# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_pre2_a
_database_code_depnum_ccdc_archive 'CCDC 1895981'
loop_
_audit_author_name
_audit_author_address
'Jin Kim'
;Korea Basic Science Institute
South Korea
;
_audit_update_record             
;
2019-02-07 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT780_pre2_a              
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !
RESPONSE: Coordinates form a properly connected set in the unit cell after symmetry operation.
;
# Added during the CSD deposition process: Thursday 07 February 2019 12:19 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C24 H30 Cu2 F6 N14 O6 S6, 2(C F3 O3 S), C4 H10 O, C2 H3 N'
_chemical_formula_sum            'C32 H43 Cu2 F12 N15 O13 S8'
_chemical_formula_weight         1457.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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                   30.369(9)
_cell_length_b                   11.838(4)
_cell_length_c                   36.838(11)
_cell_angle_alpha                90
_cell_angle_beta                 107.677(4)
_cell_angle_gamma                90
_cell_volume                     12618(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    77806
_cell_measurement_theta_min      1.859
_cell_measurement_theta_max      24.917

_exptl_crystal_description       platy
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             5904
_exptl_transmission_factor_min   0.672
_exptl_transmission_factor_max   0.745
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.036
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77806
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.859
_diffrn_reflns_theta_max         24.917
_diffrn_reflns_theta_full        24.917
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10996
_reflns_number_gt                9275
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+99.1308P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10996
_refine_ls_number_parameters     801
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.32577(2) 0.81176(4) 0.42211(2) 0.01566(12) Uani 1 1 d . . . . .
Cu2 Cu 0.37111(2) 0.45083(4) 0.42335(2) 0.01732(12) Uani 1 1 d . . . . .
S1 S 0.36750(4) 0.97922(9) 0.43785(3) 0.0194(2) Uani 1 1 d . . . . .
S2 S 0.31499(3) 0.80369(9) 0.48140(3) 0.0187(2) Uani 1 1 d . . . . .
S3 S 0.42448(3) 0.46170(9) 0.48302(3) 0.0191(2) Uani 1 1 d . . . . .
S4 S 0.34375(4) 0.28241(9) 0.43991(3) 0.0218(2) Uani 1 1 d . . . . .
S5 S 0.48622(3) 0.36627(9) 0.41197(3) 0.0193(2) Uani 1 1 d . . . . .
S6 S 0.70236(4) 0.39100(11) 0.41447(3) 0.0336(3) Uani 1 1 d . . . . .
S7 S 0.37862(4) 0.07843(11) 0.28204(3) 0.0313(3) Uani 1 1 d . . . . .
S8 S 0.21013(4) 0.17866(11) 0.28780(3) 0.0356(3) Uani 1 1 d . . . . .
N1 N 0.28368(10) 0.6807(3) 0.39034(9) 0.0158(7) Uani 1 1 d . . . . .
N2 N 0.32135(11) 0.8560(3) 0.36912(9) 0.0168(7) Uani 1 1 d . . . . .
N3 N 0.34401(12) 0.9506(3) 0.36226(10) 0.0191(7) Uani 1 1 d . . . . .
N4 N 0.39223(13) 1.0998(3) 0.38589(11) 0.0234(8) Uani 1 1 d . . . . .
N5 N 0.39507(11) 0.7240(3) 0.45647(9) 0.0158(7) Uani 1 1 d . . . . .
N6 N 0.40480(11) 0.7467(3) 0.49515(9) 0.0169(7) Uani 1 1 d . . . . .
N7 N 0.38025(13) 0.7749(3) 0.54723(10) 0.0245(8) Uani 1 1 d D . . . .
N8 N 0.38898(11) 0.5819(3) 0.39161(9) 0.0169(7) Uani 1 1 d . . . . .
N9 N 0.33542(11) 0.4073(3) 0.37057(9) 0.0186(7) Uani 1 1 d . . . . .
N10 N 0.30713(12) 0.3126(3) 0.36447(10) 0.0217(8) Uani 1 1 d . . . . .
N11 N 0.27741(13) 0.1656(3) 0.39002(11) 0.0273(9) Uani 1 1 d . . . . .
N12 N 0.32553(11) 0.5377(3) 0.45593(9) 0.0165(7) Uani 1 1 d . . . . .
N13 N 0.34321(12) 0.5140(3) 0.49451(9) 0.0168(7) Uani 1 1 d . . . . .
N14 N 0.40413(13) 0.4839(3) 0.54768(10) 0.0212(8) Uani 1 1 d . . . . .
N15 N 0.3685(2) 0.9454(6) 0.60899(17) 0.0716(17) Uani 1 1 d . . . . .
O1 O 0.52366(11) 0.2951(3) 0.43450(8) 0.0310(7) Uani 1 1 d . . . . .
O2 O 0.49351(10) 0.4856(3) 0.41963(9) 0.0285(7) Uani 1 1 d . . . . .
O3 O 0.44042(10) 0.3257(3) 0.40899(9) 0.0282(7) Uani 1 1 d . . . . .
O4 O 0.68290(12) 0.4622(3) 0.43792(9) 0.0449(10) Uani 1 1 d . . . . .
O5 O 0.74476(11) 0.4322(3) 0.40913(9) 0.0428(9) Uani 1 1 d . . . . .
O6 O 0.70330(14) 0.2751(3) 0.42394(12) 0.0537(11) Uani 1 1 d . . . . .
O7 O 0.36718(13) -0.0295(3) 0.29560(9) 0.0422(9) Uani 1 1 d . . . . .
O8 O 0.35598(13) 0.1039(4) 0.24285(10) 0.0536(11) Uani 1 1 d . . . . .
O9 O 0.38242(11) 0.1699(3) 0.30924(9) 0.0341(8) Uani 1 1 d . . . . .
O10 O 0.23338(12) 0.2867(3) 0.29811(9) 0.0383(8) Uani 1 1 d . . . . .
O11 O 0.22659(12) 0.0916(3) 0.31646(9) 0.0361(8) Uani 1 1 d . . . . .
O12 O 0.20402(15) 0.1431(3) 0.24890(10) 0.0579(12) Uani 1 1 d . . . . .
O13 O 0.53413(16) 0.8685(4) 0.41373(14) 0.0681(13) Uani 1 1 d . . . . .
C1 C 0.36881(14) 1.0123(3) 0.39301(11) 0.0189(9) Uani 1 1 d . . . . .
C2 C 0.27483(15) 0.8519(4) 0.30099(12) 0.0257(10) Uani 1 1 d . . . . .
H2A H 0.275461 0.934639 0.301359 0.039 Uiso 1 1 calc R U . . .
H2B H 0.243290 0.825826 0.288196 0.039 Uiso 1 1 calc R U . . .
H2C H 0.295609 0.823795 0.287217 0.039 Uiso 1 1 calc R U . . .
C3 C 0.29019(13) 0.8084(3) 0.34070(11) 0.0163(8) Uani 1 1 d . . . . .
C4 C 0.26996(13) 0.7047(3) 0.35227(11) 0.0157(8) Uani 1 1 d . . . . .
C5 C 0.23887(14) 0.6370(4) 0.32543(11) 0.0204(9) Uani 1 1 d . . . . .
H5 H 0.230706 0.654921 0.299078 0.024 Uiso 1 1 calc R U . . .
C6 C 0.21992(14) 0.5426(4) 0.33783(11) 0.0211(9) Uani 1 1 d . . . . .
H6 H 0.198422 0.495638 0.320125 0.025 Uiso 1 1 calc R U . . .
C7 C 0.23303(13) 0.5189(4) 0.37638(11) 0.0200(9) Uani 1 1 d . . . . .
H7 H 0.220224 0.455857 0.385576 0.024 Uiso 1 1 calc R U . . .
C8 C 0.26548(13) 0.5888(3) 0.40184(11) 0.0157(8) Uani 1 1 d . . . . .
C9 C 0.28179(13) 0.5569(3) 0.44308(11) 0.0161(8) Uani 1 1 d . . . . .
C10 C 0.24746(14) 0.5452(4) 0.46510(12) 0.0234(9) Uani 1 1 d . . . . .
H10B H 0.253205 0.474399 0.479589 0.035 Uiso 1 1 calc R U . . .
H10C H 0.216026 0.544497 0.447324 0.035 Uiso 1 1 calc R U . . .
H10D H 0.250848 0.608979 0.482683 0.035 Uiso 1 1 calc R U . . .
C11 C 0.36974(14) 0.7743(3) 0.50947(11) 0.0179(9) Uani 1 1 d . . . . .
C12 C 0.30653(14) 0.2518(4) 0.39560(12) 0.0217(9) Uani 1 1 d . . . . .
C13 C 0.32654(16) 0.4180(4) 0.30154(12) 0.0296(10) Uani 1 1 d . . . . .
H13B H 0.324171 0.335458 0.300766 0.044 Uiso 1 1 calc R U . . .
H13C H 0.348369 0.442357 0.288223 0.044 Uiso 1 1 calc R U . . .
H13D H 0.296094 0.451016 0.289050 0.044 Uiso 1 1 calc R U . . .
C14 C 0.34331(14) 0.4567(4) 0.34213(11) 0.0201(9) Uani 1 1 d . . . . .
C15 C 0.37346(13) 0.5588(3) 0.35347(11) 0.0183(9) Uani 1 1 d . . . . .
C16 C 0.38458(14) 0.6274(4) 0.32660(11) 0.0226(9) Uani 1 1 d . . . . .
H16 H 0.372437 0.611267 0.300171 0.027 Uiso 1 1 calc R U . . .
C17 C 0.41359(15) 0.7194(4) 0.33906(12) 0.0247(10) Uani 1 1 d . . . . .
H17 H 0.421825 0.766574 0.321296 0.030 Uiso 1 1 calc R U . . .
C18 C 0.43039(14) 0.7414(4) 0.37786(12) 0.0230(9) Uani 1 1 d . . . . .
H18 H 0.451171 0.802304 0.387092 0.028 Uiso 1 1 calc R U . . .
C19 C 0.41633(13) 0.6730(4) 0.40303(11) 0.0183(9) Uani 1 1 d . . . . .
C20 C 0.42993(13) 0.7038(3) 0.44445(11) 0.0185(9) Uani 1 1 d . . . . .
C21 C 0.48019(14) 0.7118(4) 0.46677(12) 0.0232(9) Uani 1 1 d . . . . .
H21A H 0.485220 0.778094 0.483478 0.035 Uiso 1 1 calc R U . . .
H21B H 0.498621 0.719105 0.449188 0.035 Uiso 1 1 calc R U . . .
H21C H 0.489551 0.643515 0.482223 0.035 Uiso 1 1 calc R U . . .
C22 C 0.38845(13) 0.4881(3) 0.50986(11) 0.0167(8) Uani 1 1 d . . . . .
C23 C 0.3899(2) 0.9212(7) 0.63920(18) 0.0610(18) Uani 1 1 d . . . . .
C24 C 0.4153(3) 0.8820(9) 0.6770(2) 0.094(3) Uani 1 1 d . . . . .
H24A H 0.393497 0.861062 0.690800 0.141 Uiso 1 1 calc R U . . .
H24B H 0.435596 0.942436 0.690846 0.141 Uiso 1 1 calc R U . . .
H24C H 0.433922 0.816086 0.675031 0.141 Uiso 1 1 calc R U . . .
C25 C 0.49032(16) 0.3497(5) 0.36371(13) 0.0348(12) Uani 1 1 d . . . . .
C26 C 0.66030(17) 0.4064(5) 0.36743(14) 0.0408(13) Uani 1 1 d . . . . .
C27 C 0.43948(19) 0.0534(5) 0.28357(15) 0.0419(13) Uani 1 1 d . . . . .
C28 C 0.1526(2) 0.2084(6) 0.2889(2) 0.0620(19) Uani 1 1 d . . . . .
C29 C 0.5102(3) 1.0111(7) 0.4494(2) 0.085(2) Uani 1 1 d . . . . .
H29A H 0.504140 1.066553 0.428694 0.127 Uiso 0.522(10) 1 calc R U P A 1
H29B H 0.515595 1.050570 0.473751 0.127 Uiso 0.522(10) 1 calc R U P A 1
H29C H 0.483476 0.960876 0.445215 0.127 Uiso 0.522(10) 1 calc R U P A 1
H29D H 0.485182 0.961232 0.451162 0.127 Uiso 0.478(10) 1 calc R U P A 2
H29E H 0.500350 1.090022 0.449255 0.127 Uiso 0.478(10) 1 calc R U P A 2
H29F H 0.537607 0.998321 0.471330 0.127 Uiso 0.478(10) 1 calc R U P A 2
C32 C 0.5546(3) 0.7194(7) 0.3773(2) 0.083(2) Uani 1 1 d . . . . .
H32A H 0.585020 0.708356 0.396039 0.125 Uiso 0.522(10) 1 calc R U P A 1
H32B H 0.555623 0.695540 0.352113 0.125 Uiso 0.522(10) 1 calc R U P A 1
H32C H 0.531555 0.674279 0.384601 0.125 Uiso 0.522(10) 1 calc R U P A 1
H32D H 0.524191 0.691770 0.377398 0.125 Uiso 0.478(10) 1 calc R U P A 2
H32E H 0.574999 0.655060 0.377645 0.125 Uiso 0.478(10) 1 calc R U P A 2
H32F H 0.551209 0.764462 0.354307 0.125 Uiso 0.478(10) 1 calc R U P A 2
C30A C 0.5526(5) 0.9421(11) 0.4502(4) 0.073(5) Uani 0.522(10) 1 d . . P A 1
H30A H 0.562900 0.894805 0.473416 0.088 Uiso 0.522(10) 1 calc R U P A 1
H30B H 0.578438 0.991093 0.448758 0.088 Uiso 0.522(10) 1 calc R U P A 1
C31A C 0.5420(5) 0.8381(12) 0.3761(4) 0.071(4) Uani 0.522(10) 1 d . . P A 1
H31A H 0.513545 0.851966 0.354768 0.085 Uiso 0.522(10) 1 calc R U P A 1
H31B H 0.567118 0.885182 0.372137 0.085 Uiso 0.522(10) 1 calc R U P A 1
C30B C 0.5216(5) 0.9864(10) 0.4133(4) 0.052(4) Uani 0.478(10) 1 d . . P A 2
H30C H 0.494548 1.002442 0.390903 0.063 Uiso 0.478(10) 1 calc R U P A 2
H30D H 0.547640 1.034463 0.411692 0.063 Uiso 0.478(10) 1 calc R U P A 2
C31B C 0.5782(6) 0.8024(14) 0.4173(6) 0.095(7) Uani 0.478(10) 1 d . . P A 2
H31C H 0.588496 0.757617 0.441033 0.114 Uiso 0.478(10) 1 calc R U P A 2
H31D H 0.603659 0.851001 0.414831 0.114 Uiso 0.478(10) 1 calc R U P A 2
F1 F 0.52984(11) 0.3924(4) 0.36127(9) 0.0628(10) Uani 1 1 d . . . . .
F2 F 0.48829(11) 0.2413(3) 0.35401(8) 0.0558(9) Uani 1 1 d . . . . .
F3 F 0.45588(10) 0.4036(3) 0.33840(7) 0.0490(8) Uani 1 1 d . . . . .
F4 F 0.65517(13) 0.5126(3) 0.35775(9) 0.0703(12) Uani 1 1 d . . . . .
F5 F 0.61962(11) 0.3646(4) 0.36879(12) 0.0851(14) Uani 1 1 d . . . . .
F6 F 0.67316(11) 0.3498(4) 0.34118(9) 0.0675(11) Uani 1 1 d . . . . .
F7 F 0.46473(12) 0.0240(3) 0.31866(10) 0.0691(11) Uani 1 1 d . . . . .
F8 F 0.44154(13) -0.0312(3) 0.25976(11) 0.0698(11) Uani 1 1 d . . . . .
F9 F 0.45783(12) 0.1437(3) 0.27321(10) 0.0624(10) Uani 1 1 d . . . . .
F10 F 0.15214(15) 0.2432(4) 0.32269(14) 0.0848(13) Uani 1 1 d . . . . .
F11 F 0.13254(13) 0.2873(4) 0.26287(14) 0.0963(16) Uani 1 1 d . . . . .
F12 F 0.12533(13) 0.1162(4) 0.28017(12) 0.0876(15) Uani 1 1 d . . . . .
H3A H 0.350(3) 0.966(7) 0.337(2) 0.105 Uiso 1 1 d . U . . .
H4A H 0.407(3) 1.134(7) 0.403(2) 0.105 Uiso 1 1 d . U . . .
H4B H 0.393(3) 1.114(7) 0.361(2) 0.105 Uiso 1 1 d . U . . .
H6A H 0.433(3) 0.729(7) 0.511(2) 0.105 Uiso 1 1 d . U . . .
H7A H 0.364(3) 0.796(7) 0.561(2) 0.105 Uiso 1 1 d . U . . .
H7B H 0.4085(12) 0.758(7) 0.5612(19) 0.105 Uiso 1 1 d D U . . .
H10A H 0.285(3) 0.306(7) 0.345(2) 0.105 Uiso 1 1 d . U . . .
H11A H 0.276(3) 0.123(7) 0.409(2) 0.105 Uiso 1 1 d . U . . .
H11B H 0.263(3) 0.143(7) 0.368(2) 0.105 Uiso 1 1 d . U . . .
H13A H 0.324(3) 0.523(7) 0.509(2) 0.105 Uiso 1 1 d . U . . .
H14A H 0.388(3) 0.507(7) 0.562(2) 0.105 Uiso 1 1 d . U . . .
H14B H 0.430(3) 0.471(7) 0.557(2) 0.105 Uiso 1 1 d . U . . .


_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
Cu1 N2 1.986(3) . ?
Cu1 N1 2.122(3) . ?
Cu1 S2 2.3068(12) . ?
Cu1 S1 2.3293(13) . ?
Cu1 N5 2.344(3) . ?
Cu2 N9 1.985(3) . ?
Cu2 N8 2.110(3) . ?
Cu2 S3 2.3048(12) . ?
Cu2 S4 2.3121(13) . ?
Cu2 N12 2.329(3) . ?
S1 C1 1.709(4) . ?
S2 C11 1.706(4) . ?
S3 C22 1.712(4) . ?
S4 C12 1.718(4) . ?
S5 O2 1.444(3) . ?
S5 O3 1.444(3) . ?
S5 O1 1.456(3) . ?
S5 C25 1.830(5) . ?
S6 O6 1.414(4) . ?
S6 O5 1.445(4) . ?
S6 O4 1.455(3) . ?
S6 C26 1.823(5) . ?
S7 O8 1.430(4) . ?
S7 O7 1.452(4) . ?
S7 O9 1.456(4) . ?
S7 C27 1.856(6) . ?
S8 O12 1.450(4) . ?
S8 O11 1.451(3) . ?
S8 O10 1.455(3) . ?
S8 C28 1.796(7) . ?
N1 C8 1.345(5) . ?
N1 C4 1.366(5) . ?
N2 C3 1.307(5) . ?
N2 N3 1.377(5) . ?
N3 C1 1.366(5) . ?
N3 H3A 1.01(8) . ?
N4 C1 1.327(6) . ?
N4 H4A 0.77(8) . ?
N4 H4B 0.93(8) . ?
N5 C20 1.288(5) . ?
N5 N6 1.391(4) . ?
N6 C11 1.364(5) . ?
N6 H6A 0.90(8) . ?
N7 C11 1.329(5) . ?
N7 H7A 0.86(8) . ?
N7 H7B 0.88(2) . ?
N8 C19 1.348(5) . ?
N8 C15 1.367(5) . ?
N9 C14 1.285(5) . ?
N9 N10 1.388(5) . ?
N10 C12 1.359(5) . ?
N10 H10A 0.83(8) . ?
N11 C12 1.325(6) . ?
N11 H11A 0.87(8) . ?
N11 H11B 0.85(8) . ?
N12 C9 1.288(5) . ?
N12 N13 1.387(4) . ?
N13 C22 1.353(5) . ?
N13 H13A 0.91(8) . ?
N14 C22 1.330(5) . ?
N14 H14A 0.86(8) . ?
N14 H14B 0.76(9) . ?
N15 C23 1.142(8) . ?
O13 C30B 1.446(12) . ?
O13 C31B 1.520(16) . ?
O13 C31A 1.520(14) . ?
O13 C30A 1.556(14) . ?
C2 C3 1.486(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.492(6) . ?
C4 C5 1.394(6) . ?
C5 C6 1.396(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.405(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.497(5) . ?
C9 C10 1.509(5) . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 H10D 0.9800 . ?
C13 C14 1.497(6) . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 H13D 0.9800 . ?
C14 C15 1.497(6) . ?
C15 C16 1.399(6) . ?
C16 C17 1.388(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.500(5) . ?
C20 C21 1.501(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.448(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 F2 1.328(6) . ?
C25 F1 1.330(6) . ?
C25 F3 1.333(5) . ?
C26 F4 1.304(7) . ?
C26 F6 1.329(6) . ?
C26 F5 1.346(6) . ?
C27 F9 1.314(6) . ?
C27 F7 1.333(6) . ?
C27 F8 1.345(6) . ?
C28 F10 1.316(8) . ?
C28 F11 1.344(7) . ?
C28 F12 1.348(8) . ?
C29 C30B 1.502(14) . ?
C29 C30A 1.518(17) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C32 C31A 1.453(15) . ?
C32 C31B 1.73(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?

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
N2 Cu1 N1 78.53(13) . . ?
N2 Cu1 S2 162.73(10) . . ?
N1 Cu1 S2 104.89(9) . . ?
N2 Cu1 S1 83.64(10) . . ?
N1 Cu1 S1 161.93(9) . . ?
S2 Cu1 S1 91.29(4) . . ?
N2 Cu1 N5 115.43(12) . . ?
N1 Cu1 N5 105.39(12) . . ?
S2 Cu1 N5 80.37(8) . . ?
S1 Cu1 N5 84.92(9) . . ?
N9 Cu2 N8 78.71(13) . . ?
N9 Cu2 S3 164.87(10) . . ?
N8 Cu2 S3 105.23(9) . . ?
N9 Cu2 S4 84.34(11) . . ?
N8 Cu2 S4 162.49(9) . . ?
S3 Cu2 S4 90.08(4) . . ?
N9 Cu2 N12 112.71(12) . . ?
N8 Cu2 N12 104.70(12) . . ?
S3 Cu2 N12 80.78(8) . . ?
S4 Cu2 N12 85.83(9) . . ?
C1 S1 Cu1 97.17(15) . . ?
C11 S2 Cu1 100.93(14) . . ?
C22 S3 Cu2 99.98(14) . . ?
C12 S4 Cu2 96.69(15) . . ?
O2 S5 O3 115.28(18) . . ?
O2 S5 O1 114.08(19) . . ?
O3 S5 O1 114.7(2) . . ?
O2 S5 C25 104.1(2) . . ?
O3 S5 C25 103.8(2) . . ?
O1 S5 C25 102.7(2) . . ?
O6 S6 O5 114.1(2) . . ?
O6 S6 O4 113.4(2) . . ?
O5 S6 O4 115.1(2) . . ?
O6 S6 C26 106.7(3) . . ?
O5 S6 C26 103.5(2) . . ?
O4 S6 C26 102.3(2) . . ?
O8 S7 O7 116.2(2) . . ?
O8 S7 O9 116.8(2) . . ?
O7 S7 O9 113.27(19) . . ?
O8 S7 C27 103.5(2) . . ?
O7 S7 C27 100.9(2) . . ?
O9 S7 C27 103.2(2) . . ?
O12 S8 O11 115.2(2) . . ?
O12 S8 O10 114.8(2) . . ?
O11 S8 O10 113.69(19) . . ?
O12 S8 C28 104.2(3) . . ?
O11 S8 C28 104.2(3) . . ?
O10 S8 C28 102.7(3) . . ?
C8 N1 C4 117.7(3) . . ?
C8 N1 Cu1 130.8(3) . . ?
C4 N1 Cu1 111.0(3) . . ?
C3 N2 N3 119.0(3) . . ?
C3 N2 Cu1 119.3(3) . . ?
N3 N2 Cu1 120.4(2) . . ?
C1 N3 N2 117.6(3) . . ?
C1 N3 H3A 117(5) . . ?
N2 N3 H3A 124(5) . . ?
C1 N4 H4A 117(6) . . ?
C1 N4 H4B 120(5) . . ?
H4A N4 H4B 122(8) . . ?
C20 N5 N6 116.6(3) . . ?
C20 N5 Cu1 126.4(3) . . ?
N6 N5 Cu1 110.1(2) . . ?
C11 N6 N5 119.7(3) . . ?
C11 N6 H6A 119(5) . . ?
N5 N6 H6A 120(5) . . ?
C11 N7 H7A 129(5) . . ?
C11 N7 H7B 119(5) . . ?
H7A N7 H7B 111(7) . . ?
C19 N8 C15 117.9(3) . . ?
C19 N8 Cu2 130.8(3) . . ?
C15 N8 Cu2 110.8(3) . . ?
C14 N9 N10 119.7(3) . . ?
C14 N9 Cu2 119.9(3) . . ?
N10 N9 Cu2 119.7(2) . . ?
C12 N10 N9 117.2(3) . . ?
C12 N10 H10A 119(6) . . ?
N9 N10 H10A 121(6) . . ?
C12 N11 H11A 121(5) . . ?
C12 N11 H11B 122(6) . . ?
H11A N11 H11B 116(8) . . ?
C9 N12 N13 116.6(3) . . ?
C9 N12 Cu2 126.6(3) . . ?
N13 N12 Cu2 109.4(2) . . ?
C22 N13 N12 120.2(3) . . ?
C22 N13 H13A 123(5) . . ?
N12 N13 H13A 117(5) . . ?
C22 N14 H14A 123(5) . . ?
C22 N14 H14B 117(6) . . ?
H14A N14 H14B 119(8) . . ?
C30B O13 C31B 136.0(9) . . ?
C31A O13 C30A 143.6(8) . . ?
N4 C1 N3 116.5(4) . . ?
N4 C1 S1 122.7(3) . . ?
N3 C1 S1 120.7(3) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C2 125.0(4) . . ?
N2 C3 C4 112.8(3) . . ?
C2 C3 C4 122.2(3) . . ?
N1 C4 C5 122.6(4) . . ?
N1 C4 C3 116.1(3) . . ?
C5 C4 C3 121.3(3) . . ?
C6 C5 C4 119.0(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C7 C6 C5 118.7(4) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C8 119.4(4) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
N1 C8 C7 122.5(4) . . ?
N1 C8 C9 118.9(3) . . ?
C7 C8 C9 118.5(4) . . ?
N12 C9 C8 113.8(3) . . ?
N12 C9 C10 126.2(4) . . ?
C8 C9 C10 119.9(3) . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10D 109.5 . . ?
H10B C10 H10D 109.5 . . ?
H10C C10 H10D 109.5 . . ?
N7 C11 N6 116.0(4) . . ?
N7 C11 S2 120.9(3) . . ?
N6 C11 S2 123.1(3) . . ?
N11 C12 N10 117.1(4) . . ?
N11 C12 S4 121.7(3) . . ?
N10 C12 S4 121.1(3) . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13D 109.5 . . ?
H13B C13 H13D 109.5 . . ?
H13C C13 H13D 109.5 . . ?
N9 C14 C15 112.9(3) . . ?
N9 C14 C13 125.8(4) . . ?
C15 C14 C13 121.3(4) . . ?
N8 C15 C16 121.9(4) . . ?
N8 C15 C14 116.1(4) . . ?
C16 C15 C14 122.0(4) . . ?
C17 C16 C15 119.1(4) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 119.1(4) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C19 119.0(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
N8 C19 C18 122.8(4) . . ?
N8 C19 C20 117.7(4) . . ?
C18 C19 C20 119.4(4) . . ?
N5 C20 C19 113.2(3) . . ?
N5 C20 C21 127.3(4) . . ?
C19 C20 C21 119.5(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N14 C22 N13 116.2(4) . . ?
N14 C22 S3 120.7(3) . . ?
N13 C22 S3 123.1(3) . . ?
N15 C23 C24 175.5(9) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F2 C25 F1 108.5(4) . . ?
F2 C25 F3 108.1(4) . . ?
F1 C25 F3 107.7(4) . . ?
F2 C25 S5 110.7(4) . . ?
F1 C25 S5 110.7(3) . . ?
F3 C25 S5 111.0(3) . . ?
F4 C26 F6 108.9(5) . . ?
F4 C26 F5 109.3(5) . . ?
F6 C26 F5 108.5(5) . . ?
F4 C26 S6 110.3(4) . . ?
F6 C26 S6 111.4(4) . . ?
F5 C26 S6 108.3(4) . . ?
F9 C27 F7 108.9(5) . . ?
F9 C27 F8 107.9(4) . . ?
F7 C27 F8 108.1(5) . . ?
F9 C27 S7 111.6(4) . . ?
F7 C27 S7 110.2(4) . . ?
F8 C27 S7 110.0(4) . . ?
F10 C28 F11 108.9(6) . . ?
F10 C28 F12 107.3(5) . . ?
F11 C28 F12 106.3(5) . . ?
F10 C28 S8 111.8(4) . . ?
F11 C28 S8 110.7(4) . . ?
F12 C28 S8 111.5(5) . . ?
C30A C29 H29A 109.5 . . ?
C30A C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30A C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30B C29 H29D 109.5 . . ?
C30B C29 H29E 109.5 . . ?
H29D C29 H29E 109.5 . . ?
C30B C29 H29F 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C31A C32 H32A 109.5 . . ?
C31A C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31A C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31B C32 H32D 109.5 . . ?
C31B C32 H32E 109.5 . . ?
H32D C32 H32E 109.5 . . ?
C31B C32 H32F 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C29 C30A O13 101.7(10) . . ?
C29 C30A H30A 111.4 . . ?
O13 C30A H30A 111.4 . . ?
C29 C30A H30B 111.4 . . ?
O13 C30A H30B 111.4 . . ?
H30A C30A H30B 109.3 . . ?
C32 C31A O13 108.3(9) . . ?
C32 C31A H31A 110.0 . . ?
O13 C31A H31A 110.0 . . ?
C32 C31A H31B 110.0 . . ?
O13 C31A H31B 110.0 . . ?
H31A C31A H31B 108.4 . . ?
O13 C30B C29 108.0(9) . . ?
O13 C30B H30C 110.1 . . ?
C29 C30B H30C 110.1 . . ?
O13 C30B H30D 110.1 . . ?
C29 C30B H30D 110.1 . . ?
H30C C30B H30D 108.4 . . ?
O13 C31B C32 95.3(12) . . ?
O13 C31B H31C 112.7 . . ?
C32 C31B H31C 112.7 . . ?
O13 C31B H31D 112.7 . . ?
C32 C31B H31D 112.7 . . ?
H31C C31B H31D 110.2 . . ?

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
C3 N2 N3 C1 166.4(3) . . . . ?
Cu1 N2 N3 C1 -0.7(4) . . . . ?
C20 N5 N6 C11 176.7(4) . . . . ?
Cu1 N5 N6 C11 23.9(4) . . . . ?
C14 N9 N10 C12 168.4(4) . . . . ?
Cu2 N9 N10 C12 -2.0(5) . . . . ?
C9 N12 N13 C22 177.1(4) . . . . ?
Cu2 N12 N13 C22 25.0(4) . . . . ?
N2 N3 C1 N4 176.7(3) . . . . ?
N2 N3 C1 S1 -5.4(5) . . . . ?
Cu1 S1 C1 N4 -174.9(3) . . . . ?
Cu1 S1 C1 N3 7.3(3) . . . . ?
N3 N2 C3 C2 -3.5(6) . . . . ?
Cu1 N2 C3 C2 163.7(3) . . . . ?
N3 N2 C3 C4 177.9(3) . . . . ?
Cu1 N2 C3 C4 -14.9(4) . . . . ?
C8 N1 C4 C5 -1.1(5) . . . . ?
Cu1 N1 C4 C5 -174.4(3) . . . . ?
C8 N1 C4 C3 178.9(3) . . . . ?
Cu1 N1 C4 C3 5.6(4) . . . . ?
N2 C3 C4 N1 5.2(5) . . . . ?
C2 C3 C4 N1 -173.4(3) . . . . ?
N2 C3 C4 C5 -174.8(4) . . . . ?
C2 C3 C4 C5 6.6(6) . . . . ?
N1 C4 C5 C6 1.8(6) . . . . ?
C3 C4 C5 C6 -178.2(4) . . . . ?
C4 C5 C6 C7 -0.6(6) . . . . ?
C5 C6 C7 C8 -1.1(6) . . . . ?
C4 N1 C8 C7 -0.7(5) . . . . ?
Cu1 N1 C8 C7 171.0(3) . . . . ?
C4 N1 C8 C9 176.7(3) . . . . ?
Cu1 N1 C8 C9 -11.6(5) . . . . ?
C6 C7 C8 N1 1.8(6) . . . . ?
C6 C7 C8 C9 -175.6(3) . . . . ?
N13 N12 C9 C8 176.5(3) . . . . ?
Cu2 N12 C9 C8 -36.9(5) . . . . ?
N13 N12 C9 C10 -6.2(6) . . . . ?
Cu2 N12 C9 C10 140.5(3) . . . . ?
N1 C8 C9 N12 -58.9(5) . . . . ?
C7 C8 C9 N12 118.6(4) . . . . ?
N1 C8 C9 C10 123.6(4) . . . . ?
C7 C8 C9 C10 -58.9(5) . . . . ?
N5 N6 C11 N7 168.3(4) . . . . ?
N5 N6 C11 S2 -10.2(5) . . . . ?
Cu1 S2 C11 N7 172.3(3) . . . . ?
Cu1 S2 C11 N6 -9.2(4) . . . . ?
N9 N10 C12 N11 175.9(4) . . . . ?
N9 N10 C12 S4 -6.7(5) . . . . ?
Cu2 S4 C12 N11 -172.8(3) . . . . ?
Cu2 S4 C12 N10 9.9(3) . . . . ?
N10 N9 C14 C15 178.6(3) . . . . ?
Cu2 N9 C14 C15 -11.1(4) . . . . ?
N10 N9 C14 C13 -3.5(6) . . . . ?
Cu2 N9 C14 C13 166.8(3) . . . . ?
C19 N8 C15 C16 -1.0(5) . . . . ?
Cu2 N8 C15 C16 -174.0(3) . . . . ?
C19 N8 C15 C14 179.9(3) . . . . ?
Cu2 N8 C15 C14 6.9(4) . . . . ?
N9 C14 C15 N8 1.9(5) . . . . ?
C13 C14 C15 N8 -176.1(4) . . . . ?
N9 C14 C15 C16 -177.2(4) . . . . ?
C13 C14 C15 C16 4.8(6) . . . . ?
N8 C15 C16 C17 2.4(6) . . . . ?
C14 C15 C16 C17 -178.5(4) . . . . ?
C15 C16 C17 C18 -0.7(6) . . . . ?
C16 C17 C18 C19 -2.3(6) . . . . ?
C15 N8 C19 C18 -2.1(5) . . . . ?
Cu2 N8 C19 C18 169.2(3) . . . . ?
C15 N8 C19 C20 174.9(3) . . . . ?
Cu2 N8 C19 C20 -13.9(5) . . . . ?
C17 C18 C19 N8 3.8(6) . . . . ?
C17 C18 C19 C20 -173.1(4) . . . . ?
N6 N5 C20 C19 176.4(3) . . . . ?
Cu1 N5 C20 C19 -35.8(5) . . . . ?
N6 N5 C20 C21 -5.7(6) . . . . ?
Cu1 N5 C20 C21 142.1(4) . . . . ?
N8 C19 C20 N5 -58.9(5) . . . . ?
C18 C19 C20 N5 118.2(4) . . . . ?
N8 C19 C20 C21 123.0(4) . . . . ?
C18 C19 C20 C21 -59.9(5) . . . . ?
N12 N13 C22 N14 169.8(4) . . . . ?
N12 N13 C22 S3 -10.2(5) . . . . ?
Cu2 S3 C22 N14 169.7(3) . . . . ?
Cu2 S3 C22 N13 -10.3(4) . . . . ?
O2 S5 C25 F2 174.5(3) . . . . ?
O3 S5 C25 F2 -64.5(4) . . . . ?
O1 S5 C25 F2 55.3(4) . . . . ?
O2 S5 C25 F1 54.1(4) . . . . ?
O3 S5 C25 F1 175.1(3) . . . . ?
O1 S5 C25 F1 -65.1(4) . . . . ?
O2 S5 C25 F3 -65.4(4) . . . . ?
O3 S5 C25 F3 55.6(4) . . . . ?
O1 S5 C25 F3 175.4(4) . . . . ?
O6 S6 C26 F4 175.7(3) . . . . ?
O5 S6 C26 F4 -63.5(4) . . . . ?
O4 S6 C26 F4 56.4(4) . . . . ?
O6 S6 C26 F6 -63.1(5) . . . . ?
O5 S6 C26 F6 57.6(5) . . . . ?
O4 S6 C26 F6 177.6(4) . . . . ?
O6 S6 C26 F5 56.2(4) . . . . ?
O5 S6 C26 F5 176.9(4) . . . . ?
O4 S6 C26 F5 -63.1(5) . . . . ?
O8 S7 C27 F9 61.3(4) . . . . ?
O7 S7 C27 F9 -178.2(3) . . . . ?
O9 S7 C27 F9 -60.9(4) . . . . ?
O8 S7 C27 F7 -177.6(4) . . . . ?
O7 S7 C27 F7 -57.1(4) . . . . ?
O9 S7 C27 F7 60.2(4) . . . . ?
O8 S7 C27 F8 -58.5(5) . . . . ?
O7 S7 C27 F8 62.1(4) . . . . ?
O9 S7 C27 F8 179.3(4) . . . . ?
O12 S8 C28 F10 -179.4(4) . . . . ?
O11 S8 C28 F10 59.4(5) . . . . ?
O10 S8 C28 F10 -59.4(5) . . . . ?
O12 S8 C28 F11 -57.8(6) . . . . ?
O11 S8 C28 F11 -178.9(5) . . . . ?
O10 S8 C28 F11 62.3(6) . . . . ?
O12 S8 C28 F12 60.4(5) . . . . ?
O11 S8 C28 F12 -60.7(5) . . . . ?
O10 S8 C28 F12 -179.5(4) . . . . ?
C31A O13 C30A C29 122.6(13) . . . . ?
C30A O13 C31A C32 115.3(14) . . . . ?
C31B O13 C30B C29 -110.9(15) . . . . ?
C30B O13 C31B C32 -128.6(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7A N15 0.86(8) 2.47(8) 3.142(7) 136(7) .
N10 H10A S8 0.83(8) 2.99(8) 3.757(4) 155(7) .
N10 H10A O10 0.83(8) 1.96(8) 2.786(5) 179(9) .
N11 H11B S8 0.85(8) 2.93(8) 3.702(4) 153(7) .
N11 H11B O11 0.85(8) 1.97(8) 2.820(5) 178(8) .
N3 H3A S7 1.01(8) 2.78(8) 3.744(4) 160(6) 1_565
N3 H3A O7 1.01(8) 1.77(8) 2.763(5) 170(7) 1_565
N4 H4A O3 0.77(8) 2.47(8) 3.044(5) 132(8) 1_565
N4 H4B S7 0.93(8) 2.84(8) 3.729(4) 159(7) 1_565
N4 H4B O9 0.93(8) 1.95(8) 2.870(5) 167(7) 1_565
N6 H6A O1 0.90(8) 2.06(8) 2.874(4) 151(7) 5_666
N7 H7A O6 0.86(8) 2.41(8) 3.091(5) 136(7) 5_666
N7 H7B O1 0.88(2) 2.11(4) 2.909(5) 150(7) 5_666
N13 H13A O4 0.91(8) 2.04(8) 2.847(5) 147(7) 5_666
N14 H14A O4 0.86(8) 2.19(8) 2.920(5) 142(7) 5_666
N14 H14B O2 0.76(9) 2.29(8) 2.995(5) 156(9) 5_666
N11 H11A O5 0.87(8) 2.45(8) 3.089(6) 131(7) 3_445

_refine_diff_density_max         1.698
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.090



####################################################################### 
# 
# 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_KJ030-1
_database_code_depnum_ccdc_archive 'CCDC 1895983'
loop_
_audit_author_name
_audit_author_address
'Jin Kim'
;Korea Basic Science Institute
South Korea
;
_audit_update_record             
;
2019-02-07 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H23 N7 O2 S2 Zn, 2(C F3 O3 S)'
_chemical_formula_sum            'C15 H23 F6 N7 O8 S4 Zn'
_chemical_formula_weight         737.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.1424(17)
_cell_length_b                   15.372(2)
_cell_length_c                   14.688(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.086(2)
_cell_angle_gamma                90
_cell_volume                     2741.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    38665
_cell_measurement_theta_min      1.918
_cell_measurement_theta_max      26.498

_exptl_crystal_description       platy
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   0.682
_exptl_transmission_factor_max   0.745
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.296
_shelx_estimated_absorpt_T_min   0.697
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38665
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.918
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5687
_reflns_number_gt                5106
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+2.3345P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5687
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0648
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

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 0.27271(2) 0.61454(2) 0.26166(2) 0.01348(6) Uani 1 1 d . . . . .
S1 S 0.15410(4) 0.75191(3) 0.21558(3) 0.02050(10) Uani 1 1 d . . . . .
S2 S 0.39013(4) 0.74233(3) 0.31349(3) 0.01828(10) Uani 1 1 d . . . . .
S3 S 0.19626(3) 0.39971(3) 0.51423(3) 0.01692(10) Uani 1 1 d . . . . .
S4 S 0.26688(3) 0.44193(3) 0.96325(3) 0.01738(10) Uani 1 1 d . . . . .
N1 N -0.02652(13) 0.75273(11) 0.11439(11) 0.0195(3) Uani 1 1 d . . . . .
N2 N 0.03401(12) 0.61867(9) 0.15259(10) 0.0159(3) Uani 1 1 d . . . . .
N3 N 0.10946(11) 0.56290(9) 0.19013(9) 0.0141(3) Uani 1 1 d . . . . .
N4 N 0.26864(11) 0.46803(9) 0.25701(9) 0.0136(3) Uani 1 1 d . . . . .
N5 N 0.43085(11) 0.55396(9) 0.33184(9) 0.0140(3) Uani 1 1 d . . . . .
N6 N 0.50879(12) 0.60624(10) 0.37091(10) 0.0155(3) Uani 1 1 d . . . . .
N7 N 0.57211(13) 0.73930(11) 0.41205(11) 0.0199(3) Uani 1 1 d . . . . .
O1 O 0.34524(11) 0.60533(8) 0.13341(8) 0.0179(3) Uani 1 1 d . . . . .
O2 O 0.19386(11) 0.60083(9) 0.38690(9) 0.0217(3) Uani 1 1 d . . . . .
O3 O 0.19765(13) 0.30665(9) 0.52233(10) 0.0321(3) Uani 1 1 d . . . . .
O4 O 0.12254(10) 0.43427(8) 0.44563(8) 0.0208(3) Uani 1 1 d . . . . .
O5 O 0.30444(10) 0.43952(9) 0.51476(9) 0.0258(3) Uani 1 1 d . . . . .
O6 O 0.18301(11) 0.39153(8) 0.91721(9) 0.0242(3) Uani 1 1 d . . . . .
O7 O 0.22432(11) 0.52069(9) 1.00507(9) 0.0255(3) Uani 1 1 d . . . . .
O8 O 0.34236(12) 0.39424(10) 1.01854(10) 0.0327(3) Uani 1 1 d . . . . .
F1 F 0.04097(12) 0.40217(16) 0.63667(11) 0.0783(6) Uani 1 1 d . . . . .
F2 F 0.12791(16) 0.52217(11) 0.62463(10) 0.0638(5) Uani 1 1 d . . . . .
F3 F 0.20325(11) 0.41312(9) 0.69086(8) 0.0378(3) Uani 1 1 d . . . . .
F4 F 0.38804(10) 0.41783(9) 0.81853(9) 0.0392(3) Uani 1 1 d . . . . .
F5 F 0.29300(11) 0.53627(8) 0.81638(8) 0.0356(3) Uani 1 1 d . . . . .
F6 F 0.43740(10) 0.52701(9) 0.90145(8) 0.0353(3) Uani 1 1 d . . . . .
C1 C 0.04904(13) 0.70580(11) 0.15822(11) 0.0155(3) Uani 1 1 d . . . . .
C2 C -0.00103(17) 0.43836(13) 0.13268(15) 0.0300(5) Uani 1 1 d . . . . .
H2B H -0.052069 0.414143 0.177660 0.045 Uiso 1 1 calc R U . . .
H2C H 0.026528 0.391565 0.093549 0.045 Uiso 1 1 calc R U . . .
H2D H -0.039520 0.481639 0.095373 0.045 Uiso 1 1 calc R U . . .
C3 C 0.09396(14) 0.48090(11) 0.18090(11) 0.0160(3) Uani 1 1 d . . . . .
C4 C 0.18172(14) 0.42553(11) 0.22090(11) 0.0145(3) Uani 1 1 d . . . . .
C5 C 0.17459(14) 0.33517(12) 0.22106(12) 0.0191(4) Uani 1 1 d . . . . .
H5 H 0.113020 0.306659 0.194487 0.023 Uiso 1 1 calc R U . . .
C6 C 0.25868(15) 0.28763(12) 0.26057(13) 0.0225(4) Uani 1 1 d . . . . .
H6A H 0.254825 0.225931 0.262602 0.027 Uiso 1 1 calc R U . . .
C7 C 0.34849(15) 0.33070(12) 0.29713(12) 0.0202(4) Uani 1 1 d . . . . .
H7 H 0.407336 0.299126 0.324123 0.024 Uiso 1 1 calc R U . . .
C8 C 0.35098(14) 0.42124(11) 0.29360(11) 0.0144(3) Uani 1 1 d . . . . .
C9 C 0.44404(14) 0.47142(11) 0.33359(11) 0.0156(3) Uani 1 1 d . . . . .
C10 C 0.54108(15) 0.42331(13) 0.37188(14) 0.0251(4) Uani 1 1 d . . . . .
H10A H 0.601056 0.464395 0.383964 0.038 Uiso 1 1 calc R U . . .
H10B H 0.565836 0.379519 0.327946 0.038 Uiso 1 1 calc R U . . .
H10C H 0.519748 0.394576 0.428741 0.038 Uiso 1 1 calc R U . . .
C11 C 0.49585(14) 0.69356(11) 0.36830(11) 0.0150(3) Uani 1 1 d . . . . .
C12 C 0.39068(17) 0.67533(13) 0.08038(13) 0.0262(4) Uani 1 1 d . . . . .
H12A H 0.356816 0.730383 0.098997 0.039 Uiso 1 1 calc R U . . .
H12B H 0.375766 0.665007 0.015687 0.039 Uiso 1 1 calc R U . . .
H12C H 0.470418 0.678275 0.090340 0.039 Uiso 1 1 calc R U . . .
C13 C 0.1759(2) 0.66299(16) 0.45669(15) 0.0438(6) Uani 1 1 d . . . . .
H13A H 0.226300 0.651657 0.507462 0.066 Uiso 1 1 calc R U . . .
H13B H 0.099642 0.658711 0.478094 0.066 Uiso 1 1 calc R U . . .
H13C H 0.189173 0.721540 0.432714 0.066 Uiso 1 1 calc R U . . .
C14 C 0.13788(17) 0.43641(15) 0.62206(13) 0.0315(5) Uani 1 1 d . . . . .
C15 C 0.35113(16) 0.48356(13) 0.86994(13) 0.0244(4) Uani 1 1 d . . . . .
H1A H 0.315(2) 0.5763(16) 0.1006(16) 0.029 Uiso 1 1 d . U . . .
H1B H -0.0229(19) 0.8061(17) 0.1173(15) 0.029 Uiso 1 1 d . U . . .
H1C H -0.083(2) 0.7292(15) 0.0851(16) 0.029 Uiso 1 1 d . U . . .
H2 H -0.021(2) 0.5999(15) 0.1298(16) 0.029 Uiso 1 1 d . U . . .
H2A H 0.172(2) 0.5567(16) 0.4012(16) 0.029 Uiso 1 1 d . U . . .
H6 H 0.560(2) 0.5864(16) 0.3970(16) 0.029 Uiso 1 1 d . U . . .
H7A H 0.5668(19) 0.7929(16) 0.4100(15) 0.029 Uiso 1 1 d . U . . .
H7B H 0.629(2) 0.7141(15) 0.4373(15) 0.029 Uiso 1 1 d . U . . .


_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 O1 2.0854(12) . ?
Zn1 O2 2.0857(13) . ?
Zn1 N4 2.2538(15) . ?
Zn1 N5 2.3688(14) . ?
Zn1 N3 2.3784(14) . ?
Zn1 S2 2.5431(5) . ?
Zn1 S1 2.6435(5) . ?
S1 C1 1.6842(17) . ?
S2 C11 1.6897(18) . ?
S3 O3 1.4354(15) . ?
S3 O4 1.4478(13) . ?
S3 O5 1.4492(13) . ?
S3 C14 1.826(2) . ?
S4 O8 1.4265(14) . ?
S4 O6 1.4467(13) . ?
S4 O7 1.4529(14) . ?
S4 C15 1.8271(19) . ?
N1 C1 1.332(2) . ?
N1 H1B 0.82(2) . ?
N1 H1C 0.89(2) . ?
N2 C1 1.354(2) . ?
N2 N3 1.370(2) . ?
N2 H2 0.80(2) . ?
N3 C3 1.282(2) . ?
N4 C8 1.343(2) . ?
N4 C4 1.349(2) . ?
N5 C9 1.279(2) . ?
N5 N6 1.367(2) . ?
N6 C11 1.352(2) . ?
N6 H6 0.79(2) . ?
N7 C11 1.328(2) . ?
N7 H7A 0.83(2) . ?
N7 H7B 0.87(2) . ?
O1 C12 1.439(2) . ?
O1 H1A 0.75(2) . ?
O2 C13 1.419(2) . ?
O2 H2A 0.76(2) . ?
F1 C14 1.307(3) . ?
F2 C14 1.324(3) . ?
F3 C14 1.333(2) . ?
F4 C15 1.339(2) . ?
F5 C15 1.331(2) . ?
F6 C15 1.325(2) . ?
C2 C3 1.502(2) . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C3 C4 1.484(2) . ?
C4 C5 1.392(2) . ?
C5 C6 1.383(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.393(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.488(2) . ?
C9 C10 1.500(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
O1 Zn1 O2 170.00(5) . . ?
O1 Zn1 N4 85.07(5) . . ?
O2 Zn1 N4 85.16(5) . . ?
O1 Zn1 N5 91.33(5) . . ?
O2 Zn1 N5 87.10(5) . . ?
N4 Zn1 N5 68.78(5) . . ?
O1 Zn1 N3 86.05(5) . . ?
O2 Zn1 N3 88.42(5) . . ?
N4 Zn1 N3 68.59(5) . . ?
N5 Zn1 N3 137.35(5) . . ?
O1 Zn1 S2 94.91(4) . . ?
O2 Zn1 S2 94.13(4) . . ?
N4 Zn1 S2 142.48(4) . . ?
N5 Zn1 S2 73.72(4) . . ?
N3 Zn1 S2 148.93(4) . . ?
O1 Zn1 S1 93.08(4) . . ?
O2 Zn1 S1 93.21(4) . . ?
N4 Zn1 S1 141.13(4) . . ?
N5 Zn1 S1 150.05(4) . . ?
N3 Zn1 S1 72.55(4) . . ?
S2 Zn1 S1 76.386(18) . . ?
C1 S1 Zn1 101.76(6) . . ?
C11 S2 Zn1 103.01(6) . . ?
O3 S3 O4 115.50(8) . . ?
O3 S3 O5 114.19(9) . . ?
O4 S3 O5 114.09(8) . . ?
O3 S3 C14 103.92(10) . . ?
O4 S3 C14 104.48(9) . . ?
O5 S3 C14 102.59(9) . . ?
O8 S4 O6 116.24(9) . . ?
O8 S4 O7 114.59(9) . . ?
O6 S4 O7 113.16(8) . . ?
O8 S4 C15 104.31(9) . . ?
O6 S4 C15 103.39(8) . . ?
O7 S4 C15 103.02(9) . . ?
C1 N1 H1B 118.6(16) . . ?
C1 N1 H1C 123.1(15) . . ?
H1B N1 H1C 118(2) . . ?
C1 N2 N3 120.29(15) . . ?
C1 N2 H2 119.5(17) . . ?
N3 N2 H2 120.1(17) . . ?
C3 N3 N2 118.35(14) . . ?
C3 N3 Zn1 119.81(11) . . ?
N2 N3 Zn1 121.69(11) . . ?
C8 N4 C4 118.65(15) . . ?
C8 N4 Zn1 120.44(11) . . ?
C4 N4 Zn1 120.86(11) . . ?
C9 N5 N6 119.21(15) . . ?
C9 N5 Zn1 120.01(11) . . ?
N6 N5 Zn1 120.78(11) . . ?
C11 N6 N5 119.43(14) . . ?
C11 N6 H6 119.3(18) . . ?
N5 N6 H6 121.2(18) . . ?
C11 N7 H7A 117.1(16) . . ?
C11 N7 H7B 121.3(15) . . ?
H7A N7 H7B 121(2) . . ?
C12 O1 Zn1 126.94(11) . . ?
C12 O1 H1A 106.5(18) . . ?
Zn1 O1 H1A 114.5(18) . . ?
C13 O2 Zn1 129.84(13) . . ?
C13 O2 H2A 110.2(18) . . ?
Zn1 O2 H2A 119.9(18) . . ?
N1 C1 N2 114.42(16) . . ?
N1 C1 S1 122.30(14) . . ?
N2 C1 S1 123.27(13) . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2D 109.5 . . ?
H2B C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
N3 C3 C4 114.64(15) . . ?
N3 C3 C2 126.18(16) . . ?
C4 C3 C2 119.16(15) . . ?
N4 C4 C5 122.09(16) . . ?
N4 C4 C3 116.02(15) . . ?
C5 C4 C3 121.89(15) . . ?
C6 C5 C4 118.84(16) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C7 119.41(17) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C6 C7 C8 118.74(17) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
N4 C8 C7 122.25(16) . . ?
N4 C8 C9 116.40(15) . . ?
C7 C8 C9 121.31(15) . . ?
N5 C9 C8 114.28(15) . . ?
N5 C9 C10 126.51(16) . . ?
C8 C9 C10 119.21(15) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N7 C11 N6 115.54(16) . . ?
N7 C11 S2 121.63(14) . . ?
N6 C11 S2 122.83(13) . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F1 C14 F2 108.3(2) . . ?
F1 C14 F3 107.61(18) . . ?
F2 C14 F3 107.46(18) . . ?
F1 C14 S3 111.64(16) . . ?
F2 C14 S3 111.59(15) . . ?
F3 C14 S3 110.07(14) . . ?
F6 C15 F5 108.52(16) . . ?
F6 C15 F4 108.19(16) . . ?
F5 C15 F4 107.67(16) . . ?
F6 C15 S4 110.96(13) . . ?
F5 C15 S4 111.07(13) . . ?
F4 C15 S4 110.31(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N2 N3 C3 -177.89(15) . . . . ?
C1 N2 N3 Zn1 -2.3(2) . . . . ?
C9 N5 N6 C11 179.23(15) . . . . ?
Zn1 N5 N6 C11 -0.85(19) . . . . ?
N3 N2 C1 N1 176.16(14) . . . . ?
N3 N2 C1 S1 -3.8(2) . . . . ?
Zn1 S1 C1 N1 -173.32(13) . . . . ?
Zn1 S1 C1 N2 6.68(15) . . . . ?
N2 N3 C3 C4 177.98(13) . . . . ?
Zn1 N3 C3 C4 2.31(19) . . . . ?
N2 N3 C3 C2 -0.5(3) . . . . ?
Zn1 N3 C3 C2 -176.17(14) . . . . ?
C8 N4 C4 C5 0.5(2) . . . . ?
Zn1 N4 C4 C5 -176.86(12) . . . . ?
C8 N4 C4 C3 -179.52(14) . . . . ?
Zn1 N4 C4 C3 3.15(19) . . . . ?
N3 C3 C4 N4 -3.5(2) . . . . ?
C2 C3 C4 N4 175.10(16) . . . . ?
N3 C3 C4 C5 176.50(15) . . . . ?
C2 C3 C4 C5 -4.9(2) . . . . ?
N4 C4 C5 C6 0.9(3) . . . . ?
C3 C4 C5 C6 -179.15(16) . . . . ?
C4 C5 C6 C7 -1.3(3) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C4 N4 C8 C7 -1.3(2) . . . . ?
Zn1 N4 C8 C7 176.00(12) . . . . ?
C4 N4 C8 C9 -179.19(14) . . . . ?
Zn1 N4 C8 C9 -1.85(19) . . . . ?
C6 C7 C8 N4 0.9(3) . . . . ?
C6 C7 C8 C9 178.60(16) . . . . ?
N6 N5 C9 C8 176.75(13) . . . . ?
Zn1 N5 C9 C8 -3.17(19) . . . . ?
N6 N5 C9 C10 -2.6(3) . . . . ?
Zn1 N5 C9 C10 177.45(14) . . . . ?
N4 C8 C9 N5 3.3(2) . . . . ?
C7 C8 C9 N5 -174.60(15) . . . . ?
N4 C8 C9 C10 -177.31(15) . . . . ?
C7 C8 C9 C10 4.8(2) . . . . ?
N5 N6 C11 N7 176.49(14) . . . . ?
N5 N6 C11 S2 -3.4(2) . . . . ?
Zn1 S2 C11 N7 -174.73(13) . . . . ?
Zn1 S2 C11 N6 5.18(15) . . . . ?
O3 S3 C14 F1 -56.87(18) . . . . ?
O4 S3 C14 F1 64.60(19) . . . . ?
O5 S3 C14 F1 -176.07(17) . . . . ?
O3 S3 C14 F2 -178.20(16) . . . . ?
O4 S3 C14 F2 -56.73(18) . . . . ?
O5 S3 C14 F2 62.59(17) . . . . ?
O3 S3 C14 F3 62.57(17) . . . . ?
O4 S3 C14 F3 -175.96(15) . . . . ?
O5 S3 C14 F3 -56.63(17) . . . . ?
O8 S4 C15 F6 -53.76(16) . . . . ?
O6 S4 C15 F6 -175.74(13) . . . . ?
O7 S4 C15 F6 66.23(15) . . . . ?
O8 S4 C15 F5 -174.57(13) . . . . ?
O6 S4 C15 F5 63.45(15) . . . . ?
O7 S4 C15 F5 -54.58(15) . . . . ?
O8 S4 C15 F4 66.12(15) . . . . ?
O6 S4 C15 F4 -55.86(15) . . . . ?
O7 S4 C15 F4 -173.89(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O7 0.75(2) 1.98(3) 2.7191(18) 169(3) 1_554
O1 H1A S4 0.75(2) 2.95(3) 3.6679(14) 162(2) 1_554
N1 H1B O4 0.82(2) 2.49(2) 3.150(2) 138(2) 2
N1 H1C O3 0.89(2) 2.42(2) 3.004(2) 124.1(19) 2
N7 H7A O8 0.83(2) 2.18(2) 2.790(2) 131(2) 2_656
N7 H7B O5 0.87(2) 2.59(2) 3.310(2) 140.1(19) 3_666
N7 H7B O3 0.87(2) 2.21(2) 3.039(2) 158(2) 3_666
N7 H7B S3 0.87(2) 2.84(2) 3.6932(18) 166(2) 3_666
N6 H6 O5 0.79(2) 2.13(3) 2.906(2) 167(2) 3_666
N2 H2 O6 0.80(2) 2.09(3) 2.830(2) 154(2) 3_566
N1 H1C O6 0.89(2) 2.22(2) 2.956(2) 141(2) 3_566
O2 H2A O4 0.76(2) 2.08(2) 2.8375(19) 175(3) .
O2 H2A S3 0.76(2) 2.94(2) 3.6133(15) 148(2) .

_refine_diff_density_max         0.680
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_pre5_a
_database_code_depnum_ccdc_archive 'CCDC 1895984'
loop_
_audit_author_name
_audit_author_address
'Jin Kim'
;Korea Basic Science Institute
South Korea
;
_audit_update_record             
;
2019-02-07 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H34 N14 O2 S4 Zn2, 4(C F3 O3 S)'
_chemical_formula_sum            'C26 H34 F12 N14 O14 S8 Zn2'
_chemical_formula_weight         1381.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   12.995(4)
_cell_length_b                   13.604(4)
_cell_length_c                   14.336(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.240(4)
_cell_angle_gamma                90
_cell_volume                     2407.2(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    29353
_cell_measurement_theta_min      1.848
_cell_measurement_theta_max      25.038

_exptl_crystal_description       platy
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   0.601
_exptl_transmission_factor_max   0.745
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.466
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29353
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.848
_diffrn_reflns_theta_max         25.038
_diffrn_reflns_theta_full        25.038
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4251
_reflns_number_gt                3448
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0515P)²+8.2361P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4251
_refine_ls_number_parameters     369
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1171
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.91701(4) 0.38171(4) 0.51772(3) 0.01539(15) Uani 1 1 d . . . . .
S1 S 0.96639(9) 0.29808(8) 0.38312(7) 0.0193(2) Uani 1 1 d . . . . .
S2 S 0.90328(8) 0.52606(8) 0.38379(7) 0.0182(2) Uani 1 1 d . . . . .
S3 S 0.77078(9) 1.05399(8) 0.43535(8) 0.0201(3) Uani 1 1 d . . . . .
S4 S 0.53944(8) 0.33921(8) 0.59847(7) 0.0156(2) Uani 1 1 d . . . . .
O1 O 0.7559(2) 0.3313(2) 0.4534(2) 0.0175(6) Uani 1 1 d D . . . .
O2 O 0.8482(3) 1.0067(3) 0.3962(3) 0.0391(9) Uani 1 1 d . . . . .
O3 O 0.7207(2) 1.1409(2) 0.3811(2) 0.0215(7) Uani 1 1 d . . . . .
O4 O 0.8062(3) 1.0625(2) 0.5407(2) 0.0276(7) Uani 1 1 d . . . . .
O5 O 0.5817(2) 0.3793(2) 0.5240(2) 0.0213(7) Uani 1 1 d . . . . .
O6 O 0.5699(3) 0.3921(2) 0.6899(2) 0.0246(7) Uani 1 1 d . . . . .
O7 O 0.4261(2) 0.3107(2) 0.5620(2) 0.0238(7) Uani 1 1 d . . . . .
N1 N 0.8995(3) 0.3664(3) 0.6645(2) 0.0128(7) Uani 1 1 d . . . . .
N2 N 0.9957(3) 0.2379(3) 0.5868(2) 0.0167(8) Uani 1 1 d . . . . .
N3 N 0.8197(3) 0.5153(3) 0.5512(2) 0.0144(7) Uani 1 1 d . . . . .
N4 N 1.0391(3) 0.1739(3) 0.5353(3) 0.0185(8) Uani 1 1 d . . . . .
N5 N 1.0679(3) 0.1278(3) 0.3928(3) 0.0246(9) Uani 1 1 d . . . . .
N6 N 0.7684(3) 0.5830(3) 0.4806(3) 0.0184(8) Uani 1 1 d . . . . .
N7 N 0.7403(3) 0.6515(3) 0.3293(3) 0.0233(9) Uani 1 1 d . . . . .
F1 F 0.6122(4) 0.9509(3) 0.3177(2) 0.0911(18) Uani 1 1 d . . . . .
F2 F 0.7009(3) 0.8781(2) 0.4509(3) 0.0451(8) Uani 1 1 d . . . . .
F3 F 0.5863(2) 0.9912(2) 0.4516(2) 0.0407(8) Uani 1 1 d . . . . .
F4 F 0.5852(2) 0.1632(2) 0.5503(2) 0.0316(7) Uani 1 1 d . . . . .
F5 F 0.71525(19) 0.2329(2) 0.66187(19) 0.0256(6) Uani 1 1 d . . . . .
F6 F 0.5778(2) 0.1745(2) 0.6977(2) 0.0309(7) Uani 1 1 d . . . . .
C1 C 1.0275(3) 0.1943(3) 0.4398(3) 0.0172(9) Uani 1 1 d . . . . .
C2 C 1.0498(4) 0.1255(4) 0.7298(3) 0.0261(11) Uani 1 1 d . . . . .
H2A H 1.028518 0.068561 0.686139 0.039 Uiso 1 1 calc R U . . .
H2B H 1.024539 0.116471 0.786904 0.039 Uiso 1 1 calc R U . . .
H2C H 1.128895 0.131827 0.751885 0.039 Uiso 1 1 calc R U . . .
C3 C 1.0001(3) 0.2166(3) 0.6757(3) 0.0160(9) Uani 1 1 d . . . . .
C4 C 0.9483(3) 0.2911(3) 0.7222(3) 0.0143(8) Uani 1 1 d . . . . .
C5 C 0.9473(3) 0.2821(3) 0.8183(3) 0.0163(9) Uani 1 1 d . . . . .
H5 H 0.983823 0.229221 0.858452 0.020 Uiso 1 1 calc R U . . .
C6 C 0.8918(3) 0.3521(3) 0.8548(3) 0.0181(9) Uani 1 1 d . . . . .
H6 H 0.889887 0.347603 0.920349 0.022 Uiso 1 1 calc R U . . .
C7 C 0.8395(3) 0.4281(3) 0.7950(3) 0.0166(9) Uani 1 1 d . . . . .
H7 H 0.799809 0.475530 0.818347 0.020 Uiso 1 1 calc R U . . .
C8 C 0.8457(3) 0.4345(3) 0.7000(3) 0.0139(8) Uani 1 1 d . . . . .
C9 C 0.7922(3) 0.5134(3) 0.6301(3) 0.0148(9) Uani 1 1 d . . . . .
C10 C 0.7113(4) 0.5829(3) 0.6495(3) 0.0204(9) Uani 1 1 d . . . . .
H10A H 0.730585 0.650581 0.638461 0.031 Uiso 1 1 calc R U . . .
H10B H 0.711843 0.575565 0.717602 0.031 Uiso 1 1 calc R U . . .
H10C H 0.638867 0.567809 0.604920 0.031 Uiso 1 1 calc R U . . .
C11 C 0.7983(3) 0.5912(3) 0.3981(3) 0.0183(9) Uani 1 1 d . . . . .
C12 C 0.6598(4) 0.9643(4) 0.4105(3) 0.0295(11) Uani 1 1 d . . . . .
C13 C 0.6079(3) 0.2211(3) 0.6287(3) 0.0195(9) Uani 1 1 d . . . . .
H1A H 0.752(4) 0.272(4) 0.436(4) 0.023 Uiso 1 1 d . U . . .
H1B H 0.708(3) 0.347(4) 0.481(3) 0.023 Uiso 1 1 d D U . . .
H4A H 1.068(4) 0.120(4) 0.561(4) 0.023 Uiso 1 1 d . U . . .
H5A H 1.059(4) 0.140(4) 0.327(4) 0.023 Uiso 1 1 d . U . . .
H5B H 1.101(4) 0.075(4) 0.424(4) 0.023 Uiso 1 1 d . U . . .
H6A H 0.709(4) 0.613(4) 0.485(3) 0.023 Uiso 1 1 d . U . . .
H7A H 0.685(4) 0.681(4) 0.333(3) 0.023 Uiso 1 1 d . U . . .
H7B H 0.751(4) 0.652(4) 0.270(4) 0.023 Uiso 1 1 d . U . . .


_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 O1 2.120(3) . ?
Zn1 N1 2.196(3) . ?
Zn1 N2 2.285(4) . ?
Zn1 N3 2.347(4) . ?
Zn1 S1 2.4911(12) . ?
Zn1 S2 2.6378(13) 3_766 ?
Zn1 S2 2.7130(13) . ?
S1 C1 1.697(4) . ?
S2 C11 1.692(4) . ?
S3 O4 1.439(3) . ?
S3 O2 1.448(3) . ?
S3 O3 1.452(3) . ?
S3 C12 1.837(5) . ?
S4 O6 1.438(3) . ?
S4 O5 1.451(3) . ?
S4 O7 1.453(3) . ?
S4 C13 1.823(5) . ?
O1 H1A 0.85(5) . ?
O1 H1B 0.87(2) . ?
N1 C4 1.344(5) . ?
N1 C8 1.352(5) . ?
N2 C3 1.291(5) . ?
N2 N4 1.373(5) . ?
N3 C9 1.290(5) . ?
N3 N6 1.376(5) . ?
N4 C1 1.358(5) . ?
N4 H4A 0.86(5) . ?
N5 C1 1.330(6) . ?
N5 H5A 0.93(5) . ?
N5 H5B 0.88(5) . ?
N6 C11 1.360(6) . ?
N6 H6A 0.90(5) . ?
N7 C11 1.322(6) . ?
N7 H7A 0.84(5) . ?
N7 H7B 0.91(5) . ?
F1 C12 1.292(6) . ?
F2 C12 1.343(6) . ?
F3 C12 1.321(6) . ?
F4 C13 1.327(5) . ?
F5 C13 1.335(5) . ?
F6 C13 1.333(5) . ?
C2 C3 1.497(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.486(6) . ?
C4 C5 1.387(6) . ?
C5 C6 1.392(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.485(6) . ?
C9 C10 1.501(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
O1 Zn1 N1 90.11(12) . . ?
O1 Zn1 N2 99.13(12) . . ?
N1 Zn1 N2 70.72(12) . . ?
O1 Zn1 N3 79.48(12) . . ?
N1 Zn1 N3 69.74(12) . . ?
N2 Zn1 N3 140.42(11) . . ?
O1 Zn1 S1 88.52(9) . . ?
N1 Zn1 S1 145.90(10) . . ?
N2 Zn1 S1 75.88(9) . . ?
N3 Zn1 S1 142.91(8) . . ?
O1 Zn1 S2 167.15(9) . 3_766 ?
N1 Zn1 S2 82.66(9) . 3_766 ?
N2 Zn1 S2 88.52(9) . 3_766 ?
N3 Zn1 S2 88.04(9) . 3_766 ?
S1 Zn1 S2 103.43(4) . 3_766 ?
O1 Zn1 S2 95.10(9) . . ?
N1 Zn1 S2 138.01(10) . . ?
N2 Zn1 S2 148.00(9) . . ?
N3 Zn1 S2 70.36(8) . . ?
S1 Zn1 S2 76.00(4) . . ?
S2 Zn1 S2 83.43(4) 3_766 . ?
C1 S1 Zn1 101.79(14) . . ?
C11 S2 Zn1 107.37(15) . 3_766 ?
C11 S2 Zn1 99.80(15) . . ?
Zn1 S2 Zn1 96.57(4) 3_766 . ?
O4 S3 O2 114.2(2) . . ?
O4 S3 O3 116.04(19) . . ?
O2 S3 O3 113.8(2) . . ?
O4 S3 C12 103.3(2) . . ?
O2 S3 C12 103.2(2) . . ?
O3 S3 C12 104.1(2) . . ?
O6 S4 O5 115.04(19) . . ?
O6 S4 O7 114.84(19) . . ?
O5 S4 O7 114.20(19) . . ?
O6 S4 C13 104.50(19) . . ?
O5 S4 C13 103.71(19) . . ?
O7 S4 C13 102.41(19) . . ?
Zn1 O1 H1A 113(3) . . ?
Zn1 O1 H1B 118(3) . . ?
H1A O1 H1B 113(5) . . ?
C4 N1 C8 119.3(3) . . ?
C4 N1 Zn1 119.5(3) . . ?
C8 N1 Zn1 121.1(3) . . ?
C3 N2 N4 119.4(4) . . ?
C3 N2 Zn1 119.8(3) . . ?
N4 N2 Zn1 120.9(3) . . ?
C9 N3 N6 117.0(3) . . ?
C9 N3 Zn1 118.7(3) . . ?
N6 N3 Zn1 122.4(2) . . ?
C1 N4 N2 118.6(4) . . ?
C1 N4 H4A 121(3) . . ?
N2 N4 H4A 121(3) . . ?
C1 N5 H5A 117(3) . . ?
C1 N5 H5B 120(3) . . ?
H5A N5 H5B 123(4) . . ?
C11 N6 N3 119.3(4) . . ?
C11 N6 H6A 121(3) . . ?
N3 N6 H6A 119(3) . . ?
C11 N7 H7A 124(3) . . ?
C11 N7 H7B 119(3) . . ?
H7A N7 H7B 116(4) . . ?
N5 C1 N4 115.8(4) . . ?
N5 C1 S1 121.5(3) . . ?
N4 C1 S1 122.7(3) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 113.8(4) . . ?
N2 C3 C2 125.2(4) . . ?
C4 C3 C2 121.0(4) . . ?
N1 C4 C5 122.0(4) . . ?
N1 C4 C3 115.9(3) . . ?
C5 C4 C3 122.1(4) . . ?
C4 C5 C6 118.6(4) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C7 C6 C5 119.5(4) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 119.1(4) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
N1 C8 C7 121.4(4) . . ?
N1 C8 C9 115.5(3) . . ?
C7 C8 C9 123.1(4) . . ?
N3 C9 C8 113.9(4) . . ?
N3 C9 C10 123.5(4) . . ?
C8 C9 C10 122.5(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N7 C11 N6 116.7(4) . . ?
N7 C11 S2 121.8(3) . . ?
N6 C11 S2 121.5(3) . . ?
F1 C12 F3 108.5(5) . . ?
F1 C12 F2 108.6(4) . . ?
F3 C12 F2 107.2(4) . . ?
F1 C12 S3 112.8(3) . . ?
F3 C12 S3 111.2(3) . . ?
F2 C12 S3 108.3(4) . . ?
F4 C13 F6 107.9(4) . . ?
F4 C13 F5 107.7(3) . . ?
F6 C13 F5 108.1(3) . . ?
F4 C13 S4 111.1(3) . . ?
F6 C13 S4 111.1(3) . . ?
F5 C13 S4 110.9(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1B O5 0.87(2) 1.97(2) 2.831(4) 171(5) .
O1 H1A S3 0.85(5) 2.97(5) 3.791(4) 164(4) 1_545
O1 H1A O3 0.85(5) 1.94(5) 2.775(4) 170(5) 1_545
N4 H4A O2 0.86(5) 2.02(5) 2.871(5) 169(5) 3_766
N5 H5A O6 0.93(5) 2.06(5) 2.929(5) 155(4) 4_665
N5 H5B S3 0.88(5) 2.80(5) 3.654(4) 164(4) 3_766
N5 H5B O4 0.88(5) 2.20(5) 3.052(5) 162(4) 3_766
N6 H6A O7 0.90(5) 1.97(5) 2.809(5) 156(4) 3_666
N7 H7A O7 0.84(5) 2.39(5) 3.080(5) 139(4) 3_666
N7 H7B O3 0.91(5) 2.31(5) 3.214(5) 176(4) 2_645

_refine_diff_density_max         0.905
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_pre3_a
_database_code_depnum_ccdc_archive 'CCDC 1895982'
loop_
_audit_author_name
_audit_author_address
'Jin Kim'
;Korea Basic Science Institute
South Korea
;
_audit_update_record             
;
2019-02-07 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_pre3_a              
;
PROBLEM: Check Calcd Resid. Dens.  1.63A   From F10             3.52 eA-3
RESPONSE: The CF3 group of the triflate ion could not be well-refined due to the low quality of the crystal.
;
_vrf_DIFMN02_pre3_a              
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: This alert is due to the low quality of the crystal.
;
_vrf_PLAT097_pre3_a              
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.35 eA-3
RESPONSE: This alert is due to the low quality of the crystal.
;
_vrf_PLAT098_pre3_a              
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -2.96 eA-3
RESPONSE: This alert is due to the low quality of the crystal.
;
_vrf_PLAT341_pre3_a              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01944 Ang.
RESPONSE: This alert is due to the low quality of the crystal.
;
_vrf_PLAT420_pre3_a              
;
PROBLEM: D-H Without Acceptor       O14      --H14      .     Please Check
RESPONSE: Due to the low quality of the crystal, the O-H hydrogen atoms could not be located in the Fourier difference map.
;
_vrf_PLAT780_pre3_a              
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !
RESPONSE: Coordinates form a properly connected set in the unit cell after symmetry operation.
;
_vrf_PLAT971_pre3_a_2            
;
PROBLEM: Check Calcd Resid. Dens.  1.30A   From F12             3.04 eA-3
RESPONSE: The low quality of the crystal caused a sub-optimal modeling of the triflate anion.
;
_vrf_PLAT972_pre3_a              
;
PROBLEM: Check Calcd Resid. Dens.  0.12A   From O13            -2.91 eA-3
RESPONSE: The low quality of the crystal caused a sub-optimal modeling of the triflate anion.
;
# Added during the CSD deposition process: Thursday 07 February 2019 12:19 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C25 H28 Cu2 F9 N14 O9 S7, C F3 O3 S, 2(C H4 O)'
_chemical_formula_sum            'C28 H36 Cu2 F12 N14 O14 S8'
_chemical_formula_weight         1404.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   9.406(3)
_cell_length_b                   12.823(4)
_cell_length_c                   42.578(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.368(5)
_cell_angle_gamma                90
_cell_volume                     5113(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    29539
_cell_measurement_theta_min      1.659
_cell_measurement_theta_max      25.060

_exptl_crystal_description       platy
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_F_000             2832
_exptl_transmission_factor_min   0.680
_exptl_transmission_factor_max   0.745
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.276
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29539
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         1.659
_diffrn_reflns_theta_max         25.060
_diffrn_reflns_theta_full        25.060
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             8812
_reflns_number_gt                5861
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1477P)²+113.1263P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8812
_refine_ls_number_parameters     663
_refine_ls_number_restraints     220
_refine_ls_R_factor_all          0.1586
_refine_ls_R_factor_gt           0.1148
_refine_ls_wR_factor_ref         0.3171
_refine_ls_wR_factor_gt          0.2856
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.17977(13) 0.27750(10) 0.53838(3) 0.0173(4) Uani 1 1 d . U . . .
Cu2 Cu 0.68346(18) 0.14978(14) 0.73249(4) 0.0404(5) Uani 1 1 d . U . . .
S1 S 0.3395(3) 0.4109(2) 0.54997(7) 0.0197(6) Uani 1 1 d . U . . .
S2 S 0.4702(3) 0.0779(3) 0.74183(8) 0.0323(8) Uani 1 1 d . U . . .
S3 S 0.3861(3) 0.0528(2) 0.61177(7) 0.0203(6) Uani 1 1 d . U . . .
S4 S 0.5985(3) 0.0588(2) 0.62940(7) 0.0263(7) Uani 1 1 d . U . . .
S5 S 0.8664(3) 0.3309(2) 0.57641(7) 0.0217(6) Uani 1 1 d . U . . .
S6 S 0.5449(4) 0.4402(3) 0.72751(8) 0.0392(8) Uani 1 1 d . U . . .
S7 S 0.4118(3) 0.2227(2) 0.48124(7) 0.0220(6) Uani 1 1 d . U . . .
S8 S 0.2643(7) 0.7817(3) 0.63381(10) 0.0778(15) Uani 1 1 d D U . . .
N1 N 0.1078(9) 0.3648(7) 0.5023(2) 0.0164(17) Uani 1 1 d . U . . .
N2 N 0.0168(8) 0.1901(6) 0.5208(2) 0.0147(17) Uani 1 1 d . U . . .
N3 N 0.2479(9) 0.1650(7) 0.5665(2) 0.0186(18) Uani 1 1 d . U . . .
N4 N 0.3530(9) 0.5719(7) 0.5115(2) 0.021(2) Uani 1 1 d . U . . .
H4A H 0.322207 0.609476 0.494927 0.025 Uiso 1 1 calc R U . . .
H4B H 0.427178 0.592884 0.523994 0.025 Uiso 1 1 calc R U . . .
N5 N 0.1733(9) 0.4579(7) 0.4965(2) 0.0183(19) Uani 1 1 d . U . . .
H5A H 0.143446 0.497967 0.480493 0.022 Uiso 1 1 calc R U . . .
N6 N 0.1534(9) 0.0982(7) 0.5802(2) 0.023(2) Uani 1 1 d . U . . .
N7 N 0.4926(9) 0.1949(7) 0.5724(2) 0.022(2) Uani 1 1 d . U . . .
H7A H 0.486414 0.237313 0.556064 0.026 Uiso 1 1 calc R U . . .
H7B H 0.576073 0.182665 0.582853 0.026 Uiso 1 1 calc R U . . .
N8 N 0.4695(11) 0.1834(8) 0.6701(3) 0.032(2) Uani 1 1 d . U . . .
H8A H 0.464418 0.217183 0.687935 0.039 Uiso 1 1 calc R U . . .
H8B H 0.396497 0.184074 0.655565 0.039 Uiso 1 1 calc R U . . .
N9 N 0.6955(11) 0.1307(8) 0.6869(3) 0.034(2) Uani 1 1 d . U . . .
N10 N 0.8823(12) 0.2006(8) 0.7357(3) 0.043(2) Uani 1 1 d . U . . .
N11 N 0.6863(13) 0.2120(9) 0.7737(3) 0.048(3) Uani 1 1 d . U . . .
N12 N 0.8120(11) 0.0845(9) 0.6752(3) 0.038(2) Uani 1 1 d . U . . .
N13 N 0.5711(14) 0.1998(10) 0.7906(3) 0.051(3) Uani 1 1 d . U . . .
H13 H 0.565684 0.232502 0.808588 0.061 Uiso 1 1 calc R U . . .
N14 N 0.3508(15) 0.1206(12) 0.7939(3) 0.056(3) Uani 1 1 d . U . . .
H14A H 0.345070 0.153001 0.811925 0.067 Uiso 1 1 calc R U . . .
H14B H 0.281274 0.079051 0.786345 0.067 Uiso 1 1 calc R U . . .
O1 O 1.0214(8) 0.3276(6) 0.58279(19) 0.0257(18) Uani 1 1 d . U . . .
O2 O 0.8172(9) 0.3911(6) 0.54867(19) 0.0288(18) Uani 1 1 d . U . . .
O3 O 0.7950(8) 0.2326(6) 0.5793(2) 0.034(2) Uani 1 1 d . U . . .
O4 O 0.650(2) 0.4657(11) 0.7536(3) 0.106(4) Uani 1 1 d . U . . .
O5 O 0.5037(11) 0.3298(8) 0.7256(2) 0.0477(17) Uani 1 1 d . U . . .
O6 O 0.4278(18) 0.5124(13) 0.7222(4) 0.102(3) Uani 1 1 d . U . . .
O7 O 0.5384(8) 0.2210(6) 0.50339(19) 0.0256(17) Uani 1 1 d . U . . .
O8 O 0.2868(8) 0.1785(6) 0.4932(2) 0.0284(19) Uani 1 1 d . U . . .
O9 O 0.3881(8) 0.3217(6) 0.46478(19) 0.0265(18) Uani 1 1 d . U . . .
O11 O 0.3111(19) 0.8514(10) 0.6578(3) 0.106(4) Uani 1 1 d D U . . .
O12 O 0.1871(11) 0.8166(7) 0.6060(2) 0.0477(17) Uani 1 1 d D U . . .
O13 O 0.1495(15) 0.7262(11) 0.6505(3) 0.102(3) Uani 1 1 d D U . . .
O14 O 0.5800(15) 0.2582(13) 0.8510(4) 0.091(3) Uani 1 1 d . U . . .
H14 H 0.537023 0.315550 0.851499 0.137 Uiso 1 1 calc R U . . .
C28 C 0.220(3) 0.378(2) 0.6475(7) 0.116(6) Uani 1 1 d . U . . .
H28A H 0.269377 0.385251 0.668681 0.174 Uiso 1 1 calc R U . . .
H28B H 0.124143 0.407973 0.647091 0.174 Uiso 1 1 calc R U . . .
H28C H 0.274004 0.414005 0.632216 0.174 Uiso 1 1 calc R U . . .
C1 C 0.2885(10) 0.4847(8) 0.5174(3) 0.017(2) Uani 1 1 d . U . . .
C2 C -0.0204(13) 0.3653(10) 0.4488(3) 0.028(3) Uani 1 1 d . U . . .
H2A H -0.060957 0.435204 0.450469 0.042 Uiso 1 1 calc R U . . .
H2B H -0.091027 0.319528 0.437383 0.042 Uiso 1 1 calc R U . . .
H2C H 0.065048 0.369153 0.437294 0.042 Uiso 1 1 calc R U . . .
C3 C 0.0189(10) 0.3225(8) 0.4810(3) 0.015(2) Uani 1 1 d . U . . .
C4 C -0.0395(10) 0.2215(8) 0.4919(3) 0.017(2) Uani 1 1 d . U . . .
C5 C -0.1419(11) 0.1634(8) 0.4744(3) 0.021(2) Uani 1 1 d . U . . .
H5 H -0.177285 0.184343 0.453754 0.026 Uiso 1 1 calc R U . . .
C6 C -0.1921(11) 0.0732(9) 0.4879(3) 0.025(2) Uani 1 1 d . U . . .
H6 H -0.261964 0.031433 0.476236 0.030 Uiso 1 1 calc R U . . .
C7 C -0.1408(11) 0.0444(8) 0.5180(3) 0.021(2) Uani 1 1 d . U . . .
H7 H -0.177167 -0.015605 0.527569 0.025 Uiso 1 1 calc R U . . .
C8 C -0.0334(11) 0.1055(8) 0.5344(3) 0.019(2) Uani 1 1 d . U . . .
C9 C 0.0297(11) 0.0726(8) 0.5664(3) 0.018(2) Uani 1 1 d . U . . .
C10 C -0.0545(12) -0.0023(9) 0.5847(3) 0.030(3) Uani 1 1 d . U . . .
H10A H -0.006005 -0.011749 0.605945 0.044 Uiso 1 1 calc R U . . .
H10B H -0.061846 -0.069628 0.573839 0.044 Uiso 1 1 calc R U . . .
H10C H -0.150417 0.025873 0.586363 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3766(11) 0.1498(8) 0.5812(3) 0.017(2) Uani 1 1 d . U . . .
C12 C 0.5854(12) 0.1321(9) 0.6652(3) 0.027(2) Uani 1 1 d . U . . .
C13 C 0.4626(16) 0.1340(10) 0.7783(3) 0.038(3) Uani 1 1 d . U . . .
C14 C 0.816(2) 0.3361(13) 0.8107(4) 0.072(5) Uani 1 1 d . U . . .
H14C H 0.744244 0.315448 0.824698 0.108 Uiso 1 1 calc R U . . .
H14D H 0.802726 0.409539 0.804828 0.108 Uiso 1 1 calc R U . . .
H14E H 0.911880 0.326658 0.821690 0.108 Uiso 1 1 calc R U . . .
C15 C 0.8020(19) 0.2709(10) 0.7821(4) 0.053(3) Uani 1 1 d . U . . .
C16 C 0.9114(18) 0.2602(11) 0.7603(4) 0.053(3) Uani 1 1 d . U . . .
C17 C 1.0586(19) 0.3048(11) 0.7662(5) 0.060(4) Uani 1 1 d . U . . .
H17 H 1.087959 0.345413 0.784299 0.073 Uiso 1 1 calc R U . . .
C18 C 1.146(2) 0.2828(13) 0.7438(5) 0.069(4) Uani 1 1 d . U . . .
H18 H 1.238715 0.313249 0.746073 0.083 Uiso 1 1 calc R U . . .
C19 C 1.1142(17) 0.2223(13) 0.7190(5) 0.060(4) Uani 1 1 d . U . . .
H19 H 1.182369 0.209781 0.704282 0.072 Uiso 1 1 calc R U . . .
C20 C 0.9796(15) 0.1774(12) 0.7147(4) 0.048(3) Uani 1 1 d . U . . .
C21 C 0.9420(14) 0.1057(13) 0.6894(4) 0.046(3) Uani 1 1 d . U . . .
C22 C 1.0614(15) 0.0491(15) 0.6757(4) 0.057(4) Uani 1 1 d . U . . .
H22A H 1.021666 -0.004248 0.660890 0.085 Uiso 1 1 calc R U . . .
H22B H 1.122724 0.015890 0.692675 0.085 Uiso 1 1 calc R U . . .
H22C H 1.117805 0.098794 0.664499 0.085 Uiso 1 1 calc R U . . .
C23 C 0.8082(15) 0.4092(13) 0.6090(3) 0.046(3) Uani 1 1 d . U . . .
C24 C 0.6458(18) 0.4524(13) 0.6940(4) 0.051(3) Uani 1 1 d . U . . .
C25 C 0.4492(12) 0.1309(10) 0.4501(3) 0.030(2) Uani 1 1 d . U . . .
C26 C 0.3649(19) 0.6750(11) 0.6270(3) 0.081(4) Uani 1 1 d D U . . .
C27 C 0.678(3) 0.252(2) 0.8756(7) 0.116(6) Uani 1 1 d . U . . .
H27A H 0.703179 0.322117 0.883253 0.174 Uiso 1 1 calc R U . . .
H27B H 0.763346 0.216997 0.869155 0.174 Uiso 1 1 calc R U . . .
H27C H 0.639559 0.211678 0.892460 0.174 Uiso 1 1 calc R U . . .
O15 O 0.2090(16) 0.2711(13) 0.6396(3) 0.091(3) Uani 1 1 d . U . . .
H15 H 0.204847 0.264360 0.619912 0.137 Uiso 1 1 calc R U . . .
F1 F 0.8700(12) 0.5011(8) 0.6101(3) 0.081(3) Uani 1 1 d . U . . .
F2 F 0.8447(10) 0.3613(10) 0.6363(2) 0.077(3) Uani 1 1 d . U . . .
F3 F 0.6655(9) 0.4180(9) 0.6053(2) 0.073(3) Uani 1 1 d . U . . .
F4 F 0.7664(13) 0.3959(10) 0.6975(3) 0.095(3) Uani 1 1 d . U . . .
F5 F 0.6834(16) 0.5492(10) 0.6884(3) 0.107(3) Uani 1 1 d . U . . .
F6 F 0.5703(14) 0.4193(9) 0.6673(3) 0.088(2) Uani 1 1 d . U . . .
F7 F 0.5684(7) 0.1571(6) 0.43724(16) 0.0338(17) Uani 1 1 d . U . . .
F8 F 0.4674(8) 0.0332(6) 0.4619(2) 0.050(2) Uani 1 1 d . U . . .
F9 F 0.3434(7) 0.1299(7) 0.4274(2) 0.054(2) Uani 1 1 d . U . . .
F10 F 0.3570(13) 0.6303(9) 0.6008(3) 0.088(2) Uani 1 1 d D U . . .
F11 F 0.4131(13) 0.6230(10) 0.6521(3) 0.095(3) Uani 1 1 d D U . . .
F12 F 0.4833(15) 0.7403(10) 0.6214(3) 0.107(3) Uani 1 1 d D U . . .


_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
Cu1 N3 1.943(9) . ?
Cu1 N1 1.969(9) . ?
Cu1 N2 1.988(8) . ?
Cu1 S1 2.300(3) . ?
Cu2 N11 1.926(13) . ?
Cu2 N9 1.970(12) . ?
Cu2 N10 1.973(11) . ?
Cu2 S2 2.276(4) . ?
S1 C1 1.709(11) . ?
S2 C13 1.717(13) . ?
S3 C11 1.797(11) . ?
S3 S4 2.069(4) . ?
S4 C12 1.803(13) . ?
S5 O3 1.438(9) . ?
S5 O2 1.450(8) . ?
S5 O1 1.458(8) . ?
S5 C23 1.838(14) . ?
S6 O6 1.440(15) . ?
S6 O4 1.451(14) . ?
S6 O5 1.468(10) . ?
S6 C24 1.794(18) . ?
S7 O8 1.441(8) . ?
S7 O7 1.449(8) . ?
S7 O9 1.457(8) . ?
S7 C25 1.830(12) . ?
S8 O11 1.396(11) . ?
S8 O12 1.403(9) . ?
S8 O13 1.523(13) . ?
S8 C26 1.704(14) . ?
N1 C3 1.294(13) . ?
N1 N5 1.376(12) . ?
N2 C8 1.337(14) . ?
N2 C4 1.354(14) . ?
N3 C11 1.326(13) . ?
N3 N6 1.401(12) . ?
N4 C1 1.307(14) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N5 C1 1.380(13) . ?
N5 H5A 0.8800 . ?
N6 C9 1.295(14) . ?
N7 C11 1.319(14) . ?
N7 H7A 0.8800 . ?
N7 H7B 0.8800 . ?
N8 C12 1.307(16) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
N9 C12 1.323(15) . ?
N9 N12 1.379(15) . ?
N10 C16 1.307(19) . ?
N10 C20 1.37(2) . ?
N11 C15 1.35(2) . ?
N11 N13 1.363(19) . ?
N12 C21 1.340(17) . ?
N13 C13 1.389(19) . ?
N13 H13 0.8800 . ?
N14 C13 1.307(19) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
O14 C27 1.33(3) . ?
O14 H14 0.8400 . ?
C28 O15 1.41(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C2 C3 1.492(16) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.497(15) . ?
C4 C5 1.378(15) . ?
C5 C6 1.392(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.410(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.497(16) . ?
C9 C10 1.507(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 C15 1.47(2) . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C15 C16 1.45(3) . ?
C16 C17 1.50(2) . ?
C17 C18 1.35(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.32(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.39(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.44(2) . ?
C21 C22 1.50(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 F1 1.313(19) . ?
C23 F2 1.330(18) . ?
C23 F3 1.341(16) . ?
C24 F5 1.318(19) . ?
C24 F4 1.34(2) . ?
C24 F6 1.350(17) . ?
C25 F9 1.322(14) . ?
C25 F7 1.338(13) . ?
C25 F8 1.353(16) . ?
C26 F10 1.248(14) . ?
C26 F11 1.305(14) . ?
C26 F12 1.431(16) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O15 H15 0.8400 . ?

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 Cu1 N1 166.3(4) . . ?
N3 Cu1 N2 90.7(4) . . ?
N1 Cu1 N2 80.2(4) . . ?
N3 Cu1 S1 104.4(3) . . ?
N1 Cu1 S1 85.1(3) . . ?
N2 Cu1 S1 164.9(3) . . ?
N11 Cu2 N9 162.2(5) . . ?
N11 Cu2 N10 82.5(6) . . ?
N9 Cu2 N10 88.1(5) . . ?
N11 Cu2 S2 86.9(4) . . ?
N9 Cu2 S2 104.8(3) . . ?
N10 Cu2 S2 165.2(4) . . ?
C1 S1 Cu1 96.3(4) . . ?
C13 S2 Cu2 95.8(6) . . ?
C11 S3 S4 102.6(4) . . ?
C12 S4 S3 100.7(4) . . ?
O3 S5 O2 114.8(5) . . ?
O3 S5 O1 115.2(5) . . ?
O2 S5 O1 113.8(5) . . ?
O3 S5 C23 103.9(7) . . ?
O2 S5 C23 103.3(6) . . ?
O1 S5 C23 103.8(6) . . ?
O6 S6 O4 115.4(10) . . ?
O6 S6 O5 114.6(9) . . ?
O4 S6 O5 114.6(7) . . ?
O6 S6 C24 105.9(8) . . ?
O4 S6 C24 102.6(10) . . ?
O5 S6 C24 101.4(7) . . ?
O8 S7 O7 114.3(5) . . ?
O8 S7 O9 114.8(5) . . ?
O7 S7 O9 113.9(5) . . ?
O8 S7 C25 102.8(5) . . ?
O7 S7 C25 105.0(5) . . ?
O9 S7 C25 104.1(6) . . ?
O11 S8 O12 121.1(8) . . ?
O11 S8 O13 98.5(10) . . ?
O12 S8 O13 102.0(8) . . ?
O11 S8 C26 119.8(9) . . ?
O12 S8 C26 111.3(7) . . ?
O13 S8 C26 97.7(8) . . ?
C3 N1 N5 120.7(9) . . ?
C3 N1 Cu1 117.5(7) . . ?
N5 N1 Cu1 120.3(6) . . ?
C8 N2 C4 120.8(9) . . ?
C8 N2 Cu1 125.7(7) . . ?
C4 N2 Cu1 113.4(7) . . ?
C11 N3 N6 107.4(9) . . ?
C11 N3 Cu1 129.4(7) . . ?
N6 N3 Cu1 121.7(7) . . ?
C1 N4 H4A 120.0 . . ?
C1 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
N1 N5 C1 116.1(9) . . ?
N1 N5 H5A 122.0 . . ?
C1 N5 H5A 122.0 . . ?
C9 N6 N3 123.0(9) . . ?
C11 N7 H7A 120.0 . . ?
C11 N7 H7B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
C12 N8 H8A 120.0 . . ?
C12 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C12 N9 N12 110.4(11) . . ?
C12 N9 Cu2 125.1(9) . . ?
N12 N9 Cu2 122.0(8) . . ?
C16 N10 C20 123.2(14) . . ?
C16 N10 Cu2 112.0(12) . . ?
C20 N10 Cu2 124.8(10) . . ?
C15 N11 N13 126.0(13) . . ?
C15 N11 Cu2 114.6(12) . . ?
N13 N11 Cu2 119.2(9) . . ?
C21 N12 N9 118.2(12) . . ?
N11 N13 C13 117.6(11) . . ?
N11 N13 H13 121.2 . . ?
C13 N13 H13 121.2 . . ?
C13 N14 H14A 120.0 . . ?
C13 N14 H14B 120.0 . . ?
H14A N14 H14B 120.0 . . ?
C27 O14 H14 109.5 . . ?
O15 C28 H28A 109.5 . . ?
O15 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O15 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C1 N5 116.0(10) . . ?
N4 C1 S1 122.1(8) . . ?
N5 C1 S1 121.9(8) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C2 125.4(10) . . ?
N1 C3 C4 112.2(9) . . ?
C2 C3 C4 122.4(9) . . ?
N2 C4 C5 121.5(10) . . ?
N2 C4 C3 114.4(9) . . ?
C5 C4 C3 124.0(10) . . ?
C4 C5 C6 118.3(11) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C7 C6 C5 120.1(10) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 119.0(10) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
N2 C8 C7 120.1(10) . . ?
N2 C8 C9 119.9(9) . . ?
C7 C8 C9 120.0(10) . . ?
N6 C9 C8 127.1(9) . . ?
N6 C9 C10 114.9(10) . . ?
C8 C9 C10 117.9(9) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N7 C11 N3 123.0(10) . . ?
N7 C11 S3 121.5(8) . . ?
N3 C11 S3 115.2(8) . . ?
N8 C12 N9 120.3(12) . . ?
N8 C12 S4 121.4(9) . . ?
N9 C12 S4 118.3(10) . . ?
N14 C13 N13 119.1(13) . . ?
N14 C13 S2 120.5(12) . . ?
N13 C13 S2 120.3(11) . . ?
C15 C14 H14C 109.5 . . ?
C15 C14 H14D 109.5 . . ?
H14C C14 H14D 109.5 . . ?
C15 C14 H14E 109.5 . . ?
H14C C14 H14E 109.5 . . ?
H14D C14 H14E 109.5 . . ?
N11 C15 C16 112.3(13) . . ?
N11 C15 C14 123.2(18) . . ?
C16 C15 C14 124.4(16) . . ?
N10 C16 C15 117.4(14) . . ?
N10 C16 C17 118.6(17) . . ?
C15 C16 C17 123.8(15) . . ?
C18 C17 C16 114.9(16) . . ?
C18 C17 H17 122.6 . . ?
C16 C17 H17 122.6 . . ?
C19 C18 C17 125.4(18) . . ?
C19 C18 H18 117.3 . . ?
C17 C18 H18 117.3 . . ?
C18 C19 C20 118.9(19) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
N10 C20 C19 118.9(16) . . ?
N10 C20 C21 119.7(13) . . ?
C19 C20 C21 121.4(16) . . ?
N12 C21 C20 128.2(14) . . ?
N12 C21 C22 114.3(14) . . ?
C20 C21 C22 117.4(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F1 C23 F2 107.8(14) . . ?
F1 C23 F3 111.3(13) . . ?
F2 C23 F3 108.5(12) . . ?
F1 C23 S5 110.8(10) . . ?
F2 C23 S5 109.7(11) . . ?
F3 C23 S5 108.7(10) . . ?
F5 C24 F4 106.9(15) . . ?
F5 C24 F6 105.9(13) . . ?
F4 C24 F6 107.2(14) . . ?
F5 C24 S6 113.3(13) . . ?
F4 C24 S6 111.6(11) . . ?
F6 C24 S6 111.4(12) . . ?
F9 C25 F7 107.7(11) . . ?
F9 C25 F8 108.8(10) . . ?
F7 C25 F8 107.6(10) . . ?
F9 C25 S7 110.7(8) . . ?
F7 C25 S7 111.1(8) . . ?
F8 C25 S7 110.8(9) . . ?
F10 C26 F11 118.9(13) . . ?
F10 C26 F12 95.9(13) . . ?
F11 C26 F12 102.6(14) . . ?
F10 C26 S8 122.2(12) . . ?
F11 C26 S8 115.3(11) . . ?
F12 C26 S8 90.7(11) . . ?
O14 C27 H27A 109.5 . . ?
O14 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O14 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 O15 H15 109.5 . . ?

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
C3 N1 N5 C1 -165.9(9) . . . . ?
Cu1 N1 N5 C1 -0.4(12) . . . . ?
C11 N3 N6 C9 -160.9(10) . . . . ?
Cu1 N3 N6 C9 31.8(14) . . . . ?
C12 N9 N12 C21 158.7(12) . . . . ?
Cu2 N9 N12 C21 -38.4(15) . . . . ?
C15 N11 N13 C13 -178.9(12) . . . . ?
Cu2 N11 N13 C13 6.2(16) . . . . ?
N1 N5 C1 N4 178.3(9) . . . . ?
N1 N5 C1 S1 -4.2(13) . . . . ?
Cu1 S1 C1 N4 -177.0(9) . . . . ?
Cu1 S1 C1 N5 5.6(9) . . . . ?
N5 N1 C3 C2 1.4(16) . . . . ?
Cu1 N1 C3 C2 -164.5(9) . . . . ?
N5 N1 C3 C4 179.6(8) . . . . ?
Cu1 N1 C3 C4 13.8(11) . . . . ?
C8 N2 C4 C5 -5.2(15) . . . . ?
Cu1 N2 C4 C5 172.3(8) . . . . ?
C8 N2 C4 C3 174.9(9) . . . . ?
Cu1 N2 C4 C3 -7.6(11) . . . . ?
N1 C3 C4 N2 -3.7(13) . . . . ?
C2 C3 C4 N2 174.6(10) . . . . ?
N1 C3 C4 C5 176.4(10) . . . . ?
C2 C3 C4 C5 -5.3(16) . . . . ?
N2 C4 C5 C6 3.1(16) . . . . ?
C3 C4 C5 C6 -177.0(10) . . . . ?
C4 C5 C6 C7 0.7(16) . . . . ?
C5 C6 C7 C8 -2.3(16) . . . . ?
C4 N2 C8 C7 3.4(15) . . . . ?
Cu1 N2 C8 C7 -173.8(7) . . . . ?
C4 N2 C8 C9 -179.6(9) . . . . ?
Cu1 N2 C8 C9 3.2(13) . . . . ?
C6 C7 C8 N2 0.3(15) . . . . ?
C6 C7 C8 C9 -176.7(10) . . . . ?
N3 N6 C9 C8 1.4(17) . . . . ?
N3 N6 C9 C10 178.5(10) . . . . ?
N2 C8 C9 N6 -20.2(16) . . . . ?
C7 C8 C9 N6 156.8(11) . . . . ?
N2 C8 C9 C10 162.8(10) . . . . ?
C7 C8 C9 C10 -20.3(15) . . . . ?
N6 N3 C11 N7 174.7(10) . . . . ?
Cu1 N3 C11 N7 -19.4(16) . . . . ?
N6 N3 C11 S3 0.7(11) . . . . ?
Cu1 N3 C11 S3 166.6(6) . . . . ?
S4 S3 C11 N7 8.3(10) . . . . ?
S4 S3 C11 N3 -177.6(7) . . . . ?
N12 N9 C12 N8 -171.9(11) . . . . ?
Cu2 N9 C12 N8 25.9(17) . . . . ?
N12 N9 C12 S4 9.8(13) . . . . ?
Cu2 N9 C12 S4 -152.4(7) . . . . ?
S3 S4 C12 N8 -14.4(11) . . . . ?
S3 S4 C12 N9 163.9(9) . . . . ?
N11 N13 C13 N14 179.9(12) . . . . ?
N11 N13 C13 S2 -4.3(17) . . . . ?
Cu2 S2 C13 N14 176.5(11) . . . . ?
Cu2 S2 C13 N13 0.7(11) . . . . ?
N13 N11 C15 C16 175.0(12) . . . . ?
Cu2 N11 C15 C16 -9.9(15) . . . . ?
N13 N11 C15 C14 -3(2) . . . . ?
Cu2 N11 C15 C14 171.9(12) . . . . ?
C20 N10 C16 C15 -174.7(13) . . . . ?
Cu2 N10 C16 C15 5.5(16) . . . . ?
C20 N10 C16 C17 0(2) . . . . ?
Cu2 N10 C16 C17 179.7(10) . . . . ?
N11 C15 C16 N10 2.7(18) . . . . ?
C14 C15 C16 N10 -179.0(14) . . . . ?
N11 C15 C16 C17 -171.2(13) . . . . ?
C14 C15 C16 C17 7(2) . . . . ?
N10 C16 C17 C18 4(2) . . . . ?
C15 C16 C17 C18 177.4(14) . . . . ?
C16 C17 C18 C19 -4(3) . . . . ?
C17 C18 C19 C20 1(3) . . . . ?
C16 N10 C20 C19 -3(2) . . . . ?
Cu2 N10 C20 C19 177.1(11) . . . . ?
C16 N10 C20 C21 175.9(13) . . . . ?
Cu2 N10 C20 C21 -4.4(19) . . . . ?
C18 C19 C20 N10 3(2) . . . . ?
C18 C19 C20 C21 -175.9(15) . . . . ?
N9 N12 C21 C20 -4(2) . . . . ?
N9 N12 C21 C22 178.0(12) . . . . ?
N10 C20 C21 N12 27(2) . . . . ?
C19 C20 C21 N12 -154.2(15) . . . . ?
N10 C20 C21 C22 -155.3(14) . . . . ?
C19 C20 C21 C22 23(2) . . . . ?
O3 S5 C23 F1 177.6(10) . . . . ?
O2 S5 C23 F1 -62.3(12) . . . . ?
O1 S5 C23 F1 56.8(12) . . . . ?
O3 S5 C23 F2 58.7(12) . . . . ?
O2 S5 C23 F2 178.9(10) . . . . ?
O1 S5 C23 F2 -62.1(12) . . . . ?
O3 S5 C23 F3 -59.8(12) . . . . ?
O2 S5 C23 F3 60.4(12) . . . . ?
O1 S5 C23 F3 179.4(11) . . . . ?
O6 S6 C24 F5 53.3(15) . . . . ?
O4 S6 C24 F5 -68.0(14) . . . . ?
O5 S6 C24 F5 173.3(12) . . . . ?
O6 S6 C24 F4 174.1(13) . . . . ?
O4 S6 C24 F4 52.7(13) . . . . ?
O5 S6 C24 F4 -66.0(12) . . . . ?
O6 S6 C24 F6 -66.1(14) . . . . ?
O4 S6 C24 F6 172.6(12) . . . . ?
O5 S6 C24 F6 53.9(13) . . . . ?
O8 S7 C25 F9 63.6(10) . . . . ?
O7 S7 C25 F9 -176.5(8) . . . . ?
O9 S7 C25 F9 -56.5(10) . . . . ?
O8 S7 C25 F7 -176.8(9) . . . . ?
O7 S7 C25 F7 -56.9(10) . . . . ?
O9 S7 C25 F7 63.2(10) . . . . ?
O8 S7 C25 F8 -57.2(9) . . . . ?
O7 S7 C25 F8 62.7(8) . . . . ?
O9 S7 C25 F8 -177.3(7) . . . . ?
O11 S8 C26 F10 -155.7(16) . . . . ?
O12 S8 C26 F10 -6.2(19) . . . . ?
O13 S8 C26 F10 99.9(16) . . . . ?
O11 S8 C26 F11 46.0(18) . . . . ?
O12 S8 C26 F11 -164.5(12) . . . . ?
O13 S8 C26 F11 -58.4(15) . . . . ?
O11 S8 C26 F12 -58.3(13) . . . . ?
O12 S8 C26 F12 91.2(10) . . . . ?
O13 S8 C26 F12 -162.6(10) . . . . ?

_refine_diff_density_max         3.353
_refine_diff_density_min         -2.959
_refine_diff_density_rms         0.212

####################################################################### 
# 
# 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_pre1_a
_database_code_depnum_ccdc_archive 'CCDC 1895985'
loop_
_audit_author_name
_audit_author_address
'Jin Kim'
;Korea Basic Science Institute
South Korea
;
_audit_update_record             
;
2019-02-07 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT417_pre1_a              
;
PROBLEM: Short Inter D-H..H-D       H3S      ..H10B     .       2.06 Ang.
RESPONSE: This alert is due to the hydrogen bondings between the complex and the methanol molecule. All N-H and O-H hydrogen atoms were located in the Fourier  difference map and their positions were freely refined.
;
# Added during the CSD deposition process: Thursday 07 February 2019 12:19 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H38 N14 O3 S4 Zn2'
_chemical_formula_sum            'C25 H38 N14 O3 S4 Zn2'
_chemical_formula_weight         841.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.697(3)
_cell_length_b                   14.759(3)
_cell_length_c                   18.746(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.166(3)
_cell_angle_gamma                90
_cell_volume                     3579.5(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    43448
_cell_measurement_theta_min      1.796
_cell_measurement_theta_max      25.009

_exptl_crystal_description       platy
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   0.658
_exptl_transmission_factor_max   0.745
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.624
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43448
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0615
_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       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.796
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6296
_reflns_number_gt                4843
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²+3.9304P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6296
_refine_ls_number_parameters     473
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.20613(3) 0.32555(3) 0.24944(2) 0.01782(11) Uani 1 1 d . . . . .
Zn2 Zn 0.34496(3) 0.55040(3) 0.28601(2) 0.01972(12) Uani 1 1 d . . . . .
S1 S 0.27192(7) 0.18786(6) 0.31617(4) 0.01752(19) Uani 1 1 d . . . . .
S2 S 0.05595(7) 0.28688(7) 0.14637(4) 0.0226(2) Uani 1 1 d . . . . .
S3 S 0.50619(7) 0.56643(6) 0.27031(5) 0.0201(2) Uani 1 1 d . . . . .
S4 S 0.26683(8) 0.68353(6) 0.30931(5) 0.0246(2) Uani 1 1 d . . . . .
N1 N 0.1659(2) 0.35066(18) 0.34548(14) 0.0145(6) Uani 1 1 d . . . . .
N2 N 0.1891(2) 0.29050(18) 0.40503(14) 0.0160(6) Uani 1 1 d . . . . .
N3 N 0.2652(3) 0.1578(2) 0.45304(16) 0.0222(7) Uani 1 1 d . . . . .
N4 N 0.2799(2) 0.31727(18) 0.16883(14) 0.0140(6) Uani 1 1 d . . . . .
N5 N 0.2225(2) 0.30019(18) 0.09397(14) 0.0146(6) Uani 1 1 d . . . . .
N6 N 0.0666(2) 0.2622(2) 0.00940(15) 0.0207(7) Uani 1 1 d . . . . .
N7 N 0.1484(2) 0.47710(18) 0.23838(14) 0.0157(6) Uani 1 1 d . . . . .
N8 N 0.2915(2) 0.52847(18) 0.17034(14) 0.0156(6) Uani 1 1 d . . . . .
N9 N 0.3615(2) 0.53001(19) 0.13120(15) 0.0187(6) Uani 1 1 d . . . . .
N10 N 0.5291(3) 0.5409(2) 0.13727(18) 0.0290(8) Uani 1 1 d . . . . .
N11 N 0.3423(2) 0.51102(19) 0.39074(14) 0.0160(6) Uani 1 1 d . . . . .
N12 N 0.2894(2) 0.56430(19) 0.42710(15) 0.0184(6) Uani 1 1 d . . . . .
N13 N 0.1998(3) 0.6935(2) 0.42617(17) 0.0261(7) Uani 1 1 d . . . . .
N14 N 0.3917(2) 0.37759(18) 0.30880(14) 0.0156(6) Uani 1 1 d . . . . .
O1 O 0.1470(2) 0.66053(18) 0.56968(13) 0.0294(6) Uani 1 1 d . . . . .
O2 O 0.2604(3) 0.5137(2) 0.6328(2) 0.0548(9) Uani 1 1 d . . . . .
O3 O 0.3659(2) 0.52006(17) 0.98101(13) 0.0264(6) Uani 1 1 d . . . . .
C1 C 0.2397(2) 0.2168(2) 0.39523(16) 0.0145(7) Uani 1 1 d . . . . .
C2 C 0.1230(3) 0.2837(2) 0.08206(17) 0.0155(7) Uani 1 1 d . . . . .
C3 C 0.4349(3) 0.3014(2) 0.13020(18) 0.0208(8) Uani 1 1 d . . . . .
H3C H 0.411174 0.244180 0.103683 0.031 Uiso 1 1 calc R U . . .
H3D H 0.509453 0.298074 0.157038 0.031 Uiso 1 1 calc R U . . .
H3E H 0.420544 0.351154 0.093565 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3790(3) 0.3181(2) 0.18600(17) 0.0147(7) Uani 1 1 d . . . . .
C5 C 0.4394(3) 0.3308(2) 0.26713(18) 0.0162(7) Uani 1 1 d . . . . .
C6 C 0.5357(3) 0.2911(2) 0.29957(19) 0.0217(8) Uani 1 1 d . . . . .
H6 H 0.569462 0.262439 0.268741 0.026 Uiso 1 1 calc R U . . .
C7 C 0.5819(3) 0.2935(3) 0.3769(2) 0.0278(9) Uani 1 1 d . . . . .
H7 H 0.646505 0.264566 0.400166 0.033 Uiso 1 1 calc R U . . .
C8 C 0.5324(3) 0.3390(2) 0.42029(19) 0.0245(8) Uani 1 1 d . . . . .
H8 H 0.561689 0.340106 0.473777 0.029 Uiso 1 1 calc R U . . .
C9 C 0.4395(3) 0.3827(2) 0.38432(18) 0.0178(7) Uani 1 1 d . . . . .
C10 C 0.3891(2) 0.4403(2) 0.42632(17) 0.0157(7) Uani 1 1 d . . . . .
C11 C 0.3938(3) 0.4158(2) 0.50525(17) 0.0207(8) Uani 1 1 d . . . . .
H11A H 0.387366 0.470792 0.532642 0.031 Uiso 1 1 calc R U . . .
H11B H 0.459954 0.386246 0.531413 0.031 Uiso 1 1 calc R U . . .
H11C H 0.337030 0.374253 0.503123 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4587(3) 0.5444(2) 0.17327(18) 0.0181(7) Uani 1 1 d . . . . .
C13 C 0.2524(3) 0.6407(2) 0.39177(18) 0.0194(8) Uani 1 1 d . . . . .
C14 C 0.1549(3) 0.5309(3) 0.04561(18) 0.0268(9) Uani 1 1 d . . . . .
H14A H 0.183318 0.584660 0.028835 0.040 Uiso 1 1 calc R U . . .
H14B H 0.079307 0.534497 0.027866 0.040 Uiso 1 1 calc R U . . .
H14C H 0.176548 0.476431 0.024849 0.040 Uiso 1 1 calc R U . . .
C15 C 0.1943(3) 0.5263(2) 0.13043(18) 0.0178(7) Uani 1 1 d . . . . .
C16 C 0.1209(3) 0.5258(2) 0.17381(18) 0.0184(8) Uani 1 1 d . . . . .
C17 C 0.0335(3) 0.5792(3) 0.1512(2) 0.0335(10) Uani 1 1 d . . . . .
H17 H 0.012954 0.608819 0.103603 0.040 Uiso 1 1 calc R U . . .
C18 C -0.0237(4) 0.5888(3) 0.1997(3) 0.0506(13) Uani 1 1 d . . . . .
H18 H -0.082880 0.626846 0.186183 0.061 Uiso 1 1 calc R U . . .
C19 C 0.0057(3) 0.5430(3) 0.2671(2) 0.0423(12) Uani 1 1 d . . . . .
H19 H -0.030937 0.550934 0.301816 0.051 Uiso 1 1 calc R U . . .
C20 C 0.0904(3) 0.4845(2) 0.28396(18) 0.0201(8) Uani 1 1 d . . . . .
C21 C 0.1164(3) 0.4237(2) 0.35059(18) 0.0172(7) Uani 1 1 d . . . . .
C22 C 0.0826(3) 0.4472(2) 0.41689(19) 0.0235(8) Uani 1 1 d . . . . .
H22A H 0.016584 0.417396 0.411383 0.035 Uiso 1 1 calc R U . . .
H22B H 0.074285 0.512979 0.418972 0.035 Uiso 1 1 calc R U . . .
H22C H 0.134921 0.426516 0.463564 0.035 Uiso 1 1 calc R U . . .
C23 C 0.1609(3) 0.7110(3) 0.6369(2) 0.0378(10) Uani 1 1 d . . . . .
H23A H 0.215827 0.683167 0.678679 0.057 Uiso 1 1 calc R U . . .
H23B H 0.096336 0.711144 0.648722 0.057 Uiso 1 1 calc R U . . .
H23C H 0.180216 0.773399 0.629674 0.057 Uiso 1 1 calc R U . . .
C24 C 0.2126(3) 0.4305(3) 0.6318(2) 0.0391(10) Uani 1 1 d . . . . .
H24A H 0.221818 0.411523 0.683724 0.059 Uiso 1 1 calc R U . . .
H24B H 0.243621 0.385350 0.607487 0.059 Uiso 1 1 calc R U . . .
H24C H 0.138690 0.436016 0.603579 0.059 Uiso 1 1 calc R U . . .
C25 C 0.3262(5) 0.5981(3) 0.9353(3) 0.0748(19) Uani 1 1 d . . . . .
H25A H 0.350197 0.653108 0.965196 0.112 Uiso 1 1 calc R U . . .
H25B H 0.250467 0.596425 0.917634 0.112 Uiso 1 1 calc R U . . .
H25C H 0.350723 0.598216 0.891700 0.112 Uiso 1 1 calc R U . . .
H3A H 0.299(4) 0.108(4) 0.452(3) 0.090 Uiso 1 1 d . U . . .
H3B H 0.249(4) 0.170(4) 0.495(3) 0.090 Uiso 1 1 d . U . . .
H6A H 0.103(4) 0.247(4) -0.019(3) 0.090 Uiso 1 1 d . U . . .
H6B H 0.003(5) 0.242(4) 0.001(3) 0.090 Uiso 1 1 d . U . . .
H10A H 0.592(5) 0.564(4) 0.158(3) 0.090 Uiso 1 1 d . U . . .
H10B H 0.506(4) 0.537(4) 0.084(3) 0.090 Uiso 1 1 d . U . . .
H13A H 0.184(5) 0.674(4) 0.462(3) 0.090 Uiso 1 1 d . U . . .
H13B H 0.160(4) 0.741(4) 0.396(3) 0.090 Uiso 1 1 d . U . . .
H1S H 0.176(4) 0.605(3) 0.580(2) 0.090 Uiso 1 1 d . U . . .
H2S H 0.338(5) 0.504(4) 0.664(3) 0.090 Uiso 1 1 d . U . . .
H3S H 0.353(5) 0.522(4) 1.019(3) 0.090 Uiso 1 1 d . U . . .


_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 N4 2.079(3) . ?
Zn1 N1 2.082(3) . ?
Zn1 N7 2.359(3) . ?
Zn1 S2 2.3834(10) . ?
Zn1 S1 2.4014(10) . ?
Zn2 N11 2.059(3) . ?
Zn2 N8 2.074(3) . ?
Zn2 S3 2.3336(11) . ?
Zn2 S4 2.3461(10) . ?
S1 C1 1.733(3) . ?
S2 C2 1.739(3) . ?
S3 C12 1.750(3) . ?
S4 C13 1.740(3) . ?
N1 C21 1.293(4) . ?
N1 N2 1.379(4) . ?
N2 C1 1.335(4) . ?
N3 C1 1.344(4) . ?
N3 H3A 0.86(6) . ?
N3 H3B 0.90(6) . ?
N4 C4 1.288(4) . ?
N4 N5 1.388(3) . ?
N5 C2 1.330(4) . ?
N6 C2 1.364(4) . ?
N6 H6A 0.87(6) . ?
N6 H6B 0.88(6) . ?
N7 C20 1.349(4) . ?
N7 C16 1.350(4) . ?
N8 C15 1.296(4) . ?
N8 N9 1.386(4) . ?
N9 C12 1.322(4) . ?
N10 C12 1.347(4) . ?
N10 H10A 0.89(6) . ?
N10 H10B 0.94(6) . ?
N11 C10 1.290(4) . ?
N11 N12 1.390(4) . ?
N12 C13 1.322(4) . ?
N13 C13 1.359(4) . ?
N13 H13A 0.83(6) . ?
N13 H13B 0.96(6) . ?
N14 C9 1.353(4) . ?
N14 C5 1.359(4) . ?
O1 C23 1.422(4) . ?
O1 H1S 0.90(5) . ?
O2 C24 1.388(5) . ?
O2 H2S 1.04(6) . ?
O3 C25 1.432(5) . ?
O3 H3S 0.80(6) . ?
C3 C4 1.506(4) . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C3 H3E 0.9800 . ?
C4 C5 1.486(4) . ?
C5 C6 1.388(5) . ?
C6 C7 1.379(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.476(5) . ?
C10 C11 1.504(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 C15 1.503(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.486(5) . ?
C16 C17 1.379(5) . ?
C17 C18 1.387(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.483(5) . ?
C21 C22 1.502(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
N4 Zn1 N1 165.69(10) . . ?
N4 Zn1 N7 102.75(10) . . ?
N1 Zn1 N7 74.39(10) . . ?
N4 Zn1 S2 83.84(8) . . ?
N1 Zn1 S2 109.90(8) . . ?
N7 Zn1 S2 88.89(7) . . ?
N4 Zn1 S1 98.05(8) . . ?
N1 Zn1 S1 82.00(8) . . ?
N7 Zn1 S1 154.95(7) . . ?
S2 Zn1 S1 107.22(4) . . ?
N11 Zn2 N8 147.36(11) . . ?
N11 Zn2 S3 117.56(8) . . ?
N8 Zn2 S3 84.73(8) . . ?
N11 Zn2 S4 84.65(8) . . ?
N8 Zn2 S4 107.41(8) . . ?
S3 Zn2 S4 116.55(4) . . ?
C1 S1 Zn1 94.57(12) . . ?
C2 S2 Zn1 93.26(11) . . ?
C12 S3 Zn2 93.90(12) . . ?
C13 S4 Zn2 93.03(12) . . ?
C21 N1 N2 117.6(3) . . ?
C21 N1 Zn1 120.4(2) . . ?
N2 N1 Zn1 121.9(2) . . ?
C1 N2 N1 113.9(2) . . ?
C1 N3 H3A 121(4) . . ?
C1 N3 H3B 120(4) . . ?
H3A N3 H3B 119(5) . . ?
C4 N4 N5 117.1(3) . . ?
C4 N4 Zn1 122.8(2) . . ?
N5 N4 Zn1 119.8(2) . . ?
C2 N5 N4 114.3(2) . . ?
C2 N6 H6A 115(4) . . ?
C2 N6 H6B 117(4) . . ?
H6A N6 H6B 122(5) . . ?
C20 N7 C16 118.4(3) . . ?
C20 N7 Zn1 105.7(2) . . ?
C16 N7 Zn1 124.8(2) . . ?
C15 N8 N9 117.0(3) . . ?
C15 N8 Zn2 123.4(2) . . ?
N9 N8 Zn2 118.8(2) . . ?
C12 N9 N8 115.0(3) . . ?
C12 N10 H10A 122(4) . . ?
C12 N10 H10B 119(3) . . ?
H10A N10 H10B 115(5) . . ?
C10 N11 N12 117.0(3) . . ?
C10 N11 Zn2 124.1(2) . . ?
N12 N11 Zn2 118.9(2) . . ?
C13 N12 N11 114.4(3) . . ?
C13 N13 H13A 121(4) . . ?
C13 N13 H13B 116(3) . . ?
H13A N13 H13B 119(5) . . ?
C9 N14 C5 118.1(3) . . ?
C23 O1 H1S 111.4(18) . . ?
C24 O2 H2S 106(3) . . ?
C25 O3 H3S 111(4) . . ?
N2 C1 N3 115.3(3) . . ?
N2 C1 S1 127.4(2) . . ?
N3 C1 S1 117.3(3) . . ?
N5 C2 N6 115.0(3) . . ?
N5 C2 S2 128.6(2) . . ?
N6 C2 S2 116.4(3) . . ?
C4 C3 H3C 109.5 . . ?
C4 C3 H3D 109.5 . . ?
H3C C3 H3D 109.5 . . ?
C4 C3 H3E 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
N4 C4 C5 116.4(3) . . ?
N4 C4 C3 124.0(3) . . ?
C5 C4 C3 119.5(3) . . ?
N14 C5 C6 122.0(3) . . ?
N14 C5 C4 116.2(3) . . ?
C6 C5 C4 121.7(3) . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 118.9(3) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 119.0(3) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
N14 C9 C8 122.2(3) . . ?
N14 C9 C10 116.1(3) . . ?
C8 C9 C10 121.6(3) . . ?
N11 C10 C9 115.5(3) . . ?
N11 C10 C11 123.9(3) . . ?
C9 C10 C11 120.6(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N9 C12 N10 116.1(3) . . ?
N9 C12 S3 127.4(3) . . ?
N10 C12 S3 116.4(3) . . ?
N12 C13 N13 115.3(3) . . ?
N12 C13 S4 128.2(3) . . ?
N13 C13 S4 116.5(3) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N8 C15 C16 115.8(3) . . ?
N8 C15 C14 123.6(3) . . ?
C16 C15 C14 120.5(3) . . ?
N7 C16 C17 122.5(3) . . ?
N7 C16 C15 117.0(3) . . ?
C17 C16 C15 120.3(3) . . ?
C16 C17 C18 118.5(3) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 118.9(4) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
N7 C20 C19 121.7(3) . . ?
N7 C20 C21 117.1(3) . . ?
C19 C20 C21 121.1(3) . . ?
N1 C21 C20 115.4(3) . . ?
N1 C21 C22 124.4(3) . . ?
C20 C21 C22 120.2(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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
C21 N1 N2 C1 179.7(3) . . . . ?
Zn1 N1 N2 C1 0.6(4) . . . . ?
C4 N4 N5 C2 168.3(3) . . . . ?
Zn1 N4 N5 C2 -4.8(3) . . . . ?
C15 N8 N9 C12 171.3(3) . . . . ?
Zn2 N8 N9 C12 1.0(4) . . . . ?
C10 N11 N12 C13 173.1(3) . . . . ?
Zn2 N11 N12 C13 -5.3(4) . . . . ?
N1 N2 C1 N3 178.7(3) . . . . ?
N1 N2 C1 S1 -3.4(4) . . . . ?
Zn1 S1 C1 N2 3.8(3) . . . . ?
Zn1 S1 C1 N3 -178.3(3) . . . . ?
N4 N5 C2 N6 -176.8(3) . . . . ?
N4 N5 C2 S2 3.8(4) . . . . ?
Zn1 S2 C2 N5 -1.1(3) . . . . ?
Zn1 S2 C2 N6 179.6(2) . . . . ?
N5 N4 C4 C5 -176.4(3) . . . . ?
Zn1 N4 C4 C5 -3.5(4) . . . . ?
N5 N4 C4 C3 -0.3(5) . . . . ?
Zn1 N4 C4 C3 172.6(2) . . . . ?
C9 N14 C5 C6 -1.8(5) . . . . ?
C9 N14 C5 C4 173.2(3) . . . . ?
N4 C4 C5 N14 -27.5(4) . . . . ?
C3 C4 C5 N14 156.2(3) . . . . ?
N4 C4 C5 C6 147.6(3) . . . . ?
C3 C4 C5 C6 -28.7(5) . . . . ?
N14 C5 C6 C7 4.4(5) . . . . ?
C4 C5 C6 C7 -170.4(3) . . . . ?
C5 C6 C7 C8 -2.5(6) . . . . ?
C6 C7 C8 C9 -1.8(6) . . . . ?
C5 N14 C9 C8 -2.7(5) . . . . ?
C5 N14 C9 C10 175.1(3) . . . . ?
C7 C8 C9 N14 4.5(5) . . . . ?
C7 C8 C9 C10 -173.2(3) . . . . ?
N12 N11 C10 C9 176.8(3) . . . . ?
Zn2 N11 C10 C9 -4.9(4) . . . . ?
N12 N11 C10 C11 -3.2(5) . . . . ?
Zn2 N11 C10 C11 175.1(2) . . . . ?
N14 C9 C10 N11 -33.8(4) . . . . ?
C8 C9 C10 N11 144.0(3) . . . . ?
N14 C9 C10 C11 146.2(3) . . . . ?
C8 C9 C10 C11 -36.0(5) . . . . ?
N8 N9 C12 N10 176.2(3) . . . . ?
N8 N9 C12 S3 -3.1(4) . . . . ?
Zn2 S3 C12 N9 3.2(3) . . . . ?
Zn2 S3 C12 N10 -176.2(3) . . . . ?
N11 N12 C13 N13 179.6(3) . . . . ?
N11 N12 C13 S4 -3.1(4) . . . . ?
Zn2 S4 C13 N12 7.9(3) . . . . ?
Zn2 S4 C13 N13 -174.8(3) . . . . ?
N9 N8 C15 C16 -179.3(3) . . . . ?
Zn2 N8 C15 C16 -9.5(4) . . . . ?
N9 N8 C15 C14 -3.7(5) . . . . ?
Zn2 N8 C15 C14 166.2(3) . . . . ?
C20 N7 C16 C17 -3.0(5) . . . . ?
Zn1 N7 C16 C17 135.6(3) . . . . ?
C20 N7 C16 C15 171.6(3) . . . . ?
Zn1 N7 C16 C15 -49.8(4) . . . . ?
N8 C15 C16 N7 -37.9(4) . . . . ?
C14 C15 C16 N7 146.3(3) . . . . ?
N8 C15 C16 C17 136.9(4) . . . . ?
C14 C15 C16 C17 -38.9(5) . . . . ?
N7 C16 C17 C18 5.2(6) . . . . ?
C15 C16 C17 C18 -169.3(4) . . . . ?
C16 C17 C18 C19 -2.1(7) . . . . ?
C17 C18 C19 C20 -2.8(8) . . . . ?
C16 N7 C20 C19 -2.2(5) . . . . ?
Zn1 N7 C20 C19 -147.8(3) . . . . ?
C16 N7 C20 C21 174.2(3) . . . . ?
Zn1 N7 C20 C21 28.6(3) . . . . ?
C18 C19 C20 N7 5.1(7) . . . . ?
C18 C19 C20 C21 -171.2(4) . . . . ?
N2 N1 C21 C20 -178.1(3) . . . . ?
Zn1 N1 C21 C20 1.0(4) . . . . ?
N2 N1 C21 C22 0.0(5) . . . . ?
Zn1 N1 C21 C22 179.1(3) . . . . ?
N7 C20 C21 N1 -22.7(5) . . . . ?
C19 C20 C21 N1 153.7(4) . . . . ?
N7 C20 C21 C22 159.2(3) . . . . ?
C19 C20 C21 C22 -24.4(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3S N9 0.80(6) 2.06(6) 2.839(4) 164(6) 1_556
O2 H2S S3 1.04(6) 2.33(6) 3.332(4) 161(5) 3_666
N13 H13B S2 0.96(6) 2.88(6) 3.591(4) 132(4) 2
N10 H10B O3 0.94(6) 2.59(6) 3.144(4) 118(4) 3_666
N10 H10B O3 0.94(6) 2.24(6) 3.061(4) 145(5) 1_554
N10 H10A S1 0.89(6) 2.54(6) 3.366(3) 155(5) 2_655
N6 H6B O1 0.88(6) 2.38(6) 3.188(4) 153(5) 2_545
N6 H6A N2 0.87(6) 2.20(6) 3.066(4) 178(5) 4_565
N3 H3B N5 0.90(6) 2.06(6) 2.953(4) 176(5) 4_566
N3 H3A O3 0.86(6) 2.10(6) 2.931(4) 161(5) 4_565
O1 H1S O2 0.90(5) 1.84(6) 2.703(4) 159(2) .
N13 H13A O1 0.83(6) 2.24(6) 3.045(4) 164(6) .

_refine_diff_density_max         0.752
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.085

