data_4
_audit_creation_date                               2015-12-17
_audit_creation_method                            'by CrystalStructure 4.1'


_publ_section_references
;
    ENTER OTHER REFERENCES

    Rigaku (2014). CrystalStructure. Version 4.1. 
    Rigaku Corporation, Tokyo, Japan.

    Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B., 
    Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G. and Spagna R.
    (2005). J. Appl. Cryst. 38, 381-388.
    SIR2004

    Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122.

    Rigaku (1998). REQAB. 
    Rigaku Corporation, Tokyo, Japan.

;


_chemical_formula_sum                             'C33 H41 Cu F3 N3 O3 S'
_chemical_formula_moiety                          'C33 H41 Cu F3 N3 O3 S'
_chemical_formula_weight                           680.31
_chemical_melting_point                            ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system                        monoclinic
_space_group_name_H-M_alt                         'P 1 21/n 1'
_space_group_name_Hall                            '-P 2yn'
_space_group_IT_number                             14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1   '+X,+Y,+Z'
2   '1/2-X,1/2+Y,1/2-Z'
3   '-X,-Y,-Z'
4   '-1/2+X,-1/2-Y,-1/2+Z'
#------------------------------------------------------------------------------
_cell_length_a                                     11.568(2)
_cell_length_b                                     14.868(2)
_cell_length_c                                     20.299(3)
_cell_angle_alpha                                  90.0000
_cell_angle_beta                                   103.248(3)
_cell_angle_gamma                                  90.0000
_cell_volume                                       3398.4(10)
_cell_formula_units_Z                              4
_cell_measurement_reflns_used                      9783
_cell_measurement_theta_min                        1.37
_cell_measurement_theta_max                        25.35
_cell_measurement_temperature                      93
#------------------------------------------------------------------------------
_exptl_crystal_description                         prism
_exptl_crystal_colour                              colorless
_exptl_crystal_size_max                            0.030
_exptl_crystal_size_mid                            0.030
_exptl_crystal_size_min                            0.020
_exptl_crystal_density_diffrn                      1.330
_exptl_crystal_density_meas                        ?
_exptl_crystal_density_method                     'not measured'
_exptl_crystal_F_000                               1424.00
_exptl_absorpt_coefficient_mu                      0.757
_exptl_absorpt_correction_type                     multi-scan
_exptl_absorpt_process_details                    'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min                    0.894
_exptl_absorpt_correction_T_max                    0.985

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature                        93
_diffrn_radiation_type                            'Mo K\a'
_diffrn_radiation_wavelength                       0.71075
_diffrn_measurement_device_type                   'Rigaku Saturn70'
_diffrn_measurement_method                         ω
_diffrn_detector_area_resol_mean                   29.257
_diffrn_reflns_number                              33060
_diffrn_reflns_av_R_equivalents                    0.1313
_diffrn_reflns_theta_max                           25.346
_diffrn_reflns_theta_min                           2.269
_diffrn_reflns_theta_full                          25.242
_diffrn_measured_fraction_theta_max                0.998
_diffrn_measured_fraction_theta_full               0.998
_diffrn_reflns_Laue_measured_fraction_max          0.998
_diffrn_reflns_Laue_measured_fraction_full         0.998
_diffrn_reflns_point_group_measured_fraction_max   0.998
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_limit_h_min                        -13
_diffrn_reflns_limit_h_max                         12
_diffrn_reflns_limit_k_min                        -17
_diffrn_reflns_limit_k_max                         17
_diffrn_reflns_limit_l_min                        -24
_diffrn_reflns_limit_l_max                         24
_diffrn_standards_number                           0
_diffrn_standards_interval_count                   .
_diffrn_standards_decay_%                          ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total                               6197
_reflns_number_gt                                  5126
_reflns_threshold_expression                       F²>2.0σ(F²)
_refine_ls_structure_factor_coef                   Fsqd
_refine_ls_R_factor_all                            0.0495
_refine_ls_R_factor_gt                             0.0422
_refine_ls_wR_factor_ref                           0.1176
_refine_ls_wR_factor_gt                            0.1140
_refine_ls_number_restraints                       0
_refine_ls_hydrogen_treatment                      constr
_refine_ls_number_reflns                           6197
_refine_ls_number_parameters                       405
_refine_ls_goodness_of_fit_ref                     1.058
_refine_ls_weighting_scheme                        calc
_refine_ls_weighting_details
           'w = 1/[σ²(Fo²)+(0.0598P)²+1.1307P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens                     geom
_atom_sites_solution_primary                       direct
_atom_sites_solution_secondary                     difmap
_refine_ls_shift/su_max                            0.000
_refine_diff_density_max                           0.35
_refine_diff_density_min                          -0.42
_refine_ls_extinction_method                       none
_refine_ls_extinction_coef                         ?

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

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Cu1 Cu 0.48315(2) 0.09078(2) 0.13157(2) 0.03620(11) Uani 1 1 d . . . . .
S37 S 0.12871(5) 0.23340(5) 0.38824(3) 0.04765(17) Uani 1 1 d . . . . .
F1 F 0.29319(19) 0.11604(15) 0.43766(12) 0.0920(6) Uani 1 1 d . . . . .
F2 F 0.1254(2) 0.09147(14) 0.46332(15) 0.1103(9) Uani 1 1 d . . . . .
F3 F 0.2389(2) 0.19817(18) 0.51214(9) 0.1022(8) Uani 1 1 d . . . . .
O1 O 0.22435(18) 0.29332(14) 0.38426(10) 0.0645(5) Uani 1 1 d . . . . .
O2 O 0.08949(18) 0.17709(18) 0.32992(10) 0.0756(7) Uani 1 1 d . . . . .
O3 O 0.03645(17) 0.27093(14) 0.41627(10) 0.0629(5) Uani 1 1 d . . . . .
N2 N 0.30173(15) 0.18667(13) 0.18769(9) 0.0351(4) Uani 1 1 d . . . . .
N5 N 0.46089(15) 0.15519(13) 0.26092(9) 0.0356(4) Uani 1 1 d . . . . .
N31 N 0.57963(15) 0.03791(13) 0.07797(9) 0.0365(4) Uani 1 1 d . . . . .
C1 C 0.40810(17) 0.14508(15) 0.19411(11) 0.0341(5) Uani 1 1 d . . . . .
C3 C 0.2889(2) 0.22155(17) 0.24880(11) 0.0411(5) Uani 1 1 d . . . . .
H3 H 0.2221 0.2532 0.2568 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3890(2) 0.20203(18) 0.29446(11) 0.0428(5) Uani 1 1 d . . . . .
H4 H 0.4070 0.2175 0.3411 0.051 Uiso 1 1 calc R U . . .
C6 C 0.21343(19) 0.19691(16) 0.12465(11) 0.0389(5) Uani 1 1 d . . . . .
C7 C 0.2347(2) 0.26052(17) 0.07760(12) 0.0457(6) Uani 1 1 d . . . . .
C8 C 0.1458(3) 0.2689(2) 0.01811(13) 0.0576(7) Uani 1 1 d . . . . .
H8 H 0.1566 0.3100 -0.0158 0.069 Uiso 1 1 calc R U . . .
C9 C 0.0432(3) 0.2188(2) 0.00770(14) 0.0632(8) Uani 1 1 d . . . . .
H9 H -0.0161 0.2267 -0.0328 0.076 Uiso 1 1 calc R U . . .
C10 C 0.0255(2) 0.1575(2) 0.05526(13) 0.0557(7) Uani 1 1 d . . . . .
H10 H -0.0457 0.1232 0.0470 0.067 Uiso 1 1 calc R U . . .
C11 C 0.11090(19) 0.14509(17) 0.11550(12) 0.0429(5) Uani 1 1 d . . . . .
C12 C 0.3447(3) 0.31894(19) 0.09160(15) 0.0558(7) Uani 1 1 d . . . . .
H12 H 0.4113 0.2815 0.1179 0.067 Uiso 1 1 calc R U . . .
C13 C 0.3315(4) 0.3997(3) 0.13568(19) 0.0815(10) Uani 1 1 d . . . . .
H13A H 0.4052 0.4347 0.1452 0.098 Uiso 1 1 calc R U . . .
H13B H 0.3149 0.3786 0.1783 0.098 Uiso 1 1 calc R U . . .
H13C H 0.2658 0.4375 0.1118 0.098 Uiso 1 1 calc R U . . .
C14 C 0.3826(4) 0.3519(3) 0.02905(19) 0.0924(12) Uani 1 1 d . . . . .
H14A H 0.3203 0.3903 0.0024 0.111 Uiso 1 1 calc R U . . .
H14B H 0.3956 0.3002 0.0017 0.111 Uiso 1 1 calc R U . . .
H14C H 0.4564 0.3864 0.0427 0.111 Uiso 1 1 calc R U . . .
C15 C 0.0914(2) 0.07501(19) 0.16625(13) 0.0504(6) Uani 1 1 d . . . . .
H15 H 0.1504 0.0870 0.2097 0.060 Uiso 1 1 calc R U . . .
C16 C -0.0311(3) 0.0795(3) 0.18092(19) 0.0822(11) Uani 1 1 d . . . . .
H16A H -0.0906 0.0610 0.1406 0.099 Uiso 1 1 calc R U . . .
H16B H -0.0474 0.1413 0.1930 0.099 Uiso 1 1 calc R U . . .
H16C H -0.0345 0.0392 0.2186 0.099 Uiso 1 1 calc R U . . .
C17 C 0.1159(5) -0.0185(3) 0.1432(2) 0.1142(17) Uani 1 1 d . . . . .
H17A H 0.1980 -0.0218 0.1381 0.137 Uiso 1 1 calc R U . . .
H17B H 0.0614 -0.0316 0.0997 0.137 Uiso 1 1 calc R U . . .
H17C H 0.1042 -0.0627 0.1769 0.137 Uiso 1 1 calc R U . . .
C18 C 0.58134(19) 0.12765(18) 0.29031(11) 0.0411(5) Uani 1 1 d . . . . .
C19 C 0.6000(2) 0.04840(19) 0.32808(12) 0.0470(6) Uani 1 1 d . . . . .
C20 C 0.7187(2) 0.0260(2) 0.35625(14) 0.0617(8) Uani 1 1 d . . . . .
H20 H 0.7360 -0.0273 0.3825 0.074 Uiso 1 1 calc R U . . .
C21 C 0.8106(2) 0.0792(3) 0.34687(16) 0.0706(10) Uani 1 1 d . . . . .
H21 H 0.8902 0.0623 0.3667 0.085 Uiso 1 1 calc R U . . .
C22 C 0.7887(2) 0.1568(3) 0.30909(15) 0.0648(9) Uani 1 1 d . . . . .
H22 H 0.8533 0.1926 0.3029 0.078 Uiso 1 1 calc R U . . .
C23 C 0.6727(2) 0.1834(2) 0.27976(12) 0.0511(6) Uani 1 1 d . . . . .
C24 C 0.4990(2) -0.0107(2) 0.33724(16) 0.0607(7) Uani 1 1 d . . . . .
H24 H 0.4262 0.0278 0.3283 0.073 Uiso 1 1 calc R U . . .
C25 C 0.5169(4) -0.0437(6) 0.4081(3) 0.184(4) Uani 1 1 d . . . . .
H25A H 0.5217 0.0078 0.4389 0.221 Uiso 1 1 calc R U . . .
H25B H 0.5908 -0.0783 0.4201 0.221 Uiso 1 1 calc R U . . .
H25C H 0.4500 -0.0821 0.4121 0.221 Uiso 1 1 calc R U . . .
C26 C 0.4782(5) -0.0837(3) 0.2831(4) 0.156(3) Uani 1 1 d . . . . .
H26A H 0.5402 -0.1296 0.2950 0.187 Uiso 1 1 calc R U . . .
H26B H 0.4806 -0.0570 0.2393 0.187 Uiso 1 1 calc R U . . .
H26C H 0.4003 -0.1113 0.2802 0.187 Uiso 1 1 calc R U . . .
C27 C 0.6503(3) 0.2695(2) 0.23964(14) 0.0603(8) Uani 1 1 d . . . . .
H27 H 0.5623 0.2772 0.2245 0.072 Uiso 1 1 calc R U . . .
C28 C 0.6987(4) 0.3515(3) 0.28119(19) 0.0875(11) Uani 1 1 d . . . . .
H28A H 0.7856 0.3482 0.2940 0.105 Uiso 1 1 calc R U . . .
H28B H 0.6673 0.3533 0.3221 0.105 Uiso 1 1 calc R U . . .
H28C H 0.6745 0.4059 0.2544 0.105 Uiso 1 1 calc R U . . .
C29 C 0.7003(4) 0.2663(3) 0.17618(16) 0.0843(11) Uani 1 1 d . . . . .
H29A H 0.6670 0.2145 0.1484 0.101 Uiso 1 1 calc R U . . .
H29B H 0.7870 0.2607 0.1894 0.101 Uiso 1 1 calc R U . . .
H29C H 0.6790 0.3217 0.1501 0.101 Uiso 1 1 calc R U . . .
C32 C 0.6029(2) -0.05043(17) 0.08321(11) 0.0418(5) Uani 1 1 d . . . . .
H32 H 0.5664 -0.0861 0.1116 0.050 Uiso 1 1 calc R U . . .
C33 C 0.6786(2) -0.09112(18) 0.04849(13) 0.0521(7) Uani 1 1 d . . . . .
H33 H 0.6945 -0.1537 0.0535 0.063 Uiso 1 1 calc R U . . .
C34 C 0.7306(2) -0.0403(2) 0.00675(12) 0.0502(6) Uani 1 1 d . . . . .
H34 H 0.7830 -0.0673 -0.0173 0.060 Uiso 1 1 calc R U . . .
C35 C 0.7058(2) 0.04972(19) 0.00030(12) 0.0463(6) Uani 1 1 d . . . . .
H35 H 0.7401 0.0861 -0.0287 0.056 Uiso 1 1 calc R U . . .
C36 C 0.6307(2) 0.08652(16) 0.03639(11) 0.0409(5) Uani 1 1 d . . . . .
H36 H 0.6139 0.1491 0.0318 0.049 Uiso 1 1 calc R U . . .
C38 C 0.1999(3) 0.1557(2) 0.45346(17) 0.0658(8) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection
                               'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_cell_refinement
                                              'CrystalClear-SM Expert 2.0 rc13'
_computing_data_reduction
                                              'CrystalClear-SM Expert 2.0 rc13'
_computing_structure_solution
                                                'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement
                                                 'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material
                                          'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics                     'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Cu1 C1 1.877(2) . ?
Cu1 N31 1.8984(19) . ?
S37 O3 1.4326(19) . ?
S37 O2 1.436(2) . ?
S37 O1 1.437(2) . ?
S37 C38 1.807(3) . ?
F1 C38 1.332(4) . ?
F2 C38 1.332(4) . ?
F3 C38 1.332(4) . ?
N2 C1 1.357(3) . ?
N2 C3 1.383(3) . ?
N2 C6 1.451(3) . ?
N5 C1 1.362(3) . ?
N5 C4 1.378(3) . ?
N5 C18 1.444(3) . ?
N31 C32 1.340(3) . ?
N31 C36 1.346(3) . ?
C3 C4 1.338(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C11 1.391(3) . ?
C6 C7 1.405(4) . ?
C7 C8 1.401(3) . ?
C7 C12 1.513(4) . ?
C8 C9 1.375(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(3) . ?
C10 H10 0.9500 . ?
C11 C15 1.518(4) . ?
C12 C14 1.516(4) . ?
C12 C13 1.526(5) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.514(4) . ?
C15 C17 1.515(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.395(4) . ?
C18 C23 1.398(4) . ?
C19 C20 1.401(3) . ?
C19 C24 1.507(4) . ?
C20 C21 1.373(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(4) . ?
C22 H22 0.9500 . ?
C23 C27 1.507(4) . ?
C24 C25 1.489(5) . ?
C24 C26 1.523(6) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.514(4) . ?
C27 C29 1.529(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 C33 1.383(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.373(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

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
C1 Cu1 N31 171.75(8) . . ?
O3 S37 O2 115.54(13) . . ?
O3 S37 O1 115.73(13) . . ?
O2 S37 O1 114.65(12) . . ?
O3 S37 C38 102.35(13) . . ?
O2 S37 C38 103.66(15) . . ?
O1 S37 C38 102.11(14) . . ?
C1 N2 C3 111.46(17) . . ?
C1 N2 C6 124.91(18) . . ?
C3 N2 C6 123.60(18) . . ?
C1 N5 C4 111.35(18) . . ?
C1 N5 C18 123.38(19) . . ?
C4 N5 C18 125.01(18) . . ?
C32 N31 C36 117.8(2) . . ?
C32 N31 Cu1 119.62(17) . . ?
C36 N31 Cu1 122.48(16) . . ?
N2 C1 N5 103.60(19) . . ?
N2 C1 Cu1 132.93(16) . . ?
N5 C1 Cu1 123.34(15) . . ?
C4 C3 N2 106.64(19) . . ?
C4 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C3 C4 N5 106.95(19) . . ?
C3 C4 H4 126.5 . . ?
N5 C4 H4 126.5 . . ?
C11 C6 C7 124.0(2) . . ?
C11 C6 N2 117.8(2) . . ?
C7 C6 N2 118.2(2) . . ?
C8 C7 C6 115.9(2) . . ?
C8 C7 C12 122.1(3) . . ?
C6 C7 C12 122.0(2) . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.8(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C6 C11 C10 117.0(2) . . ?
C6 C11 C15 123.0(2) . . ?
C10 C11 C15 119.9(2) . . ?
C7 C12 C14 114.9(3) . . ?
C7 C12 C13 111.6(2) . . ?
C14 C12 C13 108.9(3) . . ?
C7 C12 H12 107.0 . . ?
C14 C12 H12 107.0 . . ?
C13 C12 H12 107.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 110.6(3) . . ?
C16 C15 C11 113.2(2) . . ?
C17 C15 C11 110.6(2) . . ?
C16 C15 H15 107.4 . . ?
C17 C15 H15 107.4 . . ?
C11 C15 H15 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 123.9(2) . . ?
C19 C18 N5 118.7(2) . . ?
C23 C18 N5 117.4(2) . . ?
C18 C19 C20 116.0(3) . . ?
C18 C19 C24 122.2(2) . . ?
C20 C19 C24 121.7(3) . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C18 116.9(3) . . ?
C22 C23 C27 120.1(3) . . ?
C18 C23 C27 123.0(2) . . ?
C25 C24 C19 111.8(3) . . ?
C25 C24 C26 115.3(5) . . ?
C19 C24 C26 109.0(3) . . ?
C25 C24 H24 106.8 . . ?
C19 C24 H24 106.8 . . ?
C26 C24 H24 106.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 112.7(3) . . ?
C23 C27 C29 112.2(3) . . ?
C28 C27 C29 109.3(3) . . ?
C23 C27 H27 107.4 . . ?
C28 C27 H27 107.4 . . ?
C29 C27 H27 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N31 C32 C33 121.8(2) . . ?
N31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 119.5(2) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C35 C34 C33 119.0(2) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 118.9(2) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
N31 C36 C35 122.9(2) . . ?
N31 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
F2 C38 F1 107.8(3) . . ?
F2 C38 F3 107.7(3) . . ?
F1 C38 F3 107.3(3) . . ?
F2 C38 S37 111.5(2) . . ?
F1 C38 S37 111.4(2) . . ?
F3 C38 S37 110.9(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
C3 N2 C1 N5 0.0(2) . . . . ?
C6 N2 C1 N5 177.8(2) . . . . ?
C3 N2 C1 Cu1 -176.02(18) . . . . ?
C6 N2 C1 Cu1 1.8(3) . . . . ?
C4 N5 C1 N2 -0.2(3) . . . . ?
C18 N5 C1 N2 -174.6(2) . . . . ?
C4 N5 C1 Cu1 176.26(17) . . . . ?
C18 N5 C1 Cu1 1.9(3) . . . . ?
C1 N2 C3 C4 0.3(3) . . . . ?
C6 N2 C3 C4 -177.6(2) . . . . ?
N2 C3 C4 N5 -0.4(3) . . . . ?
C1 N5 C4 C3 0.4(3) . . . . ?
C18 N5 C4 C3 174.7(2) . . . . ?
C1 N2 C6 C11 107.7(3) . . . . ?
C3 N2 C6 C11 -74.8(3) . . . . ?
C1 N2 C6 C7 -74.4(3) . . . . ?
C3 N2 C6 C7 103.1(3) . . . . ?
C11 C6 C7 C8 -1.1(4) . . . . ?
N2 C6 C7 C8 -178.9(2) . . . . ?
C11 C6 C7 C12 176.6(2) . . . . ?
N2 C6 C7 C12 -1.2(3) . . . . ?
C6 C7 C8 C9 1.4(4) . . . . ?
C12 C7 C8 C9 -176.4(3) . . . . ?
C7 C8 C9 C10 -1.1(4) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C7 C6 C11 C10 0.6(4) . . . . ?
N2 C6 C11 C10 178.4(2) . . . . ?
C7 C6 C11 C15 178.3(2) . . . . ?
N2 C6 C11 C15 -3.9(3) . . . . ?
C9 C10 C11 C6 -0.2(4) . . . . ?
C9 C10 C11 C15 -178.0(3) . . . . ?
C8 C7 C12 C14 -28.2(4) . . . . ?
C6 C7 C12 C14 154.2(3) . . . . ?
C8 C7 C12 C13 96.4(3) . . . . ?
C6 C7 C12 C13 -81.2(3) . . . . ?
C6 C11 C15 C16 134.7(3) . . . . ?
C10 C11 C15 C16 -47.6(3) . . . . ?
C6 C11 C15 C17 -100.5(4) . . . . ?
C10 C11 C15 C17 77.1(4) . . . . ?
C1 N5 C18 C19 -103.2(3) . . . . ?
C4 N5 C18 C19 83.2(3) . . . . ?
C1 N5 C18 C23 77.7(3) . . . . ?
C4 N5 C18 C23 -95.9(3) . . . . ?
C23 C18 C19 C20 0.1(4) . . . . ?
N5 C18 C19 C20 -179.0(2) . . . . ?
C23 C18 C19 C24 -178.9(3) . . . . ?
N5 C18 C19 C24 2.0(4) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C24 C19 C20 C21 178.9(3) . . . . ?
C19 C20 C21 C22 -0.1(5) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C21 C22 C23 C18 -0.4(4) . . . . ?
C21 C22 C23 C27 178.9(3) . . . . ?
C19 C18 C23 C22 0.2(4) . . . . ?
N5 C18 C23 C22 179.2(2) . . . . ?
C19 C18 C23 C27 -179.0(2) . . . . ?
N5 C18 C23 C27 0.0(4) . . . . ?
C18 C19 C24 C25 -137.7(4) . . . . ?
C20 C19 C24 C25 43.4(5) . . . . ?
C18 C19 C24 C26 93.8(4) . . . . ?
C20 C19 C24 C26 -85.2(4) . . . . ?
C22 C23 C27 C28 -60.0(4) . . . . ?
C18 C23 C27 C28 119.2(3) . . . . ?
C22 C23 C27 C29 64.0(3) . . . . ?
C18 C23 C27 C29 -116.8(3) . . . . ?
C36 N31 C32 C33 1.3(3) . . . . ?
Cu1 N31 C32 C33 -175.89(17) . . . . ?
N31 C32 C33 C34 -0.8(3) . . . . ?
C32 C33 C34 C35 -0.2(4) . . . . ?
C33 C34 C35 C36 0.7(3) . . . . ?
C32 N31 C36 C35 -0.8(3) . . . . ?
Cu1 N31 C36 C35 176.27(16) . . . . ?
C34 C35 C36 N31 -0.2(3) . . . . ?
O3 S37 C38 F2 62.1(2) . . . . ?
O2 S37 C38 F2 -58.4(2) . . . . ?
O1 S37 C38 F2 -177.8(2) . . . . ?
O3 S37 C38 F1 -177.4(2) . . . . ?
O2 S37 C38 F1 62.1(3) . . . . ?
O1 S37 C38 F1 -57.3(3) . . . . ?
O3 S37 C38 F3 -57.9(3) . . . . ?
O2 S37 C38 F3 -178.4(2) . . . . ?
O1 S37 C38 F3 62.2(3) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
