# Electronic Supplementary Material (ESI) for Nanoscale Horizons.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_EUL6P167_6_2on
_database_code_depnum_ccdc_archive 'CCDC 2127407'
loop_
_audit_author_name
_audit_author_address
'Xavier Fontrodona'
;Universitat de Girona
Spain
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2022-04-01 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'C56 H70 Cu2 F6 N6 O8 S2, 2(C F3 O3 S), 3(H2 O)'
_chemical_formula_sum            'C58 H76 Cu2 F12 N6 O17 S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1612.56

_chemical_melting_point          ?

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

_cell_length_a                   31.531(5)
_cell_length_b                   16.223(2)
_cell_length_c                   17.453(2)
_cell_angle_alpha                90
_cell_angle_beta                 121.297(8)
_cell_angle_gamma                90
_cell_volume                     7629.(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.7813
_cell_measurement_theta_max      24.6838
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3328

_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector                 CMOS
_diffrn_detector_type            'PHOTON II'

_diffrn_reflns_number            46113
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
Hydrogen atoms were located in calculated postions it's Ueq fixed to 1.5 that
of the Oxigen
;

_reflns_number_total             6578
_reflns_number_gt                4627
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1923
_refine_ls_R_factor_gt           0.1455
_refine_ls_wR_factor_gt          0.4325
_refine_ls_wR_factor_ref         0.4765
_refine_ls_goodness_of_fit_ref   1.982
_refine_ls_restrained_S_all      1.982
_refine_ls_number_reflns         6578
_refine_ls_number_parameters     463
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.812
_refine_diff_density_min         -1.238
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.19851(5) 0.52594(7) 0.33578(9) 0.0375(5) Uani d . . . 1.0 . .
S S35 0.13582(16) 0.6473(3) 0.4106(3) 0.0576(13) Uani d . P . 0.851(8) A 1
O O33 0.1532(5) 0.7250(7) 0.3964(8) 0.067(3) Uani d . P . 0.851(8) A 1
O O34 0.1474(8) 0.6314(14) 0.4997(11) 0.125(7) Uani d . P . 0.851(8) A 1
F F37 0.0519(4) 0.6697(7) 0.2615(8) 0.084(3) Uani d . P . 0.851(8) A 1
F F38 0.0477(4) 0.5919(7) 0.3543(9) 0.089(3) Uani d . P . 0.851(8) A 1
F F39 0.0554(5) 0.7223(7) 0.3759(12) 0.109(5) Uani d . P . 0.851(8) A 1
S S35' 0.1220(5) 0.5920(10) 0.4178(8) 0.046(6) Uani d . P G 0.149(8) A 2
O O33' 0.1535(7) 0.639(2) 0.4965(11) 0.067(3) Uani d . P G 0.149(8) A 2
O O34' 0.1006(11) 0.5228(15) 0.433(2) 0.125(7) Uani d . P G 0.149(8) A 2
O O32 0.1422(4) 0.5812(5) 0.3635(6) 0.058(2) Uani d . . G 1.0 . .
C C36 0.0699(6) 0.6583(11) 0.3543(11) 0.102(7) Uani d . . G 1.0 . .
F F37' 0.0492(9) 0.6771(17) 0.4000(16) 0.084(3) Uani d . P G 0.149(8) A 2
F F38' 0.0365(7) 0.6203(18) 0.2818(16) 0.089(3) Uani d . P G 0.149(8) A 2
F F39' 0.0817(9) 0.7257(13) 0.330(2) 0.109(5) Uani d . P G 0.149(8) A 2
N N2 0.1538(3) 0.4420(6) 0.2342(6) 0.042(2) Uani d . . . 1.0 . .
N N7 0.1877(3) 0.6033(5) 0.2358(6) 0.040(2) Uani d . . . 1.0 . .
N N11 0.2609(3) 0.5950(5) 0.4176(6) 0.0365(19) Uani d . . . 1.0 . .
O O40 0.2114(3) 0.4478(5) 0.4319(5) 0.0449(18) Uani d . . . 1.0 . .
H H40A 0.243043 0.444094 0.468994 0.067 Uiso d U . R 1.0 . .
H H40B 0.202045 0.398936 0.409346 0.067 Uiso d U . R 1.0 . .
C C3 0.1796(5) 0.3599(7) 0.2428(8) 0.046(3) Uani d . . . 1.0 . .
H H3A 0.177014 0.325429 0.286974 0.055 Uiso calc U . R 1.0 . .
H H3AB 0.161266 0.331237 0.18424 0.055 Uiso calc U . R 1.0 . .
C C4 0.1080(5) 0.4246(8) 0.2337(10) 0.058(3) Uani d . . . 1.0 . .
H H4A 0.079996 0.451673 0.181916 0.087 Uiso calc U . R 1.0 . .
H H4B 0.111112 0.445498 0.289013 0.087 Uiso calc U . R 1.0 . .
H H4C 0.102364 0.364933 0.229643 0.087 Uiso calc U . R 1.0 . .
C C5 0.1396(5) 0.4853(8) 0.1454(8) 0.053(3) Uani d . . . 1.0 . .
H H5A 0.137407 0.444303 0.101403 0.063 Uiso calc U . R 1.0 . .
H H5AB 0.106848 0.512319 0.120027 0.063 Uiso calc U . R 1.0 . .
C C6 0.1793(5) 0.5496(9) 0.1639(9) 0.057(3) Uani d . . . 1.0 . .
H H6A 0.210704 0.521411 0.179708 0.069 Uiso calc U . R 1.0 . .
H H6AB 0.168604 0.582583 0.109037 0.069 Uiso calc U . R 1.0 . .
C C8 0.1454(5) 0.6609(8) 0.2074(9) 0.053(3) Uani d . . . 1.0 . .
H H8A 0.143566 0.699185 0.162341 0.08 Uiso calc U . R 1.0 . .
H H8B 0.150338 0.692125 0.259556 0.08 Uiso calc U . R 1.0 . .
H H8C 0.114442 0.629465 0.181769 0.08 Uiso calc U . R 1.0 . .
C C9 0.2344(5) 0.6534(7) 0.2710(8) 0.049(3) Uani d . . . 1.0 . .
H H9A 0.227 0.704725 0.235567 0.059 Uiso calc U . R 1.0 . .
H H9AB 0.259194 0.621641 0.264448 0.059 Uiso calc U . R 1.0 . .
C C10 0.2556(5) 0.6745(7) 0.3685(9) 0.049(3) Uani d . . . 1.0 . .
H H10A 0.288331 0.701542 0.393469 0.059 Uiso calc U . R 1.0 . .
H H10B 0.23311 0.712742 0.374847 0.059 Uiso calc U . R 1.0 . .
C C12 0.2720(5) 0.6157(8) 0.5102(8) 0.051(3) Uani d . . . 1.0 . .
H H12A 0.245957 0.651892 0.505918 0.076 Uiso calc U . R 1.0 . .
H H12B 0.304122 0.643879 0.54348 0.076 Uiso calc U . R 1.0 . .
H H12C 0.273186 0.564905 0.541618 0.076 Uiso calc U . R 1.0 . .
C C13 0.3020(4) 0.5378(6) 0.4251(7) 0.037(2) Uani d . . . 1.0 . .
H H13A 0.30329 0.488174 0.459285 0.045 Uiso calc U . R 1.0 . .
H H13B 0.29211 0.51941 0.36391 0.045 Uiso calc U . R 1.0 . .
C C14 0.3525(4) 0.5723(6) 0.4676(8) 0.041(3) Uani d . . . 1.0 . .
C C15 0.3880(4) 0.5585(7) 0.5589(7) 0.040(2) Uani d . . . 1.0 . .
H H15 0.377264 0.536495 0.596471 0.048 Uiso calc U . R 1.0 . .
C C16 0.4370(4) 0.5755(6) 0.5950(7) 0.039(2) Uani d . . . 1.0 . .
H H16 0.459253 0.566022 0.657146 0.047 Uiso calc U . R 1.0 . .
C C17 0.4558(4) 0.6068(6) 0.5429(7) 0.039(2) Uani d . . . 1.0 . .
C C18 0.4209(4) 0.6225(7) 0.4527(7) 0.043(3) Uani d . . . 1.0 . .
H H18 0.431713 0.64554 0.415695 0.052 Uiso calc U . R 1.0 . .
C C19 0.3704(4) 0.6054(7) 0.4154(8) 0.043(3) Uani d . . . 1.0 . .
H H19 0.347856 0.616258 0.353607 0.051 Uiso calc U . R 1.0 . .
C C20 0.5088(4) 0.6151(6) 0.5773(7) 0.038(2) Uani d . . . 1.0 . .
C C21 0.5432(5) 0.6378(7) 0.6656(7) 0.046(3) Uani d . . . 1.0 . .
H H21 0.53178 0.649758 0.705227 0.055 Uiso calc U . R 1.0 . .
C C22 0.5921(4) 0.6432(6) 0.6961(7) 0.038(2) Uani d . . . 1.0 . .
H H22 0.614318 0.658594 0.756695 0.046 Uiso calc U . R 1.0 . .
C C23 0.6110(4) 0.6266(6) 0.6406(7) 0.037(2) Uani d . . . 1.0 . .
C C24 0.5776(4) 0.6044(7) 0.5529(7) 0.039(2) Uani d . . . 1.0 . .
H H24 0.589318 0.592922 0.513728 0.047 Uiso calc U . R 1.0 . .
C C25 0.5279(4) 0.5986(7) 0.5214(7) 0.042(3) Uani d . . . 1.0 . .
H H25 0.505754 0.583243 0.46073 0.051 Uiso calc U . R 1.0 . .
C C26 0.6656(4) 0.6319(6) 0.6732(7) 0.040(2) Uani d . . . 1.0 . .
C C27 0.7025(4) 0.6133(7) 0.7629(7) 0.043(3) Uani d . . . 1.0 . .
H H27 0.692894 0.598414 0.804446 0.052 Uiso calc U . R 1.0 . .
C C28 0.7506(5) 0.6164(7) 0.7898(8) 0.049(3) Uani d . . . 1.0 . .
H H28 0.774488 0.605485 0.850901 0.059 Uiso calc U . R 1.0 . .
C C29 0.7674(4) 0.6355(7) 0.7298(8) 0.042(3) Uani d . . . 1.0 . .
C C30 0.7317(4) 0.6587(6) 0.6442(8) 0.043(3) Uani d . . . 1.0 . .
H H30 0.741861 0.675678 0.604086 0.051 Uiso calc U . R 1.0 . .
C C31 0.6807(4) 0.6581(6) 0.6138(7) 0.037(2) Uani d . . . 1.0 . .
H H31 0.656885 0.674995 0.554463 0.044 Uiso calc U . R 1.0 . .
S S1S 0.32250(16) 0.6531(2) 0.1341(2) 0.0652(11) Uani d . . . 1.0 . .
F F6S 0.4123(4) 0.7035(7) 0.2501(7) 0.094(3) Uani d . . . 1.0 . .
F F7S 0.4030(4) 0.5723(7) 0.2425(7) 0.093(3) Uani d . . . 1.0 . .
F F8S 0.4060(4) 0.6345(7) 0.1367(6) 0.092(3) Uani d . . . 1.0 . .
O O2S 0.3145(5) 0.7238(9) 0.0808(9) 0.097(4) Uani d . . . 1.0 . .
O O3S 0.3115(4) 0.6648(6) 0.2025(7) 0.073(3) Uani d . . . 1.0 . .
O O4S 0.3054(5) 0.5772(8) 0.0858(8) 0.087(3) Uani d . . . 1.0 . .
C C5S 0.3849(8) 0.6448(9) 0.1882(11) 0.084(6) Uani d . . . 1.0 . .
O O1W 0.3498(9) 0.1372(13) 0.5393(14) 0.173(10) Uani d . . . 1.0 . .
H H1WA 0.3697 0.114341 0.588046 0.259 Uiso d U . R 1.0 . .
H H1WB 0.35238 0.189831 0.547816 0.259 Uiso d U . R 1.0 . .
O O2W 0.4995(11) 0.1833(13) 0.4867(19) 0.103(8) Uani d . P . 0.5 . .
H H2WA 0.515249 0.220979 0.529036 0.154 Uiso d U P R 0.5 . .
H H2WB 0.489419 0.144629 0.505266 0.154 Uiso d U P R 0.5 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O40 . 1.969(7) ?
Cu1 N7 . 2.030(8) ?
Cu1 N11 . 2.060(9) ?
Cu1 N2 . 2.095(9) ?
Cu1 O32 . 2.254(8) ?
S35 O34 . 1.424(16) ?
S35 O32 . 1.427(9) ?
S35 O33 . 1.447(12) ?
S35 C36 . 1.788(16) ?
F37 C36 . 1.42(2) ?
F38 C36 . 1.28(2) ?
F39 C36 . 1.268(17) ?
S35' O34' . 1.402(9) ?
S35' O32 . 1.402(9) ?
S35' O33' . 1.427(9) ?
S35' C36 . 1.787(11) ?
C36 F39' . 1.293(8) ?
C36 F37' . 1.301(8) ?
C36 F38' . 1.305(8) ?
N2 C4 . 1.465(16) ?
N2 C3 . 1.528(15) ?
N2 C5 . 1.542(15) ?
N7 C6 . 1.435(16) ?
N7 C8 . 1.488(14) ?
N7 C9 . 1.505(16) ?
N11 C12 . 1.503(14) ?
N11 C10 . 1.509(15) ?
N11 C13 . 1.544(13) ?
O40 H40A . 0.8638 ?
O40 H40B . 0.8659 ?
C3 C29 5_666 1.483(16) ?
C3 H3A . 0.99 ?
C3 H3AB . 0.99 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 C6 . 1.53(2) ?
C5 H5A . 0.99 ?
C5 H5AB . 0.99 ?
C6 H6A . 0.99 ?
C6 H6AB . 0.99 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 C10 . 1.510(18) ?
C9 H9A . 0.99 ?
C9 H9AB . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C14 . 1.475(16) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 C19 . 1.404(15) ?
C14 C15 . 1.409(16) ?
C15 C16 . 1.360(16) ?
C15 H15 . 0.95 ?
C16 C17 . 1.413(14) ?
C16 H16 . 0.95 ?
C17 C18 . 1.399(16) ?
C17 C20 . 1.460(16) ?
C18 C19 . 1.399(16) ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 C21 . 1.396(17) ?
C20 C25 . 1.412(15) ?
C21 C22 . 1.348(17) ?
C21 H21 . 0.95 ?
C22 C23 . 1.401(14) ?
C22 H22 . 0.95 ?
C23 C24 . 1.382(16) ?
C23 C26 . 1.511(16) ?
C24 C25 . 1.368(16) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C26 C31 . 1.412(14) ?
C26 C27 . 1.415(16) ?
C27 C28 . 1.335(17) ?
C27 H27 . 0.95 ?
C28 C29 . 1.431(16) ?
C28 H28 . 0.95 ?
C29 C30 . 1.376(17) ?
C30 C31 . 1.407(16) ?
C30 H30 . 0.95 ?
C31 H31 . 0.95 ?
S1S O2S . 1.414(14) ?
S1S O3S . 1.419(10) ?
S1S O4S . 1.430(12) ?
S1S C5S . 1.69(2) ?
F6S C5S . 1.360(18) ?
F7S C5S . 1.43(2) ?
F8S C5S . 1.378(16) ?
O1W H1WA . 0.8366 ?
O1W H1WB . 0.8627 ?
O2W H2WA . 0.8857 ?
O2W H2WB . 0.8413 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O40 Cu1 N7 . . 177.1(3) ?
O40 Cu1 N11 . . 93.4(4) ?
N7 Cu1 N11 . . 86.1(4) ?
O40 Cu1 N2 . . 93.0(4) ?
N7 Cu1 N2 . . 86.3(4) ?
N11 Cu1 N2 . . 157.1(4) ?
O40 Cu1 O32 . . 84.9(3) ?
N7 Cu1 O32 . . 98.0(3) ?
N11 Cu1 O32 . . 102.1(3) ?
N2 Cu1 O32 . . 100.4(4) ?
O34 S35 O32 . . 117.4(10) ?
O34 S35 O33 . . 116.1(10) ?
O32 S35 O33 . . 112.1(6) ?
O34 S35 C36 . . 100.6(11) ?
O32 S35 C36 . . 103.3(6) ?
O33 S35 C36 . . 104.8(8) ?
O34' S35' O32 . . 117.1 ?
O34' S35' O33' . . 114.3 ?
O32 S35' O33' . . 112.6 ?
O34' S35' C36 . . 102.7 ?
O32 S35' C36 . . 104.5 ?
O33' S35' C36 . . 103.4 ?
S35' O32 Cu1 . . 151.7(6) ?
S35 O32 Cu1 . . 141.7(6) ?
F39 C36 F38 . . 114.0(13) ?
F39' C36 F37' . . 108.6 ?
F39' C36 F38' . . 108.0 ?
F37' C36 F38' . . 107.3 ?
F39 C36 F37 . . 103.8(15) ?
F38 C36 F37 . . 102.4(13) ?
F39' C36 S35' . . 112.5 ?
F37' C36 S35' . . 110.7 ?
F38' C36 S35' . . 109.6 ?
F39 C36 S35 . . 114.5(13) ?
F38 C36 S35 . . 113.2(13) ?
F37 C36 S35 . . 107.4(9) ?
C4 N2 C3 . . 107.8(9) ?
C4 N2 C5 . . 108.1(10) ?
C3 N2 C5 . . 110.9(9) ?
C4 N2 Cu1 . . 111.0(7) ?
C3 N2 Cu1 . . 113.2(7) ?
C5 N2 Cu1 . . 105.7(7) ?
C6 N7 C8 . . 111.4(10) ?
C6 N7 C9 . . 112.4(9) ?
C8 N7 C9 . . 108.4(9) ?
C6 N7 Cu1 . . 104.4(7) ?
C8 N7 Cu1 . . 113.3(7) ?
C9 N7 Cu1 . . 107.0(6) ?
C12 N11 C10 . . 108.4(8) ?
C12 N11 C13 . . 109.1(8) ?
C10 N11 C13 . . 113.7(8) ?
C12 N11 Cu1 . . 118.2(7) ?
C10 N11 Cu1 . . 106.7(7) ?
C13 N11 Cu1 . . 100.9(6) ?
Cu1 O40 H40A . . 109.3 ?
Cu1 O40 H40B . . 109.3 ?
H40A O40 H40B . . 105.4 ?
C29 C3 N2 5_666 . 116.2(9) ?
C29 C3 H3A 5_666 . 108.2 ?
N2 C3 H3A . . 108.2 ?
C29 C3 H3AB 5_666 . 108.2 ?
N2 C3 H3AB . . 108.2 ?
H3A C3 H3AB . . 107.4 ?
N2 C4 H4A . . 109.5 ?
N2 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
N2 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C6 C5 N2 . . 108.7(10) ?
C6 C5 H5A . . 110.0 ?
N2 C5 H5A . . 110.0 ?
C6 C5 H5AB . . 110.0 ?
N2 C5 H5AB . . 110.0 ?
H5A C5 H5AB . . 108.3 ?
N7 C6 C5 . . 111.0(10) ?
N7 C6 H6A . . 109.4 ?
C5 C6 H6A . . 109.4 ?
N7 C6 H6AB . . 109.4 ?
C5 C6 H6AB . . 109.4 ?
H6A C6 H6AB . . 108.0 ?
N7 C8 H8A . . 109.5 ?
N7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
N7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
N7 C9 C10 . . 110.4(9) ?
N7 C9 H9A . . 109.6 ?
C10 C9 H9A . . 109.6 ?
N7 C9 H9AB . . 109.6 ?
C10 C9 H9AB . . 109.6 ?
H9A C9 H9AB . . 108.1 ?
N11 C10 C9 . . 107.4(9) ?
N11 C10 H10A . . 110.2 ?
C9 C10 H10A . . 110.2 ?
N11 C10 H10B . . 110.2 ?
C9 C10 H10B . . 110.2 ?
H10A C10 H10B . . 108.5 ?
N11 C12 H12A . . 109.5 ?
N11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
N11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C14 C13 N11 . . 117.0(8) ?
C14 C13 H13A . . 108.0 ?
N11 C13 H13A . . 108.0 ?
C14 C13 H13B . . 108.0 ?
N11 C13 H13B . . 108.0 ?
H13A C13 H13B . . 107.3 ?
C19 C14 C15 . . 116.4(10) ?
C19 C14 C13 . . 120.8(10) ?
C15 C14 C13 . . 121.6(9) ?
C16 C15 C14 . . 122.3(10) ?
C16 C15 H15 . . 118.8 ?
C14 C15 H15 . . 118.8 ?
C15 C16 C17 . . 122.1(10) ?
C15 C16 H16 . . 119.0 ?
C17 C16 H16 . . 119.0 ?
C18 C17 C16 . . 116.2(10) ?
C18 C17 C20 . . 120.7(9) ?
C16 C17 C20 . . 122.9(10) ?
C17 C18 C19 . . 121.9(10) ?
C17 C18 H18 . . 119.1 ?
C19 C18 H18 . . 119.1 ?
C18 C19 C14 . . 121.1(11) ?
C18 C19 H19 . . 119.4 ?
C14 C19 H19 . . 119.4 ?
C21 C20 C25 . . 116.7(10) ?
C21 C20 C17 . . 123.0(10) ?
C25 C20 C17 . . 120.3(10) ?
C22 C21 C20 . . 121.6(10) ?
C22 C21 H21 . . 119.2 ?
C20 C21 H21 . . 119.2 ?
C21 C22 C23 . . 121.7(10) ?
C21 C22 H22 . . 119.2 ?
C23 C22 H22 . . 119.2 ?
C24 C23 C22 . . 117.5(10) ?
C24 C23 C26 . . 119.7(9) ?
C22 C23 C26 . . 122.7(10) ?
C25 C24 C23 . . 121.2(9) ?
C25 C24 H24 . . 119.4 ?
C23 C24 H24 . . 119.4 ?
C24 C25 C20 . . 121.2(10) ?
C24 C25 H25 . . 119.4 ?
C20 C25 H25 . . 119.4 ?
C31 C26 C27 . . 118.8(10) ?
C31 C26 C23 . . 119.6(10) ?
C27 C26 C23 . . 121.6(9) ?
C28 C27 C26 . . 120.7(10) ?
C28 C27 H27 . . 119.7 ?
C26 C27 H27 . . 119.7 ?
C27 C28 C29 . . 122.4(10) ?
C27 C28 H28 . . 118.8 ?
C29 C28 H28 . . 118.8 ?
C30 C29 C28 . . 116.7(10) ?
C30 C29 C3 . 5_666 119.0(10) ?
C28 C29 C3 . 5_666 124.0(11) ?
C29 C30 C31 . . 122.5(10) ?
C29 C30 H30 . . 118.8 ?
C31 C30 H30 . . 118.8 ?
C30 C31 C26 . . 118.6(11) ?
C30 C31 H31 . . 120.7 ?
C26 C31 H31 . . 120.7 ?
O2S S1S O3S . . 114.0(7) ?
O2S S1S O4S . . 115.2(8) ?
O3S S1S O4S . . 115.4(7) ?
O2S S1S C5S . . 100.9(8) ?
O3S S1S C5S . . 105.3(7) ?
O4S S1S C5S . . 103.5(7) ?
F6S C5S F8S . . 106.3(14) ?
F6S C5S F7S . . 100.3(14) ?
F8S C5S F7S . . 99.8(13) ?
F6S C5S S1S . . 117.5(12) ?
F8S C5S S1S . . 117.5(12) ?
F7S C5S S1S . . 112.6(11) ?
H1WA O1W H1WB . . 108.1 ?
H2WA O2W H2WB . . 110.7 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O34' S35' O32 Cu1 . . . . -65.8(14) ?
O33' S35' O32 Cu1 . . . . 69.8(14) ?
C36 S35' O32 Cu1 . . . . -178.7(14) ?
O34 S35 O32 Cu1 . . . . -91.7(13) ?
O33 S35 O32 Cu1 . . . . 46.4(11) ?
C36 S35 O32 Cu1 . . . . 158.7(9) ?
O34' S35' C36 F39' . . . . -177.4 ?
O32 S35' C36 F39' . . . . -54.7 ?
O33' S35' C36 F39' . . . . 63.4 ?
O34' S35' C36 F37' . . . . 60.9 ?
O32 S35' C36 F37' . . . . -176.3 ?
O33' S35' C36 F37' . . . . -58.3 ?
O34' S35' C36 F38' . . . . -57.3 ?
O32 S35' C36 F38' . . . . 65.5 ?
O33' S35' C36 F38' . . . . -176.5 ?
O34 S35 C36 F39 . . . . 68.8(16) ?
O32 S35 C36 F39 . . . . -169.6(13) ?
O33 S35 C36 F39 . . . . -52.0(15) ?
O34 S35 C36 F38 . . . . -64.2(15) ?
O32 S35 C36 F38 . . . . 57.5(12) ?
O33 S35 C36 F38 . . . . 175.0(11) ?
O34 S35 C36 F37 . . . . -176.5(14) ?
O32 S35 C36 F37 . . . . -54.8(12) ?
O33 S35 C36 F37 . . . . 62.7(11) ?
C4 N2 C3 C29 . . . 5_666 -163.3(10) ?
C5 N2 C3 C29 . . . 5_666 78.5(12) ?
Cu1 N2 C3 C29 . . . 5_666 -40.1(12) ?
C4 N2 C5 C6 . . . . 144.0(10) ?
C3 N2 C5 C6 . . . . -98.0(11) ?
Cu1 N2 C5 C6 . . . . 25.0(11) ?
C8 N7 C6 C5 . . . . -72.1(12) ?
C9 N7 C6 C5 . . . . 166.0(9) ?
Cu1 N7 C6 C5 . . . . 50.4(11) ?
N2 C5 C6 N7 . . . . -52.1(13) ?
C6 N7 C9 C10 . . . . -151.8(10) ?
C8 N7 C9 C10 . . . . 84.6(11) ?
Cu1 N7 C9 C10 . . . . -37.8(10) ?
C12 N11 C10 C9 . . . . -168.8(10) ?
C13 N11 C10 C9 . . . . 69.8(12) ?
Cu1 N11 C10 C9 . . . . -40.5(10) ?
N7 C9 C10 N11 . . . . 53.0(12) ?
C12 N11 C13 C14 . . . . -64.5(11) ?
C10 N11 C13 C14 . . . . 56.5(12) ?
Cu1 N11 C13 C14 . . . . 170.4(7) ?
N11 C13 C14 C19 . . . . -96.5(11) ?
N11 C13 C14 C15 . . . . 97.0(12) ?
C19 C14 C15 C16 . . . . -0.4(16) ?
C13 C14 C15 C16 . . . . 166.8(10) ?
C14 C15 C16 C17 . . . . -1.2(17) ?
C15 C16 C17 C18 . . . . 2.5(16) ?
C15 C16 C17 C20 . . . . -171.6(10) ?
C16 C17 C18 C19 . . . . -2.3(16) ?
C20 C17 C18 C19 . . . . 171.9(10) ?
C17 C18 C19 C14 . . . . 0.8(17) ?
C15 C14 C19 C18 . . . . 0.6(15) ?
C13 C14 C19 C18 . . . . -166.7(10) ?
C18 C17 C20 C21 . . . . 149.6(11) ?
C16 C17 C20 C21 . . . . -36.5(16) ?
C18 C17 C20 C25 . . . . -31.5(15) ?
C16 C17 C20 C25 . . . . 142.3(11) ?
C25 C20 C21 C22 . . . . -0.4(16) ?
C17 C20 C21 C22 . . . . 178.5(10) ?
C20 C21 C22 C23 . . . . 0.3(17) ?
C21 C22 C23 C24 . . . . 0.0(16) ?
C21 C22 C23 C26 . . . . -179.7(10) ?
C22 C23 C24 C25 . . . . -0.1(16) ?
C26 C23 C24 C25 . . . . 179.6(10) ?
C23 C24 C25 C20 . . . . 0.0(17) ?
C21 C20 C25 C24 . . . . 0.3(16) ?
C17 C20 C25 C24 . . . . -178.6(10) ?
C24 C23 C26 C31 . . . . 34.0(14) ?
C22 C23 C26 C31 . . . . -146.3(10) ?
C24 C23 C26 C27 . . . . -147.8(11) ?
C22 C23 C26 C27 . . . . 31.9(15) ?
C31 C26 C27 C28 . . . . -3.4(16) ?
C23 C26 C27 C28 . . . . 178.4(10) ?
C26 C27 C28 C29 . . . . -2.2(18) ?
C27 C28 C29 C30 . . . . 6.2(16) ?
C27 C28 C29 C3 . . . 5_666 179.5(11) ?
C28 C29 C30 C31 . . . . -4.6(15) ?
C3 C29 C30 C31 5_666 . . . -178.3(9) ?
C29 C30 C31 C26 . . . . -0.7(14) ?
C27 C26 C31 C30 . . . . 4.8(15) ?
C23 C26 C31 C30 . . . . -176.9(9) ?
O2S S1S C5S F6S . . . . 69.2(13) ?
O3S S1S C5S F6S . . . . -49.7(13) ?
O4S S1S C5S F6S . . . . -171.3(11) ?
O2S S1S C5S F8S . . . . -59.8(13) ?
O3S S1S C5S F8S . . . . -178.7(11) ?
O4S S1S C5S F8S . . . . 59.7(14) ?
O2S S1S C5S F7S . . . . -175.0(9) ?
O3S S1S C5S F7S . . . . 66.1(10) ?
O4S S1S C5S F7S . . . . -55.5(10) ?

