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

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

data_l0138a
_database_code_depnum_ccdc_archive 'CCDC 1042477'
_audit_update_record             
;
2015-01-07 deposited with the CCDC.
2015-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H18 Cl Cu N3, B F4, 2(C2 H3 N)'
_chemical_formula_sum            'C19 H24 B Cl Cu F4 N5'
_chemical_formula_weight         508.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'

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

_cell_length_a                   13.287(2)
_cell_length_b                   27.558(5)
_cell_length_c                   6.9232(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.421(13)
_cell_angle_gamma                90.00
_cell_volume                     2359.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1684
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      22.46

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   TWINABS-2008/4

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9970
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         24.11
_reflns_number_total             1904
_reflns_number_gt                1601
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       Apex2
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval14, Twinabs'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          Twin

_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)+(0.0718P)²+12.6263P] 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         1904
_refine_ls_number_parameters     172
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_ref         0.2123
_refine_ls_wR_factor_gt          0.2007
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002

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 0.41105(10) 0.0000 0.2500(2) 0.0326(4) Uani 1 2 d S . .
Cl1 Cl 0.5894(2) 0.0000 0.3365(5) 0.0443(8) Uani 1 2 d S . .
N1 N 0.2473(7) 0.0000 0.1384(13) 0.035(2) Uani 1 2 d S . .
N2 N 0.3911(5) 0.0715(2) 0.2298(10) 0.0356(15) Uani 1 1 d . . .
C1 C 0.2176(6) 0.0454(3) 0.2206(12) 0.0387(19) Uani 1 1 d . . .
H1A H 0.2251 0.0407 0.3670 0.046 Uiso 1 1 calc R . .
H1B H 0.1414 0.0539 0.1392 0.046 Uiso 1 1 calc R . .
C2 C 0.2902(7) 0.0854(3) 0.2062(12) 0.0374(18) Uani 1 1 d . . .
C3 C 0.2601(7) 0.1332(3) 0.1800(13) 0.047(2) Uani 1 1 d . . .
H3 H 0.1883 0.1424 0.1616 0.057 Uiso 1 1 calc R . .
C4 C 0.3359(9) 0.1679(3) 0.1807(16) 0.063(3) Uani 1 1 d . . .
H4 H 0.3167 0.2013 0.1638 0.075 Uiso 1 1 calc R . .
C5 C 0.4379(9) 0.1538(3) 0.2057(15) 0.058(3) Uani 1 1 d . . .
H5 H 0.4908 0.1772 0.2078 0.070 Uiso 1 1 calc R . .
C6 C 0.4638(7) 0.1051(3) 0.2281(13) 0.046(2) Uani 1 1 d . . .
H6 H 0.5347 0.0951 0.2427 0.055 Uiso 1 1 calc R . .
C7 C 0.2086(8) 0.0000 -0.0954(17) 0.040(3) Uani 1 2 d S . .
H7A H 0.2387 -0.0290 -0.1398 0.048 Uiso 0.50 1 calc PR . .
H7B H 0.2387 0.0290 -0.1398 0.048 Uiso 0.50 1 calc PR . .
C8 C 0.0867(10) 0.0000 -0.2082(18) 0.059(4) Uani 1 2 d S . .
H8A H 0.0551 -0.0291 -0.1685 0.070 Uiso 0.50 1 calc PR . .
H8B H 0.0551 0.0291 -0.1685 0.070 Uiso 0.50 1 calc PR . .
C9 C 0.0606(8) 0.0000 -0.4395(18) 0.052(3) Uani 1 2 d S . .
H9A H 0.0930 -0.0290 -0.4777 0.062 Uiso 0.50 1 calc PR . .
H9B H 0.0930 0.0290 -0.4777 0.062 Uiso 0.50 1 calc PR . .
F1 F 0.0983(9) 0.2358(6) 0.045(4) 0.085(5) Uani 0.50 1 d PDU . .
F2 F -0.0029(18) 0.1719(4) -0.069(3) 0.093(6) Uani 0.50 1 d PDU . .
F3 F -0.0711(19) 0.2420(7) -0.154(4) 0.130(8) Uani 0.50 1 d PDU . .
F4 F -0.031(3) 0.2243(10) 0.160(4) 0.182(9) Uani 0.50 1 d PDU . .
B1 B 0.0000 0.2171(4) 0.0000 0.055(4) Uani 1 2 d SD . .
N4 N 0.2339(12) 0.1087(4) 0.6546(17) 0.114(5) Uani 1 1 d . . .
C10 C 0.2095(11) 0.1470(4) 0.6392(17) 0.075(3) Uani 1 1 d . . .
C11 C 0.1853(13) 0.1981(4) 0.628(2) 0.105(5) Uani 1 1 d . . .
H11A H 0.2517 0.2163 0.7019 0.158 Uiso 1 1 calc R . .
H11B H 0.1322 0.2044 0.6931 0.158 Uiso 1 1 calc R . .
H11C H 0.1557 0.2083 0.4828 0.158 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.987(6) . ?
Cu1 N2 1.987(6) 6 ?
Cu1 N1 2.026(9) . ?
Cu1 Cl1 2.223(3) . ?
N1 C1 1.487(9) . ?
N1 C1 1.487(9) 6 ?
N1 C7 1.509(14) . ?
N2 C6 1.340(10) . ?
N2 C2 1.346(10) . ?
C1 C2 1.490(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.369(11) . ?
C3 C4 1.389(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.359(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(13) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.520(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.509(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C9 1.52(2) 5_554 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
F1 F3 0.96(3) 2 ?
F1 B1 1.330(8) . ?
F1 F4 1.41(3) 2 ?
F2 F2 0.93(3) 2 ?
F2 B1 1.330(8) . ?
F2 F4 1.70(3) 2 ?
F3 F1 0.96(3) 2 ?
F3 B1 1.326(9) . ?
F3 F4 1.45(3) 2 ?
F4 B1 1.329(9) . ?
F4 F1 1.41(3) 2 ?
F4 F3 1.45(3) 2 ?
F4 F2 1.70(3) 2 ?
B1 F3 1.326(9) 2 ?
B1 F4 1.329(9) 2 ?
B1 F2 1.330(8) 2 ?
B1 F1 1.330(8) 2 ?
N4 C10 1.097(14) . ?
C10 C11 1.441(16) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

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
N2 Cu1 N2 165.5(4) . 6 ?
N2 Cu1 N1 82.88(18) . . ?
N2 Cu1 N1 82.88(18) 6 . ?
N2 Cu1 Cl1 96.93(18) . . ?
N2 Cu1 Cl1 96.93(18) 6 . ?
N1 Cu1 Cl1 173.7(3) . . ?
C1 N1 C1 114.7(8) . 6 ?
C1 N1 C7 112.1(5) . . ?
C1 N1 C7 112.1(5) 6 . ?
C1 N1 Cu1 104.6(5) . . ?
C1 N1 Cu1 104.6(5) 6 . ?
C7 N1 Cu1 107.9(6) . . ?
C6 N2 C2 119.5(7) . . ?
C6 N2 Cu1 127.4(6) . . ?
C2 N2 Cu1 113.0(5) . . ?
N1 C1 C2 109.1(6) . . ?
N1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N2 C2 C3 121.2(8) . . ?
N2 C2 C1 115.0(7) . . ?
C3 C2 C1 123.7(8) . . ?
C2 C3 C4 119.1(8) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.4(9) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 119.3(9) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N2 C6 C5 121.4(9) . . ?
N2 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
N1 C7 C8 115.7(9) . . ?
N1 C7 H7A 108.4 . . ?
C8 C7 H7A 108.4 . . ?
N1 C7 H7B 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
C9 C8 C7 109.6(9) . . ?
C9 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C8 C9 C9 111.8(13) . 5_554 ?
C8 C9 H9A 109.2 . . ?
C9 C9 H9A 109.2 5_554 . ?
C8 C9 H9B 109.2 . . ?
C9 C9 H9B 109.2 5_554 . ?
H9A C9 H9B 107.9 . . ?
F3 F1 F4 123.0(13) 2 2 ?
F2 F2 F4 116.6(14) 2 2 ?
F1 F3 F4 125.8(11) 2 2 ?
F1 F4 F3 98.6(13) 2 2 ?
F1 F4 F2 88.4(13) 2 2 ?
F3 F4 F2 84.3(13) 2 2 ?
F3 B1 F3 118(2) 2 . ?
F3 B1 F4 104.3(16) 2 2 ?
F3 B1 F4 104.3(16) . . ?
F3 B1 F2 106.1(14) . . ?
F4 B1 F2 117.4(16) . . ?
F3 B1 F2 106.1(14) 2 2 ?
F4 B1 F2 117.4(16) 2 2 ?
F3 B1 F1 109.8(12) 2 2 ?
F4 B1 F1 108.7(14) 2 2 ?
F2 B1 F1 110.1(14) 2 2 ?
F3 B1 F1 109.8(12) . . ?
F4 B1 F1 108.7(14) . . ?
F2 B1 F1 110.1(14) . . ?
N4 C10 C11 175.9(17) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 N1 C1 -30.9(5) . . . . ?
N2 Cu1 N1 C1 151.8(5) 6 . . . ?
N2 Cu1 N1 C1 -151.8(5) . . . 6 ?
N2 Cu1 N1 C1 30.9(5) 6 . . 6 ?
N2 Cu1 N1 C7 88.67(19) . . . . ?
N2 Cu1 N1 C7 -88.67(19) 6 . . . ?
N2 Cu1 N2 C6 -151.2(11) 6 . . . ?
N1 Cu1 N2 C6 -161.8(7) . . . . ?
Cl1 Cu1 N2 C6 11.9(7) . . . . ?
N2 Cu1 N2 C2 25.6(19) 6 . . . ?
N1 Cu1 N2 C2 15.1(6) . . . . ?
Cl1 Cu1 N2 C2 -171.3(5) . . . . ?
C1 N1 C1 C2 155.2(6) 6 . . . ?
C7 N1 C1 C2 -75.4(9) . . . . ?
Cu1 N1 C1 C2 41.2(7) . . . . ?
C6 N2 C2 C3 0.1(12) . . . . ?
Cu1 N2 C2 C3 -177.0(6) . . . . ?
C6 N2 C2 C1 -177.2(7) . . . . ?
Cu1 N2 C2 C1 5.7(8) . . . . ?
N1 C1 C2 N2 -32.4(10) . . . . ?
N1 C1 C2 C3 150.3(8) . . . . ?
N2 C2 C3 C4 -0.9(13) . . . . ?
C1 C2 C3 C4 176.2(8) . . . . ?
C2 C3 C4 C5 0.5(14) . . . . ?
C3 C4 C5 C6 0.6(15) . . . . ?
C2 N2 C6 C5 1.0(12) . . . . ?
Cu1 N2 C6 C5 177.6(6) . . . . ?
C4 C5 C6 N2 -1.4(14) . . . . ?
C1 N1 C7 C8 -65.4(6) . . . . ?
C1 N1 C7 C8 65.4(6) 6 . . . ?
Cu1 N1 C7 C8 180.0 . . . . ?
N1 C7 C8 C9 180.000(2) . . . . ?
C7 C8 C9 C9 180.000(1) . . . 5_554 ?
F1 F3 B1 F3 -90(2) 2 . . 2 ?
F4 F3 B1 F3 94.3(16) 2 . . 2 ?
F1 F3 B1 F4 176(3) 2 . . 2 ?
F1 F3 B1 F4 -19(2) 2 . . . ?
F4 F3 B1 F4 165(2) 2 . . . ?
F1 F3 B1 F2 106(2) 2 . . . ?
F4 F3 B1 F2 -70.4(17) 2 . . . ?
F1 F3 B1 F2 70(3) 2 . . 2 ?
F4 F3 B1 F2 -106(2) 2 . . 2 ?
F4 F3 B1 F1 -176(3) 2 . . 2 ?
F1 F3 B1 F1 -135(2) 2 . . . ?
F4 F3 B1 F1 48.6(16) 2 . . . ?
F1 F4 B1 F3 128.5(16) 2 . . 2 ?
F2 F4 B1 F3 -112.9(17) 2 . . 2 ?
F1 F4 B1 F3 14.1(17) 2 . . . ?
F3 F4 B1 F3 -114(2) 2 . . . ?
F2 F4 B1 F3 132.7(15) 2 . . . ?
F1 F4 B1 F4 68.8(11) 2 . . 2 ?
F3 F4 B1 F4 -59.7(12) 2 . . 2 ?
F2 F4 B1 F4 -172.6(11) 2 . . 2 ?
F1 F4 B1 F2 -103.0(16) 2 . . . ?
F3 F4 B1 F2 128.5(17) 2 . . . ?
F2 F4 B1 F2 16(2) 2 . . . ?
F1 F4 B1 F2 -118.6(17) 2 . . 2 ?
F3 F4 B1 F2 112.9(17) 2 . . 2 ?
F3 F4 B1 F1 -128.5(16) 2 . . 2 ?
F2 F4 B1 F1 118.6(17) 2 . . 2 ?
F1 F4 B1 F1 131(2) 2 . . . ?
F3 F4 B1 F1 2.8(19) 2 . . . ?
F2 F4 B1 F1 -110.2(14) 2 . . . ?
F2 F2 B1 F3 59(4) 2 . . 2 ?
F4 F2 B1 F3 -99.8(19) 2 . . 2 ?
F2 F2 B1 F3 -140(3) 2 . . . ?
F4 F2 B1 F3 61.5(15) 2 . . . ?
F2 F2 B1 F4 159(3) 2 . . 2 ?
F2 F2 B1 F4 -24(4) 2 . . . ?
F4 F2 B1 F4 177.6(5) 2 . . . ?
F4 F2 B1 F2 -159(3) 2 . . 2 ?
F2 F2 B1 F1 -95(3) 2 . . 2 ?
F4 F2 B1 F1 106.0(15) 2 . . 2 ?
F2 F2 B1 F1 101(3) 2 . . . ?
F4 F2 B1 F1 -57.3(15) 2 . . . ?
F4 F1 B1 F3 -160(3) 2 . . 2 ?
F3 F1 B1 F3 110(3) 2 . . . ?
F4 F1 B1 F3 -49.7(17) 2 . . . ?
F3 F1 B1 F4 160(3) 2 . . 2 ?
F3 F1 B1 F4 -4(3) 2 . . . ?
F4 F1 B1 F4 -163(3) 2 . . . ?
F3 F1 B1 F2 -134(2) 2 . . . ?
F4 F1 B1 F2 66.8(17) 2 . . . ?
F3 F1 B1 F2 -90(2) 2 . . 2 ?
F4 F1 B1 F2 110.8(17) 2 . . 2 ?
F3 F1 B1 F1 68.1(19) 2 . . 2 ?
F4 F1 B1 F1 -91.4(15) 2 . . 2 ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        24.11
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         1.036
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.134


####################################################################### 
# 
# 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_[CuII(L1NH2)Cl](BF4)
_database_code_depnum_ccdc_archive 'CCDC 1043165'
_audit_update_record             
;
2015-01-12 deposited with the CCDC.
2015-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H18 Cl Cu N4, B F4'
_chemical_formula_sum            'C14 H18 B Cl Cu F4 N4'
_chemical_formula_weight         428.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   8.92176(15)
_cell_length_b                   12.8949(3)
_cell_length_c                   14.9606(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.0565(19)
_cell_angle_gamma                90
_cell_volume                     1683.18(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    5960
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.65

_exptl_crystal_description       'thick plate'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.502
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            13962
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.105
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3879
_reflns_number_gt                3414
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0315P)²+0.5568P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3879
_refine_ls_number_parameters     234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0675
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.39365(2) 0.76340(2) 0.13233(2) 0.01411(7) Uani 1 1 d . . . . .
Cl1 Cl 0.20217(5) 0.69240(3) 0.02996(3) 0.02406(11) Uani 1 1 d . . . . .
C1 C 0.50353(18) 0.86239(13) 0.30418(10) 0.0164(3) Uani 1 1 d . . . . .
H1A H 0.4401 0.9257 0.2909 0.020 Uiso 1 1 calc R U . . .
H1B H 0.5887 0.8772 0.3566 0.020 Uiso 1 1 calc R U . . .
C2 C 0.40669(19) 0.77423(13) 0.32860(11) 0.0182(3) Uani 1 1 d . . . . .
H2A H 0.4733 0.7155 0.3545 0.022 Uiso 1 1 calc R U . . .
H2B H 0.3496 0.7977 0.3750 0.022 Uiso 1 1 calc R U . . .
C12 C 0.47407(18) 0.98240(12) 0.12386(10) 0.0151(3) Uani 1 1 d . . . . .
C13 C 0.46589(19) 1.08842(13) 0.10946(11) 0.0195(3) Uani 1 1 d . . . . .
H13 H 0.5492 1.1321 0.1358 0.023 Uiso 1 1 calc R U . . .
C14 C 0.3334(2) 1.12971(14) 0.05569(12) 0.0230(4) Uani 1 1 d . . . . .
H14 H 0.3247 1.2023 0.0453 0.028 Uiso 1 1 calc R U . . .
C15 C 0.2143(2) 1.06429(14) 0.01741(12) 0.0227(4) Uani 1 1 d . . . . .
H15 H 0.1229 1.0911 -0.0196 0.027 Uiso 1 1 calc R U . . .
C16 C 0.23142(19) 0.95902(14) 0.03419(11) 0.0199(3) Uani 1 1 d . . . . .
H16 H 0.1505 0.9137 0.0075 0.024 Uiso 1 1 calc R U . . .
C17 C 0.61298(18) 0.92927(12) 0.17947(11) 0.0160(3) Uani 1 1 d . . . . .
H17A H 0.6843 0.9106 0.1395 0.019 Uiso 1 1 calc R U . . .
H17B H 0.6670 0.9771 0.2273 0.019 Uiso 1 1 calc R U . . .
C22 C 0.70753(17) 0.70058(12) 0.15876(10) 0.0148(3) Uani 1 1 d . . . . .
C23 C 0.84376(19) 0.66108(12) 0.14276(12) 0.0191(3) Uani 1 1 d . . . . .
H23 H 0.9379 0.6756 0.1838 0.023 Uiso 1 1 calc R U . . .
C24 C 0.8412(2) 0.60003(13) 0.06618(12) 0.0214(4) Uani 1 1 d . . . . .
H24 H 0.9334 0.5717 0.0544 0.026 Uiso 1 1 calc R U . . .
C25 C 0.7020(2) 0.58088(13) 0.00699(12) 0.0202(3) Uani 1 1 d . . . . .
H25 H 0.6969 0.5379 -0.0451 0.024 Uiso 1 1 calc R U . . .
C26 C 0.57104(19) 0.62574(12) 0.02547(11) 0.0182(3) Uani 1 1 d . . . . .
H26 H 0.4761 0.6145 -0.0159 0.022 Uiso 1 1 calc R U . . .
C27 C 0.69670(18) 0.76030(12) 0.24391(11) 0.0158(3) Uani 1 1 d . . . . .
H27A H 0.6810 0.7117 0.2923 0.019 Uiso 1 1 calc R U . . .
H27B H 0.7933 0.7986 0.2665 0.019 Uiso 1 1 calc R U . . .
N1 N 0.56662(14) 0.83428(10) 0.22285(8) 0.0133(3) Uani 1 1 d . . . . .
N2 N 0.29777(17) 0.74062(12) 0.24463(10) 0.0177(3) Uani 1 1 d . . . . .
H2N1 H 0.215(3) 0.7782(17) 0.2352(15) 0.031(6) Uiso 1 1 d . . . . .
H2N2 H 0.275(2) 0.6770(17) 0.2477(14) 0.025(5) Uiso 1 1 d . . . . .
N11 N 0.35846(15) 0.91861(10) 0.08691(9) 0.0155(3) Uani 1 1 d . . . . .
N21 N 0.57335(15) 0.68466(10) 0.09975(9) 0.0147(3) Uani 1 1 d . . . . .
B1 B 0.0263(2) 0.97039(15) 0.24040(13) 0.0197(4) Uani 1 1 d . . . . .
F1 F -0.05694(13) 1.04495(8) 0.18386(8) 0.0326(3) Uani 1 1 d . . . . .
F2 F 0.17905(12) 1.00215(8) 0.26681(8) 0.0324(3) Uani 1 1 d . . . . .
F3 F 0.01989(13) 0.87703(8) 0.19273(8) 0.0306(3) Uani 1 1 d . . . . .
F4 F -0.03797(13) 0.95667(10) 0.31626(7) 0.0362(3) 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 N21 2.0410(13) . ?
Cu1 N1 2.0439(12) . ?
Cu1 N2 2.0593(15) . ?
Cu1 N11 2.1158(13) . ?
Cu1 Cl1 2.2381(4) . ?
C1 N1 1.488(2) . ?
C1 C2 1.518(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.483(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C12 N11 1.345(2) . ?
C12 C13 1.384(2) . ?
C12 C17 1.506(2) . ?
C13 C14 1.389(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 N11 1.343(2) . ?
C16 H16 0.9500 . ?
C17 N1 1.485(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C22 N21 1.3465(19) . ?
C22 C23 1.384(2) . ?
C22 C27 1.509(2) . ?
C23 C24 1.386(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(2) . ?
C25 H25 0.9500 . ?
C26 N21 1.343(2) . ?
C26 H26 0.9500 . ?
C27 N1 1.4843(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N2 H2N1 0.87(2) . ?
N2 H2N2 0.85(2) . ?
B1 F4 1.386(2) . ?
B1 F1 1.389(2) . ?
B1 F3 1.394(2) . ?
B1 F2 1.399(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
N21 Cu1 N1 81.87(5) . . ?
N21 Cu1 N2 127.21(6) . . ?
N1 Cu1 N2 84.73(5) . . ?
N21 Cu1 N11 117.72(5) . . ?
N1 Cu1 N11 80.25(5) . . ?
N2 Cu1 N11 109.75(6) . . ?
N21 Cu1 Cl1 99.12(4) . . ?
N1 Cu1 Cl1 177.49(4) . . ?
N2 Cu1 Cl1 96.44(4) . . ?
N11 Cu1 Cl1 97.26(4) . . ?
N1 C1 C2 110.24(13) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 108.67(13) . . ?
N2 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
N2 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
N11 C12 C13 121.97(15) . . ?
N11 C12 C17 114.90(13) . . ?
C13 C12 C17 123.11(14) . . ?
C12 C13 C14 118.66(16) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 119.53(16) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 118.51(16) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
N11 C16 C15 122.33(16) . . ?
N11 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
N1 C17 C12 110.16(12) . . ?
N1 C17 H17A 109.6 . . ?
C12 C17 H17A 109.6 . . ?
N1 C17 H17B 109.6 . . ?
C12 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
N21 C22 C23 121.54(15) . . ?
N21 C22 C27 115.24(14) . . ?
C23 C22 C27 123.18(14) . . ?
C22 C23 C24 119.23(15) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C25 119.11(16) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 118.60(16) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
N21 C26 C25 122.32(15) . . ?
N21 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
N1 C27 C22 109.51(12) . . ?
N1 C27 H27A 109.8 . . ?
C22 C27 H27A 109.8 . . ?
N1 C27 H27B 109.8 . . ?
C22 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
C27 N1 C17 110.25(12) . . ?
C27 N1 C1 113.30(12) . . ?
C17 N1 C1 110.11(12) . . ?
C27 N1 Cu1 107.57(9) . . ?
C17 N1 Cu1 108.67(9) . . ?
C1 N1 Cu1 106.76(9) . . ?
C2 N2 Cu1 109.82(10) . . ?
C2 N2 H2N1 111.0(14) . . ?
Cu1 N2 H2N1 105.9(15) . . ?
C2 N2 H2N2 111.0(14) . . ?
Cu1 N2 H2N2 109.0(14) . . ?
H2N1 N2 H2N2 110(2) . . ?
C16 N11 C12 118.99(14) . . ?
C16 N11 Cu1 127.29(11) . . ?
C12 N11 Cu1 113.39(10) . . ?
C26 N21 C22 119.13(14) . . ?
C26 N21 Cu1 127.02(11) . . ?
C22 N21 Cu1 113.74(10) . . ?
F4 B1 F1 109.10(15) . . ?
F4 B1 F3 109.20(15) . . ?
F1 B1 F3 109.07(14) . . ?
F4 B1 F2 110.58(14) . . ?
F1 B1 F2 109.57(15) . . ?
F3 B1 F2 109.31(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 -49.14(17) . . . . ?
N11 C12 C13 C14 0.5(2) . . . . ?
C17 C12 C13 C14 178.86(15) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 N11 0.7(3) . . . . ?
N11 C12 C17 N1 -31.00(18) . . . . ?
C13 C12 C17 N1 150.52(15) . . . . ?
N21 C22 C23 C24 -2.8(2) . . . . ?
C27 C22 C23 C24 174.81(15) . . . . ?
C22 C23 C24 C25 0.6(2) . . . . ?
C23 C24 C25 C26 1.6(2) . . . . ?
C24 C25 C26 N21 -1.8(2) . . . . ?
N21 C22 C27 N1 -30.83(18) . . . . ?
C23 C22 C27 N1 151.45(15) . . . . ?
C22 C27 N1 C17 -81.13(15) . . . . ?
C22 C27 N1 C1 154.96(13) . . . . ?
C22 C27 N1 Cu1 37.20(14) . . . . ?
C12 C17 N1 C27 156.43(12) . . . . ?
C12 C17 N1 C1 -77.84(15) . . . . ?
C12 C17 N1 Cu1 38.77(14) . . . . ?
C2 C1 N1 C27 -75.89(15) . . . . ?
C2 C1 N1 C17 160.13(12) . . . . ?
C2 C1 N1 Cu1 42.34(14) . . . . ?
C1 C2 N2 Cu1 30.75(16) . . . . ?
C15 C16 N11 C12 -0.8(2) . . . . ?
C15 C16 N11 Cu1 172.18(12) . . . . ?
C13 C12 N11 C16 0.2(2) . . . . ?
C17 C12 N11 C16 -178.28(14) . . . . ?
C13 C12 N11 Cu1 -173.73(12) . . . . ?
C17 C12 N11 Cu1 7.77(17) . . . . ?
C25 C26 N21 C22 -0.3(2) . . . . ?
C25 C26 N21 Cu1 175.79(12) . . . . ?
C23 C22 N21 C26 2.6(2) . . . . ?
C27 C22 N21 C26 -175.18(13) . . . . ?
C23 C22 N21 Cu1 -173.96(12) . . . . ?
C27 C22 N21 Cu1 8.27(17) . . . . ?

_refine_diff_density_max         0.311
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.065

_shelxl_version_number           2013-2

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

data_[CuII(L1SCH3)(Cl)(BF4)
_database_code_depnum_ccdc_archive 'CCDC 1043166'
_audit_update_record             
;
2015-01-12 deposited with the CCDC.
2015-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H19 Cl Cu N3 S, B F4'
_chemical_formula_sum            'C15 H19 B Cl Cu F4 N3 S'
_chemical_formula_weight         459.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.45273(18)
_cell_length_b                   11.2448(3)
_cell_length_c                   12.3634(3)
_cell_angle_alpha                65.993(3)
_cell_angle_beta                 74.934(2)
_cell_angle_gamma                88.273(2)
_cell_volume                     910.58(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    18019
_cell_measurement_theta_min      3.58
_cell_measurement_theta_max      27.65

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_F_000             466
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    1.504
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            28025
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.247
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4179
_reflns_number_gt                3994
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0223P)²+0.4944P]
 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         4179
_refine_ls_number_parameters     282
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0187
_refine_ls_wR_factor_ref         0.0491
_refine_ls_wR_factor_gt          0.0486
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.43919(2) 0.84109(2) 0.64562(2) 0.01201(5) Uani 1 1 d . . . . .
Cl1 Cl 0.72432(4) 0.91134(3) 0.51102(3) 0.01614(7) Uani 1 1 d . . . . .
S1 S 0.52801(4) 0.64247(3) 0.83506(3) 0.01538(7) Uani 1 1 d . . . . .
C1 C 0.14683(17) 0.66081(12) 0.85729(11) 0.0158(2) Uani 1 1 d . . . . .
H1A H 0.1525 0.5939 0.8239 0.019 Uiso 1 1 calc R U . . .
H1B H 0.0220 0.6481 0.9155 0.019 Uiso 1 1 calc R U . . .
C2 C 0.29338(17) 0.63907(13) 0.92727(11) 0.0163(2) Uani 1 1 d . . . . .
H2A H 0.2615 0.5535 0.9991 0.020 Uiso 1 1 calc R U . . .
H2B H 0.2903 0.7074 0.9587 0.020 Uiso 1 1 calc R U . . .
C4 C 0.5111(2) 0.49470(14) 0.81283(14) 0.0227(3) Uani 1 1 d . . . . .
H4A H 0.4595 0.4214 0.8926 0.034 Uiso 1 1 calc R U . . .
H4B H 0.6355 0.4772 0.7742 0.034 Uiso 1 1 calc R U . . .
H4C H 0.4293 0.5051 0.7596 0.034 Uiso 1 1 calc R U . . .
C12 C 0.16562(17) 0.73310(12) 0.58460(11) 0.0147(2) Uani 1 1 d . . . . .
C13 C 0.08190(19) 0.67724(13) 0.52633(13) 0.0200(3) Uani 1 1 d . . . . .
H13 H -0.0499 0.6702 0.5421 0.024 Uiso 1 1 calc R U . . .
C14 C 0.1933(2) 0.63189(13) 0.44492(13) 0.0230(3) Uani 1 1 d . . . . .
H14 H 0.1389 0.5941 0.4035 0.028 Uiso 1 1 calc R U . . .
C15 C 0.3852(2) 0.64233(13) 0.42465(13) 0.0220(3) Uani 1 1 d . . . . .
H15 H 0.4638 0.6098 0.3708 0.026 Uiso 1 1 calc R U . . .
C16 C 0.46058(19) 0.70070(13) 0.48380(12) 0.0175(3) Uani 1 1 d . . . . .
H16 H 0.5922 0.7091 0.4689 0.021 Uiso 1 1 calc R U . . .
C17 C 0.05622(17) 0.78838(13) 0.67174(12) 0.0158(2) Uani 1 1 d . . . . .
H17A H 0.0249 0.8775 0.6244 0.019 Uiso 1 1 calc R U . . .
H17B H -0.0617 0.7331 0.7219 0.019 Uiso 1 1 calc R U . . .
C22 C 0.28578(18) 0.96058(12) 0.80619(11) 0.0158(2) Uani 1 1 d . . . . .
C23 C 0.2706(2) 1.03576(13) 0.87330(13) 0.0226(3) Uani 1 1 d . . . . .
H23 H 0.1518 1.0473 0.9179 0.027 Uiso 1 1 calc R U . . .
C24 C 0.4312(2) 1.09340(14) 0.87404(14) 0.0264(3) Uani 1 1 d . . . . .
H24 H 0.4239 1.1459 0.9186 0.032 Uiso 1 1 calc R U . . .
C25 C 0.6029(2) 1.07405(14) 0.80926(13) 0.0242(3) Uani 1 1 d . . . . .
H25 H 0.7150 1.1107 0.8108 0.029 Uiso 1 1 calc R U . . .
C26 C 0.60823(19) 1.00057(13) 0.74249(12) 0.0189(3) Uani 1 1 d . . . . .
H26 H 0.7256 0.9883 0.6968 0.023 Uiso 1 1 calc R U . . .
C27 C 0.11668(18) 0.89686(13) 0.79893(12) 0.0168(2) Uani 1 1 d . . . . .
H27A H 0.0268 0.8582 0.8815 0.020 Uiso 1 1 calc R U . . .
H27B H 0.0550 0.9639 0.7428 0.020 Uiso 1 1 calc R U . . .
N1 N 0.16840(14) 0.79318(10) 0.75369(9) 0.0130(2) Uani 1 1 d . . . . .
N11 N 0.35270(15) 0.74599(10) 0.56205(10) 0.0141(2) Uani 1 1 d . . . . .
N21 N 0.45185(15) 0.94563(10) 0.74014(10) 0.0144(2) Uani 1 1 d . . . . .
B1 B 0.056(3) 0.3259(13) 0.8110(14) 0.017(3) Uani 0.30(3) 1 d D U P A 1
F1 F -0.075(3) 0.2220(14) 0.844(2) 0.047(3) Uani 0.30(3) 1 d D U P A 1
F2 F 0.127(2) 0.2909(18) 0.9119(13) 0.0237(19) Uani 0.30(3) 1 d D U P A 1
F3 F -0.026(3) 0.4447(14) 0.793(2) 0.024(2) Uani 0.30(3) 1 d D U P A 1
F4 F 0.190(3) 0.343(2) 0.7055(13) 0.036(2) Uani 0.30(3) 1 d D U P A 1
B1' B 0.0339(12) 0.3281(7) 0.8132(6) 0.0200(15) Uani 0.70(3) 1 d D U P A 2
F1' F -0.1043(9) 0.2254(6) 0.8700(6) 0.0355(8) Uani 0.70(3) 1 d D U P A 2
F2' F 0.1411(11) 0.3181(10) 0.8937(8) 0.0300(11) Uani 0.70(3) 1 d D U P A 2
F3' F -0.0528(15) 0.4432(7) 0.7853(10) 0.0301(14) Uani 0.70(3) 1 d D U P A 2
F4' F 0.1471(14) 0.3243(10) 0.7069(6) 0.0390(11) Uani 0.70(3) 1 d D U P A 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 N11 1.9782(11) . ?
Cu1 N21 1.9845(11) . ?
Cu1 N1 2.0558(10) . ?
Cu1 Cl1 2.2588(3) . ?
Cu1 S1 2.7152(4) . ?
S1 C4 1.8040(14) . ?
S1 C2 1.8141(13) . ?
C1 N1 1.4960(15) . ?
C1 C2 1.5180(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C12 N11 1.3490(16) . ?
C12 C13 1.3887(18) . ?
C12 C17 1.5065(18) . ?
C13 C14 1.386(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.3809(19) . ?
C15 H15 0.9500 . ?
C16 N11 1.3468(17) . ?
C16 H16 0.9500 . ?
C17 N1 1.4886(15) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C22 N21 1.3419(17) . ?
C22 C23 1.3900(18) . ?
C22 C27 1.5084(18) . ?
C23 C24 1.382(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(2) . ?
C25 H25 0.9500 . ?
C26 N21 1.3478(17) . ?
C26 H26 0.9500 . ?
C27 N1 1.4874(16) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
B1 F4 1.366(13) . ?
B1 F2 1.388(13) . ?
B1 F1 1.398(12) . ?
B1 F3 1.408(12) . ?
B1' F4' 1.381(6) . ?
B1' F3' 1.384(6) . ?
B1' F1' 1.387(6) . ?
B1' F2' 1.400(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Cu1 N21 164.06(4) . . ?
N11 Cu1 N1 82.43(4) . . ?
N21 Cu1 N1 83.42(4) . . ?
N11 Cu1 Cl1 96.15(3) . . ?
N21 Cu1 Cl1 97.09(3) . . ?
N1 Cu1 Cl1 173.64(3) . . ?
N11 Cu1 S1 101.67(3) . . ?
N21 Cu1 S1 84.59(3) . . ?
N1 Cu1 S1 85.93(3) . . ?
Cl1 Cu1 S1 100.430(11) . . ?
C4 S1 C2 100.94(7) . . ?
C4 S1 Cu1 107.86(5) . . ?
C2 S1 Cu1 87.37(4) . . ?
N1 C1 C2 114.03(10) . . ?
N1 C1 H1A 108.7 . . ?
C2 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
C2 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 S1 113.52(9) . . ?
C1 C2 H2A 108.9 . . ?
S1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
S1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N11 C12 C13 121.41(12) . . ?
N11 C12 C17 115.71(11) . . ?
C13 C12 C17 122.82(12) . . ?
C14 C13 C12 119.08(13) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 119.19(13) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 119.08(13) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
N11 C16 C15 121.85(13) . . ?
N11 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
N1 C17 C12 109.73(10) . . ?
N1 C17 H17A 109.7 . . ?
C12 C17 H17A 109.7 . . ?
N1 C17 H17B 109.7 . . ?
C12 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N21 C22 C23 121.49(12) . . ?
N21 C22 C27 116.51(11) . . ?
C23 C22 C27 121.94(12) . . ?
C24 C23 C22 118.89(14) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 119.49(13) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 118.75(13) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
N21 C26 C25 121.96(13) . . ?
N21 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
N1 C27 C22 111.32(10) . . ?
N1 C27 H27A 109.4 . . ?
C22 C27 H27A 109.4 . . ?
N1 C27 H27B 109.4 . . ?
C22 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 N1 C17 112.55(10) . . ?
C27 N1 C1 111.85(10) . . ?
C17 N1 C1 108.21(9) . . ?
C27 N1 Cu1 107.44(7) . . ?
C17 N1 Cu1 105.41(7) . . ?
C1 N1 Cu1 111.22(7) . . ?
C16 N11 C12 119.36(11) . . ?
C16 N11 Cu1 126.67(9) . . ?
C12 N11 Cu1 113.90(9) . . ?
C22 N21 C26 119.36(11) . . ?
C22 N21 Cu1 114.55(8) . . ?
C26 N21 Cu1 126.09(9) . . ?
F4 B1 F2 112.7(14) . . ?
F4 B1 F1 110.9(12) . . ?
F2 B1 F1 104.2(12) . . ?
F4 B1 F3 108.2(14) . . ?
F2 B1 F3 108.3(13) . . ?
F1 B1 F3 112.7(14) . . ?
F4' B1' F3' 110.0(6) . . ?
F4' B1' F1' 110.1(5) . . ?
F3' B1' F1' 107.7(6) . . ?
F4' B1' F2' 109.5(6) . . ?
F3' B1' F2' 110.2(6) . . ?
F1' B1' F2' 109.2(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 S1 -64.52(13) . . . . ?
C4 S1 C2 C1 -68.74(10) . . . . ?
Cu1 S1 C2 C1 38.95(9) . . . . ?
N11 C12 C13 C14 1.11(19) . . . . ?
C17 C12 C13 C14 178.26(12) . . . . ?
C12 C13 C14 C15 0.6(2) . . . . ?
C13 C14 C15 C16 -1.6(2) . . . . ?
C14 C15 C16 N11 1.0(2) . . . . ?
N11 C12 C17 N1 -24.37(15) . . . . ?
C13 C12 C17 N1 158.33(11) . . . . ?
N21 C22 C23 C24 -1.7(2) . . . . ?
C27 C22 C23 C24 -178.76(12) . . . . ?
C22 C23 C24 C25 -0.6(2) . . . . ?
C23 C24 C25 C26 1.9(2) . . . . ?
C24 C25 C26 N21 -1.1(2) . . . . ?
N21 C22 C27 N1 19.10(15) . . . . ?
C23 C22 C27 N1 -163.65(11) . . . . ?
C22 C27 N1 C17 -142.81(10) . . . . ?
C22 C27 N1 C1 95.11(12) . . . . ?
C22 C27 N1 Cu1 -27.21(12) . . . . ?
C12 C17 N1 C27 153.40(10) . . . . ?
C12 C17 N1 C1 -82.49(12) . . . . ?
C12 C17 N1 Cu1 36.59(11) . . . . ?
C2 C1 N1 C27 -72.10(13) . . . . ?
C2 C1 N1 C17 163.37(10) . . . . ?
C2 C1 N1 Cu1 48.04(12) . . . . ?
C15 C16 N11 C12 0.67(19) . . . . ?
C15 C16 N11 Cu1 -175.98(10) . . . . ?
C13 C12 N11 C16 -1.75(18) . . . . ?
C17 C12 N11 C16 -179.09(11) . . . . ?
C13 C12 N11 Cu1 175.32(10) . . . . ?
C17 C12 N11 Cu1 -2.03(13) . . . . ?
C23 C22 N21 C26 2.55(18) . . . . ?
C27 C22 N21 C26 179.81(11) . . . . ?
C23 C22 N21 Cu1 -177.30(10) . . . . ?
C27 C22 N21 Cu1 -0.04(14) . . . . ?
C25 C26 N21 C22 -1.17(19) . . . . ?
C25 C26 N21 Cu1 178.66(10) . . . . ?

_refine_diff_density_max         0.356
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.047

_shelxl_version_number           2013-2

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

data_[CuII(L1*SCH3)(Cl)](BF4)
_database_code_depnum_ccdc_archive 'CCDC 1043167'
_audit_update_record             
;
2015-01-12 deposited with the CCDC.
2015-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H21 Cl Cu N3 S, B F4'
_chemical_formula_sum            'C16 H21 B Cl Cu F4 N3 S'
_chemical_formula_weight         473.22

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'
B B 0.0090 0.0039 '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'
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'
Cl Cl 0.3639 0.7018 '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'

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

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

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

_cell_length_a                   13.4189(4)
_cell_length_b                   12.5086(3)
_cell_length_c                   12.8357(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.644(4)
_cell_angle_gamma                90
_cell_volume                     1925.71(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    5328
_cell_measurement_theta_min      3.66
_cell_measurement_theta_max      71.83

_exptl_crystal_description       'small plate'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    4.297
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_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_reflns_number            13585
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.685
_diffrn_reflns_theta_max         71.465
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3754
_reflns_number_gt                3206
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0474P)²+1.2303P]
 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         3754
_refine_ls_number_parameters     294
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.87847(3) 0.04902(3) 0.52332(3) 0.02448(12) Uani 1 1 d D . . . .
Cl1 Cl 0.99244(5) 0.15497(5) 0.48099(6) 0.02886(15) Uani 1 1 d . . . . .
C1 C 0.6774(2) 0.0058(2) 0.5544(3) 0.0260(7) Uani 0.860(5) 1 d D U P A 1
H1A H 0.6375 -0.0422 0.5845 0.031 Uiso 0.860(5) 1 calc R U P A 1
H1B H 0.6260 0.0218 0.4720 0.031 Uiso 0.860(5) 1 calc R U P A 1
C2 C 0.7036(2) 0.1096(2) 0.6231(3) 0.0273(7) Uani 0.860(5) 1 d D U P A 1
H2 H 0.7555 0.0921 0.7060 0.033 Uiso 0.860(5) 1 calc R U P A 1
C3 C 0.5968(3) 0.1547(4) 0.6211(4) 0.0307(10) Uani 0.860(5) 1 d D U P A 1
H3A H 0.5412 0.1659 0.5402 0.046 Uiso 0.860(5) 1 calc R U P A 1
H3B H 0.6132 0.2229 0.6630 0.046 Uiso 0.860(5) 1 calc R U P A 1
H3C H 0.5675 0.1041 0.6589 0.046 Uiso 0.860(5) 1 calc R U P A 1
S1 S 0.7739(2) 0.2058(2) 0.5722(2) 0.0260(4) Uani 0.860(5) 1 d D U P A 1
C4 C 0.6661(3) 0.2467(4) 0.4320(4) 0.0347(9) Uani 0.860(5) 1 d D U P A 1
H4A H 0.6355 0.1837 0.3826 0.052 Uiso 0.860(5) 1 calc R U P A 1
H4B H 0.6977 0.2955 0.3949 0.052 Uiso 0.860(5) 1 calc R U P A 1
H4C H 0.6066 0.2832 0.4425 0.052 Uiso 0.860(5) 1 calc R U P A 1
C1' C 0.7210(15) 0.0025(13) 0.6206(17) 0.025(3) Uani 0.140(5) 1 d D U P A 2
H1'1 H 0.7763 0.0264 0.6988 0.030 Uiso 0.140(5) 1 calc R U P A 2
H1'2 H 0.6670 -0.0458 0.6297 0.030 Uiso 0.140(5) 1 calc R U P A 2
C2' C 0.6619(13) 0.0970(13) 0.5458(17) 0.026(3) Uani 0.140(5) 1 d D U P A 2
H2' H 0.6210 0.0719 0.4633 0.032 Uiso 0.140(5) 1 calc R U P A 2
C3' C 0.5759(18) 0.140(2) 0.583(2) 0.028(5) Uani 0.140(5) 1 d D U P A 2
H3'1 H 0.5258 0.0824 0.5812 0.042 Uiso 0.140(5) 1 calc R U P A 2
H3'2 H 0.5325 0.1974 0.5301 0.042 Uiso 0.140(5) 1 calc R U P A 2
H3'3 H 0.6145 0.1687 0.6628 0.042 Uiso 0.140(5) 1 calc R U P A 2
S1' S 0.7600(14) 0.2009(14) 0.5517(16) 0.034(3) Uani 0.140(5) 1 d D U P A 2
C4' C 0.696(2) 0.264(2) 0.413(2) 0.038(6) Uani 0.140(5) 1 d D U P A 2
H4'1 H 0.6428 0.2145 0.3558 0.057 Uiso 0.140(5) 1 calc R U P A 2
H4'2 H 0.7539 0.2826 0.3886 0.057 Uiso 0.140(5) 1 calc R U P A 2
H4'3 H 0.6577 0.3285 0.4175 0.057 Uiso 0.140(5) 1 calc R U P A 2
C12 C 0.9452(2) -0.0407(2) 0.7481(2) 0.0298(5) Uani 1 1 d . . . . .
C13 C 1.0039(3) -0.0606(2) 0.8664(3) 0.0370(6) Uani 1 1 d . . . . .
H13 H 0.9822 -0.1170 0.9015 0.044 Uiso 1 1 calc R U . . .
C14 C 1.0952(2) 0.0033(2) 0.9328(3) 0.0384(6) Uani 1 1 d . . . . .
H14 H 1.1378 -0.0097 1.0138 0.046 Uiso 1 1 calc R U . . .
C15 C 1.1235(2) 0.0859(2) 0.8799(3) 0.0355(6) Uani 1 1 d . . . . .
H15 H 1.1840 0.1320 0.9244 0.043 Uiso 1 1 calc R U . . .
C16 C 1.0624(2) 0.1004(2) 0.7613(2) 0.0310(6) Uani 1 1 d . . . . .
H16 H 1.0827 0.1565 0.7247 0.037 Uiso 1 1 calc R U . . .
C17 C 0.8472(2) -0.1079(2) 0.6697(2) 0.0328(6) Uani 1 1 d . . . . .
H17A H 0.8745 -0.1764 0.6536 0.039 Uiso 1 1 calc R U . . .
H17B H 0.8011 -0.1242 0.7100 0.039 Uiso 1 1 calc R U . . .
C22 C 0.7071(2) -0.0726(2) 0.3483(2) 0.0264(5) Uani 1 1 d . . . . .
C23 C 0.6285(2) -0.1091(2) 0.2406(3) 0.0340(6) Uani 1 1 d . . . . .
H23 H 0.5853 -0.1709 0.2351 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6140(2) -0.0543(2) 0.1417(3) 0.0358(6) Uani 1 1 d . . . . .
H24 H 0.5615 -0.0784 0.0669 0.043 Uiso 1 1 calc R U . . .
C25 C 0.6770(2) 0.0364(2) 0.1529(3) 0.0337(6) Uani 1 1 d . . . . .
H25 H 0.6671 0.0761 0.0859 0.040 Uiso 1 1 calc R U . . .
C26 C 0.7546(2) 0.0687(2) 0.2625(2) 0.0296(5) Uani 1 1 d . . . . .
H26 H 0.7981 0.1307 0.2698 0.036 Uiso 1 1 calc R U . . .
C27 C 0.7323(2) -0.13019(19) 0.4598(2) 0.0268(5) Uani 1 1 d . . . . .
H27A H 0.6635 -0.1634 0.4551 0.032 Uiso 1 1 calc R U . . .
H27B H 0.7874 -0.1876 0.4725 0.032 Uiso 1 1 calc R U . . .
N1 N 0.77773(17) -0.05344(16) 0.5584(2) 0.0266(4) Uani 1 1 d D . . . .
N11 N 0.97459(17) 0.03779(17) 0.69552(19) 0.0268(4) Uani 1 1 d . . . . .
N21 N 0.76983(16) 0.01466(17) 0.35889(19) 0.0250(4) Uani 1 1 d . . . . .
B1 B 0.3769(3) 0.0976(3) 0.1742(3) 0.0320(6) Uani 1 1 d . . . . .
F1 F 0.27591(14) 0.14315(15) 0.15891(15) 0.0415(4) Uani 1 1 d . . . . .
F2 F 0.45173(15) 0.09882(17) 0.29113(16) 0.0539(5) Uani 1 1 d . . . . .
F3 F 0.41877(16) 0.15696(15) 0.11172(18) 0.0495(5) Uani 1 1 d . . . . .
F4 F 0.35861(17) -0.00611(15) 0.13318(19) 0.0573(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N21 2.001(2) . ?
Cu1 N11 2.003(2) . ?
Cu1 N1 2.054(2) . ?
Cu1 Cl1 2.2662(7) . ?
Cu1 S1' 2.61(2) . ?
Cu1 S1 2.645(3) . ?
C1 N1 1.518(3) . ?
C1 C2 1.519(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.529(4) . ?
C2 S1 1.822(4) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
S1 C4 1.805(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C1' N1 1.501(16) . ?
C1' C2' 1.504(16) . ?
C1' H1'1 0.9900 . ?
C1' H1'2 0.9900 . ?
C2' C3' 1.536(17) . ?
C2' S1' 1.827(16) . ?
C2' H2' 1.0000 . ?
C3' H3'1 0.9800 . ?
C3' H3'2 0.9800 . ?
C3' H3'3 0.9800 . ?
S1' C4' 1.777(17) . ?
C4' H4'1 0.9800 . ?
C4' H4'2 0.9800 . ?
C4' H4'3 0.9800 . ?
C12 N11 1.346(3) . ?
C12 C13 1.384(4) . ?
C12 C17 1.504(4) . ?
C13 C14 1.390(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(4) . ?
C15 H15 0.9500 . ?
C16 N11 1.350(3) . ?
C16 H16 0.9500 . ?
C17 N1 1.477(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C22 N21 1.347(3) . ?
C22 C23 1.387(4) . ?
C22 C27 1.499(4) . ?
C23 C24 1.378(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(4) . ?
C25 H25 0.9500 . ?
C26 N21 1.342(3) . ?
C26 H26 0.9500 . ?
C27 N1 1.484(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
B1 F4 1.380(4) . ?
B1 F2 1.382(4) . ?
B1 F3 1.383(4) . ?
B1 F1 1.400(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
N21 Cu1 N11 162.32(9) . . ?
N21 Cu1 N1 81.80(9) . . ?
N11 Cu1 N1 82.86(9) . . ?
N21 Cu1 Cl1 97.09(6) . . ?
N11 Cu1 Cl1 97.80(7) . . ?
N1 Cu1 Cl1 177.11(6) . . ?
N21 Cu1 S1' 95.9(4) . . ?
N11 Cu1 S1' 91.6(4) . . ?
N1 Cu1 S1' 85.5(4) . . ?
Cl1 Cu1 S1' 97.3(4) . . ?
N21 Cu1 S1 101.32(8) . . ?
N11 Cu1 S1 86.43(8) . . ?
N1 Cu1 S1 86.52(8) . . ?
Cl1 Cu1 S1 96.32(6) . . ?
N1 C1 C2 115.3(2) . . ?
N1 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 C3 109.5(3) . . ?
C1 C2 S1 112.2(2) . . ?
C3 C2 S1 112.5(3) . . ?
C1 C2 H2 107.4 . . ?
C3 C2 H2 107.4 . . ?
S1 C2 H2 107.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 S1 C2 103.4(2) . . ?
C4 S1 Cu1 104.31(19) . . ?
C2 S1 Cu1 90.62(14) . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C1' C2' 106.0(13) . . ?
N1 C1' H1'1 110.5 . . ?
C2' C1' H1'1 110.5 . . ?
N1 C1' H1'2 110.5 . . ?
C2' C1' H1'2 110.5 . . ?
H1'1 C1' H1'2 108.7 . . ?
C1' C2' C3' 109.4(15) . . ?
C1' C2' S1' 111.6(12) . . ?
C3' C2' S1' 111.4(15) . . ?
C1' C2' H2' 108.1 . . ?
C3' C2' H2' 108.1 . . ?
S1' C2' H2' 108.1 . . ?
C2' C3' H3'1 109.5 . . ?
C2' C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C2' C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
C4' S1' C2' 105.1(13) . . ?
C4' S1' Cu1 103.3(14) . . ?
C2' S1' Cu1 87.0(8) . . ?
S1' C4' H4'1 109.5 . . ?
S1' C4' H4'2 109.5 . . ?
H4'1 C4' H4'2 109.5 . . ?
S1' C4' H4'3 109.5 . . ?
H4'1 C4' H4'3 109.5 . . ?
H4'2 C4' H4'3 109.5 . . ?
N11 C12 C13 122.1(3) . . ?
N11 C12 C17 115.9(2) . . ?
C13 C12 C17 122.0(3) . . ?
C12 C13 C14 118.7(3) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 118.9(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
N11 C16 C15 122.3(3) . . ?
N11 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
N1 C17 C12 111.9(2) . . ?
N1 C17 H17A 109.2 . . ?
C12 C17 H17A 109.2 . . ?
N1 C17 H17B 109.2 . . ?
C12 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N21 C22 C23 122.0(2) . . ?
N21 C22 C27 115.4(2) . . ?
C23 C22 C27 122.5(2) . . ?
C24 C23 C22 118.9(3) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 119.1(3) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C26 119.4(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
N21 C26 C25 121.6(2) . . ?
N21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
N1 C27 C22 109.5(2) . . ?
N1 C27 H27A 109.8 . . ?
C22 C27 H27A 109.8 . . ?
N1 C27 H27B 109.8 . . ?
C22 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
C17 N1 C27 111.5(2) . . ?
C17 N1 C1' 87.2(7) . . ?
C27 N1 C1' 130.0(8) . . ?
C17 N1 C1 115.0(2) . . ?
C27 N1 C1 105.6(2) . . ?
C17 N1 Cu1 107.94(15) . . ?
C27 N1 Cu1 106.00(15) . . ?
C1' N1 Cu1 111.5(7) . . ?
C1 N1 Cu1 110.43(16) . . ?
C12 N11 C16 118.6(2) . . ?
C12 N11 Cu1 114.58(17) . . ?
C16 N11 Cu1 126.81(19) . . ?
C26 N21 C22 119.0(2) . . ?
C26 N21 Cu1 126.98(18) . . ?
C22 N21 Cu1 114.03(17) . . ?
F4 B1 F2 110.0(2) . . ?
F4 B1 F3 109.4(3) . . ?
F2 B1 F3 109.7(2) . . ?
F4 B1 F1 109.5(2) . . ?
F2 B1 F1 109.5(3) . . ?
F3 B1 F1 108.6(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
N1 C1 C2 C3 -174.5(3) . . . . ?
N1 C1 C2 S1 59.8(3) . . . . ?
C1 C2 S1 C4 70.7(3) . . . . ?
C3 C2 S1 C4 -53.3(3) . . . . ?
C1 C2 S1 Cu1 -34.2(2) . . . . ?
C3 C2 S1 Cu1 -158.2(2) . . . . ?
N1 C1' C2' C3' 164.2(15) . . . . ?
N1 C1' C2' S1' -72.1(17) . . . . ?
C1' C2' S1' C4' 149.0(17) . . . . ?
C3' C2' S1' C4' -88(2) . . . . ?
C1' C2' S1' Cu1 46.0(13) . . . . ?
C3' C2' S1' Cu1 168.7(14) . . . . ?
N11 C12 C13 C14 0.7(4) . . . . ?
C17 C12 C13 C14 178.5(3) . . . . ?
C12 C13 C14 C15 1.3(4) . . . . ?
C13 C14 C15 C16 -2.2(4) . . . . ?
C14 C15 C16 N11 1.2(4) . . . . ?
N11 C12 C17 N1 -20.0(3) . . . . ?
C13 C12 C17 N1 162.2(2) . . . . ?
N21 C22 C23 C24 -0.2(4) . . . . ?
C27 C22 C23 C24 -176.9(2) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C23 C24 C25 C26 1.3(4) . . . . ?
C24 C25 C26 N21 -0.5(4) . . . . ?
N21 C22 C27 N1 27.9(3) . . . . ?
C23 C22 C27 N1 -155.2(2) . . . . ?
C12 C17 N1 C27 143.8(2) . . . . ?
C12 C17 N1 C1' -83.9(7) . . . . ?
C12 C17 N1 C1 -96.0(3) . . . . ?
C12 C17 N1 Cu1 27.8(3) . . . . ?
C22 C27 N1 C17 -155.4(2) . . . . ?
C22 C27 N1 C1' 99.4(8) . . . . ?
C22 C27 N1 C1 79.0(2) . . . . ?
C22 C27 N1 Cu1 -38.2(2) . . . . ?
C2' C1' N1 C17 162.6(12) . . . . ?
C2' C1' N1 C27 -81.4(13) . . . . ?
C2' C1' N1 C1 -39.6(10) . . . . ?
C2' C1' N1 Cu1 54.4(14) . . . . ?
C2 C1 N1 C17 73.7(3) . . . . ?
C2 C1 N1 C27 -162.9(2) . . . . ?
C2 C1 N1 C1' 49.1(13) . . . . ?
C2 C1 N1 Cu1 -48.8(3) . . . . ?
C13 C12 N11 C16 -1.8(4) . . . . ?
C17 C12 N11 C16 -179.7(2) . . . . ?
C13 C12 N11 Cu1 178.9(2) . . . . ?
C17 C12 N11 Cu1 1.0(3) . . . . ?
C15 C16 N11 C12 0.8(4) . . . . ?
C15 C16 N11 Cu1 -179.9(2) . . . . ?
C25 C26 N21 C22 -0.7(4) . . . . ?
C25 C26 N21 Cu1 179.45(19) . . . . ?
C23 C22 N21 C26 1.0(4) . . . . ?
C27 C22 N21 C26 178.0(2) . . . . ?
C23 C22 N21 Cu1 -179.1(2) . . . . ?
C27 C22 N21 Cu1 -2.1(3) . . . . ?

_refine_diff_density_max         0.600
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.068

_shelxl_version_number           2013-2

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

data_[CuII(L1*SCH3)(Cl)]2(CuCl4)
_database_code_depnum_ccdc_archive 'CCDC 1043168'
_audit_update_record             
;
2015-01-12 deposited with the CCDC.
2015-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C16 H21 Cl Cu N3 S), Cl4 Cu'
_chemical_formula_sum            'C32 H42 Cl6 Cu3 N6 S2'
_chemical_formula_weight         978.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   13.6254(3)
_cell_length_b                   13.2651(3)
_cell_length_c                   22.7359(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.954(2)
_cell_angle_gamma                90.00
_cell_volume                     4004.76(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9657
_cell_measurement_theta_min      1.79
_cell_measurement_theta_max      26.31

_exptl_crystal_description       lath
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1988
_exptl_absorpt_coefficient_mu    2.116
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.989
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27367
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         26.25
_reflns_number_total             8080
_reflns_number_gt                6596
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'

_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)+(0.0661P)²+10.7662P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8080
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1290
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.41558(4) 0.56717(3) 0.04715(2) 0.01906(12) Uani 1 1 d . . .
Cl1A Cl 0.39260(8) 0.40561(7) 0.01560(4) 0.0243(2) Uani 1 1 d . . .
S1A S 0.30399(8) 0.57398(8) 0.12928(5) 0.0255(2) Uani 1 1 d . . .
C1A C 0.3720(3) 0.7603(3) 0.10009(17) 0.0227(8) Uani 1 1 d . . .
H1A1 H 0.3068 0.7688 0.0708 0.027 Uiso 1 1 calc R . .
H1A2 H 0.3958 0.8282 0.1150 0.027 Uiso 1 1 calc R . .
C2A C 0.3548(3) 0.6980(3) 0.15313(18) 0.0252(9) Uani 1 1 d . . .
H2A H 0.4220 0.6875 0.1810 0.030 Uiso 1 1 calc R . .
C3A C 0.2898(4) 0.7568(3) 0.1881(2) 0.0332(10) Uani 1 1 d . . .
H3A1 H 0.3243 0.8193 0.2037 0.050 Uiso 1 1 calc R . .
H3A2 H 0.2785 0.7158 0.2218 0.050 Uiso 1 1 calc R . .
H3A3 H 0.2249 0.7730 0.1611 0.050 Uiso 1 1 calc R . .
C4A C 0.1746(3) 0.5982(4) 0.0935(2) 0.0360(10) Uani 1 1 d . . .
H4A1 H 0.1368 0.6135 0.1244 0.054 Uiso 1 1 calc R . .
H4A2 H 0.1456 0.5386 0.0706 0.054 Uiso 1 1 calc R . .
H4A3 H 0.1708 0.6558 0.0661 0.054 Uiso 1 1 calc R . .
C12A C 0.3461(3) 0.7244(3) -0.03561(17) 0.0235(8) Uani 1 1 d . . .
C13A C 0.2947(3) 0.7744(4) -0.08632(18) 0.0307(10) Uani 1 1 d . . .
H13A H 0.3110 0.8422 -0.0938 0.037 Uiso 1 1 calc R . .
C14A C 0.2188(3) 0.7240(4) -0.12626(19) 0.0353(11) Uani 1 1 d . . .
H14A H 0.1829 0.7569 -0.1617 0.042 Uiso 1 1 calc R . .
C15A C 0.1959(3) 0.6270(4) -0.11459(19) 0.0339(11) Uani 1 1 d . . .
H15A H 0.1434 0.5922 -0.1415 0.041 Uiso 1 1 calc R . .
C16A C 0.2497(3) 0.5804(4) -0.06341(19) 0.0297(10) Uani 1 1 d . . .
H16A H 0.2335 0.5129 -0.0551 0.036 Uiso 1 1 calc R . .
C17A C 0.4336(3) 0.7692(3) 0.00875(17) 0.0238(8) Uani 1 1 d . . .
H17A H 0.4958 0.7617 -0.0065 0.029 Uiso 1 1 calc R . .
H17B H 0.4218 0.8419 0.0139 0.029 Uiso 1 1 calc R . .
C22A C 0.5821(3) 0.6261(3) 0.13796(16) 0.0181(8) Uani 1 1 d . . .
C23A C 0.6630(3) 0.6220(3) 0.18810(18) 0.0239(8) Uani 1 1 d . . .
H23A H 0.6972 0.6818 0.2040 0.029 Uiso 1 1 calc R . .
C24A C 0.6922(3) 0.5296(3) 0.21403(18) 0.0248(9) Uani 1 1 d . . .
H24A H 0.7478 0.5251 0.2477 0.030 Uiso 1 1 calc R . .
C25A C 0.6404(3) 0.4437(3) 0.19101(18) 0.0239(8) Uani 1 1 d . . .
H25A H 0.6599 0.3797 0.2086 0.029 Uiso 1 1 calc R . .
C26A C 0.5600(3) 0.4522(3) 0.14211(17) 0.0191(8) Uani 1 1 d . . .
H26A H 0.5235 0.3933 0.1266 0.023 Uiso 1 1 calc R . .
C27A C 0.5507(3) 0.7224(3) 0.10446(17) 0.0208(8) Uani 1 1 d . . .
H27A H 0.5560 0.7786 0.1337 0.025 Uiso 1 1 calc R . .
H27B H 0.5969 0.7369 0.0775 0.025 Uiso 1 1 calc R . .
N1A N 0.4458(2) 0.7163(2) 0.06804(14) 0.0194(7) Uani 1 1 d . . .
N11A N 0.3246(2) 0.6281(3) -0.02471(14) 0.0230(7) Uani 1 1 d . . .
N21A N 0.5317(2) 0.5423(2) 0.11577(14) 0.0179(6) Uani 1 1 d . . .
Cu2 Cu 0.57736(3) 0.36807(4) 0.52954(2) 0.01943(13) Uani 1 1 d . . .
Cl1B Cl 0.41316(7) 0.33622(9) 0.49034(5) 0.0306(2) Uani 1 1 d . . .
S1B S 0.63882(8) 0.19679(8) 0.58390(5) 0.0293(2) Uani 1 1 d . . .
C1B C 0.7904(3) 0.3249(3) 0.58377(18) 0.0221(8) Uani 1 1 d . . .
H1B1 H 0.8582 0.3498 0.6035 0.027 Uiso 1 1 calc R . .
H1B2 H 0.7973 0.2818 0.5494 0.027 Uiso 1 1 calc R . .
C2B C 0.7492(3) 0.2619(3) 0.62855(18) 0.0236(8) Uani 1 1 d . . .
H2B H 0.7269 0.3079 0.6579 0.028 Uiso 1 1 calc R . .
C3B C 0.8279(3) 0.1896(3) 0.6632(2) 0.0298(9) Uani 1 1 d . . .
H3B1 H 0.8515 0.1454 0.6347 0.045 Uiso 1 1 calc R . .
H3B2 H 0.7980 0.1487 0.6906 0.045 Uiso 1 1 calc R . .
H3B3 H 0.8848 0.2281 0.6866 0.045 Uiso 1 1 calc R . .
C4B C 0.5691(4) 0.1697(5) 0.6402(3) 0.0486(14) Uani 1 1 d . . .
H4B1 H 0.6070 0.1219 0.6695 0.073 Uiso 1 1 calc R . .
H4B2 H 0.5039 0.1402 0.6209 0.073 Uiso 1 1 calc R . .
H4B3 H 0.5582 0.2321 0.6608 0.073 Uiso 1 1 calc R . .
C12B C 0.6401(3) 0.4752(3) 0.63865(17) 0.0207(8) Uani 1 1 d . . .
C13B C 0.6431(3) 0.5100(3) 0.69698(18) 0.0262(9) Uani 1 1 d . . .
H13B H 0.7028 0.5389 0.7207 0.031 Uiso 1 1 calc R . .
C14B C 0.5578(3) 0.5013(4) 0.71930(19) 0.0308(10) Uani 1 1 d . . .
H14B H 0.5573 0.5252 0.7586 0.037 Uiso 1 1 calc R . .
C15B C 0.4725(3) 0.4573(4) 0.68393(19) 0.0298(10) Uani 1 1 d . . .
H15B H 0.4128 0.4514 0.6986 0.036 Uiso 1 1 calc R . .
C16B C 0.4753(3) 0.4225(3) 0.62753(19) 0.0255(9) Uani 1 1 d . . .
H16B H 0.4171 0.3911 0.6038 0.031 Uiso 1 1 calc R . .
C17B C 0.7278(3) 0.4883(3) 0.60919(17) 0.0222(8) Uani 1 1 d . . .
H17C H 0.7262 0.5570 0.5919 0.027 Uiso 1 1 calc R . .
H17D H 0.7916 0.4808 0.6399 0.027 Uiso 1 1 calc R . .
C22B C 0.7089(3) 0.3957(3) 0.45177(18) 0.0241(8) Uani 1 1 d . . .
C23B C 0.7502(3) 0.3920(3) 0.40089(18) 0.0295(10) Uani 1 1 d . . .
H23B H 0.8117 0.4253 0.4003 0.035 Uiso 1 1 calc R . .
C24B C 0.6986(4) 0.3381(4) 0.3513(2) 0.0383(12) Uani 1 1 d . . .
H24B H 0.7245 0.3353 0.3159 0.046 Uiso 1 1 calc R . .
C25B C 0.6106(4) 0.2888(4) 0.3528(2) 0.0401(12) Uani 1 1 d . . .
H25B H 0.5760 0.2504 0.3193 0.048 Uiso 1 1 calc R . .
C26B C 0.5735(4) 0.2965(4) 0.4047(2) 0.0352(11) Uani 1 1 d . . .
H26B H 0.5123 0.2633 0.4063 0.042 Uiso 1 1 calc R . .
C27B C 0.7558(3) 0.4554(3) 0.50688(17) 0.0220(8) Uani 1 1 d . . .
H27C H 0.8301 0.4531 0.5133 0.026 Uiso 1 1 calc R . .
H27D H 0.7342 0.5267 0.5013 0.026 Uiso 1 1 calc R . .
N1B N 0.7244(2) 0.4125(2) 0.56059(14) 0.0191(7) Uani 1 1 d . . .
N11B N 0.5576(2) 0.4316(2) 0.60501(14) 0.0193(7) Uani 1 1 d . . .
N21B N 0.6220(3) 0.3501(3) 0.45303(15) 0.0260(8) Uani 1 1 d . . .
Cu3 Cu 0.97817(4) 0.53087(4) 0.29905(2) 0.02541(14) Uani 1 1 d . . .
Cl2 Cl 0.93087(9) 0.37409(8) 0.26606(5) 0.0348(3) Uani 1 1 d . . .
Cl3 Cl 1.09395(9) 0.56293(10) 0.24440(5) 0.0388(3) Uani 1 1 d . . .
Cl4 Cl 0.99067(8) 0.50565(8) 0.39993(5) 0.0307(2) Uani 1 1 d . . .
Cl5 Cl 0.90288(9) 0.68171(8) 0.29187(5) 0.0320(2) 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 N21A 1.985(3) . ?
Cu1 N11A 1.987(3) . ?
Cu1 N1A 2.054(3) . ?
Cu1 Cl1A 2.2594(10) . ?
Cu1 S1A 2.6608(11) . ?
S1A C4A 1.797(5) . ?
S1A C2A 1.820(4) . ?
C1A N1A 1.487(5) . ?
C1A C2A 1.523(6) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C3A 1.529(5) . ?
C2A H2A 1.0000 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C12A N11A 1.346(6) . ?
C12A C13A 1.377(6) . ?
C12A C17A 1.501(6) . ?
C13A C14A 1.385(7) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.364(7) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.376(6) . ?
C15A H15A 0.9500 . ?
C16A N11A 1.348(5) . ?
C16A H16A 0.9500 . ?
C17A N1A 1.495(5) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C22A N21A 1.344(5) . ?
C22A C23A 1.398(5) . ?
C22A C27A 1.500(5) . ?
C23A C24A 1.380(6) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.380(6) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.380(5) . ?
C25A H25A 0.9500 . ?
C26A N21A 1.353(5) . ?
C26A H26A 0.9500 . ?
C27A N1A 1.485(5) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
Cu2 N21B 1.982(3) . ?
Cu2 N11B 1.983(3) . ?
Cu2 N1B 2.056(3) . ?
Cu2 Cl1B 2.2549(11) . ?
Cu2 S1B 2.6319(12) . ?
S1B C4B 1.793(5) . ?
S1B C2B 1.831(4) . ?
C1B N1B 1.492(5) . ?
C1B C2B 1.519(5) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C3B 1.520(6) . ?
C2B H2B 1.0000 . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C12B N11B 1.340(5) . ?
C12B C13B 1.396(5) . ?
C12B C17B 1.506(5) . ?
C13B C14B 1.373(6) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.385(6) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.371(6) . ?
C15B H15B 0.9500 . ?
C16B N11B 1.340(5) . ?
C16B H16B 0.9500 . ?
C17B N1B 1.486(5) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C22B N21B 1.335(6) . ?
C22B C23B 1.397(5) . ?
C22B C27B 1.499(6) . ?
C23B C24B 1.386(7) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.374(8) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.387(6) . ?
C25B H25B 0.9500 . ?
C26B N21B 1.350(6) . ?
C26B H26B 0.9500 . ?
C27B N1B 1.494(5) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
Cu3 Cl5 2.2378(12) . ?
Cu3 Cl2 2.2552(12) . ?
Cu3 Cl3 2.2566(12) . ?
Cu3 Cl4 2.2862(11) . ?

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
N21A Cu1 N11A 162.57(14) . . ?
N21A Cu1 N1A 84.00(13) . . ?
N11A Cu1 N1A 81.61(13) . . ?
N21A Cu1 Cl1A 96.95(10) . . ?
N11A Cu1 Cl1A 96.21(10) . . ?
N1A Cu1 Cl1A 173.26(9) . . ?
N21A Cu1 S1A 86.22(9) . . ?
N11A Cu1 S1A 102.36(10) . . ?
N1A Cu1 S1A 85.49(9) . . ?
Cl1A Cu1 S1A 101.22(4) . . ?
C4A S1A C2A 104.0(2) . . ?
C4A S1A Cu1 110.24(17) . . ?
C2A S1A Cu1 90.04(13) . . ?
N1A C1A C2A 114.6(3) . . ?
N1A C1A H1A1 108.6 . . ?
C2A C1A H1A1 108.6 . . ?
N1A C1A H1A2 108.6 . . ?
C2A C1A H1A2 108.6 . . ?
H1A1 C1A H1A2 107.6 . . ?
C1A C2A C3A 110.1(3) . . ?
C1A C2A S1A 111.8(3) . . ?
C3A C2A S1A 112.9(3) . . ?
C1A C2A H2A 107.2 . . ?
C3A C2A H2A 107.2 . . ?
S1A C2A H2A 107.2 . . ?
C2A C3A H3A1 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
S1A C4A H4A1 109.5 . . ?
S1A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
S1A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
N11A C12A C13A 121.4(4) . . ?
N11A C12A C17A 115.1(3) . . ?
C13A C12A C17A 123.4(4) . . ?
C12A C13A C14A 118.7(4) . . ?
C12A C13A H13A 120.6 . . ?
C14A C13A H13A 120.6 . . ?
C15A C14A C13A 119.9(4) . . ?
C15A C14A H14A 120.1 . . ?
C13A C14A H14A 120.1 . . ?
C14A C15A C16A 119.2(5) . . ?
C14A C15A H15A 120.4 . . ?
C16A C15A H15A 120.4 . . ?
N11A C16A C15A 121.5(5) . . ?
N11A C16A H16A 119.2 . . ?
C15A C16A H16A 119.2 . . ?
N1A C17A C12A 109.3(3) . . ?
N1A C17A H17A 109.8 . . ?
C12A C17A H17A 109.8 . . ?
N1A C17A H17B 109.8 . . ?
C12A C17A H17B 109.8 . . ?
H17A C17A H17B 108.3 . . ?
N21A C22A C23A 121.2(3) . . ?
N21A C22A C27A 116.8(3) . . ?
C23A C22A C27A 122.0(3) . . ?
C24A C23A C22A 118.8(4) . . ?
C24A C23A H23A 120.6 . . ?
C22A C23A H23A 120.6 . . ?
C25A C24A C23A 119.8(4) . . ?
C25A C24A H24A 120.1 . . ?
C23A C24A H24A 120.1 . . ?
C26A C25A C24A 119.0(4) . . ?
C26A C25A H25A 120.5 . . ?
C24A C25A H25A 120.5 . . ?
N21A C26A C25A 121.6(4) . . ?
N21A C26A H26A 119.2 . . ?
C25A C26A H26A 119.2 . . ?
N1A C27A C22A 111.5(3) . . ?
N1A C27A H27A 109.3 . . ?
C22A C27A H27A 109.3 . . ?
N1A C27A H27B 109.3 . . ?
C22A C27A H27B 109.3 . . ?
H27A C27A H27B 108.0 . . ?
C27A N1A C1A 112.2(3) . . ?
C27A N1A C17A 112.0(3) . . ?
C1A N1A C17A 107.9(3) . . ?
C27A N1A Cu1 107.4(2) . . ?
C1A N1A Cu1 111.7(2) . . ?
C17A N1A Cu1 105.5(2) . . ?
C12A N11A C16A 119.3(4) . . ?
C12A N11A Cu1 114.6(3) . . ?
C16A N11A Cu1 126.0(3) . . ?
C22A N21A C26A 119.5(3) . . ?
C22A N21A Cu1 114.1(2) . . ?
C26A N21A Cu1 126.3(3) . . ?
N21B Cu2 N11B 159.76(15) . . ?
N21B Cu2 N1B 82.45(13) . . ?
N11B Cu2 N1B 83.77(13) . . ?
N21B Cu2 Cl1B 95.92(11) . . ?
N11B Cu2 Cl1B 96.13(10) . . ?
N1B Cu2 Cl1B 173.59(10) . . ?
N21B Cu2 S1B 100.41(11) . . ?
N11B Cu2 S1B 92.93(10) . . ?
N1B Cu2 S1B 84.46(9) . . ?
Cl1B Cu2 S1B 101.94(4) . . ?
C4B S1B C2B 101.5(2) . . ?
C4B S1B Cu2 110.2(2) . . ?
C2B S1B Cu2 89.36(13) . . ?
N1B C1B C2B 112.4(3) . . ?
N1B C1B H1B1 109.1 . . ?
C2B C1B H1B1 109.1 . . ?
N1B C1B H1B2 109.1 . . ?
C2B C1B H1B2 109.1 . . ?
H1B1 C1B H1B2 107.8 . . ?
C1B C2B C3B 111.7(3) . . ?
C1B C2B S1B 105.6(3) . . ?
C3B C2B S1B 112.7(3) . . ?
C1B C2B H2B 108.9 . . ?
C3B C2B H2B 108.9 . . ?
S1B C2B H2B 108.9 . . ?
C2B C3B H3B1 109.5 . . ?
C2B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C2B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
S1B C4B H4B1 109.5 . . ?
S1B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
S1B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
N11B C12B C13B 121.8(4) . . ?
N11B C12B C17B 116.3(3) . . ?
C13B C12B C17B 121.8(4) . . ?
C14B C13B C12B 118.4(4) . . ?
C14B C13B H13B 120.8 . . ?
C12B C13B H13B 120.8 . . ?
C13B C14B C15B 119.3(4) . . ?
C13B C14B H14B 120.3 . . ?
C15B C14B H14B 120.3 . . ?
C16B C15B C14B 119.3(4) . . ?
C16B C15B H15B 120.3 . . ?
C14B C15B H15B 120.3 . . ?
N11B C16B C15B 121.9(4) . . ?
N11B C16B H16B 119.1 . . ?
C15B C16B H16B 119.1 . . ?
N1B C17B C12B 110.9(3) . . ?
N1B C17B H17C 109.5 . . ?
C12B C17B H17C 109.5 . . ?
N1B C17B H17D 109.5 . . ?
C12B C17B H17D 109.5 . . ?
H17C C17B H17D 108.0 . . ?
N21B C22B C23B 121.7(4) . . ?
N21B C22B C27B 115.8(3) . . ?
C23B C22B C27B 122.4(4) . . ?
C24B C23B C22B 117.8(4) . . ?
C24B C23B H23B 121.1 . . ?
C22B C23B H23B 121.1 . . ?
C25B C24B C23B 120.8(4) . . ?
C25B C24B H24B 119.6 . . ?
C23B C24B H24B 119.6 . . ?
C24B C25B C26B 118.2(5) . . ?
C24B C25B H25B 120.9 . . ?
C26B C25B H25B 120.9 . . ?
N21B C26B C25B 121.7(5) . . ?
N21B C26B H26B 119.2 . . ?
C25B C26B H26B 119.2 . . ?
N1B C27B C22B 109.6(3) . . ?
N1B C27B H27C 109.7 . . ?
C22B C27B H27C 109.7 . . ?
N1B C27B H27D 109.7 . . ?
C22B C27B H27D 109.7 . . ?
H27C C27B H27D 108.2 . . ?
C17B N1B C1B 110.4(3) . . ?
C17B N1B C27B 112.6(3) . . ?
C1B N1B C27B 109.0(3) . . ?
C17B N1B Cu2 108.4(2) . . ?
C1B N1B Cu2 111.2(2) . . ?
C27B N1B Cu2 105.3(2) . . ?
C16B N11B C12B 119.2(3) . . ?
C16B N11B Cu2 125.5(3) . . ?
C12B N11B Cu2 114.8(3) . . ?
C22B N21B C26B 119.7(4) . . ?
C22B N21B Cu2 114.4(3) . . ?
C26B N21B Cu2 125.9(3) . . ?
Cl5 Cu3 Cl2 135.08(5) . . ?
Cl5 Cu3 Cl3 99.03(5) . . ?
Cl2 Cu3 Cl3 100.00(5) . . ?
Cl5 Cu3 Cl4 97.69(4) . . ?
Cl2 Cu3 Cl4 98.64(4) . . ?
Cl3 Cu3 Cl4 132.53(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N21A Cu1 S1A C4A 179.5(2) . . . . ?
N11A Cu1 S1A C4A 14.8(2) . . . . ?
N1A Cu1 S1A C4A 95.2(2) . . . . ?
Cl1A Cu1 S1A C4A -84.18(18) . . . . ?
N21A Cu1 S1A C2A 74.49(16) . . . . ?
N11A Cu1 S1A C2A -90.16(17) . . . . ?
N1A Cu1 S1A C2A -9.77(16) . . . . ?
Cl1A Cu1 S1A C2A 170.84(14) . . . . ?
N1A C1A C2A C3A 172.0(3) . . . . ?
N1A C1A C2A S1A -61.6(4) . . . . ?
C4A S1A C2A C1A -74.9(3) . . . . ?
Cu1 S1A C2A C1A 36.0(3) . . . . ?
C4A S1A C2A C3A 50.0(4) . . . . ?
Cu1 S1A C2A C3A 160.9(3) . . . . ?
N11A C12A C13A C14A 0.7(6) . . . . ?
C17A C12A C13A C14A 176.1(4) . . . . ?
C12A C13A C14A C15A 0.5(6) . . . . ?
C13A C14A C15A C16A -0.8(6) . . . . ?
C14A C15A C16A N11A -0.3(6) . . . . ?
N11A C12A C17A N1A -26.2(5) . . . . ?
C13A C12A C17A N1A 158.1(4) . . . . ?
N21A C22A C23A C24A 1.5(6) . . . . ?
C27A C22A C23A C24A -175.4(4) . . . . ?
C22A C23A C24A C25A -1.2(6) . . . . ?
C23A C24A C25A C26A 0.1(6) . . . . ?
C24A C25A C26A N21A 1.0(6) . . . . ?
N21A C22A C27A N1A 22.7(5) . . . . ?
C23A C22A C27A N1A -160.3(3) . . . . ?
C22A C27A N1A C1A 96.3(4) . . . . ?
C22A C27A N1A C17A -142.2(3) . . . . ?
C22A C27A N1A Cu1 -26.7(3) . . . . ?
C2A C1A N1A C27A -71.4(4) . . . . ?
C2A C1A N1A C17A 164.7(3) . . . . ?
C2A C1A N1A Cu1 49.3(4) . . . . ?
C12A C17A N1A C27A 155.0(3) . . . . ?
C12A C17A N1A C1A -81.0(4) . . . . ?
C12A C17A N1A Cu1 38.4(3) . . . . ?
N21A Cu1 N1A C27A 19.2(2) . . . . ?
N11A Cu1 N1A C27A -150.9(2) . . . . ?
S1A Cu1 N1A C27A 105.9(2) . . . . ?
N21A Cu1 N1A C1A -104.1(2) . . . . ?
N11A Cu1 N1A C1A 85.7(2) . . . . ?
S1A Cu1 N1A C1A -17.5(2) . . . . ?
N21A Cu1 N1A C17A 138.9(2) . . . . ?
N11A Cu1 N1A C17A -31.2(2) . . . . ?
S1A Cu1 N1A C17A -134.4(2) . . . . ?
C13A C12A N11A C16A -1.7(6) . . . . ?
C17A C12A N11A C16A -177.5(3) . . . . ?
C13A C12A N11A Cu1 175.0(3) . . . . ?
C17A C12A N11A Cu1 -0.8(4) . . . . ?
C15A C16A N11A C12A 1.5(6) . . . . ?
C15A C16A N11A Cu1 -174.8(3) . . . . ?
N21A Cu1 N11A C12A -15.9(6) . . . . ?
N1A Cu1 N11A C12A 18.8(3) . . . . ?
Cl1A Cu1 N11A C12A -154.7(3) . . . . ?
S1A Cu1 N11A C12A 102.3(3) . . . . ?
N21A Cu1 N11A C16A 160.6(4) . . . . ?
N1A Cu1 N11A C16A -164.7(3) . . . . ?
Cl1A Cu1 N11A C16A 21.7(3) . . . . ?
S1A Cu1 N11A C16A -81.2(3) . . . . ?
C23A C22A N21A C26A -0.5(5) . . . . ?
C27A C22A N21A C26A 176.5(3) . . . . ?
C23A C22A N21A Cu1 177.0(3) . . . . ?
C27A C22A N21A Cu1 -6.0(4) . . . . ?
C25A C26A N21A C22A -0.8(5) . . . . ?
C25A C26A N21A Cu1 -177.9(3) . . . . ?
N11A Cu1 N21A C22A 26.6(6) . . . . ?
N1A Cu1 N21A C22A -7.9(3) . . . . ?
Cl1A Cu1 N21A C22A 165.4(2) . . . . ?
S1A Cu1 N21A C22A -93.8(2) . . . . ?
N11A Cu1 N21A C26A -156.1(4) . . . . ?
N1A Cu1 N21A C26A 169.4(3) . . . . ?
Cl1A Cu1 N21A C26A -17.3(3) . . . . ?
S1A Cu1 N21A C26A 83.5(3) . . . . ?
N21B Cu2 S1B C4B -158.0(2) . . . . ?
N11B Cu2 S1B C4B 37.3(2) . . . . ?
N1B Cu2 S1B C4B 120.7(2) . . . . ?
Cl1B Cu2 S1B C4B -59.6(2) . . . . ?
N21B Cu2 S1B C2B 99.94(17) . . . . ?
N11B Cu2 S1B C2B -64.76(16) . . . . ?
N1B Cu2 S1B C2B 18.69(16) . . . . ?
Cl1B Cu2 S1B C2B -161.66(13) . . . . ?
N1B C1B C2B C3B -165.8(3) . . . . ?
N1B C1B C2B S1B 71.3(4) . . . . ?
C4B S1B C2B C1B -157.2(3) . . . . ?
Cu2 S1B C2B C1B -46.7(3) . . . . ?
C4B S1B C2B C3B 80.5(4) . . . . ?
Cu2 S1B C2B C3B -169.0(3) . . . . ?
N11B C12B C13B C14B -1.9(6) . . . . ?
C17B C12B C13B C14B 175.7(4) . . . . ?
C12B C13B C14B C15B 1.0(7) . . . . ?
C13B C14B C15B C16B 0.6(7) . . . . ?
C14B C15B C16B N11B -1.3(7) . . . . ?
N11B C12B C17B N1B -25.3(5) . . . . ?
C13B C12B C17B N1B 157.0(4) . . . . ?
N21B C22B C23B C24B -0.7(6) . . . . ?
C27B C22B C23B C24B -177.3(4) . . . . ?
C22B C23B C24B C25B -1.0(7) . . . . ?
C23B C24B C25B C26B 1.6(7) . . . . ?
C24B C25B C26B N21B -0.5(7) . . . . ?
N21B C22B C27B N1B 27.3(5) . . . . ?
C23B C22B C27B N1B -156.0(4) . . . . ?
C12B C17B N1B C1B -96.9(4) . . . . ?
C12B C17B N1B C27B 141.2(3) . . . . ?
C12B C17B N1B Cu2 25.1(4) . . . . ?
C2B C1B N1B C17B 69.4(4) . . . . ?
C2B C1B N1B C27B -166.5(3) . . . . ?
C2B C1B N1B Cu2 -50.9(4) . . . . ?
C22B C27B N1B C17B -154.7(3) . . . . ?
C22B C27B N1B C1B 82.5(4) . . . . ?
C22B C27B N1B Cu2 -36.8(3) . . . . ?
N21B Cu2 N1B C17B 149.5(3) . . . . ?
N11B Cu2 N1B C17B -15.7(2) . . . . ?
S1B Cu2 N1B C17B -109.2(2) . . . . ?
N21B Cu2 N1B C1B -89.1(2) . . . . ?
N11B Cu2 N1B C1B 105.8(2) . . . . ?
S1B Cu2 N1B C1B 12.2(2) . . . . ?
N21B Cu2 N1B C27B 28.8(2) . . . . ?
N11B Cu2 N1B C27B -136.3(2) . . . . ?
S1B Cu2 N1B C27B 130.1(2) . . . . ?
C15B C16B N11B C12B 0.5(6) . . . . ?
C15B C16B N11B Cu2 171.0(3) . . . . ?
C13B C12B N11B C16B 1.2(6) . . . . ?
C17B C12B N11B C16B -176.6(4) . . . . ?
C13B C12B N11B Cu2 -170.3(3) . . . . ?
C17B C12B N11B Cu2 11.9(4) . . . . ?
N21B Cu2 N11B C16B 144.3(4) . . . . ?
N1B Cu2 N11B C16B -168.4(3) . . . . ?
Cl1B Cu2 N11B C16B 18.1(3) . . . . ?
S1B Cu2 N11B C16B -84.3(3) . . . . ?
N21B Cu2 N11B C12B -44.8(5) . . . . ?
N1B Cu2 N11B C12B 2.5(3) . . . . ?
Cl1B Cu2 N11B C12B -171.1(3) . . . . ?
S1B Cu2 N11B C12B 86.6(3) . . . . ?
C23B C22B N21B C26B 1.8(6) . . . . ?
C27B C22B N21B C26B 178.6(4) . . . . ?
C23B C22B N21B Cu2 -178.9(3) . . . . ?
C27B C22B N21B Cu2 -2.2(5) . . . . ?
C25B C26B N21B C22B -1.2(7) . . . . ?
C25B C26B N21B Cu2 179.7(4) . . . . ?
N11B Cu2 N21B C22B 31.7(6) . . . . ?
N1B Cu2 N21B C22B -15.8(3) . . . . ?
Cl1B Cu2 N21B C22B 157.9(3) . . . . ?
S1B Cu2 N21B C22B -98.7(3) . . . . ?
N11B Cu2 N21B C26B -149.2(4) . . . . ?
N1B Cu2 N21B C26B 163.4(4) . . . . ?
Cl1B Cu2 N21B C26B -22.9(4) . . . . ?
S1B Cu2 N21B C26B 80.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.25
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.624
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.124

####################################################################### 
# 
# 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_[CuII(L2SCH3)(Cl)](BF4)
_database_code_depnum_ccdc_archive 'CCDC 1043169'
_audit_update_record             
;
2015-01-12 deposited with the CCDC.
2015-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H21 Cl Cu N3 S, B F4'
_chemical_formula_sum            'C16 H21 B Cl Cu F4 N3 S'
_chemical_formula_weight         473.22

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'
B B 0.0090 0.0039 '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'
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'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

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

_cell_length_a                   13.0671(3)
_cell_length_b                   20.2293(5)
_cell_length_c                   7.40187(15)
_cell_angle_alpha                90
_cell_angle_beta                 101.660(2)
_cell_angle_gamma                90
_cell_volume                     1916.22(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    5098
_cell_measurement_theta_min      6.91
_cell_measurement_theta_max      72.03

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    4.318
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_T_max  0.549
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_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_reflns_number            6657
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         6.920
_diffrn_reflns_theta_max         71.888
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             1913
_reflns_number_gt                1791
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0465P)²+1.8173P]
 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         1913
_refine_ls_number_parameters     246
_refine_ls_number_restraints     268
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0879
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.15038(3) -0.01109(6) 0.06077(6) 0.0270(3) Uani 0.5 1 d . U P A -1
Cl1 Cl 0.04229(6) -0.0090(2) -0.21894(10) 0.0313(7) Uani 0.5 1 d . U P A -1
S3 S 0.34282(6) -0.0085(3) -0.02829(11) 0.0334(8) Uani 0.5 1 d . U P A -1
C1 C 0.3422(3) -0.01797(17) 0.3463(5) 0.0362(10) Uani 0.5 1 d . U P A -1
H1A H 0.3554 -0.0657 0.3315 0.043 Uiso 0.5 1 calc R U P A -1
H1B H 0.3783 -0.0050 0.4720 0.043 Uiso 0.5 1 calc R U P A -1
C2 C 0.3896(3) 0.01994(18) 0.2089(5) 0.0372(9) Uani 0.5 1 d . U P A -1
H2A H 0.4665 0.0153 0.2410 0.045 Uiso 0.5 1 calc R U P A -1
H2B H 0.3726 0.0674 0.2169 0.045 Uiso 0.5 1 calc R U P A -1
C4 C 0.3983(3) -0.0901(2) -0.0144(6) 0.0414(9) Uani 0.5 1 d . U P A -1
H4A H 0.4724 -0.0878 0.0448 0.062 Uiso 0.5 1 calc R U P A -1
H4B H 0.3914 -0.1084 -0.1389 0.062 Uiso 0.5 1 calc R U P A -1
H4C H 0.3614 -0.1186 0.0584 0.062 Uiso 0.5 1 calc R U P A -1
C12 C 0.1664(7) -0.1210(4) 0.3022(11) 0.0343(15) Uani 0.5 1 d D U P A -1
C13 C 0.1604(5) -0.1835(3) 0.3728(9) 0.0466(13) Uani 0.5 1 d . U P A -1
H13 H 0.1694 -0.1901 0.5021 0.056 Uiso 0.5 1 calc R U P A -1
C14 C 0.1414(4) -0.2360(3) 0.2548(10) 0.0507(12) Uani 0.5 1 d . U P A -1
H14 H 0.1342 -0.2793 0.3007 0.061 Uiso 0.5 1 calc R U P A -1
C15 C 0.1329(5) -0.2256(4) 0.0673(12) 0.0451(14) Uani 0.5 1 d . U P A -1
H15 H 0.1222 -0.2618 -0.0161 0.054 Uiso 0.5 1 calc R U P A -1
C16 C 0.1402(4) -0.1625(4) 0.0030(8) 0.0390(10) Uani 0.5 1 d . U P A -1
C17 C 0.1850(11) -0.0627(6) 0.425(2) 0.036(2) Uani 0.5 1 d D U P A -1
H17A H 0.1186 -0.0488 0.4581 0.043 Uiso 0.5 1 calc R U P A -1
H17B H 0.2350 -0.0742 0.5394 0.043 Uiso 0.5 1 calc R U P A -1
C18 C 0.1374(4) -0.1533(2) -0.1972(6) 0.0516(11) Uani 0.5 1 d . U P A -1
H18A H 0.0664 -0.1414 -0.2600 0.077 Uiso 0.5 1 calc R U P A -1
H18B H 0.1582 -0.1945 -0.2493 0.077 Uiso 0.5 1 calc R U P A -1
H18C H 0.1858 -0.1179 -0.2142 0.077 Uiso 0.5 1 calc R U P A -1
C22 C 0.1794(7) 0.1102(4) 0.2578(12) 0.0343(15) Uani 0.5 1 d D U P A -1
C23 C 0.1760(5) 0.1770(3) 0.2998(9) 0.0491(13) Uani 0.5 1 d . U P A -1
H23 H 0.1919 0.1915 0.4244 0.059 Uiso 0.5 1 calc R U P A -1
C24 C 0.1487(6) 0.2225(4) 0.1553(12) 0.0511(17) Uani 0.5 1 d . U P A -1
H24 H 0.1445 0.2684 0.1799 0.061 Uiso 0.5 1 calc R U P A -1
C25 C 0.1284(4) 0.1993(4) -0.0215(10) 0.0492(12) Uani 0.5 1 d . U P A -1
H25 H 0.1121 0.2294 -0.1217 0.059 Uiso 0.5 1 calc R U P A -1
C26 C 0.1314(4) 0.1329(3) -0.0551(8) 0.0424(11) Uani 0.5 1 d . U P A -1
H26 H 0.1164 0.1178 -0.1792 0.051 Uiso 0.5 1 calc R U P A -1
C27 C 0.2040(11) 0.0573(7) 0.408(2) 0.035(2) Uani 0.5 1 d D U P A -1
H27A H 0.2649 0.0715 0.5024 0.042 Uiso 0.5 1 calc R U P A -1
H27B H 0.1436 0.0525 0.4690 0.042 Uiso 0.5 1 calc R U P A -1
N1 N 0.22721(19) -0.0081(5) 0.3307(4) 0.0268(15) Uani 0.5 1 d D U P A -1
N11 N 0.1547(5) -0.1101(2) 0.1188(9) 0.0299(10) Uani 0.5 1 d . U P A -1
N21 N 0.1552(4) 0.0875(2) 0.0841(8) 0.0308(11) Uani 0.5 1 d . U P A -1
B1 B 0.0042(13) 0.3328(2) 0.491(3) 0.0611(18) Uani 0.5 1 d D U P B -1
F1 F -0.0729(5) 0.3104(3) 0.3497(10) 0.105(2) Uani 0.5 1 d D U P B -1
F2 F -0.0439(6) 0.3772(4) 0.5903(13) 0.090(2) Uani 0.5 1 d D U P B -1
F3 F 0.0470(7) 0.2820(3) 0.5956(12) 0.147(3) Uani 0.5 1 d D U P B -1
F4 F 0.0779(6) 0.3654(4) 0.4201(15) 0.102(3) Uani 0.5 1 d D U P B -1


_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 N21 2.002(5) . ?
Cu1 N11 2.046(5) . ?
Cu1 N1 2.048(3) . ?
Cu1 Cl1 2.2586(8) . ?
Cu1 S3 2.7260(9) . ?
S3 C4 1.798(6) . ?
S3 C2 1.831(4) . ?
C1 N1 1.497(4) . ?
C1 C2 1.504(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C12 N11 1.353(8) . ?
C12 C13 1.377(9) . ?
C12 C17 1.477(14) . ?
C13 C14 1.366(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(10) . ?
C15 H15 0.9500 . ?
C16 N11 1.352(10) . ?
C16 C18 1.486(7) . ?
C17 N1 1.471(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 N21 1.341(9) . ?
C22 C23 1.388(9) . ?
C22 C27 1.530(14) . ?
C23 C24 1.402(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.365(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.368(9) . ?
C25 H25 0.9500 . ?
C26 N21 1.368(8) . ?
C26 H26 0.9500 . ?
C27 N1 1.496(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
B1 F3 1.338(12) . ?
B1 F4 1.359(14) . ?
B1 F1 1.375(16) . ?
B1 F2 1.387(14) . ?

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
N21 Cu1 N11 163.28(15) . . ?
N21 Cu1 N1 83.4(3) . . ?
N11 Cu1 N1 80.6(3) . . ?
N21 Cu1 Cl1 93.7(2) . . ?
N11 Cu1 Cl1 101.3(2) . . ?
N1 Cu1 Cl1 170.52(12) . . ?
N21 Cu1 S3 89.2(2) . . ?
N11 Cu1 S3 94.7(2) . . ?
N1 Cu1 S3 86.62(8) . . ?
Cl1 Cu1 S3 102.38(3) . . ?
C4 S3 C2 100.4(2) . . ?
C4 S3 Cu1 110.5(2) . . ?
C2 S3 Cu1 85.39(12) . . ?
N1 C1 C2 115.1(4) . . ?
N1 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 S3 112.7(3) . . ?
C1 C2 H2A 109.1 . . ?
S3 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
S3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
S3 C4 H4A 109.5 . . ?
S3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N11 C12 C13 121.8(7) . . ?
N11 C12 C17 117.1(8) . . ?
C13 C12 C17 121.1(8) . . ?
C14 C13 C12 119.3(6) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 119.3(6) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 119.5(6) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
N11 C16 C15 121.3(6) . . ?
N11 C16 C18 120.4(6) . . ?
C15 C16 C18 118.2(7) . . ?
N1 C17 C12 109.9(9) . . ?
N1 C17 H17A 109.7 . . ?
C12 C17 H17A 109.7 . . ?
N1 C17 H17B 109.7 . . ?
C12 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N21 C22 C23 122.4(7) . . ?
N21 C22 C27 115.5(8) . . ?
C23 C22 C27 121.9(8) . . ?
C22 C23 C24 118.9(7) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 118.3(6) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C26 120.4(6) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
N21 C26 C25 122.2(6) . . ?
N21 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
N1 C27 C22 111.7(9) . . ?
N1 C27 H27A 109.3 . . ?
C22 C27 H27A 109.3 . . ?
N1 C27 H27B 109.3 . . ?
C22 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C17 N1 C27 111.0(3) . . ?
C17 N1 C1 109.2(8) . . ?
C27 N1 C1 111.5(7) . . ?
C17 N1 Cu1 106.4(7) . . ?
C27 N1 Cu1 107.6(7) . . ?
C1 N1 Cu1 111.0(2) . . ?
C16 N11 C12 118.7(6) . . ?
C16 N11 Cu1 129.8(5) . . ?
C12 N11 Cu1 111.3(5) . . ?
C22 N21 C26 117.7(6) . . ?
C22 N21 Cu1 114.9(5) . . ?
C26 N21 Cu1 127.2(5) . . ?
F3 B1 F4 110.5(13) . . ?
F3 B1 F1 110.1(6) . . ?
F4 B1 F1 109.3(13) . . ?
F3 B1 F2 112.0(14) . . ?
F4 B1 F2 108.8(5) . . ?
F1 B1 F2 106.0(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 S3 -66.7(5) . . . . ?
C4 S3 C2 C1 -66.6(3) . . . . ?
Cu1 S3 C2 C1 43.3(3) . . . . ?
N11 C12 C13 C14 -0.4(11) . . . . ?
C17 C12 C13 C14 178.9(9) . . . . ?
C12 C13 C14 C15 2.6(9) . . . . ?
C13 C14 C15 C16 -2.2(9) . . . . ?
C14 C15 C16 N11 -0.5(9) . . . . ?
C14 C15 C16 C18 176.2(5) . . . . ?
N11 C12 C17 N1 -22.2(14) . . . . ?
C13 C12 C17 N1 158.5(8) . . . . ?
N21 C22 C23 C24 -1.6(12) . . . . ?
C27 C22 C23 C24 -177.4(9) . . . . ?
C22 C23 C24 C25 -1.1(11) . . . . ?
C23 C24 C25 C26 2.1(10) . . . . ?
C24 C25 C26 N21 -0.5(9) . . . . ?
N21 C22 C27 N1 17.1(13) . . . . ?
C23 C22 C27 N1 -166.9(8) . . . . ?
C12 C17 N1 C27 155.3(13) . . . . ?
C12 C17 N1 C1 -81.3(11) . . . . ?
C12 C17 N1 Cu1 38.5(11) . . . . ?
C22 C27 N1 C17 -143.0(13) . . . . ?
C22 C27 N1 C1 94.9(10) . . . . ?
C22 C27 N1 Cu1 -27.0(11) . . . . ?
C2 C1 N1 C17 160.9(6) . . . . ?
C2 C1 N1 C27 -76.0(7) . . . . ?
C2 C1 N1 Cu1 44.0(7) . . . . ?
C15 C16 N11 C12 2.7(9) . . . . ?
C18 C16 N11 C12 -173.9(6) . . . . ?
C15 C16 N11 Cu1 -171.6(5) . . . . ?
C18 C16 N11 Cu1 11.7(8) . . . . ?
C13 C12 N11 C16 -2.3(11) . . . . ?
C17 C12 N11 C16 178.4(8) . . . . ?
C13 C12 N11 Cu1 173.1(6) . . . . ?
C17 C12 N11 Cu1 -6.3(10) . . . . ?
C23 C22 N21 C26 3.2(11) . . . . ?
C27 C22 N21 C26 179.2(7) . . . . ?
C23 C22 N21 Cu1 -173.4(6) . . . . ?
C27 C22 N21 Cu1 2.6(10) . . . . ?
C25 C26 N21 C22 -2.2(9) . . . . ?
C25 C26 N21 Cu1 174.0(4) . . . . ?

_refine_diff_density_max         0.445
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.046

_shelxl_version_number           2013-2

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

data_[CuII(L3SCH3)(Cl)](BF4)
_database_code_depnum_ccdc_archive 'CCDC 1043170'
_audit_update_record             
;
2015-01-12 deposited with the CCDC.
2015-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H23 Cl Cu N3 S, B F4'
_chemical_formula_sum            'C17 H23 B Cl Cu F4 N3 S'
_chemical_formula_weight         487.24

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'
B B 0.0090 0.0039 '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'
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'
Cl Cl 0.3639 0.7018 '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'

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

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

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

_cell_length_a                   9.11412(10)
_cell_length_b                   15.17627(13)
_cell_length_c                   15.31060(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.6105(10)
_cell_angle_gamma                90
_cell_volume                     2066.65(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    11740
_cell_measurement_theta_min      4.13
_cell_measurement_theta_max      74.39

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    4.021
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_T_max  0.552
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_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_reflns_number            14162
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.152
_diffrn_reflns_theta_max         71.875
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4035
_reflns_number_gt                3893
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0327P)²+1.2058P]
 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     SHELXL
_refine_ls_extinction_coef       0.00120(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4035
_refine_ls_number_parameters     303
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0641
_refine_ls_wR_factor_gt          0.0635
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.82514(2) 0.11860(2) 0.20199(2) 0.01540(8) Uani 1 1 d . . . . .
Cl1 Cl 1.02228(4) 0.13803(2) 0.13570(2) 0.02208(10) Uani 1 1 d . . . . .
S1 S 0.53622(4) 0.10226(3) 0.16462(3) 0.02429(10) Uani 1 1 d . . . . .
C1 C 0.65650(17) 0.09615(10) 0.34895(10) 0.0203(3) Uani 1 1 d . . . . .
H1A H 0.6285 0.1585 0.3550 0.024 Uiso 1 1 calc R U . . .
H1B H 0.6541 0.0660 0.4059 0.024 Uiso 1 1 calc R U . . .
C2 C 0.54099(17) 0.05388(10) 0.27417(11) 0.0239(3) Uani 1 1 d . . . . .
H2A H 0.4403 0.0597 0.2880 0.029 Uiso 1 1 calc R U . . .
H2B H 0.5636 -0.0098 0.2719 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4373(2) 0.20360(13) 0.17375(13) 0.0347(4) Uani 1 1 d . . . . .
H4A H 0.3350 0.1902 0.1801 0.052 Uiso 1 1 calc R U . . .
H4B H 0.4329 0.2391 0.1198 0.052 Uiso 1 1 calc R U . . .
H4C H 0.4903 0.2365 0.2263 0.052 Uiso 1 1 calc R U . . .
C12 C 0.85727(16) 0.25001(10) 0.33356(10) 0.0192(3) Uani 1 1 d . . . . .
C13 C 0.85786(19) 0.33052(11) 0.37570(11) 0.0266(3) Uani 1 1 d . . . . .
H13 H 0.8835 0.3345 0.4391 0.032 Uiso 1 1 calc R U . . .
C14 C 0.8203(2) 0.40561(11) 0.32358(12) 0.0311(4) Uani 1 1 d . . . . .
H14 H 0.8208 0.4618 0.3510 0.037 Uiso 1 1 calc R U . . .
C15 C 0.7823(2) 0.39784(10) 0.23177(12) 0.0278(4) Uani 1 1 d . . . . .
H15 H 0.7559 0.4487 0.1955 0.033 Uiso 1 1 calc R U . . .
C16 C 0.78282(17) 0.31511(10) 0.19218(10) 0.0211(3) Uani 1 1 d . . . . .
C17 C 0.90351(17) 0.16501(10) 0.38252(10) 0.0200(3) Uani 1 1 d . . . . .
H17A H 1.0116 0.1537 0.3858 0.024 Uiso 1 1 calc R U . . .
H17B H 0.8875 0.1689 0.4443 0.024 Uiso 1 1 calc R U . . .
C18 C 0.7467(2) 0.30435(11) 0.09277(11) 0.0283(4) Uani 1 1 d . . . . .
H18A H 0.8384 0.2889 0.0726 0.042 Uiso 1 1 calc R U . . .
H18B H 0.7060 0.3597 0.0646 0.042 Uiso 1 1 calc R U . . .
H18C H 0.6721 0.2574 0.0759 0.042 Uiso 1 1 calc R U . . .
C22 C 0.84205(16) -0.05388(10) 0.27202(10) 0.0187(3) Uani 1 1 d . . . . .
C23 C 0.83325(18) -0.14444(10) 0.27882(11) 0.0240(3) Uani 1 1 d . . . . .
H23 H 0.8509 -0.1724 0.3357 0.029 Uiso 1 1 calc R U . . .
C24 C 0.79793(19) -0.19369(11) 0.20058(12) 0.0276(4) Uani 1 1 d . . . . .
H24 H 0.7911 -0.2561 0.2032 0.033 Uiso 1 1 calc R U . . .
C25 C 0.77285(19) -0.15121(11) 0.11881(11) 0.0266(3) Uani 1 1 d . . . . .
H25 H 0.7476 -0.1843 0.0650 0.032 Uiso 1 1 calc R U . . .
C26 C 0.78454(17) -0.06007(10) 0.11541(10) 0.0216(3) Uani 1 1 d . . . . .
C27 C 0.88264(17) 0.00460(10) 0.35337(10) 0.0196(3) Uani 1 1 d . . . . .
H27A H 0.8477 -0.0228 0.4039 0.023 Uiso 1 1 calc R U . . .
H27B H 0.9933 0.0111 0.3710 0.023 Uiso 1 1 calc R U . . .
C28 C 0.7616(2) -0.01222(11) 0.02806(10) 0.0277(4) Uani 1 1 d . . . . .
H28A H 0.6780 0.0294 0.0233 0.042 Uiso 1 1 calc R U . . .
H28B H 0.7384 -0.0547 -0.0212 0.042 Uiso 1 1 calc R U . . .
H28C H 0.8534 0.0200 0.0248 0.042 Uiso 1 1 calc R U . . .
N1 N 0.81223(13) 0.09246(8) 0.33397(8) 0.0164(2) Uani 1 1 d . . . . .
N11 N 0.81992(13) 0.24280(8) 0.24318(8) 0.0173(2) Uani 1 1 d . . . . .
N21 N 0.81896(13) -0.01238(8) 0.19200(8) 0.0175(3) Uani 1 1 d . . . . .
B1 B 0.331(2) 0.1197(14) 0.4799(14) 0.021(4) Uani 0.24(3) 1 d D U P A 1
F1 F 0.228(4) 0.1735(19) 0.510(2) 0.022(4) Uani 0.24(3) 1 d D U P A 1
F2 F 0.430(3) 0.0810(17) 0.5506(18) 0.041(4) Uani 0.24(3) 1 d D U P A 1
F3 F 0.2606(17) 0.0525(18) 0.425(2) 0.051(4) Uani 0.24(3) 1 d D U P A 1
F4 F 0.4122(19) 0.1722(15) 0.4366(14) 0.034(3) Uani 0.24(3) 1 d D U P A 1
B1' B 0.3226(8) 0.1136(4) 0.4887(5) 0.0217(13) Uani 0.76(3) 1 d D U P A 2
F1' F 0.2166(12) 0.1715(6) 0.5105(7) 0.0297(17) Uani 0.76(3) 1 d D U P A 2
F2' F 0.4239(8) 0.0901(5) 0.5667(5) 0.0309(10) Uani 0.76(3) 1 d D U P A 2
F3' F 0.2442(7) 0.0390(3) 0.4503(4) 0.0357(11) Uani 0.76(3) 1 d D U P A 2
F4' F 0.3938(9) 0.1532(6) 0.4284(5) 0.0474(13) Uani 0.76(3) 1 d D U P A 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 N11 1.9914(12) . ?
Cu1 N21 1.9935(13) . ?
Cu1 N1 2.0876(12) . ?
Cu1 Cl1 2.2674(4) . ?
Cu1 S1 2.5817(4) . ?
S1 C4 1.8035(18) . ?
S1 C2 1.8227(17) . ?
C1 N1 1.4874(18) . ?
C1 C2 1.518(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C12 N11 1.3554(19) . ?
C12 C13 1.381(2) . ?
C12 C17 1.505(2) . ?
C13 C14 1.390(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(2) . ?
C15 H15 0.9500 . ?
C16 N11 1.3465(19) . ?
C16 C18 1.494(2) . ?
C17 N1 1.4789(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 N21 1.3525(19) . ?
C22 C23 1.382(2) . ?
C22 C27 1.508(2) . ?
C23 C24 1.389(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(2) . ?
C25 H25 0.9500 . ?
C26 N21 1.3553(19) . ?
C26 C28 1.496(2) . ?
C27 N1 1.4815(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
B1 F4 1.353(15) . ?
B1 F2 1.378(15) . ?
B1 F3 1.386(14) . ?
B1 F1 1.401(14) . ?
B1' F4' 1.377(5) . ?
B1' F2' 1.387(5) . ?
B1' F3' 1.398(5) . ?
B1' F1' 1.400(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Cu1 N21 164.98(5) . . ?
N11 Cu1 N1 82.13(5) . . ?
N21 Cu1 N1 83.00(5) . . ?
N11 Cu1 Cl1 95.44(4) . . ?
N21 Cu1 Cl1 96.15(4) . . ?
N1 Cu1 Cl1 132.50(4) . . ?
N11 Cu1 S1 93.86(4) . . ?
N21 Cu1 S1 82.92(4) . . ?
N1 Cu1 S1 85.75(3) . . ?
Cl1 Cu1 S1 141.526(16) . . ?
C4 S1 C2 100.61(8) . . ?
C4 S1 Cu1 113.81(6) . . ?
C2 S1 Cu1 90.95(5) . . ?
N1 C1 C2 113.32(12) . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 S1 113.39(11) . . ?
C1 C2 H2A 108.9 . . ?
S1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
S1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N11 C12 C13 121.53(14) . . ?
N11 C12 C17 114.83(12) . . ?
C13 C12 C17 123.60(14) . . ?
C12 C13 C14 118.78(15) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 119.42(15) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 119.78(15) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
N11 C16 C15 120.39(14) . . ?
N11 C16 C18 118.24(14) . . ?
C15 C16 C18 121.35(14) . . ?
N1 C17 C12 108.79(12) . . ?
N1 C17 H17A 109.9 . . ?
C12 C17 H17A 109.9 . . ?
N1 C17 H17B 109.9 . . ?
C12 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N21 C22 C23 122.09(14) . . ?
N21 C22 C27 115.83(13) . . ?
C23 C22 C27 122.06(14) . . ?
C22 C23 C24 118.46(15) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 119.45(15) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 119.97(15) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
N21 C26 C25 120.29(14) . . ?
N21 C26 C28 118.36(13) . . ?
C25 C26 C28 121.34(14) . . ?
N1 C27 C22 110.28(12) . . ?
N1 C27 H27A 109.6 . . ?
C22 C27 H27A 109.6 . . ?
N1 C27 H27B 109.6 . . ?
C22 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 N1 C27 113.44(11) . . ?
C17 N1 C1 110.21(11) . . ?
C27 N1 C1 112.90(11) . . ?
C17 N1 Cu1 101.58(8) . . ?
C27 N1 Cu1 104.58(9) . . ?
C1 N1 Cu1 113.54(9) . . ?
C16 N11 C12 120.10(13) . . ?
C16 N11 Cu1 127.45(10) . . ?
C12 N11 Cu1 112.44(10) . . ?
C22 N21 C26 119.73(13) . . ?
C22 N21 Cu1 113.49(10) . . ?
C26 N21 Cu1 126.60(10) . . ?
F4 B1 F2 107.7(17) . . ?
F4 B1 F3 111.7(15) . . ?
F2 B1 F3 107.3(15) . . ?
F4 B1 F1 107.4(18) . . ?
F2 B1 F1 110.9(18) . . ?
F3 B1 F1 111.9(18) . . ?
F4' B1' F2' 111.5(6) . . ?
F4' B1' F3' 110.2(5) . . ?
F2' B1' F3' 109.8(5) . . ?
F4' B1' F1' 109.6(6) . . ?
F2' B1' F1' 108.7(6) . . ?
F3' B1' F1' 107.0(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 S1 -57.57(15) . . . . ?
C4 S1 C2 C1 -76.15(13) . . . . ?
Cu1 S1 C2 C1 38.30(11) . . . . ?
N11 C12 C13 C14 -0.5(2) . . . . ?
C17 C12 C13 C14 176.73(15) . . . . ?
C12 C13 C14 C15 0.6(2) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C14 C15 C16 N11 0.1(2) . . . . ?
C14 C15 C16 C18 -178.16(16) . . . . ?
N11 C12 C17 N1 -35.79(17) . . . . ?
C13 C12 C17 N1 146.77(14) . . . . ?
N21 C22 C23 C24 -0.7(2) . . . . ?
C27 C22 C23 C24 -178.80(14) . . . . ?
C22 C23 C24 C25 0.0(2) . . . . ?
C23 C24 C25 C26 0.6(2) . . . . ?
C24 C25 C26 N21 -0.7(2) . . . . ?
C24 C25 C26 C28 178.57(16) . . . . ?
N21 C22 C27 N1 30.60(17) . . . . ?
C23 C22 C27 N1 -151.18(14) . . . . ?
C12 C17 N1 C27 157.94(12) . . . . ?
C12 C17 N1 C1 -74.36(14) . . . . ?
C12 C17 N1 Cu1 46.30(12) . . . . ?
C22 C27 N1 C17 -147.40(12) . . . . ?
C22 C27 N1 C1 86.31(14) . . . . ?
C22 C27 N1 Cu1 -37.59(13) . . . . ?
C2 C1 N1 C17 154.60(12) . . . . ?
C2 C1 N1 C27 -77.41(15) . . . . ?
C2 C1 N1 Cu1 41.41(15) . . . . ?
C15 C16 N11 C12 -0.1(2) . . . . ?
C18 C16 N11 C12 178.27(14) . . . . ?
C15 C16 N11 Cu1 178.91(11) . . . . ?
C18 C16 N11 Cu1 -2.8(2) . . . . ?
C13 C12 N11 C16 0.3(2) . . . . ?
C17 C12 N11 C16 -177.21(13) . . . . ?
C13 C12 N11 Cu1 -178.84(12) . . . . ?
C17 C12 N11 Cu1 3.66(16) . . . . ?
C23 C22 N21 C26 0.7(2) . . . . ?
C27 C22 N21 C26 178.88(13) . . . . ?
C23 C22 N21 Cu1 176.14(12) . . . . ?
C27 C22 N21 Cu1 -5.65(16) . . . . ?
C25 C26 N21 C22 0.0(2) . . . . ?
C28 C26 N21 C22 -179.24(14) . . . . ?
C25 C26 N21 Cu1 -174.79(11) . . . . ?
C28 C26 N21 Cu1 5.9(2) . . . . ?

_refine_diff_density_max         0.388
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.046

_shelxl_version_number           2013-2

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

data_[CuII2(L1SL1)(Cl)2]n(BF4)2n
_database_code_depnum_ccdc_archive 'CCDC 1043171'
_audit_update_record             
;
2015-01-12 deposited with the CCDC.
2015-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 Cl2 Cu2 N6 S1, 2(B F4)'
_chemical_formula_sum            'C28 H32 B2 Cl2 Cu2 F8 N6 S'
_chemical_formula_weight         856.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   10.0603(8)
_cell_length_b                   23.2653(15)
_cell_length_c                   14.5686(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.321(7)
_cell_angle_gamma                90
_cell_volume                     3354.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3534
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      25.18

_exptl_crystal_description       lath
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.566
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            9412
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             2953
_reflns_number_gt                2550
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0776P)²+17.7982P]
 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         2953
_refine_ls_number_parameters     444
_refine_ls_number_restraints     693
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1452
_refine_ls_wR_factor_gt          0.1394
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.46618(5) 0.06095(2) 0.07399(3) 0.0170(2) Uani 0.840(3) 1 d D U P A 1
Cl1 Cl 0.6293(2) -0.00781(9) 0.10410(16) 0.0287(5) Uani 0.840(3) 1 d D U P A 1
S1 S 0.5000 0.09981(6) 0.2500 0.0176(3) Uani 0.840(3) 2 d DS TU P A 1
N1 N 0.3242(4) 0.12516(18) 0.0462(3) 0.0260(8) Uani 0.840(3) 1 d D U P A 1
C1 C 0.3449(5) 0.1709(2) 0.1195(3) 0.0273(11) Uani 0.840(3) 1 d D U P A 1
H1A H 0.2678 0.1980 0.1077 0.033 Uiso 0.840(3) 1 calc R U P A 1
H1B H 0.4277 0.1928 0.1144 0.033 Uiso 0.840(3) 1 calc R U P A 1
C2 C 0.3580(5) 0.1477(2) 0.2184(3) 0.0245(10) Uani 0.840(3) 1 d D U P A 1
H2A H 0.2741 0.1270 0.2244 0.029 Uiso 0.840(3) 1 calc R U P A 1
H2B H 0.3680 0.1804 0.2626 0.029 Uiso 0.840(3) 1 calc R U P A 1
N11 N 0.3119(4) 0.01764(19) 0.1111(3) 0.0261(8) Uani 0.840(3) 1 d D U P A 1
C12 C 0.1924(5) 0.0440(3) 0.0894(4) 0.0344(10) Uani 0.840(3) 1 d D U P A 1
C13 C 0.0751(7) 0.0187(4) 0.1132(4) 0.0550(16) Uani 0.840(3) 1 d D U P A 1
H13 H -0.0100 0.0375 0.0997 0.066 Uiso 0.840(3) 1 calc R U P A 1
C14 C 0.0883(9) -0.0339(4) 0.1565(4) 0.0641(19) Uani 0.840(3) 1 d D U P A 1
H14 H 0.0104 -0.0522 0.1712 0.077 Uiso 0.840(3) 1 calc R U P A 1
C15 C 0.2103(9) -0.0604(3) 0.1789(4) 0.0587(17) Uani 0.840(3) 1 d D U P A 1
H15 H 0.2185 -0.0967 0.2095 0.070 Uiso 0.840(3) 1 calc R U P A 1
C16 C 0.3221(7) -0.0333(3) 0.1558(3) 0.0391(13) Uani 0.840(3) 1 d D U P A 1
H16 H 0.4082 -0.0510 0.1718 0.047 Uiso 0.840(3) 1 calc R U P A 1
C17 C 0.1882(5) 0.0982(3) 0.0369(4) 0.0390(12) Uani 0.840(3) 1 d D U P A 1
H17A H 0.1258 0.1253 0.0601 0.047 Uiso 0.840(3) 1 calc R U P A 1
H17B H 0.1525 0.0907 -0.0298 0.047 Uiso 0.840(3) 1 calc R U P A 1
N21 N 0.5742(4) 0.11853(16) 0.0183(3) 0.0244(8) Uani 0.840(3) 1 d D U P A 1
C22 C 0.4956(6) 0.1562(2) -0.0391(3) 0.0299(10) Uani 0.840(3) 1 d D U P A 1
C23 C 0.5522(7) 0.1965(2) -0.0911(4) 0.0466(13) Uani 0.840(3) 1 d D U P A 1
H23 H 0.4961 0.2219 -0.1320 0.056 Uiso 0.840(3) 1 calc R U P A 1
C24 C 0.6892(8) 0.1991(3) -0.0825(5) 0.0571(16) Uani 0.840(3) 1 d D U P A 1
H24 H 0.7289 0.2261 -0.1184 0.069 Uiso 0.840(3) 1 calc R U P A 1
C25 C 0.7701(7) 0.1630(3) -0.0224(5) 0.0546(15) Uani 0.840(3) 1 d D U P A 1
H25 H 0.8657 0.1653 -0.0150 0.065 Uiso 0.840(3) 1 calc R U P A 1
C26 C 0.7087(6) 0.1228(3) 0.0275(4) 0.0367(12) Uani 0.840(3) 1 d D U P A 1
H26 H 0.7641 0.0977 0.0695 0.044 Uiso 0.840(3) 1 calc R U P A 1
C27 C 0.3482(6) 0.1504(2) -0.0431(3) 0.0319(10) Uani 0.840(3) 1 d D U P A 1
H27A H 0.3090 0.1253 -0.0958 0.038 Uiso 0.840(3) 1 calc R U P A 1
H27B H 0.3045 0.1886 -0.0527 0.038 Uiso 0.840(3) 1 calc R U P A 1
Cu1' Cu 0.4702(5) -0.06206(19) 0.0765(4) 0.065(2) Uani 0.160(3) 1 d D U P A 2
Cl1' Cl 0.6246(17) 0.0083(7) 0.1023(14) 0.064(5) Uani 0.160(3) 1 d D U P A 2
S1' S 0.5000 -0.1036(6) 0.2500 0.067(3) Uani 0.160(3) 2 d DS TU P A 2
N1' N 0.3228(18) -0.1245(8) 0.0511(15) 0.071(4) Uani 0.160(3) 1 d D U P A 2
C1' C 0.345(4) -0.1729(11) 0.1203(19) 0.076(5) Uani 0.160(3) 1 d D U P A 2
H1'1 H 0.4303 -0.1932 0.1154 0.091 Uiso 0.160(3) 1 calc R U P A 2
H1'2 H 0.2700 -0.2008 0.1064 0.091 Uiso 0.160(3) 1 calc R U P A 2
C2' C 0.353(3) -0.1492(16) 0.2191(19) 0.080(8) Uani 0.160(3) 1 d D U P A 2
H2'1 H 0.3588 -0.1815 0.2639 0.096 Uiso 0.160(3) 1 calc R U P A 2
H2'2 H 0.2707 -0.1269 0.2226 0.096 Uiso 0.160(3) 1 calc R U P A 2
N11' N 0.3174(19) -0.0174(10) 0.118(2) 0.063(5) Uani 0.160(3) 1 d D U P A 2
C12' C 0.196(2) -0.0421(12) 0.105(3) 0.066(9) Uani 0.160(3) 1 d D U P A 2
C13' C 0.080(3) -0.0113(14) 0.127(3) 0.054(6) Uani 0.160(3) 1 d D U P A 2
H13' H -0.0095 -0.0246 0.1075 0.065 Uiso 0.160(3) 1 calc R U P A 2
C14' C 0.108(3) 0.0382(13) 0.178(3) 0.058(7) Uani 0.160(3) 1 d D U P A 2
H14' H 0.0365 0.0574 0.1992 0.069 Uiso 0.160(3) 1 calc R U P A 2
C15' C 0.234(3) 0.0608(13) 0.198(3) 0.064(9) Uani 0.160(3) 1 d D U P A 2
H15' H 0.2502 0.0954 0.2325 0.077 Uiso 0.160(3) 1 calc R U P A 2
C16' C 0.338(3) 0.0317(13) 0.167(3) 0.069(10) Uani 0.160(3) 1 d D U P A 2
H16' H 0.4268 0.0471 0.1803 0.083 Uiso 0.160(3) 1 calc R U P A 2
C17' C 0.190(2) -0.0967(11) 0.054(3) 0.068(6) Uani 0.160(3) 1 d D U P A 2
H17C H 0.1439 -0.0897 -0.0111 0.082 Uiso 0.160(3) 1 calc R U P A 2
H17D H 0.1337 -0.1240 0.0823 0.082 Uiso 0.160(3) 1 calc R U P A 2
N21' N 0.576(2) -0.1184(11) 0.017(2) 0.075(6) Uani 0.160(3) 1 d D U P A 2
C22' C 0.491(2) -0.1549(15) -0.040(3) 0.077(9) Uani 0.160(3) 1 d D U P A 2
C23' C 0.543(3) -0.1944(18) -0.097(3) 0.090(13) Uani 0.160(3) 1 d D U P A 2
H23' H 0.4854 -0.2183 -0.1395 0.109 Uiso 0.160(3) 1 calc R U P A 2
C24' C 0.681(3) -0.1972(18) -0.089(3) 0.078(11) Uani 0.160(3) 1 d D U P A 2
H24' H 0.7170 -0.2230 -0.1283 0.094 Uiso 0.160(3) 1 calc R U P A 2
C25' C 0.768(3) -0.1649(14) -0.027(2) 0.064(8) Uani 0.160(3) 1 d D U P A 2
H25' H 0.8633 -0.1712 -0.0164 0.077 Uiso 0.160(3) 1 calc R U P A 2
C26' C 0.709(2) -0.1216(14) 0.021(3) 0.062(8) Uani 0.160(3) 1 d D U P A 2
H26' H 0.7655 -0.0939 0.0561 0.075 Uiso 0.160(3) 1 calc R U P A 2
C27' C 0.345(3) -0.1471(15) -0.0400(19) 0.076(5) Uani 0.160(3) 1 d D U P A 2
H27C H 0.2982 -0.1844 -0.0528 0.092 Uiso 0.160(3) 1 calc R U P A 2
H27D H 0.3071 -0.1200 -0.0902 0.092 Uiso 0.160(3) 1 calc R U P A 2
B1 B 0.003(2) 0.1732(3) 0.2546(14) 0.038(2) Uani 0.5 1 d D U P B -1
F1 F 0.1146(10) 0.2076(3) 0.2591(7) 0.052(2) Uani 0.5 1 d D U P B -1
F2 F 0.0317(11) 0.1251(4) 0.3029(8) 0.114(4) Uani 0.5 1 d D U P B -1
F3 F -0.0388(13) 0.1609(4) 0.1652(6) 0.111(4) Uani 0.5 1 d D U P B -1
F4 F -0.0869(15) 0.2062(7) 0.2886(11) 0.133(6) Uani 0.5 1 d D U P B -1
B2 B 0.502(2) 0.3124(3) 0.2419(15) 0.033(2) Uani 0.5 1 d D U P C -1
F5 F 0.5543(10) 0.2751(4) 0.1870(8) 0.064(3) Uani 0.5 1 d D U P C -1
F6 F 0.4493(14) 0.3570(6) 0.1854(12) 0.119(6) Uani 0.5 1 d D U P C -1
F7 F 0.5983(12) 0.3389(5) 0.3023(7) 0.085(4) Uani 0.5 1 d D U P C -1
F8 F 0.3981(15) 0.2872(6) 0.2677(11) 0.126(5) Uani 0.5 1 d D U P C -1


_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 N21 1.987(4) . ?
Cu1 N11 2.004(4) . ?
Cu1 N1 2.057(4) . ?
Cu1 Cl1 2.278(2) . ?
Cu1 S1 2.6825(7) . ?
S1 C2 1.805(5) 2_655 ?
S1 C2 1.805(5) . ?
S1 Cu1 2.6825(7) 2_655 ?
N1 C27 1.486(7) . ?
N1 C17 1.489(7) . ?
N1 C1 1.496(6) . ?
C1 C2 1.522(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N11 C12 1.336(7) . ?
N11 C16 1.346(7) . ?
C12 C13 1.417(8) . ?
C12 C17 1.472(9) . ?
C13 C14 1.371(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.360(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
N21 C26 1.340(7) . ?
N21 C22 1.362(7) . ?
C22 C23 1.390(8) . ?
C22 C27 1.479(8) . ?
C23 C24 1.363(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
Cu1' N21' 1.981(15) . ?
Cu1' N11' 2.032(15) . ?
Cu1' N1' 2.061(16) . ?
Cu1' Cl1' 2.242(13) . ?
Cu1' S1' 2.673(7) . ?
S1' C2' 1.808(19) . ?
S1' C2' 1.808(19) 2_655 ?
S1' Cu1' 2.673(7) 2_655 ?
N1' C27' 1.483(19) . ?
N1' C17' 1.491(19) . ?
N1' C1' 1.502(19) . ?
C1' C2' 1.53(2) . ?
C1' H1'1 0.9900 . ?
C1' H1'2 0.9900 . ?
C2' H2'1 0.9900 . ?
C2' H2'2 0.9900 . ?
N11' C12' 1.330(19) . ?
N11' C16' 1.344(19) . ?
C12' C13' 1.451(19) . ?
C12' C17' 1.47(2) . ?
C13' C14' 1.37(2) . ?
C13' H13' 0.9500 . ?
C14' C15' 1.35(2) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.39(2) . ?
C15' H15' 0.9500 . ?
C16' H16' 0.9500 . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
N21' C26' 1.333(19) . ?
N21' C22' 1.369(19) . ?
C22' C23' 1.40(2) . ?
C22' C27' 1.48(2) . ?
C23' C24' 1.37(2) . ?
C23' H23' 0.9500 . ?
C24' C25' 1.37(2) . ?
C24' H24' 0.9500 . ?
C25' C26' 1.41(2) . ?
C25' H25' 0.9500 . ?
C26' H26' 0.9500 . ?
C27' H27C 0.9900 . ?
C27' H27D 0.9900 . ?
B1 F2 1.325(13) . ?
B1 F3 1.326(19) . ?
B1 F4 1.348(18) . ?
B1 F1 1.370(16) . ?
B2 F8 1.310(17) . ?
B2 F7 1.337(17) . ?
B2 F5 1.350(16) . ?
B2 F6 1.370(15) . ?

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
N21 Cu1 N11 162.84(18) . . ?
N21 Cu1 N1 80.87(17) . . ?
N11 Cu1 N1 82.77(18) . . ?
N21 Cu1 Cl1 97.14(13) . . ?
N11 Cu1 Cl1 99.27(14) . . ?
N1 Cu1 Cl1 177.93(13) . . ?
N21 Cu1 S1 100.27(11) . . ?
N11 Cu1 S1 83.29(11) . . ?
N1 Cu1 S1 84.72(12) . . ?
Cl1 Cu1 S1 95.11(6) . . ?
C2 S1 C2 103.7(3) 2_655 . ?
C2 S1 Cu1 114.26(15) 2_655 . ?
C2 S1 Cu1 90.31(15) . . ?
C2 S1 Cu1 90.32(15) 2_655 2_655 ?
C2 S1 Cu1 114.26(15) . 2_655 ?
Cu1 S1 Cu1 140.60(6) . 2_655 ?
C27 N1 C17 112.2(4) . . ?
C27 N1 C1 108.7(4) . . ?
C17 N1 C1 111.9(4) . . ?
C27 N1 Cu1 104.1(3) . . ?
C17 N1 Cu1 107.9(3) . . ?
C1 N1 Cu1 111.9(3) . . ?
N1 C1 C2 113.6(4) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 S1 113.0(3) . . ?
C1 C2 H2A 109.0 . . ?
S1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
S1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C12 N11 C16 120.4(5) . . ?
C12 N11 Cu1 114.4(4) . . ?
C16 N11 Cu1 125.3(4) . . ?
N11 C12 C13 120.3(6) . . ?
N11 C12 C17 117.2(5) . . ?
C13 C12 C17 122.4(6) . . ?
C14 C13 C12 117.8(7) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
C15 C14 C13 121.6(6) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 118.2(7) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
N11 C16 C15 121.7(7) . . ?
N11 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C12 C17 N1 111.9(4) . . ?
C12 C17 H17A 109.2 . . ?
N1 C17 H17A 109.2 . . ?
C12 C17 H17B 109.2 . . ?
N1 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C26 N21 C22 118.6(5) . . ?
C26 N21 Cu1 128.7(4) . . ?
C22 N21 Cu1 112.6(3) . . ?
N21 C22 C23 121.3(6) . . ?
N21 C22 C27 115.7(4) . . ?
C23 C22 C27 123.1(5) . . ?
C24 C23 C22 119.1(6) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 120.4(6) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 118.5(6) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
N21 C26 C25 122.1(6) . . ?
N21 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C22 C27 N1 108.7(4) . . ?
C22 C27 H27A 109.9 . . ?
N1 C27 H27A 109.9 . . ?
C22 C27 H27B 109.9 . . ?
N1 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
N21' Cu1' N11' 163.7(9) . . ?
N21' Cu1' N1' 83.1(8) . . ?
N11' Cu1' N1' 81.7(8) . . ?
N21' Cu1' Cl1' 98.4(8) . . ?
N11' Cu1' Cl1' 96.6(7) . . ?
N1' Cu1' Cl1' 177.9(8) . . ?
N21' Cu1' S1' 101.4(10) . . ?
N11' Cu1' S1' 82.4(10) . . ?
N1' Cu1' S1' 82.5(7) . . ?
Cl1' Cu1' S1' 98.5(6) . . ?
C2' S1' C2' 108(3) . 2_655 ?
C2' S1' Cu1' 91.6(9) . . ?
C2' S1' Cu1' 113.3(10) 2_655 . ?
C2' S1' Cu1' 113.3(10) . 2_655 ?
C2' S1' Cu1' 91.6(9) 2_655 2_655 ?
Cu1' S1' Cu1' 137.7(6) . 2_655 ?
C27' N1' C17' 117.3(19) . . ?
C27' N1' C1' 107.8(19) . . ?
C17' N1' C1' 110(2) . . ?
C27' N1' Cu1' 100.9(14) . . ?
C17' N1' Cu1' 108.0(13) . . ?
C1' N1' Cu1' 113.1(15) . . ?
N1' C1' C2' 110(2) . . ?
N1' C1' H1'1 109.7 . . ?
C2' C1' H1'1 109.7 . . ?
N1' C1' H1'2 109.7 . . ?
C2' C1' H1'2 109.7 . . ?
H1'1 C1' H1'2 108.2 . . ?
C1' C2' S1' 110.5(18) . . ?
C1' C2' H2'1 109.6 . . ?
S1' C2' H2'1 109.6 . . ?
C1' C2' H2'2 109.6 . . ?
S1' C2' H2'2 109.6 . . ?
H2'1 C2' H2'2 108.1 . . ?
C12' N11' C16' 119.2(18) . . ?
C12' N11' Cu1' 117.7(13) . . ?
C16' N11' Cu1' 122.5(16) . . ?
N11' C12' C13' 120.8(18) . . ?
N11' C12' C17' 113.2(17) . . ?
C13' C12' C17' 125.1(19) . . ?
C14' C13' C12' 116(2) . . ?
C14' C13' H13' 122.0 . . ?
C12' C13' H13' 122.0 . . ?
C15' C14' C13' 123(2) . . ?
C15' C14' H14' 118.7 . . ?
C13' C14' H14' 118.7 . . ?
C14' C15' C16' 118(2) . . ?
C14' C15' H15' 121.0 . . ?
C16' C15' H15' 121.0 . . ?
N11' C16' C15' 122(2) . . ?
N11' C16' H16' 118.9 . . ?
C15' C16' H16' 118.9 . . ?
C12' C17' N1' 115.6(18) . . ?
C12' C17' H17C 108.4 . . ?
N1' C17' H17C 108.4 . . ?
C12' C17' H17D 108.4 . . ?
N1' C17' H17D 108.4 . . ?
H17C C17' H17D 107.4 . . ?
C26' N21' C22' 119.9(17) . . ?
C26' N21' Cu1' 129.3(16) . . ?
C22' N21' Cu1' 110.6(13) . . ?
N21' C22' C23' 120.5(19) . . ?
N21' C22' C27' 115.7(17) . . ?
C23' C22' C27' 124(2) . . ?
C24' C23' C22' 117(2) . . ?
C24' C23' H23' 121.4 . . ?
C22' C23' H23' 121.4 . . ?
C23' C24' C25' 124(2) . . ?
C23' C24' H24' 118.2 . . ?
C25' C24' H24' 118.2 . . ?
C24' C25' C26' 116(2) . . ?
C24' C25' H25' 122.2 . . ?
C26' C25' H25' 122.2 . . ?
N21' C26' C25' 122(2) . . ?
N21' C26' H26' 118.9 . . ?
C25' C26' H26' 118.9 . . ?
C22' C27' N1' 110.6(19) . . ?
C22' C27' H27C 109.5 . . ?
N1' C27' H27C 109.5 . . ?
C22' C27' H27D 109.5 . . ?
N1' C27' H27D 109.5 . . ?
H27C C27' H27D 108.1 . . ?
F2 B1 F3 109.9(11) . . ?
F2 B1 F4 112.5(15) . . ?
F3 B1 F4 111.6(16) . . ?
F2 B1 F1 111.7(16) . . ?
F3 B1 F1 106.6(14) . . ?
F4 B1 F1 104.3(9) . . ?
F8 B2 F7 122.6(17) . . ?
F8 B2 F5 107.3(8) . . ?
F7 B2 F5 111.8(15) . . ?
F8 B2 F6 105.6(15) . . ?
F7 B2 F6 101.7(9) . . ?
F5 B2 F6 106.3(15) . . ?

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
C27 N1 C1 C2 -165.5(4) . . . . ?
C17 N1 C1 C2 70.0(5) . . . . ?
Cu1 N1 C1 C2 -51.2(5) . . . . ?
N1 C1 C2 S1 60.8(5) . . . . ?
C2 S1 C2 C1 81.0(4) 2_655 . . . ?
Cu1 S1 C2 C1 -34.1(3) . . . . ?
Cu1 S1 C2 C1 177.7(3) 2_655 . . . ?
C16 N11 C12 C13 0.1(7) . . . . ?
Cu1 N11 C12 C13 -178.8(4) . . . . ?
C16 N11 C12 C17 -177.3(4) . . . . ?
Cu1 N11 C12 C17 3.8(6) . . . . ?
N11 C12 C13 C14 -1.7(8) . . . . ?
C17 C12 C13 C14 175.6(5) . . . . ?
C12 C13 C14 C15 2.1(9) . . . . ?
C13 C14 C15 C16 -0.8(9) . . . . ?
C12 N11 C16 C15 1.3(7) . . . . ?
Cu1 N11 C16 C15 -179.9(4) . . . . ?
C14 C15 C16 N11 -1.0(8) . . . . ?
N11 C12 C17 N1 -20.6(7) . . . . ?
C13 C12 C17 N1 162.1(5) . . . . ?
C27 N1 C17 C12 140.0(4) . . . . ?
C1 N1 C17 C12 -97.5(5) . . . . ?
Cu1 N1 C17 C12 26.0(5) . . . . ?
C26 N21 C22 C23 3.3(7) . . . . ?
Cu1 N21 C22 C23 -174.3(4) . . . . ?
C26 N21 C22 C27 -177.6(4) . . . . ?
Cu1 N21 C22 C27 4.8(5) . . . . ?
N21 C22 C23 C24 -1.5(8) . . . . ?
C27 C22 C23 C24 179.5(5) . . . . ?
C22 C23 C24 C25 -1.0(9) . . . . ?
C23 C24 C25 C26 1.7(10) . . . . ?
C22 N21 C26 C25 -2.6(7) . . . . ?
Cu1 N21 C26 C25 174.5(4) . . . . ?
C24 C25 C26 N21 0.2(9) . . . . ?
N21 C22 C27 N1 26.7(6) . . . . ?
C23 C22 C27 N1 -154.3(5) . . . . ?
C17 N1 C27 C22 -159.0(4) . . . . ?
C1 N1 C27 C22 76.7(5) . . . . ?
Cu1 N1 C27 C22 -42.6(4) . . . . ?
C27' N1' C1' C2' 168(2) . . . . ?
C17' N1' C1' C2' -63(3) . . . . ?
Cu1' N1' C1' C2' 57(3) . . . . ?
N1' C1' C2' S1' -65(3) . . . . ?
C2' S1' C2' C1' -78(2) 2_655 . . . ?
Cu1' S1' C2' C1' 37(2) . . . . ?
Cu1' S1' C2' C1' -178.1(19) 2_655 . . . ?
C16' N11' C12' C13' 13(7) . . . . ?
Cu1' N11' C12' C13' -176(3) . . . . ?
C16' N11' C12' C17' -178(4) . . . . ?
Cu1' N11' C12' C17' -6(5) . . . . ?
N11' C12' C13' C14' -13(7) . . . . ?
C17' C12' C13' C14' 179(4) . . . . ?
C12' C13' C14' C15' 7(7) . . . . ?
C13' C14' C15' C16' -1(7) . . . . ?
C12' N11' C16' C15' -6(7) . . . . ?
Cu1' N11' C16' C15' -177(3) . . . . ?
C14' C15' C16' N11' 0(7) . . . . ?
N11' C12' C17' N1' 19(5) . . . . ?
C13' C12' C17' N1' -172(4) . . . . ?
C27' N1' C17' C12' -135(3) . . . . ?
C1' N1' C17' C12' 102(3) . . . . ?
Cu1' N1' C17' C12' -22(4) . . . . ?
C26' N21' C22' C23' -2(7) . . . . ?
Cu1' N21' C22' C23' 173(4) . . . . ?
C26' N21' C22' C27' -179(4) . . . . ?
Cu1' N21' C22' C27' -3(5) . . . . ?
N21' C22' C23' C24' 4(8) . . . . ?
C27' C22' C23' C24' -180(5) . . . . ?
C22' C23' C24' C25' 2(9) . . . . ?
C23' C24' C25' C26' -9(7) . . . . ?
C22' N21' C26' C25' -5(6) . . . . ?
Cu1' N21' C26' C25' -180(3) . . . . ?
C24' C25' C26' N21' 10(6) . . . . ?
N21' C22' C27' N1' -29(5) . . . . ?
C23' C22' C27' N1' 154(4) . . . . ?
C17' N1' C27' C22' 161(3) . . . . ?
C1' N1' C27' C22' -75(3) . . . . ?
Cu1' N1' C27' C22' 44(3) . . . . ?

_refine_diff_density_max         0.812
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.102

_shelxl_version_number           2013-2

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

data_[CuII2(L1SSL1)(Cl)2]n(BF4)2n
_database_code_depnum_ccdc_archive 'CCDC 1043172'
_audit_update_record             
;
2015-01-12 deposited with the CCDC.
2015-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 Cl2 Cu2 N6 S2, 2.0(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C32 H38 B2 Cl2 Cu2 F8 N8 S2'
_chemical_formula_weight         970.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           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                   12.4006(2)
_cell_length_b                   13.1923(3)
_cell_length_c                   14.4294(4)
_cell_angle_alpha                104.022(2)
_cell_angle_beta                 107.238(2)
_cell_angle_gamma                99.5150(18)
_cell_volume                     2114.51(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    16287
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      27.62

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.989
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28931
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9699
_reflns_number_gt                8706
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'

_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)+(0.0320P)²+0.7327P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9699
_refine_ls_number_parameters     669
_refine_ls_number_restraints     752
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0630
_refine_ls_wR_factor_gt          0.0620
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.037031(14) 0.630797(13) 0.484159(12) 0.01800(5) Uani 1 1 d . . .
Cu2 Cu 0.009404(14) 0.629427(13) 0.085299(12) 0.01699(5) Uani 1 1 d . . .
Cl1 Cl -0.07792(3) 0.47253(3) 0.36650(2) 0.02063(7) Uani 1 1 d . . .
Cl2 Cl 0.07087(3) 0.48572(3) 0.12057(2) 0.01959(7) Uani 1 1 d . . .
S1 S -0.02023(3) 0.76096(3) 0.35081(3) 0.02274(8) Uani 1 1 d . . .
S2 S 0.10790(3) 0.77504(3) 0.28914(3) 0.02191(7) Uani 1 1 d . . .
C1 C 0.15389(16) 0.86489(12) 0.54335(12) 0.0307(3) Uani 1 1 d . . .
H1A H 0.2097 0.8560 0.5070 0.037 Uiso 1 1 calc R . .
H1B H 0.1881 0.9342 0.5994 0.037 Uiso 1 1 calc R . .
C2 C 0.04178(16) 0.87194(12) 0.47014(12) 0.0312(4) Uani 1 1 d . . .
H2A H 0.0566 0.9407 0.4543 0.037 Uiso 1 1 calc R . .
H2B H -0.0166 0.8741 0.5044 0.037 Uiso 1 1 calc R . .
C3 C 0.08376(14) 0.87976(12) 0.22860(12) 0.0267(3) Uani 1 1 d . . .
H3A H 0.0891 0.9465 0.2810 0.032 Uiso 1 1 calc R . .
H3B H 0.1468 0.8959 0.2013 0.032 Uiso 1 1 calc R . .
C4 C -0.03261(14) 0.84969(12) 0.14304(11) 0.0256(3) Uani 1 1 d . . .
H4A H -0.0952 0.8303 0.1700 0.031 Uiso 1 1 calc R . .
H4B H -0.0429 0.9141 0.1212 0.031 Uiso 1 1 calc R . .
C12 C 0.28053(14) 0.69082(13) 0.53468(12) 0.0286(3) Uani 1 1 d . . .
C13 C 0.38900(16) 0.70057(18) 0.52579(15) 0.0456(5) Uani 1 1 d . . .
H13 H 0.4562 0.7485 0.5797 0.055 Uiso 1 1 calc R . .
C14 C 0.39900(16) 0.63991(19) 0.43764(16) 0.0468(5) Uani 1 1 d . . .
H14 H 0.4732 0.6462 0.4302 0.056 Uiso 1 1 calc R . .
C15 C 0.30082(15) 0.57029(15) 0.36061(13) 0.0337(4) Uani 1 1 d . . .
H15 H 0.3061 0.5281 0.2994 0.040 Uiso 1 1 calc R . .
C16 C 0.19448(13) 0.56311(12) 0.37412(11) 0.0230(3) Uani 1 1 d . . .
H16 H 0.1264 0.5149 0.3214 0.028 Uiso 1 1 calc R . .
C17 C 0.25816(14) 0.75295(13) 0.62631(12) 0.0305(3) Uani 1 1 d . . .
H17A H 0.2589 0.7101 0.6740 0.037 Uiso 1 1 calc R . .
H17B H 0.3194 0.8217 0.6626 0.037 Uiso 1 1 calc R . .
C22 C -0.03886(15) 0.75264(12) 0.62930(12) 0.0279(3) Uani 1 1 d . . .
C23 C -0.10834(18) 0.78424(15) 0.68514(14) 0.0387(4) Uani 1 1 d . . .
H23 H -0.0756 0.8410 0.7481 0.046 Uiso 1 1 calc R . .
C24 C -0.2248(2) 0.73216(17) 0.64785(16) 0.0458(5) Uani 1 1 d . . .
H24 H -0.2734 0.7515 0.6856 0.055 Uiso 1 1 calc R . .
C25 C -0.27120(17) 0.65122(16) 0.55485(15) 0.0393(4) Uani 1 1 d . . .
H25 H -0.3517 0.6143 0.5281 0.047 Uiso 1 1 calc R . .
C26 C -0.19850(14) 0.62510(13) 0.50158(13) 0.0283(3) Uani 1 1 d . . .
H26 H -0.2305 0.5710 0.4369 0.034 Uiso 1 1 calc R . .
C27 C 0.09053(16) 0.79917(13) 0.67016(12) 0.0314(4) Uani 1 1 d . . .
H27A H 0.1081 0.8785 0.7007 0.038 Uiso 1 1 calc R . .
H27B H 0.1269 0.7689 0.7246 0.038 Uiso 1 1 calc R . .
C32 C -0.22302(12) 0.64031(12) 0.04716(11) 0.0213(3) Uani 1 1 d . . .
C33 C -0.33529(13) 0.62492(14) 0.04970(12) 0.0287(3) Uani 1 1 d . . .
H33 H -0.3882 0.6606 0.0168 0.034 Uiso 1 1 calc R . .
C34 C -0.36899(13) 0.55679(14) 0.10101(12) 0.0305(3) Uani 1 1 d . . .
H34 H -0.4453 0.5456 0.1041 0.037 Uiso 1 1 calc R . .
C35 C -0.29117(13) 0.50524(13) 0.14763(11) 0.0265(3) Uani 1 1 d . . .
H35 H -0.3130 0.4585 0.1835 0.032 Uiso 1 1 calc R . .
C36 C -0.18108(12) 0.52258(11) 0.14143(10) 0.0210(3) Uani 1 1 d . . .
H36 H -0.1276 0.4865 0.1728 0.025 Uiso 1 1 calc R . .
C37 C -0.17610(13) 0.71286(12) -0.00553(11) 0.0235(3) Uani 1 1 d . . .
H37A H -0.1903 0.6712 -0.0769 0.028 Uiso 1 1 calc R . .
H37B H -0.2158 0.7720 -0.0064 0.028 Uiso 1 1 calc R . .
C42 C 0.13502(13) 0.77147(11) 0.01492(11) 0.0228(3) Uani 1 1 d . . .
C43 C 0.22193(15) 0.82157(13) -0.01384(12) 0.0302(3) Uani 1 1 d . . .
H43 H 0.2080 0.8715 -0.0508 0.036 Uiso 1 1 calc R . .
C44 C 0.32921(15) 0.79723(14) 0.01242(13) 0.0346(4) Uani 1 1 d . . .
H44 H 0.3897 0.8300 -0.0069 0.041 Uiso 1 1 calc R . .
C45 C 0.34743(14) 0.72509(14) 0.06680(13) 0.0322(4) Uani 1 1 d . . .
H45 H 0.4211 0.7087 0.0866 0.039 Uiso 1 1 calc R . .
C46 C 0.25727(13) 0.67687(12) 0.09219(12) 0.0250(3) Uani 1 1 d . . .
H46 H 0.2696 0.6265 0.1290 0.030 Uiso 1 1 calc R . .
C47 C 0.01538(13) 0.79174(12) -0.01331(11) 0.0243(3) Uani 1 1 d . . .
H47A H 0.0228 0.8696 -0.0049 0.029 Uiso 1 1 calc R . .
H47B H -0.0298 0.7510 -0.0859 0.029 Uiso 1 1 calc R . .
N1 N 0.14152(11) 0.77498(10) 0.58888(9) 0.0248(3) Uani 1 1 d . . .
N2 N -0.04837(11) 0.75829(9) 0.05123(9) 0.0203(2) Uani 1 1 d . . .
N11 N 0.18456(10) 0.62228(9) 0.45947(9) 0.0202(2) Uani 1 1 d . . .
N21 N -0.08385(11) 0.67415(10) 0.53878(9) 0.0234(3) Uani 1 1 d . . .
N31 N -0.14765(10) 0.58909(9) 0.09228(9) 0.0184(2) Uani 1 1 d . . .
N41 N 0.15236(10) 0.69951(9) 0.06610(9) 0.0203(2) Uani 1 1 d . . .
B1 B 0.6706(5) 0.9506(5) 0.1700(5) 0.0331(10) Uani 0.492(3) 1 d PDU A 1
F1 F 0.6103(10) 0.8579(6) 0.0897(7) 0.055(3) Uani 0.492(3) 1 d PDU A 1
F2 F 0.6068(2) 0.9693(2) 0.23447(19) 0.0462(7) Uani 0.492(3) 1 d PDU A 1
F3 F 0.7770(5) 0.9380(6) 0.2252(5) 0.0469(16) Uani 0.492(3) 1 d PDU A 1
F4 F 0.6844(3) 1.0380(2) 0.1347(3) 0.0587(10) Uani 0.492(3) 1 d PDU A 1
B1' B 0.6906(8) 0.9465(7) 0.1576(7) 0.0331(10) Uani 0.384(4) 1 d PDU B 2
F1' F 0.7606(4) 0.9792(5) 0.1052(4) 0.0450(14) Uani 0.384(4) 1 d PDU B 2
F2' F 0.6037(11) 0.8536(9) 0.0961(11) 0.042(2) Uani 0.384(4) 1 d PDU B 2
F3' F 0.7657(8) 0.9310(9) 0.2421(7) 0.0418(18) Uani 0.384(4) 1 d PDU B 2
F4' F 0.6438(3) 1.0268(4) 0.1900(4) 0.078(2) Uani 0.384(4) 1 d PDU B 2
B1C B 0.6775(16) 0.9566(16) 0.1438(13) 0.0331(10) Uani 0.123(3) 1 d PDU C 3
F1C F 0.7845(12) 0.9775(14) 0.1320(12) 0.041(4) Uani 0.123(3) 1 d PDU C 3
F2C F 0.625(3) 0.8479(17) 0.090(3) 0.041(5) Uani 0.123(3) 1 d PDU C 3
F3C F 0.6883(13) 0.9719(10) 0.2448(8) 0.060(3) Uani 0.123(3) 1 d PDU C 3
F4C F 0.6169(12) 1.0239(9) 0.1066(10) 0.050(3) Uani 0.123(3) 1 d PDU C 3
B2 B 0.4935(7) 0.4169(7) 0.2622(6) 0.0319(9) Uani 0.251(4) 1 d PDU D 1
F5 F 0.4216(7) 0.4388(8) 0.1809(6) 0.062(2) Uani 0.251(4) 1 d PDU D 1
F6 F 0.5668(8) 0.5120(7) 0.3308(7) 0.049(2) Uani 0.251(4) 1 d PDU D 1
F7 F 0.4268(8) 0.3662(8) 0.3061(6) 0.0411(19) Uani 0.251(4) 1 d PDU D 1
F8 F 0.5587(9) 0.3514(8) 0.2294(8) 0.032(2) Uani 0.251(4) 1 d PDU D 1
B2' B 0.4861(9) 0.4163(8) 0.2717(7) 0.0319(9) Uani 0.355(3) 1 d PDU E 2
F5' F 0.5075(5) 0.5189(3) 0.2586(5) 0.0574(13) Uani 0.355(3) 1 d PDU E 2
F6' F 0.4874(3) 0.4305(3) 0.3697(2) 0.0473(10) Uani 0.355(3) 1 d PDU E 2
F7' F 0.3774(3) 0.3559(3) 0.2047(3) 0.0519(12) Uani 0.355(3) 1 d PDU E 2
F8' F 0.5750(7) 0.3662(7) 0.2611(6) 0.0389(16) Uani 0.355(3) 1 d PDU E 2
B2C B 0.4809(8) 0.4206(7) 0.2494(7) 0.0319(9) Uani 0.394(5) 1 d PDU F 3
F5C F 0.4298(6) 0.4867(4) 0.1963(4) 0.0491(12) Uani 0.394(5) 1 d PDU F 3
F6C F 0.5650(6) 0.4860(6) 0.3351(5) 0.064(2) Uani 0.394(5) 1 d PDU F 3
F7C F 0.3967(5) 0.3551(5) 0.2681(5) 0.0505(17) Uani 0.394(5) 1 d PDU F 3
F8C F 0.5220(5) 0.3545(4) 0.1831(5) 0.0551(14) Uani 0.394(5) 1 d PDU F 3
C1S C -0.40000(16) 0.89727(16) 0.86623(15) 0.0423(4) Uani 1 1 d . . .
H1S1 H -0.4412 0.8228 0.8236 0.063 Uiso 1 1 calc R . .
H1S2 H -0.4371 0.9474 0.8360 0.063 Uiso 1 1 calc R . .
H1S3 H -0.4034 0.9078 0.9348 0.063 Uiso 1 1 calc R . .
C2S C -0.27813(16) 0.91804(13) 0.87270(13) 0.0308(3) Uani 1 1 d . . .
N1S N -0.18259(14) 0.93452(12) 0.87891(12) 0.0385(3) Uani 1 1 d . . .
C3S C -0.3543(2) 0.76185(19) 0.32104(18) 0.0602(6) Uani 1 1 d . . .
H3S1 H -0.3105 0.7625 0.2746 0.090 Uiso 1 1 calc R . .
H3S2 H -0.4276 0.7812 0.2934 0.090 Uiso 1 1 calc R . .
H3S3 H -0.3716 0.6895 0.3281 0.090 Uiso 1 1 calc R . .
C4S C -0.28569(18) 0.83893(16) 0.41950(17) 0.0447(5) Uani 1 1 d . . .
N2S N -0.22977(19) 0.89953(15) 0.49681(16) 0.0609(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 N11 1.9803(12) . ?
Cu1 N21 1.9901(12) . ?
Cu1 N1 2.0523(12) . ?
Cu1 Cl1 2.2666(4) . ?
Cu2 N31 1.9713(11) . ?
Cu2 N41 1.9868(12) . ?
Cu2 N2 2.0601(12) . ?
Cu2 Cl2 2.2693(3) . ?
S1 C2 1.8224(16) . ?
S1 S2 2.0424(5) . ?
S2 C3 1.8242(15) . ?
C1 N1 1.4964(19) . ?
C1 C2 1.509(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.510(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N2 1.4973(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C12 N11 1.3471(19) . ?
C12 C13 1.377(2) . ?
C12 C17 1.505(2) . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(2) . ?
C15 H15 0.9500 . ?
C16 N11 1.3404(18) . ?
C16 H16 0.9500 . ?
C17 N1 1.490(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C22 N21 1.346(2) . ?
C22 C23 1.390(2) . ?
C22 C27 1.496(2) . ?
C23 C24 1.371(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(2) . ?
C25 H25 0.9500 . ?
C26 N21 1.343(2) . ?
C26 H26 0.9500 . ?
C27 N1 1.4839(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C32 N31 1.3473(18) . ?
C32 C33 1.386(2) . ?
C32 C37 1.5043(19) . ?
C33 C34 1.383(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(2) . ?
C35 H35 0.9500 . ?
C36 N31 1.3418(18) . ?
C36 H36 0.9500 . ?
C37 N2 1.4893(19) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C42 N41 1.3439(19) . ?
C42 C43 1.390(2) . ?
C42 C47 1.505(2) . ?
C43 C44 1.385(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(2) . ?
C45 H45 0.9500 . ?
C46 N41 1.3477(19) . ?
C46 H46 0.9500 . ?
C47 N2 1.4856(17) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
B1 F4 1.375(6) . ?
B1 F1 1.377(6) . ?
B1 F3 1.384(5) . ?
B1 F2 1.393(5) . ?
B1' F4' 1.342(9) . ?
B1' F3' 1.380(9) . ?
B1' F2' 1.385(9) . ?
B1' F1' 1.392(8) . ?
B1C F4C 1.361(15) . ?
B1C F1C 1.379(15) . ?
B1C F3C 1.383(15) . ?
B1C F2C 1.392(15) . ?
B2 F7 1.366(7) . ?
B2 F6 1.367(7) . ?
B2 F8 1.372(7) . ?
B2 F5 1.373(7) . ?
B2' F7' 1.373(10) . ?
B2' F6' 1.376(10) . ?
B2' F8' 1.403(10) . ?
B2' F5' 1.405(10) . ?
B2C F6C 1.335(9) . ?
B2C F7C 1.375(9) . ?
B2C F8C 1.402(9) . ?
B2C F5C 1.403(10) . ?
C1S C2S 1.461(3) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S N1S 1.141(2) . ?
C3S C4S 1.440(3) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C4S N2S 1.136(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
N11 Cu1 N21 164.80(5) . . ?
N11 Cu1 N1 81.65(5) . . ?
N21 Cu1 N1 83.23(5) . . ?
N11 Cu1 Cl1 97.94(4) . . ?
N21 Cu1 Cl1 97.20(4) . . ?
N1 Cu1 Cl1 179.10(4) . . ?
N31 Cu2 N41 165.39(5) . . ?
N31 Cu2 N2 82.10(5) . . ?
N41 Cu2 N2 83.37(5) . . ?
N31 Cu2 Cl2 97.51(4) . . ?
N41 Cu2 Cl2 97.00(4) . . ?
N2 Cu2 Cl2 179.11(4) . . ?
C2 S1 S2 102.67(6) . . ?
C3 S2 S1 103.57(5) . . ?
N1 C1 C2 115.08(13) . . ?
N1 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 S1 114.52(11) . . ?
C1 C2 H2A 108.6 . . ?
S1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
S1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 S2 113.95(10) . . ?
C4 C3 H3A 108.8 . . ?
S2 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
S2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
N2 C4 C3 115.38(12) . . ?
N2 C4 H4A 108.4 . . ?
C3 C4 H4A 108.4 . . ?
N2 C4 H4B 108.4 . . ?
C3 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
N11 C12 C13 121.11(15) . . ?
N11 C12 C17 114.60(13) . . ?
C13 C12 C17 124.28(15) . . ?
C12 C13 C14 119.24(17) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 119.60(16) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 118.62(16) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
N11 C16 C15 121.84(15) . . ?
N11 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
N1 C17 C12 107.42(12) . . ?
N1 C17 H17A 110.2 . . ?
C12 C17 H17A 110.2 . . ?
N1 C17 H17B 110.2 . . ?
C12 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
N21 C22 C23 121.54(17) . . ?
N21 C22 C27 116.83(13) . . ?
C23 C22 C27 121.51(15) . . ?
C24 C23 C22 118.93(17) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 119.60(16) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 118.89(18) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
N21 C26 C25 121.78(17) . . ?
N21 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
N1 C27 C22 111.54(12) . . ?
N1 C27 H27A 109.3 . . ?
C22 C27 H27A 109.3 . . ?
N1 C27 H27B 109.3 . . ?
C22 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
N31 C32 C33 121.22(13) . . ?
N31 C32 C37 115.04(12) . . ?
C33 C32 C37 123.74(13) . . ?
C34 C33 C32 118.85(14) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C35 C34 C33 119.63(14) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 118.93(14) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
N31 C36 C35 121.70(14) . . ?
N31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
N2 C37 C32 108.22(11) . . ?
N2 C37 H37A 110.1 . . ?
C32 C37 H37A 110.1 . . ?
N2 C37 H37B 110.1 . . ?
C32 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
N41 C42 C43 121.62(14) . . ?
N41 C42 C47 116.65(12) . . ?
C43 C42 C47 121.69(14) . . ?
C44 C43 C42 118.73(15) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C45 C44 C43 119.45(14) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 119.19(16) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
N41 C46 C45 121.65(15) . . ?
N41 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
N2 C47 C42 111.31(12) . . ?
N2 C47 H47A 109.4 . . ?
C42 C47 H47A 109.4 . . ?
N2 C47 H47B 109.4 . . ?
C42 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C27 N1 C17 112.36(13) . . ?
C27 N1 C1 112.11(12) . . ?
C17 N1 C1 108.25(12) . . ?
C27 N1 Cu1 106.52(9) . . ?
C17 N1 Cu1 104.15(9) . . ?
C1 N1 Cu1 113.24(9) . . ?
C47 N2 C37 112.68(11) . . ?
C47 N2 C4 112.32(11) . . ?
C37 N2 C4 107.79(11) . . ?
C47 N2 Cu2 105.65(8) . . ?
C37 N2 Cu2 104.23(8) . . ?
C4 N2 Cu2 113.99(9) . . ?
C16 N11 C12 119.57(13) . . ?
C16 N11 Cu1 126.25(10) . . ?
C12 N11 Cu1 113.94(10) . . ?
C26 N21 C22 119.23(13) . . ?
C26 N21 Cu1 126.88(11) . . ?
C22 N21 Cu1 113.33(11) . . ?
C36 N31 C32 119.66(12) . . ?
C36 N31 Cu2 126.17(10) . . ?
C32 N31 Cu2 114.05(9) . . ?
C42 N41 C46 119.34(13) . . ?
C42 N41 Cu2 113.28(10) . . ?
C46 N41 Cu2 127.21(10) . . ?
F4 B1 F1 110.1(5) . . ?
F4 B1 F3 111.6(5) . . ?
F1 B1 F3 109.7(5) . . ?
F4 B1 F2 107.5(4) . . ?
F1 B1 F2 109.5(6) . . ?
F3 B1 F2 108.4(4) . . ?
F4' B1' F3' 108.3(7) . . ?
F4' B1' F2' 110.6(9) . . ?
F3' B1' F2' 112.5(9) . . ?
F4' B1' F1' 109.2(7) . . ?
F3' B1' F1' 105.3(7) . . ?
F2' B1' F1' 110.8(8) . . ?
F4C B1C F1C 107.8(14) . . ?
F4C B1C F3C 109.9(14) . . ?
F1C B1C F3C 112.2(15) . . ?
F4C B1C F2C 113.1(19) . . ?
F1C B1C F2C 105.5(18) . . ?
F3C B1C F2C 108.3(19) . . ?
F7 B2 F6 110.4(6) . . ?
F7 B2 F8 109.7(6) . . ?
F6 B2 F8 109.1(6) . . ?
F7 B2 F5 109.1(6) . . ?
F6 B2 F5 108.7(6) . . ?
F8 B2 F5 109.8(6) . . ?
F7' B2' F6' 108.8(8) . . ?
F7' B2' F8' 112.7(7) . . ?
F6' B2' F8' 107.6(7) . . ?
F7' B2' F5' 109.3(7) . . ?
F6' B2' F5' 107.7(7) . . ?
F8' B2' F5' 110.7(8) . . ?
F6C B2C F7C 112.4(7) . . ?
F6C B2C F8C 113.8(8) . . ?
F7C B2C F8C 108.0(7) . . ?
F6C B2C F5C 107.0(7) . . ?
F7C B2C F5C 109.4(7) . . ?
F8C B2C F5C 105.9(6) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
N1S C2S C1S 179.23(18) . . ?
C4S C3S H3S1 109.5 . . ?
C4S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C4S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
N2S C4S C3S 178.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 S1 S2 C3 -81.95(7) . . . . ?
N1 C1 C2 S1 -68.47(15) . . . . ?
S2 S1 C2 C1 -61.26(12) . . . . ?
S1 S2 C3 C4 -63.03(11) . . . . ?
S2 C3 C4 N2 -65.92(15) . . . . ?
N11 C12 C13 C14 0.8(3) . . . . ?
C17 C12 C13 C14 -179.53(18) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 N11 0.4(2) . . . . ?
N11 C12 C17 N1 -34.32(18) . . . . ?
C13 C12 C17 N1 146.00(17) . . . . ?
N21 C22 C23 C24 1.6(2) . . . . ?
C27 C22 C23 C24 -174.36(15) . . . . ?
C22 C23 C24 C25 -1.4(3) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C24 C25 C26 N21 1.7(2) . . . . ?
N21 C22 C27 N1 18.14(19) . . . . ?
C23 C22 C27 N1 -165.74(14) . . . . ?
N31 C32 C33 C34 1.0(2) . . . . ?
C37 C32 C33 C34 -179.59(14) . . . . ?
C32 C33 C34 C35 -0.5(2) . . . . ?
C33 C34 C35 C36 -0.3(2) . . . . ?
C34 C35 C36 N31 0.8(2) . . . . ?
N31 C32 C37 N2 -31.93(17) . . . . ?
C33 C32 C37 N2 148.59(14) . . . . ?
N41 C42 C43 C44 -0.9(2) . . . . ?
C47 C42 C43 C44 -178.38(14) . . . . ?
C42 C43 C44 C45 -0.5(2) . . . . ?
C43 C44 C45 C46 1.3(2) . . . . ?
C44 C45 C46 N41 -0.8(2) . . . . ?
N41 C42 C47 N2 20.17(18) . . . . ?
C43 C42 C47 N2 -162.20(13) . . . . ?
C22 C27 N1 C17 -143.02(13) . . . . ?
C22 C27 N1 C1 94.80(15) . . . . ?
C22 C27 N1 Cu1 -29.59(15) . . . . ?
C12 C17 N1 C27 159.26(13) . . . . ?
C12 C17 N1 C1 -76.40(14) . . . . ?
C12 C17 N1 Cu1 44.38(13) . . . . ?
C2 C1 N1 C27 -76.13(16) . . . . ?
C2 C1 N1 C17 159.37(12) . . . . ?
C2 C1 N1 Cu1 44.43(15) . . . . ?
N11 Cu1 N1 C27 -152.98(11) . . . . ?
N21 Cu1 N1 C27 25.40(10) . . . . ?
N11 Cu1 N1 C17 -34.03(9) . . . . ?
N21 Cu1 N1 C17 144.35(10) . . . . ?
N11 Cu1 N1 C1 83.34(11) . . . . ?
N21 Cu1 N1 C1 -98.28(11) . . . . ?
C42 C47 N2 C37 -144.84(12) . . . . ?
C42 C47 N2 C4 93.19(14) . . . . ?
C42 C47 N2 Cu2 -31.66(13) . . . . ?
C32 C37 N2 C47 155.99(12) . . . . ?
C32 C37 N2 C4 -79.51(13) . . . . ?
C32 C37 N2 Cu2 41.94(12) . . . . ?
C3 C4 N2 C47 -76.40(15) . . . . ?
C3 C4 N2 C37 158.89(12) . . . . ?
C3 C4 N2 Cu2 43.72(15) . . . . ?
N31 Cu2 N2 C47 -151.60(10) . . . . ?
N41 Cu2 N2 C47 26.90(9) . . . . ?
N31 Cu2 N2 C37 -32.65(8) . . . . ?
N41 Cu2 N2 C37 145.86(9) . . . . ?
N31 Cu2 N2 C4 84.59(10) . . . . ?
N41 Cu2 N2 C4 -96.90(10) . . . . ?
C15 C16 N11 C12 -0.1(2) . . . . ?
C15 C16 N11 Cu1 173.84(11) . . . . ?
C13 C12 N11 C16 -0.5(2) . . . . ?
C17 C12 N11 C16 179.77(13) . . . . ?
C13 C12 N11 Cu1 -175.17(15) . . . . ?
C17 C12 N11 Cu1 5.14(17) . . . . ?
N21 Cu1 N11 C16 -163.30(16) . . . . ?
N1 Cu1 N11 C16 -157.15(12) . . . . ?
Cl1 Cu1 N11 C16 22.04(12) . . . . ?
N21 Cu1 N11 C12 10.9(2) . . . . ?
N1 Cu1 N11 C12 17.06(11) . . . . ?
Cl1 Cu1 N11 C12 -163.75(10) . . . . ?
C25 C26 N21 C22 -1.6(2) . . . . ?
C25 C26 N21 Cu1 169.22(11) . . . . ?
C23 C22 N21 C26 -0.1(2) . . . . ?
C27 C22 N21 C26 176.01(13) . . . . ?
C23 C22 N21 Cu1 -172.08(12) . . . . ?
C27 C22 N21 Cu1 4.04(17) . . . . ?
N11 Cu1 N21 C26 177.80(16) . . . . ?
N1 Cu1 N21 C26 171.68(13) . . . . ?
Cl1 Cu1 N21 C26 -7.52(12) . . . . ?
N11 Cu1 N21 C22 -11.0(2) . . . . ?
N1 Cu1 N21 C22 -17.08(10) . . . . ?
Cl1 Cu1 N21 C22 163.72(10) . . . . ?
C35 C36 N31 C32 -0.3(2) . . . . ?
C35 C36 N31 Cu2 175.46(10) . . . . ?
C33 C32 N31 C36 -0.6(2) . . . . ?
C37 C32 N31 C36 179.93(12) . . . . ?
C33 C32 N31 Cu2 -176.83(11) . . . . ?
C37 C32 N31 Cu2 3.68(16) . . . . ?
N41 Cu2 N31 C36 -164.77(16) . . . . ?
N2 Cu2 N31 C36 -158.88(12) . . . . ?
Cl2 Cu2 N31 C36 21.92(12) . . . . ?
N41 Cu2 N31 C32 11.2(2) . . . . ?
N2 Cu2 N31 C32 17.09(10) . . . . ?
Cl2 Cu2 N31 C32 -162.11(9) . . . . ?
C43 C42 N41 C46 1.4(2) . . . . ?
C47 C42 N41 C46 179.06(13) . . . . ?
C43 C42 N41 Cu2 -174.18(11) . . . . ?
C47 C42 N41 Cu2 3.46(16) . . . . ?
C45 C46 N41 C42 -0.6(2) . . . . ?
C45 C46 N41 Cu2 174.31(11) . . . . ?
N31 Cu2 N41 C42 -11.8(2) . . . . ?
N2 Cu2 N41 C42 -17.69(10) . . . . ?
Cl2 Cu2 N41 C42 161.50(9) . . . . ?
N31 Cu2 N41 C46 173.00(16) . . . . ?
N2 Cu2 N41 C46 167.12(12) . . . . ?
Cl2 Cu2 N41 C46 -13.69(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.050

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 158 42 ' '
_platon_squeeze_details          
;
;


####################################################################### 
# 
# 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_[CuII2(L2SSL2)(Cl)2]n(ClO4)2n
_database_code_depnum_ccdc_archive 'CCDC 1043173'
_audit_update_record             
;
2015-01-12 deposited with the CCDC.
2015-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H18 Cl Cu N3 S, Cl O4'
_chemical_formula_sum            'C15 H18 Cl2 Cu N3 O4 S'
_chemical_formula_weight         470.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   21.2487(5)
_cell_length_b                   12.6146(2)
_cell_length_c                   14.6206(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.200(3)
_cell_angle_gamma                90
_cell_volume                     3677.92(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    7421
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      26.36

_exptl_crystal_description       'small block'
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.618
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            13583
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.192
_diffrn_reflns_theta_max         26.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3708
_reflns_number_gt                3303
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0448P)²+7.6184P]
 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         3708
_refine_ls_number_parameters     282
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0930
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.48381(2) 0.87489(2) 0.05021(2) 0.02071(11) Uani 1 1 d . . . . .
Cl1 Cl 0.53924(3) 1.02236(5) 0.12367(5) 0.02702(16) Uani 1 1 d . . . . .
S1 S 0.52776(3) 0.73528(5) 0.20542(5) 0.02590(16) Uani 1 1 d . . . . .
C1 C 0.42060(14) 0.6656(2) 0.0441(2) 0.0267(6) Uani 1 1 d . . . . .
H1A H 0.3990 0.6030 0.0048 0.032 Uiso 1 1 calc R U . . .
H1B H 0.3908 0.6907 0.0787 0.032 Uiso 1 1 calc R U . . .
C2 C 0.48647(15) 0.6313(2) 0.1188(2) 0.0289(6) Uani 1 1 d . . . . .
H2A H 0.5169 0.6080 0.0845 0.035 Uiso 1 1 calc R U . . .
H2B H 0.4783 0.5697 0.1552 0.035 Uiso 1 1 calc R U . . .
C12 C 0.53200(14) 0.7256(2) -0.0553(2) 0.0271(6) Uani 1 1 d . . . . .
C13 C 0.57020(17) 0.6698(2) -0.0992(3) 0.0368(7) Uani 1 1 d . . . . .
H13 H 0.5495 0.6254 -0.1539 0.044 Uiso 1 1 calc R U . . .
C14 C 0.63920(18) 0.6803(3) -0.0613(3) 0.0430(8) Uani 1 1 d . . . . .
H14 H 0.6669 0.6453 -0.0909 0.052 Uiso 1 1 calc R U . . .
C15 C 0.66650(15) 0.7415(3) 0.0186(3) 0.0413(8) Uani 1 1 d . . . . .
H15 H 0.7139 0.7471 0.0466 0.050 Uiso 1 1 calc R U . . .
C16 C 0.62616(14) 0.7973(2) 0.0611(2) 0.0313(6) Uani 1 1 d . . . . .
C17 C 0.45716(14) 0.7137(2) -0.0946(2) 0.0282(6) Uani 1 1 d . . . . .
H17A H 0.4387 0.7546 -0.1559 0.034 Uiso 1 1 calc R U . . .
H17B H 0.4456 0.6382 -0.1098 0.034 Uiso 1 1 calc R U . . .
C18 C 0.65903(16) 0.8564(3) 0.1505(3) 0.0434(8) Uani 1 1 d . . . . .
H18A H 0.6691 0.9283 0.1342 0.065 Uiso 1 1 calc R U . . .
H18B H 0.7008 0.8207 0.1885 0.065 Uiso 1 1 calc R U . . .
H18C H 0.6293 0.8601 0.1888 0.065 Uiso 1 1 calc R U . . .
C22 C 0.34143(14) 0.8709(2) -0.0054(2) 0.0267(6) Uani 1 1 d . . . . .
C23 C 0.27667(15) 0.8924(2) -0.0081(2) 0.0353(7) Uani 1 1 d . . . . .
H23 H 0.2391 0.8586 -0.0542 0.042 Uiso 1 1 calc R U . . .
C24 C 0.26828(17) 0.9654(3) 0.0590(3) 0.0396(8) Uani 1 1 d . . . . .
H24 H 0.2245 0.9819 0.0582 0.048 Uiso 1 1 calc R U . . .
C25 C 0.32297(17) 1.0135(3) 0.1261(3) 0.0380(7) Uani 1 1 d . . . . .
H25 H 0.3176 1.0618 0.1727 0.046 Uiso 1 1 calc R U . . .
C26 C 0.38559(17) 0.9896(2) 0.1239(2) 0.0339(7) Uani 1 1 d . . . . .
H26 H 0.4237 1.0229 0.1693 0.041 Uiso 1 1 calc R U . . .
C27 C 0.35805(13) 0.7972(2) -0.0742(2) 0.0272(6) Uani 1 1 d . . . . .
H27A H 0.3573 0.8363 -0.1333 0.033 Uiso 1 1 calc R U . . .
H27B H 0.3244 0.7396 -0.0942 0.033 Uiso 1 1 calc R U . . .
N1 N 0.42641(11) 0.75157(17) -0.02381(17) 0.0233(5) Uani 1 1 d . . . . .
N11 N 0.55861(11) 0.79131(17) 0.02057(17) 0.0241(5) Uani 1 1 d . . . . .
N21 N 0.39450(11) 0.92011(18) 0.05901(17) 0.0250(5) Uani 1 1 d . . . . .
Cl2 Cl 0.3287(8) 0.4934(11) -0.2393(14) 0.035(2) Uani 0.34(4) 1 d D U P A 1
O1 O 0.2703(10) 0.4275(18) -0.257(2) 0.036(3) Uani 0.34(4) 1 d D U P A 1
O2 O 0.3628(10) 0.4673(19) -0.3049(17) 0.028(3) Uani 0.34(4) 1 d D U P A 1
O3 O 0.3042(15) 0.6006(13) -0.254(2) 0.056(4) Uani 0.34(4) 1 d D U P A 1
O4 O 0.3701(13) 0.482(2) -0.1395(16) 0.039(4) Uani 0.34(4) 1 d D U P A 1
Cl2' Cl 0.3344(3) 0.4901(5) -0.2264(7) 0.0250(9) Uani 0.66(4) 1 d D U P A 2
O1' O 0.2771(7) 0.4237(12) -0.2616(13) 0.058(3) Uani 0.66(4) 1 d D U P A 2
O2' O 0.3756(7) 0.4776(13) -0.2856(11) 0.041(2) Uani 0.66(4) 1 d D U P A 2
O3' O 0.3176(4) 0.6003(6) -0.2283(10) 0.039(2) Uani 0.66(4) 1 d D U P A 2
O4' O 0.3735(6) 0.4607(11) -0.1274(8) 0.0345(19) Uani 0.66(4) 1 d D U P A 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 N21 2.028(2) . ?
Cu1 N1 2.041(2) . ?
Cu1 N11 2.074(2) . ?
Cu1 Cl1 2.2644(7) . ?
Cu1 Cl1 2.7428(8) 5_675 ?
Cu1 S1 2.7676(7) . ?
Cl1 Cu1 2.7428(8) 5_675 ?
S1 C2 1.824(3) . ?
S1 S1 2.0378(13) 2_655 ?
C1 N1 1.504(3) . ?
C1 C2 1.511(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C12 N11 1.344(4) . ?
C12 C13 1.388(4) . ?
C12 C17 1.500(4) . ?
C13 C14 1.383(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.353(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.409(4) . ?
C15 H15 0.9500 . ?
C16 N11 1.353(4) . ?
C16 C18 1.457(5) . ?
C17 N1 1.481(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 N21 1.346(4) . ?
C22 C23 1.390(4) . ?
C22 C27 1.498(4) . ?
C23 C24 1.401(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(4) . ?
C25 H25 0.9500 . ?
C26 N21 1.352(4) . ?
C26 H26 0.9500 . ?
C27 N1 1.498(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
Cl2 O2 1.426(12) . ?
Cl2 O4 1.427(12) . ?
Cl2 O3 1.439(12) . ?
Cl2 O1 1.440(12) . ?
Cl2' O1' 1.419(7) . ?
Cl2' O3' 1.434(6) . ?
Cl2' O2' 1.439(7) . ?
Cl2' O4' 1.446(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 Cu1 N1 81.20(9) . . ?
N21 Cu1 N11 163.29(9) . . ?
N1 Cu1 N11 82.10(9) . . ?
N21 Cu1 Cl1 94.80(7) . . ?
N1 Cu1 Cl1 174.37(7) . . ?
N11 Cu1 Cl1 101.90(6) . . ?
N21 Cu1 Cl1 93.12(7) . 5_675 ?
N1 Cu1 Cl1 89.20(7) . 5_675 ?
N11 Cu1 Cl1 87.19(7) . 5_675 ?
Cl1 Cu1 Cl1 87.05(2) . 5_675 ?
N21 Cu1 S1 100.67(7) . . ?
N1 Cu1 S1 85.43(7) . . ?
N11 Cu1 S1 77.40(7) . . ?
Cl1 Cu1 S1 99.26(3) . . ?
Cl1 Cu1 S1 164.24(2) 5_675 . ?
Cu1 Cl1 Cu1 92.95(2) . 5_675 ?
C2 S1 S1 101.43(10) . 2_655 ?
C2 S1 Cu1 86.74(10) . . ?
S1 S1 Cu1 114.75(3) 2_655 . ?
N1 C1 C2 114.6(2) . . ?
N1 C1 H1A 108.6 . . ?
C2 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 S1 113.56(18) . . ?
C1 C2 H2A 108.9 . . ?
S1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
S1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
N11 C12 C13 123.3(3) . . ?
N11 C12 C17 117.8(2) . . ?
C13 C12 C17 119.0(3) . . ?
C14 C13 C12 118.3(3) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
N11 C16 C15 119.6(3) . . ?
N11 C16 C18 121.9(3) . . ?
C15 C16 C18 118.4(3) . . ?
N1 C17 C12 111.4(2) . . ?
N1 C17 H17A 109.3 . . ?
C12 C17 H17A 109.3 . . ?
N1 C17 H17B 109.3 . . ?
C12 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N21 C22 C23 120.8(3) . . ?
N21 C22 C27 114.9(2) . . ?
C23 C22 C27 124.3(3) . . ?
C22 C23 C24 118.2(3) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 118.2(3) . . ?
C26 C25 H25 120.9 . . ?
C24 C25 H25 120.9 . . ?
N21 C26 C25 122.0(3) . . ?
N21 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C22 C27 N1 108.8(2) . . ?
C22 C27 H27A 109.9 . . ?
N1 C27 H27A 109.9 . . ?
C22 C27 H27B 109.9 . . ?
N1 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
C17 N1 C27 111.6(2) . . ?
C17 N1 C1 112.6(2) . . ?
C27 N1 C1 108.4(2) . . ?
C17 N1 Cu1 106.82(16) . . ?
C27 N1 Cu1 105.54(16) . . ?
C1 N1 Cu1 111.72(17) . . ?
C12 N11 C16 118.5(2) . . ?
C12 N11 Cu1 110.60(17) . . ?
C16 N11 Cu1 130.8(2) . . ?
C22 N21 C26 120.2(2) . . ?
C22 N21 Cu1 113.72(18) . . ?
C26 N21 Cu1 126.0(2) . . ?
O2 Cl2 O4 112.7(14) . . ?
O2 Cl2 O3 111.2(14) . . ?
O4 Cl2 O3 108.0(13) . . ?
O2 Cl2 O1 110.5(13) . . ?
O4 Cl2 O1 108.4(14) . . ?
O3 Cl2 O1 105.7(14) . . ?
O1' Cl2' O3' 112.9(8) . . ?
O1' Cl2' O2' 110.0(7) . . ?
O3' Cl2' O2' 107.1(7) . . ?
O1' Cl2' O4' 109.7(8) . . ?
O3' Cl2' O4' 108.8(6) . . ?
O2' Cl2' O4' 108.3(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 S1 64.7(3) . . . . ?
S1 S1 C2 C1 76.3(2) 2_655 . . . ?
Cu1 S1 C2 C1 -38.30(19) . . . . ?
N11 C12 C13 C14 1.7(5) . . . . ?
C17 C12 C13 C14 -179.1(3) . . . . ?
C12 C13 C14 C15 2.2(5) . . . . ?
C13 C14 C15 C16 -2.4(5) . . . . ?
C14 C15 C16 N11 -1.2(5) . . . . ?
C14 C15 C16 C18 176.3(3) . . . . ?
N11 C12 C17 N1 -17.6(3) . . . . ?
C13 C12 C17 N1 163.1(3) . . . . ?
N21 C22 C23 C24 -1.0(4) . . . . ?
C27 C22 C23 C24 -178.2(3) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C23 C24 C25 C26 1.4(5) . . . . ?
C24 C25 C26 N21 -0.8(5) . . . . ?
N21 C22 C27 N1 30.8(3) . . . . ?
C23 C22 C27 N1 -151.9(3) . . . . ?
C12 C17 N1 C27 148.1(2) . . . . ?
C12 C17 N1 C1 -89.8(3) . . . . ?
C12 C17 N1 Cu1 33.2(3) . . . . ?
C22 C27 N1 C17 -157.6(2) . . . . ?
C22 C27 N1 C1 77.9(3) . . . . ?
C22 C27 N1 Cu1 -41.9(2) . . . . ?
C2 C1 N1 C17 71.3(3) . . . . ?
C2 C1 N1 C27 -164.8(2) . . . . ?
C2 C1 N1 Cu1 -49.0(3) . . . . ?
C13 C12 N11 C16 -5.3(4) . . . . ?
C17 C12 N11 C16 175.5(2) . . . . ?
C13 C12 N11 Cu1 171.6(2) . . . . ?
C17 C12 N11 Cu1 -7.7(3) . . . . ?
C15 C16 N11 C12 4.9(4) . . . . ?
C18 C16 N11 C12 -172.5(3) . . . . ?
C15 C16 N11 Cu1 -171.2(2) . . . . ?
C18 C16 N11 Cu1 11.4(4) . . . . ?
C23 C22 N21 C26 1.7(4) . . . . ?
C27 C22 N21 C26 179.1(2) . . . . ?
C23 C22 N21 Cu1 179.4(2) . . . . ?
C27 C22 N21 Cu1 -3.1(3) . . . . ?
C25 C26 N21 C22 -0.8(4) . . . . ?
C25 C26 N21 Cu1 -178.2(2) . . . . ?

_refine_diff_density_max         0.868
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.083

_shelxl_version_number           2013-2

