#------------------------------------------------------------------------------
#$Date: 2025-08-22 14:50:14 +0200 (Fri, 22 Aug 2025) $
#$Revision: 301863 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/20/48/7204824.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7204824
loop_
_publ_author_name
'Holmes, Kathryn E.'
'Kelly, Paul F.'
'Elsegood, Mark R. J.'
_publ_section_title
;
 Concomitant polymorphism of [Cu(Ph2SNH)4][PF6]2
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              56
_journal_paper_doi               10.1039/b316215j
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'C48 H44 Cu F12 N4 P2 S4'
_chemical_formula_weight         1158.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   'geom except NH coords freely refined'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.481(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3809(6)
_cell_length_b                   19.8714(8)
_cell_length_c                   18.1471(8)
_cell_measurement_reflns_used    15134
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.96
_cell_measurement_theta_min      2.30
_cell_volume                     5043.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44175
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.05
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2364
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         12185
_refine_ls_number_restraints     415
_refine_ls_restrained_S_all      3.740
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0394P)²+5.9416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                8861
_reflns_number_total             12185
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b316215j.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7204824
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'
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 0.76153(7) 0.17880(5) 0.99968(6) 0.0229(3) Uani 1 1 d . . .
N1 N 0.8638(5) 0.2456(4) 1.0299(4) 0.0275(16) Uani 1 1 d D . .
H1A H 0.917(6) 0.237(5) 1.050(6) 0.041 Uiso 1 1 d D . .
S1 S 0.85736(14) 0.31831(10) 0.99164(12) 0.0241(4) Uani 1 1 d . . .
C1 C 0.9044(6) 0.3791(4) 1.0639(5) 0.0261(18) Uani 1 1 d . . .
C2 C 0.9181(7) 0.3616(5) 1.1391(5) 0.033(2) Uani 1 1 d . . .
H2 H 0.9089 0.3165 1.1532 0.039 Uiso 1 1 calc R . .
C3 C 0.9456(8) 0.4113(6) 1.1943(6) 0.043(2) Uani 1 1 d . . .
H3 H 0.9556 0.4001 1.2464 0.051 Uiso 1 1 calc R . .
C4 C 0.9583(7) 0.4765(5) 1.1731(6) 0.044(3) Uani 1 1 d . . .
H4 H 0.9774 0.5101 1.2108 0.053 Uiso 1 1 calc R . .
C5 C 0.9436(8) 0.4936(5) 1.0977(7) 0.043(3) Uani 1 1 d . . .
H5 H 0.9523 0.5388 1.0838 0.052 Uiso 1 1 calc R . .
C6 C 0.9162(7) 0.4450(5) 1.0420(6) 0.035(2) Uani 1 1 d . . .
H6 H 0.9057 0.4565 0.9899 0.042 Uiso 1 1 calc R . .
C7 C 0.9406(6) 0.3245(4) 0.9326(5) 0.0262(17) Uani 1 1 d . . .
C8 C 0.9004(8) 0.3301(5) 0.8554(5) 0.036(2) Uani 1 1 d . . .
H8 H 0.8330 0.3331 0.8369 0.043 Uiso 1 1 calc R . .
C9 C 0.9609(9) 0.3310(6) 0.8062(6) 0.048(3) Uani 1 1 d . . .
H9 H 0.9351 0.3360 0.7533 0.057 Uiso 1 1 calc R . .
C10 C 1.0578(9) 0.3249(5) 0.8333(7) 0.049(3) Uani 1 1 d . . .
H10 H 1.0984 0.3248 0.7988 0.058 Uiso 1 1 calc R . .
C11 C 1.0974(8) 0.3189(5) 0.9103(7) 0.042(2) Uani 1 1 d . . .
H11 H 1.1646 0.3145 0.9283 0.051 Uiso 1 1 calc R . .
C12 C 1.0385(6) 0.3192(4) 0.9610(6) 0.0315(19) Uani 1 1 d . . .
H12 H 1.0647 0.3159 1.0140 0.038 Uiso 1 1 calc R . .
N2 N 0.6544(5) 0.2413(4) 0.9977(5) 0.0306(17) Uani 1 1 d D . .
H2A H 0.601(6) 0.232(6) 0.977(6) 0.046 Uiso 1 1 d D . .
S2 S 0.66231(15) 0.31145(11) 1.04172(12) 0.0249(5) Uani 1 1 d . . .
C13 C 0.5759(6) 0.3142(4) 1.0983(5) 0.0260(17) Uani 1 1 d . . .
C14 C 0.6105(7) 0.3185(5) 1.1763(5) 0.035(2) Uani 1 1 d . . .
H14 H 0.6773 0.3198 1.1980 0.041 Uiso 1 1 calc R . .
C15 C 0.5450(8) 0.3210(6) 1.2220(6) 0.043(3) Uani 1 1 d . . .
H15 H 0.5672 0.3246 1.2754 0.052 Uiso 1 1 calc R . .
C16 C 0.4483(8) 0.3183(5) 1.1900(6) 0.041(2) Uani 1 1 d . . .
H16 H 0.4042 0.3197 1.2216 0.049 Uiso 1 1 calc R . .
C17 C 0.4150(7) 0.3134(5) 1.1124(6) 0.038(2) Uani 1 1 d . . .
H17 H 0.3482 0.3110 1.0910 0.045 Uiso 1 1 calc R . .
C18 C 0.4785(7) 0.3118(5) 1.0658(5) 0.032(2) Uani 1 1 d . . .
H18 H 0.4559 0.3092 1.0123 0.039 Uiso 1 1 calc R . .
C19 C 0.6172(6) 0.3787(4) 0.9772(5) 0.0275(18) Uani 1 1 d . . .
C20 C 0.6326(9) 0.4432(5) 1.0050(6) 0.052(3) Uani 1 1 d . . .
H20 H 0.6662 0.4506 1.0559 0.062 Uiso 1 1 calc R . .
C21 C 0.5989(10) 0.4973(6) 0.9582(7) 0.061(3) Uani 1 1 d . . .
H21 H 0.6088 0.5419 0.9773 0.073 Uiso 1 1 calc R . .
C22 C 0.5514(8) 0.4866(6) 0.8846(7) 0.049(3) Uani 1 1 d . . .
H22 H 0.5282 0.5237 0.8525 0.059 Uiso 1 1 calc R . .
C23 C 0.5372(9) 0.4224(6) 0.8572(6) 0.052(3) Uani 1 1 d . . .
H23 H 0.5040 0.4153 0.8061 0.062 Uiso 1 1 calc R . .
C24 C 0.5708(8) 0.3673(6) 0.9029(6) 0.043(2) Uani 1 1 d . . .
H24 H 0.5619 0.3228 0.8833 0.052 Uiso 1 1 calc R . .
N3 N 0.6794(6) 0.1220(4) 0.9233(5) 0.0331(18) Uani 1 1 d D . .
H3A H 0.629(6) 0.135(6) 0.901(6) 0.050 Uiso 1 1 d D . .
S3 S 0.70438(14) 0.04984(10) 0.89465(12) 0.0252(5) Uani 1 1 d . . .
C25 C 0.6067(6) -0.0065(4) 0.8949(5) 0.0270(18) Uani 1 1 d . . .
C26 C 0.5186(7) 0.0191(6) 0.8981(6) 0.041(2) Uani 1 1 d . . .
H26 H 0.5084 0.0663 0.8990 0.049 Uiso 1 1 calc R . .
C27 C 0.4451(8) -0.0257(7) 0.8998(7) 0.057(3) Uani 1 1 d . . .
H27 H 0.3838 -0.0090 0.9017 0.068 Uiso 1 1 calc R . .
C28 C 0.4604(9) -0.0941(7) 0.8989(6) 0.054(3) Uani 1 1 d . . .
H28 H 0.4094 -0.1244 0.8996 0.065 Uiso 1 1 calc R . .
C29 C 0.5491(9) -0.1188(6) 0.8968(6) 0.047(3) Uani 1 1 d . . .
H29 H 0.5593 -0.1660 0.8965 0.057 Uiso 1 1 calc R . .
C30 C 0.6240(8) -0.0749(5) 0.8952(6) 0.037(2) Uani 1 1 d . . .
H30 H 0.6857 -0.0916 0.8943 0.044 Uiso 1 1 calc R . .
C31 C 0.6977(6) 0.0550(4) 0.7941(5) 0.0255(17) Uani 1 1 d . . .
C32 C 0.6856(7) 0.1165(5) 0.7581(6) 0.034(2) Uani 1 1 d . . .
H32 H 0.6751 0.1559 0.7846 0.041 Uiso 1 1 calc R . .
C33 C 0.6892(8) 0.1199(5) 0.6822(6) 0.040(2) Uani 1 1 d . . .
H33 H 0.6801 0.1618 0.6564 0.049 Uiso 1 1 calc R . .
C34 C 0.7058(7) 0.0626(5) 0.6443(6) 0.040(2) Uani 1 1 d . . .
H34 H 0.7081 0.0653 0.5925 0.048 Uiso 1 1 calc R . .
C35 C 0.7191(7) 0.0013(5) 0.6813(6) 0.037(2) Uani 1 1 d . . .
H35 H 0.7311 -0.0378 0.6550 0.045 Uiso 1 1 calc R . .
C36 C 0.7151(7) -0.0031(5) 0.7566(5) 0.032(2) Uani 1 1 d . . .
H36 H 0.7240 -0.0452 0.7822 0.038 Uiso 1 1 calc R . .
N4 N 0.8497(5) 0.1077(4) 1.0484(5) 0.0332(18) Uani 1 1 d D . .
H4A H 0.898(6) 0.119(6) 1.076(6) 0.050 Uiso 1 1 d D . .
S4 S 0.81203(15) 0.03915(11) 1.07731(13) 0.0268(5) Uani 1 1 d . . .
C37 C 0.9031(7) -0.0238(4) 1.0888(5) 0.031(2) Uani 1 1 d . . .
C38 C 0.8843(11) -0.0801(6) 1.0445(6) 0.064(4) Uani 1 1 d . . .
H38 H 0.8253 -0.0849 1.0081 0.077 Uiso 1 1 calc R . .
C39 C 0.9546(14) -0.1307(6) 1.0542(7) 0.079(5) Uani 1 1 d . . .
H39 H 0.9431 -0.1698 1.0232 0.095 Uiso 1 1 calc R . .
C40 C 1.0372(11) -0.1250(6) 1.1060(8) 0.064(4) Uani 1 1 d . . .
H40 H 1.0836 -0.1598 1.1114 0.076 Uiso 1 1 calc R . .
C41 C 1.0554(8) -0.0687(6) 1.1517(9) 0.059(4) Uani 1 1 d . . .
H41 H 1.1135 -0.0654 1.1892 0.071 Uiso 1 1 calc R . .
C42 C 0.9891(7) -0.0171(5) 1.1430(8) 0.048(3) Uani 1 1 d . . .
H42 H 1.0019 0.0223 1.1734 0.058 Uiso 1 1 calc R . .
C43 C 0.8044(6) 0.0480(5) 1.1741(5) 0.0301(19) Uani 1 1 d . . .
C44 C 0.7909(7) -0.0093(5) 1.2142(6) 0.038(2) Uani 1 1 d . . .
H44 H 0.7944 -0.0527 1.1931 0.045 Uiso 1 1 calc R . .
C45 C 0.7722(9) -0.0026(7) 1.2854(6) 0.054(3) Uani 1 1 d . . .
H45 H 0.7620 -0.0415 1.3130 0.065 Uiso 1 1 calc R . .
C46 C 0.7684(9) 0.0600(8) 1.3158(7) 0.063(4) Uani 1 1 d . . .
H46 H 0.7556 0.0643 1.3646 0.076 Uiso 1 1 calc R . .
C47 C 0.7828(9) 0.1166(7) 1.2765(8) 0.062(4) Uani 1 1 d . . .
H47 H 0.7806 0.1598 1.2987 0.074 Uiso 1 1 calc R . .
C48 C 0.8007(7) 0.1114(6) 1.2043(7) 0.044(3) Uani 1 1 d . . .
H48 H 0.8100 0.1504 1.1768 0.053 Uiso 1 1 calc R . .
P1 P 0.62736(17) 0.31893(12) 0.68458(14) 0.0325(6) Uani 1 1 d D . .
F1 F 0.7299(5) 0.2867(4) 0.6917(5) 0.075(2) Uani 1 1 d D . .
F2 F 0.6501(6) 0.3757(4) 0.6296(4) 0.066(2) Uani 1 1 d D . .
F3 F 0.5847(5) 0.2715(3) 0.6131(4) 0.0551(17) Uani 1 1 d D . .
F4 F 0.6690(5) 0.3661(3) 0.7556(3) 0.0486(16) Uani 1 1 d D . .
F5 F 0.5236(4) 0.3507(3) 0.6775(4) 0.0549(17) Uani 1 1 d D . .
F6 F 0.6031(5) 0.2630(3) 0.7391(4) 0.0585(18) Uani 1 1 d D . .
P2 P 0.3456(10) 0.1954(8) 0.8881(10) 0.051(3) Uani 0.60(3) 1 d PD A 1
F7 F 0.3209(14) 0.1922(14) 0.9678(12) 0.114(10) Uani 0.60(3) 1 d PD A 1
F8 F 0.3717(19) 0.199(3) 0.8153(14) 0.24(3) Uani 0.60(3) 1 d PD A 1
F9 F 0.3318(18) 0.1196(10) 0.886(3) 0.17(2) Uani 0.60(3) 1 d PD A 1
F10 F 0.4524(11) 0.1871(10) 0.9305(15) 0.080(7) Uani 0.60(3) 1 d PD A 1
F11 F 0.351(2) 0.2723(10) 0.9019(14) 0.108(10) Uani 0.60(3) 1 d PD A 1
F12 F 0.2348(14) 0.2036(16) 0.8491(13) 0.097(11) Uani 0.60(3) 1 d PD A 1
P2X P 0.3576(18) 0.2000(11) 0.8617(14) 0.056(6) Uani 0.40(3) 1 d PD A 2
F7X F 0.4690(17) 0.1899(16) 0.873(4) 0.15(2) Uani 0.40(3) 1 d PD A 2
F8X F 0.360(5) 0.1698(18) 0.9379(17) 0.24(4) Uani 0.40(3) 1 d PD A 2
F9X F 0.379(4) 0.2710(13) 0.891(2) 0.16(3) Uani 0.40(3) 1 d PD A 2
F10X F 0.346(2) 0.1278(12) 0.832(2) 0.092(13) Uani 0.40(3) 1 d PD A 2
F11X F 0.251(2) 0.211(2) 0.845(2) 0.105(17) Uani 0.40(3) 1 d PD A 2
F12X F 0.3531(17) 0.2247(11) 0.7815(14) 0.064(8) Uani 0.40(3) 1 d PD A 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N3 Cu1 N1 151.4(4) . . ?
N3 Cu1 N4 97.1(3) . . ?
N1 Cu1 N4 89.9(3) . . ?
N3 Cu1 N2 90.6(3) . . ?
N1 Cu1 N2 96.4(3) . . ?
N4 Cu1 N2 151.6(4) . . ?
S1 N1 Cu1 121.8(4) . . ?
N1 S1 C7 110.1(4) . . ?
N1 S1 C1 108.5(4) . . ?
C7 S1 C1 101.6(4) . . ?
C2 C1 C6 121.4(8) . . ?
C2 C1 S1 119.8(7) . . ?
C6 C1 S1 118.4(7) . . ?
C1 C2 C3 119.0(9) . . ?
C4 C3 C2 120.0(10) . . ?
C3 C4 C5 120.6(10) . . ?
C4 C5 C6 120.3(10) . . ?
C5 C6 C1 118.7(9) . . ?
C12 C7 C8 121.9(9) . . ?
C12 C7 S1 122.4(7) . . ?
C8 C7 S1 115.5(7) . . ?
C9 C8 C7 118.4(10) . . ?
C10 C9 C8 120.4(10) . . ?
C9 C10 C11 120.9(10) . . ?
C10 C11 C12 119.9(10) . . ?
C7 C12 C11 118.5(9) . . ?
S2 N2 Cu1 125.1(4) . . ?
N2 S2 C13 109.6(4) . . ?
N2 S2 C19 110.5(4) . . ?
C13 S2 C19 99.1(4) . . ?
C18 C13 C14 121.5(8) . . ?
C18 C13 S2 121.5(7) . . ?
C14 C13 S2 117.1(7) . . ?
C13 C14 C15 118.5(9) . . ?
C16 C15 C14 120.3(10) . . ?
C15 C16 C17 120.6(9) . . ?
C16 C17 C18 120.3(10) . . ?
C17 C18 C13 118.9(9) . . ?
C24 C19 C20 120.8(9) . . ?
C24 C19 S2 122.4(7) . . ?
C20 C19 S2 116.8(7) . . ?
C19 C20 C21 119.7(11) . . ?
C22 C21 C20 120.1(11) . . ?
C23 C22 C21 119.8(10) . . ?
C22 C23 C24 121.2(11) . . ?
C19 C24 C23 118.4(10) . . ?
S3 N3 Cu1 127.3(4) . . ?
N3 S3 C25 108.9(4) . . ?
N3 S3 C31 108.4(4) . . ?
C25 S3 C31 100.4(4) . . ?
C26 C25 C30 122.0(9) . . ?
C26 C25 S3 119.8(7) . . ?
C30 C25 S3 118.2(7) . . ?
C25 C26 C27 118.4(10) . . ?
C28 C27 C26 120.6(11) . . ?
C29 C28 C27 120.2(10) . . ?
C28 C29 C30 120.3(11) . . ?
C25 C30 C29 118.5(10) . . ?
C32 C31 C36 121.4(9) . . ?
C32 C31 S3 120.1(7) . . ?
C36 C31 S3 118.2(7) . . ?
C31 C32 C33 118.8(9) . . ?
C34 C33 C32 120.3(9) . . ?
C33 C34 C35 120.4(10) . . ?
C36 C35 C34 120.2(9) . . ?
C35 C36 C31 118.9(9) . . ?
S4 N4 Cu1 121.8(4) . . ?
N4 S4 C37 109.8(4) . . ?
N4 S4 C43 109.9(5) . . ?
C37 S4 C43 99.5(4) . . ?
C38 C37 C42 120.9(10) . . ?
C38 C37 S4 117.7(9) . . ?
C42 C37 S4 121.3(7) . . ?
C37 C38 C39 118.3(12) . . ?
C40 C39 C38 121.4(12) . . ?
C39 C40 C41 120.3(11) . . ?
C40 C41 C42 120.2(13) . . ?
C41 C42 C37 118.9(11) . . ?
C48 C43 C44 121.0(10) . . ?
C48 C43 S4 119.8(8) . . ?
C44 C43 S4 118.8(7) . . ?
C45 C44 C43 119.5(10) . . ?
C46 C45 C44 119.8(12) . . ?
C45 C46 C47 120.8(12) . . ?
C46 C47 C48 120.5(11) . . ?
C43 C48 C47 118.3(11) . . ?
F6 P1 F1 90.1(5) . . ?
F6 P1 F2 179.1(5) . . ?
F1 P1 F2 90.8(5) . . ?
F6 P1 F4 90.3(4) . . ?
F1 P1 F4 90.3(4) . . ?
F2 P1 F4 89.8(4) . . ?
F6 P1 F5 89.5(4) . . ?
F1 P1 F5 179.4(5) . . ?
F2 P1 F5 89.7(4) . . ?
F4 P1 F5 90.0(4) . . ?
F6 P1 F3 89.7(4) . . ?
F1 P1 F3 90.1(4) . . ?
F2 P1 F3 90.3(4) . . ?
F4 P1 F3 179.6(4) . . ?
F5 P1 F3 89.6(4) . . ?
F8 P2 F9 94.6(19) . . ?
F8 P2 F11 95(2) . . ?
F9 P2 F11 170(2) . . ?
F8 P2 F10 91.2(16) . . ?
F9 P2 F10 90.9(12) . . ?
F11 P2 F10 90.9(13) . . ?
F8 P2 F7 178.2(17) . . ?
F9 P2 F7 86.0(17) . . ?
F11 P2 F7 84.6(15) . . ?
F10 P2 F7 87.1(11) . . ?
F8 P2 F12 92.0(14) . . ?
F9 P2 F12 88.8(14) . . ?
F11 P2 F12 88.8(14) . . ?
F10 P2 F12 176.8(16) . . ?
F7 P2 F12 89.7(13) . . ?
F8X P2X F11X 93(2) . . ?
F8X P2X F9X 95(2) . . ?
F11X P2X F9X 93(2) . . ?
F8X P2X F12X 175(2) . . ?
F11X P2X F12X 87.1(18) . . ?
F9X P2X F12X 89.8(18) . . ?
F8X P2X F10X 86.0(19) . . ?
F11X P2X F10X 93(2) . . ?
F9X P2X F10X 174(3) . . ?
F12X P2X F10X 89.2(17) . . ?
F8X P2X F7X 91(2) . . ?
F11X P2X F7X 176(2) . . ?
F9X P2X F7X 87(2) . . ?
F12X P2X F7X 89.0(18) . . ?
F10X P2X F7X 87.0(18) . . ?
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 N3 1.956(8) . ?
Cu1 N1 1.962(7) . ?
Cu1 N4 1.965(8) . ?
Cu1 N2 1.972(8) . ?
N1 S1 1.596(7) . ?
S1 C7 1.787(9) . ?
S1 C1 1.794(9) . ?
C1 C2 1.377(13) . ?
C1 C6 1.390(12) . ?
C2 C3 1.395(14) . ?
C3 C4 1.376(16) . ?
C4 C5 1.377(16) . ?
C5 C6 1.387(14) . ?
C7 C12 1.386(12) . ?
C7 C8 1.390(12) . ?
C8 C9 1.385(15) . ?
C9 C10 1.371(17) . ?
C10 C11 1.385(16) . ?
C11 C12 1.389(14) . ?
N2 S2 1.598(8) . ?
S2 C13 1.789(9) . ?
S2 C19 1.795(9) . ?
C13 C18 1.387(12) . ?
C13 C14 1.389(12) . ?
C14 C15 1.392(14) . ?
C15 C16 1.377(15) . ?
C16 C17 1.380(15) . ?
C17 C18 1.383(13) . ?
C19 C24 1.377(13) . ?
C19 C20 1.377(14) . ?
C20 C21 1.384(15) . ?
C21 C22 1.369(17) . ?
C22 C23 1.368(17) . ?
C23 C24 1.390(15) . ?
N3 S3 1.594(8) . ?
S3 C25 1.798(9) . ?
S3 C31 1.807(9) . ?
C25 C26 1.378(13) . ?
C25 C30 1.382(13) . ?
C26 C27 1.387(15) . ?
C27 C28 1.379(18) . ?
C28 C29 1.376(17) . ?
C29 C30 1.392(14) . ?
C31 C32 1.377(12) . ?
C31 C36 1.394(12) . ?
C32 C33 1.392(14) . ?
C33 C34 1.378(15) . ?
C34 C35 1.383(14) . ?
C35 C36 1.383(13) . ?
N4 S4 1.599(8) . ?
S4 C37 1.787(9) . ?
S4 C43 1.793(10) . ?
C37 C38 1.367(14) . ?
C37 C42 1.396(15) . ?
C38 C39 1.408(18) . ?
C39 C40 1.34(2) . ?
C40 C41 1.380(19) . ?
C41 C42 1.384(15) . ?
C43 C48 1.380(13) . ?
C43 C44 1.390(14) . ?
C44 C45 1.385(15) . ?
C45 C46 1.367(18) . ?
C46 C47 1.37(2) . ?
C47 C48 1.397(17) . ?
P1 F6 1.581(7) . ?
P1 F1 1.585(7) . ?
P1 F2 1.589(7) . ?
P1 F4 1.593(6) . ?
P1 F5 1.598(6) . ?
P1 F3 1.605(6) . ?
P2 F8 1.46(2) . ?
P2 F9 1.52(2) . ?
P2 F11 1.55(2) . ?
P2 F10 1.558(18) . ?
P2 F7 1.57(2) . ?
P2 F12 1.59(2) . ?
P2X F8X 1.50(2) . ?
P2X F11X 1.51(3) . ?
P2X F9X 1.52(3) . ?
P2X F12X 1.52(2) . ?
P2X F10X 1.53(3) . ?
P2X F7X 1.58(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A F3 0.79(7) 2.42(7) 3.202(10) 171(11) 4_666
N2 H2A F10 0.79(7) 2.29(8) 3.070(17) 169(11) .
N2 H2A F7X 0.79(7) 2.49(9) 3.23(4) 156(11) .
N3 H3A F7X 0.79(7) 2.49(8) 3.24(3) 161(11) .
N4 H4A F5 0.78(7) 2.34(8) 3.112(10) 167(12) 4_666
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139195528
