . . ?
F6 C22 C23 C24 -179.3(4) . . . . ?
F10 C26 C21 Zn1 -1.5(5) . . . . ?
F10 C26 C21 C22 179.4(3) . . . . ?
F10 C26 C25 F9 0.0(6) . . . . ?
F10 C26 C25 C24 -179.9(3) . . . . ?
F5 C20 C15 Zn1 1.6(5) . . . . ?
F5 C20 C15 C16 178.8(4) . . . . ?
F5 C20 C19 F4 0.7(6) . . . . ?
F5 C20 C19 C18 -179.0(4) . . . . ?
F9 C25 C24 F8 0.4(6) . . . . ?
F9 C25 C24 C23 -178.9(4) . . . . ?
O2 S1 O1 Zn1 106.9(3) . . . 3_666 ?
O2 S1 N1 C1 105.4(3) . . . . ?
O2 S1 C8 C9 -35.9(4) . . . . ?
O2 S1 C8 C13 147.0(3) . . . . ?
F1 C16 C17 F2 -0.6(7) . . . . ?
F1 C16 C17 C18 178.9(4) . . . . ?
F7 C23 C24 F8 -0.9(6) . . . . ?
F7 C23 C24 C25 178.4(4) . . . . ?
F4 C19 C18 F3 0.0(6) . . . . ?
F4 C19 C18 C17 -179.6(4) . . . . ?
O1 S1 O2 Zn1 -85.0(3) . . . . ?
O1 S1 N1 C1 -130.2(3) . . . . ?
O1 S1 C8 C9 -162.7(3) . . . . ?
O1 S1 C8 C13 20.3(4) . . . . ?
F3 C18 C17 F2 0.1(7) . . . . ?
F3 C18 C17 C16 -179.4(4) . . . . ?
N1 S1 O2 Zn1 33.3(3) . . . . ?
N1 S1 O1 Zn1 -11.2(3) . . . 3_666 ?
N1 S1 C8 C9 80.3(4) . . . . ?
N1 S1 C8 C13 -96.7(4) . . . . ?
C8 S1 O2 Zn1 152.8(3) . . . . ?
C8 S1 O1 Zn1 -131.0(3) . . . 3_666 ?
C8 S1 N1 C1 -12.1(4) . . . . ?
C8 C9 C10 C11 -0.2(7) . . . . ?
C8 C13 C12 C11 -0.8(6) . . . . ?
C20 C15 C16 F1 -179.1(4) . . . . ?
C20 C15 C16 C17 0.2(7) . . . . ?
C20 C19 C18 F3 179.7(4) . . . . ?
C20 C19 C18 C17 0.1(6) . . . . ?
C26 C21 C22 F6 -179.5(3) . . . . ?
C26 C21 C22 C23 0.1(6) . . . . ?
C26 C25 C24 F8 -179.8(4) . . . . ?
C26 C25 C24 C23 0.9(6) . . . . ?
C15 C20 C19 F4 179.5(4) . . . . ?
C15 C20 C19 C18 -0.3(7) . . . . ?
C15 C16 C17 F2 -179.9(4) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
C2 C7 C6 C5 -0.1(7) . . . . ?
C9 C8 C13 C12 -1.1(6) . . . . ?
C9 C10 C11 C12 -1.6(7) . . . . ?
C9 C10 C11 C14 177.9(4) . . . . ?
C7 C2 C1 N1 -7.5(6) . . . . ?
C7 C2 C3 C4 1.4(6) . . . . ?
C21 C26 C25 F9 -179.9(4) . . . . ?
C21 C26 C25 C24 0.3(6) . . . . ?
C21 C22 C23 F7 -178.9(4) . . . . ?
C21 C22 C23 C24 1.0(6) . . . . ?
C22 C23 C24 F8 179.2(4) . . . . ?
C22 C23 C24 C25 -1.6(6) . . . . ?
C13 C8 C9 C10 1.6(6) . . . . ?
C13 C12 C11 C10 2.1(6) . . . . ?
C13 C12 C11 C14 -177.4(4) . . . . ?
C25 C26 C21 Zn1 178.4(3) . . . . ?
C25 C26 C21 C22 -0.8(6) . . . . ?
C19 C20 C15 Zn1 -177.1(3) . . . . ?
C19 C20 C15 C16 0.1(6) . . . . ?
C19 C18 C17 F2 179.7(4) . . . . ?
C19 C18 C17 C16 0.2(7) . . . . ?
C1 C2 C7 C6 176.7(4) . . . . ?
C1 C2 C3 C4 -176.3(4) . . . . ?
C5 C4 C3 C2 -0.9(7) . . . . ?
C4 C5 C6 C7 0.6(7) . . . . ?
C6 C5 C4 C3 -0.1(7) . . . . ?
C3 C2 C7 C6 -0.9(6) . . . . ?
C3 C2 C1 N1 170.2(4) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.483
_oxdiff_exptl_absorpt_empirical_full_min 0.549
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6566(15) 19140 7654 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3434(15) 19141 7654 nmt -0.9999 -0.0001 -0.0006 0.0003 -1.0000 -0.0005
0.0837 -0.0001 1.0000

_twin_special_details            
;
Component 2 rotated by 179.9880° 
around [-0.00 -0.00 1.00] (reciprocal) or [0.04 -0.00 1.00] (direct)
;
# start Validation Reply Form
_vrf_PLAT939_twin_twin1_hklf4    
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S .     117.53 Check 
RESPONSE: This is an artefact of the twin treatment. The weighting scheme 
coefficients are relatively small, not signalling other problems than 
intensity inaccuracies due to the twinning.  
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_22EH166_TK-138
_database_code_depnum_ccdc_archive 'CCDC 2251618'
loop_
_audit_author_name
_audit_author_address
'Lorraine A. Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2023-03-25 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;

_audit_creation_date             2023-03-20T11:59:21-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C76 H46 F20 N2 O4 S2 Zn4'
_chemical_formula_sum            'C76 H46 F20 N2 O4 S2 Zn4'
_chemical_formula_weight         1756.75

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.61445(7)
_cell_length_b                   17.36835(10)
_cell_length_c                   15.87255(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.2751(5)
_cell_angle_gamma                90
_cell_volume                     3471.87(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    59759
_cell_measurement_theta_min      2.529
_cell_measurement_theta_max      79.834

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.158
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_F_000             1760
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 1 0.1767
-1 1 2 0.1496
1 -1 -2 0.142
2 -1 2 0.1919
-2 1 -2 0.1995
-2 1 -1 0.2068
0 0 -1 0.1215
0 0 1 0.111
-2 1 2 0.1663
2 -1 -2 0.1551
2 -1 0 0.1711
1 0 -2 0.1415
-1 0 2 0.1357
-1 0 1 0.1631
-2 0 1 0.1813
2 0 -1 0.1731
1 0 -1 0.1556
-1 0 0 0.2181
1 0 0 0.1933
2 1 -2 0.1643
0 1 -2 0.1127
1 1 -2 0.1442
2 1 -1 0.1823
-2 -1 1 0.1864
2 1 0 0.1981
1 1 -1 0.1756
-1 -1 1 0.1571
-2 -2 1 0.18
2 2 -1 0.1894
0 1 -1 0.1071
0 -1 1 0.0509
-1 7 -8 0.1045
7 5 0 0.1951
-1 -1 0 0.1983
1 1 0 0.1959
0 9 -6 0.1203
-2 8 -7 0.1137
6 8 3 0.1926
-1 10 -4 0.1408
5 8 3 0.185
2 8 6 0.1511
-4 8 -4 0.149
0 -10 -4 0.1128
-1 -2 -2 0.1551
1 -2 1 0.1142
0 2 1 0.1378
0 -2 -1 0.1138
0 1 1 0.1176
0 -1 -1 0.1076
1 -1 0 0.1449
2 -2 -1 0.147
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9993 1.0012 1.0008 -0.1645 0.0518 -0.0343
-0.9985 1.0019 2.0004 -0.2312 0.0563 0.0364
0.9985 -1.0019 -2.0004 0.2312 -0.0563 -0.0364
2.0019 -0.9990 1.9965 0.0452 -0.0007 0.3299
-2.0019 0.9990 -1.9965 -0.0452 0.0007 -0.3299
-2.0010 0.9997 -0.9969 -0.1119 0.0053 -0.2592
-0.0009 -0.0007 -0.9996 0.0667 -0.0046 -0.0707
0.0009 0.0007 0.9996 -0.0667 0.0046 0.0707
-1.9984 1.0019 2.0021 -0.3121 0.0191 -0.0471
1.9984 -1.0019 -2.0021 0.3121 -0.0191 0.0471
2.0001 -1.0004 -0.0028 0.1787 -0.0099 0.1885
0.9981 -0.0014 -2.0009 0.2144 0.0281 -0.0578
-0.9981 0.0014 2.0009 -0.2144 -0.0281 0.0578
-0.9990 0.0006 1.0013 -0.1477 -0.0327 -0.0129
-1.9989 0.0006 1.0029 -0.2286 -0.0700 -0.0964
1.9989 -0.0006 -1.0029 0.2286 0.0700 0.0964
0.9990 -0.0006 -1.0013 0.1477 0.0327 0.0129
-0.9999 -0.0001 0.0016 -0.0809 -0.0373 -0.0836
0.9999 0.0001 -0.0016 0.0809 0.0373 0.0836
1.9977 0.9993 -2.0030 0.2786 0.1499 0.0044
-0.0021 0.9991 -1.9998 0.1167 0.0753 -0.1628
0.9978 0.9992 -2.0014 0.1977 0.1126 -0.0792
1.9986 1.0000 -1.0034 0.2119 0.1544 0.0751
-1.9986 -1.0000 1.0034 -0.2119 -0.1544 -0.0751
1.9995 1.0008 -0.0037 0.1451 0.1590 0.1457
0.9987 0.9999 -1.0017 0.1309 0.1172 -0.0085
-0.9987 -0.9999 1.0017 -0.1309 -0.1172 0.0085
-1.9983 -2.0006 1.0038 -0.1951 -0.2389 -0.0537
1.9983 2.0006 -1.0038 0.1951 0.2389 0.0537
-0.0012 0.9999 -1.0001 0.0500 0.0799 -0.0921
0.0012 -0.9999 1.0001 -0.0500 -0.0799 0.0921
-1.1697 6.5974 -8.1130 0.3369 0.4770 -0.8117
7.2053 5.3329 0.0540 0.4895 0.7191 0.4932
-0.9996 -1.0007 0.0021 -0.0642 -0.1217 -0.0622
0.9996 1.0007 -0.0021 0.0642 0.1217 0.0622
-0.0082 9.0009 -6.0021 0.2495 0.7327 -0.6166
-2.0086 7.9994 -6.9981 0.1711 0.5691 -0.8330
5.9994 8.0074 2.9854 0.1513 0.9131 0.5424
-1.0067 10.0028 -4.0017 0.0183 0.7890 -0.5802
4.9995 8.0073 2.9870 0.0704 0.8758 0.4588
2.0281 8.4152 6.2071 -0.3918 0.8139 0.4290
-4.4704 8.1983 -3.9681 -0.2337 0.5077 -0.8292
-0.1125 -10.4070 -3.9541 0.4296 -0.9005 -0.0670
-1.0010 -2.0027 -1.9967 0.0861 -0.2154 -0.1822
1.0014 -2.0003 0.9990 0.0477 -0.1271 0.1970
0.0002 2.0019 0.9987 -0.1003 0.1735 0.0279
-0.0002 -2.0019 -0.9987 0.1003 -0.1735 -0.0279
0.0005 1.0013 0.9992 -0.0835 0.0890 0.0493
-0.0005 -1.0013 -0.9992 0.0835 -0.0890 -0.0493
1.0002 -1.0005 -0.0011 0.0977 -0.0472 0.1050
1.9996 -2.0017 -1.0019 0.2622 -0.0989 0.1392

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.081
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.42.86a (Rigaku Oxford Diffraction, 2023)
        Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.367
_shelx_estimated_absorpt_T_max   0.642
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.714
_oxdiff_exptl_absorpt_empirical_full_min 0.834

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0808502
_diffrn_orient_matrix_ub_12      -0.0167637
_diffrn_orient_matrix_ub_13      -0.0668188
_diffrn_orient_matrix_ub_21      0.0372846
_diffrn_orient_matrix_ub_22      0.0844266
_diffrn_orient_matrix_ub_23      0.0044828
_diffrn_orient_matrix_ub_31      0.0836902
_diffrn_orient_matrix_ub_32      -0.0213128
_diffrn_orient_matrix_ub_33      0.0706571
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_number            69714
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.776
_diffrn_reflns_theta_max         74.494
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             7101
_reflns_number_gt                7079
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00   1.00   0.50    0.15    --  -23.00 107.00 150.00  120
  2  ω     20.00  84.00   0.50    0.15    --   47.92-107.00  52.00  128
  3  ω     44.00 107.00   0.50    0.60    --  113.25-107.00  52.00  126
  4  ω    105.00 177.00   0.50    0.60    --  113.25 107.00 150.00  144
  5  ω    -36.00  49.00   0.50    0.15    --  -23.00  45.00 -90.00  170
  6  ω    -94.00  -8.00   0.50    0.15    --  -23.00 -57.00  90.00  172
  7  ω    -97.00 -10.00   0.50    0.15    --  -23.00 -30.00 -60.00  174
  8  ω    -68.00 -12.00   0.50    0.15    --  -23.00 125.00 -60.00  112
  9  ω     -1.00  80.00   0.50    0.15    --   47.92 -99.00  60.00  162
 10  ω     -1.00  80.00   0.50    0.15    --   47.92 -99.00-150.00  162
 11  ω    -26.00  23.00   0.50    0.15    --   47.92 -19.00 150.00   98
 12  ω    -26.00  23.00   0.50    0.15    --   47.92 -19.00 -30.00   98
 13  ω     33.00 120.00   0.50    0.15    --   47.92  57.00 -90.00  174
 14  ω    -26.00  23.00   0.50    0.15    --   47.92 -19.00-120.00   98
 15  ω     97.00 177.00   0.50    0.60    --  113.25  61.00-180.00  160
 16  ω    100.00 177.00   0.50    0.60    --  113.25  15.00  60.00  154
 17  ω     97.00 177.00   0.50    0.60    --  113.25  61.00-120.00  160
 18  ω     42.00 106.00   0.50    0.60    --  113.25 -94.00  90.00  128
 19  ω    101.00 177.00   0.50    0.60    --  113.25  30.00 150.00  152
 20  ω    101.00 177.00   0.50    0.60    --  113.25  30.00-120.00  152
 21  ω     42.00  68.00   0.50    0.60    --  113.25 -61.00-150.00   52
 22  ω     42.00 106.00   0.50    0.60    --  113.25 -94.00 120.00  128
 23  ω     42.00 106.00   0.50    0.60    --  113.25 -94.00 -60.00  128
 24  ω     42.00 106.00   0.50    0.60    --  113.25 -94.00  60.00  128
 25  ω     97.00 177.00   0.50    0.60    --  113.25  61.00  90.00  160
 26  ω     42.00 102.00   0.50    0.60    --  113.25 -77.00  30.00  120
 27  ω     91.00 177.00   0.50    0.60    --  113.25  77.00-120.00  172
 28  ω     42.00 106.00   0.50    0.60    --  113.25 -94.00-150.00  128
 29  ω     42.00 106.00   0.50    0.60    --  113.25 -94.00  30.00  128
 30  ω     91.00 177.00   0.50    0.60    --  113.25  77.00-150.00  172
 31  ω    101.00 177.00   0.50    0.60    --  113.25  45.00-150.00  152
 32  ω     42.00 102.00   0.50    0.60    --  113.25 -77.00  60.00  120
 33  ω     42.00 106.00   0.50    0.60    --  113.25 -94.00 -30.00  128
 34  ω     42.00 106.00   0.50    0.60    --  113.25 -94.00 150.00  128
 35  ω     42.00 106.00   0.50    0.60    --  113.25 -94.00 -90.00  128
 36  ω     42.00  68.00   0.50    0.60    --  113.25 -61.00 -30.00   52
 37  ω     97.00 177.00   0.50    0.60    --  113.25  61.00 -90.00  160
 38  ω    100.00 177.00   0.50    0.60    --  113.25  15.00  90.00  154
 39  ω     42.00 102.00   0.50    0.60    --  113.25 -77.00  90.00  120
 40  ω     42.00 106.00   0.50    0.60    --  113.25 -94.00   0.00  128
 41  ω     42.00 106.00   0.50    0.60    --  113.25 -94.00-120.00  128
 42  ω     42.00 102.00   0.50    0.60    --  113.25 -77.00 120.00  120
 43  ω    110.00 174.00   0.50    0.60    --  113.25  30.00-180.00  128
 44  ω    102.00 171.00   0.50    0.60    --  113.25  30.00  30.00  138
 45  ω     44.00 105.00   0.50    0.60    --  113.25 -94.00-180.00  122
 46  ω     42.00  68.00   0.50    0.60    --  113.25 -61.00 120.00   52
 47  ω    142.00 167.00   0.50    0.60    --  113.25  54.00 -42.00   50
 48  ω     42.00  67.00   0.50    0.60    --  113.25 -61.00 150.00   50
 49  ω     42.00  67.00   0.50    0.60    --  113.25 -61.00-120.00   50
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/2
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+2.3893P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.00107(4)
_refine_ls_number_reflns         7101
_refine_ls_number_parameters     489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0684
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.34
_refine_diff_density_rms         0.047

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C18(H18), C12(H12), C15(H15), C32(H32), C8(H8), C26(H26), C17(H17),
 C28(H28), C29(H29), C11(H11), C31(H31), C30(H30), C22(H22), C9(H9), C25(H25),
 C10(H10), C24(H24), C23(H23)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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_
_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 0.67835(2) 0.47638(2) 0.55474(2) 0.02486(7) Uani 1 1 d . . . . .
Zn2 Zn 0.40127(2) 0.54801(2) 0.27535(2) 0.02731(7) Uani 1 1 d . . . . .
S1 S 0.53289(3) 0.42852(2) 0.38492(2) 0.02403(9) Uani 1 1 d . . . . .
O1 O 0.63220(9) 0.44758(7) 0.43254(7) 0.0296(2) Uani 1 1 d . . . . .
F34 F 0.29523(10) 0.42772(6) 0.14874(7) 0.0441(3) Uani 1 1 d . . . . .
F38 F 0.33315(10) 0.69748(6) 0.17063(7) 0.0451(3) Uani 1 1 d . . . . .
O2 O 0.43698(9) 0.44106(7) 0.43020(7) 0.0293(2) Uani 1 1 d . . . . .
F2 F 0.82513(11) 0.53990(8) 0.40491(8) 0.0552(3) Uani 1 1 d . . . . .
F37 F 0.20561(11) 0.71548(8) 0.03200(8) 0.0537(3) Uani 1 1 d . . . . .
F36 F 0.11486(11) 0.59011(9) -0.04683(8) 0.0624(4) Uani 1 1 d . . . . .
F3 F 1.01286(11) 0.61198(8) 0.41764(11) 0.0647(4) Uani 1 1 d . . . . .
F35 F 0.16365(12) 0.44697(8) 0.01031(8) 0.0608(4) Uani 1 1 d . . . . .
F4 F 1.10637(10) 0.64537(8) 0.57185(13) 0.0735(5) Uani 1 1 d . . . . .
N1 N 0.52082(11) 0.47470(8) 0.29974(8) 0.0268(3) Uani 1 1 d . . . . .
F6 F 0.81774(12) 0.53662(11) 0.70150(9) 0.0709(5) Uani 1 1 d . . . . .
F5 F 1.00539(13) 0.61004(12) 0.71391(12) 0.0910(6) Uani 1 1 d . . . . .
C33 C 0.31939(13) 0.56137(10) 0.16589(10) 0.0302(3) Uani 1 1 d . . . . .
C13 C 0.53705(13) 0.32851(9) 0.36685(10) 0.0266(3) Uani 1 1 d . . . . .
C7 C 0.63698(13) 0.38112(9) 0.62269(10) 0.0280(3) Uani 1 1 d . . . . .
C14 C 0.62984(14) 0.28725(11) 0.38292(11) 0.0325(4) Uani 1 1 d . . . . .
H14 H 0.692168 0.31204 0.405761 0.039 Uiso 1 1 calc R U . . .
C1 C 0.81376(13) 0.53493(10) 0.55307(12) 0.0320(4) Uani 1 1 d . . . . .
C18 C 0.44567(14) 0.29254(11) 0.33363(12) 0.0353(4) Uani 1 1 d . . . . .
H18 H 0.381934 0.321009 0.323352 0.042 Uiso 1 1 calc R U . . .
C12 C 0.54161(14) 0.34373(11) 0.59600(10) 0.0328(4) Uani 1 1 d . . . . .
H12 H 0.479953 0.373709 0.582575 0.039 Uiso 1 1 calc R U . . .
C20 C 0.61820(13) 0.47815(10) 0.24965(10) 0.0303(3) Uani 1 1 d . . . . .
H20 H 0.679729 0.491422 0.289527 0.036 Uiso 1 1 calc R U . . .
C27 C 0.60297(13) 0.54429(11) 0.18722(11) 0.0315(4) Uani 1 1 d . . . . .
C38 C 0.29483(14) 0.63276(11) 0.13194(11) 0.0340(4) Uani 1 1 d . . . . .
C15 C 0.63028(16) 0.20901(11) 0.36512(12) 0.0397(4) Uani 1 1 d . . . . .
H15 H 0.693505 0.18026 0.376689 0.048 Uiso 1 1 calc R U . . .
C16 C 0.54080(17) 0.17193(11) 0.33091(12) 0.0399(4) Uani 1 1 d . . . . .
C34 C 0.27435(15) 0.50051(11) 0.12167(11) 0.0338(4) Uani 1 1 d . . . . .
C21 C 0.64248(15) 0.40177(11) 0.20907(11) 0.0353(4) Uani 1 1 d . . . . .
C32 C 0.59860(15) 0.61919(12) 0.21834(12) 0.0382(4) Uani 1 1 d . . . . .
H32 H 0.608507 0.62794 0.277345 0.046 Uiso 1 1 calc R U . . .
C2 C 0.86641(14) 0.55631(10) 0.48331(13) 0.0364(4) Uani 1 1 d . . . . .
C37 C 0.22872(16) 0.64392(12) 0.06031(12) 0.0389(4) Uani 1 1 d . . . . .
C8 C 0.72622(15) 0.33348(11) 0.64016(12) 0.0365(4) Uani 1 1 d . . . . .
H8 H 0.792202 0.356483 0.657586 0.044 Uiso 1 1 calc R U . . .
C36 C 0.18356(16) 0.58093(13) 0.02016(12) 0.0425(5) Uani 1 1 d . . . . .
C26 C 0.56340(17) 0.35652(12) 0.17065(11) 0.0409(4) Uani 1 1 d . . . . .
H26 H 0.49193 0.373999 0.168094 0.049 Uiso 1 1 calc R U . . .
C17 C 0.44874(16) 0.21496(12) 0.31579(12) 0.0399(4) Uani 1 1 d . . . . .
H17 H 0.386487 0.190291 0.29262 0.048 Uiso 1 1 calc R U . . .
C35 C 0.20724(16) 0.50824(13) 0.05021(11) 0.0403(4) Uani 1 1 d . . . . .
C28 C 0.59260(16) 0.53308(12) 0.10038(12) 0.0401(4) Uani 1 1 d . . . . .
H28 H 0.597601 0.482666 0.077732 0.048 Uiso 1 1 calc R U . . .
C29 C 0.57492(18) 0.59563(13) 0.04663(13) 0.0473(5) Uani 1 1 d . . . . .
H29 H 0.567642 0.587587 -0.012616 0.057 Uiso 1 1 calc R U . . .
C11 C 0.53579(19) 0.26449(13) 0.58893(13) 0.0491(5) Uani 1 1 d . . . . .
H11 H 0.470596 0.240566 0.571085 0.059 Uiso 1 1 calc R U . . .
C3 C 0.96354(15) 0.59390(11) 0.48791(15) 0.0441(5) Uani 1 1 d . . . . .
C31 C 0.58007(18) 0.68088(12) 0.16458(14) 0.0468(5) Uani 1 1 d . . . . .
H31 H 0.575704 0.731502 0.186773 0.056 Uiso 1 1 calc R U . . .
C30 C 0.56787(18) 0.66893(13) 0.07844(14) 0.0483(5) Uani 1 1 d . . . . .
H30 H 0.554671 0.711232 0.041378 0.058 Uiso 1 1 calc R U . . .
C22 C 0.74704(18) 0.37596(14) 0.21130(14) 0.0492(5) Uani 1 1 d . . . . .
H22 H 0.802193 0.40667 0.236994 0.059 Uiso 1 1 calc R U . . .
C6 C 0.86401(16) 0.55493(13) 0.62884(14) 0.0449(5) Uani 1 1 d . . . . .
C4 C 1.01044(15) 0.61109(12) 0.56600(18) 0.0507(6) Uani 1 1 d . . . . .
C9 C 0.7203(2) 0.25456(13) 0.63265(16) 0.0542(6) Uani 1 1 d . . . . .
H9 H 0.78169 0.223902 0.644525 0.065 Uiso 1 1 calc R U . . .
C25 C 0.5876(2) 0.28590(13) 0.13589(13) 0.0564(6) Uani 1 1 d . . . . .
H25 H 0.532807 0.255117 0.109778 0.068 Uiso 1 1 calc R U . . .
C10 C 0.6250(2) 0.22011(13) 0.60786(17) 0.0606(6) Uani 1 1 d . . . . .
H10 H 0.620622 0.165618 0.603779 0.073 Uiso 1 1 calc R U . . .
C19 C 0.5432(2) 0.08719(13) 0.30917(16) 0.0610(6) Uani 1 1 d . . . . .
H19A H 0.596322 0.061121 0.346506 0.091 Uiso 1 1 calc R U . . .
H19B H 0.56158 0.080962 0.250407 0.091 Uiso 1 1 calc R U . . .
H19C H 0.473118 0.064568 0.316514 0.091 Uiso 1 1 calc R U . . .
C5 C 0.96053(17) 0.59259(15) 0.63746(17) 0.0555(6) Uani 1 1 d . . . . .
C24 C 0.6917(3) 0.26028(16) 0.13924(16) 0.0701(9) Uani 1 1 d . . . . .
H24 H 0.708353 0.211596 0.116157 0.084 Uiso 1 1 calc R U . . .
C23 C 0.7707(2) 0.30554(17) 0.17608(18) 0.0679(8) Uani 1 1 d . . . . .
H23 H 0.842284 0.288348 0.177394 0.081 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Zn2 2.9615(3) 3_666 ?
Zn1 O1 2.0548(11) . ?
Zn1 O2 2.0663(11) 3_666 ?
Zn1 C7 2.0584(17) . ?
Zn1 C1 1.9894(17) . ?
Zn2 N1 1.9946(14) . ?
Zn2 C33 1.9836(16) . ?
Zn2 C7 2.1111(16) 3_666 ?
S1 O1 1.4636(12) . ?
S1 O2 1.4585(12) . ?
S1 N1 1.5719(14) . ?
S1 C13 1.7618(17) . ?
F34 C34 1.356(2) . ?
F38 C38 1.357(2) . ?
F2 C2 1.352(2) . ?
F37 C37 1.348(2) . ?
F36 C36 1.342(2) . ?
F3 C3 1.345(3) . ?
F35 C35 1.340(2) . ?
F4 C4 1.347(2) . ?
N1 C20 1.502(2) . ?
F6 C6 1.360(3) . ?
F5 C5 1.344(3) . ?
C33 C38 1.380(2) . ?
C33 C34 1.374(3) . ?
C13 C14 1.384(2) . ?
C13 C18 1.388(2) . ?
C7 C12 1.411(2) . ?
C7 C8 1.412(2) . ?
C14 H14 0.95 . ?
C14 C15 1.388(3) . ?
C1 C2 1.374(3) . ?
C1 C6 1.372(3) . ?
C18 H18 0.95 . ?
C18 C17 1.378(3) . ?
C12 H12 0.95 . ?
C12 C11 1.383(3) . ?
C20 H20 1 . ?
C20 C27 1.522(2) . ?
C20 C21 1.514(3) . ?
C27 C32 1.394(3) . ?
C27 C28 1.391(3) . ?
C38 C37 1.385(3) . ?
C15 H15 0.95 . ?
C15 C16 1.383(3) . ?
C16 C17 1.390(3) . ?
C16 C19 1.512(3) . ?
C34 C35 1.383(2) . ?
C21 C26 1.384(3) . ?
C21 C22 1.392(3) . ?
C32 H32 0.95 . ?
C32 C31 1.381(3) . ?
C2 C3 1.387(3) . ?
C37 C36 1.373(3) . ?
C8 H8 0.95 . ?
C8 C9 1.378(3) . ?
C36 C35 1.376(3) . ?
C26 H26 0.95 . ?
C26 C25 1.386(3) . ?
C17 H17 0.95 . ?
C28 H28 0.95 . ?
C28 C29 1.391(3) . ?
C29 H29 0.95 . ?
C29 C30 1.374(3) . ?
C11 H11 0.95 . ?
C11 C10 1.383(4) . ?
C3 C4 1.375(3) . ?
C31 H31 0.95 . ?
C31 C30 1.383(3) . ?
C30 H30 0.95 . ?
C22 H22 0.95 . ?
C22 C23 1.384(4) . ?
C6 C5 1.382(3) . ?
C4 C5 1.367(4) . ?
C9 H9 0.95 . ?
C9 C10 1.380(4) . ?
C25 H25 0.95 . ?
C25 C24 1.384(4) . ?
C10 H10 0.95 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C24 H24 0.95 . ?
C24 C23 1.374(5) . ?
C23 H23 0.95 . ?

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 Zn2 137.07(3) . 3_666 ?
O1 Zn1 O2 96.59(5) . 3_666 ?
O1 Zn1 C7 103.43(6) . . ?
O2 Zn1 Zn2 73.52(3) 3_666 3_666 ?
C7 Zn1 Zn2 45.46(5) . 3_666 ?
C7 Zn1 O2 107.21(6) . 3_666 ?
C1 Zn1 Zn2 114.92(6) . 3_666 ?
C1 Zn1 O1 108.00(6) . . ?
C1 Zn1 O2 104.92(6) . 3_666 ?
C1 Zn1 C7 131.41(7) . . ?
N1 Zn2 Zn1 91.37(4) . 3_666 ?
N1 Zn2 C7 115.26(6) . 3_666 ?
C33 Zn2 Zn1 128.88(5) . 3_666 ?
C33 Zn2 N1 126.50(6) . . ?
C33 Zn2 C7 118.22(7) . 3_666 ?
C7 Zn2 Zn1 44.03(4) 3_666 3_666 ?
O1 S1 N1 111.52(7) . . ?
O1 S1 C13 105.93(7) . . ?
O2 S1 O1 114.92(7) . . ?
O2 S1 N1 107.78(7) . . ?
O2 S1 C13 105.11(7) . . ?
N1 S1 C13 111.43(7) . . ?
S1 O1 Zn1 136.94(8) . . ?
S1 O2 Zn1 140.35(7) . 3_666 ?
S1 N1 Zn2 121.85(8) . . ?
C20 N1 Zn2 120.26(10) . . ?
C20 N1 S1 115.70(11) . . ?
C38 C33 Zn2 122.76(13) . . ?
C34 C33 Zn2 122.48(13) . . ?
C34 C33 C38 114.50(15) . . ?
C14 C13 S1 120.89(13) . . ?
C14 C13 C18 120.81(16) . . ?
C18 C13 S1 118.27(13) . . ?
Zn1 C7 Zn2 90.51(6) . 3_666 ?
C12 C7 Zn1 116.74(12) . . ?
C12 C7 Zn2 105.68(12) . 3_666 ?
C12 C7 C8 116.48(16) . . ?
C8 C7 Zn1 110.54(12) . . ?
C8 C7 Zn2 113.94(12) . 3_666 ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.86(17) . . ?
C15 C14 H14 120.6 . . ?
C2 C1 Zn1 127.13(14) . . ?
C6 C1 Zn1 118.15(15) . . ?
C6 C1 C2 114.68(17) . . ?
C13 C18 H18 120.5 . . ?
C17 C18 C13 119.05(17) . . ?
C17 C18 H18 120.5 . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.54(19) . . ?
C11 C12 H12 119.2 . . ?
N1 C20 H20 107.6 . . ?
N1 C20 C27 107.34(13) . . ?
N1 C20 C21 112.44(14) . . ?
C27 C20 H20 107.6 . . ?
C21 C20 H20 107.6 . . ?
C21 C20 C27 113.92(14) . . ?
C32 C27 C20 118.67(15) . . ?
C28 C27 C20 122.74(17) . . ?
C28 C27 C32 118.59(17) . . ?
F38 C38 C33 120.10(15) . . ?
F38 C38 C37 115.97(16) . . ?
C33 C38 C37 123.89(18) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.54(17) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 118.18(17) . . ?
C15 C16 C19 121.1(2) . . ?
C17 C16 C19 120.7(2) . . ?
F34 C34 C33 119.22(15) . . ?
F34 C34 C35 116.69(17) . . ?
C33 C34 C35 124.09(18) . . ?
C26 C21 C20 121.80(16) . . ?
C26 C21 C22 119.1(2) . . ?
C22 C21 C20 119.08(19) . . ?
C27 C32 H32 119.5 . . ?
C31 C32 C27 120.91(18) . . ?
C31 C32 H32 119.5 . . ?
F2 C2 C1 120.41(16) . . ?
F2 C2 C3 116.14(18) . . ?
C1 C2 C3 123.44(19) . . ?
F37 C37 C38 120.77(19) . . ?
F37 C37 C36 120.25(17) . . ?
C36 C37 C38 118.93(18) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.83(19) . . ?
C9 C8 H8 119.1 . . ?
F36 C36 C37 120.32(19) . . ?
F36 C36 C35 120.1(2) . . ?
C37 C36 C35 119.60(17) . . ?
C21 C26 H26 119.7 . . ?
C21 C26 C25 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C18 C17 C16 121.55(18) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
F35 C35 C34 121.74(19) . . ?
F35 C35 C36 119.31(17) . . ?
C36 C35 C34 118.94(18) . . ?
C27 C28 H28 120 . . ?
C27 C28 C29 120.07(19) . . ?
C29 C28 H28 120 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.63(19) . . ?
C30 C29 H29 119.7 . . ?
C12 C11 H11 120 . . ?
C12 C11 C10 119.9(2) . . ?
C10 C11 H11 120 . . ?
F3 C3 C2 121.0(2) . . ?
F3 C3 C4 120.08(19) . . ?
C4 C3 C2 118.9(2) . . ?
C32 C31 H31 120 . . ?
C32 C31 C30 120.0(2) . . ?
C30 C31 H31 120 . . ?
C29 C30 C31 119.76(19) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C21 C22 H22 120 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120 . . ?
F6 C6 C1 119.03(17) . . ?
F6 C6 C5 116.4(2) . . ?
C1 C6 C5 124.5(2) . . ?
F4 C4 C3 119.8(2) . . ?
F4 C4 C5 120.1(2) . . ?
C5 C4 C3 120.14(18) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.9(2) . . ?
C10 C9 H9 120.1 . . ?
C26 C25 H25 120 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10 119.8 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F5 C5 C6 121.3(2) . . ?
F5 C5 C4 120.4(2) . . ?
C4 C5 C6 118.3(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.7(2) . . ?
C23 C24 H24 120.1 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?

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 C7 C12 C11 134.78(16) . . . . ?
Zn1 C7 C8 C9 -137.18(18) . . . . ?
Zn1 C1 C2 F2 2.2(3) . . . . ?
Zn1 C1 C2 C3 -176.66(14) . . . . ?
Zn1 C1 C6 F6 -2.4(3) . . . . ?
Zn1 C1 C6 C5 177.11(19) . . . . ?
Zn2 N1 C20 C27 1.43(17) . . . . ?
Zn2 N1 C20 C21 -124.62(13) . . . . ?
Zn2 C33 C38 F38 4.6(2) . . . . ?
Zn2 C33 C38 C37 -173.03(15) . . . . ?
Zn2 C33 C34 F34 -7.0(2) . . . . ?
Zn2 C33 C34 C35 172.59(15) . . . . ?
Zn2 C7 C12 C11 -126.49(16) 3_666 . . . ?
Zn2 C7 C8 C9 122.64(19) 3_666 . . . ?
S1 N1 C20 C27 -162.05(12) . . . . ?
S1 N1 C20 C21 71.90(16) . . . . ?
S1 C13 C14 C15 -177.90(14) . . . . ?
S1 C13 C18 C17 177.31(14) . . . . ?
O1 S1 O2 Zn1 94.60(12) . . . 3_666 ?
O1 S1 N1 Zn2 -118.55(9) . . . . ?
O1 S1 N1 C20 44.64(14) . . . . ?
O1 S1 C13 C14 -11.35(16) . . . . ?
O1 S1 C13 C18 170.58(13) . . . . ?
F34 C34 C35 F35 1.0(3) . . . . ?
F34 C34 C35 C36 -179.99(17) . . . . ?
F38 C38 C37 F37 0.3(3) . . . . ?
F38 C38 C37 C36 -177.24(17) . . . . ?
O2 S1 O1 Zn1 9.33(14) . . . . ?
O2 S1 N1 Zn2 8.47(11) . . . . ?
O2 S1 N1 C20 171.66(11) . . . . ?
O2 S1 C13 C14 -133.41(14) . . . . ?
O2 S1 C13 C18 48.51(15) . . . . ?
F2 C2 C3 F3 -0.5(3) . . . . ?
F2 C2 C3 C4 -178.99(18) . . . . ?
F37 C37 C36 F36 -1.0(3) . . . . ?
F37 C37 C36 C35 -179.47(18) . . . . ?
F36 C36 C35 F35 2.1(3) . . . . ?
F36 C36 C35 C34 -176.99(18) . . . . ?
F3 C3 C4 F4 -0.7(3) . . . . ?
F3 C3 C4 C5 -179.8(2) . . . . ?
F4 C4 C5 F5 1.6(4) . . . . ?
F4 C4 C5 C6 -177.6(2) . . . . ?
N1 S1 O1 Zn1 132.36(10) . . . . ?
N1 S1 O2 Zn1 -30.41(14) . . . 3_666 ?
N1 S1 C13 C14 110.11(14) . . . . ?
N1 S1 C13 C18 -67.96(15) . . . . ?
N1 C20 C27 C32 65.8(2) . . . . ?
N1 C20 C27 C28 -113.82(18) . . . . ?
N1 C20 C21 C26 42.3(2) . . . . ?
N1 C20 C21 C22 -137.00(16) . . . . ?
F6 C6 C5 F5 -0.1(4) . . . . ?
F6 C6 C5 C4 179.1(2) . . . . ?
C33 C38 C37 F37 178.02(17) . . . . ?
C33 C38 C37 C36 0.5(3) . . . . ?
C33 C34 C35 F35 -178.64(18) . . . . ?
C33 C34 C35 C36 0.4(3) . . . . ?
C13 S1 O1 Zn1 -106.24(11) . . . . ?
C13 S1 O2 Zn1 -149.36(11) . . . 3_666 ?
C13 S1 N1 Zn2 123.30(9) . . . . ?
C13 S1 N1 C20 -73.51(13) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C13 C18 C17 C16 0.5(3) . . . . ?
C7 C12 C11 C10 -0.3(3) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C14 C13 C18 C17 -0.8(3) . . . . ?
C14 C15 C16 C17 -1.0(3) . . . . ?
C14 C15 C16 C19 178.03(19) . . . . ?
C1 C2 C3 F3 178.46(17) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C1 C6 C5 F5 -179.6(2) . . . . ?
C1 C6 C5 C4 -0.4(4) . . . . ?
C18 C13 C14 C15 0.1(3) . . . . ?
C12 C7 C8 C9 -0.8(3) . . . . ?
C12 C11 C10 C9 -0.9(4) . . . . ?
C20 C27 C32 C31 -177.03(17) . . . . ?
C20 C27 C28 C29 177.62(18) . . . . ?
C20 C21 C26 C25 -178.35(17) . . . . ?
C20 C21 C22 C23 178.69(18) . . . . ?
C27 C20 C21 C26 -80.1(2) . . . . ?
C27 C20 C21 C22 100.59(19) . . . . ?
C27 C32 C31 C30 -1.4(3) . . . . ?
C27 C28 C29 C30 0.2(3) . . . . ?
C38 C33 C34 F34 178.66(16) . . . . ?
C38 C33 C34 C35 -1.7(3) . . . . ?
C38 C37 C36 F36 176.56(18) . . . . ?
C38 C37 C36 C35 -1.9(3) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C34 C33 C38 F38 178.94(16) . . . . ?
C34 C33 C38 C37 1.3(3) . . . . ?
C21 C20 C27 C32 -169.04(16) . . . . ?
C21 C20 C27 C28 11.3(2) . . . . ?
C21 C26 C25 C24 -0.2(3) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C32 C27 C28 C29 -2.0(3) . . . . ?
C32 C31 C30 C29 -0.4(3) . . . . ?
C2 C1 C6 F6 179.63(19) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C2 C3 C4 F4 177.87(18) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C37 C36 C35 F35 -179.41(19) . . . . ?
C37 C36 C35 C34 1.5(3) . . . . ?
C8 C7 C12 C11 1.2(3) . . . . ?
C8 C9 C10 C11 1.2(4) . . . . ?
C26 C21 C22 C23 -0.6(3) . . . . ?
C26 C25 C24 C23 -0.9(3) . . . . ?
C28 C27 C32 C31 2.6(3) . . . . ?
C28 C29 C30 C31 1.0(3) . . . . ?
C3 C4 C5 F5 -179.2(2) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C22 C21 C26 C25 0.9(3) . . . . ?
C6 C1 C2 F2 179.98(18) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
C25 C24 C23 C22 1.2(4) . . . . ?
C19 C16 C17 C18 -178.7(2) . . . . ?

#----------------------------------------------------------------------------#
#                   SHELX RES FILE                                           #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   SHELX HKL FILE                                           #
#----------------------------------------------------------------------------#


# END of CIF
