# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_148CPI12
_audit_block_doi                 10.5517/cc12jw9s
_database_code_depnum_ccdc_archive 'CCDC 999325'
_audit_update_record             
;
2014-04-24 deposited with the CCDC.
2015-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H25 Cl Cu N5 S'
_chemical_formula_sum            'C21 H25 Cl Cu N5 S'
_chemical_formula_weight         478.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   11.2265(11)
_cell_length_b                   14.2640(14)
_cell_length_c                   12.7921(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.2210(10)
_cell_angle_gamma                90.00
_cell_volume                     2032.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7285
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.36

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.106
_exptl_crystal_size_mid          0.326
_exptl_crystal_size_max          0.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6304
_exptl_absorpt_correction_T_max  0.8785
_exptl_absorpt_process_details   '(Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker Smart Apex CCD diffractometer 01-670-01'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 0.661
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13422
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    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       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         25.38
_reflns_number_total             3715
_reflns_number_gt                3262
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 7.34A (Bruker, 2006)'
_computing_structure_solution    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0432P)²+0.7556P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3715
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0806
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.86050(3) 0.19625(2) 0.27782(2) 0.03668(11) Uani 1 1 d . . .
Cl1 Cl 0.79195(5) 0.10270(4) 0.13127(4) 0.03008(14) Uani 1 1 d . . .
N1 N 0.72258(15) 0.24706(12) 0.35271(12) 0.0225(4) Uani 1 1 d . . .
C2 C 0.73000(18) 0.31366(13) 0.42465(15) 0.0222(4) Uani 1 1 d . . .
N3 N 0.62525(15) 0.32854(12) 0.46459(13) 0.0244(4) Uani 1 1 d . . .
C4 C 0.42000(19) 0.25287(15) 0.42171(17) 0.0288(5) Uani 1 1 d . . .
H4 H 0.3788 0.2875 0.4695 0.035 Uiso 1 1 calc R . .
C5 C 0.3631(2) 0.18526(15) 0.35563(19) 0.0330(5) Uani 1 1 d . . .
H5 H 0.2805 0.1726 0.3586 0.040 Uiso 1 1 calc R . .
C6 C 0.4234(2) 0.13516(15) 0.28479(18) 0.0312(5) Uani 1 1 d . . .
H6 H 0.3806 0.0901 0.2400 0.037 Uiso 1 1 calc R . .
C7 C 0.54408(19) 0.14932(15) 0.27800(16) 0.0280(5) Uani 1 1 d . . .
H7 H 0.5848 0.1145 0.2301 0.034 Uiso 1 1 calc R . .
C8 C 0.60340(18) 0.21651(14) 0.34391(15) 0.0231(4) Uani 1 1 d . . .
C9 C 0.54144(18) 0.26713(15) 0.41378(15) 0.0238(4) Uani 1 1 d . . .
C10 C 0.6042(2) 0.39761(15) 0.54502(18) 0.0321(5) Uani 1 1 d . . .
H10A H 0.6281 0.4599 0.5230 0.048 Uiso 1 1 calc R . .
H10B H 0.6516 0.3810 0.6121 0.048 Uiso 1 1 calc R . .
H10C H 0.5187 0.3982 0.5538 0.048 Uiso 1 1 calc R . .
N11 N 1.00322(15) 0.14253(12) 0.37156(13) 0.0227(4) Uani 1 1 d . . .
C12 C 1.04140(17) 0.17716(14) 0.46529(16) 0.0222(4) Uani 1 1 d . . .
N13 N 1.11863(15) 0.11878(11) 0.52460(13) 0.0231(4) Uani 1 1 d . . .
C14 C 1.20122(19) -0.04052(15) 0.48338(17) 0.0273(5) Uani 1 1 d . . .
H14 H 1.2492 -0.0509 0.5490 0.033 Uiso 1 1 calc R . .
C15 C 1.19586(19) -0.10465(15) 0.40249(18) 0.0295(5) Uani 1 1 d . . .
H15 H 1.2422 -0.1604 0.4122 0.035 Uiso 1 1 calc R . .
C16 C 1.12424(19) -0.09000(15) 0.30668(17) 0.0295(5) Uani 1 1 d . . .
H16 H 1.1228 -0.1362 0.2531 0.035 Uiso 1 1 calc R . .
C17 C 1.05540(18) -0.01018(14) 0.28757(16) 0.0257(4) Uani 1 1 d . . .
H17 H 1.0066 -0.0007 0.2222 0.031 Uiso 1 1 calc R . .
C18 C 1.06042(17) 0.05586(14) 0.36815(15) 0.0218(4) Uani 1 1 d . . .
C19 C 1.13251(17) 0.04032(14) 0.46390(15) 0.0224(4) Uani 1 1 d . . .
C20 C 1.1747(2) 0.13497(16) 0.63217(17) 0.0316(5) Uani 1 1 d . . .
H20A H 1.1161 0.1632 0.6734 0.047 Uiso 1 1 calc R . .
H20B H 1.2433 0.1774 0.6313 0.047 Uiso 1 1 calc R . .
H20C H 1.2025 0.0752 0.6642 0.047 Uiso 1 1 calc R . .
C21 C 0.83778(18) 0.37314(15) 0.45791(18) 0.0281(5) Uani 1 1 d . . .
H21A H 0.8255 0.4359 0.4253 0.034 Uiso 1 1 calc R . .
H21B H 0.8467 0.3813 0.5354 0.034 Uiso 1 1 calc R . .
C22 C 1.0076(2) 0.26989(14) 0.50757(17) 0.0273(5) Uani 1 1 d . . .
H22A H 0.9545 0.2590 0.5626 0.033 Uiso 1 1 calc R . .
H22B H 1.0812 0.3012 0.5415 0.033 Uiso 1 1 calc R . .
N23 N 0.94683(15) 0.33253(12) 0.42809(14) 0.0248(4) Uani 1 1 d . . .
C24 C 1.0263(2) 0.39996(15) 0.38669(17) 0.0296(5) Uani 1 1 d . . .
H24A H 1.0792 0.4284 0.4460 0.036 Uiso 1 1 calc R . .
H24B H 0.9775 0.4507 0.3499 0.036 Uiso 1 1 calc R . .
C25 C 1.10279(19) 0.35509(16) 0.31098(17) 0.0298(5) Uani 1 1 d . . .
H25A H 1.1514 0.3046 0.3484 0.036 Uiso 1 1 calc R . .
H25B H 1.1590 0.4028 0.2895 0.036 Uiso 1 1 calc R . .
S26 S 1.01847(5) 0.30628(4) 0.19378(5) 0.03223(15) Uani 1 1 d . . .
C27 C 0.9833(3) 0.41328(17) 0.1215(2) 0.0448(6) Uani 1 1 d . . .
H27A H 1.0579 0.4452 0.1101 0.067 Uiso 1 1 calc R . .
H27B H 0.9357 0.4542 0.1617 0.067 Uiso 1 1 calc R . .
H27C H 0.9372 0.3986 0.0532 0.067 Uiso 1 1 calc R . .


_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 N11 2.0272(17) . ?
Cu1 N1 2.0527(16) . ?
Cu1 Cl1 2.3503(6) . ?
Cu1 S26 2.6914(7) . ?
N1 C2 1.318(3) . ?
N1 C8 1.398(3) . ?
C2 N3 1.357(3) . ?
C2 C21 1.495(3) . ?
N3 C9 1.386(3) . ?
N3 C10 1.465(3) . ?
C4 C5 1.385(3) . ?
C4 C9 1.395(3) . ?
C5 C6 1.395(3) . ?
C6 C7 1.383(3) . ?
C7 C8 1.390(3) . ?
C8 C9 1.400(3) . ?
N11 C12 1.318(3) . ?
N11 C18 1.396(3) . ?
C12 N13 1.362(3) . ?
C12 C22 1.496(3) . ?
N13 C19 1.382(3) . ?
N13 C20 1.458(3) . ?
C14 C15 1.377(3) . ?
C14 C19 1.392(3) . ?
C15 C16 1.394(3) . ?
C16 C17 1.381(3) . ?
C17 C18 1.392(3) . ?
C18 C19 1.398(3) . ?
C21 N23 1.448(3) . ?
C22 N23 1.457(3) . ?
N23 C24 1.456(3) . ?
C24 C25 1.515(3) . ?
C25 S26 1.809(2) . ?
S26 C27 1.802(2) . ?

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
N11 Cu1 N1 116.35(7) . . ?
N11 Cu1 Cl1 114.36(5) . . ?
N1 Cu1 Cl1 112.47(5) . . ?
N11 Cu1 S26 86.86(5) . . ?
N1 Cu1 S26 123.65(5) . . ?
Cl1 Cu1 S26 100.29(2) . . ?
C2 N1 C8 104.88(16) . . ?
C2 N1 Cu1 126.52(14) . . ?
C8 N1 Cu1 128.51(13) . . ?
N1 C2 N3 113.21(18) . . ?
N1 C2 C21 125.85(18) . . ?
N3 C2 C21 120.86(17) . . ?
C2 N3 C9 107.10(16) . . ?
C2 N3 C10 126.44(18) . . ?
C9 N3 C10 126.45(17) . . ?
C5 C4 C9 116.0(2) . . ?
C4 C5 C6 121.9(2) . . ?
C7 C6 C5 121.7(2) . . ?
C6 C7 C8 117.5(2) . . ?
C7 C8 N1 130.13(19) . . ?
C7 C8 C9 120.3(2) . . ?
N1 C8 C9 109.58(18) . . ?
N3 C9 C4 132.1(2) . . ?
N3 C9 C8 105.23(18) . . ?
C4 C9 C8 122.7(2) . . ?
C12 N11 C18 105.19(16) . . ?
C12 N11 Cu1 122.62(13) . . ?
C18 N11 Cu1 130.43(13) . . ?
N11 C12 N13 112.90(17) . . ?
N11 C12 C22 126.31(18) . . ?
N13 C12 C22 120.79(18) . . ?
C12 N13 C19 106.92(16) . . ?
C12 N13 C20 126.73(17) . . ?
C19 N13 C20 126.35(17) . . ?
C15 C14 C19 116.4(2) . . ?
C14 C15 C16 121.8(2) . . ?
C17 C16 C15 121.8(2) . . ?
C16 C17 C18 117.21(19) . . ?
C17 C18 N11 130.26(18) . . ?
C17 C18 C19 120.42(18) . . ?
N11 C18 C19 109.32(17) . . ?
N13 C19 C14 132.00(19) . . ?
N13 C19 C18 105.66(17) . . ?
C14 C19 C18 122.33(19) . . ?
N23 C21 C2 112.26(17) . . ?
N23 C22 C12 114.06(17) . . ?
C21 N23 C24 114.10(17) . . ?
C21 N23 C22 113.49(17) . . ?
C24 N23 C22 113.86(17) . . ?
N23 C24 C25 112.09(17) . . ?
C24 C25 S26 114.38(15) . . ?
C27 S26 C25 99.06(11) . . ?
C27 S26 Cu1 125.86(10) . . ?
C25 S26 Cu1 101.30(7) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.38
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.056
####################################################################### 
# 
# 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_n3scuote2
_database_code_depnum_ccdc_archive 'CCDC 1036422'
_audit_update_record             
;
2014-11-26 deposited with the CCDC.
2015-05-28 downloaded from the CCDC.
;

_audit_creation_date             2014-11-23T00:46:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C42 H50 Cu2 N10 S2, C F3 O3 S, 2(C4 H8 O), O3 S, C, 3(F)'
_chemical_formula_sum            'C52 H66 Cu2 F6 N10 O8 S4'
_chemical_formula_weight         1328.46

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_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                   47.532(4)
_cell_length_b                   11.8821(5)
_cell_length_c                   29.711(2)
_cell_angle_alpha                90
_cell_angle_beta                 135.477(15)
_cell_angle_gamma                90
_cell_volume                     11766(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9515
_cell_measurement_theta_min      3.675
_cell_measurement_theta_max      29.063

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

_exptl_crystal_description       block
_exptl_crystal_colour            'pale grey'
_exptl_crystal_size_max          0.3339
_exptl_crystal_size_mid          0.2219
_exptl_crystal_size_min          0.2141
_exptl_crystal_density_diffrn    1.5
_exptl_crystal_F_000             5504
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-46 0 42 0.1071
46 0 -42 0.1071
-15 16 2 0.1442
15 -16 -2 0.1442
-47 1 0 0.1109
47 -1 0 0.1109
23 16 -6 0.1601
-23 -16 6 0.1601

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.835

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

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      0.0204695
_diffrn_orient_matrix_ub_12      0.0160642
_diffrn_orient_matrix_ub_13      0.0216946
_diffrn_orient_matrix_ub_21      -0.0006224
_diffrn_orient_matrix_ub_22      -0.0087674
_diffrn_orient_matrix_ub_23      -0.0243092
_diffrn_orient_matrix_ub_31      -0.0058362
_diffrn_orient_matrix_ub_32      0.0572209
_diffrn_orient_matrix_ub_33      -0.0097041
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_number            24269
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.455
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_number_total             10746
_reflns_number_gt                7565
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

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

_atom_sites_solution_hydrogens   mixed

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

_refine_special_details          
;

 O1A C1A C2A C3A C4A and O1B C1B C2B C3B C4B are disordered over two sites with 
occupancies 0.68:0.32; O2A C5A C6A C7A C8A and O2B C5B C6B C7B C8B are 
disordered over two sites with occupancies 0.35:0.65; F4C F5c F6C C2C S2C 
O1C O2C O3C and F4D F5D F6D C2D S2D O1D O2D O3D are disordered over two 
sites with occupancies 0.71:0.29; F16 F17 F18 and F16a F17a F18a 
disordered over two sites with occupancies 0.52:0.48

The anisotropic ellipsoids of the atoms disordered  were 
elongated, so the SIMU/DELU restraints and EADP constraint 
commands in the SHELXL2013 software were used.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0718P)²+96.7727P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10746
_refine_ls_number_parameters     733
_refine_ls_number_restraints     389
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.065
_refine_ls_wR_factor_ref         0.1848
_refine_ls_wR_factor_gt          0.1569
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.094

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.006 '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'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.76864(17) 0.9662(6) 0.9665(2) 0.0497(16) Uani 1 d . .
C2 C 0.7622(2) 0.8958(7) 0.9954(3) 0.066(2) Uani 1 d . .
H2 H 0.7368 0.862 0.972 0.079 Uiso 1 calc . .
C3 C 0.7950(3) 0.8771(8) 1.0607(3) 0.083(3) Uani 1 d . .
H3 H 0.7918 0.829 1.0824 0.1 Uiso 1 calc . .
C4 C 0.8322(2) 0.9257(7) 1.0954(3) 0.077(2) Uani 1 d . .
H4 H 0.8536 0.9103 1.14 0.093 Uiso 1 calc . .
C5 C 0.8384(2) 0.9940(6) 1.0673(3) 0.066(2) Uani 1 d . .
H5 H 0.8639 1.0271 1.0912 0.079 Uiso 1 calc . .
C6 C 0.80617(17) 1.0149(5) 1.0017(2) 0.0492(15) Uani 1 d . .
C7 C 0.76372(15) 1.0684(5) 0.9012(2) 0.0401(13) Uani 1 d . .
C8 C 0.74753(15) 1.1237(5) 0.8411(2) 0.0420(13) Uani 1 d . .
H8A H 0.7561 1.2035 0.8497 0.05 Uiso 1 calc . .
H8B H 0.7578 1.0851 0.8256 0.05 Uiso 1 calc . .
C9 C 0.68486(16) 1.1107(5) 0.7266(2) 0.0418(13) Uani 1 d . .
H9A H 0.6935 1.1762 0.7183 0.05 Uiso 1 calc . .
H9B H 0.6553 1.1146 0.6963 0.05 Uiso 1 calc . .
C10 C 0.69579(14) 1.0048(5) 0.7151(2) 0.0350(12) Uani 1 d . .
H10A H 0.6948 0.9406 0.7352 0.042 Uiso 1 calc . .
H10B H 0.7235 1.0107 0.7348 0.042 Uiso 1 calc . .
C11 C 0.83392(18) 1.1444(6) 0.9732(3) 0.0646(19) Uani 1 d . .
H11A H 0.8324 1.2226 0.9818 0.097 Uiso 1 calc . .
H11B H 0.8303 1.142 0.9363 0.097 Uiso 1 calc . .
H11C H 0.8602 1.1131 1.011 0.097 Uiso 1 calc . .
C12 C 0.68674(18) 0.8664(7) 0.6304(3) 0.070(2) Uani 1 d . .
H12A H 0.7142 0.8895 0.6546 0.106 Uiso 1 calc . .
H12B H 0.6725 0.8474 0.5863 0.106 Uiso 1 calc . .
H12C H 0.6874 0.8004 0.651 0.106 Uiso 1 calc . .
C13 C 0.57837(14) 0.7667(5) 0.4714(2) 0.0377(13) Uani 1 d . .
C14 C 0.58380(14) 0.8414(6) 0.4426(2) 0.0444(14) Uani 1 d . .
H14 H 0.5929 0.9161 0.458 0.053 Uiso 1 calc . .
C15 C 0.57520(16) 0.8016(8) 0.3898(3) 0.063(2) Uani 1 d . .
H15 H 0.579 0.8498 0.3691 0.076 Uiso 1 calc . .
C16 C 0.56105(18) 0.6925(8) 0.3667(3) 0.071(2) Uani 1 d . .
H16 H 0.5551 0.6692 0.33 0.086 Uiso 1 calc . .
C17 C 0.55550(17) 0.6183(7) 0.3945(3) 0.062(2) Uani 1 d . .
H17 H 0.5461 0.5439 0.3788 0.074 Uiso 1 calc . .
C18 C 0.56447(14) 0.6584(5) 0.4475(2) 0.0446(14) Uani 1 d . .
C19 C 0.57429(13) 0.6833(4) 0.5311(2) 0.0328(11) Uani 1 d . .
C20 C 0.57799(15) 0.6594(5) 0.5844(2) 0.0382(12) Uani 1 d . .
H20A H 0.5543 0.6163 0.5678 0.046 Uiso 1 calc . .
H20B H 0.6023 0.6135 0.6177 0.046 Uiso 1 calc . .
C21 C 0.60628(14) 0.7604(5) 0.6812(2) 0.0381(12) Uani 1 d . .
H21A H 0.5975 0.698 0.6909 0.046 Uiso 1 calc . .
H21B H 0.6036 0.8316 0.6953 0.046 Uiso 1 calc . .
C22 C 0.64982(14) 0.7430(5) 0.7178(2) 0.0382(12) Uani 1 d . .
H22A H 0.6565 0.792 0.6997 0.046 Uiso 1 calc . .
H22B H 0.654 0.6638 0.7133 0.046 Uiso 1 calc . .
C23 C 0.54978(19) 0.4899(5) 0.4811(3) 0.0616(19) Uani 1 d . .
H23A H 0.5356 0.4603 0.4386 0.092 Uiso 1 calc . .
H23B H 0.532 0.4877 0.4871 0.092 Uiso 1 calc . .
H23C H 0.5736 0.4439 0.5142 0.092 Uiso 1 calc . .
C24 C 0.72922(17) 0.7280(6) 0.8318(3) 0.0626(19) Uani 1 d . .
H24A H 0.7286 0.646 0.8276 0.094 Uiso 1 calc . .
H24B H 0.7512 0.749 0.8771 0.094 Uiso 1 calc . .
H24C H 0.7334 0.7632 0.8071 0.094 Uiso 1 calc . .
C25 C 0.55888(13) 1.1031(4) 0.5865(2) 0.0309(11) Uani 1 d . .
C26 C 0.57668(15) 1.2012(5) 0.5913(2) 0.0425(13) Uani 1 d . .
H26 H 0.5958 1.1994 0.5893 0.051 Uiso 1 calc . .
C27 C 0.56584(17) 1.3012(5) 0.5989(3) 0.0533(16) Uani 1 d . .
H27 H 0.5779 1.3694 0.603 0.064 Uiso 1 calc . .
C28 C 0.53723(18) 1.3036(6) 0.6008(3) 0.0594(18) Uani 1 d . .
H28 H 0.5302 1.3738 0.6059 0.071 Uiso 1 calc . .
C29 C 0.51917(15) 1.2080(5) 0.5954(2) 0.0481(15) Uani 1 d . .
H29 H 0.4996 1.2105 0.5964 0.058 Uiso 1 calc . .
C30 C 0.53043(13) 1.1070(5) 0.5885(2) 0.0350(12) Uani 1 d . .
C31 C 0.54149(13) 0.9318(4) 0.5812(2) 0.0283(11) Uani 1 d . .
C32 C 0.54041(14) 0.8065(5) 0.5777(2) 0.0345(11) Uani 1 d . .
H32A H 0.5319 0.7754 0.5974 0.041 Uiso 1 calc . .
H32B H 0.5209 0.782 0.5323 0.041 Uiso 1 calc . .
C33 C 0.48873(15) 0.9600(6) 0.5807(2) 0.0472(15) Uani 1 d . .
H33A H 0.489 1.0091 0.6075 0.071 Uiso 1 calc . .
H33B H 0.4942 0.8823 0.5962 0.071 Uiso 1 calc . .
H33C H 0.4624 0.9638 0.5361 0.071 Uiso 1 calc . .
C34 C 0.60822(18) 1.0692(9) 0.7700(3) 0.073(3) Uani 1 d . .
C35 C 0.5870(2) 0.9823(9) 0.7646(3) 0.084(3) Uani 1 d . .
H35 H 0.5956 0.9062 0.7723 0.1 Uiso 1 calc . .
C36 C 0.5517(2) 1.0133(12) 0.7472(3) 0.103(4) Uani 1 d . .
H36 H 0.5355 0.9566 0.7421 0.124 Uiso 1 calc . .
C37 C 0.5400(2) 1.1250(13) 0.7372(3) 0.106(4) Uani 1 d . .
H37 H 0.5162 1.1419 0.7264 0.128 Uiso 1 calc . .
C38 C 0.5608(2) 1.2119(11) 0.7422(3) 0.103(4) Uani 1 d . .
H38 H 0.5517 1.2874 0.7339 0.124 Uiso 1 calc . .
C39 C 0.5967(2) 1.1833(8) 0.7603(3) 0.076(3) Uani 1 d . .
C40 C 0.65177(19) 1.1754(7) 0.7838(3) 0.065(2) Uani 1 d . .
C41 C 0.68750(17) 1.2108(6) 0.8001(3) 0.0608(19) Uani 1 d . .
H41A H 0.708 1.2382 0.8449 0.073 Uiso 1 calc . .
H41B H 0.6806 1.2733 0.7716 0.073 Uiso 1 calc . .
C42 C 0.6246(2) 1.3705(8) 0.7647(4) 0.105(4) Uani 1 d . .
H42A H 0.5993 1.4017 0.7471 0.157 Uiso 1 calc . .
H42B H 0.628 1.3912 0.737 0.157 Uiso 1 calc . .
H42C H 0.647 1.4006 0.8079 0.157 Uiso 1 calc . .
N1 N 0.74247(12) 1.0020(4) 0.90314(18) 0.0406(11) Uani 1 d . .
N2 N 0.80242(13) 1.0781(4) 0.9591(2) 0.0470(12) Uani 1 d . .
N3 N 0.70374(13) 1.1165(4) 0.79275(19) 0.0420(11) Uani 1 d . .
N4 N 0.64355(14) 1.0684(6) 0.7857(2) 0.0615(17) Uani 1 d . .
N5 N 0.62378(16) 1.2480(6) 0.7679(2) 0.078(2) Uani 1 d . .
N6 N 0.56533(11) 0.9920(4) 0.58192(17) 0.0297(9) Uani 1 d . .
N7 N 0.51965(11) 0.9969(4) 0.58422(17) 0.0332(10) Uani 1 d . .
N8 N 0.58072(11) 0.7646(4) 0.61228(18) 0.0316(9) Uani 1 d . .
N9 N 0.58389(11) 0.7805(4) 0.52398(17) 0.0307(9) Uani 1 d . .
N10 N 0.56198(12) 0.6061(4) 0.4864(2) 0.0437(12) Uani 1 d . .
Cu1 Cu 0.60257(2) 0.91005(5) 0.58373(3) 0.02876(17) Uani 1 d . .
Cu2 Cu 0.68617(2) 0.95610(7) 0.81985(3) 0.0429(2) Uani 1 d . .
S1 S 0.66100(4) 0.98046(13) 0.62921(6) 0.0391(3) Uani 1 d . .
S2 S 0.68224(4) 0.77561(14) 0.80149(6) 0.0451(4) Uani 1 d . .
C51 C 0.6713(2) 1.4034(7) 0.6271(4) 0.077(2) Uani 1 d . .
O1 O 0.65229(16) 1.4648(4) 0.6839(3) 0.0858(17) Uani 1 d . .
O2 O 0.71781(15) 1.3896(5) 0.7469(3) 0.096(2) Uani 1 d . .
O3 O 0.70281(19) 1.5728(4) 0.7019(4) 0.099(2) Uani 1 d . .
S3 S 0.68714(5) 1.46645(14) 0.69591(11) 0.0697(6) Uani 1 d . .
F1 F 0.65631(15) 1.3025(4) 0.6157(2) 0.1032(18) Uani 1 d . .
F2 F 0.64282(15) 1.4676(6) 0.5764(3) 0.141(3) Uani 1 d . .
F3 F 0.70034(14) 1.3978(4) 0.6293(2) 0.0901(14) Uani 1 d . .
O1A O 0.5850(3) 1.1083(8) 0.4368(4) 0.1070(13) Uani 0.681(6) d A 1
C1A C 0.6062(5) 1.1942(11) 0.4814(6) 0.1070(13) Uani 0.681(6) d A 1
H1AA H 0.6279 1.1635 0.5254 0.128 Uiso 0.681(6) calc A 1
H1AB H 0.5883 1.2409 0.4798 0.128 Uiso 0.681(6) calc A 1
C2A C 0.6251(5) 1.2692(12) 0.4608(7) 0.1070(13) Uani 0.681(6) d A 1
H2AA H 0.6114 1.3428 0.4425 0.128 Uiso 0.681(6) calc A 1
H2AB H 0.6542 1.2821 0.4982 0.128 Uiso 0.681(6) calc A 1
C3A C 0.6175(4) 1.1991(14) 0.4122(7) 0.1070(13) Uani 0.681(6) d A 1
H3AA H 0.6388 1.1423 0.4317 0.128 Uiso 0.681(6) calc A 1
H3AB H 0.614 1.2447 0.3806 0.128 Uiso 0.681(6) calc A 1
C4A C 0.5742(5) 1.1410(13) 0.3804(6) 0.1070(13) Uani 0.681(6) d A 1
H4AA H 0.552 1.1963 0.3552 0.128 Uiso 0.681(6) calc A 1
H4AB H 0.5666 1.0754 0.353 0.128 Uiso 0.681(6) calc A 1
O1B O 0.6211(7) 1.0928(15) 0.4639(9) 0.1070(13) Uani 0.319(6) d A 2
C1B C 0.6440(7) 1.1853(19) 0.5034(10) 0.1070(13) Uani 0.319(6) d A 2
H1BA H 0.6673 1.1967 0.5097 0.128 Uiso 0.319(6) calc A 2
H1BB H 0.6537 1.1766 0.5457 0.128 Uiso 0.319(6) calc A 2
C2B C 0.6106(10) 1.2927(19) 0.4610(11) 0.1070(13) Uani 0.319(6) d A 2
H2BA H 0.5917 1.2938 0.465 0.128 Uiso 0.319(6) calc A 2
H2BB H 0.6243 1.3665 0.4744 0.128 Uiso 0.319(6) calc A 2
C3B C 0.5907(10) 1.2630(19) 0.3963(10) 0.1070(13) Uani 0.319(6) d A 2
H3BA H 0.6021 1.3056 0.3836 0.128 Uiso 0.319(6) calc A 2
H3BB H 0.5615 1.2781 0.3648 0.128 Uiso 0.319(6) calc A 2
C4B C 0.5998(11) 1.1220(19) 0.4011(11) 0.1070(13) Uani 0.319(6) d A 2
H4BA H 0.5744 1.0793 0.3702 0.128 Uiso 0.319(6) calc A 2
H4BB H 0.6159 1.1067 0.392 0.128 Uiso 0.319(6) calc A 2
O2A O 0.7412(5) 1.2040(15) 1.0287(8) 0.1070(13) Uani 0.352(8) d B 1
C5A C 0.7113(8) 1.204(2) 0.9593(10) 0.1070(13) Uani 0.352(8) d B 1
H5AA H 0.701 1.2811 0.9424 0.128 Uiso 0.352(8) calc B 1
H5AB H 0.7228 1.1752 0.9439 0.128 Uiso 0.352(8) calc B 1
C6A C 0.6799(7) 1.131(3) 0.9394(10) 0.1070(13) Uani 0.352(8) d B 1
H6AA H 0.6744 1.0711 0.9109 0.128 Uiso 0.352(8) calc B 1
H6AB H 0.6549 1.1745 0.916 0.128 Uiso 0.352(8) calc B 1
C7A C 0.6957(9) 1.080(2) 1.0030(12) 0.1070(13) Uani 0.352(8) d B 1
H7AA H 0.6737 1.073 1.0003 0.128 Uiso 0.352(8) calc B 1
H7AB H 0.7077 1.0043 1.0117 0.128 Uiso 0.352(8) calc B 1
C8A C 0.7253(11) 1.158(3) 1.0514(13) 0.1070(13) Uani 0.352(8) d B 1
H8A1 H 0.7314 1.2183 1.0562 0.128 Uiso 0.352(8) d B 1
H8A2 H 0.7465 1.1203 1.0932 0.128 Uiso 0.352(8) d B 1
O2B O 0.7299(4) 1.1779(11) 1.0491(6) 0.1070(13) Uani 0.648(8) d B 2
C5B C 0.7077(5) 1.1621(13) 0.9835(7) 0.1070(13) Uani 0.648(8) d B 2
H5BA H 0.7261 1.1495 0.9789 0.128 Uiso 0.648(8) calc B 2
H5BB H 0.6913 1.2297 0.9583 0.128 Uiso 0.648(8) calc B 2
C6B C 0.6819(5) 1.0646(14) 0.9605(7) 0.1070(13) Uani 0.648(8) d B 2
H6BA H 0.681 1.017 0.9321 0.128 Uiso 0.648(8) calc B 2
H6BB H 0.6543 1.087 0.9374 0.128 Uiso 0.648(8) calc B 2
C7B C 0.7039(5) 1.0030(13) 1.0256(7) 0.1070(13) Uani 0.648(8) d B 2
H7BA H 0.6869 1.0019 1.0334 0.128 Uiso 0.648(8) calc B 2
H7BB H 0.7108 0.9246 1.0251 0.128 Uiso 0.648(8) calc B 2
C8B C 0.7401(5) 1.0692(12) 1.0744(6) 0.1070(13) Uani 0.648(8) d B 2
H8BA H 0.7478 1.0681 1.1153 0.128 Uiso 0.648(8) calc B 2
H8BB H 0.7627 1.0398 1.082 0.128 Uiso 0.648(8) calc B 2
O1C O 0.5842(3) 0.6644(11) 0.7553(6) 0.0830(14) Uani 0.515(4) d C 1
O2C O 0.5349(3) 0.5013(12) 0.6741(6) 0.0830(14) Uani 0.515(4) d C 1
O3C O 0.5155(3) 0.6926(10) 0.6577(6) 0.0830(14) Uani 0.515(4) d C 1
S2C S 0.54302(18) 0.6147(5) 0.7058(3) 0.0512(13) Uani 0.515(4) d C 1
F4C F 0.5606(4) 0.5152(12) 0.7956(6) 0.1254(18) Uani 0.515(4) d C 1
F5C F 0.5443(4) 0.6838(13) 0.7847(6) 0.1254(18) Uani 0.515(4) d C 1
F6C F 0.4999(3) 0.5556(12) 0.7227(5) 0.1254(18) Uani 0.515(4) d C 1
C2C C 0.5511(10) 0.525(3) 0.7559(13) 0.068(4) Uani 0.25 d C 1
O1D O 0.5885(3) 0.5988(12) 0.7508(6) 0.0830(14) Uani 0.485(4) d C 2
O2D O 0.5305(3) 0.4788(11) 0.6991(6) 0.0830(14) Uani 0.485(4) d C 2
O3D O 0.5392(3) 0.5813(10) 0.6462(6) 0.0830(14) Uani 0.485(4) d C 2
S2D S 0.54777(16) 0.5737(5) 0.6992(3) 0.0589(17) Uani 0.485(4) d C 2
F4D F 0.5261(4) 0.7178(14) 0.7438(6) 0.1254(18) Uani 0.485(4) d C 2
F5D F 0.5359(4) 0.7840(13) 0.6894(5) 0.1254(18) Uani 0.485(4) d C 2
F6D F 0.4849(4) 0.6769(13) 0.6470(6) 0.1254(18) Uani 0.485(4) d C 2
C2D C 0.5187(5) 0.6910(13) 0.6922(6) 0.068(4) Uani 0.5 d C 2
C2E C 0.5352(10) 0.597(3) 0.7527(13) 0.068(4) Uani 0.25 d . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.381(9) . ?
C1 N1 1.391(6) . ?
C1 C6 1.396(9) . ?
C2 C3 1.390(9) . ?
C2 H2 0.95 . ?
C3 C4 1.385(12) . ?
C3 H3 0.95 . ?
C4 C5 1.342(11) . ?
C4 H4 0.95 . ?
C5 C6 1.396(8) . ?
C5 H5 0.95 . ?
C6 N2 1.371(8) . ?
C7 N1 1.314(7) . ?
C7 N2 1.357(6) . ?
C7 C8 1.503(8) . ?
C8 N3 1.463(7) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 N3 1.470(6) . ?
C9 C10 1.491(8) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 S1 1.819(5) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 N2 1.464(8) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 S1 1.810(7) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.379(8) . ?
C13 C18 1.389(8) . ?
C13 N9 1.396(6) . ?
C14 C15 1.392(8) . ?
C14 H14 0.95 . ?
C15 C16 1.394(11) . ?
C15 H15 0.95 . ?
C16 C17 1.355(11) . ?
C16 H16 0.95 . ?
C17 C18 1.389(8) . ?
C17 H17 0.95 . ?
C18 N10 1.390(8) . ?
C19 N9 1.313(7) . ?
C19 N10 1.358(7) . ?
C19 C20 1.489(7) . ?
C20 N8 1.453(7) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 N8 1.458(6) . ?
C21 C22 1.516(7) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 S2 1.800(5) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 N10 1.462(8) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 S2 1.802(6) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 N6 1.384(6) . ?
C25 C26 1.387(8) . ?
C25 C30 1.396(7) . ?
C26 C27 1.378(8) . ?
C26 H26 0.95 . ?
C27 C28 1.400(10) . ?
C27 H27 0.95 . ?
C28 C29 1.362(9) . ?
C28 H28 0.95 . ?
C29 C30 1.389(8) . ?
C29 H29 0.95 . ?
C30 N7 1.378(7) . ?
C31 N6 1.328(6) . ?
C31 N7 1.348(6) . ?
C31 C32 1.491(7) . ?
C32 N8 1.472(6) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 N7 1.465(6) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 C35 1.372(12) . ?
C34 N4 1.386(8) . ?
C34 C39 1.414(12) . ?
C35 C36 1.408(10) . ?
C35 H35 0.95 . ?
C36 C37 1.386(16) . ?
C36 H36 0.95 . ?
C37 C38 1.361(16) . ?
C37 H37 0.95 . ?
C38 C39 1.416(10) . ?
C38 H38 0.95 . ?
C39 N5 1.374(11) . ?
C40 N4 1.343(10) . ?
C40 N5 1.357(8) . ?
C40 C41 1.458(11) . ?
C41 N3 1.462(7) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 N5 1.461(12) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
N1 Cu2 2.035(4) . ?
N3 Cu2 2.437(5) . ?
N4 Cu2 1.995(5) . ?
N6 Cu1 1.987(4) . ?
N8 Cu1 2.458(4) . ?
N9 Cu1 2.015(4) . ?
Cu1 S1 2.2107(14) . ?
Cu2 S2 2.1877(19) . ?
C51 F1 1.311(8) . ?
C51 F2 1.333(9) . ?
C51 F3 1.335(9) . ?
C51 S3 1.764(10) . ?
O1 S3 1.424(5) . ?
O2 S3 1.450(5) . ?
O3 S3 1.412(5) . ?
O1A C1A 1.382(11) . ?
O1A C4A 1.414(12) . ?
C1A C2A 1.663(15) . ?
C1A H1AA 0.99 . ?
C1A H1AB 0.99 . ?
C2A C3A 1.471(15) . ?
C2A H2AA 0.99 . ?
C2A H2AB 0.99 . ?
C3A C4A 1.684(15) . ?
C3A H3AA 0.99 . ?
C3A H3AB 0.99 . ?
C4A H4AA 0.99 . ?
C4A H4AB 0.99 . ?
O1B C4B 1.389(16) . ?
O1B C1B 1.396(13) . ?
C1B C2B 1.698(18) . ?
C1B H1BA 0.99 . ?
C1B H1BB 0.99 . ?
C2B C3B 1.456(15) . ?
C2B H2BA 0.99 . ?
C2B H2BB 0.99 . ?
C3B C4B 1.711(18) . ?
C3B H3BA 0.99 . ?
C3B H3BB 0.99 . ?
C4B H4BA 0.99 . ?
C4B H4BB 0.99 . ?
O2A C8A 1.432(18) . ?
O2A C5A 1.445(17) . ?
O2A H8A1 1.2072 . ?
C5A C6A 1.437(19) . ?
C5A H5AA 0.99 . ?
C5A H5AB 0.99 . ?
C6A C7A 1.58(2) . ?
C6A H6AA 0.99 . ?
C6A H6AB 0.99 . ?
C7A C8A 1.43(2) . ?
C7A H7AA 0.99 . ?
C7A H7AB 0.99 . ?
C8A H8A1 0.7426 . ?
C8A H8A2 0.99 . ?
O2B C8B 1.396(16) . ?
O2B C5B 1.420(13) . ?
C5B C6B 1.454(16) . ?
C5B H5BA 0.99 . ?
C5B H5BB 0.99 . ?
C6B C7B 1.58(2) . ?
C6B H6BA 0.99 . ?
C6B H6BB 0.99 . ?
C7B C8B 1.457(16) . ?
C7B H7BA 0.99 . ?
C7B H7BB 0.99 . ?
C8B H8BA 0.99 . ?
C8B H8BB 0.99 . ?
O1C S2C 1.495(12) . ?
O2C S2C 1.528(13) . ?
O3C S2C 1.395(12) . ?
S2C C2C 1.64(3) . ?
S2C C2E 1.69(3) . ?
F4C C2C 0.92(2) . ?
F4C C2E 1.35(4) . ?
F5C C2E 1.26(3) . ?
F6C C2E 1.31(3) . ?
F6C F6C 1.61(2) 2_656 ?
F6C C2C 1.90(4) . ?
C2C C2E 1.10(4) . ?
O1D S2D 1.399(12) . ?
O2D S2D 1.394(13) . ?
O3D S2D 1.319(13) . ?
S2D C2D 1.87(2) . ?
S2D C2E 2.08(3) . ?
F4D C2D 1.345(18) . ?
F4D C2E 1.47(4) . ?
F5D C2D 1.411(18) . ?
F6D C2D 1.156(18) . ?
C2D C2E 1.76(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
C2 C1 N1 130.2(6) . . ?
C2 C1 C6 121.1(5) . . ?
N1 C1 C6 108.6(6) . . ?
C1 C2 C3 116.0(7) . . ?
C1 C2 H2 122 . . ?
C3 C2 H2 122 . . ?
C4 C3 C2 122.6(8) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C5 C4 C3 121.3(6) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 117.9(7) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
N2 C6 C5 132.7(7) . . ?
N2 C6 C1 106.2(5) . . ?
C5 C6 C1 121.1(7) . . ?
N1 C7 N2 112.7(5) . . ?
N1 C7 C8 123.8(5) . . ?
N2 C7 C8 123.4(5) . . ?
N3 C8 C7 107.8(5) . . ?
N3 C8 H8A 110.1 . . ?
C7 C8 H8A 110.1 . . ?
N3 C8 H8B 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.5 . . ?
N3 C9 C10 111.5(4) . . ?
N3 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N3 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108 . . ?
C9 C10 S1 109.8(3) . . ?
C9 C10 H10A 109.7 . . ?
S1 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
S1 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.6(5) . . ?
C14 C13 N9 130.5(5) . . ?
C18 C13 N9 108.9(5) . . ?
C13 C14 C15 116.5(6) . . ?
C13 C14 H14 121.7 . . ?
C15 C14 H14 121.7 . . ?
C14 C15 C16 121.5(7) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 122.6(6) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C16 C17 C18 115.6(7) . . ?
C16 C17 H17 122.2 . . ?
C18 C17 H17 122.2 . . ?
C17 C18 C13 123.2(7) . . ?
C17 C18 N10 130.6(6) . . ?
C13 C18 N10 106.2(5) . . ?
N9 C19 N10 113.1(5) . . ?
N9 C19 C20 123.2(4) . . ?
N10 C19 C20 123.6(5) . . ?
N8 C20 C19 109.7(4) . . ?
N8 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
N8 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
N8 C21 C22 110.9(4) . . ?
N8 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
N8 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108 . . ?
C21 C22 S2 110.4(4) . . ?
C21 C22 H22A 109.6 . . ?
S2 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
S2 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
N10 C23 H23A 109.5 . . ?
N10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 C26 130.6(5) . . ?
N6 C25 C30 109.0(4) . . ?
C26 C25 C30 120.4(5) . . ?
C27 C26 C25 118.0(6) . . ?
C27 C26 H26 121 . . ?
C25 C26 H26 121 . . ?
C26 C27 C28 120.8(6) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 121.9(6) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C30 117.4(6) . . ?
C28 C29 H29 121.3 . . ?
C30 C29 H29 121.3 . . ?
N7 C30 C29 132.6(5) . . ?
N7 C30 C25 105.8(4) . . ?
C29 C30 C25 121.6(5) . . ?
N6 C31 N7 112.2(5) . . ?
N6 C31 C32 121.8(4) . . ?
N7 C31 C32 126.0(4) . . ?
N8 C32 C31 109.0(4) . . ?
N8 C32 H32A 109.9 . . ?
C31 C32 H32A 109.9 . . ?
N8 C32 H32B 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
N7 C33 H33A 109.5 . . ?
N7 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N7 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N4 130.4(8) . . ?
C35 C34 C39 123.4(7) . . ?
N4 C34 C39 106.1(8) . . ?
C34 C35 C36 115.6(10) . . ?
C34 C35 H35 122.2 . . ?
C36 C35 H35 122.2 . . ?
C37 C36 C35 121.3(10) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 C36 123.6(8) . . ?
C38 C37 H37 118.2 . . ?
C36 C37 H37 118.2 . . ?
C37 C38 C39 116.3(10) . . ?
C37 C38 H38 121.8 . . ?
C39 C38 H38 121.8 . . ?
N5 C39 C34 108.6(6) . . ?
N5 C39 C38 131.5(10) . . ?
C34 C39 C38 119.7(10) . . ?
N4 C40 N5 112.0(8) . . ?
N4 C40 C41 124.3(6) . . ?
N5 C40 C41 123.7(8) . . ?
C40 C41 N3 110.1(6) . . ?
C40 C41 H41A 109.6 . . ?
N3 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
N3 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
N5 C42 H42A 109.5 . . ?
N5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C7 N1 C1 105.6(5) . . ?
C7 N1 Cu2 119.6(3) . . ?
C1 N1 Cu2 134.1(4) . . ?
C7 N2 C6 106.8(5) . . ?
C7 N2 C11 126.5(5) . . ?
C6 N2 C11 126.7(5) . . ?
C41 N3 C8 110.0(4) . . ?
C41 N3 C9 110.6(4) . . ?
C8 N3 C9 113.6(4) . . ?
C41 N3 Cu2 102.0(4) . . ?
C8 N3 Cu2 107.7(3) . . ?
C9 N3 Cu2 112.3(3) . . ?
C40 N4 C34 107.3(7) . . ?
C40 N4 Cu2 115.8(4) . . ?
C34 N4 Cu2 136.3(6) . . ?
C40 N5 C39 105.9(8) . . ?
C40 N5 C42 126.2(8) . . ?
C39 N5 C42 127.7(6) . . ?
C31 N6 C25 105.6(4) . . ?
C31 N6 Cu1 118.0(3) . . ?
C25 N6 Cu1 136.1(3) . . ?
C31 N7 C30 107.3(4) . . ?
C31 N7 C33 127.2(5) . . ?
C30 N7 C33 125.5(4) . . ?
C20 N8 C21 114.7(4) . . ?
C20 N8 C32 110.5(4) . . ?
C21 N8 C32 111.0(4) . . ?
C20 N8 Cu1 107.2(3) . . ?
C21 N8 Cu1 112.0(3) . . ?
C32 N8 Cu1 100.5(3) . . ?
C19 N9 C13 105.6(4) . . ?
C19 N9 Cu1 121.0(3) . . ?
C13 N9 Cu1 133.5(4) . . ?
C19 N10 C18 106.3(5) . . ?
C19 N10 C23 127.1(5) . . ?
C18 N10 C23 126.6(5) . . ?
N6 Cu1 N9 121.73(16) . . ?
N6 Cu1 S1 122.53(13) . . ?
N9 Cu1 S1 113.58(12) . . ?
N6 Cu1 N8 76.49(15) . . ?
N9 Cu1 N8 74.79(15) . . ?
S1 Cu1 N8 135.31(10) . . ?
N4 Cu2 N1 114.7(2) . . ?
N4 Cu2 S2 130.8(2) . . ?
N1 Cu2 S2 111.75(14) . . ?
N4 Cu2 N3 76.8(2) . . ?
N1 Cu2 N3 74.26(17) . . ?
S2 Cu2 N3 132.28(11) . . ?
C12 S1 C10 99.5(3) . . ?
C12 S1 Cu1 105.4(2) . . ?
C10 S1 Cu1 114.03(17) . . ?
C22 S2 C24 99.1(3) . . ?
C22 S2 Cu2 113.10(19) . . ?
C24 S2 Cu2 109.1(2) . . ?
F1 C51 F2 107.7(6) . . ?
F1 C51 F3 108.7(7) . . ?
F2 C51 F3 105.4(7) . . ?
F1 C51 S3 113.1(6) . . ?
F2 C51 S3 108.5(7) . . ?
F3 C51 S3 113.1(5) . . ?
O3 S3 O1 117.3(3) . . ?
O3 S3 O2 112.6(4) . . ?
O1 S3 O2 112.1(4) . . ?
O3 S3 C51 106.1(4) . . ?
O1 S3 C51 104.1(4) . . ?
O2 S3 C51 102.9(4) . . ?
C1A O1A C4A 109.6(11) . . ?
O1A C1A C2A 104.9(9) . . ?
O1A C1A H1AA 110.8 . . ?
C2A C1A H1AA 110.8 . . ?
O1A C1A H1AB 110.8 . . ?
C2A C1A H1AB 110.8 . . ?
H1AA C1A H1AB 108.8 . . ?
C3A C2A C1A 103.9(9) . . ?
C3A C2A H2AA 111 . . ?
C1A C2A H2AA 111 . . ?
C3A C2A H2AB 111 . . ?
C1A C2A H2AB 111 . . ?
H2AA C2A H2AB 109 . . ?
C2A C3A C4A 97.4(9) . . ?
C2A C3A H3AA 112.3 . . ?
C4A C3A H3AA 112.3 . . ?
C2A C3A H3AB 112.3 . . ?
C4A C3A H3AB 112.3 . . ?
H3AA C3A H3AB 109.9 . . ?
O1A C4A C3A 100.5(10) . . ?
O1A C4A H4AA 111.7 . . ?
C3A C4A H4AA 111.7 . . ?
O1A C4A H4AB 111.7 . . ?
C3A C4A H4AB 111.7 . . ?
H4AA C4A H4AB 109.4 . . ?
C4B O1B C1B 108.5(19) . . ?
O1B C1B C2B 102.2(15) . . ?
O1B C1B H1BA 111.3 . . ?
C2B C1B H1BA 111.3 . . ?
O1B C1B H1BB 111.3 . . ?
C2B C1B H1BB 111.3 . . ?
H1BA C1B H1BB 109.2 . . ?
C3B C2B C1B 100.5(13) . . ?
C3B C2B H2BA 111.7 . . ?
C1B C2B H2BA 111.7 . . ?
C3B C2B H2BB 111.7 . . ?
C1B C2B H2BB 111.7 . . ?
H2BA C2B H2BB 109.4 . . ?
C2B C3B C4B 103.8(12) . . ?
C2B C3B H3BA 111 . . ?
C4B C3B H3BA 111 . . ?
C2B C3B H3BB 111 . . ?
C4B C3B H3BB 111 . . ?
H3BA C3B H3BB 109 . . ?
O1B C4B C3B 104.8(13) . . ?
O1B C4B H4BA 110.8 . . ?
C3B C4B H4BA 110.8 . . ?
O1B C4B H4BB 110.8 . . ?
C3B C4B H4BB 110.8 . . ?
H4BA C4B H4BB 108.9 . . ?
C8A O2A C5A 111.0(19) . . ?
C8A O2A H8A1 31.2 . . ?
C5A O2A H8A1 120.2 . . ?
C6A C5A O2A 105.3(16) . . ?
C6A C5A H5AA 110.7 . . ?
O2A C5A H5AA 110.7 . . ?
C6A C5A H5AB 110.7 . . ?
O2A C5A H5AB 110.7 . . ?
H5AA C5A H5AB 108.8 . . ?
C5A C6A C7A 105.9(13) . . ?
C5A C6A H6AA 110.6 . . ?
C7A C6A H6AA 110.6 . . ?
C5A C6A H6AB 110.6 . . ?
C7A C6A H6AB 110.6 . . ?
H6AA C6A H6AB 108.7 . . ?
C8A C7A C6A 103.6(16) . . ?
C8A C7A H7AA 111 . . ?
C6A C7A H7AA 111 . . ?
C8A C7A H7AB 111 . . ?
C6A C7A H7AB 111 . . ?
H7AA C7A H7AB 109 . . ?
C7A C8A O2A 104.3(18) . . ?
C7A C8A H8A1 142.4 . . ?
O2A C8A H8A1 57.4 . . ?
C7A C8A H8A2 110.7 . . ?
O2A C8A H8A2 111 . . ?
H8A1 C8A H8A2 106.8 . . ?
C8B O2B C5B 104.4(13) . . ?
O2B C5B C6B 107.7(13) . . ?
O2B C5B H5BA 110.2 . . ?
C6B C5B H5BA 110.2 . . ?
O2B C5B H5BB 110.2 . . ?
C6B C5B H5BB 110.2 . . ?
H5BA C5B H5BB 108.5 . . ?
C5B C6B C7B 101.2(10) . . ?
C5B C6B H6BA 111.5 . . ?
C7B C6B H6BA 111.5 . . ?
C5B C6B H6BB 111.5 . . ?
C7B C6B H6BB 111.5 . . ?
H6BA C6B H6BB 109.4 . . ?
C8B C7B C6B 104.4(11) . . ?
C8B C7B H7BA 110.9 . . ?
C6B C7B H7BA 110.9 . . ?
C8B C7B H7BB 110.9 . . ?
C6B C7B H7BB 110.9 . . ?
H7BA C7B H7BB 108.9 . . ?
O2B C8B C7B 104.7(13) . . ?
O2B C8B H8BA 110.8 . . ?
C7B C8B H8BA 110.8 . . ?
O2B C8B H8BB 110.8 . . ?
C7B C8B H8BB 110.8 . . ?
H8BA C8B H8BB 108.9 . . ?
O3C S2C O1C 111.0(8) . . ?
O3C S2C O2C 108.2(8) . . ?
O1C S2C O2C 122.2(7) . . ?
O3C S2C C2C 143.7(15) . . ?
O1C S2C C2C 93.9(12) . . ?
O2C S2C C2C 77.1(12) . . ?
O3C S2C C2E 109.5(15) . . ?
O1C S2C C2E 98.2(11) . . ?
O2C S2C C2E 106.8(12) . . ?
C2C S2C C2E 38.5(15) . . ?
C2C F4C C2E 54(2) . . ?
C2E F6C F6C 103.3(15) . 2_656 ?
C2E F6C C2C 34.2(16) . . ?
F6C F6C C2C 113.0(12) 2_656 . ?
F4C C2C C2E 83(3) . . ?
F4C C2C S2C 146(3) . . ?
C2E C2C S2C 73(2) . . ?
F4C C2C F6C 88(3) . . ?
C2E C2C F6C 42(2) . . ?
S2C C2C F6C 91.1(18) . . ?
O3D S2D O2D 111.9(9) . . ?
O3D S2D O1D 107.6(8) . . ?
O2D S2D O1D 121.9(8) . . ?
O3D S2D C2D 103.9(8) . . ?
O2D S2D C2D 102.4(8) . . ?
O1D S2D C2D 107.4(8) . . ?
O3D S2D C2E 153.1(12) . . ?
O2D S2D C2E 67.5(10) . . ?
O1D S2D C2E 93.6(11) . . ?
C2D S2D C2E 52.7(11) . . ?
C2D F4D C2E 77.2(14) . . ?
F6D C2D F4D 112.0(17) . . ?
F6D C2D F5D 115.4(15) . . ?
F4D C2D F5D 100.9(12) . . ?
F6D C2D C2E 109.4(15) . . ?
F4D C2D C2E 54.6(13) . . ?
F5D C2D C2E 134.8(15) . . ?
F6D C2D S2D 109.1(12) . . ?
F4D C2D S2D 118.6(13) . . ?
F5D C2D S2D 100.3(12) . . ?
C2E C2D S2D 69.8(14) . . ?
C2C C2E F5C 137(4) . . ?
C2C C2E F6C 104(3) . . ?
F5C C2E F6C 114(3) . . ?
C2C C2E F4C 42.7(19) . . ?
F5C C2E F4C 106(2) . . ?
F6C C2E F4C 103(2) . . ?
C2C C2E S2C 68(2) . . ?
F5C C2E S2C 111.0(19) . . ?
F6C C2E S2C 114.6(17) . . ?
F4C C2E S2C 107(3) . . ?
F4D C2E C2D 48.2(12) . . ?
F4D C2E S2D 101.5(14) . . ?
C2D C2E S2D 57.5(10) . . ?

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
N1 C1 C2 C3 -179.6(6) . . . . ?
C6 C1 C2 C3 0.1(10) . . . . ?
C1 C2 C3 C4 0.0(12) . . . . ?
C2 C3 C4 C5 -0.1(13) . . . . ?
C3 C4 C5 C6 0.1(11) . . . . ?
C4 C5 C6 N2 -179.3(7) . . . . ?
C4 C5 C6 C1 0.0(9) . . . . ?
C2 C1 C6 N2 179.4(6) . . . . ?
N1 C1 C6 N2 -0.9(6) . . . . ?
C2 C1 C6 C5 -0.1(9) . . . . ?
N1 C1 C6 C5 179.6(5) . . . . ?
N1 C7 C8 N3 15.5(7) . . . . ?
N2 C7 C8 N3 -167.2(5) . . . . ?
N3 C9 C10 S1 162.9(4) . . . . ?
C18 C13 C14 C15 -0.9(7) . . . . ?
N9 C13 C14 C15 -179.4(5) . . . . ?
C13 C14 C15 C16 1.3(8) . . . . ?
C14 C15 C16 C17 -1.2(9) . . . . ?
C15 C16 C17 C18 0.6(9) . . . . ?
C16 C17 C18 C13 -0.2(8) . . . . ?
C16 C17 C18 N10 179.5(5) . . . . ?
C14 C13 C18 C17 0.4(8) . . . . ?
N9 C13 C18 C17 179.2(5) . . . . ?
C14 C13 C18 N10 -179.4(4) . . . . ?
N9 C13 C18 N10 -0.6(5) . . . . ?
N9 C19 C20 N8 18.2(6) . . . . ?
N10 C19 C20 N8 -164.1(4) . . . . ?
N8 C21 C22 S2 164.4(4) . . . . ?
N6 C25 C26 C27 -176.3(5) . . . . ?
C30 C25 C26 C27 1.0(7) . . . . ?
C25 C26 C27 C28 -1.0(8) . . . . ?
C26 C27 C28 C29 0.3(9) . . . . ?
C27 C28 C29 C30 0.5(8) . . . . ?
C28 C29 C30 N7 177.3(5) . . . . ?
C28 C29 C30 C25 -0.5(7) . . . . ?
N6 C25 C30 N7 -0.7(5) . . . . ?
C26 C25 C30 N7 -178.5(4) . . . . ?
N6 C25 C30 C29 177.6(4) . . . . ?
C26 C25 C30 C29 -0.2(7) . . . . ?
N6 C31 C32 N8 33.3(6) . . . . ?
N7 C31 C32 N8 -146.5(4) . . . . ?
N4 C34 C35 C36 -179.6(6) . . . . ?
C39 C34 C35 C36 1.5(9) . . . . ?
C34 C35 C36 C37 -1.0(9) . . . . ?
C35 C36 C37 C38 1.3(11) . . . . ?
C36 C37 C38 C39 -1.8(11) . . . . ?
C35 C34 C39 N5 -178.8(5) . . . . ?
N4 C34 C39 N5 2.1(6) . . . . ?
C35 C34 C39 C38 -2.1(9) . . . . ?
N4 C34 C39 C38 178.8(5) . . . . ?
C37 C38 C39 N5 177.9(7) . . . . ?
C37 C38 C39 C34 2.1(10) . . . . ?
N4 C40 C41 N3 23.1(8) . . . . ?
N5 C40 C41 N3 -160.2(5) . . . . ?
N2 C7 N1 C1 0.6(6) . . . . ?
C8 C7 N1 C1 178.2(5) . . . . ?
N2 C7 N1 Cu2 -170.8(3) . . . . ?
C8 C7 N1 Cu2 6.7(7) . . . . ?
C2 C1 N1 C7 179.9(7) . . . . ?
C6 C1 N1 C7 0.2(6) . . . . ?
C2 C1 N1 Cu2 -10.5(10) . . . . ?
C6 C1 N1 Cu2 169.8(4) . . . . ?
N1 C7 N2 C6 -1.2(6) . . . . ?
C8 C7 N2 C6 -178.8(5) . . . . ?
N1 C7 N2 C11 179.4(5) . . . . ?
C8 C7 N2 C11 1.9(9) . . . . ?
C5 C6 N2 C7 -179.4(6) . . . . ?
C1 C6 N2 C7 1.3(6) . . . . ?
C5 C6 N2 C11 -0.1(10) . . . . ?
C1 C6 N2 C11 -179.4(6) . . . . ?
C40 C41 N3 C8 -145.9(5) . . . . ?
C40 C41 N3 C9 87.8(6) . . . . ?
C40 C41 N3 Cu2 -31.8(5) . . . . ?
C7 C8 N3 C41 85.6(6) . . . . ?
C7 C8 N3 C9 -149.9(5) . . . . ?
C7 C8 N3 Cu2 -24.8(5) . . . . ?
C10 C9 N3 C41 -170.5(5) . . . . ?
C10 C9 N3 C8 65.3(6) . . . . ?
C10 C9 N3 Cu2 -57.3(5) . . . . ?
N5 C40 N4 C34 0.3(7) . . . . ?
C41 C40 N4 C34 177.4(5) . . . . ?
N5 C40 N4 Cu2 -172.1(4) . . . . ?
C41 C40 N4 Cu2 5.0(8) . . . . ?
C35 C34 N4 C40 179.5(6) . . . . ?
C39 C34 N4 C40 -1.5(6) . . . . ?
C35 C34 N4 Cu2 -10.4(10) . . . . ?
C39 C34 N4 Cu2 168.6(4) . . . . ?
N4 C40 N5 C39 1.0(7) . . . . ?
C41 C40 N5 C39 -176.1(6) . . . . ?
N4 C40 N5 C42 176.7(6) . . . . ?
C41 C40 N5 C42 -0.3(10) . . . . ?
C34 C39 N5 C40 -1.9(7) . . . . ?
C38 C39 N5 C40 -178.0(7) . . . . ?
C34 C39 N5 C42 -177.6(6) . . . . ?
C38 C39 N5 C42 6.3(12) . . . . ?
N7 C31 N6 C25 0.8(5) . . . . ?
C32 C31 N6 C25 -179.0(4) . . . . ?
N7 C31 N6 Cu1 176.0(3) . . . . ?
C32 C31 N6 Cu1 -3.8(5) . . . . ?
C26 C25 N6 C31 177.5(5) . . . . ?
C30 C25 N6 C31 0.0(5) . . . . ?
C26 C25 N6 Cu1 3.6(8) . . . . ?
C30 C25 N6 Cu1 -173.9(3) . . . . ?
N6 C31 N7 C30 -1.3(5) . . . . ?
C32 C31 N7 C30 178.5(4) . . . . ?
N6 C31 N7 C33 176.1(4) . . . . ?
C32 C31 N7 C33 -4.1(7) . . . . ?
C29 C30 N7 C31 -176.9(5) . . . . ?
C25 C30 N7 C31 1.2(5) . . . . ?
C29 C30 N7 C33 5.7(8) . . . . ?
C25 C30 N7 C33 -176.3(4) . . . . ?
C19 C20 N8 C21 -145.8(4) . . . . ?
C19 C20 N8 C32 87.9(5) . . . . ?
C19 C20 N8 Cu1 -20.7(4) . . . . ?
C22 C21 N8 C20 66.7(6) . . . . ?
C22 C21 N8 C32 -167.2(4) . . . . ?
C22 C21 N8 Cu1 -55.8(5) . . . . ?
C31 C32 N8 C20 -150.3(4) . . . . ?
C31 C32 N8 C21 81.4(5) . . . . ?
C31 C32 N8 Cu1 -37.3(4) . . . . ?
N10 C19 N9 C13 -1.2(5) . . . . ?
C20 C19 N9 C13 176.7(4) . . . . ?
N10 C19 N9 Cu1 179.4(3) . . . . ?
C20 C19 N9 Cu1 -2.7(6) . . . . ?
C14 C13 N9 C19 179.7(5) . . . . ?
C18 C13 N9 C19 1.1(5) . . . . ?
C14 C13 N9 Cu1 -0.9(8) . . . . ?
C18 C13 N9 Cu1 -179.6(3) . . . . ?
N9 C19 N10 C18 0.9(5) . . . . ?
C20 C19 N10 C18 -177.0(4) . . . . ?
N9 C19 N10 C23 179.0(5) . . . . ?
C20 C19 N10 C23 1.1(8) . . . . ?
C17 C18 N10 C19 -179.9(5) . . . . ?
C13 C18 N10 C19 -0.1(5) . . . . ?
C17 C18 N10 C23 2.0(9) . . . . ?
C13 C18 N10 C23 -178.3(5) . . . . ?
C9 C10 S1 C12 169.7(4) . . . . ?
C9 C10 S1 Cu1 -78.6(4) . . . . ?
C21 C22 S2 C24 172.2(4) . . . . ?
C21 C22 S2 Cu2 -72.4(4) . . . . ?
F1 C51 S3 O3 179.3(6) . . . . ?
F2 C51 S3 O3 -61.3(6) . . . . ?
F3 C51 S3 O3 55.3(6) . . . . ?
F1 C51 S3 O1 -56.3(6) . . . . ?
F2 C51 S3 O1 63.2(6) . . . . ?
F3 C51 S3 O1 179.7(5) . . . . ?
F1 C51 S3 O2 60.8(7) . . . . ?
F2 C51 S3 O2 -179.7(5) . . . . ?
F3 C51 S3 O2 -63.2(6) . . . . ?
C4A O1A C1A C2A -23.2(16) . . . . ?
O1A C1A C2A C3A -10.6(17) . . . . ?
C1A C2A C3A C4A 32.7(15) . . . . ?
C1A O1A C4A C3A 44.1(15) . . . . ?
C2A C3A C4A O1A -47.4(14) . . . . ?
C4B O1B C1B C2B 45(3) . . . . ?
O1B C1B C2B C3B -41(3) . . . . ?
C1B C2B C3B C4B 21(3) . . . . ?
C1B O1B C4B C3B -32(3) . . . . ?
C2B C3B C4B O1B 2(4) . . . . ?
C8A O2A C5A C6A -15(3) . . . . ?
O2A C5A C6A C7A -5(3) . . . . ?
C5A C6A C7A C8A 23(3) . . . . ?
C6A C7A C8A O2A -31(3) . . . . ?
C5A O2A C8A C7A 30(4) . . . . ?
C8B O2B C5B C6B 40.0(18) . . . . ?
O2B C5B C6B C7B -20.6(18) . . . . ?
C5B C6B C7B C8B -4.5(17) . . . . ?
C5B O2B C8B C7B -42.1(17) . . . . ?
C6B C7B C8B O2B 28.3(17) . . . . ?
C2E F4C C2C S2C 47(5) . . . . ?
C2E F4C C2C F6C -42(2) . . . . ?
O3C S2C C2C F4C -85(6) . . . . ?
O1C S2C C2C F4C 49(6) . . . . ?
O2C S2C C2C F4C 171(7) . . . . ?
C2E S2C C2C F4C -49(6) . . . . ?
O3C S2C C2C C2E -36(3) . . . . ?
O1C S2C C2C C2E 98(2) . . . . ?
O2C S2C C2C C2E -140(2) . . . . ?
O3C S2C C2C F6C 2(2) . . . . ?
O1C S2C C2C F6C 136.8(10) . . . . ?
O2C S2C C2C F6C -101.1(10) . . . . ?
C2E S2C C2C F6C 38.6(19) . . . . ?
C2E F4D C2D F6D 99(2) . . . . ?
C2E F4D C2D F5D -138.0(19) . . . . ?
C2E F4D C2D S2D -29.8(17) . . . . ?
O3D S2D C2D F6D 60.9(13) . . . . ?
O2D S2D C2D F6D -55.7(13) . . . . ?
O1D S2D C2D F6D 174.7(12) . . . . ?
C2E S2D C2D F6D -104.3(16) . . . . ?
O3D S2D C2D F4D -169.3(11) . . . . ?
O2D S2D C2D F4D 74.1(13) . . . . ?
O1D S2D C2D F4D -55.4(14) . . . . ?
C2E S2D C2D F4D 25.5(13) . . . . ?
O3D S2D C2D F5D -60.7(10) . . . . ?
O2D S2D C2D F5D -177.3(9) . . . . ?
O1D S2D C2D F5D 53.1(11) . . . . ?
C2E S2D C2D F5D 134.1(14) . . . . ?
O3D S2D C2D C2E 165.2(11) . . . . ?
O2D S2D C2D C2E 48.6(12) . . . . ?
O1D S2D C2D C2E -81.0(12) . . . . ?
F4C C2C C2E F5C 57(4) . . . . ?
S2C C2C C2E F5C -98(4) . . . . ?
F6C C2C C2E F5C 151(5) . . . . ?
F4C C2C C2E F6C -94(2) . . . . ?
S2C C2C C2E F6C 111.3(18) . . . . ?
S2C C2C C2E F4C -155(2) . . . . ?
F6C C2C C2E F4C 94(2) . . . . ?
F4C C2C C2E F4D 123(6) . . . . ?
S2C C2C C2E F4D -32(6) . . . . ?
F6C C2C C2E F4D -143(7) . . . . ?
F4C C2C C2E S2C 155(2) . . . . ?
F6C C2C C2E S2C -111.3(18) . . . . ?
F4C C2C C2E C2D 163(2) . . . . ?
S2C C2C C2E C2D 7.9(18) . . . . ?
F6C C2C C2E C2D -103(3) . . . . ?
F4C C2C C2E S2D 160(3) . . . . ?
S2C C2C C2E S2D 5.1(9) . . . . ?
F6C C2C C2E S2D -106.2(18) . . . . ?
F6C F6C C2E C2C 111(2) 2_656 . . . ?
F6C F6C C2E F5C -47(3) 2_656 . . . ?
C2C F6C C2E F5C -159(4) . . . . ?
F6C F6C C2E F4C 68(2) 2_656 . . . ?
C2C F6C C2E F4C -44(2) . . . . ?
F6C F6C C2E F4D -85.9(14) 2_656 . . . ?
C2C F6C C2E F4D 163(3) . . . . ?
F6C F6C C2E S2C -176.5(18) 2_656 . . . ?
C2C F6C C2E S2C 72(3) . . . . ?
F6C F6C C2E C2D -134.6(12) 2_656 . . . ?
C2C F6C C2E C2D 114(3) . . . . ?
F6C F6C C2E S2D 167.6(14) 2_656 . . . ?
C2C F6C C2E S2D 56(2) . . . . ?
C2C F4C C2E F5C -143(4) . . . . ?
C2C F4C C2E F6C 97(3) . . . . ?
C2C F4C C2E F4D -134(6) . . . . ?
C2C F4C C2E S2C -25(2) . . . . ?
C2C F4C C2E C2D -34(4) . . . . ?
C2C F4C C2E S2D -16(2) . . . . ?
C2D F4D C2E C2C 53(6) . . . . ?
C2D F4D C2E F5C 154(2) . . . . ?
C2D F4D C2E F6C -90.5(16) . . . . ?
C2D F4D C2E F4C 139(5) . . . . ?
C2D F4D C2E S2C 23.8(11) . . . . ?
C2D F4D C2E S2D 23.6(13) . . . . ?
O3C S2C C2E C2C 158(2) . . . . ?
O1C S2C C2E C2C -86(2) . . . . ?
O2C S2C C2E C2C 41(2) . . . . ?
O3C S2C C2E F5C -68(3) . . . . ?
O1C S2C C2E F5C 47(3) . . . . ?
O2C S2C C2E F5C 175(2) . . . . ?
C2C S2C C2E F5C 133(4) . . . . ?
O3C S2C C2E F6C 62(3) . . . . ?
O1C S2C C2E F6C 178(2) . . . . ?
O2C S2C C2E F6C -54(3) . . . . ?
C2C S2C C2E F6C -96(3) . . . . ?
O3C S2C C2E F4C 175.9(14) . . . . ?
O1C S2C C2E F4C -68.3(17) . . . . ?
O2C S2C C2E F4C 59.0(18) . . . . ?
C2C S2C C2E F4C 17.7(17) . . . . ?
O3C S2C C2E F4D -36.9(16) . . . . ?
O1C S2C C2E F4D 78.9(14) . . . . ?
O2C S2C C2E F4D -153.8(11) . . . . ?
C2C S2C C2E F4D 165(3) . . . . ?
O3C S2C C2E C2D -11.1(11) . . . . ?
O1C S2C C2E C2D 104.7(9) . . . . ?
O2C S2C C2E C2D -128.0(9) . . . . ?
C2C S2C C2E C2D -169(2) . . . . ?
O3C S2C C2E S2D 142.3(18) . . . . ?
O1C S2C C2E S2D -101.8(16) . . . . ?
O2C S2C C2E S2D 25.4(11) . . . . ?
C2C S2C C2E S2D -16(3) . . . . ?
F6D C2D C2E C2C 101(3) . . . . ?
F4D C2D C2E C2C -155(3) . . . . ?
F5D C2D C2E C2C -87(3) . . . . ?
S2D C2D C2E C2C -3(2) . . . . ?
F6D C2D C2E F5C -120(2) . . . . ?
F4D C2D C2E F5C -16.4(13) . . . . ?
F5D C2D C2E F5C 51(3) . . . . ?
S2D C2D C2E F5C 136(2) . . . . ?
F6D C2D C2E F6C -7(3) . . . . ?
F4D C2D C2E F6C 97(2) . . . . ?
F5D C2D C2E F6C 165.0(19) . . . . ?
S2D C2D C2E F6C -110.6(19) . . . . ?
F6D C2D C2E F4C 126(4) . . . . ?
F4D C2D C2E F4C -131(4) . . . . ?
F5D C2D C2E F4C -63(5) . . . . ?
S2D C2D C2E F4C 22(4) . . . . ?
F6D C2D C2E F4D -103.7(19) . . . . ?
F5D C2D C2E F4D 68(3) . . . . ?
S2D C2D C2E F4D 152.3(15) . . . . ?
F6D C2D C2E S2C 111.9(15) . . . . ?
F4D C2D C2E S2C -144.4(16) . . . . ?
F5D C2D C2E S2C -77(2) . . . . ?
S2D C2D C2E S2C 7.9(5) . . . . ?
F6D C2D C2E S2D 103.9(15) . . . . ?
F4D C2D C2E S2D -152.3(15) . . . . ?
F5D C2D C2E S2D -84(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8B O3 0.99 2.53 3.444(8) 154.4 4_646
C8 H8B F3 0.99 2.63 3.319(7) 127 4_646
C10 H10B O3 0.99 2.64 3.607(7) 166.2 4_646
C11 H11B F2 0.98 2.6 3.183(9) 118.2 4_646
C12 H12A O2 0.98 2.35 3.220(8) 147.5 4_646
C14 H14 O1A 0.95 2.33 3.179(12) 148.9 .
C14 H14 O1B 0.95 2.43 3.30(2) 151.9 .
C17 H17 F6C 0.95 2.42 3.203(12) 139.2 5_666
C17 H17 O2D 0.95 2.58 3.092(13) 114 5_666
C20 H20B O1 0.99 2.44 3.417(7) 167 1_545
C21 H21A O1C 0.99 2.44 3.248(13) 138.7 .
C21 H21A O1D 0.99 2.41 3.341(14) 156.1 .
C21 H21A O3D 0.99 2.47 3.324(12) 143.9 .
C21 H21A S2D 0.99 2.94 3.881(8) 158.8 .
C22 H22B O1 0.99 2.5 3.483(8) 170.3 1_545
C23 H23A O2C 0.98 2.58 3.319(13) 132.4 5_666
C23 H23A O3D 0.98 2.54 3.177(13) 122.7 5_666
C23 H23A F6D 0.98 2.56 3.491(13) 159.2 5_666
C23 H23C F2 0.98 2.38 3.129(8) 133.1 1_545
C32 H32A O3C 0.99 2.6 3.587(13) 175.3 .
C32 H32A O3D 0.99 2.61 3.386(13) 135.1 .
C32 H32A F5D 0.99 2.6 3.484(12) 148.3 .
C33 H33B O3C 0.98 2.61 3.576(14) 169.5 .
C33 H33B F5D 0.98 2.27 3.082(16) 140.1 .
C38 H38 O2D 0.95 2.4 3.339(18) 168.6 1_565
C41 H41A O2B 0.99 2.52 3.487(14) 164.3 7_677
C42 H42A O2C 0.98 2.45 3.387(13) 159.7 1_565
C42 H42A O1D 0.98 2.42 3.077(16) 124.2 1_565
C42 H42A O2D 0.98 2.63 3.611(14) 178.1 1_565
C42 H42A S2D 0.98 2.69 3.580(9) 151.5 1_565
C1A H1AA F1 0.99 2.57 3.114(12) 114.7 .
C3A H3AB F5C 0.99 2.52 3.098(19) 117 6_575
C4A H4AA F5C 0.99 2.34 2.946(19) 119 6_575
C1B H1BB F1 0.99 2.49 3.26(3) 134.4 .
C8 H8B O3 0.99 2.53 3.444(8) 154.4 4_646
C8 H8B F3 0.99 2.63 3.319(7) 127 4_646
C10 H10B O3 0.99 2.64 3.607(7) 166.2 4_646
C11 H11B F2 0.98 2.6 3.183(9) 118.2 4_646
C12 H12A O2 0.98 2.35 3.220(8) 147.5 4_646
C14 H14 O1A 0.95 2.33 3.179(12) 148.9 .
C14 H14 O1B 0.95 2.43 3.30(2) 151.9 .
C17 H17 F6C 0.95 2.42 3.203(12) 139.2 5_666
C17 H17 O2D 0.95 2.58 3.092(13) 114 5_666
C20 H20B O1 0.99 2.44 3.417(7) 167 1_545
C21 H21A O1C 0.99 2.44 3.248(13) 138.7 .
C21 H21A O1D 0.99 2.41 3.341(14) 156.1 .
C21 H21A O3D 0.99 2.47 3.324(12) 143.9 .
C21 H21A S2D 0.99 2.94 3.881(8) 158.8 .
C22 H22B O1 0.99 2.5 3.483(8) 170.3 1_545
C23 H23A O2C 0.98 2.58 3.319(13) 132.4 5_666
C23 H23A O3D 0.98 2.54 3.177(13) 122.7 5_666
C23 H23A F6D 0.98 2.56 3.491(13) 159.2 5_666
C23 H23C F2 0.98 2.38 3.129(8) 133.1 1_545
C32 H32A O3C 0.99 2.6 3.587(13) 175.3 .
C32 H32A O3D 0.99 2.61 3.386(13) 135.1 .
C32 H32A F5D 0.99 2.6 3.484(12) 148.3 .
C33 H33B O3C 0.98 2.61 3.576(14) 169.5 .
C33 H33B F5D 0.98 2.27 3.082(16) 140.1 .
C38 H38 O2D 0.95 2.4 3.339(18) 168.6 1_565
C41 H41A O2B 0.99 2.52 3.487(14) 164.3 7_677
C42 H42A O2C 0.98 2.45 3.387(13) 159.7 1_565
C42 H42A O1D 0.98 2.42 3.077(16) 124.2 1_565
C42 H42A O2D 0.98 2.63 3.611(14) 178.1 1_565
C42 H42A S2D 0.98 2.69 3.580(9) 151.5 1_565
C1A H1AA F1 0.99 2.57 3.114(12) 114.7 .
C3A H3AB F5C 0.99 2.52 3.098(19) 117 6_575
C4A H4AA F5C 0.99 2.34 2.946(19) 119 6_575
C1B H1BB F1 0.99 2.49 3.26(3) 134.4 .



# END of CIF

####################################################################### 
# 
# 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_117cpi13
_database_code_depnum_ccdc_archive 'CCDC 1036423'
_audit_update_record             
;
2014-11-26 deposited with the CCDC.
2015-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H50 Br Cl Cu2 N10 S2,2(Cl O4)'
_chemical_formula_sum            'C42 H50 Br Cl3 Cu2 N10 O8 S2'
_chemical_formula_weight         1200.38

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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.1746(4)
_cell_length_b                   23.0559(9)
_cell_length_c                   13.4166(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.0920(10)
_cell_angle_gamma                90
_cell_volume                     2462.94(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1875
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      22.00

_exptl_crystal_description       Prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.984
_shelx_estimated_absorpt_T_min   0.506
_shelx_estimated_absorpt_T_max   0.755
_exptl_absorpt_correction_type   Analytical
_exptl_absorpt_correction_T_min  0.7759
_exptl_absorpt_correction_T_max  0.8724
_exptl_absorpt_process_details   'SHELXTL (Sheldrick, 2013)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 0.83
_diffrn_reflns_number            8786
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.767
_diffrn_reflns_theta_max         25.340
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4488
_reflns_number_gt                2744
_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       'APEX2 V2012 (Bruker, 2012)'
_computing_cell_refinement       'APEX2 V2012 (Bruker, 2012)'
_computing_data_reduction        'SAINT V8.27B  (Bruker, 2012)'
_computing_structure_solution    'SHELXTL  (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2013)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2013)'

_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)+(0.0542P)²] 
 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         4488
_refine_ls_number_parameters     357
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_restrained_S_all      1.076
_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 0.47691(7) 0.52020(2) 0.34849(4) 0.03529(19) Uani 1 1 d . U . . .
Cl1 Cl 0.7232(12) 0.5430(4) 0.4598(8) 0.202(4) Uani 0.5 1 d . U P A 1
Br1 Br 0.7305(2) 0.54433(7) 0.46001(14) 0.0466(4) Uani 0.5 1 d . U P A 2
S1 S 0.56033(16) 0.52941(6) 0.16669(10) 0.0523(4) Uani 1 1 d . . . . .
N1 N 0.5139(5) 0.43630(15) 0.3423(3) 0.0374(9) Uani 1 1 d . . . . .
C2 C 0.3756(6) 0.40529(19) 0.3099(3) 0.0376(11) Uani 1 1 d . . . . .
N2 N 0.2325(4) 0.49640(14) 0.2623(3) 0.0347(9) Uani 1 1 d . . . . .
N3 N 0.4055(5) 0.34789(15) 0.3126(3) 0.0414(10) Uani 1 1 d . . . . .
C4 C 0.6772(7) 0.2914(2) 0.3610(4) 0.0538(14) Uani 1 1 d . . . . .
H4 H 0.6310 0.2546 0.3483 0.065 Uiso 1 1 calc R U . . .
C5 C 0.8458(7) 0.2994(2) 0.3949(4) 0.0588(15) Uani 1 1 d . . . . .
H5 H 0.9161 0.2672 0.4047 0.071 Uiso 1 1 calc R U . . .
C6 C 0.9169(7) 0.3550(2) 0.4155(4) 0.0524(14) Uani 1 1 d . . . . .
H6 H 1.0324 0.3587 0.4392 0.063 Uiso 1 1 calc R U . . .
C7 C 0.8178(6) 0.4035(2) 0.4012(4) 0.0473(13) Uani 1 1 d . . . . .
H7 H 0.8640 0.4403 0.4144 0.057 Uiso 1 1 calc R U . . .
C8 C 0.6452(6) 0.39576(18) 0.3661(3) 0.0368(11) Uani 1 1 d . . . . .
C9 C 0.5774(6) 0.34102(19) 0.3464(4) 0.0406(12) Uani 1 1 d . . . . .
C10 C 0.2806(7) 0.30144(19) 0.2895(4) 0.0567(14) Uani 1 1 d . . . . .
H10A H 0.1721 0.3178 0.2611 0.085 Uiso 1 1 calc R U . . .
H10B H 0.2775 0.2808 0.3511 0.085 Uiso 1 1 calc R U . . .
H10C H 0.3104 0.2752 0.2409 0.085 Uiso 1 1 calc R U . . .
C11 C 0.2076(5) 0.43342(18) 0.2787(4) 0.0414(12) Uani 1 1 d . . . . .
H11A H 0.1440 0.4159 0.2160 0.050 Uiso 1 1 calc R U . . .
H11B H 0.1454 0.4282 0.3316 0.050 Uiso 1 1 calc R U . . .
N11 N 0.3599(4) 0.59413(14) 0.3544(3) 0.0364(9) Uani 1 1 d . . . . .
C12 C 0.1950(6) 0.59063(18) 0.3282(3) 0.0362(11) Uani 1 1 d . . . . .
N13 N 0.1177(5) 0.64199(16) 0.3305(3) 0.0414(10) Uani 1 1 d . . . . .
C14 C 0.2386(8) 0.7425(2) 0.3764(4) 0.0588(15) Uani 1 1 d . . . . .
H14 H 0.1374 0.7626 0.3666 0.071 Uiso 1 1 calc R U . . .
C15 C 0.3863(10) 0.7700(2) 0.4070(4) 0.0687(18) Uani 1 1 d . . . . .
H15 H 0.3861 0.8098 0.4173 0.082 Uiso 1 1 calc R U . . .
C16 C 0.5396(8) 0.7412(2) 0.4238(4) 0.0623(16) Uani 1 1 d . . . . .
H16 H 0.6388 0.7620 0.4453 0.075 Uiso 1 1 calc R U . . .
C17 C 0.5462(7) 0.6819(2) 0.4088(4) 0.0523(13) Uani 1 1 d . . . . .
H17 H 0.6482 0.6624 0.4207 0.063 Uiso 1 1 calc R U . . .
C18 C 0.3951(6) 0.65269(19) 0.3755(3) 0.0402(11) Uani 1 1 d . . . . .
C19 C 0.2425(6) 0.68263(19) 0.3598(3) 0.0417(12) Uani 1 1 d . . . . .
C20 C -0.0618(6) 0.6535(2) 0.3061(4) 0.0628(15) Uani 1 1 d . . . . .
H20A H -0.1217 0.6178 0.3074 0.094 Uiso 1 1 calc R U . . .
H20B H -0.0940 0.6704 0.2391 0.094 Uiso 1 1 calc R U . . .
H20C H -0.0883 0.6798 0.3556 0.094 Uiso 1 1 calc R U . . .
C21 C 0.1106(5) 0.53335(18) 0.3011(4) 0.0440(12) Uani 1 1 d . . . . .
H21A H 0.0828 0.5158 0.3608 0.053 Uiso 1 1 calc R U . . .
H21B H 0.0081 0.5382 0.2488 0.053 Uiso 1 1 calc R U . . .
C22 C 0.2198(6) 0.5103(2) 0.1527(3) 0.0453(12) Uani 1 1 d . . . . .
H22A H 0.2067 0.5519 0.1436 0.054 Uiso 1 1 calc R U . . .
H22B H 0.1193 0.4922 0.1124 0.054 Uiso 1 1 calc R U . . .
C23 C 0.3695(6) 0.4909(2) 0.1110(4) 0.0509(13) Uani 1 1 d . . . . .
H23A H 0.3435 0.4967 0.0375 0.061 Uiso 1 1 calc R U . . .
H23B H 0.3877 0.4498 0.1239 0.061 Uiso 1 1 calc R U . . .
C24 C 0.5104(7) 0.6017(2) 0.1142(4) 0.0704(17) Uani 1 1 d . . . . .
H24A H 0.4620 0.5989 0.0422 0.106 Uiso 1 1 calc R U . . .
H24B H 0.6111 0.6245 0.1251 0.106 Uiso 1 1 calc R U . . .
H24C H 0.4317 0.6198 0.1477 0.106 Uiso 1 1 calc R U . . .
Cl2 Cl 0.0231(2) 0.36073(6) 0.98893(12) 0.0764(5) Uani 1 1 d D U . . .
O1 O -0.1038(7) 0.3436(2) 0.9009(4) 0.0770(18) Uani 0.741(6) 1 d D U P B 1
O2 O -0.0725(7) 0.3897(3) 1.0542(4) 0.105(2) Uani 0.741(6) 1 d D U P B 1
O3 O 0.1006(9) 0.3143(3) 1.0417(6) 0.149(3) Uani 0.741(6) 1 d D U P B 1
O4 O 0.1277(9) 0.4005(3) 0.9576(6) 0.124(3) Uani 0.741(6) 1 d D U P B 1
O1A O -0.1481(9) 0.3527(7) 0.9449(13) 0.112(5) Uani 0.259(6) 1 d D U P B 2
O2A O 0.059(2) 0.3525(7) 1.0931(5) 0.134(5) Uani 0.259(6) 1 d D U P B 2
O3A O 0.1160(18) 0.3166(5) 0.9458(13) 0.094(4) Uani 0.259(6) 1 d D U P B 2
O4A O 0.076(2) 0.4143(4) 0.9576(14) 0.088(5) Uani 0.259(6) 1 d D U P B 2


_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 1.963(3) . ?
Cu1 N11 1.965(3) . ?
Cu1 N2 2.141(3) . ?
Cu1 Cl1 2.279(10) . ?
Cu1 Br1 2.3322(19) . ?
Cu1 S1 2.6856(14) . ?
S1 C23 1.803(5) . ?
S1 C24 1.819(5) . ?
N1 C2 1.325(5) . ?
N1 C8 1.404(5) . ?
C2 N3 1.345(5) . ?
C2 C11 1.491(6) . ?
N2 C22 1.486(5) . ?
N2 C11 1.489(5) . ?
N2 C21 1.492(5) . ?
N3 C9 1.385(6) . ?
N3 C10 1.463(5) . ?
C4 C5 1.363(7) . ?
C4 C9 1.393(6) . ?
C5 C6 1.407(7) . ?
C6 C7 1.369(6) . ?
C7 C8 1.394(6) . ?
C8 C9 1.380(6) . ?
N11 C12 1.317(5) . ?
N11 C18 1.396(5) . ?
C12 N13 1.345(5) . ?
C12 C21 1.496(6) . ?
N13 C19 1.375(6) . ?
N13 C20 1.454(6) . ?
C14 C15 1.343(7) . ?
C14 C19 1.401(6) . ?
C15 C16 1.390(7) . ?
C16 C17 1.384(6) . ?
C17 C18 1.389(6) . ?
C18 C19 1.399(6) . ?
C22 C23 1.524(6) . ?
Cl2 O3 1.359(5) . ?
Cl2 O2A 1.374(6) . ?
Cl2 O4 1.383(5) . ?
Cl2 O1A 1.403(7) . ?
Cl2 O4A 1.405(6) . ?
Cl2 O1 1.440(4) . ?
Cl2 O2 1.461(5) . ?
Cl2 O3A 1.466(7) . ?

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 N11 159.69(15) . . ?
N1 Cu1 N2 81.87(14) . . ?
N11 Cu1 N2 80.86(14) . . ?
N1 Cu1 Cl1 97.6(3) . . ?
N11 Cu1 Cl1 98.0(3) . . ?
N2 Cu1 Cl1 172.1(3) . . ?
N1 Cu1 Br1 97.98(12) . . ?
N11 Cu1 Br1 97.88(11) . . ?
N2 Cu1 Br1 173.06(10) . . ?
N1 Cu1 S1 88.07(10) . . ?
N11 Cu1 S1 101.21(11) . . ?
N2 Cu1 S1 85.85(10) . . ?
Cl1 Cu1 S1 102.0(3) . . ?
Br1 Cu1 S1 101.08(5) . . ?
C23 S1 C24 101.1(3) . . ?
C23 S1 Cu1 87.93(15) . . ?
C24 S1 Cu1 110.06(19) . . ?
C2 N1 C8 105.5(4) . . ?
C2 N1 Cu1 114.7(3) . . ?
C8 N1 Cu1 139.8(3) . . ?
N1 C2 N3 112.7(4) . . ?
N1 C2 C11 121.4(4) . . ?
N3 C2 C11 125.9(4) . . ?
C22 N2 C11 112.0(3) . . ?
C22 N2 C21 108.6(3) . . ?
C11 N2 C21 112.4(3) . . ?
C22 N2 Cu1 109.1(2) . . ?
C11 N2 Cu1 108.2(2) . . ?
C21 N2 Cu1 106.3(2) . . ?
C2 N3 C9 106.6(4) . . ?
C2 N3 C10 126.9(4) . . ?
C9 N3 C10 126.4(4) . . ?
C5 C4 C9 116.8(5) . . ?
C4 C5 C6 122.0(5) . . ?
C7 C6 C5 120.8(5) . . ?
C6 C7 C8 117.6(5) . . ?
C9 C8 C7 120.9(4) . . ?
C9 C8 N1 108.2(4) . . ?
C7 C8 N1 130.9(4) . . ?
C8 C9 N3 107.0(4) . . ?
C8 C9 C4 121.8(5) . . ?
N3 C9 C4 131.2(4) . . ?
N2 C11 C2 108.5(3) . . ?
C12 N11 C18 105.4(4) . . ?
C12 N11 Cu1 114.5(3) . . ?
C18 N11 Cu1 140.1(3) . . ?
N11 C12 N13 113.4(4) . . ?
N11 C12 C21 120.5(4) . . ?
N13 C12 C21 126.1(4) . . ?
C12 N13 C19 106.5(4) . . ?
C12 N13 C20 127.6(4) . . ?
C19 N13 C20 125.9(4) . . ?
C15 C14 C19 117.5(5) . . ?
C14 C15 C16 122.7(5) . . ?
C17 C16 C15 120.7(5) . . ?
C16 C17 C18 117.7(5) . . ?
C17 C18 N11 131.4(4) . . ?
C17 C18 C19 120.4(4) . . ?
N11 C18 C19 108.1(4) . . ?
N13 C19 C18 106.6(4) . . ?
N13 C19 C14 132.5(5) . . ?
C18 C19 C14 121.0(5) . . ?
N2 C21 C12 106.4(3) . . ?
N2 C22 C23 114.7(4) . . ?
C22 C23 S1 113.3(3) . . ?
O3 Cl2 O4 115.7(4) . . ?
O2A Cl2 O1A 112.0(6) . . ?
O2A Cl2 O4A 114.5(7) . . ?
O1A Cl2 O4A 109.6(6) . . ?
O3 Cl2 O1 112.1(4) . . ?
O4 Cl2 O1 108.2(4) . . ?
O3 Cl2 O2 107.4(4) . . ?
O4 Cl2 O2 109.2(4) . . ?
O1 Cl2 O2 103.5(3) . . ?
O2A Cl2 O3A 107.1(6) . . ?
O1A Cl2 O3A 107.4(6) . . ?
O4A Cl2 O3A 105.7(5) . . ?

_refine_diff_density_max         0.878
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.089

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_CCDC-l1cuo2h
_database_code_depnum_ccdc_archive 'CCDC 1053447'
_audit_update_record             
;
2015-03-12 deposited with the CCDC.
2015-05-28 downloaded from the CCDC.
;

_audit_creation_date             2015-01-30T18:13:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H64 Cu2 N10 O2 S2, 2(C F3 O3 S)'
_chemical_formula_sum            'C58 H64 Cu2 F6 N10 O8 S4'
_chemical_formula_weight         1398.51

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

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

_cell_length_a                   11.6838(4)
_cell_length_b                   26.1913(11)
_cell_length_c                   15.5908(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.737(4)
_cell_angle_gamma                90
_cell_volume                     4431.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    4685
_cell_measurement_theta_min      4.048
_cell_measurement_theta_max      68.358

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

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.4594
_exptl_crystal_size_mid          0.2054
_exptl_crystal_size_min          0.1421
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_F_000             1444
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 0 -8 0.071
-6 0 8 0.071
-4 6 -5 0.1889
4 -6 5 0.1889
-7 5 1 0.1518
4 3 -10 0.1189
-1 17 1 0.092
1 -17 -1 0.092
-5 -6 -3 0.1895

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_T_max  0.629

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

_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      -0.00119
_diffrn_orient_matrix_ub_12      -0.0369424
_diffrn_orient_matrix_ub_13      -0.0772412
_diffrn_orient_matrix_ub_21      -0.0597997
_diffrn_orient_matrix_ub_22      -0.0414149
_diffrn_orient_matrix_ub_23      0.0399628
_diffrn_orient_matrix_ub_31      -0.1286879
_diffrn_orient_matrix_ub_32      0.0195259
_diffrn_orient_matrix_ub_33      -0.0612343
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.1067
_diffrn_reflns_number            31393
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.487
_diffrn_reflns_theta_max         73.628
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.986
_reflns_number_total             8828
_reflns_number_gt                5160
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'

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

_atom_sites_solution_hydrogens   mixed

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

_refine_special_details          
;
F1 F2 F3 O01 O02 O03 and F1A F2A F3A O001 O002 O003 are disordered over 
two sites with occupancies 0.51:0.49

The anisotropic ellipsoids of the atoms disordered  were 
elongated, so the SIMU/DELU restraints and EADP constraint 
commands in the SHELXL2013 software were used.

The SQUEEZE/PLATON program has been used to 
model the THF solvent molecules.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1082P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8828
_refine_ls_number_parameters     381
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.1917
_refine_ls_wR_factor_gt          0.1749
_refine_ls_goodness_of_fit_ref   0.94
_refine_ls_restrained_S_all      0.94
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.07

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0958(4) 0.59757(18) 0.7369(3) 0.0581(10) Uani 1 d . .
C2 C 0.1181(5) 0.6432(2) 0.7006(4) 0.0792(15) Uani 1 d . .
H2 H 0.1021 0.6472 0.6367 0.095 Uiso 1 calc . .
C3 C 0.1643(5) 0.6818(2) 0.7619(5) 0.0885(17) Uani 1 d . .
H3 H 0.1823 0.7133 0.7396 0.106 Uiso 1 calc . .
C4 C 0.1867(5) 0.6774(2) 0.8567(5) 0.0797(15) Uani 1 d . .
H4 H 0.2162 0.7059 0.8963 0.096 Uiso 1 calc . .
C5 C 0.1661(4) 0.63196(16) 0.8918(3) 0.0573(10) Uani 1 d . .
H5 H 0.1822 0.6283 0.9559 0.069 Uiso 1 calc . .
C6 C 0.1218(3) 0.59204(16) 0.8322(3) 0.0495(9) Uani 1 d . .
C7 C 0.0532(3) 0.51912(16) 0.7669(3) 0.0501(9) Uani 1 d . .
C8 C 0.0159(4) 0.5364(2) 0.6004(3) 0.0760(14) Uani 1 d . .
H8A H 0.071 0.5099 0.5934 0.114 Uiso 1 calc . .
H8B H 0.0202 0.5666 0.5646 0.114 Uiso 1 calc . .
H8C H -0.0688 0.5234 0.5778 0.114 Uiso 1 calc . .
C9 C 0.0119(3) 0.46473(17) 0.7557(3) 0.0523(9) Uani 1 d . .
H9A H -0.0775 0.4628 0.7432 0.063 Uiso 1 calc . .
H9B H 0.0273 0.449 0.7032 0.063 Uiso 1 calc . .
C10 C 0.2114(3) 0.42912(16) 0.8522(3) 0.0494(9) Uani 1 d . .
H10A H 0.2298 0.4489 0.8047 0.059 Uiso 1 calc . .
H10B H 0.224 0.3925 0.8428 0.059 Uiso 1 calc . .
C11 C 0.2969(3) 0.44515(15) 0.9460(3) 0.0465(8) Uani 1 d . .
C12 C 0.3684(3) 0.48335(15) 1.0783(3) 0.0464(8) Uani 1 d . .
C13 C 0.3862(4) 0.51082(17) 1.1575(3) 0.0540(9) Uani 1 d . .
H13 H 0.3214 0.5304 1.164 0.065 Uiso 1 calc . .
C14 C 0.5018(4) 0.50897(18) 1.2278(3) 0.0589(10) Uani 1 d . .
H14 H 0.5169 0.528 1.2828 0.071 Uiso 1 calc . .
C15 C 0.5958(4) 0.47953(19) 1.2185(3) 0.0597(10) Uani 1 d . .
H15 H 0.6743 0.4794 1.2673 0.072 Uiso 1 calc . .
C16 C 0.5787(3) 0.45061(16) 1.1409(3) 0.0522(9) Uani 1 d . .
H16 H 0.6425 0.4299 1.1356 0.063 Uiso 1 calc . .
C17 C 0.4639(3) 0.45347(15) 1.0714(3) 0.0460(8) Uani 1 d . .
C18 C 0.4827(4) 0.39486(17) 0.9488(3) 0.0561(10) Uani 1 d . .
H18A H 0.558 0.4116 0.9493 0.084 Uiso 1 calc . .
H18B H 0.431 0.3857 0.8853 0.084 Uiso 1 calc . .
H18C H 0.5044 0.3639 0.9868 0.084 Uiso 1 calc . .
C19 C 0.0213(3) 0.39167(16) 0.8566(3) 0.0538(9) Uani 1 d . .
H19A H -0.0544 0.4018 0.8668 0.065 Uiso 1 calc . .
H19B H 0.0768 0.3749 0.9138 0.065 Uiso 1 calc . .
C20 C -0.0134(4) 0.35287(18) 0.7781(3) 0.0613(11) Uani 1 d . .
H20A H 0.0524 0.3519 0.7525 0.074 Uiso 1 calc . .
H20B H -0.0903 0.3641 0.7283 0.074 Uiso 1 calc . .
C21 C 0.1178(4) 0.27431(17) 0.8878(4) 0.0628(11) Uani 1 d . .
C22 C 0.2160(4) 0.28261(19) 0.8595(4) 0.0686(12) Uani 1 d . .
H22 H 0.2012 0.2953 0.7993 0.082 Uiso 1 calc . .
C23 C 0.3355(4) 0.27235(19) 0.9191(4) 0.0680(12) Uani 1 d . .
H23 H 0.4019 0.2788 0.8993 0.082 Uiso 1 calc . .
C24 C 0.3598(5) 0.2532(2) 1.0052(4) 0.0777(14) Uani 1 d . .
C25 C 0.2596(5) 0.2428(3) 1.0287(4) 0.0903(17) Uani 1 d . .
H25 H 0.2744 0.2275 1.0871 0.108 Uiso 1 calc . .
C26 C 0.1402(5) 0.2532(2) 0.9736(4) 0.0796(14) Uani 1 d . .
C27 C 0.4918(6) 0.2433(3) 1.0712(5) 0.107(2) Uani 1 d . .
H27A H 0.5491 0.253 1.0413 0.161 Uiso 1 calc . .
H27B H 0.5019 0.2069 1.087 0.161 Uiso 1 calc . .
H27C H 0.5092 0.2635 1.1275 0.161 Uiso 1 calc . .
C28 C 0.0362(6) 0.2428(4) 1.0073(5) 0.119(3) Uani 1 d . .
H28A H 0.0056 0.2752 1.022 0.179 Uiso 1 calc . .
H28B H 0.0666 0.2214 1.0628 0.179 Uiso 1 calc . .
H28C H -0.0309 0.225 0.959 0.179 Uiso 1 calc . .
Cu1 Cu 0.09399(4) 0.50306(2) 0.95818(3) 0.04400(17) Uani 1 d . .
N1 N 0.0948(3) 0.54269(12) 0.8483(2) 0.0451(7) Uani 1 d . .
N2 N 0.0533(3) 0.55010(15) 0.6974(2) 0.0575(9) Uani 1 d . .
N3 N 0.2658(2) 0.47745(12) 0.9984(2) 0.0437(7) Uani 1 d . .
N4 N 0.4149(2) 0.42983(13) 0.9861(2) 0.0446(7) Uani 1 d . .
N5 N 0.0816(3) 0.43778(13) 0.8416(2) 0.0477(7) Uani 1 d . .
O1 O -0.0783(2) 0.51467(13) 0.92737(19) 0.0585(7) Uani 1 d . .
H1D H -0.098(5) 0.5461(9) 0.920(4) 0.088 Uiso 1 d . .
S1 S -0.03580(10) 0.28948(5) 0.81418(9) 0.0676(3) Uani 1 d . .
C29 C 0.2613(6) 0.3601(2) 0.5370(4) 0.0828(3) Uani 1 d . .
S2 S 0.21861(14) 0.39269(6) 0.62086(9) 0.0828(3) Uani 1 d . .
F1_a F 0.2542(6) 0.3147(3) 0.5232(5) 0.0828(3) Uani 0.489(4) d A 1
F2_a F 0.3848(7) 0.3759(3) 0.5636(5) 0.0828(3) Uani 0.489(4) d A 1
F3_a F 0.2065(6) 0.3863(3) 0.4508(4) 0.0828(3) Uani 0.489(4) d A 1
O01_a O 0.3296(8) 0.3816(4) 0.7095(5) 0.0828(3) Uani 0.489(4) d A 1
O02_a O 0.1081(8) 0.3857(3) 0.6156(6) 0.0828(3) Uani 0.489(4) d A 1
O003_a O 0.2493(8) 0.4462(3) 0.5924(5) 0.0828(3) Uani 0.489(4) d A 1
F1A_b F 0.2645(6) 0.3068(3) 0.5643(4) 0.0828(3) Uani 0.511(4) d A 2
F2A_b F 0.3684(6) 0.3633(3) 0.5307(4) 0.0828(3) Uani 0.511(4) d A 2
F3A_b F 0.1746(6) 0.3585(3) 0.4568(4) 0.0828(3) Uani 0.511(4) d A 2
O001_b O 0.2603(8) 0.3584(3) 0.6971(5) 0.0828(3) Uani 0.511(4) d A 2
O002_b O 0.0743(7) 0.3787(3) 0.5694(5) 0.0828(3) Uani 0.511(4) d A 2
O03_b O 0.2260(7) 0.4430(3) 0.6237(5) 0.0828(3) Uani 0.511(4) d A 2



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.388(7) . ?
C1 N2 1.394(6) . ?
C1 C6 1.409(6) . ?
C2 C3 1.357(9) . ?
C2 H2 0.95 . ?
C3 C4 1.407(9) . ?
C3 H3 0.95 . ?
C4 C5 1.368(7) . ?
C4 H4 0.95 . ?
C5 C6 1.368(6) . ?
C5 H5 0.95 . ?
C6 N1 1.375(5) . ?
C7 N1 1.331(5) . ?
C7 N2 1.354(5) . ?
C7 C9 1.493(6) . ?
C8 N2 1.456(6) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 N5 1.466(5) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 N5 1.480(4) . ?
C10 C11 1.494(5) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 N3 1.316(5) . ?
C11 N4 1.348(5) . ?
C12 C13 1.378(6) . ?
C12 N3 1.381(5) . ?
C12 C17 1.399(5) . ?
C13 C14 1.389(6) . ?
C13 H13 0.95 . ?
C14 C15 1.393(6) . ?
C14 H14 0.95 . ?
C15 C16 1.378(6) . ?
C15 H15 0.95 . ?
C16 C17 1.380(5) . ?
C16 H16 0.95 . ?
C17 N4 1.383(5) . ?
C18 N4 1.465(5) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 N5 1.460(5) . ?
C19 C20 1.525(6) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 S1 1.803(5) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C26 1.381(7) . ?
C21 C22 1.389(6) . ?
C21 S1 1.781(5) . ?
C22 C23 1.387(7) . ?
C22 H22 0.95 . ?
C23 C24 1.362(8) . ?
C23 H23 0.95 . ?
C24 C25 1.377(8) . ?
C24 C27 1.527(8) . ?
C25 C26 1.367(8) . ?
C25 H25 0.95 . ?
C26 C28 1.518(8) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
Cu1 O1 1.913(3) . ?
Cu1 O1 1.917(3) 3_567 ?
Cu1 N3 1.985(3) . ?
Cu1 N1 2.006(3) . ?
Cu1 N5 2.460(3) . ?
Cu1 Cu1 2.9448(10) 3_567 ?
O1 Cu1 1.917(3) 3_567 ?
O1 H1D 0.851(19) . ?
C29 F1_a 1.207(9) . ?
C29 F3A_b 1.286(8) . ?
C29 F2A_b 1.294(9) . ?
C29 F2_a 1.408(9) . ?
C29 F3_a 1.432(9) . ?
C29 F1A_b 1.457(10) . ?
C29 S2 1.780(5) . ?
S2 O02_a 1.277(9) . ?
S2 O03_b 1.319(9) . ?
S2 O001_b 1.425(8) . ?
S2 O01_a 1.533(8) . ?
S2 O003_a 1.551(10) . ?
S2 O002_b 1.618(9) . ?

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
C2 C1 N2 132.7(5) . . ?
C2 C1 C6 121.2(5) . . ?
N2 C1 C6 106.0(4) . . ?
C3 C2 C1 116.1(5) . . ?
C3 C2 H2 122 . . ?
C1 C2 H2 122 . . ?
C2 C3 C4 123.3(5) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C5 C4 C3 120.0(6) . . ?
C5 C4 H4 120 . . ?
C3 C4 H4 120 . . ?
C4 C5 C6 118.1(5) . . ?
C4 C5 H5 121 . . ?
C6 C5 H5 121 . . ?
C5 C6 N1 130.4(4) . . ?
C5 C6 C1 121.2(4) . . ?
N1 C6 C1 108.4(4) . . ?
N1 C7 N2 112.1(4) . . ?
N1 C7 C9 122.8(3) . . ?
N2 C7 C9 125.0(4) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 C7 107.8(3) . . ?
N5 C9 H9A 110.1 . . ?
C7 C9 H9A 110.1 . . ?
N5 C9 H9B 110.1 . . ?
C7 C9 H9B 110.1 . . ?
H9A C9 H9B 108.5 . . ?
N5 C10 C11 110.6(3) . . ?
N5 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N3 C11 N4 112.0(3) . . ?
N3 C11 C10 123.3(3) . . ?
N4 C11 C10 124.7(3) . . ?
C13 C12 N3 131.3(3) . . ?
C13 C12 C17 120.1(3) . . ?
N3 C12 C17 108.6(3) . . ?
C12 C13 C14 117.9(4) . . ?
C12 C13 H13 121 . . ?
C14 C13 H13 121 . . ?
C13 C14 C15 120.8(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 122.2(4) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C17 116.3(4) . . ?
C15 C16 H16 121.9 . . ?
C17 C16 H16 121.9 . . ?
C16 C17 N4 131.8(3) . . ?
C16 C17 C12 122.7(4) . . ?
N4 C17 C12 105.5(3) . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 C20 115.0(3) . . ?
N5 C19 H19A 108.5 . . ?
C20 C19 H19A 108.5 . . ?
N5 C19 H19B 108.5 . . ?
C20 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 S1 112.9(3) . . ?
C19 C20 H20A 109 . . ?
S1 C20 H20A 109 . . ?
C19 C20 H20B 109 . . ?
S1 C20 H20B 109 . . ?
H20A C20 H20B 107.8 . . ?
C26 C21 C22 119.2(5) . . ?
C26 C21 S1 119.9(4) . . ?
C22 C21 S1 121.0(4) . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 121.4(5) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 116.6(5) . . ?
C23 C24 C27 121.1(5) . . ?
C25 C24 C27 122.3(6) . . ?
C26 C25 C24 124.3(6) . . ?
C26 C25 H25 117.9 . . ?
C24 C25 H25 117.9 . . ?
C25 C26 C21 118.2(5) . . ?
C25 C26 C28 120.5(6) . . ?
C21 C26 C28 121.3(5) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 Cu1 O1 79.51(13) . 3_567 ?
O1 Cu1 N3 168.54(14) . . ?
O1 Cu1 N3 93.34(12) 3_567 . ?
O1 Cu1 N1 92.35(12) . . ?
O1 Cu1 N1 162.27(13) 3_567 . ?
N3 Cu1 N1 96.90(12) . . ?
O1 Cu1 N5 99.01(12) . . ?
O1 Cu1 N5 121.31(13) 3_567 . ?
N3 Cu1 N5 76.95(11) . . ?
N1 Cu1 N5 75.30(12) . . ?
O1 Cu1 Cu1 39.80(8) . 3_567 ?
O1 Cu1 Cu1 39.71(8) 3_567 3_567 ?
N3 Cu1 Cu1 132.43(9) . 3_567 ?
N1 Cu1 Cu1 130.29(9) . 3_567 ?
N5 Cu1 Cu1 116.11(8) . 3_567 ?
C7 N1 C6 106.8(3) . . ?
C7 N1 Cu1 117.3(3) . . ?
C6 N1 Cu1 135.7(3) . . ?
C7 N2 C1 106.7(3) . . ?
C7 N2 C8 126.5(4) . . ?
C1 N2 C8 126.8(4) . . ?
C11 N3 C12 106.5(3) . . ?
C11 N3 Cu1 120.0(3) . . ?
C12 N3 Cu1 133.3(2) . . ?
C11 N4 C17 107.5(3) . . ?
C11 N4 C18 127.8(3) . . ?
C17 N4 C18 124.7(3) . . ?
C19 N5 C9 114.0(3) . . ?
C19 N5 C10 113.0(3) . . ?
C9 N5 C10 112.1(3) . . ?
C19 N5 Cu1 110.9(2) . . ?
C9 N5 Cu1 101.6(2) . . ?
C10 N5 Cu1 104.3(2) . . ?
Cu1 O1 Cu1 100.49(13) . 3_567 ?
Cu1 O1 H1D 113(4) . . ?
Cu1 O1 H1D 105(4) 3_567 . ?
C21 S1 C20 100.3(2) . . ?
F3A_b C29 F2A_b 111.4(5) . . ?
F1_a C29 F2_a 109.7(6) . . ?
F1_a C29 F3_a 109.1(6) . . ?
F2_a C29 F3_a 100.9(6) . . ?
F3A_b C29 F1A_b 100.2(6) . . ?
F2A_b C29 F1A_b 99.3(5) . . ?
F1_a C29 S2 125.8(5) . . ?
F3A_b C29 S2 113.3(4) . . ?
F2A_b C29 S2 124.5(5) . . ?
F2_a C29 S2 100.3(4) . . ?
F3_a C29 S2 108.1(4) . . ?
F1A_b C29 S2 103.3(4) . . ?
O03_b S2 O001_b 127.1(5) . . ?
O02_a S2 O01_a 121.9(5) . . ?
O02_a S2 O003_a 116.6(5) . . ?
O01_a S2 O003_a 102.8(5) . . ?
O03_b S2 O002_b 106.6(5) . . ?
O001_b S2 O002_b 104.0(5) . . ?
O02_a S2 C29 115.8(4) . . ?
O03_b S2 C29 118.1(4) . . ?
O001_b S2 C29 102.0(3) . . ?
O01_a S2 C29 101.4(3) . . ?
O003_a S2 C29 93.8(4) . . ?
O002_b S2 C29 92.9(3) . . ?

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
N2 C1 C2 C3 -177.7(5) . . . . ?
C6 C1 C2 C3 -1.0(7) . . . . ?
C1 C2 C3 C4 -1.3(8) . . . . ?
C2 C3 C4 C5 2.4(9) . . . . ?
C3 C4 C5 C6 -1.1(7) . . . . ?
C4 C5 C6 N1 178.9(4) . . . . ?
C4 C5 C6 C1 -1.1(6) . . . . ?
C2 C1 C6 C5 2.2(6) . . . . ?
N2 C1 C6 C5 179.8(3) . . . . ?
C2 C1 C6 N1 -177.8(4) . . . . ?
N2 C1 C6 N1 -0.3(4) . . . . ?
N1 C7 C9 N5 -29.4(4) . . . . ?
N2 C7 C9 N5 150.6(3) . . . . ?
N5 C10 C11 N3 -21.2(5) . . . . ?
N5 C10 C11 N4 160.9(3) . . . . ?
N3 C12 C13 C14 179.5(4) . . . . ?
C17 C12 C13 C14 2.0(6) . . . . ?
C12 C13 C14 C15 -1.0(7) . . . . ?
C13 C14 C15 C16 -0.9(7) . . . . ?
C14 C15 C16 C17 1.7(6) . . . . ?
C15 C16 C17 N4 -179.3(4) . . . . ?
C15 C16 C17 C12 -0.7(6) . . . . ?
C13 C12 C17 C16 -1.2(6) . . . . ?
N3 C12 C17 C16 -179.2(3) . . . . ?
C13 C12 C17 N4 177.7(4) . . . . ?
N3 C12 C17 N4 -0.2(4) . . . . ?
N5 C19 C20 S1 159.4(3) . . . . ?
C26 C21 C22 C23 -3.5(7) . . . . ?
S1 C21 C22 C23 177.6(4) . . . . ?
C21 C22 C23 C24 1.2(8) . . . . ?
C22 C23 C24 C25 2.3(8) . . . . ?
C22 C23 C24 C27 -178.5(5) . . . . ?
C23 C24 C25 C26 -3.8(10) . . . . ?
C27 C24 C25 C26 177.0(6) . . . . ?
C24 C25 C26 C21 1.5(10) . . . . ?
C24 C25 C26 C28 -177.0(7) . . . . ?
C22 C21 C26 C25 2.2(8) . . . . ?
S1 C21 C26 C25 -178.9(5) . . . . ?
C22 C21 C26 C28 -179.3(6) . . . . ?
S1 C21 C26 C28 -0.4(8) . . . . ?
N2 C7 N1 C6 1.2(4) . . . . ?
C9 C7 N1 C6 -178.8(3) . . . . ?
N2 C7 N1 Cu1 177.4(2) . . . . ?
C9 C7 N1 Cu1 -2.6(4) . . . . ?
C5 C6 N1 C7 179.4(4) . . . . ?
C1 C6 N1 C7 -0.5(4) . . . . ?
C5 C6 N1 Cu1 4.2(6) . . . . ?
C1 C6 N1 Cu1 -175.7(3) . . . . ?
N1 C7 N2 C1 -1.3(4) . . . . ?
C9 C7 N2 C1 178.7(3) . . . . ?
N1 C7 N2 C8 178.8(4) . . . . ?
C9 C7 N2 C8 -1.2(6) . . . . ?
C2 C1 N2 C7 178.1(4) . . . . ?
C6 C1 N2 C7 0.9(4) . . . . ?
C2 C1 N2 C8 -2.1(7) . . . . ?
C6 C1 N2 C8 -179.2(4) . . . . ?
N4 C11 N3 C12 -0.9(4) . . . . ?
C10 C11 N3 C12 -179.0(3) . . . . ?
N4 C11 N3 Cu1 -176.8(2) . . . . ?
C10 C11 N3 Cu1 5.1(5) . . . . ?
C13 C12 N3 C11 -177.0(4) . . . . ?
C17 C12 N3 C11 0.7(4) . . . . ?
C13 C12 N3 Cu1 -1.9(7) . . . . ?
C17 C12 N3 Cu1 175.8(3) . . . . ?
N3 C11 N4 C17 0.7(4) . . . . ?
C10 C11 N4 C17 178.9(4) . . . . ?
N3 C11 N4 C18 -179.1(4) . . . . ?
C10 C11 N4 C18 -0.9(6) . . . . ?
C16 C17 N4 C11 178.5(4) . . . . ?
C12 C17 N4 C11 -0.3(4) . . . . ?
C16 C17 N4 C18 -1.7(7) . . . . ?
C12 C17 N4 C18 179.5(4) . . . . ?
C20 C19 N5 C9 54.8(4) . . . . ?
C20 C19 N5 C10 -74.7(4) . . . . ?
C20 C19 N5 Cu1 168.7(3) . . . . ?
C7 C9 N5 C19 156.9(3) . . . . ?
C7 C9 N5 C10 -73.2(4) . . . . ?
C7 C9 N5 Cu1 37.6(3) . . . . ?
C11 C10 N5 C19 -98.3(4) . . . . ?
C11 C10 N5 C9 131.2(3) . . . . ?
C11 C10 N5 Cu1 22.1(4) . . . . ?
C26 C21 S1 C20 133.3(4) . . . . ?
C22 C21 S1 C20 -47.8(4) . . . . ?
C19 C20 S1 C21 -67.7(3) . . . . ?
F1_a C29 S2 O02_a -55.9(8) . . . . ?
F3A_b C29 S2 O02_a 37.7(8) . . . . ?
F2A_b C29 S2 O02_a 178.9(7) . . . . ?
F2_a C29 S2 O02_a -179.5(6) . . . . ?
F3_a C29 S2 O02_a 75.3(7) . . . . ?
F1A_b C29 S2 O02_a -69.7(6) . . . . ?
F1_a C29 S2 O03_b -176.4(7) . . . . ?
F3A_b C29 S2 O03_b -82.8(7) . . . . ?
F2A_b C29 S2 O03_b 58.4(7) . . . . ?
F2_a C29 S2 O03_b 60.0(6) . . . . ?
F3_a C29 S2 O03_b -45.1(7) . . . . ?
F1A_b C29 S2 O03_b 169.8(5) . . . . ?
F1_a C29 S2 O001_b 39.2(8) . . . . ?
F3A_b C29 S2 O001_b 132.8(7) . . . . ?
F2A_b C29 S2 O001_b -86.0(7) . . . . ?
F2_a C29 S2 O001_b -84.4(6) . . . . ?
F3_a C29 S2 O001_b 170.4(6) . . . . ?
F1A_b C29 S2 O001_b 25.4(6) . . . . ?
F1_a C29 S2 O01_a 78.2(8) . . . . ?
F3A_b C29 S2 O01_a 171.8(7) . . . . ?
F2A_b C29 S2 O01_a -47.0(7) . . . . ?
F2_a C29 S2 O01_a -45.4(6) . . . . ?
F3_a C29 S2 O01_a -150.5(6) . . . . ?
F1A_b C29 S2 O01_a 64.4(6) . . . . ?
F1_a C29 S2 O003_a -177.9(7) . . . . ?
F3A_b C29 S2 O003_a -84.3(7) . . . . ?
F2A_b C29 S2 O003_a 56.9(7) . . . . ?
F2_a C29 S2 O003_a 58.5(5) . . . . ?
F3_a C29 S2 O003_a -46.6(6) . . . . ?
F1A_b C29 S2 O003_a 168.3(5) . . . . ?
F1_a C29 S2 O002_b -65.8(7) . . . . ?
F3A_b C29 S2 O002_b 27.8(7) . . . . ?
F2A_b C29 S2 O002_b 169.0(6) . . . . ?
F2_a C29 S2 O002_b 170.6(5) . . . . ?
F3_a C29 S2 O002_b 65.4(6) . . . . ?
F1A_b C29 S2 O002_b -79.6(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8A O03_b 0.98 2.44 3.389(9) 163.6 .
C8 H8B O002_b 0.98 2.43 3.316(9) 149.4 3_566
C9 H9B O02_a 0.99 2.54 3.484(8) 158.9 .
C10 H10B O001_b 0.99 2.62 3.260(7) 122.6 .
C18 H18B O01_a 0.98 2.55 3.507(9) 164.3 .
C20 H20A O02_a 0.99 2.61 3.441(9) 142.1 .
C22 H22 O001_b 0.95 2.56 3.404(10) 148.1 .


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.010 -0.002 -0.010 1582 541 ' '
_platon_squeeze_details          
;
solvent tetrahydrofuran molecules with disorder were omitted
;





# END of CIF
