#------------------------------------------------------------------------------
#$Date: 2019-12-17 12:15:57 +0200 (Tue, 17 Dec 2019) $
#$Revision: 245260 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/66/1556623.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_1556623
loop_
_publ_author_name
'Nohara, I.'
'Prescimone, A.'
'Housecroft, C.E.'
'Constable, E.C.'
_publ_section_title
;
 Softening the Donor-Set: From [Cu(PP)(NN)][PF6] to [Cu(PP)(NS)][PF6]
;
_journal_name_full               Inorganics
_journal_page_first              11
_journal_paper_doi               10.3390/inorganics7010011
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C46 H43 Cu1 F6 N1 O1 P3 S1'
_chemical_formula_sum            'C46 H43 Cu F6 N O P3 S'
_chemical_formula_weight         928.37
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 107.7455(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8102(4)
_cell_length_b                   18.4985(6)
_cell_length_c                   18.0974(6)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    123
_cell_measurement_theta_max      70
_cell_measurement_theta_min      3
_cell_volume                     4403.3(2)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25698
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         70.321
_diffrn_reflns_theta_min         3.505
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.699
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.93
_refine_diff_density_min         -0.93
_refine_ls_goodness_of_fit_ref   0.9911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7893
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.0007891
_refine_ls_shift/su_mean         0.0000347
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 3.08 4.03 1.06 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1388
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1388
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                6739
_reflns_number_total             7939
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            ISN106_123K.cif
_cod_data_source_block           ISN106_123K
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C46 H43 Cu1 F6 N1 O1 P3 S1'
_cod_database_code               1556623
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.2603(2) 0.70886(17) 0.68272(19) 0.0340 1.0000 Uani . . . . . .
C2 C 0.2306(3) 0.7803(2) 0.6731(3) 0.0543 1.0000 Uani . . . . . .
C3 C 0.1290(4) 0.7959(2) 0.6626(4) 0.0749 1.0000 Uani . . . . . .
C4 C 0.0641(3) 0.7417(2) 0.6667(3) 0.0628 1.0000 Uani . . . . . .
C5 C 0.0999(2) 0.67117(17) 0.6790(2) 0.0352 1.0000 Uani . . . . . .
C6 C 0.0311(2) 0.61096(16) 0.6868(2) 0.0341 1.0000 Uani . . . . . .
C7 C 0.0021(2) 0.45737(16) 0.69356(19) 0.0313 1.0000 Uani . . . . . .
C8 C 0.0476(3) 0.45432(19) 0.7808(2) 0.0412 1.0000 Uani . . . . . .
C9 C -0.1117(2) 0.47450(19) 0.6695(2) 0.0407 1.0000 Uani . . . . . .
C10 C 0.0204(3) 0.38654(18) 0.6571(2) 0.0414 1.0000 Uani . . . . . .
C11 C 0.2172(2) 0.59129(17) 0.89585(17) 0.0306 1.0000 Uani . . . . . .
C12 C 0.1654(2) 0.59514(19) 0.9509(2) 0.0394 1.0000 Uani . . . . . .
C13 C 0.1750(3) 0.5400(2) 1.0041(2) 0.0440 1.0000 Uani . . . . . .
C14 C 0.2368(3) 0.4812(2) 1.0043(2) 0.0417 1.0000 Uani . . . . . .
C15 C 0.2888(2) 0.47734(17) 0.94964(17) 0.0317 1.0000 Uani . . . . . .
C16 C 0.2790(2) 0.53159(15) 0.89530(15) 0.0237 1.0000 Uani . . . . . .
C17 C 0.4051(2) 0.44078(15) 0.83286(15) 0.0241 1.0000 Uani . . . . . .
C18 C 0.3470(2) 0.38010(16) 0.80102(17) 0.0299 1.0000 Uani . . . . . .
C19 C 0.3896(3) 0.31144(17) 0.81077(19) 0.0361 1.0000 Uani . . . . . .
C20 C 0.4921(3) 0.30331(17) 0.85072(18) 0.0355 1.0000 Uani . . . . . .
C21 C 0.5505(2) 0.36296(17) 0.88182(17) 0.0331 1.0000 Uani . . . . . .
C22 C 0.5075(2) 0.43144(16) 0.87363(16) 0.0266 1.0000 Uani . . . . . .
C23 C 0.44324(19) 0.59459(14) 0.85436(15) 0.0230 1.0000 Uani . . . . . .
C24 C 0.4734(2) 0.61838(15) 0.93097(16) 0.0253 1.0000 Uani . . . . . .
C25 C 0.5482(2) 0.67091(15) 0.95647(16) 0.0287 1.0000 Uani . . . . . .
C26 C 0.5926(2) 0.70186(16) 0.90556(18) 0.0327 1.0000 Uani . . . . . .
C27 C 0.5636(2) 0.67914(16) 0.82874(18) 0.0324 1.0000 Uani . . . . . .
C28 C 0.4915(2) 0.62566(15) 0.80442(16) 0.0242 1.0000 Uani . . . . . .
C29 C 0.5155(2) 0.54115(16) 0.71397(16) 0.0265 1.0000 Uani . . . . . .
C30 C 0.6155(2) 0.52730(18) 0.75469(17) 0.0311 1.0000 Uani . . . . . .
C31 C 0.6605(2) 0.4642(2) 0.73884(18) 0.0370 1.0000 Uani . . . . . .
C32 C 0.6060(3) 0.4170(2) 0.68308(19) 0.0410 1.0000 Uani . . . . . .
C33 C 0.5052(2) 0.43193(19) 0.64170(17) 0.0346 1.0000 Uani . . . . . .
C34 C 0.4581(2) 0.49452(16) 0.65654(15) 0.0253 1.0000 Uani . . . . . .
C35 C 0.3275(2) 0.59434(15) 0.54825(15) 0.0254 1.0000 Uani . . . . . .
C36 C 0.4176(2) 0.62003(16) 0.53647(17) 0.0298 1.0000 Uani . . . . . .
C37 C 0.4150(3) 0.68020(17) 0.49095(19) 0.0371 1.0000 Uani . . . . . .
C38 C 0.3243(3) 0.71593(17) 0.45630(19) 0.0408 1.0000 Uani . . . . . .
C39 C 0.2347(3) 0.69051(17) 0.4669(2) 0.0405 1.0000 Uani . . . . . .
C40 C 0.2379(2) 0.63071(17) 0.51304(17) 0.0327 1.0000 Uani . . . . . .
C41 C 0.2850(2) 0.44360(15) 0.53768(15) 0.0252 1.0000 Uani . . . . . .
C42 C 0.3162(2) 0.44158(16) 0.47104(17) 0.0301 1.0000 Uani . . . . . .
C43 C 0.2895(2) 0.38376(17) 0.41991(17) 0.0322 1.0000 Uani . . . . . .
C44 C 0.2311(2) 0.32803(17) 0.43432(18) 0.0338 1.0000 Uani . . . . . .
C45 C 0.1986(2) 0.32959(17) 0.49994(18) 0.0346 1.0000 Uani . . . . . .
C46 C 0.2260(2) 0.38731(16) 0.55157(17) 0.0294 1.0000 Uani . . . . . .
Cu1 Cu 0.24040(3) 0.54576(2) 0.69585(2) 0.0229 1.0000 Uani . . . . . .
S1 S 0.06530(5) 0.52629(4) 0.64964(4) 0.0276 1.0000 Uani . . . . . .
N1 N 0.19717(18) 0.65499(13) 0.68570(14) 0.0273 1.0000 Uani . . . . . .
P1 P 0.34093(5) 0.52810(4) 0.81878(4) 0.0214 1.0000 Uani . . . . . .
O1 O 0.46519(14) 0.60301(11) 0.72702(11) 0.0262 1.0000 Uani . . . . . .
P2 P 0.32408(5) 0.51629(4) 0.60906(4) 0.0222 1.0000 Uani . . . . . .
P3 P -0.12920(7) 0.68432(4) 0.83411(5) 0.0390 1.0000 Uani . . . . . .
F4 F -0.0727(2) 0.61006(14) 0.83244(19) 0.0763 1.0000 Uani . . . . . .
F3 F -0.0846(3) 0.71962(16) 0.7701(2) 0.0996 1.0000 Uani . . . . . .
F6 F -0.1858(3) 0.65083(14) 0.88811(19) 0.0813 1.0000 Uani . . . . . .
F1 F -0.18966(18) 0.75833(11) 0.83381(13) 0.0534 1.0000 Uani . . . . . .
F2 F -0.0411(2) 0.71518(17) 0.9011(2) 0.1006 1.0000 Uani . . . . . .
F5 F -0.2233(3) 0.65747(15) 0.76163(16) 0.0813 1.0000 Uani . . . . . .
H11 H 0.3291 0.6973 0.6880 0.0432 1.0000 Uiso R . . . . .
H21 H 0.2780 0.8176 0.6733 0.0667 1.0000 Uiso R . . . . .
H31 H 0.1050 0.8442 0.6530 0.0858 1.0000 Uiso R . . . . .
H41 H -0.0053 0.7519 0.6609 0.0738 1.0000 Uiso R . . . . .
H61 H 0.0362 0.6051 0.7400 0.0433 1.0000 Uiso R . . . . .
H62 H -0.0369 0.6231 0.6583 0.0433 1.0000 Uiso R . . . . .
H81 H 0.1180 0.4435 0.7936 0.0502 1.0000 Uiso R . . . . .
H82 H 0.0389 0.4998 0.8023 0.0502 1.0000 Uiso R . . . . .
H83 H 0.0145 0.4179 0.8012 0.0502 1.0000 Uiso R . . . . .
H91 H -0.1381 0.4759 0.6146 0.0513 1.0000 Uiso R . . . . .
H92 H -0.1217 0.5201 0.6902 0.0513 1.0000 Uiso R . . . . .
H93 H -0.1460 0.4382 0.6891 0.0513 1.0000 Uiso R . . . . .
H101 H -0.0087 0.3892 0.6024 0.0514 1.0000 Uiso R . . . . .
H102 H -0.0097 0.3477 0.6766 0.0514 1.0000 Uiso R . . . . .
H103 H 0.0915 0.3786 0.6695 0.0514 1.0000 Uiso R . . . . .
H111 H 0.2104 0.6287 0.8586 0.0380 1.0000 Uiso R . . . . .
H121 H 0.1238 0.6358 0.9516 0.0473 1.0000 Uiso R . . . . .
H131 H 0.1390 0.5426 1.0411 0.0541 1.0000 Uiso R . . . . .
H141 H 0.2436 0.4437 1.0413 0.0502 1.0000 Uiso R . . . . .
H151 H 0.3315 0.4371 0.9495 0.0395 1.0000 Uiso R . . . . .
H181 H 0.2774 0.3861 0.7721 0.0369 1.0000 Uiso R . . . . .
H191 H 0.3488 0.2703 0.7908 0.0442 1.0000 Uiso R . . . . .
H201 H 0.5225 0.2567 0.8562 0.0444 1.0000 Uiso R . . . . .
H211 H 0.6206 0.3570 0.9094 0.0409 1.0000 Uiso R . . . . .
H221 H 0.5480 0.4721 0.8957 0.0326 1.0000 Uiso R . . . . .
H241 H 0.4422 0.5982 0.9664 0.0321 1.0000 Uiso R . . . . .
H251 H 0.5691 0.6854 1.0093 0.0351 1.0000 Uiso R . . . . .
H261 H 0.6424 0.7387 0.9227 0.0401 1.0000 Uiso R . . . . .
H271 H 0.5935 0.7003 0.7931 0.0394 1.0000 Uiso R . . . . .
H301 H 0.6531 0.5604 0.7928 0.0376 1.0000 Uiso R . . . . .
H311 H 0.7294 0.4539 0.7666 0.0454 1.0000 Uiso R . . . . .
H321 H 0.6369 0.3738 0.6729 0.0496 1.0000 Uiso R . . . . .
H331 H 0.4680 0.3993 0.6028 0.0422 1.0000 Uiso R . . . . .
H361 H 0.4802 0.5960 0.5601 0.0378 1.0000 Uiso R . . . . .
H371 H 0.4760 0.6974 0.4832 0.0465 1.0000 Uiso R . . . . .
H381 H 0.3233 0.7575 0.4252 0.0493 1.0000 Uiso R . . . . .
H391 H 0.1721 0.7144 0.4428 0.0492 1.0000 Uiso R . . . . .
H401 H 0.1768 0.6137 0.5207 0.0410 1.0000 Uiso R . . . . .
H421 H 0.3559 0.4801 0.4610 0.0367 1.0000 Uiso R . . . . .
H431 H 0.3115 0.3826 0.3751 0.0406 1.0000 Uiso R . . . . .
H441 H 0.2129 0.2885 0.3993 0.0412 1.0000 Uiso R . . . . .
H451 H 0.1579 0.2914 0.5093 0.0432 1.0000 Uiso R . . . . .
H461 H 0.2042 0.3883 0.5965 0.0365 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu -1.9646 0.5888 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . N1 . 123.2(3) yes
C2 . C1 . H11 . 118.5 no
N1 . C1 . H11 . 118.3 no
C1 . C2 . C3 . 117.8(3) yes
C1 . C2 . H21 . 121.2 no
C3 . C2 . H21 . 121.0 no
C2 . C3 . C4 . 119.6(3) yes
C2 . C3 . H31 . 120.1 no
C4 . C3 . H31 . 120.3 no
C3 . C4 . C5 . 119.5(3) yes
C3 . C4 . H41 . 120.3 no
C5 . C4 . H41 . 120.2 no
C4 . C5 . C6 . 120.5(3) yes
C4 . C5 . N1 . 121.4(3) yes
C6 . C5 . N1 . 118.1(3) yes
C5 . C6 . S1 . 111.2(2) yes
C5 . C6 . H61 . 109.1 no
S1 . C6 . H61 . 109.1 no
C5 . C6 . H62 . 108.9 no
S1 . C6 . H62 . 109.1 no
H61 . C6 . H62 . 109.5 no
C8 . C7 . C9 . 111.6(3) yes
C8 . C7 . C10 . 110.4(3) yes
C9 . C7 . C10 . 110.3(3) yes
C8 . C7 . S1 . 111.9(2) yes
C9 . C7 . S1 . 108.2(2) yes
C10 . C7 . S1 . 104.1(2) yes
C7 . C8 . H81 . 109.4 no
C7 . C8 . H82 . 109.3 no
H81 . C8 . H82 . 109.5 no
C7 . C8 . H83 . 109.7 no
H81 . C8 . H83 . 109.5 no
H82 . C8 . H83 . 109.5 no
C7 . C9 . H91 . 109.6 no
C7 . C9 . H92 . 109.3 no
H91 . C9 . H92 . 109.5 no
C7 . C9 . H93 . 109.4 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
C7 . C10 . H101 . 109.4 no
C7 . C10 . H102 . 109.9 no
H101 . C10 . H102 . 109.5 no
C7 . C10 . H103 . 109.1 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C12 . C11 . C16 . 119.5(3) yes
C12 . C11 . H111 . 120.5 no
C16 . C11 . H111 . 119.9 no
C11 . C12 . C13 . 120.0(3) yes
C11 . C12 . H121 . 119.7 no
C13 . C12 . H121 . 120.3 no
C12 . C13 . C14 . 120.8(3) yes
C12 . C13 . H131 . 119.7 no
C14 . C13 . H131 . 119.6 no
C13 . C14 . C15 . 119.4(3) yes
C13 . C14 . H141 . 120.4 no
C15 . C14 . H141 . 120.2 no
C14 . C15 . C16 . 120.6(3) yes
C14 . C15 . H151 . 119.8 no
C16 . C15 . H151 . 119.5 no
C11 . C16 . C15 . 119.7(3) yes
C11 . C16 . P1 . 117.3(2) yes
C15 . C16 . P1 . 123.0(2) yes
C18 . C17 . C22 . 118.8(3) yes
C18 . C17 . P1 . 117.4(2) yes
C22 . C17 . P1 . 123.8(2) yes
C17 . C18 . C19 . 121.0(3) yes
C17 . C18 . H181 . 119.3 no
C19 . C18 . H181 . 119.7 no
C18 . C19 . C20 . 119.4(3) yes
C18 . C19 . H191 . 120.4 no
C20 . C19 . H191 . 120.2 no
C19 . C20 . C21 . 120.1(3) yes
C19 . C20 . H201 . 120.0 no
C21 . C20 . H201 . 119.8 no
C20 . C21 . C22 . 120.5(3) yes
C20 . C21 . H211 . 119.7 no
C22 . C21 . H211 . 119.8 no
C17 . C22 . C21 . 120.2(3) yes
C17 . C22 . H221 . 119.8 no
C21 . C22 . H221 . 120.0 no
C24 . C23 . C28 . 117.2(2) yes
C24 . C23 . P1 . 121.7(2) yes
C28 . C23 . P1 . 121.1(2) yes
C23 . C24 . C25 . 121.2(3) yes
C23 . C24 . H241 . 119.3 no
C25 . C24 . H241 . 119.6 no
C24 . C25 . C26 . 120.4(3) yes
C24 . C25 . H251 . 119.9 no
C26 . C25 . H251 . 119.7 no
C25 . C26 . C27 . 119.5(3) yes
C25 . C26 . H261 . 120.3 no
C27 . C26 . H261 . 120.2 no
C26 . C27 . C28 . 119.8(3) yes
C26 . C27 . H271 . 120.2 no
C28 . C27 . H271 . 120.0 no
C23 . C28 . C27 . 121.9(3) yes
C23 . C28 . O1 . 119.6(2) yes
C27 . C28 . O1 . 118.5(2) yes
C30 . C29 . C34 . 122.2(3) yes
C30 . C29 . O1 . 122.1(3) yes
C34 . C29 . O1 . 115.7(2) yes
C29 . C30 . C31 . 118.9(3) yes
C29 . C30 . H301 . 120.4 no
C31 . C30 . H301 . 120.7 no
C30 . C31 . C32 . 120.4(3) yes
C30 . C31 . H311 . 119.8 no
C32 . C31 . H311 . 119.8 no
C31 . C32 . C33 . 120.3(3) yes
C31 . C32 . H321 . 120.0 no
C33 . C32 . H321 . 119.8 no
C32 . C33 . C34 . 120.6(3) yes
C32 . C33 . H331 . 119.9 no
C34 . C33 . H331 . 119.4 no
C29 . C34 . C33 . 117.7(3) yes
C29 . C34 . P2 . 118.4(2) yes
C33 . C34 . P2 . 123.8(2) yes
C36 . C35 . C40 . 118.3(3) yes
C36 . C35 . P2 . 123.1(2) yes
C40 . C35 . P2 . 118.6(2) yes
C35 . C36 . C37 . 120.0(3) yes
C35 . C36 . H361 . 119.9 no
C37 . C36 . H361 . 120.1 no
C36 . C37 . C38 . 120.7(3) yes
C36 . C37 . H371 . 119.7 no
C38 . C37 . H371 . 119.5 no
C37 . C38 . C39 . 119.7(3) yes
C37 . C38 . H381 . 120.2 no
C39 . C38 . H381 . 120.1 no
C38 . C39 . C40 . 119.2(3) yes
C38 . C39 . H391 . 120.2 no
C40 . C39 . H391 . 120.5 no
C35 . C40 . C39 . 121.9(3) yes
C35 . C40 . H401 . 118.8 no
C39 . C40 . H401 . 119.2 no
C42 . C41 . C46 . 119.1(3) yes
C42 . C41 . P2 . 121.7(2) yes
C46 . C41 . P2 . 119.1(2) yes
C41 . C42 . C43 . 120.4(3) yes
C41 . C42 . H421 . 119.5 no
C43 . C42 . H421 . 120.2 no
C42 . C43 . C44 . 120.1(3) yes
C42 . C43 . H431 . 119.8 no
C44 . C43 . H431 . 120.1 no
C43 . C44 . C45 . 120.3(3) yes
C43 . C44 . H441 . 119.9 no
C45 . C44 . H441 . 119.8 no
C44 . C45 . C46 . 119.8(3) yes
C44 . C45 . H451 . 119.9 no
C46 . C45 . H451 . 120.3 no
C45 . C46 . C41 . 120.4(3) yes
C45 . C46 . H461 . 119.9 no
C41 . C46 . H461 . 119.7 no
S1 . Cu1 . N1 . 83.17(7) yes
S1 . Cu1 . P1 . 126.12(3) yes
N1 . Cu1 . P1 . 107.37(7) yes
S1 . Cu1 . P2 . 113.79(3) yes
N1 . Cu1 . P2 . 111.10(7) yes
P1 . Cu1 . P2 . 110.81(3) yes
C7 . S1 . C6 . 102.93(14) yes
C7 . S1 . Cu1 . 121.62(10) yes
C6 . S1 . Cu1 . 95.28(10) yes
C5 . N1 . C1 . 118.4(3) yes
C5 . N1 . Cu1 . 118.1(2) yes
C1 . N1 . Cu1 . 123.4(2) yes
C16 . P1 . C23 . 101.38(12) yes
C16 . P1 . C17 . 104.11(13) yes
C23 . P1 . C17 . 104.80(12) yes
C16 . P1 . Cu1 . 116.74(9) yes
C23 . P1 . Cu1 . 115.15(9) yes
C17 . P1 . Cu1 . 113.12(9) yes
C28 . O1 . C29 . 115.1(2) yes
C34 . P2 . C41 . 102.03(13) yes
C34 . P2 . C35 . 104.38(13) yes
C41 . P2 . C35 . 102.25(12) yes
C34 . P2 . Cu1 . 112.38(9) yes
C41 . P2 . Cu1 . 124.03(10) yes
C35 . P2 . Cu1 . 109.75(9) yes
F4 . P3 . F3 . 92.26(17) yes
F4 . P3 . F6 . 90.67(15) yes
F3 . P3 . F6 . 172.7(2) yes
F4 . P3 . F1 . 178.12(15) yes
F3 . P3 . F1 . 87.94(15) yes
F6 . P3 . F1 . 88.92(13) yes
F4 . P3 . F2 . 93.47(16) yes
F3 . P3 . F2 . 91.8(2) yes
F6 . P3 . F2 . 94.7(2) yes
F1 . P3 . F2 . 88.40(14) yes
F4 . P3 . F5 . 89.82(16) yes
F3 . P3 . F5 . 85.96(19) yes
F6 . P3 . F5 . 87.37(19) yes
F1 . P3 . F5 . 88.33(15) yes
F2 . P3 . F5 . 176.11(18) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.379(5) yes
C1 . N1 . 1.336(4) yes
C1 . H11 . 0.950 no
C2 . C3 . 1.388(6) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.363(6) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.388(5) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.498(4) yes
C5 . N1 . 1.346(4) yes
C6 . S1 . 1.823(3) yes
C6 . H61 . 0.950 no
C6 . H62 . 0.950 no
C7 . C8 . 1.511(5) yes
C7 . C9 . 1.531(4) yes
C7 . C10 . 1.523(4) yes
C7 . S1 . 1.856(3) yes
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C8 . H83 . 0.950 no
C9 . H91 . 0.950 no
C9 . H92 . 0.950 no
C9 . H93 . 0.950 no
C10 . H101 . 0.950 no
C10 . H102 . 0.950 no
C10 . H103 . 0.950 no
C11 . C12 . 1.393(4) yes
C11 . C16 . 1.398(4) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.381(5) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.381(5) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.390(4) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.383(4) yes
C15 . H151 . 0.950 no
C16 . P1 . 1.837(3) yes
C17 . C18 . 1.398(4) yes
C17 . C22 . 1.392(4) yes
C17 . P1 . 1.822(3) yes
C18 . C19 . 1.388(4) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.388(5) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.381(5) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.388(4) yes
C21 . H211 . 0.950 no
C22 . H221 . 0.950 no
C23 . C24 . 1.392(4) yes
C23 . C28 . 1.400(4) yes
C23 . P1 . 1.836(3) yes
C24 . C25 . 1.391(4) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.377(4) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.390(4) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.377(4) yes
C27 . H271 . 0.950 no
C28 . O1 . 1.400(3) yes
C29 . C30 . 1.377(4) yes
C29 . C34 . 1.396(4) yes
C29 . O1 . 1.395(3) yes
C30 . C31 . 1.393(5) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.372(5) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.392(4) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.394(4) yes
C33 . H331 . 0.950 no
C34 . P2 . 1.832(3) yes
C35 . C36 . 1.407(4) yes
C35 . C40 . 1.382(4) yes
C35 . P2 . 1.825(3) yes
C36 . C37 . 1.379(4) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.385(5) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.392(5) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.378(4) yes
C39 . H391 . 0.950 no
C40 . H401 . 0.950 no
C41 . C42 . 1.400(4) yes
C41 . C46 . 1.391(4) yes
C41 . P2 . 1.828(3) yes
C42 . C43 . 1.389(4) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.382(5) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.391(5) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.393(4) yes
C45 . H451 . 0.950 no
C46 . H461 . 0.950 no
Cu1 . S1 . 2.3332(7) yes
Cu1 . N1 . 2.099(2) yes
Cu1 . P1 . 2.2584(7) yes
Cu1 . P2 . 2.2817(8) yes
P3 . F4 . 1.585(2) yes
P3 . F3 . 1.607(3) yes
P3 . F6 . 1.554(2) yes
P3 . F1 . 1.603(2) yes
P3 . F2 . 1.542(3) yes
P3 . F5 . 1.617(3) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C1 . H11 . O1 . 146 0.95 2.50 3.332(5) yes
