# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_full
_database_code_depnum_ccdc_archive 'CCDC 1560832'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Cu(DPA-Ph)(H2O)(OTf)](OTf)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H19 Cu F3 N3 O4 S, C F3 S O3'
_chemical_formula_sum            'C20 H19 Cu F6 N3 O7 S2'
_chemical_formula_weight         655.04
_chemical_absolute_configuration ad

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'


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

_cell_length_a                   8.68300(16)
_cell_length_b                   10.2079(2)
_cell_length_c                   27.0713(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2399.47(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4141
_cell_measurement_theta_min      4.6230
_cell_measurement_theta_max      72.8410

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1324
_exptl_absorpt_coefficient_mu    3.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3408
_exptl_absorpt_correction_T_max  0.5808
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,Version 1.171.36.28 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  Mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6327
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.27
_diffrn_reflns_theta_max         70.95
_reflns_number_total             3815
_reflns_number_gt                3643
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0344P)²+0.4632P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(15)
_refine_ls_number_reflns         3815
_refine_ls_number_parameters     358
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0602
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.77977(4) 0.39000(3) 0.609362(12) 0.01189(9) Uani 1 1 d . . .
N1 N 0.9764(2) 0.3522(2) 0.64143(7) 0.0117(4) Uani 1 1 d . . .
N2 N 0.7709(2) 0.5382(2) 0.66216(7) 0.0121(4) Uani 1 1 d . . .
N3 N 0.5709(2) 0.4475(2) 0.59288(7) 0.0129(4) Uani 1 1 d . . .
C1 C 1.0907(3) 0.2802(2) 0.62245(9) 0.0139(5) Uani 1 1 d . . .
H1A H 1.0814 0.2479 0.5897 0.017 Uiso 1 1 calc R . .
C2 C 1.2221(3) 0.2515(2) 0.64921(9) 0.0162(5) Uani 1 1 d . . .
H2A H 1.3023 0.2003 0.6352 0.019 Uiso 1 1 calc R . .
C3 C 1.2337(3) 0.2994(3) 0.69710(9) 0.0183(5) Uani 1 1 d . . .
H3A H 1.3224 0.2807 0.7164 0.022 Uiso 1 1 calc R . .
C4 C 1.1158(3) 0.3745(2) 0.71660(9) 0.0164(5) Uani 1 1 d . . .
H4A H 1.1228 0.4078 0.7493 0.020 Uiso 1 1 calc R . .
C5 C 0.9878(3) 0.4003(2) 0.68789(9) 0.0128(5) Uani 1 1 d . . .
C6 C 0.8503(3) 0.4776(2) 0.70521(8) 0.0135(5) Uani 1 1 d . . .
H6A H 0.7781 0.4190 0.7229 0.016 Uiso 1 1 calc R . .
H6B H 0.8841 0.5468 0.7284 0.016 Uiso 1 1 calc R . .
C7 C 0.6021(3) 0.5576(3) 0.67170(9) 0.0139(5) Uani 1 1 d . . .
H7A H 0.5837 0.6491 0.6822 0.017 Uiso 1 1 calc R . .
H7B H 0.5692 0.4992 0.6989 0.017 Uiso 1 1 calc R . .
C8 C 0.5071(3) 0.5285(2) 0.62621(9) 0.0128(5) Uani 1 1 d . . .
C9 C 0.3603(3) 0.5785(2) 0.62019(9) 0.0158(5) Uani 1 1 d . . .
H9A H 0.3171 0.6356 0.6442 0.019 Uiso 1 1 calc R . .
C10 C 0.2771(3) 0.5438(3) 0.57839(9) 0.0181(5) Uani 1 1 d . . .
H10A H 0.1761 0.5770 0.5734 0.022 Uiso 1 1 calc R . .
C11 C 0.3421(3) 0.4608(3) 0.54420(9) 0.0180(5) Uani 1 1 d . . .
H11A H 0.2865 0.4358 0.5155 0.022 Uiso 1 1 calc R . .
C12 C 0.4898(3) 0.4144(2) 0.55222(9) 0.0153(5) Uani 1 1 d . . .
H12A H 0.5353 0.3578 0.5285 0.018 Uiso 1 1 calc R . .
C13 C 0.8450(3) 0.6586(2) 0.64407(9) 0.0140(5) Uani 1 1 d . . .
C14 C 0.9844(3) 0.7028(3) 0.66355(10) 0.0187(5) Uani 1 1 d . . .
H14A H 1.0341 0.6549 0.6891 0.022 Uiso 1 1 calc R . .
C15 C 1.0500(3) 0.8170(3) 0.64547(11) 0.0231(6) Uani 1 1 d . . .
H15A H 1.1443 0.8472 0.6591 0.028 Uiso 1 1 calc R . .
C16 C 0.9811(3) 0.8876(3) 0.60802(10) 0.0232(6) Uani 1 1 d . . .
H16A H 1.0276 0.9654 0.5958 0.028 Uiso 1 1 calc R . .
C17 C 0.8424(3) 0.8430(3) 0.58855(10) 0.0222(6) Uani 1 1 d . . .
H17A H 0.7936 0.8908 0.5628 0.027 Uiso 1 1 calc R . .
C18 C 0.7750(3) 0.7296(2) 0.60625(9) 0.0187(5) Uani 1 1 d . . .
H18A H 0.6804 0.7000 0.5926 0.022 Uiso 1 1 calc R . .
S1 S 0.89393(7) 0.44625(6) 0.48912(2) 0.01340(12) Uani 1 1 d . . .
C19 C 0.8588(3) 0.6156(3) 0.47015(9) 0.0187(5) Uani 1 1 d . . .
O2 O 0.9010(2) 0.45794(18) 0.54262(6) 0.0188(4) Uani 1 1 d . . .
O3 O 1.0422(2) 0.41664(18) 0.46715(6) 0.0204(4) Uani 1 1 d . . .
O4 O 0.7648(2) 0.37426(19) 0.47017(7) 0.0246(4) Uani 1 1 d . . .
F1 F 0.9729(2) 0.69334(16) 0.48464(7) 0.0309(4) Uani 1 1 d . . .
F2 F 0.8470(2) 0.62386(17) 0.42110(5) 0.0299(4) Uani 1 1 d . . .
F3 F 0.72832(19) 0.66004(16) 0.48960(6) 0.0268(4) Uani 1 1 d . . .
O1 O 0.7718(2) 0.20141(17) 0.58448(6) 0.0159(4) Uani 1 1 d D . .
H1B H 0.688(2) 0.172(3) 0.5714(9) 0.019 Uiso 1 1 d D . .
H1C H 0.794(3) 0.154(3) 0.6103(8) 0.019 Uiso 1 1 d D . .
S2 S 0.67774(7) 0.13950(6) 0.70712(2) 0.01461(13) Uani 1 1 d . . .
O5 O 0.6044(2) 0.25406(18) 0.68602(7) 0.0214(4) Uani 1 1 d . . .
O6 O 0.8185(2) 0.10096(19) 0.68234(6) 0.0203(4) Uani 1 1 d . . .
O7 O 0.6837(2) 0.13614(18) 0.76012(6) 0.0212(4) Uani 1 1 d . . .
C20 C 0.5465(3) 0.0074(3) 0.68996(9) 0.0178(5) Uani 1 1 d . . .
F4 F 0.59705(18) -0.10861(15) 0.70614(6) 0.0269(3) Uani 1 1 d . . .
F5 F 0.40579(17) 0.02512(16) 0.70889(6) 0.0247(3) Uani 1 1 d . . .
F6 F 0.53245(19) 0.00061(17) 0.64132(5) 0.0264(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.954(2) . ?
Cu1 N3 1.957(2) . ?
Cu1 O1 2.0407(17) . ?
Cu1 N2 2.083(2) . ?
Cu1 O2 2.2029(17) . ?
N1 C1 1.337(3) . ?
N1 C5 1.354(3) . ?
N2 C13 1.471(3) . ?
N2 C6 1.489(3) . ?
N2 C7 1.502(3) . ?
N3 C8 1.344(3) . ?
N3 C12 1.350(3) . ?
C1 C2 1.383(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.389(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.383(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.506(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.512(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.383(3) . ?
C9 C10 1.388(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.376(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.384(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.395(4) . ?
C13 C18 1.394(4) . ?
C14 C15 1.387(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.380(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.391(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.383(4) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
S1 O4 1.4354(19) . ?
S1 O3 1.4497(18) . ?
S1 O2 1.4547(17) . ?
S1 C19 1.829(3) . ?
C19 F3 1.329(3) . ?
C19 F1 1.329(3) . ?
C19 F2 1.335(3) . ?
O1 H1B 0.863(16) . ?
O1 H1C 0.872(16) . ?
S2 O7 1.4362(17) . ?
S2 O5 1.4490(19) . ?
S2 O6 1.4487(18) . ?
S2 C20 1.826(3) . ?
C20 F6 1.324(3) . ?
C20 F5 1.338(3) . ?
C20 F4 1.336(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
N1 Cu1 N3 165.94(9) . . ?
N1 Cu1 O1 89.42(8) . . ?
N3 Cu1 O1 100.13(8) . . ?
N1 Cu1 N2 82.58(8) . . ?
N3 Cu1 N2 84.53(8) . . ?
O1 Cu1 N2 155.58(7) . . ?
N1 Cu1 O2 90.52(8) . . ?
N3 Cu1 O2 99.28(8) . . ?
O1 Cu1 O2 92.44(7) . . ?
N2 Cu1 O2 110.59(7) . . ?
C1 N1 C5 120.1(2) . . ?
C1 N1 Cu1 125.89(17) . . ?
C5 N1 Cu1 113.89(16) . . ?
C13 N2 C6 113.92(19) . . ?
C13 N2 C7 112.01(19) . . ?
C6 N2 C7 111.84(19) . . ?
C13 N2 Cu1 111.24(14) . . ?
C6 N2 Cu1 102.59(14) . . ?
C7 N2 Cu1 104.44(14) . . ?
C8 N3 C12 119.1(2) . . ?
C8 N3 Cu1 114.42(16) . . ?
C12 N3 Cu1 126.48(17) . . ?
N1 C1 C2 121.8(2) . . ?
N1 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
C1 C2 C3 118.3(2) . . ?
C1 C2 H2A 120.8 . . ?
C3 C2 H2A 120.8 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
N1 C5 C4 120.8(2) . . ?
N1 C5 C6 114.9(2) . . ?
C4 C5 C6 124.3(2) . . ?
N2 C6 C5 109.95(18) . . ?
N2 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 C8 111.51(19) . . ?
N2 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N3 C8 C9 121.9(2) . . ?
N3 C8 C7 116.3(2) . . ?
C9 C8 C7 121.8(2) . . ?
C8 C9 C10 118.8(2) . . ?
C8 C9 H9A 120.6 . . ?
C10 C9 H9A 120.6 . . ?
C11 C10 C9 119.5(2) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C10 C11 C12 119.0(2) . . ?
C10 C11 H11A 120.5 . . ?
C12 C11 H11A 120.5 . . ?
N3 C12 C11 121.7(2) . . ?
N3 C12 H12A 119.1 . . ?
C11 C12 H12A 119.1 . . ?
C14 C13 C18 119.2(2) . . ?
C14 C13 N2 121.6(2) . . ?
C18 C13 N2 119.2(2) . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C15 C16 C17 118.8(3) . . ?
C15 C16 H16A 120.6 . . ?
C17 C16 H16A 120.6 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C13 120.3(3) . . ?
C17 C18 H18A 119.8 . . ?
C13 C18 H18A 119.8 . . ?
O4 S1 O3 116.11(11) . . ?
O4 S1 O2 115.51(11) . . ?
O3 S1 O2 112.85(11) . . ?
O4 S1 C19 104.66(12) . . ?
O3 S1 C19 103.31(11) . . ?
O2 S1 C19 102.07(11) . . ?
F3 C19 F1 108.3(2) . . ?
F3 C19 F2 107.9(2) . . ?
F1 C19 F2 108.2(2) . . ?
F3 C19 S1 110.73(18) . . ?
F1 C19 S1 110.94(17) . . ?
F2 C19 S1 110.61(19) . . ?
S1 O2 Cu1 140.42(12) . . ?
Cu1 O1 H1B 119.8(19) . . ?
Cu1 O1 H1C 104.8(19) . . ?
H1B O1 H1C 108(2) . . ?
O7 S2 O5 115.40(12) . . ?
O7 S2 O6 115.19(11) . . ?
O5 S2 O6 114.06(11) . . ?
O7 S2 C20 105.02(11) . . ?
O5 S2 C20 102.81(12) . . ?
O6 S2 C20 102.01(12) . . ?
F6 C20 F5 107.7(2) . . ?
F6 C20 F4 108.1(2) . . ?
F5 C20 F4 107.1(2) . . ?
F6 C20 S2 110.44(18) . . ?
F5 C20 S2 111.87(18) . . ?
F4 C20 S2 111.49(17) . . ?

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
N3 Cu1 N1 C1 173.9(3) . . . . ?
O1 Cu1 N1 C1 40.7(2) . . . . ?
N2 Cu1 N1 C1 -162.4(2) . . . . ?
O2 Cu1 N1 C1 -51.7(2) . . . . ?
N3 Cu1 N1 C5 -2.7(4) . . . . ?
O1 Cu1 N1 C5 -135.82(17) . . . . ?
N2 Cu1 N1 C5 21.05(17) . . . . ?
O2 Cu1 N1 C5 131.75(17) . . . . ?
N1 Cu1 N2 C13 88.60(16) . . . . ?
N3 Cu1 N2 C13 -97.04(16) . . . . ?
O1 Cu1 N2 C13 160.46(17) . . . . ?
O2 Cu1 N2 C13 0.84(17) . . . . ?
N1 Cu1 N2 C6 -33.57(14) . . . . ?
N3 Cu1 N2 C6 140.79(15) . . . . ?
O1 Cu1 N2 C6 38.3(3) . . . . ?
O2 Cu1 N2 C6 -121.33(14) . . . . ?
N1 Cu1 N2 C7 -150.39(16) . . . . ?
N3 Cu1 N2 C7 23.97(15) . . . . ?
O1 Cu1 N2 C7 -78.5(2) . . . . ?
O2 Cu1 N2 C7 121.85(15) . . . . ?
N1 Cu1 N3 C8 10.8(4) . . . . ?
O1 Cu1 N3 C8 142.97(16) . . . . ?
N2 Cu1 N3 C8 -12.83(17) . . . . ?
O2 Cu1 N3 C8 -122.84(17) . . . . ?
N1 Cu1 N3 C12 -169.7(3) . . . . ?
O1 Cu1 N3 C12 -37.6(2) . . . . ?
N2 Cu1 N3 C12 166.6(2) . . . . ?
O2 Cu1 N3 C12 56.6(2) . . . . ?
C5 N1 C1 C2 0.7(3) . . . . ?
Cu1 N1 C1 C2 -175.69(18) . . . . ?
N1 C1 C2 C3 0.0(4) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C1 N1 C5 C4 -1.0(3) . . . . ?
Cu1 N1 C5 C4 175.76(19) . . . . ?
C1 N1 C5 C6 -178.9(2) . . . . ?
Cu1 N1 C5 C6 -2.2(3) . . . . ?
C3 C4 C5 N1 0.6(4) . . . . ?
C3 C4 C5 C6 178.4(2) . . . . ?
C13 N2 C6 C5 -79.8(2) . . . . ?
C7 N2 C6 C5 151.9(2) . . . . ?
Cu1 N2 C6 C5 40.5(2) . . . . ?
N1 C5 C6 N2 -27.9(3) . . . . ?
C4 C5 C6 N2 154.3(2) . . . . ?
C13 N2 C7 C8 89.6(2) . . . . ?
C6 N2 C7 C8 -141.1(2) . . . . ?
Cu1 N2 C7 C8 -30.9(2) . . . . ?
C12 N3 C8 C9 0.3(3) . . . . ?
Cu1 N3 C8 C9 179.83(18) . . . . ?
C12 N3 C8 C7 177.9(2) . . . . ?
Cu1 N3 C8 C7 -2.6(3) . . . . ?
N2 C7 C8 N3 24.1(3) . . . . ?
N2 C7 C8 C9 -158.3(2) . . . . ?
N3 C8 C9 C10 -0.1(3) . . . . ?
C7 C8 C9 C10 -177.5(2) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C8 N3 C12 C11 -0.6(3) . . . . ?
Cu1 N3 C12 C11 179.97(18) . . . . ?
C10 C11 C12 N3 0.6(4) . . . . ?
C6 N2 C13 C14 5.3(3) . . . . ?
C7 N2 C13 C14 133.4(2) . . . . ?
Cu1 N2 C13 C14 -110.1(2) . . . . ?
C6 N2 C13 C18 -175.3(2) . . . . ?
C7 N2 C13 C18 -47.1(3) . . . . ?
Cu1 N2 C13 C18 69.4(2) . . . . ?
C18 C13 C14 C15 0.7(4) . . . . ?
N2 C13 C14 C15 -179.8(2) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C16 C17 C18 C13 0.2(4) . . . . ?
C14 C13 C18 C17 -0.4(4) . . . . ?
N2 C13 C18 C17 -179.9(2) . . . . ?
O4 S1 C19 F3 60.98(19) . . . . ?
O3 S1 C19 F3 -177.05(16) . . . . ?
O2 S1 C19 F3 -59.76(19) . . . . ?
O4 S1 C19 F1 -178.70(17) . . . . ?
O3 S1 C19 F1 -56.7(2) . . . . ?
O2 S1 C19 F1 60.6(2) . . . . ?
O4 S1 C19 F2 -58.6(2) . . . . ?
O3 S1 C19 F2 63.4(2) . . . . ?
O2 S1 C19 F2 -179.34(17) . . . . ?
O4 S1 O2 Cu1 4.5(2) . . . . ?
O3 S1 O2 Cu1 -132.37(17) . . . . ?
C19 S1 O2 Cu1 117.42(18) . . . . ?
N1 Cu1 O2 S1 135.69(19) . . . . ?
N3 Cu1 O2 S1 -54.44(19) . . . . ?
O1 Cu1 O2 S1 46.24(19) . . . . ?
N2 Cu1 O2 S1 -142.04(17) . . . . ?
O7 S2 C20 F6 -179.71(18) . . . . ?
O5 S2 C20 F6 59.2(2) . . . . ?
O6 S2 C20 F6 -59.2(2) . . . . ?
O7 S2 C20 F5 60.4(2) . . . . ?
O5 S2 C20 F5 -60.7(2) . . . . ?
O6 S2 C20 F5 -179.12(17) . . . . ?
O7 S2 C20 F4 -59.6(2) . . . . ?
O5 S2 C20 F4 179.36(18) . . . . ?
O6 S2 C20 F4 61.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        70.95
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.053
####################################################################### 
# 
# 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_full_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1560839'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Cu(DPA-Ph)(PyCH2NHCH2Ph)(OTf)](OTf)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H31 Cu F3 N5 O3 S, C F3 S O3'
_chemical_formula_sum            'C33 H31 Cu F6 N5 O6 S2'
_chemical_formula_weight         835.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0986(12)
_cell_length_b                   13.5819(14)
_cell_length_c                   15.2704(16)
_cell_angle_alpha                68.475(10)
_cell_angle_beta                 72.790(10)
_cell_angle_gamma                73.322(10)
_cell_volume                     1823.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3312
_cell_measurement_theta_min      4.9650
_cell_measurement_theta_max      72.8860

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             854
_exptl_absorpt_coefficient_mu    2.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6202
_exptl_absorpt_correction_T_max  0.7782
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,Version 1.171.36.28 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  Mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12123
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_sigmaI/netI    0.0944
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.57
_diffrn_reflns_theta_max         69.99
_reflns_number_total             6796
_reflns_number_gt                4928
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

# start Validation Reply Form

_vrf_PLAT082_full                
;
PROBLEM:  High R1 Value ..................................       0.11 Report
RESPONSE: This problem was derived from the poor data collected from a crapy 
crystal of this sample . The commands of DFIX, DELU/SIMU, DMAP have been used 
for the solution of X-ray diffraction data, in order to give a reasonble crystal
structure.Same reason leads to the arised problems listed in PLAT084 and PLAT341.
as following.
;

# end Validation Reply Form



_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)+(0.0537P)²+40.7722P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6796
_refine_ls_number_parameters     591
_refine_ls_number_restraints     399
_refine_ls_R_factor_all          0.1586
_refine_ls_R_factor_gt           0.1146
_refine_ls_wR_factor_ref         0.3220
_refine_ls_wR_factor_gt          0.3084
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.75066(11) 0.15675(9) 0.24630(7) 0.0274(3) Uani 1 1 d . . .
N1 N 0.7223(7) 0.2822(5) 0.1281(4) 0.0306(15) Uani 1 1 d . . .
N2 N 0.8513(7) 0.0766(5) 0.1166(4) 0.0316(15) Uani 1 1 d . . .
N3 N 0.5853(6) 0.0999(5) 0.2483(4) 0.0279(14) Uani 1 1 d . . .
N4 N 0.8185(6) 0.0263(5) 0.3517(4) 0.0269(14) Uani 1 1 d . . .
N5 N 0.9019(7) 0.2112(5) 0.2703(4) 0.0369(17) Uani 1 1 d D . .
H5A H 0.848(3) 0.229(2) 0.3232(15) 0.044 Uiso 1 1 d D . .
C1 C 0.6347(9) 0.3746(6) 0.1318(6) 0.0362(19) Uani 1 1 d . . .
H1A H 0.5724 0.3786 0.1913 0.043 Uiso 1 1 calc R . .
C2 C 0.6307(9) 0.4659(7) 0.0517(6) 0.042(2) Uani 1 1 d . . .
H2A H 0.5649 0.5311 0.0551 0.051 Uiso 1 1 calc R . .
C3 C 0.7257(10) 0.4589(7) -0.0334(6) 0.048(2) Uani 1 1 d . . .
H3A H 0.7299 0.5213 -0.0883 0.058 Uiso 1 1 calc R . .
C4 C 0.8133(10) 0.3632(7) -0.0389(6) 0.044(2) Uani 1 1 d . . .
H4A H 0.8752 0.3574 -0.0980 0.052 Uiso 1 1 calc R . .
C5 C 0.8101(8) 0.2726(6) 0.0454(5) 0.0331(18) Uani 1 1 d . . .
C6 C 0.9122(8) 0.1684(6) 0.0456(5) 0.0320(18) Uani 1 1 d . . .
H6A H 0.9367 0.1600 -0.0194 0.038 Uiso 1 1 calc R . .
H6B H 1.0002 0.1693 0.0612 0.038 Uiso 1 1 calc R . .
C7 C 0.7225(8) 0.0675(6) 0.0951(5) 0.0319(18) Uani 1 1 d . . .
H7A H 0.7460 0.0055 0.0701 0.038 Uiso 1 1 calc R . .
H7B H 0.6931 0.1335 0.0435 0.038 Uiso 1 1 calc R . .
C8 C 0.5985(8) 0.0526(6) 0.1810(5) 0.0290(17) Uani 1 1 d . . .
C9 C 0.4994(8) -0.0033(6) 0.1872(5) 0.0336(17) Uani 1 1 d . . .
H9A H 0.5100 -0.0359 0.1394 0.040 Uiso 1 1 calc R . .
C10 C 0.3845(8) -0.0108(7) 0.2643(5) 0.0352(19) Uani 1 1 d . . .
H10A H 0.3159 -0.0499 0.2709 0.042 Uiso 1 1 calc R . .
C11 C 0.3705(9) 0.0388(7) 0.3315(5) 0.038(2) Uani 1 1 d . . .
H11A H 0.2914 0.0352 0.3842 0.046 Uiso 1 1 calc R . .
C12 C 0.4715(8) 0.0935(6) 0.3215(5) 0.0300(17) Uani 1 1 d . . .
H12A H 0.4608 0.1280 0.3680 0.036 Uiso 1 1 calc R . .
C13 C 0.9479(8) -0.0234(6) 0.1454(5) 0.0314(17) Uani 1 1 d . . .
C14 C 1.0941(9) -0.0304(7) 0.1270(5) 0.0369(19) Uani 1 1 d . . .
H14A H 1.1327 0.0323 0.0906 0.044 Uiso 1 1 calc R . .
C15 C 1.1830(9) -0.1279(7) 0.1614(6) 0.042(2) Uani 1 1 d . . .
H15A H 1.2818 -0.1308 0.1485 0.050 Uiso 1 1 calc R . .
C16 C 1.1305(10) -0.2210(8) 0.2143(5) 0.044(2) Uani 1 1 d . . .
H16A H 1.1917 -0.2878 0.2376 0.053 Uiso 1 1 calc R . .
C17 C 0.9889(10) -0.2139(7) 0.2317(5) 0.044(2) Uani 1 1 d . . .
H17A H 0.9516 -0.2773 0.2681 0.053 Uiso 1 1 calc R . .
C18 C 0.8956(9) -0.1177(6) 0.1985(5) 0.0357(19) Uani 1 1 d . . .
H18A H 0.7972 -0.1163 0.2119 0.043 Uiso 1 1 calc R . .
C19 C 0.7571(8) -0.0593(6) 0.4031(5) 0.0311(17) Uani 1 1 d . . .
H19A H 0.6644 -0.0559 0.3976 0.037 Uiso 1 1 calc R . .
C20 C 0.8228(8) -0.1516(6) 0.4631(5) 0.0308(17) Uani 1 1 d . . .
H20A H 0.7756 -0.2102 0.4988 0.037 Uiso 1 1 calc R . .
C21 C 0.9580(9) -0.1582(6) 0.4711(5) 0.0353(19) Uani 1 1 d . . .
H21A H 1.0061 -0.2213 0.5115 0.042 Uiso 1 1 calc R . .
C22 C 1.0218(8) -0.0697(7) 0.4182(5) 0.0335(18) Uani 1 1 d . . .
H22A H 1.1145 -0.0713 0.4224 0.040 Uiso 1 1 calc R . .
C23 C 0.9489(7) 0.0206(6) 0.3596(5) 0.0285(16) Uani 1 1 d . . .
C24 C 1.0116(8) 0.1188(6) 0.3004(5) 0.0329(18) Uani 1 1 d D . .
H24A H 1.0621 0.1344 0.3388 0.039 Uiso 1 1 calc R . .
H24B H 1.0810 0.1047 0.2429 0.039 Uiso 1 1 calc R . .
C25 C 0.9576(8) 0.3101(6) 0.2053(5) 0.0346(18) Uani 1 1 d D . .
H25A H 0.8797 0.3659 0.1787 0.041 Uiso 1 1 calc R . .
H25B H 1.0307 0.2923 0.1506 0.041 Uiso 1 1 calc R . .
C26 C 1.0214(9) 0.3554(6) 0.2575(5) 0.0344(19) Uani 1 1 d . . .
C27 C 1.1661(8) 0.3280(7) 0.2557(5) 0.038(2) Uani 1 1 d . . .
H27A H 1.2274 0.2809 0.2209 0.045 Uiso 1 1 calc R . .
C28 C 1.2204(9) 0.3706(7) 0.3056(6) 0.044(2) Uani 1 1 d . . .
H28A H 1.3188 0.3523 0.3047 0.052 Uiso 1 1 calc R . .
C29 C 1.1314(11) 0.4385(8) 0.3558(6) 0.051(2) Uani 1 1 d . . .
H29A H 1.1687 0.4665 0.3900 0.061 Uiso 1 1 calc R . .
C30 C 0.9893(12) 0.4665(7) 0.3573(7) 0.055(3) Uani 1 1 d . . .
H30A H 0.9286 0.5141 0.3917 0.066 Uiso 1 1 calc R . .
C31 C 0.9348(10) 0.4252(7) 0.3084(6) 0.043(2) Uani 1 1 d . . .
H31A H 0.8363 0.4448 0.3096 0.052 Uiso 1 1 calc R . .
S1 S 0.59525(19) 0.23377(15) 0.45552(12) 0.0311(4) Uani 1 1 d DU . .
O1 O 0.5924(6) 0.2733(5) 0.3528(4) 0.0388(13) Uani 1 1 d U A .
O2 O 0.7357(6) 0.2026(5) 0.4722(4) 0.0394(13) Uani 1 1 d U A .
O3 O 0.5012(6) 0.1616(5) 0.5126(4) 0.0457(14) Uani 1 1 d U A .
C32 C 0.5170(19) 0.3543(15) 0.4918(13) 0.0501(18) Uani 0.578(11) 1 d PU A 1
F1 F 0.6051(11) 0.4262(8) 0.4518(7) 0.053(2) Uani 0.578(11) 1 d PU A 1
F2 F 0.5075(11) 0.3225(8) 0.5888(7) 0.051(2) Uani 0.578(11) 1 d PU A 1
F3 F 0.3915(11) 0.4016(9) 0.4723(8) 0.055(2) Uani 0.578(11) 1 d PU A 1
C32' C 0.518(2) 0.3548(14) 0.4931(13) 0.0505(19) Uani 0.422(11) 1 d PDU A 2
F1' F 0.5759(14) 0.4369(11) 0.4294(10) 0.050(2) Uani 0.422(11) 1 d PDU A 2
F2' F 0.5319(15) 0.3459(12) 0.5801(9) 0.053(2) Uani 0.422(11) 1 d PDU A 2
F3' F 0.3791(13) 0.3805(13) 0.4973(11) 0.056(2) Uani 0.422(11) 1 d PDU A 2
C33 C 0.2800(14) 0.3154(10) 0.9048(9) 0.063(2) Uani 0.853(4) 1 d PU B 1
F4 F 0.3773(9) 0.3671(6) 0.8349(5) 0.074(2) Uani 0.853(4) 1 d PU B 1
F5 F 0.1778(8) 0.3936(6) 0.9319(6) 0.075(2) Uani 0.853(4) 1 d PU B 1
F6 F 0.2222(9) 0.2677(7) 0.8675(6) 0.083(2) Uani 0.853(4) 1 d PU B 1
S2 S 0.3566(3) 0.2175(2) 1.00552(17) 0.0353(6) Uani 0.853(4) 1 d PU B 1
O4 O 0.4602(9) 0.1412(6) 0.9642(5) 0.053(2) Uani 0.853(4) 1 d PU B 1
O5 O 0.2327(7) 0.1802(7) 1.0709(6) 0.055(2) Uani 0.853(4) 1 d PU B 1
O6 O 0.4139(7) 0.2790(5) 1.0392(5) 0.0399(16) Uani 0.853(4) 1 d PU B 1
S2' S 0.3430(17) 0.2277(13) 0.9832(12) 0.050(3) Uani 0.147(4) 1 d PDU B 2
O4' O 0.384(4) 0.1171(16) 0.985(3) 0.051(5) Uani 0.147(4) 1 d PDU B 2
O5' O 0.201(2) 0.260(3) 1.029(3) 0.061(6) Uani 0.147(4) 1 d PDU B 2
O6' O 0.451(3) 0.266(3) 0.999(3) 0.048(5) Uani 0.147(4) 1 d PDU B 2
C33' C 0.363(2) 0.3152(19) 0.8611(17) 0.073(4) Uani 0.147(4) 1 d PDU B 2
F4' F 0.491(2) 0.329(3) 0.828(3) 0.085(7) Uani 0.147(4) 1 d PDU B 2
F5' F 0.272(3) 0.402(2) 0.872(3) 0.075(5) Uani 0.147(4) 1 d PDU B 2
F6' F 0.322(4) 0.271(3) 0.814(3) 0.076(5) Uani 0.147(4) 1 d PDU 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 2.003(6) . ?
Cu1 N4 2.016(5) . ?
Cu1 N3 2.019(7) . ?
Cu1 N5 2.048(8) . ?
Cu1 N2 2.428(6) . ?
Cu1 O1 2.570(6) . ?
N1 C1 1.321(10) . ?
N1 C5 1.338(9) . ?
N2 C13 1.431(9) . ?
N2 C6 1.470(9) . ?
N2 C7 1.479(11) . ?
N3 C12 1.343(9) . ?
N3 C8 1.357(10) . ?
N4 C23 1.335(10) . ?
N4 C19 1.345(9) . ?
N5 C24 1.447(10) . ?
N5 C25 1.493(10) . ?
N5 H5A 0.902(17) . ?
C1 C2 1.387(11) . ?
C1 H1A 0.9500 . ?
C2 C3 1.386(12) . ?
C2 H2A 0.9500 . ?
C3 C4 1.361(13) . ?
C3 H3A 0.9500 . ?
C4 C5 1.417(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.491(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.520(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.384(11) . ?
C9 C10 1.384(10) . ?
C9 H9A 0.9500 . ?
C10 C11 1.375(12) . ?
C10 H10A 0.9500 . ?
C11 C12 1.370(12) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.396(11) . ?
C13 C14 1.401(11) . ?
C14 C15 1.386(11) . ?
C14 H14A 0.9500 . ?
C15 C16 1.383(13) . ?
C15 H15A 0.9500 . ?
C16 C17 1.357(13) . ?
C16 H16A 0.9500 . ?
C17 C18 1.393(11) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.375(10) . ?
C19 H19A 0.9500 . ?
C20 C21 1.381(12) . ?
C20 H20A 0.9500 . ?
C21 C22 1.391(11) . ?
C21 H21A 0.9500 . ?
C22 C23 1.383(10) . ?
C22 H22A 0.9500 . ?
C23 C24 1.503(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.523(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.390(12) . ?
C26 C27 1.394(11) . ?
C27 C28 1.404(13) . ?
C27 H27A 0.9500 . ?
C28 C29 1.372(13) . ?
C28 H28A 0.9500 . ?
C29 C30 1.371(15) . ?
C29 H29A 0.9500 . ?
C30 C31 1.378(15) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
S1 O3 1.428(6) . ?
S1 O2 1.430(6) . ?
S1 O1 1.466(5) . ?
S1 C32 1.810(19) . ?
S1 C32' 1.825(19) . ?
C32 F3 1.31(2) . ?
C32 F2 1.36(2) . ?
C32 F1 1.36(2) . ?
C32' F1' 1.331(19) . ?
C32' F3' 1.33(2) . ?
C32' F2' 1.34(2) . ?
C33 F6 1.330(15) . ?
C33 F5 1.345(15) . ?
C33 F4 1.350(14) . ?
C33 S2 1.829(12) . ?
S2 O4 1.426(8) . ?
S2 O6 1.438(8) . ?
S2 O5 1.440(7) . ?
S2' O5' 1.42(2) . ?
S2' O4' 1.43(2) . ?
S2' O6' 1.45(2) . ?
S2' C33' 1.79(2) . ?
C33' F4' 1.29(2) . ?
C33' F6' 1.30(3) . ?
C33' F5' 1.30(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
N1 Cu1 N4 169.0(3) . . ?
N1 Cu1 N3 93.2(3) . . ?
N4 Cu1 N3 94.2(2) . . ?
N1 Cu1 N5 93.6(3) . . ?
N4 Cu1 N5 80.3(3) . . ?
N3 Cu1 N5 169.5(2) . . ?
N1 Cu1 N2 76.6(2) . . ?
N4 Cu1 N2 96.7(2) . . ?
N3 Cu1 N2 79.3(2) . . ?
N5 Cu1 N2 110.1(2) . . ?
N1 Cu1 O1 90.1(2) . . ?
N4 Cu1 O1 97.9(2) . . ?
N3 Cu1 O1 91.8(2) . . ?
N5 Cu1 O1 80.2(2) . . ?
N2 Cu1 O1 163.4(2) . . ?
C1 N1 C5 120.9(6) . . ?
C1 N1 Cu1 122.6(5) . . ?
C5 N1 Cu1 116.0(5) . . ?
C13 N2 C6 117.0(6) . . ?
C13 N2 C7 114.9(6) . . ?
C6 N2 C7 112.4(6) . . ?
C13 N2 Cu1 111.4(4) . . ?
C6 N2 Cu1 96.9(4) . . ?
C7 N2 Cu1 101.5(4) . . ?
C12 N3 C8 118.7(7) . . ?
C12 N3 Cu1 122.0(5) . . ?
C8 N3 Cu1 118.6(5) . . ?
C23 N4 C19 118.2(6) . . ?
C23 N4 Cu1 113.6(5) . . ?
C19 N4 Cu1 127.5(5) . . ?
C24 N5 C25 113.4(6) . . ?
C24 N5 Cu1 107.7(5) . . ?
C25 N5 Cu1 124.2(5) . . ?
C24 N5 H5A 108.0(18) . . ?
C25 N5 H5A 105(2) . . ?
Cu1 N5 H5A 95(3) . . ?
N1 C1 C2 122.1(7) . . ?
N1 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C3 C2 C1 117.7(8) . . ?
C3 C2 H2A 121.1 . . ?
C1 C2 H2A 121.1 . . ?
C4 C3 C2 120.5(8) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 118.7(8) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
N1 C5 C4 119.9(7) . . ?
N1 C5 C6 119.0(6) . . ?
C4 C5 C6 120.9(7) . . ?
N2 C6 C5 110.8(6) . . ?
N2 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C8 114.3(6) . . ?
N2 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
N2 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N3 C8 C9 121.7(6) . . ?
N3 C8 C7 117.8(7) . . ?
C9 C8 C7 120.4(7) . . ?
C8 C9 C10 118.6(7) . . ?
C8 C9 H9A 120.7 . . ?
C10 C9 H9A 120.7 . . ?
C11 C10 C9 119.4(8) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C12 C11 C10 119.4(7) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
N3 C12 C11 122.1(7) . . ?
N3 C12 H12A 118.9 . . ?
C11 C12 H12A 118.9 . . ?
C18 C13 C14 117.8(7) . . ?
C18 C13 N2 119.5(7) . . ?
C14 C13 N2 122.6(7) . . ?
C15 C14 C13 120.7(8) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C16 C15 C14 121.2(8) . . ?
C16 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
C17 C16 C15 117.9(8) . . ?
C17 C16 H16A 121.1 . . ?
C15 C16 H16A 121.1 . . ?
C16 C17 C18 122.8(8) . . ?
C16 C17 H17A 118.6 . . ?
C18 C17 H17A 118.6 . . ?
C17 C18 C13 119.6(8) . . ?
C17 C18 H18A 120.2 . . ?
C13 C18 H18A 120.2 . . ?
N4 C19 C20 122.7(7) . . ?
N4 C19 H19A 118.6 . . ?
C20 C19 H19A 118.6 . . ?
C19 C20 C21 119.3(7) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C20 C21 C22 118.2(7) . . ?
C20 C21 H21A 120.9 . . ?
C22 C21 H21A 120.9 . . ?
C23 C22 C21 119.3(7) . . ?
C23 C22 H22A 120.4 . . ?
C21 C22 H22A 120.4 . . ?
N4 C23 C22 122.3(7) . . ?
N4 C23 C24 115.6(6) . . ?
C22 C23 C24 122.1(7) . . ?
N5 C24 C23 110.5(6) . . ?
N5 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
N5 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
N5 C25 C26 112.1(6) . . ?
N5 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
N5 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C31 C26 C27 118.8(9) . . ?
C31 C26 C25 119.9(8) . . ?
C27 C26 C25 121.3(7) . . ?
C26 C27 C28 119.5(8) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C29 C28 C27 120.0(8) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C30 C29 C28 120.8(9) . . ?
C30 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
C29 C30 C31 119.7(9) . . ?
C29 C30 H30A 120.2 . . ?
C31 C30 H30A 120.2 . . ?
C30 C31 C26 121.2(9) . . ?
C30 C31 H31A 119.4 . . ?
C26 C31 H31A 119.4 . . ?
O3 S1 O2 116.9(4) . . ?
O3 S1 O1 113.5(4) . . ?
O2 S1 O1 112.8(3) . . ?
O3 S1 C32 104.1(6) . . ?
O2 S1 C32 105.0(7) . . ?
O1 S1 C32 102.5(6) . . ?
O3 S1 C32' 104.3(6) . . ?
O2 S1 C32' 104.3(7) . . ?
O1 S1 C32' 103.0(6) . . ?
C32 S1 C32' 0.7(11) . . ?
S1 O1 Cu1 118.1(3) . . ?
F3 C32 F2 109.9(14) . . ?
F3 C32 F1 109.9(14) . . ?
F2 C32 F1 106.0(15) . . ?
F3 C32 S1 113.8(14) . . ?
F2 C32 S1 106.1(11) . . ?
F1 C32 S1 110.8(11) . . ?
F1' C32' F3' 108.6(15) . . ?
F1' C32' F2' 107.8(17) . . ?
F3' C32' F2' 105.4(15) . . ?
F1' C32' S1 109.7(13) . . ?
F3' C32' S1 109.8(15) . . ?
F2' C32' S1 115.3(13) . . ?
F6 C33 F5 107.1(11) . . ?
F6 C33 F4 109.4(10) . . ?
F5 C33 F4 105.3(10) . . ?
F6 C33 S2 111.0(9) . . ?
F5 C33 S2 112.0(9) . . ?
F4 C33 S2 111.7(9) . . ?
O4 S2 O6 114.3(5) . . ?
O4 S2 O5 116.4(5) . . ?
O6 S2 O5 113.5(5) . . ?
O4 S2 C33 104.3(5) . . ?
O6 S2 C33 105.3(5) . . ?
O5 S2 C33 100.8(5) . . ?
O5' S2' O4' 116(2) . . ?
O5' S2' O6' 117(2) . . ?
O4' S2' O6' 113(2) . . ?
O5' S2' C33' 106(2) . . ?
O4' S2' C33' 110(2) . . ?
O6' S2' C33' 91(2) . . ?
F4' C33' F6' 114(3) . . ?
F4' C33' F5' 113(3) . . ?
F6' C33' F5' 111(2) . . ?
F4' C33' S2' 110(2) . . ?
F6' C33' S2' 106(2) . . ?
F5' C33' S2' 101(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Cu1 N1 C1 -142.1(13) . . . . ?
N3 Cu1 N1 C1 86.2(7) . . . . ?
N5 Cu1 N1 C1 -85.8(7) . . . . ?
N2 Cu1 N1 C1 164.4(7) . . . . ?
O1 Cu1 N1 C1 -5.6(7) . . . . ?
N4 Cu1 N1 C5 29.7(18) . . . . ?
N3 Cu1 N1 C5 -101.9(6) . . . . ?
N5 Cu1 N1 C5 86.1(6) . . . . ?
N2 Cu1 N1 C5 -23.7(6) . . . . ?
O1 Cu1 N1 C5 166.3(6) . . . . ?
N1 Cu1 N2 C13 159.2(6) . . . . ?
N4 Cu1 N2 C13 -11.9(5) . . . . ?
N3 Cu1 N2 C13 -104.8(5) . . . . ?
N5 Cu1 N2 C13 70.2(5) . . . . ?
O1 Cu1 N2 C13 -163.3(6) . . . . ?
N1 Cu1 N2 C6 36.7(4) . . . . ?
N4 Cu1 N2 C6 -134.4(4) . . . . ?
N3 Cu1 N2 C6 132.6(5) . . . . ?
N5 Cu1 N2 C6 -52.3(5) . . . . ?
O1 Cu1 N2 C6 74.2(9) . . . . ?
N1 Cu1 N2 C7 -77.9(4) . . . . ?
N4 Cu1 N2 C7 111.0(4) . . . . ?
N3 Cu1 N2 C7 18.0(4) . . . . ?
N5 Cu1 N2 C7 -166.9(4) . . . . ?
O1 Cu1 N2 C7 -40.5(9) . . . . ?
N1 Cu1 N3 C12 -117.1(6) . . . . ?
N4 Cu1 N3 C12 71.2(6) . . . . ?
N5 Cu1 N3 C12 13.5(17) . . . . ?
N2 Cu1 N3 C12 167.2(6) . . . . ?
O1 Cu1 N3 C12 -26.9(5) . . . . ?
N1 Cu1 N3 C8 72.6(5) . . . . ?
N4 Cu1 N3 C8 -99.1(5) . . . . ?
N5 Cu1 N3 C8 -156.8(12) . . . . ?
N2 Cu1 N3 C8 -3.1(5) . . . . ?
O1 Cu1 N3 C8 162.8(5) . . . . ?
N1 Cu1 N4 C23 34.7(17) . . . . ?
N3 Cu1 N4 C23 166.3(5) . . . . ?
N5 Cu1 N4 C23 -22.7(5) . . . . ?
N2 Cu1 N4 C23 86.6(5) . . . . ?
O1 Cu1 N4 C23 -101.3(5) . . . . ?
N1 Cu1 N4 C19 -135.3(13) . . . . ?
N3 Cu1 N4 C19 -3.7(6) . . . . ?
N5 Cu1 N4 C19 167.3(6) . . . . ?
N2 Cu1 N4 C19 -83.3(6) . . . . ?
O1 Cu1 N4 C19 88.7(6) . . . . ?
N1 Cu1 N5 C24 -139.5(5) . . . . ?
N4 Cu1 N5 C24 31.2(4) . . . . ?
N3 Cu1 N5 C24 89.9(15) . . . . ?
N2 Cu1 N5 C24 -62.4(5) . . . . ?
O1 Cu1 N5 C24 131.0(5) . . . . ?
N1 Cu1 N5 C25 -3.3(6) . . . . ?
N4 Cu1 N5 C25 167.4(6) . . . . ?
N3 Cu1 N5 C25 -133.9(13) . . . . ?
N2 Cu1 N5 C25 73.8(6) . . . . ?
O1 Cu1 N5 C25 -92.8(6) . . . . ?
C5 N1 C1 C2 -1.1(13) . . . . ?
Cu1 N1 C1 C2 170.4(7) . . . . ?
N1 C1 C2 C3 -2.1(14) . . . . ?
C1 C2 C3 C4 4.1(15) . . . . ?
C2 C3 C4 C5 -3.1(15) . . . . ?
C1 N1 C5 C4 2.1(13) . . . . ?
Cu1 N1 C5 C4 -169.9(7) . . . . ?
C1 N1 C5 C6 177.0(8) . . . . ?
Cu1 N1 C5 C6 5.0(10) . . . . ?
C3 C4 C5 N1 0.0(14) . . . . ?
C3 C4 C5 C6 -174.8(9) . . . . ?
C13 N2 C6 C5 -162.2(7) . . . . ?
C7 N2 C6 C5 61.6(8) . . . . ?
Cu1 N2 C6 C5 -43.9(7) . . . . ?
N1 C5 C6 N2 33.3(10) . . . . ?
C4 C5 C6 N2 -152.0(8) . . . . ?
C13 N2 C7 C8 91.0(7) . . . . ?
C6 N2 C7 C8 -131.9(6) . . . . ?
Cu1 N2 C7 C8 -29.4(7) . . . . ?
C12 N3 C8 C9 -1.2(10) . . . . ?
Cu1 N3 C8 C9 169.4(5) . . . . ?
C12 N3 C8 C7 175.8(6) . . . . ?
Cu1 N3 C8 C7 -13.6(8) . . . . ?
N2 C7 C8 N3 32.1(9) . . . . ?
N2 C7 C8 C9 -150.8(7) . . . . ?
N3 C8 C9 C10 -0.1(11) . . . . ?
C7 C8 C9 C10 -177.0(7) . . . . ?
C8 C9 C10 C11 1.2(11) . . . . ?
C9 C10 C11 C12 -0.9(12) . . . . ?
C8 N3 C12 C11 1.5(10) . . . . ?
Cu1 N3 C12 C11 -168.8(6) . . . . ?
C10 C11 C12 N3 -0.4(12) . . . . ?
C6 N2 C13 C18 -168.5(7) . . . . ?
C7 N2 C13 C18 -33.3(9) . . . . ?
Cu1 N2 C13 C18 81.4(8) . . . . ?
C6 N2 C13 C14 15.1(10) . . . . ?
C7 N2 C13 C14 150.3(7) . . . . ?
Cu1 N2 C13 C14 -95.0(7) . . . . ?
C18 C13 C14 C15 -0.5(11) . . . . ?
N2 C13 C14 C15 176.0(7) . . . . ?
C13 C14 C15 C16 0.3(12) . . . . ?
C14 C15 C16 C17 -0.2(13) . . . . ?
C15 C16 C17 C18 0.2(13) . . . . ?
C16 C17 C18 C13 -0.4(13) . . . . ?
C14 C13 C18 C17 0.5(11) . . . . ?
N2 C13 C18 C17 -176.1(7) . . . . ?
C23 N4 C19 C20 0.2(11) . . . . ?
Cu1 N4 C19 C20 169.8(6) . . . . ?
N4 C19 C20 C21 -0.6(12) . . . . ?
C19 C20 C21 C22 0.8(11) . . . . ?
C20 C21 C22 C23 -0.5(11) . . . . ?
C19 N4 C23 C22 0.0(11) . . . . ?
Cu1 N4 C23 C22 -170.9(6) . . . . ?
C19 N4 C23 C24 180.0(6) . . . . ?
Cu1 N4 C23 C24 9.0(8) . . . . ?
C21 C22 C23 N4 0.1(12) . . . . ?
C21 C22 C23 C24 -179.8(7) . . . . ?
C25 N5 C24 C23 -175.9(6) . . . . ?
Cu1 N5 C24 C23 -34.5(7) . . . . ?
N4 C23 C24 N5 17.8(9) . . . . ?
C22 C23 C24 N5 -162.3(7) . . . . ?
C24 N5 C25 C26 -68.5(8) . . . . ?
Cu1 N5 C25 C26 157.4(5) . . . . ?
N5 C25 C26 C31 -85.2(9) . . . . ?
N5 C25 C26 C27 94.6(8) . . . . ?
C31 C26 C27 C28 0.5(11) . . . . ?
C25 C26 C27 C28 -179.3(7) . . . . ?
C26 C27 C28 C29 0.1(12) . . . . ?
C27 C28 C29 C30 -0.6(13) . . . . ?
C28 C29 C30 C31 0.6(13) . . . . ?
C29 C30 C31 C26 0.0(13) . . . . ?
C27 C26 C31 C30 -0.5(12) . . . . ?
C25 C26 C31 C30 179.3(7) . . . . ?
O3 S1 O1 Cu1 -85.4(4) . . . . ?
O2 S1 O1 Cu1 50.6(5) . . . . ?
C32 S1 O1 Cu1 162.9(7) . . . . ?
C32' S1 O1 Cu1 162.4(7) . . . . ?
N1 Cu1 O1 S1 -165.4(4) . . . . ?
N4 Cu1 O1 S1 6.9(4) . . . . ?
N3 Cu1 O1 S1 101.4(4) . . . . ?
N5 Cu1 O1 S1 -71.8(4) . . . . ?
N2 Cu1 O1 S1 158.3(6) . . . . ?
O3 S1 C32 F3 -63.2(13) . . . . ?
O2 S1 C32 F3 173.3(11) . . . . ?
O1 S1 C32 F3 55.3(13) . . . . ?
C32' S1 C32 F3 -167(82) . . . . ?
O3 S1 C32 F2 57.7(12) . . . . ?
O2 S1 C32 F2 -65.7(12) . . . . ?
O1 S1 C32 F2 176.2(10) . . . . ?
C32' S1 C32 F2 -46(80) . . . . ?
O3 S1 C32 F1 172.3(11) . . . . ?
O2 S1 C32 F1 48.9(13) . . . . ?
O1 S1 C32 F1 -69.2(13) . . . . ?
C32' S1 C32 F1 69(80) . . . . ?
O3 S1 C32' F1' -165.0(12) . . . . ?
O2 S1 C32' F1' 71.8(14) . . . . ?
O1 S1 C32' F1' -46.2(15) . . . . ?
C32 S1 C32' F1' -88(80) . . . . ?
O3 S1 C32' F3' -45.7(13) . . . . ?
O2 S1 C32' F3' -168.9(11) . . . . ?
O1 S1 C32' F3' 73.1(13) . . . . ?
C32 S1 C32' F3' 31(80) . . . . ?
O3 S1 C32' F2' 73.1(15) . . . . ?
O2 S1 C32' F2' -50.0(15) . . . . ?
O1 S1 C32' F2' -168.1(13) . . . . ?
C32 S1 C32' F2' 150(81) . . . . ?
F6 C33 S2 O4 59.7(10) . . . . ?
F5 C33 S2 O4 179.4(9) . . . . ?
F4 C33 S2 O4 -62.7(10) . . . . ?
F6 C33 S2 O6 -179.6(8) . . . . ?
F5 C33 S2 O6 -59.9(10) . . . . ?
F4 C33 S2 O6 58.0(10) . . . . ?
F6 C33 S2 O5 -61.3(10) . . . . ?
F5 C33 S2 O5 58.4(10) . . . . ?
F4 C33 S2 O5 176.3(9) . . . . ?
O5' S2' C33' F4' 150(3) . . . . ?
O4' S2' C33' F4' -85(3) . . . . ?
O6' S2' C33' F4' 31(3) . . . . ?
O5' S2' C33' F6' -87(3) . . . . ?
O4' S2' C33' F6' 39(3) . . . . ?
O6' S2' C33' F6' 154(2) . . . . ?
O5' S2' C33' F5' 30(3) . . . . ?
O4' S2' C33' F5' 155(3) . . . . ?
O6' S2' C33' F5' -89(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        69.99
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.588
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.156
####################################################################### 
# 
# 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_full_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1561119'
_audit_update_record             
;
2017-07-10 deposited with the CCDC.
2017-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Cu(DPA-Me)2](OTf)2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H30 Cu N6, 2(C F3 S O3)'
_chemical_formula_sum            'C28 H30 Cu F6 N6 O6 S2'
_chemical_formula_weight         788.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1705(4)
_cell_length_b                   12.0872(4)
_cell_length_c                   14.4087(6)
_cell_angle_alpha                93.643(3)
_cell_angle_beta                 110.216(4)
_cell_angle_gamma                95.074(3)
_cell_volume                     1647.25(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10635
_cell_measurement_theta_min      3.6580
_cell_measurement_theta_max      73.2290

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             806
_exptl_absorpt_coefficient_mu    2.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5957
_exptl_absorpt_correction_T_max  0.7231
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,Version 1.171.36.28 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  Mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18194
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.69
_diffrn_reflns_theta_max         69.97
_reflns_number_total             6209
_reflns_number_gt                5568
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

# start Validation Reply Form

_vrf_PLAT094_full                
;
PROBLEM:  Ratio of Maximum / Minimum Residual Density ....       3.03 Report
RESPONSE: The maximum peak is located close to the pyridien ring N1,C1-C5 and 
all the atoms of this ring show good shape in ellipsoid style. No disorder 
treatment is required for this pyridine ring.
;

# end Validation Reply Form

_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)+(0.0597P)²+11.6841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6209
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1872
_refine_ls_wR_factor_gt          0.1854
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.19829(7) 0.73942(5) 0.26419(5) 0.01528(19) Uani 1 1 d . . .
N1 N 0.2905(4) 0.6197(3) 0.2165(3) 0.0160(8) Uani 1 1 d . . .
N2 N 0.0352(4) 0.6001(3) 0.2353(3) 0.0183(8) Uani 1 1 d . . .
N3 N -0.0019(4) 0.7632(3) 0.1145(3) 0.0187(8) Uani 1 1 d . . .
N4 N 0.3182(4) 0.8683(3) 0.2392(3) 0.0160(8) Uani 1 1 d . . .
N5 N 0.1505(4) 0.8685(3) 0.3486(3) 0.0175(8) Uani 1 1 d . . .
N6 N 0.3023(4) 0.7061(3) 0.4311(3) 0.0176(8) Uani 1 1 d . . .
C1 C 0.4293(5) 0.6250(4) 0.2319(4) 0.0193(10) Uani 1 1 d . . .
H1A H 0.4895 0.6905 0.2665 0.023 Uiso 1 1 calc R . .
C2 C 0.4867(5) 0.5384(4) 0.1991(4) 0.0219(10) Uani 1 1 d . . .
H2A H 0.5849 0.5444 0.2103 0.026 Uiso 1 1 calc R . .
C3 C 0.3991(5) 0.4425(4) 0.1496(4) 0.0240(11) Uani 1 1 d . . .
H3A H 0.4366 0.3820 0.1261 0.029 Uiso 1 1 calc R . .
C4 C 0.2563(5) 0.4354(4) 0.1348(4) 0.0222(10) Uani 1 1 d . . .
H4A H 0.1948 0.3698 0.1022 0.027 Uiso 1 1 calc R . .
C5 C 0.2057(5) 0.5263(4) 0.1687(3) 0.0189(10) Uani 1 1 d . . .
C6 C 0.0518(5) 0.5294(4) 0.1528(4) 0.0195(10) Uani 1 1 d . . .
H6A H 0.0047 0.5598 0.0889 0.023 Uiso 1 1 calc R . .
H6B H 0.0062 0.4527 0.1493 0.023 Uiso 1 1 calc R . .
C7 C -0.1083(5) 0.6369(4) 0.2001(4) 0.0190(10) Uani 1 1 d . . .
H7A H -0.1279 0.6708 0.2576 0.023 Uiso 1 1 calc R . .
H7B H -0.1792 0.5711 0.1698 0.023 Uiso 1 1 calc R . .
C8 C -0.1215(5) 0.7204(4) 0.1251(3) 0.0160(9) Uani 1 1 d . . .
C9 C -0.2515(5) 0.7528(4) 0.0719(4) 0.0195(10) Uani 1 1 d . . .
H9A H -0.3343 0.7228 0.0823 0.023 Uiso 1 1 calc R . .
C10 C -0.2592(5) 0.8294(4) 0.0036(4) 0.0220(10) Uani 1 1 d . . .
H10A H -0.3471 0.8538 -0.0327 0.026 Uiso 1 1 calc R . .
C11 C -0.1379(6) 0.8702(4) -0.0113(4) 0.0237(10) Uani 1 1 d . . .
H11A H -0.1411 0.9203 -0.0601 0.028 Uiso 1 1 calc R . .
C12 C -0.0109(5) 0.8362(4) 0.0466(4) 0.0219(10) Uani 1 1 d . . .
H12A H 0.0733 0.8659 0.0380 0.026 Uiso 1 1 calc R . .
C13 C 0.0459(5) 0.5311(4) 0.3188(4) 0.0223(10) Uani 1 1 d . . .
H13A H -0.0326 0.4709 0.2978 0.033 Uiso 1 1 calc R . .
H13B H 0.0420 0.5779 0.3756 0.033 Uiso 1 1 calc R . .
H13C H 0.1355 0.4988 0.3381 0.033 Uiso 1 1 calc R . .
C14 C 0.3720(5) 0.8715(4) 0.1660(3) 0.0187(9) Uani 1 1 d . . .
H14A H 0.3545 0.8073 0.1199 0.022 Uiso 1 1 calc R . .
C15 C 0.4518(5) 0.9653(4) 0.1560(4) 0.0228(10) Uani 1 1 d . . .
H15A H 0.4883 0.9655 0.1036 0.027 Uiso 1 1 calc R . .
C16 C 0.4784(6) 1.0592(4) 0.2233(4) 0.0262(11) Uani 1 1 d . . .
H16A H 0.5341 1.1242 0.2181 0.031 Uiso 1 1 calc R . .
C17 C 0.4223(5) 1.0563(4) 0.2978(4) 0.0224(10) Uani 1 1 d . . .
H17A H 0.4374 1.1200 0.3440 0.027 Uiso 1 1 calc R . .
C18 C 0.3435(5) 0.9594(4) 0.3046(4) 0.0176(9) Uani 1 1 d . . .
C19 C 0.2856(5) 0.9458(4) 0.3860(4) 0.0192(10) Uani 1 1 d . . .
H19A H 0.2680 1.0195 0.4104 0.023 Uiso 1 1 calc R . .
H19B H 0.3552 0.9153 0.4422 0.023 Uiso 1 1 calc R . .
C20 C 0.1229(5) 0.8242(4) 0.4343(4) 0.0200(10) Uani 1 1 d . . .
H20A H 0.0284 0.7804 0.4109 0.024 Uiso 1 1 calc R . .
H20B H 0.1229 0.8872 0.4817 0.024 Uiso 1 1 calc R . .
C21 C 0.2331(5) 0.7509(4) 0.4864(4) 0.0169(9) Uani 1 1 d . . .
C22 C 0.2590(5) 0.7302(4) 0.5841(4) 0.0236(10) Uani 1 1 d . . .
H22A H 0.2066 0.7614 0.6205 0.028 Uiso 1 1 calc R . .
C23 C 0.3623(5) 0.6632(4) 0.6282(4) 0.0239(11) Uani 1 1 d . . .
H23A H 0.3805 0.6462 0.6946 0.029 Uiso 1 1 calc R . .
C24 C 0.4387(6) 0.6213(4) 0.5737(4) 0.0237(10) Uani 1 1 d . . .
H24A H 0.5135 0.5783 0.6029 0.028 Uiso 1 1 calc R . .
C25 C 0.4035(5) 0.6437(4) 0.4757(4) 0.0212(10) Uani 1 1 d . . .
H25A H 0.4543 0.6130 0.4379 0.025 Uiso 1 1 calc R . .
C26 C 0.0346(5) 0.9341(4) 0.2977(4) 0.0233(10) Uani 1 1 d . . .
H26A H 0.0246 0.9906 0.3459 0.035 Uiso 1 1 calc R . .
H26B H -0.0538 0.8841 0.2683 0.035 Uiso 1 1 calc R . .
H26C H 0.0564 0.9709 0.2452 0.035 Uiso 1 1 calc R . .
C27 C 0.8414(6) 0.1848(5) 0.1581(4) 0.0280(11) Uani 1 1 d . . .
C28 C 0.7971(6) 0.7190(5) 0.5252(5) 0.0334(13) Uani 1 1 d . . .
S1 S 0.72309(13) 0.28310(10) 0.09593(9) 0.0215(3) Uani 1 1 d . . .
S2 S 0.73981(12) 0.81315(10) 0.42812(9) 0.0196(3) Uani 1 1 d . . .
F1 F 0.8370(5) 0.0969(3) 0.0952(3) 0.0429(9) Uani 1 1 d . . .
F2 F 0.8085(4) 0.1435(3) 0.2319(3) 0.0417(9) Uani 1 1 d . . .
F3 F 0.9749(4) 0.2316(3) 0.1958(3) 0.0471(9) Uani 1 1 d . . .
F4 F 0.7199(4) 0.6199(3) 0.4998(3) 0.0474(10) Uani 1 1 d . . .
F5 F 0.9317(3) 0.7018(3) 0.5447(3) 0.0477(10) Uani 1 1 d . . .
F6 F 0.7861(4) 0.7617(4) 0.6101(3) 0.0503(10) Uani 1 1 d . . .
O1 O 0.7830(4) 0.3214(3) 0.0247(3) 0.0270(8) Uani 1 1 d . . .
O2 O 0.7341(4) 0.3655(3) 0.1763(3) 0.0317(9) Uani 1 1 d . . .
O3 O 0.5892(4) 0.2147(4) 0.0539(3) 0.0393(10) Uani 1 1 d . . .
O4 O 0.7480(4) 0.7505(3) 0.3423(3) 0.0319(9) Uani 1 1 d . . .
O5 O 0.8426(4) 0.9101(3) 0.4670(3) 0.0271(8) Uani 1 1 d . . .
O6 O 0.5984(4) 0.8273(3) 0.4236(3) 0.0241(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.001(4) . ?
Cu1 N4 2.020(4) . ?
Cu1 N5 2.109(4) . ?
Cu1 N2 2.168(4) . ?
Cu1 N6 2.346(4) . ?
Cu1 N3 2.456(4) . ?
N1 C1 1.346(6) . ?
N1 C5 1.346(6) . ?
N2 C6 1.486(6) . ?
N2 C13 1.486(6) . ?
N2 C7 1.488(6) . ?
N3 C8 1.341(6) . ?
N3 C12 1.344(6) . ?
N4 C14 1.347(6) . ?
N4 C18 1.348(6) . ?
N5 C20 1.478(6) . ?
N5 C26 1.483(6) . ?
N5 C19 1.499(6) . ?
N6 C25 1.335(6) . ?
N6 C21 1.351(6) . ?
C1 C2 1.377(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.386(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.387(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.506(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.506(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.386(7) . ?
C9 C10 1.381(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.379(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.388(7) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.379(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.388(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.380(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.389(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.496(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.512(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.384(7) . ?
C22 C23 1.385(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.385(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.382(7) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 F2 1.331(6) . ?
C27 F3 1.332(7) . ?
C27 F1 1.339(6) . ?
C27 S1 1.819(6) . ?
C28 F4 1.328(7) . ?
C28 F5 1.338(6) . ?
C28 F6 1.341(7) . ?
C28 S2 1.830(6) . ?
S1 O3 1.440(4) . ?
S1 O1 1.443(4) . ?
S1 O2 1.446(4) . ?
S2 O4 1.440(4) . ?
S2 O5 1.441(4) . ?
S2 O6 1.443(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N4 95.59(16) . . ?
N1 Cu1 N5 164.58(16) . . ?
N4 Cu1 N5 81.37(15) . . ?
N1 Cu1 N2 80.41(15) . . ?
N4 Cu1 N2 159.92(16) . . ?
N5 Cu1 N2 107.45(15) . . ?
N1 Cu1 N6 92.85(15) . . ?
N4 Cu1 N6 107.63(15) . . ?
N5 Cu1 N6 73.90(15) . . ?
N2 Cu1 N6 92.28(14) . . ?
N1 Cu1 N3 102.91(15) . . ?
N4 Cu1 N3 91.54(14) . . ?
N5 Cu1 N3 92.31(14) . . ?
N2 Cu1 N3 70.48(14) . . ?
N6 Cu1 N3 153.94(14) . . ?
C1 N1 C5 118.9(4) . . ?
C1 N1 Cu1 124.9(3) . . ?
C5 N1 Cu1 116.1(3) . . ?
C6 N2 C13 108.5(4) . . ?
C6 N2 C7 108.6(4) . . ?
C13 N2 C7 108.1(4) . . ?
C6 N2 Cu1 103.4(3) . . ?
C13 N2 Cu1 116.3(3) . . ?
C7 N2 Cu1 111.6(3) . . ?
C8 N3 C12 118.2(4) . . ?
C8 N3 Cu1 108.8(3) . . ?
C12 N3 Cu1 129.3(3) . . ?
C14 N4 C18 118.9(4) . . ?
C14 N4 Cu1 127.2(3) . . ?
C18 N4 Cu1 113.9(3) . . ?
C20 N5 C26 108.3(4) . . ?
C20 N5 C19 109.0(4) . . ?
C26 N5 C19 108.0(4) . . ?
C20 N5 Cu1 110.0(3) . . ?
C26 N5 Cu1 118.6(3) . . ?
C19 N5 Cu1 102.5(3) . . ?
C25 N6 C21 117.4(4) . . ?
C25 N6 Cu1 131.7(3) . . ?
C21 N6 Cu1 110.5(3) . . ?
N1 C1 C2 122.0(5) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C1 C2 C3 119.0(5) . . ?
C1 C2 H2A 120.5 . . ?
C3 C2 H2A 120.5 . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 118.3(5) . . ?
C5 C4 H4A 120.8 . . ?
C3 C4 H4A 120.8 . . ?
N1 C5 C4 122.3(4) . . ?
N1 C5 C6 115.0(4) . . ?
C4 C5 C6 122.7(4) . . ?
N2 C6 C5 110.5(4) . . ?
N2 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C8 111.5(4) . . ?
N2 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N3 C8 C9 122.1(4) . . ?
N3 C8 C7 117.0(4) . . ?
C9 C8 C7 120.9(4) . . ?
C10 C9 C8 119.1(4) . . ?
C10 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
C11 C10 C9 119.3(5) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C10 C11 C12 118.3(5) . . ?
C10 C11 H11A 120.8 . . ?
C12 C11 H11A 120.8 . . ?
N3 C12 C11 122.8(5) . . ?
N3 C12 H12A 118.6 . . ?
C11 C12 H12A 118.6 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 C15 121.9(5) . . ?
N4 C14 H14A 119.1 . . ?
C15 C14 H14A 119.1 . . ?
C14 C15 C16 119.4(5) . . ?
C14 C15 H15A 120.3 . . ?
C16 C15 H15A 120.3 . . ?
C17 C16 C15 118.7(5) . . ?
C17 C16 H16A 120.6 . . ?
C15 C16 H16A 120.6 . . ?
C16 C17 C18 119.3(5) . . ?
C16 C17 H17A 120.4 . . ?
C18 C17 H17A 120.4 . . ?
N4 C18 C17 121.7(4) . . ?
N4 C18 C19 115.0(4) . . ?
C17 C18 C19 123.3(4) . . ?
C18 C19 N5 110.1(4) . . ?
C18 C19 H19A 109.6 . . ?
N5 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
N5 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
N5 C20 C21 111.2(4) . . ?
N5 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
N5 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N6 C21 C22 122.6(4) . . ?
N6 C21 C20 115.7(4) . . ?
C22 C21 C20 121.7(4) . . ?
C21 C22 C23 119.0(5) . . ?
C21 C22 H22A 120.5 . . ?
C23 C22 H22A 120.5 . . ?
C22 C23 C24 118.9(5) . . ?
C22 C23 H23A 120.6 . . ?
C24 C23 H23A 120.6 . . ?
C25 C24 C23 118.4(5) . . ?
C25 C24 H24A 120.8 . . ?
C23 C24 H24A 120.8 . . ?
N6 C25 C24 123.7(5) . . ?
N6 C25 H25A 118.1 . . ?
C24 C25 H25A 118.1 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F2 C27 F3 107.7(5) . . ?
F2 C27 F1 106.2(4) . . ?
F3 C27 F1 107.0(5) . . ?
F2 C27 S1 112.6(4) . . ?
F3 C27 S1 111.6(4) . . ?
F1 C27 S1 111.4(4) . . ?
F4 C28 F5 107.4(5) . . ?
F4 C28 F6 107.4(5) . . ?
F5 C28 F6 107.6(5) . . ?
F4 C28 S2 112.0(4) . . ?
F5 C28 S2 111.5(4) . . ?
F6 C28 S2 110.8(4) . . ?
O3 S1 O1 115.1(2) . . ?
O3 S1 O2 115.1(3) . . ?
O1 S1 O2 115.3(2) . . ?
O3 S1 C27 102.8(3) . . ?
O1 S1 C27 103.0(2) . . ?
O2 S1 C27 103.0(2) . . ?
O4 S2 O5 115.2(2) . . ?
O4 S2 O6 114.7(2) . . ?
O5 S2 O6 115.8(2) . . ?
O4 S2 C28 102.9(3) . . ?
O5 S2 C28 102.7(3) . . ?
O6 S2 C28 102.9(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Cu1 N1 C1 37.9(4) . . . . ?
N5 Cu1 N1 C1 -39.9(8) . . . . ?
N2 Cu1 N1 C1 -162.0(4) . . . . ?
N6 Cu1 N1 C1 -70.2(4) . . . . ?
N3 Cu1 N1 C1 130.7(4) . . . . ?
N4 Cu1 N1 C5 -144.6(3) . . . . ?
N5 Cu1 N1 C5 137.7(5) . . . . ?
N2 Cu1 N1 C5 15.5(3) . . . . ?
N6 Cu1 N1 C5 107.4(3) . . . . ?
N3 Cu1 N1 C5 -51.7(4) . . . . ?
N1 Cu1 N2 C6 -30.0(3) . . . . ?
N4 Cu1 N2 C6 49.9(6) . . . . ?
N5 Cu1 N2 C6 163.6(3) . . . . ?
N6 Cu1 N2 C6 -122.6(3) . . . . ?
N3 Cu1 N2 C6 77.4(3) . . . . ?
N1 Cu1 N2 C13 88.8(3) . . . . ?
N4 Cu1 N2 C13 168.7(4) . . . . ?
N5 Cu1 N2 C13 -77.6(3) . . . . ?
N6 Cu1 N2 C13 -3.8(3) . . . . ?
N3 Cu1 N2 C13 -163.8(4) . . . . ?
N1 Cu1 N2 C7 -146.6(3) . . . . ?
N4 Cu1 N2 C7 -66.6(6) . . . . ?
N5 Cu1 N2 C7 47.1(3) . . . . ?
N6 Cu1 N2 C7 120.9(3) . . . . ?
N3 Cu1 N2 C7 -39.1(3) . . . . ?
N1 Cu1 N3 C8 108.0(3) . . . . ?
N4 Cu1 N3 C8 -155.9(3) . . . . ?
N5 Cu1 N3 C8 -74.5(3) . . . . ?
N2 Cu1 N3 C8 33.2(3) . . . . ?
N6 Cu1 N3 C8 -17.8(5) . . . . ?
N1 Cu1 N3 C12 -94.3(4) . . . . ?
N4 Cu1 N3 C12 1.8(4) . . . . ?
N5 Cu1 N3 C12 83.3(4) . . . . ?
N2 Cu1 N3 C12 -169.0(4) . . . . ?
N6 Cu1 N3 C12 139.9(4) . . . . ?
N1 Cu1 N4 C14 33.3(4) . . . . ?
N5 Cu1 N4 C14 -161.9(4) . . . . ?
N2 Cu1 N4 C14 -44.0(7) . . . . ?
N6 Cu1 N4 C14 128.1(4) . . . . ?
N3 Cu1 N4 C14 -69.8(4) . . . . ?
N1 Cu1 N4 C18 -147.1(3) . . . . ?
N5 Cu1 N4 C18 17.7(3) . . . . ?
N2 Cu1 N4 C18 135.6(4) . . . . ?
N6 Cu1 N4 C18 -52.3(3) . . . . ?
N3 Cu1 N4 C18 109.8(3) . . . . ?
N1 Cu1 N5 C20 -68.9(7) . . . . ?
N4 Cu1 N5 C20 -148.5(3) . . . . ?
N2 Cu1 N5 C20 50.0(3) . . . . ?
N6 Cu1 N5 C20 -37.3(3) . . . . ?
N3 Cu1 N5 C20 120.3(3) . . . . ?
N1 Cu1 N5 C26 165.8(5) . . . . ?
N4 Cu1 N5 C26 86.1(3) . . . . ?
N2 Cu1 N5 C26 -75.4(4) . . . . ?
N6 Cu1 N5 C26 -162.6(4) . . . . ?
N3 Cu1 N5 C26 -5.1(3) . . . . ?
N1 Cu1 N5 C19 46.9(7) . . . . ?
N4 Cu1 N5 C19 -32.7(3) . . . . ?
N2 Cu1 N5 C19 165.8(3) . . . . ?
N6 Cu1 N5 C19 78.6(3) . . . . ?
N3 Cu1 N5 C19 -123.9(3) . . . . ?
N1 Cu1 N6 C25 10.1(4) . . . . ?
N4 Cu1 N6 C25 -86.7(4) . . . . ?
N5 Cu1 N6 C25 -161.9(4) . . . . ?
N2 Cu1 N6 C25 90.6(4) . . . . ?
N3 Cu1 N6 C25 137.7(4) . . . . ?
N1 Cu1 N6 C21 -162.3(3) . . . . ?
N4 Cu1 N6 C21 100.9(3) . . . . ?
N5 Cu1 N6 C21 25.8(3) . . . . ?
N2 Cu1 N6 C21 -81.8(3) . . . . ?
N3 Cu1 N6 C21 -34.6(5) . . . . ?
C5 N1 C1 C2 0.9(7) . . . . ?
Cu1 N1 C1 C2 178.4(4) . . . . ?
N1 C1 C2 C3 -0.7(7) . . . . ?
C1 C2 C3 C4 -0.4(7) . . . . ?
C2 C3 C4 C5 1.2(8) . . . . ?
C1 N1 C5 C4 0.0(7) . . . . ?
Cu1 N1 C5 C4 -177.7(4) . . . . ?
C1 N1 C5 C6 -178.6(4) . . . . ?
Cu1 N1 C5 C6 3.7(5) . . . . ?
C3 C4 C5 N1 -1.0(7) . . . . ?
C3 C4 C5 C6 177.4(5) . . . . ?
C13 N2 C6 C5 -84.2(5) . . . . ?
C7 N2 C6 C5 158.5(4) . . . . ?
Cu1 N2 C6 C5 39.8(4) . . . . ?
N1 C5 C6 N2 -31.5(6) . . . . ?
C4 C5 C6 N2 150.0(5) . . . . ?
C6 N2 C7 C8 -70.4(5) . . . . ?
C13 N2 C7 C8 172.1(4) . . . . ?
Cu1 N2 C7 C8 42.9(4) . . . . ?
C12 N3 C8 C9 -3.0(7) . . . . ?
Cu1 N3 C8 C9 157.6(4) . . . . ?
C12 N3 C8 C7 178.7(4) . . . . ?
Cu1 N3 C8 C7 -20.7(5) . . . . ?
N2 C7 C8 N3 -11.3(6) . . . . ?
N2 C7 C8 C9 170.3(4) . . . . ?
N3 C8 C9 C10 1.9(7) . . . . ?
C7 C8 C9 C10 -179.8(4) . . . . ?
C8 C9 C10 C11 1.2(7) . . . . ?
C9 C10 C11 C12 -2.9(7) . . . . ?
C8 N3 C12 C11 1.1(7) . . . . ?
Cu1 N3 C12 C11 -155.0(4) . . . . ?
C10 C11 C12 N3 1.9(8) . . . . ?
C18 N4 C14 C15 -0.1(7) . . . . ?
Cu1 N4 C14 C15 179.4(4) . . . . ?
N4 C14 C15 C16 0.2(8) . . . . ?
C14 C15 C16 C17 -0.8(8) . . . . ?
C15 C16 C17 C18 1.2(8) . . . . ?
C14 N4 C18 C17 0.6(7) . . . . ?
Cu1 N4 C18 C17 -179.0(4) . . . . ?
C14 N4 C18 C19 -177.1(4) . . . . ?
Cu1 N4 C18 C19 3.3(5) . . . . ?
C16 C17 C18 N4 -1.1(7) . . . . ?
C16 C17 C18 C19 176.3(5) . . . . ?
N4 C18 C19 N5 -33.1(6) . . . . ?
C17 C18 C19 N5 149.3(4) . . . . ?
C20 N5 C19 C18 159.7(4) . . . . ?
C26 N5 C19 C18 -82.8(5) . . . . ?
Cu1 N5 C19 C18 43.2(4) . . . . ?
C26 N5 C20 C21 176.9(4) . . . . ?
C19 N5 C20 C21 -65.8(5) . . . . ?
Cu1 N5 C20 C21 45.8(4) . . . . ?
C25 N6 C21 C22 -3.1(7) . . . . ?
Cu1 N6 C21 C22 170.4(4) . . . . ?
C25 N6 C21 C20 178.0(4) . . . . ?
Cu1 N6 C21 C20 -8.5(5) . . . . ?
N5 C20 C21 N6 -22.8(6) . . . . ?
N5 C20 C21 C22 158.3(4) . . . . ?
N6 C21 C22 C23 1.8(7) . . . . ?
C20 C21 C22 C23 -179.4(4) . . . . ?
C21 C22 C23 C24 1.5(7) . . . . ?
C22 C23 C24 C25 -3.2(8) . . . . ?
C21 N6 C25 C24 1.3(7) . . . . ?
Cu1 N6 C25 C24 -170.6(4) . . . . ?
C23 C24 C25 N6 1.9(8) . . . . ?
F2 C27 S1 O3 -63.5(4) . . . . ?
F3 C27 S1 O3 175.2(4) . . . . ?
F1 C27 S1 O3 55.6(4) . . . . ?
F2 C27 S1 O1 176.5(4) . . . . ?
F3 C27 S1 O1 55.2(4) . . . . ?
F1 C27 S1 O1 -64.3(4) . . . . ?
F2 C27 S1 O2 56.3(4) . . . . ?
F3 C27 S1 O2 -65.0(4) . . . . ?
F1 C27 S1 O2 175.5(4) . . . . ?
F4 C28 S2 O4 -55.7(5) . . . . ?
F5 C28 S2 O4 64.6(5) . . . . ?
F6 C28 S2 O4 -175.6(4) . . . . ?
F4 C28 S2 O5 -175.6(4) . . . . ?
F5 C28 S2 O5 -55.3(5) . . . . ?
F6 C28 S2 O5 64.5(4) . . . . ?
F4 C28 S2 O6 63.8(5) . . . . ?
F5 C28 S2 O6 -175.9(4) . . . . ?
F6 C28 S2 O6 -56.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        69.97
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.805
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.125
####################################################################### 
# 
# 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_full_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1560849'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Cu(DPA-Ph)(PyCOO)](OTf)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H21 Cu N4 O2, C F3 S O3'
_chemical_formula_sum            'C25 H21 Cu F3 N4 O5 S'
_chemical_formula_weight         610.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                   13.4993(3)
_cell_length_b                   8.9437(2)
_cell_length_c                   20.9454(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.521(2)
_cell_angle_gamma                90.00
_cell_volume                     2486.30(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3776
_cell_measurement_theta_min      4.2720
_cell_measurement_theta_max      72.8230

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1244
_exptl_absorpt_coefficient_mu    2.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77350
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,Version 1.171.36.28 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  Mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9581
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.62
_diffrn_reflns_theta_max         70.99
_reflns_number_total             4745
_reflns_number_gt                3811
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0879P)²+0.0369P] 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         4745
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1360
_refine_ls_wR_factor_gt          0.1274
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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 0.21183(3) -0.01711(5) 0.327622(19) 0.02094(15) Uani 1 1 d . . .
O1 O 0.15452(14) -0.2480(2) 0.28171(9) 0.0250(4) Uani 1 1 d . . .
O2 O 0.27346(14) -0.3816(2) 0.24560(9) 0.0234(4) Uani 1 1 d . . .
O3 O 0.75150(17) 0.7549(3) 0.38329(12) 0.0428(6) Uani 1 1 d . . .
O4 O 0.84247(18) 0.6846(3) 0.29889(11) 0.0443(6) Uani 1 1 d . . .
O5 O 0.78918(19) 0.4949(3) 0.36579(15) 0.0491(7) Uani 1 1 d . . .
N1 N 0.06888(17) 0.0575(3) 0.31836(11) 0.0228(5) Uani 1 1 d . . .
N2 N 0.22713(17) 0.2081(3) 0.39820(11) 0.0235(5) Uani 1 1 d . . .
N3 N 0.21297(16) -0.1067(3) 0.41738(11) 0.0231(5) Uani 1 1 d . . .
N4 N 0.14094(17) -0.5518(3) 0.17279(11) 0.0222(5) Uani 1 1 d . . .
C1 C -0.0123(2) -0.0258(4) 0.29375(15) 0.0271(6) Uani 1 1 d . . .
H1A H -0.0027 -0.1277 0.2836 0.033 Uiso 1 1 calc R . .
C2 C -0.1091(2) 0.0311(4) 0.28265(15) 0.0304(7) Uani 1 1 d . . .
H2A H -0.1646 -0.0293 0.2636 0.036 Uiso 1 1 calc R . .
C3 C -0.1238(2) 0.1776(4) 0.29972(15) 0.0325(7) Uani 1 1 d . . .
H3A H -0.1896 0.2191 0.2932 0.039 Uiso 1 1 calc R . .
C4 C -0.0404(2) 0.2634(4) 0.32656(15) 0.0313(7) Uani 1 1 d . . .
H4A H -0.0488 0.3637 0.3395 0.038 Uiso 1 1 calc R . .
C5 C 0.0550(2) 0.2003(3) 0.33412(14) 0.0259(6) Uani 1 1 d . . .
C6 C 0.1477(2) 0.2951(3) 0.35730(15) 0.0272(6) Uani 1 1 d . . .
H6A H 0.1735 0.3345 0.3193 0.033 Uiso 1 1 calc R . .
H6B H 0.1292 0.3813 0.3824 0.033 Uiso 1 1 calc R . .
C7 C 0.1967(2) 0.1507(4) 0.45739(14) 0.0281(6) Uani 1 1 d . . .
H7A H 0.1250 0.1764 0.4560 0.034 Uiso 1 1 calc R . .
H7B H 0.2365 0.2029 0.4952 0.034 Uiso 1 1 calc R . .
C8 C 0.2091(2) -0.0156(3) 0.46820(14) 0.0249(6) Uani 1 1 d . . .
C9 C 0.2111(2) -0.0734(4) 0.53035(15) 0.0318(7) Uani 1 1 d . . .
H9A H 0.2088 -0.0079 0.5657 0.038 Uiso 1 1 calc R . .
C10 C 0.2165(2) -0.2245(4) 0.54014(15) 0.0332(7) Uani 1 1 d . . .
H10A H 0.2176 -0.2647 0.5823 0.040 Uiso 1 1 calc R . .
C11 C 0.2202(2) -0.3186(4) 0.48799(15) 0.0314(7) Uani 1 1 d . . .
H11A H 0.2238 -0.4239 0.4937 0.038 Uiso 1 1 calc R . .
C12 C 0.2186(2) -0.2558(3) 0.42773(14) 0.0262(6) Uani 1 1 d . . .
H12A H 0.2215 -0.3200 0.3920 0.031 Uiso 1 1 calc R . .
C13 C 0.3273(2) 0.2671(3) 0.40666(13) 0.0236(6) Uani 1 1 d . . .
C14 C 0.3525(2) 0.3863(3) 0.36956(14) 0.0267(6) Uani 1 1 d . . .
H14A H 0.3011 0.4360 0.3401 0.032 Uiso 1 1 calc R . .
C15 C 0.4516(2) 0.4330(4) 0.37516(16) 0.0306(7) Uani 1 1 d . . .
H15A H 0.4672 0.5133 0.3490 0.037 Uiso 1 1 calc R . .
C16 C 0.5279(2) 0.3647(4) 0.41808(16) 0.0347(7) Uani 1 1 d . . .
H16A H 0.5957 0.3973 0.4219 0.042 Uiso 1 1 calc R . .
C17 C 0.5031(2) 0.2467(4) 0.45579(16) 0.0370(8) Uani 1 1 d . . .
H17A H 0.5548 0.1989 0.4857 0.044 Uiso 1 1 calc R . .
C18 C 0.4046(2) 0.1979(4) 0.45045(15) 0.0304(7) Uani 1 1 d . . .
H18A H 0.3894 0.1173 0.4766 0.037 Uiso 1 1 calc R . .
C19 C 0.0777(2) -0.6496(3) 0.13834(14) 0.0257(6) Uani 1 1 d . . .
H19A H 0.1036 -0.7204 0.1118 0.031 Uiso 1 1 calc R . .
C20 C -0.0250(2) -0.6508(3) 0.14013(15) 0.0290(6) Uani 1 1 d . . .
H20A H -0.0683 -0.7222 0.1156 0.035 Uiso 1 1 calc R . .
C21 C -0.0626(2) -0.5473(4) 0.17790(16) 0.0306(7) Uani 1 1 d . . .
H21A H -0.1325 -0.5455 0.1794 0.037 Uiso 1 1 calc R . .
C22 C 0.0029(2) -0.4447(3) 0.21410(15) 0.0271(6) Uani 1 1 d . . .
H22A H -0.0213 -0.3723 0.2407 0.033 Uiso 1 1 calc R . .
C23 C 0.1037(2) -0.4515(3) 0.21025(13) 0.0217(6) Uani 1 1 d . . .
C24 C 0.1822(2) -0.3495(3) 0.24908(13) 0.0213(6) Uani 1 1 d . . .
C25 C 0.9334(2) 0.6690(4) 0.41650(16) 0.0303(7) Uani 1 1 d . . .
S1 S 0.81388(5) 0.64812(8) 0.35989(3) 0.02518(18) Uani 1 1 d . . .
F1 F 0.96166(14) 0.8111(2) 0.42529(10) 0.0392(5) Uani 1 1 d . . .
F2 F 1.00854(14) 0.5958(3) 0.39627(12) 0.0546(6) Uani 1 1 d . . .
F3 F 0.92778(15) 0.6145(3) 0.47519(10) 0.0471(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.993(2) 2 ?
Cu1 N4 2.013(2) 2 ?
Cu1 N1 2.018(2) . ?
Cu1 N3 2.041(2) . ?
Cu1 O1 2.348(2) . ?
O1 C24 1.235(3) . ?
O2 C24 1.280(3) . ?
O2 Cu1 1.993(2) 2_545 ?
O3 S1 1.419(2) . ?
O4 S1 1.438(2) . ?
O5 S1 1.421(3) . ?
N1 C5 1.341(4) . ?
N1 C1 1.348(4) . ?
N2 C13 1.432(3) . ?
N2 C6 1.467(4) . ?
N2 C7 1.468(4) . ?
N3 C8 1.349(4) . ?
N3 C12 1.350(4) . ?
N4 C19 1.337(4) . ?
N4 C23 1.349(4) . ?
N4 Cu1 2.013(2) 2_545 ?
C1 C2 1.382(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.381(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.393(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.389(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.516(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.509(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.396(4) . ?
C9 C10 1.367(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.387(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.378(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.398(4) . ?
C13 C18 1.401(4) . ?
C14 C15 1.385(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.380(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.395(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.384(4) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.393(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.374(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.398(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.378(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.517(4) . ?
C25 F1 1.330(4) . ?
C25 F3 1.337(4) . ?
C25 F2 1.340(3) . ?
C25 S1 1.829(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
O2 Cu1 N4 81.56(9) 2 2 ?
O2 Cu1 N1 87.29(9) 2 . ?
N4 Cu1 N1 168.04(10) 2 . ?
O2 Cu1 N3 164.28(9) 2 . ?
N4 Cu1 N3 95.85(9) 2 . ?
N1 Cu1 N3 93.72(9) . . ?
O2 Cu1 O1 106.92(8) 2 . ?
N4 Cu1 O1 96.56(8) 2 . ?
N1 Cu1 O1 90.79(8) . . ?
N3 Cu1 O1 88.76(9) . . ?
C24 O1 Cu1 139.72(18) . . ?
C24 O2 Cu1 114.36(17) . 2_545 ?
C5 N1 C1 118.7(2) . . ?
C5 N1 Cu1 117.74(19) . . ?
C1 N1 Cu1 123.4(2) . . ?
C13 N2 C6 116.7(2) . . ?
C13 N2 C7 115.3(2) . . ?
C6 N2 C7 113.0(2) . . ?
C8 N3 C12 118.6(3) . . ?
C8 N3 Cu1 119.6(2) . . ?
C12 N3 Cu1 121.8(2) . . ?
C19 N4 C23 118.7(2) . . ?
C19 N4 Cu1 129.2(2) . 2_545 ?
C23 N4 Cu1 111.92(18) . 2_545 ?
N1 C1 C2 122.6(3) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
N1 C5 C4 121.8(3) . . ?
N1 C5 C6 117.9(2) . . ?
C4 C5 C6 120.3(3) . . ?
N2 C6 C5 111.3(2) . . ?
N2 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 C8 115.5(2) . . ?
N2 C7 H7A 108.4 . . ?
C8 C7 H7A 108.4 . . ?
N2 C7 H7B 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
N3 C8 C9 121.0(3) . . ?
N3 C8 C7 119.8(3) . . ?
C9 C8 C7 119.2(3) . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C12 C11 C10 118.5(3) . . ?
C12 C11 H11A 120.7 . . ?
C10 C11 H11A 120.7 . . ?
N3 C12 C11 122.7(3) . . ?
N3 C12 H12A 118.6 . . ?
C11 C12 H12A 118.6 . . ?
C14 C13 C18 118.2(3) . . ?
C14 C13 N2 122.2(3) . . ?
C18 C13 N2 119.5(3) . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C17 118.4(3) . . ?
C15 C16 H16A 120.8 . . ?
C17 C16 H16A 120.8 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C13 120.2(3) . . ?
C17 C18 H18A 119.9 . . ?
C13 C18 H18A 119.9 . . ?
N4 C19 C20 122.0(3) . . ?
N4 C19 H19A 119.0 . . ?
C20 C19 H19A 119.0 . . ?
C21 C20 C19 119.0(3) . . ?
C21 C20 H20A 120.5 . . ?
C19 C20 H20A 120.5 . . ?
C20 C21 C22 119.4(3) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
C23 C22 C21 118.2(3) . . ?
C23 C22 H22A 120.9 . . ?
C21 C22 H22A 120.9 . . ?
N4 C23 C22 122.7(3) . . ?
N4 C23 C24 114.4(2) . . ?
C22 C23 C24 122.9(3) . . ?
O1 C24 O2 126.0(3) . . ?
O1 C24 C23 119.1(2) . . ?
O2 C24 C23 114.9(2) . . ?
F1 C25 F3 106.5(3) . . ?
F1 C25 F2 107.2(3) . . ?
F3 C25 F2 106.6(3) . . ?
F1 C25 S1 112.6(2) . . ?
F3 C25 S1 111.6(2) . . ?
F2 C25 S1 112.0(2) . . ?
O3 S1 O5 117.11(17) . . ?
O3 S1 O4 115.25(17) . . ?
O5 S1 O4 113.67(18) . . ?
O3 S1 C25 102.48(14) . . ?
O5 S1 C25 103.62(15) . . ?
O4 S1 C25 101.82(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cu1 O1 C24 62.7(3) 2 . . . ?
N4 Cu1 O1 C24 -20.4(3) 2 . . . ?
N1 Cu1 O1 C24 150.1(3) . . . . ?
N3 Cu1 O1 C24 -116.2(3) . . . . ?
O2 Cu1 N1 C5 -68.1(2) 2 . . . ?
N4 Cu1 N1 C5 -46.9(6) 2 . . . ?
N3 Cu1 N1 C5 96.2(2) . . . . ?
O1 Cu1 N1 C5 -175.0(2) . . . . ?
O2 Cu1 N1 C1 107.9(2) 2 . . . ?
N4 Cu1 N1 C1 129.1(4) 2 . . . ?
N3 Cu1 N1 C1 -87.8(2) . . . . ?
O1 Cu1 N1 C1 1.0(2) . . . . ?
O2 Cu1 N3 C8 25.6(4) 2 . . . ?
N4 Cu1 N3 C8 105.2(2) 2 . . . ?
N1 Cu1 N3 C8 -67.6(2) . . . . ?
O1 Cu1 N3 C8 -158.3(2) . . . . ?
O2 Cu1 N3 C12 -153.7(3) 2 . . . ?
N4 Cu1 N3 C12 -74.1(2) 2 . . . ?
N1 Cu1 N3 C12 113.1(2) . . . . ?
O1 Cu1 N3 C12 22.3(2) . . . . ?
C5 N1 C1 C2 1.6(4) . . . . ?
Cu1 N1 C1 C2 -174.4(2) . . . . ?
N1 C1 C2 C3 -2.5(5) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C1 N1 C5 C4 0.9(4) . . . . ?
Cu1 N1 C5 C4 177.1(2) . . . . ?
C1 N1 C5 C6 -175.8(3) . . . . ?
Cu1 N1 C5 C6 0.4(3) . . . . ?
C3 C4 C5 N1 -2.3(5) . . . . ?
C3 C4 C5 C6 174.3(3) . . . . ?
C13 N2 C6 C5 161.2(2) . . . . ?
C7 N2 C6 C5 -61.5(3) . . . . ?
N1 C5 C6 N2 -37.8(4) . . . . ?
C4 C5 C6 N2 145.4(3) . . . . ?
C13 N2 C7 C8 -95.8(3) . . . . ?
C6 N2 C7 C8 126.2(3) . . . . ?
C12 N3 C8 C9 0.2(4) . . . . ?
Cu1 N3 C8 C9 -179.2(2) . . . . ?
C12 N3 C8 C7 -176.4(2) . . . . ?
Cu1 N3 C8 C7 4.3(3) . . . . ?
N2 C7 C8 N3 -22.2(4) . . . . ?
N2 C7 C8 C9 161.2(3) . . . . ?
N3 C8 C9 C10 -0.4(5) . . . . ?
C7 C8 C9 C10 176.2(3) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C8 N3 C12 C11 0.2(4) . . . . ?
Cu1 N3 C12 C11 179.5(2) . . . . ?
C10 C11 C12 N3 -0.3(4) . . . . ?
C6 N2 C13 C14 -10.8(4) . . . . ?
C7 N2 C13 C14 -147.2(3) . . . . ?
C6 N2 C13 C18 173.4(3) . . . . ?
C7 N2 C13 C18 37.0(4) . . . . ?
C18 C13 C14 C15 1.1(4) . . . . ?
N2 C13 C14 C15 -174.7(3) . . . . ?
C13 C14 C15 C16 -0.9(5) . . . . ?
C14 C15 C16 C17 0.2(5) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C16 C17 C18 C13 -0.1(5) . . . . ?
C14 C13 C18 C17 -0.6(5) . . . . ?
N2 C13 C18 C17 175.3(3) . . . . ?
C23 N4 C19 C20 -0.1(4) . . . . ?
Cu1 N4 C19 C20 -174.3(2) 2_545 . . . ?
N4 C19 C20 C21 0.7(5) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C19 N4 C23 C22 -0.5(4) . . . . ?
Cu1 N4 C23 C22 174.6(2) 2_545 . . . ?
C19 N4 C23 C24 177.9(2) . . . . ?
Cu1 N4 C23 C24 -6.9(3) 2_545 . . . ?
C21 C22 C23 N4 0.5(4) . . . . ?
C21 C22 C23 C24 -177.8(3) . . . . ?
Cu1 O1 C24 O2 24.2(5) . . . . ?
Cu1 O1 C24 C23 -157.70(19) . . . . ?
Cu1 O2 C24 O1 -165.5(2) 2_545 . . . ?
Cu1 O2 C24 C23 16.3(3) 2_545 . . . ?
N4 C23 C24 O1 175.6(2) . . . . ?
C22 C23 C24 O1 -6.0(4) . . . . ?
N4 C23 C24 O2 -6.1(3) . . . . ?
C22 C23 C24 O2 172.3(3) . . . . ?
F1 C25 S1 O3 -48.2(3) . . . . ?
F3 C25 S1 O3 71.5(3) . . . . ?
F2 C25 S1 O3 -169.1(2) . . . . ?
F1 C25 S1 O5 -170.5(2) . . . . ?
F3 C25 S1 O5 -50.8(3) . . . . ?
F2 C25 S1 O5 68.6(3) . . . . ?
F1 C25 S1 O4 71.3(3) . . . . ?
F3 C25 S1 O4 -169.0(2) . . . . ?
F2 C25 S1 O4 -49.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        70.99
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.107
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_full_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1560850'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Cu(DPA-Ph)(PyCH2NHCH3)(OTf)](OTf)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H27 Cu F3 N5 O3 S, C F3 S O3'
_chemical_formula_sum            'C27 H27 Cu F6 N5 O6 S2'
_chemical_formula_weight         759.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9816(4)
_cell_length_b                   10.9461(4)
_cell_length_c                   16.4679(9)
_cell_angle_alpha                81.550(4)
_cell_angle_beta                 77.177(4)
_cell_angle_gamma                87.632(3)
_cell_volume                     1561.44(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5020
_cell_measurement_theta_min      4.0870
_cell_measurement_theta_max      72.6150

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             774
_exptl_absorpt_coefficient_mu    3.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5195
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,Version 1.171.36.28 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  Mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10642
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.08
_diffrn_reflns_theta_max         70.98
_reflns_number_total             5951
_reflns_number_gt                5119
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0349P)²+2.8974P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5951
_refine_ls_number_parameters     427
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1168
_refine_ls_wR_factor_gt          0.1125
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.097
_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 0.64745(5) 0.29049(4) 0.71799(3) 0.02019(12) Uani 1 1 d . . .
N1 N 0.7376(3) 0.1240(2) 0.75535(17) 0.0229(5) Uani 1 1 d . . .
N2 N 0.5435(3) 0.2593(2) 0.87237(15) 0.0186(5) Uani 1 1 d . . .
N3 N 0.7963(3) 0.3776(2) 0.76443(16) 0.0212(5) Uani 1 1 d . . .
N4 N 0.4827(3) 0.2213(2) 0.67313(15) 0.0209(5) Uani 1 1 d . . .
N5 N 0.5528(4) 0.4550(3) 0.6766(2) 0.0352(7) Uani 1 1 d D . .
H5A H 0.481(2) 0.469(3) 0.7234(11) 0.042 Uiso 1 1 d D . .
C1 C 0.8151(4) 0.0549(3) 0.6977(2) 0.0334(8) Uani 1 1 d . . .
H1A H 0.8165 0.0812 0.6399 0.040 Uiso 1 1 calc R . .
C2 C 0.8918(4) -0.0517(3) 0.7194(3) 0.0405(9) Uani 1 1 d . . .
H2A H 0.9461 -0.0979 0.6774 0.049 Uiso 1 1 calc R . .
C3 C 0.8886(4) -0.0906(3) 0.8036(3) 0.0397(9) Uani 1 1 d . . .
H3A H 0.9424 -0.1631 0.8203 0.048 Uiso 1 1 calc R . .
C4 C 0.8061(4) -0.0227(3) 0.8631(2) 0.0304(7) Uani 1 1 d . . .
H4A H 0.8007 -0.0490 0.9213 0.036 Uiso 1 1 calc R . .
C5 C 0.7305(3) 0.0851(3) 0.8368(2) 0.0215(6) Uani 1 1 d . . .
C6 C 0.6435(3) 0.1604(3) 0.90250(19) 0.0225(6) Uani 1 1 d . . .
H6A H 0.5801 0.1034 0.9482 0.027 Uiso 1 1 calc R . .
H6B H 0.7182 0.1983 0.9271 0.027 Uiso 1 1 calc R . .
C7 C 0.5856(3) 0.3816(3) 0.8866(2) 0.0214(6) Uani 1 1 d . . .
H7A H 0.5756 0.3823 0.9476 0.026 Uiso 1 1 calc R . .
H7B H 0.5148 0.4449 0.8667 0.026 Uiso 1 1 calc R . .
C8 C 0.7470(3) 0.4131(3) 0.84090(19) 0.0214(6) Uani 1 1 d . . .
C9 C 0.8392(4) 0.4807(3) 0.8747(2) 0.0269(7) Uani 1 1 d . . .
H9A H 0.8037 0.5037 0.9292 0.032 Uiso 1 1 calc R . .
C10 C 0.9834(4) 0.5147(3) 0.8282(2) 0.0313(7) Uani 1 1 d . . .
H10A H 1.0471 0.5624 0.8502 0.038 Uiso 1 1 calc R . .
C11 C 1.0336(4) 0.4786(3) 0.7501(2) 0.0317(7) Uani 1 1 d . . .
H11A H 1.1323 0.5009 0.7174 0.038 Uiso 1 1 calc R . .
C12 C 0.9384(3) 0.4093(3) 0.7199(2) 0.0265(7) Uani 1 1 d . . .
H12A H 0.9735 0.3832 0.6663 0.032 Uiso 1 1 calc R . .
C13 C 0.3836(3) 0.2306(3) 0.89828(18) 0.0210(6) Uani 1 1 d . . .
C14 C 0.3360(4) 0.1159(3) 0.8863(2) 0.0267(7) Uani 1 1 d . . .
H14A H 0.4096 0.0586 0.8629 0.032 Uiso 1 1 calc R . .
C15 C 0.1826(4) 0.0846(3) 0.9082(2) 0.0309(7) Uani 1 1 d . . .
H15A H 0.1517 0.0069 0.8988 0.037 Uiso 1 1 calc R . .
C16 C 0.0740(4) 0.1669(3) 0.9438(2) 0.0318(8) Uani 1 1 d . . .
H16A H -0.0310 0.1456 0.9592 0.038 Uiso 1 1 calc R . .
C17 C 0.1207(3) 0.2798(3) 0.9565(2) 0.0291(7) Uani 1 1 d . . .
H17A H 0.0469 0.3358 0.9813 0.035 Uiso 1 1 calc R . .
C18 C 0.2742(3) 0.3131(3) 0.9334(2) 0.0246(6) Uani 1 1 d . . .
H18A H 0.3041 0.3918 0.9416 0.029 Uiso 1 1 calc R . .
C19 C 0.4373(4) 0.1038(3) 0.6848(2) 0.0305(7) Uani 1 1 d . . .
H19A H 0.4893 0.0430 0.7159 0.037 Uiso 1 1 calc R . .
C20 C 0.3185(4) 0.0670(3) 0.6536(2) 0.0368(8) Uani 1 1 d . . .
H20A H 0.2887 -0.0171 0.6634 0.044 Uiso 1 1 calc R . .
C21 C 0.2439(4) 0.1550(3) 0.6079(2) 0.0315(7) Uani 1 1 d . . .
H21A H 0.1626 0.1322 0.5850 0.038 Uiso 1 1 calc R . .
C22 C 0.2889(3) 0.2764(3) 0.5957(2) 0.0269(7) Uani 1 1 d . . .
H22A H 0.2389 0.3384 0.5644 0.032 Uiso 1 1 calc R . .
C23 C 0.4077(3) 0.3068(3) 0.6296(2) 0.0225(6) Uani 1 1 d . . .
C24 C 0.4715(4) 0.4349(3) 0.6140(3) 0.0335(8) Uani 1 1 d D . .
H24A H 0.5413 0.4481 0.5578 0.040 Uiso 1 1 calc R . .
H24B H 0.3869 0.4958 0.6139 0.040 Uiso 1 1 calc R . .
C25 C 0.6494(4) 0.5667(3) 0.6509(2) 0.0277(7) Uani 1 1 d D . .
H25A H 0.5878 0.6374 0.6332 0.041 Uiso 1 1 calc R . .
H25B H 0.7340 0.5529 0.6040 0.041 Uiso 1 1 calc R . .
H25C H 0.6903 0.5836 0.6985 0.041 Uiso 1 1 calc R . .
S1 S 0.88255(8) 0.32510(7) 0.49000(5) 0.02309(16) Uani 1 1 d . . .
S2 S 0.68665(8) 0.30429(7) 0.14909(5) 0.02641(17) Uani 1 1 d . . .
F1 F 0.6275(2) 0.2392(3) 0.46833(16) 0.0519(6) Uani 1 1 d . . .
F2 F 0.8174(2) 0.2329(2) 0.36399(13) 0.0384(5) Uani 1 1 d . . .
F3 F 0.8057(3) 0.1026(2) 0.47481(16) 0.0535(6) Uani 1 1 d . . .
F4 F 0.5116(2) 0.1582(2) 0.09990(15) 0.0427(5) Uani 1 1 d . . .
F5 F 0.3993(2) 0.32234(19) 0.13968(18) 0.0470(6) Uani 1 1 d . . .
F6 F 0.4476(3) 0.1751(2) 0.23114(15) 0.0476(6) Uani 1 1 d . . .
O1 O 0.8194(3) 0.2982(3) 0.57961(15) 0.0431(7) Uani 1 1 d . . .
O2 O 0.8378(3) 0.4443(2) 0.45378(17) 0.0369(6) Uani 1 1 d . . .
O3 O 1.0380(3) 0.2899(3) 0.4624(2) 0.0455(7) Uani 1 1 d . . .
O4 O 0.7290(3) 0.3600(3) 0.06279(17) 0.0504(8) Uani 1 1 d . . .
O5 O 0.6525(3) 0.3924(2) 0.20777(16) 0.0325(5) Uani 1 1 d . . .
O6 O 0.7776(3) 0.2006(3) 0.1726(2) 0.0464(7) Uani 1 1 d . . .
C26 C 0.7777(4) 0.2193(3) 0.4473(2) 0.0307(7) Uani 1 1 d . . .
C27 C 0.5020(4) 0.2368(3) 0.1555(2) 0.0274(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 2.013(2) . ?
Cu1 N3 2.014(2) . ?
Cu1 N1 2.031(3) . ?
Cu1 N5 2.049(3) . ?
Cu1 O1 2.445(3) . ?
Cu1 N2 2.484(2) . ?
N1 C5 1.335(4) . ?
N1 C1 1.354(4) . ?
N2 C13 1.438(4) . ?
N2 C7 1.471(4) . ?
N2 C6 1.478(4) . ?
N3 C8 1.347(4) . ?
N3 C12 1.354(4) . ?
N4 C19 1.339(4) . ?
N4 C23 1.345(4) . ?
N5 C24 1.435(4) . ?
N5 C25 1.483(4) . ?
N5 H5A 0.917(10) . ?
C1 C2 1.373(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.384(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.381(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.399(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.514(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.506(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.385(4) . ?
C9 C10 1.385(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.376(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.381(5) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.394(4) . ?
C13 C14 1.397(4) . ?
C14 C15 1.389(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.390(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.380(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.395(4) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.380(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.379(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.379(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.381(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.502(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
S1 O3 1.425(3) . ?
S1 O2 1.433(2) . ?
S1 O1 1.449(3) . ?
S1 C26 1.829(3) . ?
S2 O6 1.429(3) . ?
S2 O4 1.436(3) . ?
S2 O5 1.441(3) . ?
S2 C27 1.819(3) . ?
F1 C26 1.333(4) . ?
F2 C26 1.326(4) . ?
F3 C26 1.325(4) . ?
F4 C27 1.333(4) . ?
F5 C27 1.327(4) . ?
F6 C27 1.325(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 N3 173.22(10) . . ?
N4 Cu1 N1 95.49(10) . . ?
N3 Cu1 N1 90.72(10) . . ?
N4 Cu1 N5 82.23(11) . . ?
N3 Cu1 N5 91.60(11) . . ?
N1 Cu1 N5 177.51(11) . . ?
N4 Cu1 O1 89.77(9) . . ?
N3 Cu1 O1 92.97(10) . . ?
N1 Cu1 O1 90.00(10) . . ?
N5 Cu1 O1 88.99(12) . . ?
N4 Cu1 N2 102.89(9) . . ?
N3 Cu1 N2 75.79(9) . . ?
N1 Cu1 N2 77.31(9) . . ?
N5 Cu1 N2 104.13(11) . . ?
O1 Cu1 N2 162.75(9) . . ?
C5 N1 C1 119.0(3) . . ?
C5 N1 Cu1 120.5(2) . . ?
C1 N1 Cu1 120.4(2) . . ?
C13 N2 C7 115.6(2) . . ?
C13 N2 C6 113.6(2) . . ?
C7 N2 C6 112.0(2) . . ?
C13 N2 Cu1 115.32(17) . . ?
C7 N2 Cu1 95.99(16) . . ?
C6 N2 Cu1 102.53(17) . . ?
C8 N3 C12 119.2(3) . . ?
C8 N3 Cu1 117.74(19) . . ?
C12 N3 Cu1 122.9(2) . . ?
C19 N4 C23 118.1(3) . . ?
C19 N4 Cu1 127.7(2) . . ?
C23 N4 Cu1 114.1(2) . . ?
C24 N5 C25 112.4(3) . . ?
C24 N5 Cu1 108.5(2) . . ?
C25 N5 Cu1 119.3(2) . . ?
C24 N5 H5A 107.0(15) . . ?
C25 N5 H5A 106.2(15) . . ?
Cu1 N5 H5A 102(2) . . ?
N1 C1 C2 122.6(4) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C1 C2 C3 118.6(4) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 H2A 120.7 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
N1 C5 C4 121.2(3) . . ?
N1 C5 C6 119.9(3) . . ?
C4 C5 C6 118.8(3) . . ?
N2 C6 C5 115.8(2) . . ?
N2 C6 H6A 108.3 . . ?
C5 C6 H6A 108.3 . . ?
N2 C6 H6B 108.3 . . ?
C5 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
N2 C7 C8 111.0(2) . . ?
N2 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N3 C8 C9 121.2(3) . . ?
N3 C8 C7 117.6(3) . . ?
C9 C8 C7 121.2(3) . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C10 C11 C12 119.0(3) . . ?
C10 C11 H11A 120.5 . . ?
C12 C11 H11A 120.5 . . ?
N3 C12 C11 121.9(3) . . ?
N3 C12 H12A 119.1 . . ?
C11 C12 H12A 119.1 . . ?
C18 C13 C14 118.8(3) . . ?
C18 C13 N2 122.8(3) . . ?
C14 C13 N2 118.4(3) . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C16 C17 C18 121.2(3) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C13 C18 C17 119.8(3) . . ?
C13 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
N4 C19 C20 122.9(3) . . ?
N4 C19 H19A 118.5 . . ?
C20 C19 H19A 118.5 . . ?
C21 C20 C19 118.6(3) . . ?
C21 C20 H20A 120.7 . . ?
C19 C20 H20A 120.7 . . ?
C20 C21 C22 119.2(3) . . ?
C20 C21 H21A 120.4 . . ?
C22 C21 H21A 120.4 . . ?
C21 C22 C23 119.1(3) . . ?
C21 C22 H22A 120.4 . . ?
C23 C22 H22A 120.4 . . ?
N4 C23 C22 122.1(3) . . ?
N4 C23 C24 115.1(3) . . ?
C22 C23 C24 122.5(3) . . ?
N5 C24 C23 111.9(3) . . ?
N5 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
N5 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 S1 O2 116.44(17) . . ?
O3 S1 O1 116.01(18) . . ?
O2 S1 O1 112.95(17) . . ?
O3 S1 C26 103.50(17) . . ?
O2 S1 C26 102.99(16) . . ?
O1 S1 C26 102.30(15) . . ?
O6 S2 O4 115.5(2) . . ?
O6 S2 O5 115.36(16) . . ?
O4 S2 O5 113.69(17) . . ?
O6 S2 C27 103.48(16) . . ?
O4 S2 C27 103.07(16) . . ?
O5 S2 C27 103.47(15) . . ?
S1 O1 Cu1 162.2(2) . . ?
F3 C26 F2 106.9(3) . . ?
F3 C26 F1 108.3(3) . . ?
F2 C26 F1 107.4(3) . . ?
F3 C26 S1 111.3(2) . . ?
F2 C26 S1 111.4(2) . . ?
F1 C26 S1 111.4(2) . . ?
F6 C27 F5 107.5(3) . . ?
F6 C27 F4 107.5(3) . . ?
F5 C27 F4 107.1(3) . . ?
F6 C27 S2 111.6(2) . . ?
F5 C27 S2 111.7(2) . . ?
F4 C27 S2 111.2(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Cu1 N1 C5 -114.4(2) . . . . ?
N3 Cu1 N1 C5 62.9(2) . . . . ?
N5 Cu1 N1 C5 -138(3) . . . . ?
O1 Cu1 N1 C5 155.9(2) . . . . ?
N2 Cu1 N1 C5 -12.3(2) . . . . ?
N4 Cu1 N1 C1 70.4(2) . . . . ?
N3 Cu1 N1 C1 -112.3(2) . . . . ?
N5 Cu1 N1 C1 47(3) . . . . ?
O1 Cu1 N1 C1 -19.4(2) . . . . ?
N2 Cu1 N1 C1 172.4(3) . . . . ?
N4 Cu1 N2 C13 -14.5(2) . . . . ?
N3 Cu1 N2 C13 158.6(2) . . . . ?
N1 Cu1 N2 C13 -107.3(2) . . . . ?
N5 Cu1 N2 C13 70.6(2) . . . . ?
O1 Cu1 N2 C13 -150.8(3) . . . . ?
N4 Cu1 N2 C7 -136.48(16) . . . . ?
N3 Cu1 N2 C7 36.68(16) . . . . ?
N1 Cu1 N2 C7 130.72(17) . . . . ?
N5 Cu1 N2 C7 -51.37(17) . . . . ?
O1 Cu1 N2 C7 87.2(3) . . . . ?
N4 Cu1 N2 C6 109.42(17) . . . . ?
N3 Cu1 N2 C6 -77.42(17) . . . . ?
N1 Cu1 N2 C6 16.61(17) . . . . ?
N5 Cu1 N2 C6 -165.47(17) . . . . ?
O1 Cu1 N2 C6 -26.9(4) . . . . ?
N4 Cu1 N3 C8 57.6(9) . . . . ?
N1 Cu1 N3 C8 -98.7(2) . . . . ?
N5 Cu1 N3 C8 82.2(2) . . . . ?
O1 Cu1 N3 C8 171.3(2) . . . . ?
N2 Cu1 N3 C8 -22.0(2) . . . . ?
N4 Cu1 N3 C12 -117.5(8) . . . . ?
N1 Cu1 N3 C12 86.2(2) . . . . ?
N5 Cu1 N3 C12 -92.9(3) . . . . ?
O1 Cu1 N3 C12 -3.8(2) . . . . ?
N2 Cu1 N3 C12 162.9(3) . . . . ?
N3 Cu1 N4 C19 -143.6(8) . . . . ?
N1 Cu1 N4 C19 12.6(3) . . . . ?
N5 Cu1 N4 C19 -168.5(3) . . . . ?
O1 Cu1 N4 C19 102.5(3) . . . . ?
N2 Cu1 N4 C19 -65.7(3) . . . . ?
N3 Cu1 N4 C23 33.4(10) . . . . ?
N1 Cu1 N4 C23 -170.5(2) . . . . ?
N5 Cu1 N4 C23 8.5(2) . . . . ?
O1 Cu1 N4 C23 -80.5(2) . . . . ?
N2 Cu1 N4 C23 111.3(2) . . . . ?
N4 Cu1 N5 C24 -21.9(2) . . . . ?
N3 Cu1 N5 C24 161.0(2) . . . . ?
N1 Cu1 N5 C24 2(3) . . . . ?
O1 Cu1 N5 C24 68.0(2) . . . . ?
N2 Cu1 N5 C24 -123.3(2) . . . . ?
N4 Cu1 N5 C25 -152.4(3) . . . . ?
N3 Cu1 N5 C25 30.4(3) . . . . ?
N1 Cu1 N5 C25 -129(3) . . . . ?
O1 Cu1 N5 C25 -62.5(3) . . . . ?
N2 Cu1 N5 C25 106.2(3) . . . . ?
C5 N1 C1 C2 -2.4(5) . . . . ?
Cu1 N1 C1 C2 172.9(3) . . . . ?
N1 C1 C2 C3 0.6(5) . . . . ?
C1 C2 C3 C4 1.3(5) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C1 N1 C5 C4 2.3(4) . . . . ?
Cu1 N1 C5 C4 -173.0(2) . . . . ?
C1 N1 C5 C6 -179.6(3) . . . . ?
Cu1 N1 C5 C6 5.1(4) . . . . ?
C3 C4 C5 N1 -0.5(4) . . . . ?
C3 C4 C5 C6 -178.6(3) . . . . ?
C13 N2 C6 C5 105.9(3) . . . . ?
C7 N2 C6 C5 -121.1(3) . . . . ?
Cu1 N2 C6 C5 -19.2(3) . . . . ?
N1 C5 C6 N2 12.8(4) . . . . ?
C4 C5 C6 N2 -169.0(2) . . . . ?
C13 N2 C7 C8 -167.7(2) . . . . ?
C6 N2 C7 C8 60.2(3) . . . . ?
Cu1 N2 C7 C8 -45.9(2) . . . . ?
C12 N3 C8 C9 -0.3(4) . . . . ?
Cu1 N3 C8 C9 -175.6(2) . . . . ?
C12 N3 C8 C7 176.9(3) . . . . ?
Cu1 N3 C8 C7 1.6(3) . . . . ?
N2 C7 C8 N3 37.4(4) . . . . ?
N2 C7 C8 C9 -145.3(3) . . . . ?
N3 C8 C9 C10 1.3(5) . . . . ?
C7 C8 C9 C10 -175.8(3) . . . . ?
C8 C9 C10 C11 -1.2(5) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C8 N3 C12 C11 -0.9(5) . . . . ?
Cu1 N3 C12 C11 174.1(2) . . . . ?
C10 C11 C12 N3 1.0(5) . . . . ?
C7 N2 C13 C18 1.0(4) . . . . ?
C6 N2 C13 C18 132.3(3) . . . . ?
Cu1 N2 C13 C18 -109.8(3) . . . . ?
C7 N2 C13 C14 179.9(3) . . . . ?
C6 N2 C13 C14 -48.8(4) . . . . ?
Cu1 N2 C13 C14 69.1(3) . . . . ?
C18 C13 C14 C15 0.6(5) . . . . ?
N2 C13 C14 C15 -178.3(3) . . . . ?
C13 C14 C15 C16 -1.1(5) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C14 C13 C18 C17 0.5(5) . . . . ?
N2 C13 C18 C17 179.4(3) . . . . ?
C16 C17 C18 C13 -1.2(5) . . . . ?
C23 N4 C19 C20 0.5(5) . . . . ?
Cu1 N4 C19 C20 177.4(3) . . . . ?
N4 C19 C20 C21 0.5(6) . . . . ?
C19 C20 C21 C22 -0.8(6) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C19 N4 C23 C22 -1.3(5) . . . . ?
Cu1 N4 C23 C22 -178.6(2) . . . . ?
C19 N4 C23 C24 -176.0(3) . . . . ?
Cu1 N4 C23 C24 6.7(3) . . . . ?
C21 C22 C23 N4 1.0(5) . . . . ?
C21 C22 C23 C24 175.3(3) . . . . ?
C25 N5 C24 C23 165.1(3) . . . . ?
Cu1 N5 C24 C23 30.9(4) . . . . ?
N4 C23 C24 N5 -25.7(4) . . . . ?
C22 C23 C24 N5 159.6(3) . . . . ?
O3 S1 O1 Cu1 172.1(5) . . . . ?
O2 S1 O1 Cu1 33.9(6) . . . . ?
C26 S1 O1 Cu1 -76.1(5) . . . . ?
N4 Cu1 O1 S1 55.4(5) . . . . ?
N3 Cu1 O1 S1 -118.4(5) . . . . ?
N1 Cu1 O1 S1 150.9(5) . . . . ?
N5 Cu1 O1 S1 -26.8(5) . . . . ?
N2 Cu1 O1 S1 -166.9(4) . . . . ?
O3 S1 C26 F3 58.4(3) . . . . ?
O2 S1 C26 F3 -179.9(2) . . . . ?
O1 S1 C26 F3 -62.5(3) . . . . ?
O3 S1 C26 F2 -60.8(3) . . . . ?
O2 S1 C26 F2 60.9(3) . . . . ?
O1 S1 C26 F2 178.3(2) . . . . ?
O3 S1 C26 F1 179.4(3) . . . . ?
O2 S1 C26 F1 -58.9(3) . . . . ?
O1 S1 C26 F1 58.4(3) . . . . ?
O6 S2 C27 F6 56.3(3) . . . . ?
O4 S2 C27 F6 176.9(3) . . . . ?
O5 S2 C27 F6 -64.4(3) . . . . ?
O6 S2 C27 F5 176.7(3) . . . . ?
O4 S2 C27 F5 -62.7(3) . . . . ?
O5 S2 C27 F5 56.0(3) . . . . ?
O6 S2 C27 F4 -63.7(3) . . . . ?
O4 S2 C27 F4 57.0(3) . . . . ?
O5 S2 C27 F4 175.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        70.98
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.074
