# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1833674'
_audit_update_record             
;
2018-03-30 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H31 Cu F6 N7 O7 S2'
_chemical_formula_weight         963.38

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0766(9)
_cell_length_b                   14.1661(10)
_cell_length_c                   14.7052(10)
_cell_angle_alpha                69.381(6)
_cell_angle_beta                 75.972(6)
_cell_angle_gamma                72.748(7)
_cell_volume                     2037.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8266
_cell_measurement_theta_min      3.304
_cell_measurement_theta_max      26.372

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_F_000             982
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.33
_exptl_absorpt_coefficient_mu    0.726
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12975
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.304
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8266
_reflns_number_gt                6096
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0611P)²+1.4509P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8266
_refine_ls_number_parameters     579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.1300
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
Cu1 Cu 0.36169(4) 0.31758(3) 0.28775(3) 0.03582(14) Uani 1 1 d . . . . .
S1 S 0.16854(10) 0.25795(8) 0.05834(7) 0.0469(3) Uani 1 1 d . . . . .
S2 S 0.14139(11) 0.67781(8) 0.26589(7) 0.0498(3) Uani 1 1 d . . . . .
O1 O 0.2140(3) 0.4206(2) 0.21155(19) 0.0536(7) Uani 1 1 d . . . . .
H14A H 0.2056 0.3976 0.1674 0.080 Uiso 1 1 d R U . . .
H14B H 0.2315 0.4802 0.1840 0.080 Uiso 1 1 d R U . . .
N4 N 0.4811(3) 0.3995(2) 0.19159(18) 0.0337(6) Uani 1 1 d . . . . .
N2 N 0.4176(3) 0.2987(2) 0.41753(18) 0.0336(6) Uani 1 1 d . . . . .
N5 N 0.4602(3) 0.2115(2) 0.21206(18) 0.0329(6) Uani 1 1 d . . . . .
N1 N 0.2311(3) 0.2461(2) 0.38022(19) 0.0367(7) Uani 1 1 d . . . . .
N6 N 0.5409(3) 0.1023(2) 0.12584(19) 0.0353(6) Uani 1 1 d . . . . .
N3 N 0.4705(3) 0.3025(2) 0.55080(19) 0.0380(7) Uani 1 1 d . . . . .
O6 O 0.1751(4) 0.6251(2) 0.1950(2) 0.0736(10) Uani 1 1 d . . . . .
O2 O 0.1416(4) 0.3421(3) 0.0964(2) 0.0843(11) Uani 1 1 d . . . . .
C12 C 0.5036(3) 0.3202(3) 0.4508(2) 0.0358(8) Uani 1 1 d . . . . .
C5 C 0.2290(3) 0.2300(3) 0.4760(2) 0.0353(8) Uani 1 1 d . . . . .
C23 C 0.5542(3) 0.3579(3) 0.1203(2) 0.0331(7) Uani 1 1 d . . . . .
C19 C 0.4920(4) 0.4901(3) 0.1918(2) 0.0415(9) Uani 1 1 d . . . . .
H35 H 0.4407 0.5182 0.2406 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3571(3) 0.2678(3) 0.5802(2) 0.0383(8) Uani 1 1 d . . . . .
C25 C 0.5873(3) 0.1915(3) 0.0733(2) 0.0353(8) Uani 1 1 d . . . . .
C24 C 0.5370(3) 0.2574(3) 0.1295(2) 0.0325(7) Uani 1 1 d . . . . .
C6 C 0.3278(3) 0.2646(3) 0.4956(2) 0.0355(8) Uani 1 1 d . . . . .
C13 C 0.6224(3) 0.3493(3) 0.3926(2) 0.0385(8) Uani 1 1 d . . . . .
C31 C 0.4004(3) 0.0420(3) 0.2868(2) 0.0358(8) Uani 1 1 d . . . . .
O4 O 0.2923(3) 0.2395(3) 0.0016(3) 0.0897(11) Uani 1 1 d . . . . .
C32 C 0.3251(4) -0.0064(3) 0.2641(3) 0.0435(9) Uani 1 1 d . . . . .
H25 H 0.3165 0.0074 0.1990 0.052 Uiso 1 1 calc R U . . .
C1 C 0.1473(4) 0.2136(3) 0.3530(3) 0.0464(9) Uani 1 1 d . . . . .
H50 H 0.1488 0.2260 0.2863 0.056 Uiso 1 1 calc R U . . .
C30 C 0.4636(3) 0.1191(3) 0.2100(2) 0.0352(8) Uani 1 1 d . . . . .
O3 O 0.1315(4) 0.1686(3) 0.1264(3) 0.1031(14) Uani 1 1 d . . . . .
C36 C 0.4118(3) 0.0211(3) 0.3841(2) 0.0412(8) Uani 1 1 d . . . . .
H29 H 0.4633 0.0527 0.3996 0.049 Uiso 1 1 calc R U . . .
F5 F 0.0824(4) 0.6190(3) 0.4552(2) 0.1261(15) Uani 1 1 d G . . . .
C33 C 0.2620(4) -0.0759(3) 0.3392(3) 0.0520(10) Uani 1 1 d . . . . .
H26 H 0.2124 -0.1094 0.3242 0.062 Uiso 1 1 calc R U . . .
F1 F 0.0765(4) 0.2289(3) -0.0712(3) 0.1225(13) Uani 1 1 d . . . . .
C21 C 0.6509(4) 0.5020(3) 0.0513(3) 0.0468(10) Uani 1 1 d . . . . .
H33 H 0.7094 0.5363 0.0045 0.056 Uiso 1 1 calc R U . . .
C22 C 0.6396(3) 0.4097(3) 0.0492(2) 0.0418(9) Uani 1 1 d . . . . .
H32 H 0.6891 0.3815 0.0000 0.050 Uiso 1 1 calc R U . . .
C35 C 0.3477(4) -0.0459(3) 0.4575(3) 0.0491(10) Uani 1 1 d . . . . .
H28 H 0.3543 -0.0586 0.5228 0.059 Uiso 1 1 calc R U . . .
C18 C 0.6949(4) 0.2952(3) 0.3275(2) 0.0444(9) Uani 1 1 d . . . . .
H56 H 0.6686 0.2410 0.3223 0.053 Uiso 1 1 calc R U . . .
C20 C 0.5750(4) 0.5442(3) 0.1236(3) 0.0455(9) Uani 1 1 d . . . . .
H34 H 0.5803 0.6076 0.1258 0.055 Uiso 1 1 calc R U . . .
C26 C 0.6672(4) 0.1921(3) -0.0181(3) 0.0491(10) Uani 1 1 d . . . . .
H21 H 0.6964 0.2511 -0.0571 0.059 Uiso 1 1 calc R U . . .
C34 C 0.2731(4) -0.0946(3) 0.4345(3) 0.0498(10) Uani 1 1 d . . . . .
H27 H 0.2302 -0.1405 0.4845 0.060 Uiso 1 1 calc R U . . .
C29 C 0.5796(4) 0.0153(3) 0.0959(3) 0.0461(9) Uani 1 1 d . . . . .
H18 H 0.5514 -0.0443 0.1344 0.055 Uiso 1 1 calc R U . . .
F3 F -0.0559(3) 0.3221(4) 0.0087(3) 0.1469(18) Uani 1 1 d . . . . .
C8 C 0.3028(4) 0.2470(3) 0.6817(3) 0.0498(10) Uani 1 1 d . . . . .
H39 H 0.2253 0.2272 0.7036 0.060 Uiso 1 1 calc R U . . .
C11 C 0.5352(4) 0.3076(3) 0.6177(3) 0.0467(9) Uani 1 1 d . . . . .
H42 H 0.6131 0.3270 0.5972 0.056 Uiso 1 1 calc R U . . .
C10 C 0.4828(5) 0.2840(3) 0.7130(3) 0.0578(11) Uani 1 1 d . . . . .
H41 H 0.5258 0.2863 0.7590 0.069 Uiso 1 1 calc R U . . .
F2 F 0.0869(4) 0.3811(3) -0.1015(3) 0.1401(16) Uani 1 1 d . . . . .
C4 C 0.1420(4) 0.1796(3) 0.5462(3) 0.0521(10) Uani 1 1 d . . . . .
H47 H 0.1403 0.1688 0.6126 0.062 Uiso 1 1 calc R U . . .
C2 C 0.0600(4) 0.1632(3) 0.4193(3) 0.0541(10) Uani 1 1 d . . . . .
H49 H 0.0030 0.1412 0.3986 0.065 Uiso 1 1 calc R U . . .
C28 C 0.6583(4) 0.0168(3) 0.0106(3) 0.0579(11) Uani 1 1 d . . . . .
H19 H 0.6854 -0.0421 -0.0101 0.069 Uiso 1 1 calc R U . . .
C27 C 0.7006(4) 0.1081(3) -0.0480(3) 0.0588(12) Uani 1 1 d . . . . .
H20 H 0.7524 0.1093 -0.1084 0.071 Uiso 1 1 calc R U . . .
C9 C 0.3642(5) 0.2559(3) 0.7450(3) 0.0592(12) Uani 1 1 d . . . . .
H40 H 0.3282 0.2435 0.8110 0.071 Uiso 1 1 calc R U . . .
C14 C 0.6639(4) 0.4292(3) 0.3995(3) 0.0556(11) Uani 1 1 d . . . . .
H52 H 0.6165 0.4657 0.4432 0.067 Uiso 1 1 calc R U . . .
C17 C 0.8053(4) 0.3215(4) 0.2709(3) 0.0607(12) Uani 1 1 d . . . . .
H55 H 0.8536 0.2851 0.2274 0.073 Uiso 1 1 calc R U . . .
C3 C 0.0585(4) 0.1456(4) 0.5172(3) 0.0613(12) Uani 1 1 d . . . . .
H48 H 0.0007 0.1106 0.5640 0.074 Uiso 1 1 calc R U . . .
C15 C 0.7752(5) 0.4555(4) 0.3422(4) 0.0722(14) Uani 1 1 d . . . . .
H53 H 0.8025 0.5095 0.3470 0.087 Uiso 1 1 calc R U . . .
F4 F 0.1907(7) 0.5039(3) 0.3974(3) 0.219(4) Uani 1 1 d G . . . .
C16 C 0.8445(4) 0.4012(4) 0.2784(4) 0.0738(15) Uani 1 1 d . . . . .
H54 H 0.9193 0.4185 0.2397 0.089 Uiso 1 1 calc R U . . .
C40 C -0.1659(7) 1.0392(5) 0.2187(5) 0.0883(17) Uani 1 1 d . . . . .
O7 O 0.0353(5) 0.7608(4) 0.2569(3) 0.150(2) Uani 1 1 d . . . . .
C37 C 0.0617(5) 0.3027(5) -0.0303(3) 0.0719(14) Uani 1 1 d . . . . .
N7 N -0.2498(7) 1.0562(5) 0.2757(5) 0.124(2) Uani 1 1 d . . . . .
O5 O 0.2445(6) 0.7055(5) 0.2768(4) 0.168(3) Uani 1 1 d . . . . .
C39 C -0.0620(6) 1.0145(5) 0.1456(5) 0.113(2) Uani 1 1 d . . . . .
H61A H -0.0681 1.0704 0.0852 0.169 Uiso 1 1 calc R U . . .
H61B H -0.0652 0.9522 0.1351 0.169 Uiso 1 1 calc R U . . .
H61C H 0.0174 1.0043 0.1672 0.169 Uiso 1 1 calc R U . . .
F6 F 0.0021(7) 0.5621(6) 0.3812(4) 0.250(4) Uani 1 1 d G . . . .
C38 C 0.1075(7) 0.5849(4) 0.3805(4) 0.0826(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.978(3) . ?
Cu1 N4 1.985(3) . ?
Cu1 N2 2.053(3) . ?
Cu1 N5 2.074(3) . ?
Cu1 O1 2.093(3) . ?
S1 O3 1.410(3) . ?
S1 O2 1.415(3) . ?
S1 O4 1.424(4) . ?
S1 C37 1.796(5) . ?
S2 O5 1.373(4) . ?
S2 O7 1.388(4) . ?
S2 O6 1.407(3) . ?
S2 C38 1.772(5) . ?
O1 H14A 0.8554 . ?
O1 H14B 0.8560 . ?
N4 C19 1.326(4) . ?
N4 C23 1.357(4) . ?
N2 C12 1.320(4) . ?
N2 C6 1.372(4) . ?
N5 C30 1.310(4) . ?
N5 C24 1.375(4) . ?
N1 C1 1.340(5) . ?
N1 C5 1.341(4) . ?
N6 C29 1.369(4) . ?
N6 C30 1.376(4) . ?
N6 C25 1.401(4) . ?
N3 C12 1.375(4) . ?
N3 C11 1.382(5) . ?
N3 C7 1.399(4) . ?
C12 C13 1.471(5) . ?
C5 C4 1.382(5) . ?
C5 C6 1.446(5) . ?
C23 C22 1.384(4) . ?
C23 C24 1.447(4) . ?
C19 C20 1.367(5) . ?
C19 H35 0.9300 . ?
C7 C6 1.379(5) . ?
C7 C8 1.426(4) . ?
C25 C24 1.371(4) . ?
C25 C26 1.417(4) . ?
C13 C14 1.385(5) . ?
C13 C18 1.387(5) . ?
C31 C32 1.383(5) . ?
C31 C36 1.384(5) . ?
C31 C30 1.470(4) . ?
C32 C33 1.395(5) . ?
C32 H25 0.9300 . ?
C1 C2 1.363(5) . ?
C1 H50 0.9300 . ?
C36 C35 1.371(5) . ?
C36 H29 0.9300 . ?
F5 C38 1.290(6) . ?
C33 C34 1.361(6) . ?
C33 H26 0.9300 . ?
F1 C37 1.332(6) . ?
C21 C22 1.362(5) . ?
C21 C20 1.382(5) . ?
C21 H33 0.9300 . ?
C22 H32 0.9300 . ?
C35 C34 1.383(5) . ?
C35 H28 0.9300 . ?
C18 C17 1.373(5) . ?
C18 H56 0.9300 . ?
C20 H34 0.9300 . ?
C26 C27 1.333(5) . ?
C26 H21 0.9300 . ?
C34 H27 0.9300 . ?
C29 C28 1.340(5) . ?
C29 H18 0.9300 . ?
F3 C37 1.280(6) . ?
C8 C9 1.337(6) . ?
C8 H39 0.9300 . ?
C11 C10 1.344(5) . ?
C11 H42 0.9300 . ?
C10 C9 1.409(6) . ?
C10 H41 0.9300 . ?
F2 C37 1.277(6) . ?
C4 C3 1.366(6) . ?
C4 H47 0.9300 . ?
C2 C3 1.368(6) . ?
C2 H49 0.9300 . ?
C28 C27 1.418(6) . ?
C28 H19 0.9300 . ?
C27 H20 0.9300 . ?
C9 H40 0.9300 . ?
C14 C15 1.384(6) . ?
C14 H52 0.9300 . ?
C17 C16 1.370(7) . ?
C17 H55 0.9300 . ?
C3 H48 0.9300 . ?
C15 C16 1.368(7) . ?
C15 H53 0.9300 . ?
F4 C38 1.229(7) . ?
C16 H54 0.9300 . ?
C40 N7 1.121(7) . ?
C40 C39 1.424(9) . ?
C39 H61A 0.9600 . ?
C39 H61B 0.9600 . ?
C39 H61C 0.9600 . ?
F6 C38 1.297(8) . ?

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
N1 Cu1 N4 175.28(12) . . ?
N1 Cu1 N2 81.15(11) . . ?
N4 Cu1 N2 100.88(11) . . ?
N1 Cu1 N5 101.61(11) . . ?
N4 Cu1 N5 81.29(10) . . ?
N2 Cu1 N5 117.67(11) . . ?
N1 Cu1 O1 87.49(11) . . ?
N4 Cu1 O1 88.06(11) . . ?
N2 Cu1 O1 133.95(11) . . ?
N5 Cu1 O1 108.30(11) . . ?
O3 S1 O2 114.2(2) . . ?
O3 S1 O4 115.1(3) . . ?
O2 S1 O4 114.5(2) . . ?
O3 S1 C37 103.9(2) . . ?
O2 S1 C37 103.3(3) . . ?
O4 S1 C37 103.8(2) . . ?
O5 S2 O7 110.8(4) . . ?
O5 S2 O6 111.4(3) . . ?
O7 S2 O6 117.5(3) . . ?
O5 S2 C38 103.2(3) . . ?
O7 S2 C38 106.8(3) . . ?
O6 S2 C38 106.1(2) . . ?
Cu1 O1 H14A 109.6 . . ?
Cu1 O1 H14B 109.9 . . ?
H14A O1 H14B 109.2 . . ?
C19 N4 C23 119.2(3) . . ?
C19 N4 Cu1 125.0(2) . . ?
C23 N4 Cu1 115.7(2) . . ?
C12 N2 C6 108.4(3) . . ?
C12 N2 Cu1 140.7(2) . . ?
C6 N2 Cu1 110.2(2) . . ?
C30 N5 C24 108.4(3) . . ?
C30 N5 Cu1 141.1(2) . . ?
C24 N5 Cu1 109.9(2) . . ?
C1 N1 C5 119.4(3) . . ?
C1 N1 Cu1 124.4(2) . . ?
C5 N1 Cu1 116.2(2) . . ?
C29 N6 C30 130.2(3) . . ?
C29 N6 C25 122.1(3) . . ?
C30 N6 C25 107.5(3) . . ?
C12 N3 C11 129.9(3) . . ?
C12 N3 C7 107.8(3) . . ?
C11 N3 C7 122.0(3) . . ?
N2 C12 N3 109.3(3) . . ?
N2 C12 C13 125.7(3) . . ?
N3 C12 C13 124.8(3) . . ?
N1 C5 C4 120.3(3) . . ?
N1 C5 C6 113.8(3) . . ?
C4 C5 C6 125.8(3) . . ?
N4 C23 C22 120.1(3) . . ?
N4 C23 C24 114.2(3) . . ?
C22 C23 C24 125.7(3) . . ?
N4 C19 C20 123.0(3) . . ?
N4 C19 H35 118.5 . . ?
C20 C19 H35 118.5 . . ?
C6 C7 N3 105.3(3) . . ?
C6 C7 C8 137.2(4) . . ?
N3 C7 C8 117.5(3) . . ?
C24 C25 N6 105.4(3) . . ?
C24 C25 C26 137.5(3) . . ?
N6 C25 C26 117.1(3) . . ?
C25 C24 N5 109.2(3) . . ?
C25 C24 C23 133.1(3) . . ?
N5 C24 C23 117.7(3) . . ?
N2 C6 C7 109.2(3) . . ?
N2 C6 C5 117.4(3) . . ?
C7 C6 C5 133.4(3) . . ?
C14 C13 C18 118.8(3) . . ?
C14 C13 C12 122.5(3) . . ?
C18 C13 C12 118.7(3) . . ?
C32 C31 C36 119.5(3) . . ?
C32 C31 C30 121.1(3) . . ?
C36 C31 C30 119.3(3) . . ?
C31 C32 C33 119.7(3) . . ?
C31 C32 H25 120.1 . . ?
C33 C32 H25 120.1 . . ?
N1 C1 C2 122.5(3) . . ?
N1 C1 H50 118.8 . . ?
C2 C1 H50 118.8 . . ?
N5 C30 N6 109.5(3) . . ?
N5 C30 C31 126.1(3) . . ?
N6 C30 C31 124.3(3) . . ?
C35 C36 C31 120.3(3) . . ?
C35 C36 H29 119.8 . . ?
C31 C36 H29 119.8 . . ?
C34 C33 C32 120.0(4) . . ?
C34 C33 H26 120.0 . . ?
C32 C33 H26 120.0 . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H33 120.2 . . ?
C20 C21 H33 120.2 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H32 120.0 . . ?
C23 C22 H32 120.0 . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H28 120.0 . . ?
C34 C35 H28 120.0 . . ?
C17 C18 C13 120.1(4) . . ?
C17 C18 H56 119.9 . . ?
C13 C18 H56 119.9 . . ?
C19 C20 C21 118.2(3) . . ?
C19 C20 H34 120.9 . . ?
C21 C20 H34 120.9 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H21 120.0 . . ?
C25 C26 H21 120.0 . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H27 119.8 . . ?
C35 C34 H27 119.8 . . ?
C28 C29 N6 119.4(3) . . ?
C28 C29 H18 120.3 . . ?
N6 C29 H18 120.3 . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H39 120.2 . . ?
C7 C8 H39 120.2 . . ?
C10 C11 N3 118.2(4) . . ?
C10 C11 H42 120.9 . . ?
N3 C11 H42 120.9 . . ?
C11 C10 C9 121.6(4) . . ?
C11 C10 H41 119.2 . . ?
C9 C10 H41 119.2 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H47 120.3 . . ?
C5 C4 H47 120.3 . . ?
C1 C2 C3 118.3(4) . . ?
C1 C2 H49 120.9 . . ?
C3 C2 H49 120.9 . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H19 120.0 . . ?
C27 C28 H19 120.0 . . ?
C26 C27 C28 121.1(3) . . ?
C26 C27 H20 119.5 . . ?
C28 C27 H20 119.5 . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H40 119.6 . . ?
C10 C9 H40 119.6 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H52 119.6 . . ?
C13 C14 H52 119.6 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H55 119.9 . . ?
C18 C17 H55 119.9 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H48 120.0 . . ?
C2 C3 H48 120.0 . . ?
C16 C15 C14 119.1(4) . . ?
C16 C15 H53 120.5 . . ?
C14 C15 H53 120.5 . . ?
C15 C16 C17 120.9(4) . . ?
C15 C16 H54 119.5 . . ?
C17 C16 H54 119.5 . . ?
N7 C40 C39 177.3(8) . . ?
F2 C37 F3 110.5(5) . . ?
F2 C37 F1 105.4(4) . . ?
F3 C37 F1 106.6(5) . . ?
F2 C37 S1 112.3(4) . . ?
F3 C37 S1 112.4(3) . . ?
F1 C37 S1 109.3(4) . . ?
C40 C39 H61A 109.5 . . ?
C40 C39 H61B 109.5 . . ?
H61A C39 H61B 109.5 . . ?
C40 C39 H61C 109.5 . . ?
H61A C39 H61C 109.5 . . ?
H61B C39 H61C 109.5 . . ?
F4 C38 F5 107.8(5) . . ?
F4 C38 F6 108.1(6) . . ?
F5 C38 F6 103.7(6) . . ?
F4 C38 S2 114.6(5) . . ?
F5 C38 S2 114.2(4) . . ?
F6 C38 S2 107.7(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
C6 N2 C12 N3 -1.2(4) . . . . ?
Cu1 N2 C12 N3 167.9(3) . . . . ?
C6 N2 C12 C13 173.7(3) . . . . ?
Cu1 N2 C12 C13 -17.2(6) . . . . ?
C11 N3 C12 N2 175.3(3) . . . . ?
C7 N3 C12 N2 0.1(4) . . . . ?
C11 N3 C12 C13 0.4(6) . . . . ?
C7 N3 C12 C13 -174.8(3) . . . . ?
C1 N1 C5 C4 0.6(5) . . . . ?
Cu1 N1 C5 C4 -179.3(3) . . . . ?
C1 N1 C5 C6 177.4(3) . . . . ?
Cu1 N1 C5 C6 -2.4(4) . . . . ?
C19 N4 C23 C22 0.4(5) . . . . ?
Cu1 N4 C23 C22 179.4(3) . . . . ?
C19 N4 C23 C24 178.1(3) . . . . ?
Cu1 N4 C23 C24 -2.9(4) . . . . ?
C23 N4 C19 C20 -0.7(5) . . . . ?
Cu1 N4 C19 C20 -179.5(3) . . . . ?
C12 N3 C7 C6 0.9(4) . . . . ?
C11 N3 C7 C6 -174.7(3) . . . . ?
C12 N3 C7 C8 -178.5(3) . . . . ?
C11 N3 C7 C8 5.9(5) . . . . ?
C29 N6 C25 C24 -174.6(3) . . . . ?
C30 N6 C25 C24 1.0(4) . . . . ?
C29 N6 C25 C26 5.9(5) . . . . ?
C30 N6 C25 C26 -178.5(3) . . . . ?
N6 C25 C24 N5 -1.5(4) . . . . ?
C26 C25 C24 N5 177.8(4) . . . . ?
N6 C25 C24 C23 175.2(4) . . . . ?
C26 C25 C24 C23 -5.5(8) . . . . ?
C30 N5 C24 C25 1.4(4) . . . . ?
Cu1 N5 C24 C25 -171.6(2) . . . . ?
C30 N5 C24 C23 -175.8(3) . . . . ?
Cu1 N5 C24 C23 11.2(4) . . . . ?
N4 C23 C24 C25 177.6(4) . . . . ?
C22 C23 C24 C25 -4.9(6) . . . . ?
N4 C23 C24 N5 -6.0(4) . . . . ?
C22 C23 C24 N5 171.6(3) . . . . ?
C12 N2 C6 C7 1.8(4) . . . . ?
Cu1 N2 C6 C7 -170.8(2) . . . . ?
C12 N2 C6 C5 -175.8(3) . . . . ?
Cu1 N2 C6 C5 11.6(4) . . . . ?
N3 C7 C6 N2 -1.6(4) . . . . ?
C8 C7 C6 N2 177.6(4) . . . . ?
N3 C7 C6 C5 175.4(4) . . . . ?
C8 C7 C6 C5 -5.3(7) . . . . ?
N1 C5 C6 N2 -6.5(5) . . . . ?
C4 C5 C6 N2 170.1(3) . . . . ?
N1 C5 C6 C7 176.6(4) . . . . ?
C4 C5 C6 C7 -6.8(6) . . . . ?
N2 C12 C13 C14 136.3(4) . . . . ?
N3 C12 C13 C14 -49.6(5) . . . . ?
N2 C12 C13 C18 -43.1(5) . . . . ?
N3 C12 C13 C18 131.1(4) . . . . ?
C36 C31 C32 C33 -0.3(6) . . . . ?
C30 C31 C32 C33 -177.3(3) . . . . ?
C5 N1 C1 C2 -0.9(6) . . . . ?
Cu1 N1 C1 C2 179.0(3) . . . . ?
C24 N5 C30 N6 -0.8(4) . . . . ?
Cu1 N5 C30 N6 168.7(3) . . . . ?
C24 N5 C30 C31 176.6(3) . . . . ?
Cu1 N5 C30 C31 -13.9(6) . . . . ?
C29 N6 C30 N5 175.0(4) . . . . ?
C25 N6 C30 N5 -0.1(4) . . . . ?
C29 N6 C30 C31 -2.4(6) . . . . ?
C25 N6 C30 C31 -177.6(3) . . . . ?
C32 C31 C30 N5 130.0(4) . . . . ?
C36 C31 C30 N5 -47.0(5) . . . . ?
C32 C31 C30 N6 -53.0(5) . . . . ?
C36 C31 C30 N6 129.9(4) . . . . ?
C32 C31 C36 C35 -0.9(6) . . . . ?
C30 C31 C36 C35 176.2(4) . . . . ?
C31 C32 C33 C34 1.0(6) . . . . ?
C20 C21 C22 C23 -1.3(6) . . . . ?
N4 C23 C22 C21 0.6(5) . . . . ?
C24 C23 C22 C21 -176.8(4) . . . . ?
C31 C36 C35 C34 1.3(6) . . . . ?
C14 C13 C18 C17 -0.4(6) . . . . ?
C12 C13 C18 C17 179.0(3) . . . . ?
N4 C19 C20 C21 0.0(6) . . . . ?
C22 C21 C20 C19 1.0(6) . . . . ?
C24 C25 C26 C27 177.3(5) . . . . ?
N6 C25 C26 C27 -3.4(6) . . . . ?
C32 C33 C34 C35 -0.6(6) . . . . ?
C36 C35 C34 C33 -0.5(6) . . . . ?
C30 N6 C29 C28 -178.6(4) . . . . ?
C25 N6 C29 C28 -4.0(6) . . . . ?
C6 C7 C8 C9 177.6(4) . . . . ?
N3 C7 C8 C9 -3.3(5) . . . . ?
C12 N3 C11 C10 -178.4(4) . . . . ?
C7 N3 C11 C10 -3.8(5) . . . . ?
N3 C11 C10 C9 -0.8(6) . . . . ?
N1 C5 C4 C3 0.4(6) . . . . ?
C6 C5 C4 C3 -176.1(4) . . . . ?
N1 C1 C2 C3 0.2(6) . . . . ?
N6 C29 C28 C27 -0.3(7) . . . . ?
C25 C26 C27 C28 -0.7(7) . . . . ?
C29 C28 C27 C26 2.7(7) . . . . ?
C7 C8 C9 C10 -1.1(6) . . . . ?
C11 C10 C9 C8 3.3(7) . . . . ?
C18 C13 C14 C15 0.4(6) . . . . ?
C12 C13 C14 C15 -178.9(4) . . . . ?
C13 C18 C17 C16 0.0(6) . . . . ?
C5 C4 C3 C2 -1.1(7) . . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C14 C15 C16 C17 -0.1(8) . . . . ?
C18 C17 C16 C15 0.2(7) . . . . ?
O3 S1 C37 F2 -176.3(4) . . . . ?
O2 S1 C37 F2 64.3(5) . . . . ?
O4 S1 C37 F2 -55.5(5) . . . . ?
O3 S1 C37 F3 58.4(5) . . . . ?
O2 S1 C37 F3 -61.0(5) . . . . ?
O4 S1 C37 F3 179.2(5) . . . . ?
O3 S1 C37 F1 -59.7(4) . . . . ?
O2 S1 C37 F1 -179.2(3) . . . . ?
O4 S1 C37 F1 61.0(4) . . . . ?
O5 S2 C38 F4 -66.5(7) . . . . ?
O7 S2 C38 F4 176.7(6) . . . . ?
O6 S2 C38 F4 50.7(7) . . . . ?
O5 S2 C38 F5 58.6(6) . . . . ?
O7 S2 C38 F5 -58.2(6) . . . . ?
O6 S2 C38 F5 175.8(5) . . . . ?
O5 S2 C38 F6 173.2(6) . . . . ?
O7 S2 C38 F6 56.4(6) . . . . ?
O6 S2 C38 F6 -69.6(6) . . . . ?

_refine_diff_density_max         0.760
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.065

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1833676'
_audit_update_record             
;
2018-03-30 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H36 Cu F6 N6 O11 S2'
_chemical_formula_weight         1042.43

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1295(7)
_cell_length_b                   15.0236(9)
_cell_length_c                   16.3207(10)
_cell_angle_alpha                101.942(5)
_cell_angle_beta                 104.135(6)
_cell_angle_gamma                98.175(6)
_cell_volume                     2307.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6279
_cell_measurement_theta_min      3.326
_cell_measurement_theta_max      23.256

_exptl_crystal_description       cubic
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             1066
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.48
_exptl_absorpt_coefficient_mu    0.653
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8473
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.326
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.692
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.692
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.692
_reflns_number_total             6279
_reflns_number_gt                4807
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0713P)²+4.6787P] 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         6279
_refine_ls_number_parameters     621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1721
_refine_ls_wR_factor_gt          0.1539
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Cu1 Cu 0.72258(7) 0.52929(4) 0.28203(4) 0.0445(2) Uani 1 1 d . . . . .
S1 S 1.21359(16) 0.64040(12) 0.28824(10) 0.0616(4) Uani 1 1 d . . . . .
N2 N 0.5195(4) 0.4818(3) 0.2103(3) 0.0384(10) Uani 1 1 d . . . . .
N4 N 0.7443(4) 0.4352(3) 0.3506(3) 0.0385(10) Uani 1 1 d . . . . .
N5 N 0.7998(4) 0.6164(3) 0.4048(3) 0.0399(10) Uani 1 1 d . . . . .
N1 N 0.7125(4) 0.6164(3) 0.2051(3) 0.0394(10) Uani 1 1 d . . . . .
O5 O 0.8630(6) 0.4681(4) 0.2140(4) 0.0634(14) Uani 1 1 d . . . . .
N6 N 0.8828(4) 0.7166(3) 0.5333(3) 0.0399(10) Uani 1 1 d . . . . .
N3 N 0.3054(4) 0.4177(3) 0.1315(3) 0.0427(10) Uani 1 1 d . . . . .
O4 O 0.7978(5) 0.9999(3) 0.2833(3) 0.0826(15) Uani 1 1 d . . . . .
O3 O 1.0398(4) 0.9824(3) 0.3684(3) 0.0695(12) Uani 1 1 d . . . . .
O2 O 0.3876(5) 0.1957(4) 0.4396(3) 0.0882(16) Uani 1 1 d . . . . .
C25 C 0.7944(5) 0.4671(3) 0.4376(3) 0.0365(12) Uani 1 1 d . . . . .
C26 C 0.8236(5) 0.5677(3) 0.4685(3) 0.0375(12) Uani 1 1 d . . . . .
C6 C 0.4861(5) 0.5267(3) 0.1444(3) 0.0382(12) Uani 1 1 d . . . . .
C28 C 0.9172(5) 0.6247(4) 0.6376(4) 0.0472(14) Uani 1 1 d . . . . .
H28 H 0.9129 0.5675 0.6514 0.057 Uiso 1 1 calc R U . . .
C32 C 0.8354(5) 0.7061(3) 0.4447(4) 0.0415(13) Uani 1 1 d . . . . .
C27 C 0.8741(5) 0.6279(4) 0.5490(3) 0.0393(12) Uani 1 1 d . . . . .
C7 C 0.3514(5) 0.4870(4) 0.0939(3) 0.0419(12) Uani 1 1 d . . . . .
F3 F 1.1404(5) 0.7464(4) 0.1858(3) 0.1193(18) Uani 1 1 d . . . . .
O1 O 0.3343(6) 0.1139(3) 0.2715(3) 0.0893(16) Uani 1 1 d . . . . .
C5 C 0.5901(5) 0.6024(3) 0.1431(3) 0.0393(12) Uani 1 1 d . . . . .
C24 C 0.8178(5) 0.4057(4) 0.4904(4) 0.0442(13) Uani 1 1 d . . . . .
H24 H 0.8526 0.4280 0.5507 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4111(5) 0.4176(3) 0.2035(3) 0.0390(12) Uani 1 1 d . . . . .
O7 O 1.1248(5) 0.5633(4) 0.2213(3) 0.0962(17) Uani 1 1 d . . . . .
C23 C 0.7894(5) 0.3129(4) 0.4532(4) 0.0502(15) Uani 1 1 d . . . . .
H23 H 0.8045 0.2715 0.4880 0.060 Uiso 1 1 calc R U . . .
O8 O 1.1432(5) 0.6865(4) 0.3444(3) 0.0911(16) Uani 1 1 d . . . . .
C18 C 0.4303(5) 0.3998(4) 0.3526(4) 0.0468(13) Uani 1 1 d . . . . .
H18 H 0.4503 0.4642 0.3727 0.056 Uiso 1 1 calc R U . . .
C22 C 0.7382(6) 0.2805(4) 0.3643(4) 0.0497(14) Uani 1 1 d . . . . .
H22 H 0.7185 0.2171 0.3380 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4007(5) 0.3588(4) 0.2643(4) 0.0426(13) Uani 1 1 d . . . . .
F2 F 1.3306(5) 0.8017(3) 0.2801(4) 0.1221(17) Uani 1 1 d . . . . .
C34 C 0.9410(5) 0.8480(3) 0.4098(3) 0.0455(13) Uani 1 1 d . . . . .
H34 H 1.0274 0.8428 0.4424 0.055 Uiso 1 1 calc R U . . .
C37 C 0.6822(6) 0.8649(4) 0.3170(4) 0.0621(17) Uani 1 1 d . . . . .
H37 H 0.5948 0.8706 0.2864 0.075 Uiso 1 1 calc R U . . .
C36 C 0.7986(6) 0.9282(4) 0.3217(4) 0.0565(15) Uani 1 1 d . . . . .
C33 C 0.8228(5) 0.7840(4) 0.4035(3) 0.0442(13) Uani 1 1 d . . . . .
F1 F 1.3216(6) 0.6959(4) 0.1738(4) 0.130(2) Uani 1 1 d . . . . .
O6 O 1.3455(5) 0.6251(4) 0.3291(4) 0.1044(18) Uani 1 1 d . . . . .
C21 C 0.7166(5) 0.3443(4) 0.3143(4) 0.0423(13) Uani 1 1 d . . . . .
H21 H 0.6818 0.3229 0.2539 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3675(6) 0.2623(4) 0.2338(4) 0.0535(15) Uani 1 1 d . . . . .
H14 H 0.3475 0.2347 0.1744 0.064 Uiso 1 1 calc R U . . .
C1 C 0.8178(6) 0.6827(4) 0.2088(3) 0.0464(13) Uani 1 1 d . . . . .
H1 H 0.9019 0.6909 0.2510 0.056 Uiso 1 1 calc R U . . .
C35 C 0.9314(6) 0.9187(4) 0.3687(4) 0.0511(14) Uani 1 1 d . . . . .
C31 C 0.9310(5) 0.7971(4) 0.5998(4) 0.0496(14) Uani 1 1 d . . . . .
H31 H 0.9355 0.8549 0.5874 0.059 Uiso 1 1 calc R U . . .
C15 C 0.3648(6) 0.2078(4) 0.2927(4) 0.0545(15) Uani 1 1 d . . . . .
C2 C 0.8065(6) 0.7393(4) 0.1526(4) 0.0536(15) Uani 1 1 d . . . . .
H2 H 0.8819 0.7847 0.1562 0.064 Uiso 1 1 calc R U . . .
C8 C 0.2577(6) 0.4992(4) 0.0187(3) 0.0507(14) Uani 1 1 d . . . . .
H8 H 0.2851 0.5438 -0.0090 0.061 Uiso 1 1 calc R U . . .
C4 C 0.5739(6) 0.6592(4) 0.0853(3) 0.0484(14) Uani 1 1 d . . . . .
H4 H 0.4897 0.6503 0.0429 0.058 Uiso 1 1 calc R U . . .
C38 C 0.6947(6) 0.7929(4) 0.3576(4) 0.0556(15) Uani 1 1 d . . . . .
H38 H 0.6157 0.7503 0.3536 0.067 Uiso 1 1 calc R U . . .
C16 C 0.3973(6) 0.2502(4) 0.3817(4) 0.0572(16) Uani 1 1 d . . . . .
C29 C 0.9640(6) 0.7027(5) 0.7013(4) 0.0578(16) Uani 1 1 d . . . . .
H29 H 0.9923 0.6994 0.7591 0.069 Uiso 1 1 calc R U . . .
C11 C 0.1729(5) 0.3650(4) 0.1010(4) 0.0512(14) Uani 1 1 d . . . . .
H11 H 0.1440 0.3209 0.1288 0.061 Uiso 1 1 calc R U . . .
C17 C 0.4300(6) 0.3447(4) 0.4111(4) 0.0521(14) Uani 1 1 d . . . . .
H17 H 0.4523 0.3722 0.4706 0.063 Uiso 1 1 calc R U . . .
C10 C 0.0859(6) 0.3786(4) 0.0302(4) 0.0598(16) Uani 1 1 d . . . . .
H10 H -0.0041 0.3433 0.0088 0.072 Uiso 1 1 calc R U . . .
C30 C 0.9707(6) 0.7907(4) 0.6817(4) 0.0586(16) Uani 1 1 d . . . . .
H30 H 1.0035 0.8445 0.7269 0.070 Uiso 1 1 calc R U . . .
C3 C 0.6820(6) 0.7279(4) 0.0910(4) 0.0552(15) Uani 1 1 d . . . . .
H3 H 0.6712 0.7668 0.0533 0.066 Uiso 1 1 calc R U . . .
C41 C 1.2522(7) 0.7241(5) 0.2276(4) 0.0644(17) Uani 1 1 d . . . . .
C9 C 0.1291(6) 0.4457(4) -0.0123(4) 0.0563(15) Uani 1 1 d . . . . .
H9 H 0.0680 0.4529 -0.0621 0.068 Uiso 1 1 calc R U . . .
C39 C 1.1738(7) 0.9719(5) 0.4077(6) 0.094(3) Uani 1 1 d . . . . .
H39A H 1.2409 1.0213 0.4033 0.140 Uiso 1 1 calc R U . . .
H39B H 1.1887 0.9133 0.3788 0.140 Uiso 1 1 calc R U . . .
H39C H 1.1838 0.9739 0.4682 0.140 Uiso 1 1 calc R U . . .
C20 C 0.4969(8) 0.1692(8) 0.4808(6) 0.128(4) Uani 1 1 d . . . . .
H20A H 0.4709 0.1322 0.5180 0.192 Uiso 1 1 calc R U . . .
H20B H 0.5664 0.2228 0.5156 0.192 Uiso 1 1 calc R U . . .
H20C H 0.5335 0.1331 0.4392 0.192 Uiso 1 1 calc R U . . .
C40 C 0.6688(9) 1.0052(6) 0.2281(6) 0.114(3) Uani 1 1 d . . . . .
H40A H 0.6809 1.0585 0.2049 0.172 Uiso 1 1 calc R U . . .
H40B H 0.6025 1.0106 0.2611 0.172 Uiso 1 1 calc R U . . .
H40C H 0.6356 0.9500 0.1811 0.172 Uiso 1 1 calc R U . . .
C19 C 0.2927(13) 0.0687(5) 0.1826(6) 0.145(4) Uani 1 1 d . . . . .
H19A H 0.2746 0.0027 0.1757 0.217 Uiso 1 1 calc R U . . .
H19B H 0.3651 0.0856 0.1569 0.217 Uiso 1 1 calc R U . . .
H19C H 0.2097 0.0868 0.1543 0.217 Uiso 1 1 calc R U . . .
S2 S 0.6837(3) 0.22258(13) 0.07885(13) 0.0938(7) Uani 1 1 d . . . . .
O9 O 0.7500(8) 0.3091(3) 0.0769(4) 0.127(2) Uani 1 1 d . . . . .
O10 O 0.7254(10) 0.1914(4) 0.1519(4) 0.164(4) Uani 1 1 d . . . . .
F6 F 0.6628(15) 0.0590(4) -0.0070(5) 0.280(6) Uani 1 1 d . . . . .
F5 F 0.6278(14) 0.1643(6) -0.0775(5) 0.243(5) Uani 1 1 d . . . . .
F4 F 0.8292(13) 0.1525(7) -0.0081(12) 0.315(8) Uani 1 1 d . . . . .
O11 O 0.5311(11) 0.2124(10) 0.0634(9) 0.258(6) Uani 1 1 d . . . . .
C42 C 0.685(3) 0.1483(12) -0.0029(9) 0.299(17) Uani 1 1 d . . . . .
H5W2 H 0.919(5) 0.497(4) 0.215(3) 0.020(16) Uiso 1 1 d . . . . .
H5W H 0.839(10) 0.416(7) 0.162(7) 0.16(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 1.980(4) . ?
Cu1 N1 1.988(4) . ?
Cu1 N2 2.043(4) . ?
Cu1 N5 2.049(4) . ?
Cu1 O5 2.196(5) . ?
S1 O6 1.414(5) . ?
S1 O8 1.423(5) . ?
S1 O7 1.430(5) . ?
S1 C41 1.811(7) . ?
N2 C12 1.321(6) . ?
N2 C6 1.383(6) . ?
N4 C21 1.331(6) . ?
N4 C25 1.342(6) . ?
N5 C32 1.323(6) . ?
N5 C26 1.385(6) . ?
N1 C1 1.332(6) . ?
N1 C5 1.353(6) . ?
O5 H5W2 0.66(5) . ?
O5 H5W 0.98(10) . ?
N6 C32 1.376(7) . ?
N6 C31 1.382(7) . ?
N6 C27 1.403(6) . ?
N3 C11 1.373(6) . ?
N3 C12 1.384(6) . ?
N3 C7 1.393(6) . ?
O4 C36 1.354(7) . ?
O4 C40 1.417(9) . ?
O3 C35 1.352(6) . ?
O3 C39 1.399(8) . ?
O2 C20 1.308(9) . ?
O2 C16 1.383(7) . ?
C25 C24 1.395(7) . ?
C25 C26 1.453(7) . ?
C26 C27 1.361(7) . ?
C6 C7 1.383(7) . ?
C6 C5 1.444(7) . ?
C28 C29 1.333(8) . ?
C28 C27 1.417(7) . ?
C28 H28 0.9300 . ?
C32 C33 1.471(7) . ?
C7 C8 1.419(7) . ?
F3 C41 1.298(7) . ?
O1 C15 1.353(7) . ?
O1 C19 1.398(10) . ?
C5 C4 1.395(7) . ?
C24 C23 1.357(8) . ?
C24 H24 0.9300 . ?
C12 C13 1.471(7) . ?
C23 C22 1.372(8) . ?
C23 H23 0.9300 . ?
C18 C13 1.384(7) . ?
C18 C17 1.387(7) . ?
C18 H18 0.9300 . ?
C22 C21 1.389(7) . ?
C22 H22 0.9300 . ?
C13 C14 1.394(7) . ?
F2 C41 1.309(7) . ?
C34 C35 1.372(7) . ?
C34 C33 1.393(7) . ?
C34 H34 0.9300 . ?
C37 C36 1.381(8) . ?
C37 C38 1.385(7) . ?
C37 H37 0.9300 . ?
C36 C35 1.419(8) . ?
C33 C38 1.371(7) . ?
F1 C41 1.295(7) . ?
C21 H21 0.9300 . ?
C14 C15 1.388(8) . ?
C14 H14 0.9300 . ?
C1 C2 1.370(7) . ?
C1 H1 0.9300 . ?
C31 C30 1.326(8) . ?
C31 H31 0.9300 . ?
C15 C16 1.396(9) . ?
C2 C3 1.370(8) . ?
C2 H2 0.9300 . ?
C8 C9 1.346(8) . ?
C8 H8 0.9300 . ?
C4 C3 1.364(7) . ?
C4 H4 0.9300 . ?
C38 H38 0.9300 . ?
C16 C17 1.364(8) . ?
C29 C30 1.419(8) . ?
C29 H29 0.9300 . ?
C11 C10 1.343(8) . ?
C11 H11 0.9300 . ?
C17 H17 0.9300 . ?
C10 C9 1.415(8) . ?
C10 H10 0.9300 . ?
C30 H30 0.9300 . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
S2 O10 1.365(6) . ?
S2 O9 1.386(5) . ?
S2 O11 1.484(10) . ?
S2 C42 1.556(18) . ?
F6 C42 1.314(18) . ?
F5 C42 1.30(2) . ?
F4 C42 1.48(3) . ?

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 Cu1 N1 173.58(17) . . ?
N4 Cu1 N2 99.94(16) . . ?
N1 Cu1 N2 81.65(16) . . ?
N4 Cu1 N5 80.90(17) . . ?
N1 Cu1 N5 103.09(16) . . ?
N2 Cu1 N5 128.12(16) . . ?
N4 Cu1 O5 86.77(17) . . ?
N1 Cu1 O5 86.86(17) . . ?
N2 Cu1 O5 111.3(2) . . ?
N5 Cu1 O5 120.5(2) . . ?
O6 S1 O8 116.3(3) . . ?
O6 S1 O7 115.3(4) . . ?
O8 S1 O7 113.3(3) . . ?
O6 S1 C41 103.9(3) . . ?
O8 S1 C41 103.1(3) . . ?
O7 S1 C41 102.7(3) . . ?
C12 N2 C6 109.1(4) . . ?
C12 N2 Cu1 139.9(3) . . ?
C6 N2 Cu1 110.8(3) . . ?
C21 N4 C25 119.9(4) . . ?
C21 N4 Cu1 123.2(4) . . ?
C25 N4 Cu1 116.8(3) . . ?
C32 N5 C26 107.5(4) . . ?
C32 N5 Cu1 140.6(4) . . ?
C26 N5 Cu1 111.9(3) . . ?
C1 N1 C5 119.6(4) . . ?
C1 N1 Cu1 124.7(4) . . ?
C5 N1 Cu1 115.6(3) . . ?
Cu1 O5 H5W2 115(5) . . ?
Cu1 O5 H5W 128(6) . . ?
H5W2 O5 H5W 110(7) . . ?
C32 N6 C31 129.3(4) . . ?
C32 N6 C27 108.2(4) . . ?
C31 N6 C27 122.5(5) . . ?
C11 N3 C12 128.8(4) . . ?
C11 N3 C7 122.6(5) . . ?
C12 N3 C7 108.4(4) . . ?
C36 O4 C40 116.9(5) . . ?
C35 O3 C39 117.7(5) . . ?
C20 O2 C16 120.9(5) . . ?
N4 C25 C24 120.5(5) . . ?
N4 C25 C26 114.4(4) . . ?
C24 C25 C26 125.1(5) . . ?
C27 C26 N5 110.1(4) . . ?
C27 C26 C25 133.9(5) . . ?
N5 C26 C25 116.0(5) . . ?
N2 C6 C7 108.4(4) . . ?
N2 C6 C5 117.4(4) . . ?
C7 C6 C5 134.2(5) . . ?
C29 C28 C27 120.8(5) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
N5 C32 N6 109.2(4) . . ?
N5 C32 C33 126.8(5) . . ?
N6 C32 C33 123.9(5) . . ?
C26 C27 N6 105.0(4) . . ?
C26 C27 C28 138.6(5) . . ?
N6 C27 C28 116.3(5) . . ?
C6 C7 N3 105.6(4) . . ?
C6 C7 C8 136.8(5) . . ?
N3 C7 C8 117.5(5) . . ?
C15 O1 C19 117.0(6) . . ?
N1 C5 C4 119.8(5) . . ?
N1 C5 C6 114.2(4) . . ?
C4 C5 C6 126.0(5) . . ?
C23 C24 C25 119.5(5) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
N2 C12 N3 108.4(4) . . ?
N2 C12 C13 126.2(5) . . ?
N3 C12 C13 125.3(4) . . ?
C24 C23 C22 119.9(5) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C13 C18 C17 119.9(5) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C23 C22 C21 118.6(5) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C18 C13 C14 120.2(5) . . ?
C18 C13 C12 119.5(5) . . ?
C14 C13 C12 120.2(5) . . ?
C35 C34 C33 120.8(5) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C37 C38 120.5(5) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
O4 C36 C37 125.1(5) . . ?
O4 C36 C35 115.7(5) . . ?
C37 C36 C35 119.2(5) . . ?
C38 C33 C34 119.8(5) . . ?
C38 C33 C32 120.0(5) . . ?
C34 C33 C32 120.2(5) . . ?
N4 C21 C22 121.7(5) . . ?
N4 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C15 C14 C13 119.4(5) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
N1 C1 C2 122.3(5) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
O3 C35 C34 125.4(5) . . ?
O3 C35 C36 115.3(5) . . ?
C34 C35 C36 119.3(5) . . ?
C30 C31 N6 119.0(5) . . ?
C30 C31 H31 120.5 . . ?
N6 C31 H31 120.5 . . ?
O1 C15 C14 125.2(6) . . ?
O1 C15 C16 115.2(5) . . ?
C14 C15 C16 119.7(5) . . ?
C1 C2 C3 118.8(5) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C33 C38 C37 120.4(5) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C17 C16 O2 120.1(6) . . ?
C17 C16 C15 120.5(5) . . ?
O2 C16 C15 119.3(6) . . ?
C28 C29 C30 120.5(6) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C10 C11 N3 118.5(5) . . ?
C10 C11 H11 120.7 . . ?
N3 C11 H11 120.7 . . ?
C16 C17 C18 120.3(6) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C11 C10 C9 121.1(6) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C31 C30 C29 120.9(6) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
F1 C41 F3 109.6(6) . . ?
F1 C41 F2 105.3(6) . . ?
F3 C41 F2 106.0(6) . . ?
F1 C41 S1 112.7(5) . . ?
F3 C41 S1 111.9(5) . . ?
F2 C41 S1 110.9(5) . . ?
C8 C9 C10 120.5(5) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
O3 C39 H39A 109.5 . . ?
O3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C40 H40A 109.5 . . ?
O4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O10 S2 O9 118.9(4) . . ?
O10 S2 O11 103.9(6) . . ?
O9 S2 O11 113.9(7) . . ?
O10 S2 C42 109.7(9) . . ?
O9 S2 C42 109.6(6) . . ?
O11 S2 C42 99.0(12) . . ?
F5 C42 F6 111.4(13) . . ?
F5 C42 F4 99.9(12) . . ?
F6 C42 F4 94(2) . . ?
F5 C42 S2 115(2) . . ?
F6 C42 S2 122.3(9) . . ?
F4 C42 S2 109.5(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
C21 N4 C25 C24 0.1(7) . . . . ?
Cu1 N4 C25 C24 -177.6(3) . . . . ?
C21 N4 C25 C26 178.5(4) . . . . ?
Cu1 N4 C25 C26 0.8(5) . . . . ?
C32 N5 C26 C27 0.3(5) . . . . ?
Cu1 N5 C26 C27 -179.7(3) . . . . ?
C32 N5 C26 C25 -178.3(4) . . . . ?
Cu1 N5 C26 C25 1.7(5) . . . . ?
N4 C25 C26 C27 -179.8(5) . . . . ?
C24 C25 C26 C27 -1.5(9) . . . . ?
N4 C25 C26 N5 -1.7(6) . . . . ?
C24 C25 C26 N5 176.6(4) . . . . ?
C12 N2 C6 C7 -1.0(6) . . . . ?
Cu1 N2 C6 C7 175.4(3) . . . . ?
C12 N2 C6 C5 177.4(4) . . . . ?
Cu1 N2 C6 C5 -6.1(5) . . . . ?
C26 N5 C32 N6 0.3(5) . . . . ?
Cu1 N5 C32 N6 -179.7(4) . . . . ?
C26 N5 C32 C33 -177.5(5) . . . . ?
Cu1 N5 C32 C33 2.5(9) . . . . ?
C31 N6 C32 N5 179.8(5) . . . . ?
C27 N6 C32 N5 -0.8(5) . . . . ?
C31 N6 C32 C33 -2.3(8) . . . . ?
C27 N6 C32 C33 177.1(4) . . . . ?
N5 C26 C27 N6 -0.7(5) . . . . ?
C25 C26 C27 N6 177.5(5) . . . . ?
N5 C26 C27 C28 179.5(6) . . . . ?
C25 C26 C27 C28 -2.2(10) . . . . ?
C32 N6 C27 C26 0.9(5) . . . . ?
C31 N6 C27 C26 -179.6(4) . . . . ?
C32 N6 C27 C28 -179.2(4) . . . . ?
C31 N6 C27 C28 0.2(7) . . . . ?
C29 C28 C27 C26 179.3(6) . . . . ?
C29 C28 C27 N6 -0.4(7) . . . . ?
N2 C6 C7 N3 0.2(5) . . . . ?
C5 C6 C7 N3 -177.9(5) . . . . ?
N2 C6 C7 C8 -179.3(6) . . . . ?
C5 C6 C7 C8 2.6(11) . . . . ?
C11 N3 C7 C6 177.3(5) . . . . ?
C12 N3 C7 C6 0.7(5) . . . . ?
C11 N3 C7 C8 -3.1(7) . . . . ?
C12 N3 C7 C8 -179.7(5) . . . . ?
C1 N1 C5 C4 -1.8(7) . . . . ?
Cu1 N1 C5 C4 -179.1(4) . . . . ?
C1 N1 C5 C6 178.2(4) . . . . ?
Cu1 N1 C5 C6 0.9(5) . . . . ?
N2 C6 C5 N1 3.7(6) . . . . ?
C7 C6 C5 N1 -178.3(5) . . . . ?
N2 C6 C5 C4 -176.3(5) . . . . ?
C7 C6 C5 C4 1.7(9) . . . . ?
N4 C25 C24 C23 -0.1(7) . . . . ?
C26 C25 C24 C23 -178.3(5) . . . . ?
C6 N2 C12 N3 1.5(5) . . . . ?
Cu1 N2 C12 N3 -173.3(4) . . . . ?
C6 N2 C12 C13 -175.7(5) . . . . ?
Cu1 N2 C12 C13 9.5(9) . . . . ?
C11 N3 C12 N2 -177.7(5) . . . . ?
C7 N3 C12 N2 -1.4(5) . . . . ?
C11 N3 C12 C13 -0.5(8) . . . . ?
C7 N3 C12 C13 175.8(5) . . . . ?
C25 C24 C23 C22 0.1(8) . . . . ?
C24 C23 C22 C21 -0.1(8) . . . . ?
C17 C18 C13 C14 1.4(8) . . . . ?
C17 C18 C13 C12 -175.6(5) . . . . ?
N2 C12 C13 C18 52.5(7) . . . . ?
N3 C12 C13 C18 -124.2(5) . . . . ?
N2 C12 C13 C14 -124.5(6) . . . . ?
N3 C12 C13 C14 58.8(7) . . . . ?
C40 O4 C36 C37 -5.7(10) . . . . ?
C40 O4 C36 C35 173.3(7) . . . . ?
C38 C37 C36 O4 178.9(6) . . . . ?
C38 C37 C36 C35 -0.1(10) . . . . ?
C35 C34 C33 C38 -1.8(8) . . . . ?
C35 C34 C33 C32 177.3(5) . . . . ?
N5 C32 C33 C38 60.8(8) . . . . ?
N6 C32 C33 C38 -116.7(6) . . . . ?
N5 C32 C33 C34 -118.2(6) . . . . ?
N6 C32 C33 C34 64.3(7) . . . . ?
C25 N4 C21 C22 -0.1(7) . . . . ?
Cu1 N4 C21 C22 177.4(4) . . . . ?
C23 C22 C21 N4 0.1(7) . . . . ?
C18 C13 C14 C15 -0.1(8) . . . . ?
C12 C13 C14 C15 176.9(5) . . . . ?
C5 N1 C1 C2 1.2(8) . . . . ?
Cu1 N1 C1 C2 178.2(4) . . . . ?
C39 O3 C35 C34 4.8(9) . . . . ?
C39 O3 C35 C36 -175.0(6) . . . . ?
C33 C34 C35 O3 -177.6(5) . . . . ?
C33 C34 C35 C36 2.2(8) . . . . ?
O4 C36 C35 O3 -0.5(8) . . . . ?
C37 C36 C35 O3 178.6(6) . . . . ?
O4 C36 C35 C34 179.7(5) . . . . ?
C37 C36 C35 C34 -1.2(9) . . . . ?
C32 N6 C31 C30 179.4(5) . . . . ?
C27 N6 C31 C30 0.1(7) . . . . ?
C19 O1 C15 C14 -4.9(11) . . . . ?
C19 O1 C15 C16 176.1(7) . . . . ?
C13 C14 C15 O1 -180.0(6) . . . . ?
C13 C14 C15 C16 -1.1(9) . . . . ?
N1 C1 C2 C3 0.7(8) . . . . ?
C6 C7 C8 C9 -179.3(6) . . . . ?
N3 C7 C8 C9 1.3(8) . . . . ?
N1 C5 C4 C3 0.7(8) . . . . ?
C6 C5 C4 C3 -179.4(5) . . . . ?
C34 C33 C38 C37 0.4(9) . . . . ?
C32 C33 C38 C37 -178.6(6) . . . . ?
C36 C37 C38 C33 0.5(10) . . . . ?
C20 O2 C16 C17 -88.4(10) . . . . ?
C20 O2 C16 C15 95.6(9) . . . . ?
O1 C15 C16 C17 179.9(5) . . . . ?
C14 C15 C16 C17 0.9(9) . . . . ?
O1 C15 C16 O2 -4.1(8) . . . . ?
C14 C15 C16 O2 176.8(5) . . . . ?
C27 C28 C29 C30 0.3(8) . . . . ?
C12 N3 C11 C10 178.4(5) . . . . ?
C7 N3 C11 C10 2.5(8) . . . . ?
O2 C16 C17 C18 -175.4(5) . . . . ?
C15 C16 C17 C18 0.5(9) . . . . ?
C13 C18 C17 C16 -1.6(8) . . . . ?
N3 C11 C10 C9 -0.1(9) . . . . ?
N6 C31 C30 C29 -0.1(8) . . . . ?
C28 C29 C30 C31 0.0(9) . . . . ?
C5 C4 C3 C2 1.2(9) . . . . ?
C1 C2 C3 C4 -1.9(9) . . . . ?
O6 S1 C41 F1 56.2(6) . . . . ?
O8 S1 C41 F1 177.9(5) . . . . ?
O7 S1 C41 F1 -64.2(6) . . . . ?
O6 S1 C41 F3 -179.8(5) . . . . ?
O8 S1 C41 F3 -58.1(6) . . . . ?
O7 S1 C41 F3 59.8(6) . . . . ?
O6 S1 C41 F2 -61.6(6) . . . . ?
O8 S1 C41 F2 60.1(6) . . . . ?
O7 S1 C41 F2 178.0(5) . . . . ?
C7 C8 C9 C10 1.0(9) . . . . ?
C11 C10 C9 C8 -1.6(9) . . . . ?
O10 S2 C42 F5 170.3(14) . . . . ?
O9 S2 C42 F5 -57(2) . . . . ?
O11 S2 C42 F5 62.0(17) . . . . ?
O10 S2 C42 F6 30(3) . . . . ?
O9 S2 C42 F6 162(2) . . . . ?
O11 S2 C42 F6 -79(3) . . . . ?
O10 S2 C42 F4 -78.2(13) . . . . ?
O9 S2 C42 F4 54.0(18) . . . . ?
O11 S2 C42 F4 173.5(14) . . . . ?

_refine_diff_density_max         0.789
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.068

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1833675'
_audit_update_record             
;
2018-03-30 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H34 Cu F6 N6 O10 S2'
_chemical_formula_weight         1012.40

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4660(8)
_cell_length_b                   11.5674(8)
_cell_length_c                   17.1754(11)
_cell_angle_alpha                88.282(5)
_cell_angle_beta                 71.269(6)
_cell_angle_gamma                81.010(6)
_cell_volume                     2130.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9586
_cell_measurement_theta_min      3.026
_cell_measurement_theta_max      29.002

_exptl_crystal_description       cube
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_F_000             1034
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_exptl_absorpt_coefficient_mu    0.703
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14752
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.026
_diffrn_reflns_theta_max         29.002
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             9586
_reflns_number_gt                6919
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1177P)²+1.4032P] 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         9586
_refine_ls_number_parameters     597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.2115
_refine_ls_wR_factor_gt          0.1865
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.69575(4) 0.28599(4) 0.75945(2) 0.03560(16) Uani 1 1 d . . . . .
S4 S 0.52002(10) 0.07616(10) 0.78364(6) 0.0477(3) Uani 1 1 d . . . . .
O3 O 0.5334(3) 0.1976(3) 0.78825(18) 0.0500(7) Uani 1 1 d . . . . .
N2 N 0.8657(3) 0.2074(3) 0.68384(18) 0.0360(7) Uani 1 1 d . . . . .
N5 N 0.6787(3) 0.4518(3) 0.80468(17) 0.0341(6) Uani 1 1 d . . . . .
N4 N 0.7031(3) 0.2456(3) 0.87078(18) 0.0349(6) Uani 1 1 d . . . . .
N6 N 0.6466(3) 0.6334(3) 0.84923(19) 0.0376(7) Uani 1 1 d . . . . .
N1 N 0.6695(3) 0.3184(3) 0.65287(18) 0.0374(7) Uani 1 1 d . . . . .
N3 N 1.0490(3) 0.1164(3) 0.6096(2) 0.0430(8) Uani 1 1 d . . . . .
F2 F 0.3335(3) 0.1512(4) 0.7304(3) 0.0943(11) Uani 1 1 d . . . . .
O5 O 0.4373(4) 0.0360(3) 0.8567(2) 0.0793(12) Uani 1 1 d . . . . .
O4 O 0.6350(3) -0.0001(3) 0.7474(2) 0.0725(10) Uani 1 1 d . . . . .
O1 O 1.1012(4) 0.1061(4) 0.9765(2) 0.0805(12) Uani 1 1 d . . . . .
F9 F 0.5090(4) 0.1074(4) 0.63529(19) 0.0941(11) Uani 1 1 d . . . . .
C25 C 0.6686(3) 0.4501(3) 0.8869(2) 0.0376(8) Uani 1 1 d . . . . .
C24 C 0.6829(3) 0.3357(3) 0.9235(2) 0.0351(8) Uani 1 1 d . . . . .
C6 C 0.8699(4) 0.2118(3) 0.6028(2) 0.0387(8) Uani 1 1 d . . . . .
C12 C 0.9731(3) 0.1511(3) 0.6880(2) 0.0390(8) Uani 1 1 d . . . . .
O2 O 0.7265(5) 0.6894(4) 0.4557(2) 0.0819(12) Uani 1 1 d . . . . .
C14 C 0.9883(4) 0.2356(3) 0.8121(2) 0.0402(8) Uani 1 1 d . . . . .
H30 H 0.9542 0.3074 0.7967 0.048 Uiso 1 1 calc R U . . .
F8 F 0.4078(4) -0.0270(4) 0.7025(3) 0.1133(14) Uani 1 1 d . . . . .
C31 C 0.6666(3) 0.5618(3) 0.7820(2) 0.0365(8) Uani 1 1 d . . . . .
C13 C 1.0091(3) 0.1379(3) 0.7622(3) 0.0405(8) Uani 1 1 d . . . . .
C32 C 0.6839(4) 0.6005(3) 0.6977(2) 0.0401(8) Uani 1 1 d . . . . .
C26 C 0.6479(3) 0.5629(3) 0.9165(2) 0.0373(8) Uani 1 1 d . . . . .
C21 C 0.7179(4) 0.1119(4) 0.9760(3) 0.0492(10) Uani 1 1 d . . . . .
H64 H 0.7304 0.0350 0.9927 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7616(4) 0.2708(3) 0.5849(2) 0.0390(8) Uani 1 1 d . . . . .
C23 C 0.6809(4) 0.3162(4) 1.0041(2) 0.0439(9) Uani 1 1 d . . . . .
H62 H 0.6682 0.3790 1.0400 0.053 Uiso 1 1 calc R U . . .
C37 C 0.7856(4) 0.5461(4) 0.6354(3) 0.0470(9) Uani 1 1 d . . . . .
H53 H 0.8431 0.4897 0.6486 0.056 Uiso 1 1 calc R U . . .
C20 C 0.7191(4) 0.1359(3) 0.8970(2) 0.0411(8) Uani 1 1 d . . . . .
H65 H 0.7315 0.0739 0.8605 0.049 Uiso 1 1 calc R U . . .
C7 C 0.9859(4) 0.1551(3) 0.5545(2) 0.0437(9) Uani 1 1 d . . . . .
C27 C 0.6301(4) 0.6202(4) 0.9926(3) 0.0456(9) Uani 1 1 d . . . . .
H49 H 0.6291 0.5763 1.0390 0.055 Uiso 1 1 calc R U . . .
C15 C 1.0171(4) 0.2290(4) 0.8847(3) 0.0475(10) Uani 1 1 d . . . . .
H31 H 1.0017 0.2954 0.9179 0.057 Uiso 1 1 calc R U . . .
C33 C 0.5998(4) 0.6869(4) 0.6770(3) 0.0495(10) Uani 1 1 d . . . . .
H57 H 0.5318 0.7262 0.7179 0.059 Uiso 1 1 calc R U . . .
C22 C 0.6978(4) 0.2038(4) 1.0301(3) 0.0502(10) Uani 1 1 d . . . . .
H63 H 0.6956 0.1895 1.0841 0.060 Uiso 1 1 calc R U . . .
C30 C 0.6309(4) 0.7549(4) 0.8547(3) 0.0483(10) Uani 1 1 d . . . . .
H46 H 0.6312 0.7999 0.8089 0.058 Uiso 1 1 calc R U . . .
C28 C 0.6148(4) 0.7373(4) 0.9973(3) 0.0562(12) Uani 1 1 d . . . . .
H48 H 0.6036 0.7744 1.0471 0.067 Uiso 1 1 calc R U . . .
C29 C 0.6156(4) 0.8060(4) 0.9265(3) 0.0556(11) Uani 1 1 d . . . . .
H47 H 0.6052 0.8872 0.9307 0.067 Uiso 1 1 calc R U . . .
C11 C 1.1700(4) 0.0574(4) 0.5841(3) 0.0576(12) Uani 1 1 d . . . . .
H23 H 1.2109 0.0325 0.6218 0.069 Uiso 1 1 calc R U . . .
C4 C 0.7462(5) 0.2824(4) 0.5079(2) 0.0517(11) Uani 1 1 d . . . . .
H39 H 0.8095 0.2501 0.4614 0.062 Uiso 1 1 calc R U . . .
C36 C 0.8041(5) 0.5738(4) 0.5534(3) 0.0545(11) Uani 1 1 d . . . . .
H54 H 0.8733 0.5364 0.5123 0.065 Uiso 1 1 calc R U . . .
C8 C 1.0480(5) 0.1325(4) 0.4689(3) 0.0581(12) Uani 1 1 d . . . . .
H26 H 1.0085 0.1570 0.4303 0.070 Uiso 1 1 calc R U . . .
C18 C 1.0620(4) 0.0311(4) 0.7858(3) 0.0517(10) Uani 1 1 d . . . . .
H34 H 1.0774 -0.0355 0.7529 0.062 Uiso 1 1 calc R U . . .
C1 C 0.5631(4) 0.3768(4) 0.6453(3) 0.0442(9) Uani 1 1 d . . . . .
H42 H 0.5008 0.4094 0.6922 0.053 Uiso 1 1 calc R U . . .
C3 C 0.6371(5) 0.3417(4) 0.5010(3) 0.0564(12) Uani 1 1 d . . . . .
H40 H 0.6259 0.3496 0.4497 0.068 Uiso 1 1 calc R U . . .
C34 C 0.6184(5) 0.7137(4) 0.5950(3) 0.0598(12) Uani 1 1 d . . . . .
H56 H 0.5619 0.7708 0.5814 0.072 Uiso 1 1 calc R U . . .
C10 C 1.2268(5) 0.0373(5) 0.5023(4) 0.0705(16) Uani 1 1 d . . . . .
H24 H 1.3081 -0.0022 0.4838 0.085 Uiso 1 1 calc R U . . .
C17 C 1.0909(4) 0.0244(5) 0.8569(3) 0.0632(13) Uani 1 1 d . . . . .
H33 H 1.1260 -0.0472 0.8720 0.076 Uiso 1 1 calc R U . . .
C16 C 1.0690(4) 0.1223(5) 0.9069(3) 0.0551(11) Uani 1 1 d . . . . .
C2 C 0.5433(5) 0.3900(4) 0.5705(3) 0.0565(11) Uani 1 1 d . . . . .
H41 H 0.4686 0.4304 0.5666 0.068 Uiso 1 1 calc R U . . .
C35 C 0.7187(5) 0.6574(4) 0.5334(3) 0.0556(12) Uani 1 1 d . . . . .
C39 C 0.4386(5) 0.0778(5) 0.7084(3) 0.0637(13) Uani 1 1 d . . . . .
C9 C 1.1668(5) 0.0740(5) 0.4450(3) 0.0661(15) Uani 1 1 d . . . . .
H25 H 1.2087 0.0582 0.3894 0.079 Uiso 1 1 calc R U . . .
C19 C 1.0741(6) 0.2034(7) 1.0309(4) 0.0872(19) Uani 1 1 d . . . . .
H36A H 1.1012 0.1807 1.0773 0.131 Uiso 1 1 calc R U . . .
H36B H 0.9858 0.2302 1.0495 0.131 Uiso 1 1 calc R U . . .
H36C H 1.1167 0.2654 1.0028 0.131 Uiso 1 1 calc R U . . .
C38 C 0.8219(8) 0.6280(7) 0.3886(3) 0.095(2) Uani 1 1 d . . . . .
H59A H 0.8154 0.6605 0.3378 0.143 Uiso 1 1 calc R U . . .
H59B H 0.8128 0.5468 0.3899 0.143 Uiso 1 1 calc R U . . .
H59C H 0.9020 0.6353 0.3928 0.143 Uiso 1 1 calc R U . . .
S2 S 0.27201(14) 0.60473(14) 0.78322(8) 0.0686(4) Uani 1 1 d . . . . .
O22 O 0.1966(4) 0.7151(4) 0.8077(3) 0.0866(12) Uani 1 1 d . . . . .
O23 O 0.3748(4) 0.5781(5) 0.8133(3) 0.0968(15) Uani 1 1 d . . . . .
O24 O 0.2986(5) 0.5721(5) 0.6967(3) 0.0970(15) Uani 1 1 d . . . . .
F4 F 0.1398(5) 0.5171(5) 0.9182(3) 0.1400(19) Uani 1 1 d . . . . .
F5 F 0.0708(5) 0.5084(5) 0.8163(4) 0.144(2) Uani 1 1 d . . . . .
F6 F 0.2332(6) 0.3932(4) 0.8224(4) 0.150(2) Uani 1 1 d . . . . .
C40 C 0.1761(7) 0.4985(7) 0.8362(5) 0.0889(19) Uani 1 1 d . . . . .
O77 O 0.9422(5) 0.2295(7) 0.3148(3) 0.1195(19) Uani 1 1 d . . . . .
H77 H 0.9030 0.2028 0.2891 0.179 Uiso 1 1 calc R U . . .
C77 C 1.0588(8) 0.2471(11) 0.2609(6) 0.141(4) Uani 1 1 d . . . . .
H77A H 1.0807 0.3175 0.2767 0.212 Uiso 1 1 calc R U . . .
H77B H 1.0549 0.2541 0.2059 0.212 Uiso 1 1 calc R U . . .
H77C H 1.1205 0.1818 0.2630 0.212 Uiso 1 1 calc R U . . .
O1W O 0.8064(15) 0.3148(13) 0.2774(6) 0.246(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.964(3) . ?
Cu1 N4 1.980(3) . ?
Cu1 N5 2.048(3) . ?
Cu1 N2 2.050(3) . ?
Cu1 O3 2.174(3) . ?
S4 O5 1.424(3) . ?
S4 O4 1.430(4) . ?
S4 O3 1.444(3) . ?
S4 C39 1.819(5) . ?
N2 C12 1.322(5) . ?
N2 C6 1.377(5) . ?
N5 C31 1.320(5) . ?
N5 C25 1.380(4) . ?
N4 C20 1.339(5) . ?
N4 C24 1.344(5) . ?
N6 C31 1.379(5) . ?
N6 C30 1.391(5) . ?
N6 C26 1.397(5) . ?
N1 C1 1.342(5) . ?
N1 C5 1.359(5) . ?
N3 C12 1.380(5) . ?
N3 C11 1.383(5) . ?
N3 C7 1.390(6) . ?
F2 C39 1.312(6) . ?
O1 C16 1.358(6) . ?
O1 C19 1.416(8) . ?
F9 C39 1.325(6) . ?
C25 C26 1.372(5) . ?
C25 C24 1.456(5) . ?
C24 C23 1.389(5) . ?
C6 C7 1.392(5) . ?
C6 C5 1.439(6) . ?
C12 C13 1.457(6) . ?
O2 C35 1.354(5) . ?
O2 C38 1.423(8) . ?
C14 C13 1.383(5) . ?
C14 C15 1.385(6) . ?
C14 H30 0.9300 . ?
F8 C39 1.330(6) . ?
C31 C32 1.462(5) . ?
C13 C18 1.397(6) . ?
C32 C37 1.382(6) . ?
C32 C33 1.398(6) . ?
C26 C27 1.424(5) . ?
C21 C20 1.373(5) . ?
C21 C22 1.375(6) . ?
C21 H64 0.9300 . ?
C5 C4 1.389(5) . ?
C23 C22 1.368(6) . ?
C23 H62 0.9300 . ?
C37 C36 1.391(6) . ?
C37 H53 0.9300 . ?
C20 H65 0.9300 . ?
C7 C8 1.425(6) . ?
C27 C28 1.341(6) . ?
C27 H49 0.9300 . ?
C15 C16 1.383(6) . ?
C15 H31 0.9300 . ?
C33 C34 1.389(6) . ?
C33 H57 0.9300 . ?
C22 H63 0.9300 . ?
C30 C29 1.331(6) . ?
C30 H46 0.9300 . ?
C28 C29 1.430(7) . ?
C28 H48 0.9300 . ?
C29 H47 0.9300 . ?
C11 C10 1.356(7) . ?
C11 H23 0.9300 . ?
C4 C3 1.367(7) . ?
C4 H39 0.9300 . ?
C36 C35 1.382(7) . ?
C36 H54 0.9300 . ?
C8 C9 1.360(8) . ?
C8 H26 0.9300 . ?
C18 C17 1.361(7) . ?
C18 H34 0.9300 . ?
C1 C2 1.375(6) . ?
C1 H42 0.9300 . ?
C3 C2 1.387(7) . ?
C3 H40 0.9300 . ?
C34 C35 1.375(7) . ?
C34 H56 0.9300 . ?
C10 C9 1.392(8) . ?
C10 H24 0.9300 . ?
C17 C16 1.385(7) . ?
C17 H33 0.9300 . ?
C2 H41 0.9300 . ?
C9 H25 0.9300 . ?
C19 H36A 0.9600 . ?
C19 H36B 0.9600 . ?
C19 H36C 0.9600 . ?
C38 H59A 0.9600 . ?
C38 H59B 0.9600 . ?
C38 H59C 0.9600 . ?
S2 O22 1.417(4) . ?
S2 O23 1.422(5) . ?
S2 O24 1.467(4) . ?
S2 O1W 1.744(14) 2_666 ?
S2 C40 1.806(7) . ?
O22 O1W 1.524(10) 2_666 ?
O24 O1W 1.600(17) 2_666 ?
F4 C40 1.347(8) . ?
F5 C40 1.345(8) . ?
F6 C40 1.279(9) . ?
O77 C77 1.402(9) . ?
O77 H77 0.8200 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
O1W O22 1.524(10) 2_666 ?
O1W O24 1.600(17) 2_666 ?
O1W S2 1.744(14) 2_666 ?

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
N1 Cu1 N4 173.11(13) . . ?
N1 Cu1 N5 101.51(12) . . ?
N4 Cu1 N5 81.31(12) . . ?
N1 Cu1 N2 81.12(13) . . ?
N4 Cu1 N2 103.10(12) . . ?
N5 Cu1 N2 119.21(12) . . ?
N1 Cu1 O3 85.72(12) . . ?
N4 Cu1 O3 87.43(12) . . ?
N5 Cu1 O3 120.06(12) . . ?
N2 Cu1 O3 120.70(12) . . ?
O5 S4 O4 115.9(3) . . ?
O5 S4 O3 113.8(2) . . ?
O4 S4 O3 114.1(2) . . ?
O5 S4 C39 104.4(3) . . ?
O4 S4 C39 104.2(2) . . ?
O3 S4 C39 102.4(2) . . ?
S4 O3 Cu1 132.5(2) . . ?
C12 N2 C6 109.0(3) . . ?
C12 N2 Cu1 140.1(3) . . ?
C6 N2 Cu1 110.9(2) . . ?
C31 N5 C25 108.5(3) . . ?
C31 N5 Cu1 140.4(3) . . ?
C25 N5 Cu1 111.0(2) . . ?
C20 N4 C24 119.4(3) . . ?
C20 N4 Cu1 124.1(3) . . ?
C24 N4 Cu1 116.4(2) . . ?
C31 N6 C30 129.4(3) . . ?
C31 N6 C26 108.4(3) . . ?
C30 N6 C26 122.2(3) . . ?
C1 N1 C5 119.6(3) . . ?
C1 N1 Cu1 123.3(3) . . ?
C5 N1 Cu1 117.0(3) . . ?
C12 N3 C11 129.0(4) . . ?
C12 N3 C7 108.7(3) . . ?
C11 N3 C7 122.3(4) . . ?
C16 O1 C19 117.6(4) . . ?
C26 C25 N5 109.2(3) . . ?
C26 C25 C24 133.7(3) . . ?
N5 C25 C24 117.0(3) . . ?
N4 C24 C23 120.8(3) . . ?
N4 C24 C25 113.8(3) . . ?
C23 C24 C25 125.4(3) . . ?
N2 C6 C7 108.6(4) . . ?
N2 C6 C5 117.7(3) . . ?
C7 C6 C5 133.8(4) . . ?
N2 C12 N3 108.6(3) . . ?
N2 C12 C13 125.4(3) . . ?
N3 C12 C13 125.7(4) . . ?
C35 O2 C38 119.2(5) . . ?
C13 C14 C15 121.5(4) . . ?
C13 C14 H30 119.2 . . ?
C15 C14 H30 119.2 . . ?
N5 C31 N6 108.7(3) . . ?
N5 C31 C32 125.3(3) . . ?
N6 C31 C32 125.7(3) . . ?
C14 C13 C18 118.5(4) . . ?
C14 C13 C12 118.3(4) . . ?
C18 C13 C12 123.2(4) . . ?
C37 C32 C33 118.5(4) . . ?
C37 C32 C31 118.5(4) . . ?
C33 C32 C31 122.9(4) . . ?
C25 C26 N6 105.2(3) . . ?
C25 C26 C27 137.4(4) . . ?
N6 C26 C27 117.4(4) . . ?
C20 C21 C22 118.7(4) . . ?
C20 C21 H64 120.6 . . ?
C22 C21 H64 120.6 . . ?
N1 C5 C4 120.4(4) . . ?
N1 C5 C6 113.0(3) . . ?
C4 C5 C6 126.5(4) . . ?
C22 C23 C24 119.3(4) . . ?
C22 C23 H62 120.3 . . ?
C24 C23 H62 120.3 . . ?
C32 C37 C36 121.6(4) . . ?
C32 C37 H53 119.2 . . ?
C36 C37 H53 119.2 . . ?
N4 C20 C21 122.1(4) . . ?
N4 C20 H65 118.9 . . ?
C21 C20 H65 118.9 . . ?
N3 C7 C6 105.2(3) . . ?
N3 C7 C8 118.7(4) . . ?
C6 C7 C8 136.1(5) . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H49 120.0 . . ?
C26 C27 H49 120.0 . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 H31 120.5 . . ?
C14 C15 H31 120.5 . . ?
C34 C33 C32 119.6(4) . . ?
C34 C33 H57 120.2 . . ?
C32 C33 H57 120.2 . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H63 120.2 . . ?
C21 C22 H63 120.2 . . ?
C29 C30 N6 119.1(4) . . ?
C29 C30 H46 120.5 . . ?
N6 C30 H46 120.5 . . ?
C27 C28 C29 120.7(4) . . ?
C27 C28 H48 119.7 . . ?
C29 C28 H48 119.7 . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H47 119.6 . . ?
C28 C29 H47 119.6 . . ?
C10 C11 N3 117.7(5) . . ?
C10 C11 H23 121.2 . . ?
N3 C11 H23 121.2 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H39 120.3 . . ?
C5 C4 H39 120.3 . . ?
C35 C36 C37 119.4(4) . . ?
C35 C36 H54 120.3 . . ?
C37 C36 H54 120.3 . . ?
C9 C8 C7 118.2(5) . . ?
C9 C8 H26 120.9 . . ?
C7 C8 H26 120.9 . . ?
C17 C18 C13 120.1(4) . . ?
C17 C18 H34 119.9 . . ?
C13 C18 H34 119.9 . . ?
N1 C1 C2 122.1(4) . . ?
N1 C1 H42 118.9 . . ?
C2 C1 H42 118.9 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H40 120.0 . . ?
C2 C3 H40 120.0 . . ?
C35 C34 C33 121.3(4) . . ?
C35 C34 H56 119.4 . . ?
C33 C34 H56 119.4 . . ?
C11 C10 C9 121.9(5) . . ?
C11 C10 H24 119.1 . . ?
C9 C10 H24 119.1 . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H33 119.5 . . ?
C16 C17 H33 119.5 . . ?
O1 C16 C15 123.8(5) . . ?
O1 C16 C17 116.4(5) . . ?
C15 C16 C17 119.8(4) . . ?
C1 C2 C3 118.4(4) . . ?
C1 C2 H41 120.8 . . ?
C3 C2 H41 120.8 . . ?
O2 C35 C34 116.2(5) . . ?
O2 C35 C36 124.2(5) . . ?
C34 C35 C36 119.6(4) . . ?
F2 C39 F9 108.7(5) . . ?
F2 C39 F8 106.0(4) . . ?
F9 C39 F8 109.3(5) . . ?
F2 C39 S4 111.6(4) . . ?
F9 C39 S4 110.8(4) . . ?
F8 C39 S4 110.3(4) . . ?
C8 C9 C10 121.3(5) . . ?
C8 C9 H25 119.4 . . ?
C10 C9 H25 119.4 . . ?
O1 C19 H36A 109.5 . . ?
O1 C19 H36B 109.5 . . ?
H36A C19 H36B 109.5 . . ?
O1 C19 H36C 109.5 . . ?
H36A C19 H36C 109.5 . . ?
H36B C19 H36C 109.5 . . ?
O2 C38 H59A 109.5 . . ?
O2 C38 H59B 109.5 . . ?
H59A C38 H59B 109.5 . . ?
O2 C38 H59C 109.5 . . ?
H59A C38 H59C 109.5 . . ?
H59B C38 H59C 109.5 . . ?
O22 S2 O23 116.1(3) . . ?
O22 S2 O24 114.7(3) . . ?
O23 S2 O24 115.0(3) . . ?
O22 S2 O1W 56.5(5) . 2_666 ?
O23 S2 O1W 152.1(4) . 2_666 ?
O24 S2 O1W 59.0(5) . 2_666 ?
O22 S2 C40 105.2(3) . . ?
O23 S2 C40 100.9(3) . . ?
O24 S2 C40 102.2(3) . . ?
O1W S2 C40 107.0(5) 2_666 . ?
S2 O22 O1W 72.6(7) . 2_666 ?
S2 O24 O1W 69.2(4) . 2_666 ?
F6 C40 F5 109.5(7) . . ?
F6 C40 F4 106.7(7) . . ?
F5 C40 F4 106.0(6) . . ?
F6 C40 S2 112.8(5) . . ?
F5 C40 S2 111.0(5) . . ?
F4 C40 S2 110.5(5) . . ?
C77 O77 H77 109.5 . . ?
O77 C77 H77A 109.5 . . ?
O77 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O77 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O22 O1W O24 101.9(9) 2_666 2_666 ?
O22 O1W S2 50.8(4) 2_666 2_666 ?
O24 O1W S2 51.8(5) 2_666 2_666 ?

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
O5 S4 O3 Cu1 130.5(3) . . . . ?
O4 S4 O3 Cu1 -5.5(3) . . . . ?
C39 S4 O3 Cu1 -117.4(3) . . . . ?
C31 N5 C25 C26 0.8(4) . . . . ?
Cu1 N5 C25 C26 -175.4(2) . . . . ?
C31 N5 C25 C24 -178.4(3) . . . . ?
Cu1 N5 C25 C24 5.4(4) . . . . ?
C20 N4 C24 C23 1.3(5) . . . . ?
Cu1 N4 C24 C23 177.3(3) . . . . ?
C20 N4 C24 C25 179.3(3) . . . . ?
Cu1 N4 C24 C25 -4.7(4) . . . . ?
C26 C25 C24 N4 -179.6(4) . . . . ?
N5 C25 C24 N4 -0.7(5) . . . . ?
C26 C25 C24 C23 -1.7(7) . . . . ?
N5 C25 C24 C23 177.2(3) . . . . ?
C12 N2 C6 C7 0.1(4) . . . . ?
Cu1 N2 C6 C7 -178.7(2) . . . . ?
C12 N2 C6 C5 -179.5(3) . . . . ?
Cu1 N2 C6 C5 1.8(4) . . . . ?
C6 N2 C12 N3 -0.8(4) . . . . ?
Cu1 N2 C12 N3 177.5(3) . . . . ?
C6 N2 C12 C13 173.9(4) . . . . ?
Cu1 N2 C12 C13 -7.8(6) . . . . ?
C11 N3 C12 N2 178.5(4) . . . . ?
C7 N3 C12 N2 1.1(4) . . . . ?
C11 N3 C12 C13 3.8(6) . . . . ?
C7 N3 C12 C13 -173.5(3) . . . . ?
C25 N5 C31 N6 -0.9(4) . . . . ?
Cu1 N5 C31 N6 173.6(3) . . . . ?
C25 N5 C31 C32 173.6(4) . . . . ?
Cu1 N5 C31 C32 -12.0(7) . . . . ?
C30 N6 C31 N5 178.7(4) . . . . ?
C26 N6 C31 N5 0.6(4) . . . . ?
C30 N6 C31 C32 4.3(6) . . . . ?
C26 N6 C31 C32 -173.8(4) . . . . ?
C15 C14 C13 C18 -0.9(6) . . . . ?
C15 C14 C13 C12 178.2(4) . . . . ?
N2 C12 C13 C14 -46.1(5) . . . . ?
N3 C12 C13 C14 127.7(4) . . . . ?
N2 C12 C13 C18 132.9(4) . . . . ?
N3 C12 C13 C18 -53.3(6) . . . . ?
N5 C31 C32 C37 -44.4(6) . . . . ?
N6 C31 C32 C37 129.1(4) . . . . ?
N5 C31 C32 C33 133.1(4) . . . . ?
N6 C31 C32 C33 -53.4(6) . . . . ?
N5 C25 C26 N6 -0.4(4) . . . . ?
C24 C25 C26 N6 178.6(4) . . . . ?
N5 C25 C26 C27 -179.7(4) . . . . ?
C24 C25 C26 C27 -0.7(8) . . . . ?
C31 N6 C26 C25 -0.1(4) . . . . ?
C30 N6 C26 C25 -178.3(3) . . . . ?
C31 N6 C26 C27 179.4(3) . . . . ?
C30 N6 C26 C27 1.1(5) . . . . ?
C1 N1 C5 C4 0.0(5) . . . . ?
Cu1 N1 C5 C4 175.2(3) . . . . ?
C1 N1 C5 C6 179.6(3) . . . . ?
Cu1 N1 C5 C6 -5.2(4) . . . . ?
N2 C6 C5 N1 2.1(5) . . . . ?
C7 C6 C5 N1 -177.3(4) . . . . ?
N2 C6 C5 C4 -178.4(4) . . . . ?
C7 C6 C5 C4 2.2(7) . . . . ?
N4 C24 C23 C22 -1.1(6) . . . . ?
C25 C24 C23 C22 -178.8(4) . . . . ?
C33 C32 C37 C36 -1.3(6) . . . . ?
C31 C32 C37 C36 176.3(4) . . . . ?
C24 N4 C20 C21 -1.2(6) . . . . ?
Cu1 N4 C20 C21 -176.9(3) . . . . ?
C22 C21 C20 N4 0.9(6) . . . . ?
C12 N3 C7 C6 -1.0(4) . . . . ?
C11 N3 C7 C6 -178.6(4) . . . . ?
C12 N3 C7 C8 178.0(3) . . . . ?
C11 N3 C7 C8 0.4(6) . . . . ?
N2 C6 C7 N3 0.6(4) . . . . ?
C5 C6 C7 N3 -180.0(4) . . . . ?
N2 C6 C7 C8 -178.2(4) . . . . ?
C5 C6 C7 C8 1.2(8) . . . . ?
C25 C26 C27 C28 178.2(4) . . . . ?
N6 C26 C27 C28 -1.0(6) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C37 C32 C33 C34 1.6(6) . . . . ?
C31 C32 C33 C34 -175.9(4) . . . . ?
C24 C23 C22 C21 0.8(6) . . . . ?
C20 C21 C22 C23 -0.7(6) . . . . ?
C31 N6 C30 C29 -178.4(4) . . . . ?
C26 N6 C30 C29 -0.6(6) . . . . ?
C26 C27 C28 C29 0.3(6) . . . . ?
N6 C30 C29 C28 -0.1(7) . . . . ?
C27 C28 C29 C30 0.3(7) . . . . ?
C12 N3 C11 C10 -177.4(4) . . . . ?
C7 N3 C11 C10 -0.3(6) . . . . ?
N1 C5 C4 C3 -0.3(6) . . . . ?
C6 C5 C4 C3 -179.8(4) . . . . ?
C32 C37 C36 C35 -0.2(7) . . . . ?
N3 C7 C8 C9 -0.2(6) . . . . ?
C6 C7 C8 C9 178.5(5) . . . . ?
C14 C13 C18 C17 0.6(6) . . . . ?
C12 C13 C18 C17 -178.5(4) . . . . ?
C5 N1 C1 C2 0.3(6) . . . . ?
Cu1 N1 C1 C2 -174.5(3) . . . . ?
C5 C4 C3 C2 0.2(7) . . . . ?
C32 C33 C34 C35 -0.5(7) . . . . ?
N3 C11 C10 C9 0.0(7) . . . . ?
C13 C18 C17 C16 -0.1(7) . . . . ?
C19 O1 C16 C15 3.2(7) . . . . ?
C19 O1 C16 C17 -176.9(5) . . . . ?
C14 C15 C16 O1 179.7(4) . . . . ?
C14 C15 C16 C17 -0.2(6) . . . . ?
C18 C17 C16 O1 180.0(4) . . . . ?
C18 C17 C16 C15 -0.1(7) . . . . ?
N1 C1 C2 C3 -0.4(7) . . . . ?
C4 C3 C2 C1 0.1(7) . . . . ?
C38 O2 C35 C34 -174.8(5) . . . . ?
C38 O2 C35 C36 5.4(7) . . . . ?
C33 C34 C35 O2 179.1(4) . . . . ?
C33 C34 C35 C36 -1.1(7) . . . . ?
C37 C36 C35 O2 -178.7(4) . . . . ?
C37 C36 C35 C34 1.4(7) . . . . ?
O5 S4 C39 F2 62.4(4) . . . . ?
O4 S4 C39 F2 -175.6(4) . . . . ?
O3 S4 C39 F2 -56.5(4) . . . . ?
O5 S4 C39 F9 -176.3(4) . . . . ?
O4 S4 C39 F9 -54.4(4) . . . . ?
O3 S4 C39 F9 64.8(4) . . . . ?
O5 S4 C39 F8 -55.2(4) . . . . ?
O4 S4 C39 F8 66.8(4) . . . . ?
O3 S4 C39 F8 -174.0(4) . . . . ?
C7 C8 C9 C10 -0.2(7) . . . . ?
C11 C10 C9 C8 0.3(8) . . . . ?
O23 S2 O22 O1W 148.8(5) . . . 2_666 ?
O24 S2 O22 O1W 10.8(6) . . . 2_666 ?
C40 S2 O22 O1W -100.6(5) . . . 2_666 ?
O22 S2 O24 O1W -10.5(5) . . . 2_666 ?
O23 S2 O24 O1W -149.0(5) . . . 2_666 ?
C40 S2 O24 O1W 102.7(5) . . . 2_666 ?
O22 S2 C40 F6 -177.9(6) . . . . ?
O23 S2 C40 F6 -56.8(6) . . . . ?
O24 S2 C40 F6 62.1(7) . . . . ?
O1W S2 C40 F6 123.1(8) 2_666 . . . ?
O22 S2 C40 F5 58.8(6) . . . . ?
O23 S2 C40 F5 179.9(5) . . . . ?
O24 S2 C40 F5 -61.2(6) . . . . ?
O1W S2 C40 F5 -0.2(8) 2_666 . . . ?
O22 S2 C40 F4 -58.6(6) . . . . ?
O23 S2 C40 F4 62.6(6) . . . . ?
O24 S2 C40 F4 -178.6(6) . . . . ?
O1W S2 C40 F4 -117.6(7) 2_666 . . . ?

_refine_diff_density_max         1.031
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.093

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1833677'
_audit_update_record             
;
2018-03-30 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H40 Cu F6 N8 O8 S2'
_chemical_formula_weight         1038.49

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'

_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                   27.6006(14)
_cell_length_b                   15.8879(8)
_cell_length_c                   21.9963(12)
_cell_angle_alpha                90
_cell_angle_beta                 108.440(6)
_cell_angle_gamma                90
_cell_volume                     9150.5(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9333
_cell_measurement_theta_min      3.223
_cell_measurement_theta_max      26.372

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             4264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.39
_exptl_absorpt_coefficient_mu    0.655
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29689
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.223
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_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             9333
_reflns_number_gt                6904
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0867P)²+39.8610P] 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         9333
_refine_ls_number_parameters     619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.2005
_refine_ls_wR_factor_gt          0.1800
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_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 0.50962(2) 0.25812(3) 0.41446(2) 0.03779(17) Uani 1 1 d . . . . .
S1 S 0.67517(5) 0.22055(9) 0.64528(6) 0.0551(3) Uani 1 1 d . . . . .
N5 N 0.52745(12) 0.1381(2) 0.43164(15) 0.0335(7) Uani 1 1 d . . . . .
N6 N 0.44666(12) 0.2068(2) 0.34790(15) 0.0333(7) Uani 1 1 d . . . . .
N2 N 0.57413(13) 0.3058(2) 0.40276(15) 0.0348(7) Uani 1 1 d . . . . .
N1 N 0.49218(13) 0.3793(2) 0.41242(15) 0.0369(8) Uani 1 1 d . . . . .
F3 F 0.61894(13) 0.3186(2) 0.55603(16) 0.0839(11) Uani 1 1 d . . . . .
N7 N 0.36916(12) 0.1634(2) 0.29649(15) 0.0339(7) Uani 1 1 d . . . . .
N3 N 0.65149(13) 0.3463(2) 0.41037(16) 0.0402(8) Uani 1 1 d . . . . .
O1 O 0.49180(17) 0.2554(2) 0.50355(18) 0.0668(10) Uani 1 1 d . . . . .
O3 O 0.72745(14) 0.2248(3) 0.6834(2) 0.0805(13) Uani 1 1 d . . . . .
F1 F 0.67767(19) 0.3820(2) 0.6267(2) 0.1142(16) Uani 1 1 d . . . . .
C25 C 0.48983(15) 0.0833(2) 0.40285(18) 0.0328(8) Uani 1 1 d . . . . .
C26 C 0.44402(15) 0.1228(2) 0.36117(17) 0.0325(8) Uani 1 1 d . . . . .
C27 C 0.39515(16) 0.0934(2) 0.33057(18) 0.0356(9) Uani 1 1 d . . . . .
C6 C 0.57739(16) 0.3902(2) 0.41594(18) 0.0368(9) Uani 1 1 d . . . . .
O2 O 0.66166(19) 0.1532(3) 0.6014(2) 0.0932(15) Uani 1 1 d . . . . .
C38 C 0.42871(16) 0.3563(3) 0.26221(19) 0.0392(9) Uani 1 1 d . . . . .
H27 H 0.4591 0.3285 0.2654 0.047 Uiso 1 1 calc R U . . .
C7 C 0.62639(17) 0.4174(3) 0.42299(19) 0.0402(9) Uani 1 1 d . . . . .
C21 C 0.57185(16) 0.1093(3) 0.47177(19) 0.0407(9) Uani 1 1 d . . . . .
H39 H 0.5972 0.1477 0.4923 0.049 Uiso 1 1 calc R U . . .
C5 C 0.53116(16) 0.4323(2) 0.41728(18) 0.0361(9) Uani 1 1 d . . . . .
C12 C 0.61824(16) 0.2794(3) 0.39853(18) 0.0366(9) Uani 1 1 d . . . . .
C32 C 0.40139(15) 0.2304(2) 0.30808(18) 0.0340(8) Uani 1 1 d . . . . .
N8 N 0.37078(18) 0.5631(3) 0.2122(2) 0.0611(11) Uani 1 1 d . . . . .
F2 F 0.69499(18) 0.3058(3) 0.5560(2) 0.1160(16) Uani 1 1 d . . . . .
C18 C 0.59282(17) 0.1483(3) 0.33753(19) 0.0412(10) Uani 1 1 d . . . . .
H57 H 0.5621 0.1742 0.3153 0.049 Uiso 1 1 calc R U . . .
C33 C 0.39077(15) 0.3139(2) 0.27980(18) 0.0348(9) Uani 1 1 d . . . . .
C28 C 0.36789(17) 0.0183(3) 0.3278(2) 0.0448(10) Uani 1 1 d . . . . .
H22 H 0.3837 -0.0281 0.3517 0.054 Uiso 1 1 calc R U . . .
C1 C 0.44655(18) 0.4096(3) 0.4111(2) 0.0445(10) Uani 1 1 d . . . . .
H55 H 0.4200 0.3722 0.4079 0.053 Uiso 1 1 calc R U . . .
C13 C 0.62961(16) 0.1939(3) 0.38279(19) 0.0395(9) Uani 1 1 d . . . . .
C36 C 0.37728(18) 0.4821(3) 0.23402(19) 0.0435(10) Uani 1 1 d . . . . .
C34 C 0.34536(17) 0.3570(3) 0.2730(2) 0.0443(10) Uani 1 1 d . . . . .
H31 H 0.3191 0.3304 0.2835 0.053 Uiso 1 1 calc R U . . .
C37 C 0.42245(17) 0.4377(3) 0.24044(19) 0.0413(10) Uani 1 1 d . . . . .
H28 H 0.4487 0.4640 0.2297 0.050 Uiso 1 1 calc R U . . .
C22 C 0.58092(18) 0.0254(3) 0.4834(2) 0.0483(11) Uani 1 1 d . . . . .
H38 H 0.6119 0.0068 0.5115 0.058 Uiso 1 1 calc R U . . .
N4 N 0.6547(2) -0.0572(3) 0.3428(3) 0.0731(14) Uani 1 1 d . . . . .
C24 C 0.49737(18) -0.0025(3) 0.4123(2) 0.0449(10) Uani 1 1 d . . . . .
H36 H 0.4717 -0.0403 0.3916 0.054 Uiso 1 1 calc R U . . .
C35 C 0.33907(18) 0.4394(3) 0.2508(2) 0.0472(11) Uani 1 1 d . . . . .
H30 H 0.3085 0.4670 0.2469 0.057 Uiso 1 1 calc R U . . .
O4 O 0.63961(18) 0.2351(4) 0.6792(2) 0.0943(15) Uani 1 1 d . . . . .
C17 C 0.6005(2) 0.0655(3) 0.3245(2) 0.0496(11) Uani 1 1 d . . . . .
H58 H 0.5749 0.0365 0.2939 0.059 Uiso 1 1 calc R U . . .
C29 C 0.31880(19) 0.0134(3) 0.2907(3) 0.0587(13) Uani 1 1 d . . . . .
H23 H 0.3004 -0.0359 0.2898 0.070 Uiso 1 1 calc R U . . .
C30 C 0.29499(18) 0.0831(3) 0.2529(2) 0.0546(12) Uani 1 1 d . . . . .
H24 H 0.2618 0.0776 0.2252 0.065 Uiso 1 1 calc R U . . .
C14 C 0.67541(17) 0.1530(3) 0.4156(2) 0.0471(10) Uani 1 1 d . . . . .
H61 H 0.7007 0.1818 0.4468 0.057 Uiso 1 1 calc R U . . .
C15 C 0.6833(2) 0.0708(3) 0.4020(2) 0.0534(12) Uani 1 1 d . . . . .
H60 H 0.7142 0.0452 0.4237 0.064 Uiso 1 1 calc R U . . .
C31 C 0.31919(16) 0.1565(3) 0.2562(2) 0.0439(10) Uani 1 1 d . . . . .
H25 H 0.3029 0.2023 0.2319 0.053 Uiso 1 1 calc R U . . .
C2 C 0.4380(2) 0.4940(3) 0.4144(2) 0.0535(12) Uani 1 1 d . . . . .
H54 H 0.4060 0.5138 0.4134 0.064 Uiso 1 1 calc R U . . .
C10 C 0.7270(2) 0.4233(4) 0.4245(3) 0.0610(14) Uani 1 1 d . . . . .
H45 H 0.7604 0.4270 0.4237 0.073 Uiso 1 1 calc R U . . .
C11 C 0.70121(17) 0.3501(3) 0.4084(2) 0.0496(11) Uani 1 1 d . . . . .
H46 H 0.7164 0.3034 0.3963 0.060 Uiso 1 1 calc R U . . .
C16 C 0.6462(2) 0.0245(3) 0.3563(2) 0.0526(12) Uani 1 1 d . . . . .
C8 C 0.6549(2) 0.4926(3) 0.4408(2) 0.0520(12) Uani 1 1 d . . . . .
H43 H 0.6398 0.5405 0.4511 0.062 Uiso 1 1 calc R U . . .
C23 C 0.54344(19) -0.0311(3) 0.4527(2) 0.0535(12) Uani 1 1 d . . . . .
H37 H 0.5492 -0.0886 0.4592 0.064 Uiso 1 1 calc R U . . .
C3 C 0.4771(2) 0.5486(3) 0.4191(2) 0.0567(13) Uani 1 1 d . . . . .
H53 H 0.4718 0.6062 0.4209 0.068 Uiso 1 1 calc R U . . .
C9 C 0.7040(2) 0.4942(3) 0.4427(3) 0.0615(14) Uani 1 1 d . . . . .
H44 H 0.7232 0.5429 0.4561 0.074 Uiso 1 1 calc R U . . .
C41 C 0.6664(2) 0.3116(3) 0.5945(3) 0.0579(13) Uani 1 1 d . . . . .
C4 C 0.5246(2) 0.5187(3) 0.4213(2) 0.0515(12) Uani 1 1 d . . . . .
H52 H 0.5516 0.5556 0.4255 0.062 Uiso 1 1 calc R U . . .
C40 C 0.3226(3) 0.6069(4) 0.2011(3) 0.0765(18) Uani 1 1 d . . . . .
H34A H 0.3199 0.6263 0.2413 0.115 Uiso 1 1 calc R U . . .
H34B H 0.2949 0.5693 0.1814 0.115 Uiso 1 1 calc R U . . .
H34C H 0.3211 0.6542 0.1734 0.115 Uiso 1 1 calc R U . . .
C39 C 0.4130(3) 0.6102(4) 0.2052(3) 0.085(2) Uani 1 1 d . . . . .
H33A H 0.4390 0.6149 0.2461 0.128 Uiso 1 1 calc R U . . .
H33B H 0.4017 0.6654 0.1892 0.128 Uiso 1 1 calc R U . . .
H33C H 0.4267 0.5818 0.1757 0.128 Uiso 1 1 calc R U . . .
C20 C 0.6134(3) -0.1081(4) 0.3028(4) 0.093(2) Uani 1 1 d . . . . .
H64A H 0.5854 -0.1073 0.3198 0.139 Uiso 1 1 calc R U . . .
H64B H 0.6250 -0.1650 0.3021 0.139 Uiso 1 1 calc R U . . .
H64C H 0.6024 -0.0859 0.2601 0.139 Uiso 1 1 calc R U . . .
C19 C 0.7030(3) -0.0983(4) 0.3726(4) 0.109(3) Uani 1 1 d . . . . .
H63A H 0.7085 -0.1043 0.4177 0.164 Uiso 1 1 calc R U . . .
H63B H 0.7301 -0.0652 0.3661 0.164 Uiso 1 1 calc R U . . .
H63C H 0.7027 -0.1529 0.3538 0.164 Uiso 1 1 calc R U . . .
O8 O 0.53887(16) 0.1974(3) 0.6233(2) 0.0785(12) Uani 1 1 d . . . . .
H8 H 0.5695 0.2058 0.6407 0.118 Uiso 1 1 calc R U . . .
C43 C 0.5122(3) 0.2201(5) 0.6649(3) 0.095(2) Uani 1 1 d . . . . .
H43A H 0.5279 0.1945 0.7059 0.143 Uiso 1 1 calc R U . . .
H43B H 0.4775 0.2012 0.6478 0.143 Uiso 1 1 calc R U . . .
H43C H 0.5128 0.2802 0.6696 0.143 Uiso 1 1 calc R U . . .
S2 S 0.63608(7) 0.73683(12) 0.47565(13) 0.0938(6) Uani 1 1 d . . . . .
O6 O 0.6026(3) 0.6806(5) 0.4856(5) 0.173(4) Uani 1 1 d . . . . .
O7 O 0.6695(3) 0.7020(5) 0.4440(4) 0.174(4) Uani 1 1 d . . . . .
O5 O 0.6165(4) 0.8110(6) 0.4433(5) 0.224(5) Uani 1 1 d . . . . .
F5 F 0.7077(4) 0.8243(9) 0.5409(5) 0.323(9) Uani 1 1 d . . . . .
F4 F 0.6469(6) 0.8092(9) 0.5769(6) 0.339(8) Uani 1 1 d . . . . .
C42 C 0.6683(12) 0.7686(15) 0.5412(9) 0.334(17) Uani 1 1 d . . . . .
F6 F 0.6956(5) 0.7172(14) 0.5833(7) 0.416(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N5 1.976(3) . ?
Cu1 N1 1.982(3) . ?
Cu1 N2 2.024(3) . ?
Cu1 N6 2.054(3) . ?
Cu1 O1 2.167(3) . ?
S1 O2 1.409(4) . ?
S1 O3 1.423(4) . ?
S1 O4 1.428(5) . ?
S1 C41 1.797(5) . ?
N5 C21 1.344(5) . ?
N5 C25 1.349(5) . ?
N6 C32 1.333(5) . ?
N6 C26 1.374(5) . ?
N2 C12 1.318(5) . ?
N2 C6 1.370(5) . ?
N1 C1 1.340(6) . ?
N1 C5 1.343(5) . ?
F3 C41 1.320(6) . ?
N7 C32 1.358(5) . ?
N7 C31 1.388(5) . ?
N7 C27 1.405(5) . ?
N3 C12 1.374(5) . ?
N3 C11 1.387(6) . ?
N3 C7 1.399(6) . ?
F1 C41 1.309(6) . ?
C25 C24 1.385(6) . ?
C25 C26 1.449(5) . ?
C26 C27 1.384(6) . ?
C27 C28 1.401(6) . ?
C6 C7 1.381(6) . ?
C6 C5 1.449(6) . ?
C38 C37 1.371(6) . ?
C38 C33 1.399(6) . ?
C38 H27 0.9300 . ?
C7 C8 1.416(6) . ?
C21 C22 1.366(6) . ?
C21 H39 0.9300 . ?
C5 C4 1.391(6) . ?
C12 C13 1.461(6) . ?
C32 C33 1.456(5) . ?
N8 C36 1.367(6) . ?
N8 C39 1.433(8) . ?
N8 C40 1.452(7) . ?
F2 C41 1.330(7) . ?
C18 C17 1.378(6) . ?
C18 C13 1.381(6) . ?
C18 H57 0.9300 . ?
C33 C34 1.394(6) . ?
C28 C29 1.345(6) . ?
C28 H22 0.9300 . ?
C1 C2 1.367(6) . ?
C1 H55 0.9300 . ?
C13 C14 1.401(6) . ?
C36 C35 1.398(6) . ?
C36 C37 1.400(6) . ?
C34 C35 1.389(6) . ?
C34 H31 0.9300 . ?
C37 H28 0.9300 . ?
C22 C23 1.374(7) . ?
C22 H38 0.9300 . ?
N4 C16 1.368(6) . ?
N4 C19 1.443(9) . ?
N4 C20 1.448(8) . ?
C24 C23 1.378(6) . ?
C24 H36 0.9300 . ?
C35 H30 0.9300 . ?
C17 C16 1.394(7) . ?
C17 H58 0.9300 . ?
C29 C30 1.415(7) . ?
C29 H23 0.9300 . ?
C30 C31 1.336(7) . ?
C30 H24 0.9300 . ?
C14 C15 1.373(7) . ?
C14 H61 0.9300 . ?
C15 C16 1.396(7) . ?
C15 H60 0.9300 . ?
C31 H25 0.9300 . ?
C2 C3 1.363(7) . ?
C2 H54 0.9300 . ?
C10 C11 1.352(7) . ?
C10 C9 1.412(8) . ?
C10 H45 0.9300 . ?
C11 H46 0.9300 . ?
C8 C9 1.343(7) . ?
C8 H43 0.9300 . ?
C23 H37 0.9300 . ?
C3 C4 1.380(7) . ?
C3 H53 0.9300 . ?
C9 H44 0.9300 . ?
C4 H52 0.9300 . ?
C40 H34A 0.9600 . ?
C40 H34B 0.9600 . ?
C40 H34C 0.9600 . ?
C39 H33A 0.9600 . ?
C39 H33B 0.9600 . ?
C39 H33C 0.9600 . ?
C20 H64A 0.9600 . ?
C20 H64B 0.9600 . ?
C20 H64C 0.9600 . ?
C19 H63A 0.9600 . ?
C19 H63B 0.9600 . ?
C19 H63C 0.9600 . ?
O8 C43 1.390(8) . ?
O8 H8 0.8200 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
S2 O6 1.352(6) . ?
S2 O5 1.394(7) . ?
S2 O7 1.430(6) . ?
S2 C42 1.52(3) . ?
F5 C42 1.40(3) . ?
F4 C42 1.294(13) . ?
C42 F6 1.286(17) . ?

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
N5 Cu1 N1 170.43(13) . . ?
N5 Cu1 N2 102.08(14) . . ?
N1 Cu1 N2 81.43(14) . . ?
N5 Cu1 N6 81.76(13) . . ?
N1 Cu1 N6 102.98(13) . . ?
N2 Cu1 N6 129.61(13) . . ?
N5 Cu1 O1 85.50(13) . . ?
N1 Cu1 O1 85.25(13) . . ?
N2 Cu1 O1 125.66(15) . . ?
N6 Cu1 O1 104.70(15) . . ?
O2 S1 O3 116.1(3) . . ?
O2 S1 O4 113.8(3) . . ?
O3 S1 O4 114.9(3) . . ?
O2 S1 C41 103.3(3) . . ?
O3 S1 C41 103.9(3) . . ?
O4 S1 C41 102.5(3) . . ?
C21 N5 C25 119.7(3) . . ?
C21 N5 Cu1 125.0(3) . . ?
C25 N5 Cu1 115.1(3) . . ?
C32 N6 C26 108.1(3) . . ?
C32 N6 Cu1 139.8(3) . . ?
C26 N6 Cu1 108.9(2) . . ?
C12 N2 C6 109.0(3) . . ?
C12 N2 Cu1 139.4(3) . . ?
C6 N2 Cu1 109.9(3) . . ?
C1 N1 C5 120.0(4) . . ?
C1 N1 Cu1 124.7(3) . . ?
C5 N1 Cu1 115.1(3) . . ?
C32 N7 C31 129.8(4) . . ?
C32 N7 C27 109.0(3) . . ?
C31 N7 C27 121.0(4) . . ?
C12 N3 C11 129.4(4) . . ?
C12 N3 C7 108.6(4) . . ?
C11 N3 C7 121.9(4) . . ?
N5 C25 C24 120.5(4) . . ?
N5 C25 C26 113.9(3) . . ?
C24 C25 C26 125.5(4) . . ?
N6 C26 C27 109.5(3) . . ?
N6 C26 C25 117.5(3) . . ?
C27 C26 C25 133.1(4) . . ?
C26 C27 C28 137.3(4) . . ?
C26 C27 N7 104.3(3) . . ?
C28 C27 N7 118.3(4) . . ?
N2 C6 C7 109.1(4) . . ?
N2 C6 C5 117.2(4) . . ?
C7 C6 C5 133.7(4) . . ?
C37 C38 C33 121.9(4) . . ?
C37 C38 H27 119.1 . . ?
C33 C38 H27 119.1 . . ?
C6 C7 N3 104.7(3) . . ?
C6 C7 C8 137.2(4) . . ?
N3 C7 C8 118.0(4) . . ?
N5 C21 C22 122.0(4) . . ?
N5 C21 H39 119.0 . . ?
C22 C21 H39 119.0 . . ?
N1 C5 C4 120.4(4) . . ?
N1 C5 C6 113.4(3) . . ?
C4 C5 C6 126.2(4) . . ?
N2 C12 N3 108.5(4) . . ?
N2 C12 C13 125.8(4) . . ?
N3 C12 C13 125.7(4) . . ?
N6 C32 N7 109.0(3) . . ?
N6 C32 C33 123.8(4) . . ?
N7 C32 C33 127.1(4) . . ?
C36 N8 C39 120.6(5) . . ?
C36 N8 C40 121.4(5) . . ?
C39 N8 C40 117.7(5) . . ?
C17 C18 C13 121.6(4) . . ?
C17 C18 H57 119.2 . . ?
C13 C18 H57 119.2 . . ?
C34 C33 C38 117.4(4) . . ?
C34 C33 C32 123.1(4) . . ?
C38 C33 C32 119.3(4) . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H22 120.0 . . ?
C27 C28 H22 120.0 . . ?
N1 C1 C2 121.9(5) . . ?
N1 C1 H55 119.1 . . ?
C2 C1 H55 119.1 . . ?
C18 C13 C14 117.8(4) . . ?
C18 C13 C12 119.6(4) . . ?
C14 C13 C12 122.4(4) . . ?
N8 C36 C35 121.6(4) . . ?
N8 C36 C37 121.6(4) . . ?
C35 C36 C37 116.8(4) . . ?
C35 C34 C33 120.6(4) . . ?
C35 C34 H31 119.7 . . ?
C33 C34 H31 119.7 . . ?
C38 C37 C36 121.3(4) . . ?
C38 C37 H28 119.3 . . ?
C36 C37 H28 119.3 . . ?
C21 C22 C23 118.7(4) . . ?
C21 C22 H38 120.6 . . ?
C23 C22 H38 120.6 . . ?
C16 N4 C19 122.0(6) . . ?
C16 N4 C20 120.3(5) . . ?
C19 N4 C20 117.4(5) . . ?
C23 C24 C25 119.0(4) . . ?
C23 C24 H36 120.5 . . ?
C25 C24 H36 120.5 . . ?
C34 C35 C36 122.0(4) . . ?
C34 C35 H30 119.0 . . ?
C36 C35 H30 119.0 . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H58 119.4 . . ?
C16 C17 H58 119.4 . . ?
C28 C29 C30 120.2(5) . . ?
C28 C29 H23 119.9 . . ?
C30 C29 H23 119.9 . . ?
C31 C30 C29 121.4(4) . . ?
C31 C30 H24 119.3 . . ?
C29 C30 H24 119.3 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H61 119.7 . . ?
C13 C14 H61 119.7 . . ?
C14 C15 C16 121.8(5) . . ?
C14 C15 H60 119.1 . . ?
C16 C15 H60 119.1 . . ?
C30 C31 N7 118.8(4) . . ?
C30 C31 H25 120.6 . . ?
N7 C31 H25 120.6 . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 H54 120.6 . . ?
C1 C2 H54 120.6 . . ?
C11 C10 C9 120.9(5) . . ?
C11 C10 H45 119.5 . . ?
C9 C10 H45 119.5 . . ?
C10 C11 N3 118.3(5) . . ?
C10 C11 H46 120.9 . . ?
N3 C11 H46 120.9 . . ?
N4 C16 C17 121.7(5) . . ?
N4 C16 C15 121.2(5) . . ?
C17 C16 C15 117.1(4) . . ?
C9 C8 C7 119.5(5) . . ?
C9 C8 H43 120.3 . . ?
C7 C8 H43 120.3 . . ?
C22 C23 C24 120.0(4) . . ?
C22 C23 H37 120.0 . . ?
C24 C23 H37 120.0 . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H53 119.9 . . ?
C4 C3 H53 119.9 . . ?
C8 C9 C10 121.1(5) . . ?
C8 C9 H44 119.5 . . ?
C10 C9 H44 119.5 . . ?
F1 C41 F3 107.0(5) . . ?
F1 C41 F2 108.5(5) . . ?
F3 C41 F2 105.5(5) . . ?
F1 C41 S1 112.9(4) . . ?
F3 C41 S1 112.2(4) . . ?
F2 C41 S1 110.5(4) . . ?
C3 C4 C5 118.6(5) . . ?
C3 C4 H52 120.7 . . ?
C5 C4 H52 120.7 . . ?
N8 C40 H34A 109.5 . . ?
N8 C40 H34B 109.5 . . ?
H34A C40 H34B 109.5 . . ?
N8 C40 H34C 109.5 . . ?
H34A C40 H34C 109.5 . . ?
H34B C40 H34C 109.5 . . ?
N8 C39 H33A 109.5 . . ?
N8 C39 H33B 109.5 . . ?
H33A C39 H33B 109.5 . . ?
N8 C39 H33C 109.5 . . ?
H33A C39 H33C 109.5 . . ?
H33B C39 H33C 109.5 . . ?
N4 C20 H64A 109.5 . . ?
N4 C20 H64B 109.5 . . ?
H64A C20 H64B 109.5 . . ?
N4 C20 H64C 109.5 . . ?
H64A C20 H64C 109.5 . . ?
H64B C20 H64C 109.5 . . ?
N4 C19 H63A 109.5 . . ?
N4 C19 H63B 109.5 . . ?
H63A C19 H63B 109.5 . . ?
N4 C19 H63C 109.5 . . ?
H63A C19 H63C 109.5 . . ?
H63B C19 H63C 109.5 . . ?
C43 O8 H8 109.5 . . ?
O8 C43 H43A 109.5 . . ?
O8 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O8 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O6 S2 O5 117.8(7) . . ?
O6 S2 O7 113.6(5) . . ?
O5 S2 O7 106.5(6) . . ?
O6 S2 C42 106.9(10) . . ?
O5 S2 C42 102.6(9) . . ?
O7 S2 C42 108.4(8) . . ?
F6 C42 F4 98.9(12) . . ?
F6 C42 F5 97(3) . . ?
F4 C42 F5 101(2) . . ?
F6 C42 S2 120(2) . . ?
F4 C42 S2 120(2) . . ?
F5 C42 S2 115.3(8) . . ?

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 N5 C25 C24 -2.7(6) . . . . ?
Cu1 N5 C25 C24 -178.7(3) . . . . ?
C21 N5 C25 C26 179.7(3) . . . . ?
Cu1 N5 C25 C26 3.7(4) . . . . ?
C32 N6 C26 C27 -2.1(4) . . . . ?
Cu1 N6 C26 C27 161.8(3) . . . . ?
C32 N6 C26 C25 178.7(3) . . . . ?
Cu1 N6 C26 C25 -17.4(4) . . . . ?
N5 C25 C26 N6 9.9(5) . . . . ?
C24 C25 C26 N6 -167.6(4) . . . . ?
N5 C25 C26 C27 -169.0(4) . . . . ?
C24 C25 C26 C27 13.5(7) . . . . ?
N6 C26 C27 C28 -175.4(5) . . . . ?
C25 C26 C27 C28 3.6(8) . . . . ?
N6 C26 C27 N7 2.0(4) . . . . ?
C25 C26 C27 N7 -179.0(4) . . . . ?
C32 N7 C27 C26 -1.2(4) . . . . ?
C31 N7 C27 C26 175.9(4) . . . . ?
C32 N7 C27 C28 176.8(4) . . . . ?
C31 N7 C27 C28 -6.1(6) . . . . ?
C12 N2 C6 C7 -2.6(4) . . . . ?
Cu1 N2 C6 C7 165.6(3) . . . . ?
C12 N2 C6 C5 175.1(3) . . . . ?
Cu1 N2 C6 C5 -16.6(4) . . . . ?
N2 C6 C7 N3 2.8(4) . . . . ?
C5 C6 C7 N3 -174.5(4) . . . . ?
N2 C6 C7 C8 -174.3(5) . . . . ?
C5 C6 C7 C8 8.4(8) . . . . ?
C12 N3 C7 C6 -2.0(4) . . . . ?
C11 N3 C7 C6 175.5(4) . . . . ?
C12 N3 C7 C8 175.8(4) . . . . ?
C11 N3 C7 C8 -6.7(6) . . . . ?
C25 N5 C21 C22 1.7(6) . . . . ?
Cu1 N5 C21 C22 177.3(3) . . . . ?
C1 N1 C5 C4 0.3(6) . . . . ?
Cu1 N1 C5 C4 -175.1(3) . . . . ?
C1 N1 C5 C6 -178.1(3) . . . . ?
Cu1 N1 C5 C6 6.5(4) . . . . ?
N2 C6 C5 N1 7.3(5) . . . . ?
C7 C6 C5 N1 -175.7(4) . . . . ?
N2 C6 C5 C4 -171.1(4) . . . . ?
C7 C6 C5 C4 6.0(7) . . . . ?
C6 N2 C12 N3 1.3(4) . . . . ?
Cu1 N2 C12 N3 -161.6(3) . . . . ?
C6 N2 C12 C13 -177.7(4) . . . . ?
Cu1 N2 C12 C13 19.4(7) . . . . ?
C11 N3 C12 N2 -176.8(4) . . . . ?
C7 N3 C12 N2 0.4(4) . . . . ?
C11 N3 C12 C13 2.2(7) . . . . ?
C7 N3 C12 C13 179.4(4) . . . . ?
C26 N6 C32 N7 1.3(4) . . . . ?
Cu1 N6 C32 N7 -154.7(3) . . . . ?
C26 N6 C32 C33 -175.5(4) . . . . ?
Cu1 N6 C32 C33 28.5(7) . . . . ?
C31 N7 C32 N6 -176.8(4) . . . . ?
C27 N7 C32 N6 -0.1(4) . . . . ?
C31 N7 C32 C33 -0.1(7) . . . . ?
C27 N7 C32 C33 176.6(4) . . . . ?
C37 C38 C33 C34 1.4(6) . . . . ?
C37 C38 C33 C32 -174.4(4) . . . . ?
N6 C32 C33 C34 -139.4(4) . . . . ?
N7 C32 C33 C34 44.4(6) . . . . ?
N6 C32 C33 C38 36.2(6) . . . . ?
N7 C32 C33 C38 -140.0(4) . . . . ?
C26 C27 C28 C29 -179.6(5) . . . . ?
N7 C27 C28 C29 3.2(7) . . . . ?
C5 N1 C1 C2 0.3(6) . . . . ?
Cu1 N1 C1 C2 175.2(3) . . . . ?
C17 C18 C13 C14 -0.2(6) . . . . ?
C17 C18 C13 C12 -175.3(4) . . . . ?
N2 C12 C13 C18 37.9(6) . . . . ?
N3 C12 C13 C18 -141.0(4) . . . . ?
N2 C12 C13 C14 -137.0(5) . . . . ?
N3 C12 C13 C14 44.2(6) . . . . ?
C39 N8 C36 C35 169.7(5) . . . . ?
C40 N8 C36 C35 -4.3(7) . . . . ?
C39 N8 C36 C37 -10.5(7) . . . . ?
C40 N8 C36 C37 175.5(5) . . . . ?
C38 C33 C34 C35 -1.2(6) . . . . ?
C32 C33 C34 C35 174.4(4) . . . . ?
C33 C38 C37 C36 -0.8(6) . . . . ?
N8 C36 C37 C38 -179.8(4) . . . . ?
C35 C36 C37 C38 -0.1(6) . . . . ?
N5 C21 C22 C23 0.3(7) . . . . ?
N5 C25 C24 C23 1.6(7) . . . . ?
C26 C25 C24 C23 178.9(4) . . . . ?
C33 C34 C35 C36 0.4(7) . . . . ?
N8 C36 C35 C34 180.0(4) . . . . ?
C37 C36 C35 C34 0.3(7) . . . . ?
C13 C18 C17 C16 -0.5(7) . . . . ?
C27 C28 C29 C30 1.8(8) . . . . ?
C28 C29 C30 C31 -4.4(8) . . . . ?
C18 C13 C14 C15 1.0(7) . . . . ?
C12 C13 C14 C15 176.0(4) . . . . ?
C13 C14 C15 C16 -1.2(7) . . . . ?
C29 C30 C31 N7 1.6(8) . . . . ?
C32 N7 C31 C30 -179.9(4) . . . . ?
C27 N7 C31 C30 3.7(6) . . . . ?
N1 C1 C2 C3 -0.1(7) . . . . ?
C9 C10 C11 N3 -0.2(7) . . . . ?
C12 N3 C11 C10 -177.5(4) . . . . ?
C7 N3 C11 C10 5.6(6) . . . . ?
C19 N4 C16 C17 176.0(6) . . . . ?
C20 N4 C16 C17 -10.6(8) . . . . ?
C19 N4 C16 C15 -2.9(9) . . . . ?
C20 N4 C16 C15 170.5(5) . . . . ?
C18 C17 C16 N4 -178.6(5) . . . . ?
C18 C17 C16 C15 0.4(7) . . . . ?
C14 C15 C16 N4 179.4(5) . . . . ?
C14 C15 C16 C17 0.5(7) . . . . ?
C6 C7 C8 C9 179.3(5) . . . . ?
N3 C7 C8 C9 2.4(6) . . . . ?
C21 C22 C23 C24 -1.4(8) . . . . ?
C25 C24 C23 C22 0.5(7) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
C7 C8 C9 C10 2.8(7) . . . . ?
C11 C10 C9 C8 -4.0(8) . . . . ?
O2 S1 C41 F1 -179.4(5) . . . . ?
O3 S1 C41 F1 -57.8(5) . . . . ?
O4 S1 C41 F1 62.1(5) . . . . ?
O2 S1 C41 F3 59.7(5) . . . . ?
O3 S1 C41 F3 -178.8(4) . . . . ?
O4 S1 C41 F3 -58.9(5) . . . . ?
O2 S1 C41 F2 -57.7(5) . . . . ?
O3 S1 C41 F2 63.9(5) . . . . ?
O4 S1 C41 F2 -176.2(4) . . . . ?
C2 C3 C4 C5 1.3(7) . . . . ?
N1 C5 C4 C3 -1.1(6) . . . . ?
C6 C5 C4 C3 177.1(4) . . . . ?
O6 S2 C42 F6 60(2) . . . . ?
O5 S2 C42 F6 -175.1(19) . . . . ?
O7 S2 C42 F6 -63(2) . . . . ?
O6 S2 C42 F4 -62.7(19) . . . . ?
O5 S2 C42 F4 62(2) . . . . ?
O7 S2 C42 F4 174.4(16) . . . . ?
O6 S2 C42 F5 176.2(12) . . . . ?
O5 S2 C42 F5 -59.2(14) . . . . ?
O7 S2 C42 F5 53.3(15) . . . . ?

_refine_diff_density_max         1.279
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.083

_shelxl_version_number           2013-4

