#------------------------------------------------------------------------------
#$Date: 2019-05-21 14:26:13 +0300 (Tue, 21 May 2019) $
#$Revision: 215354 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/85/4108591.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_4108591
loop_
_publ_author_name
'Tamara D. Hamilton'
'Giannis S. Papaefstathiou'
'Tomislav Friščić'
'Dejan-Krešimir Bučar'
'Leonard R. MacGillivray'
_publ_section_title
;
 Onion-Shell Metal-Organic Polyhedra (MOPs): A General Approach to
 Decorate the Exteriors of MOPs using Principles of Supramolecular
 Chemistry
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14366
_journal_page_last               14367
_journal_paper_doi               10.1021/ja804863u
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety
;
'(C144 H120 Cu6 N24) 12(C1 F3 S1 O3) 1.333 (C1 H4 O1)'
;
_chemical_formula_sum            'C164 H152 Cu6 F36 N24 O44 S12'
_chemical_formula_weight         4613.06
_chemical_name_common            2
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   20.846(3)
_cell_length_b                   20.846(3)
_cell_length_c                   50.333(10)
_cell_measurement_temperature    293(2)
_cell_volume                     18942(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            28410
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.8530
_exptl_absorpt_correction_T_min  0.7810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowiski & Minor, 1997)'
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             7038
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0082(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7364
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.1603
_refine_ls_R_factor_gt           0.1318
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1534P)²+193.0428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3318
_refine_ls_wR_factor_ref         0.3493
_reflns_number_gt                5605
_reflns_number_total             7364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja804863u_si_001_1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
 Replacing the _cod_related_optimal_structure data name with the shorter
 version (_cod_related_optimal_struct) that is formally defined in the
 'cif_cod' dictionary.

 Antanas Vaitkus,
 2018-11-16

 Removed the _cod_suboptimal_structure data item in preparation for
 its deprecation. The fact that the structure is a suboptimal one
 should be derived from the presence of the _cod_related_optimal_struct
 data item.

 Antanas Vaitkus,
 2019-05-21
;
_cod_original_cell_volume        18941(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_related_optimal_struct      4108628
_cod_database_code               4108591
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.44335(5) 0.46706(5) 0.098038(19) 0.0507(5) Uani 1 1 d . . .
S1 S 0.61808(13) 0.51094(15) 0.07267(6) 0.0754(8) Uani 1 1 d D . .
S2 S 0.3333 0.6667 0.04476(8) 0.0657(10) Uani 1 3 d SD . .
S3 S 0.0094(6) 0.1361(7) 0.1004(4) 0.205(6) Uani 0.50 1 d PD . .
O5 O 0.0134(14) 0.2046(8) 0.0965(9) 0.23(2) Uani 0.50 1 d PD . .
O6 O 0.0713(14) 0.1354(15) 0.1107(10) 0.26(2) Uani 0.50 1 d PD . .
O7 O -0.0604(12) 0.077(2) 0.1077(10) 0.32(3) Uani 0.50 1 d PDU . .
S4 S 0.3763(5) 0.6639(8) 0.1801(4) 0.138(8) Uani 0.17 1 d PD . 1
O8 O 0.4063(8) 0.6620(13) 0.1560(4) 0.44(4) Uani 0.33 1 d PDU . 1
O9 O 0.2629(12) 0.6689(10) 0.1283(5) 0.147(13) Uani 0.17 1 d PDU . 1
C28 C 0.3763(5) 0.6639(8) 0.1801(4) 0.138(8) Uani 0.17 1 d PD . 2
F8 F 0.4063(8) 0.6620(13) 0.1560(4) 0.44(4) Uani 0.33 1 d PDU . 2
F9 F 0.2629(12) 0.6689(10) 0.1283(5) 0.147(13) Uani 0.17 1 d PD . 2
F1 F 0.6986(6) 0.4674(6) 0.0482(3) 0.190(6) Uani 1 1 d . . .
F2 F 0.6351(8) 0.3996(8) 0.0791(4) 0.225(8) Uani 1 1 d . . .
F3 F 0.5816(9) 0.3987(8) 0.0429(3) 0.227(8) Uani 1 1 d . . .
F4 F 0.3958(13) 0.6757(15) 0.0014(4) 0.331(14) Uani 1 1 d . . .
F5 F -0.040(3) 0.125(2) 0.0536(8) 0.29(2) Uani 0.50 1 d PDU . .
F6 F 0.0812(17) 0.1855(13) 0.0625(9) 0.250(18) Uani 0.50 1 d PD . .
F7 F 0.009(3) 0.060(2) 0.0644(16) 0.43(5) Uani 0.50 1 d PD . .
O1 O 0.5478(3) 0.4698(3) 0.08570(13) 0.0686(17) Uani 1 1 d D . .
O2 O 0.6148(5) 0.5469(6) 0.04960(17) 0.118(3) Uani 1 1 d D . .
O3 O 0.6780(4) 0.5544(6) 0.0898(2) 0.126(3) Uani 1 1 d D . .
O4 O 0.3974(5) 0.7364(5) 0.0489(2) 0.112(3) Uani 1 1 d . . .
N1 N 0.4612(4) 0.4767(4) 0.13785(13) 0.0509(16) Uani 1 1 d . . .
N2 N 0.4969(4) 0.5795(4) 0.09609(13) 0.0535(16) Uani 1 1 d . . .
N3 N 0.3868(4) 0.3541(4) 0.09997(14) 0.0560(17) Uani 1 1 d . . .
N4 N 0.3913(4) 0.4570(4) 0.06361(14) 0.0573(17) Uani 1 1 d . . .
C1 C 0.1834(5) 0.4086(5) 0.18113(17) 0.058(2) Uani 1 1 d . . .
H1 H 0.2011 0.4548 0.1890 0.069 Uiso 1 1 calc R . .
C2 C 0.2000(4) 0.4050(5) 0.15458(17) 0.0548(19) Uani 1 1 d . . .
H2 H 0.2292 0.4485 0.1452 0.066 Uiso 1 1 calc R . .
C3 C 0.1743(4) 0.3390(4) 0.14234(17) 0.0531(19) Uani 1 1 d . . .
C4 C 0.1289(5) 0.2750(5) 0.15731(17) 0.059(2) Uani 1 1 d . . .
H4 H 0.1085 0.2283 0.1497 0.071 Uiso 1 1 calc R . .
C5 C 0.4987(5) 0.4486(5) 0.14950(18) 0.066(2) Uani 1 1 d . . .
H5 H 0.5109 0.4186 0.1396 0.079 Uiso 1 1 calc R . .
C6 C 0.4701(5) 0.6178(4) 0.08460(17) 0.057(2) Uani 1 1 d . . .
H6 H 0.4231 0.5922 0.0771 0.068 Uiso 1 1 calc R . .
C7 C 0.1855(5) 0.4925(5) 0.08319(18) 0.062(2) Uani 1 1 d . . .
H7 H 0.2321 0.5146 0.0753 0.075 Uiso 1 1 calc R . .
C8 C 0.1554(4) 0.4223(4) 0.09341(16) 0.0531(19) Uani 1 1 d . . .
C9 C 0.0855(5) 0.3919(5) 0.10527(17) 0.057(2) Uani 1 1 d . . .
H9 H 0.0626 0.3442 0.1122 0.069 Uiso 1 1 calc RD . .
C10 C 0.0514(5) 0.4333(4) 0.10654(17) 0.0555(19) Uani 1 1 d . . .
H10 H 0.0054 0.4133 0.1148 0.067 Uiso 1 1 calc RD . .
C11 C 0.1973(4) 0.3306(4) 0.11482(16) 0.0526(18) Uani 1 1 d . . .
H11 H 0.1726 0.2782 0.1098 0.063 Uiso 1 1 calc R . .
C12 C 0.1949(4) 0.3780(4) 0.09116(15) 0.0496(18) Uani 1 1 d . . .
H12 H 0.1755 0.3459 0.0755 0.059 Uiso 1 1 calc R . .
C13 C 0.2825(4) 0.3668(4) 0.11124(16) 0.0520(18) Uani 1 1 d . . .
H13 H 0.3074 0.3954 0.1272 0.062 Uiso 1 1 calc R . .
C14 C 0.2806(4) 0.4206(4) 0.08948(16) 0.0524(18) Uani 1 1 d . . .
H14 H 0.2991 0.4695 0.0976 0.063 Uiso 1 1 calc R . .
C15 C 0.3145(5) 0.3188(4) 0.10398(16) 0.0533(19) Uani 1 1 d . . .
C16 C 0.2732(6) 0.2408(5) 0.1038(2) 0.078(3) Uani 1 1 d . . .
H16 H 0.2225 0.2165 0.1072 0.094 Uiso 1 1 calc R . .
C17 C 0.3071(6) 0.2014(6) 0.0987(3) 0.093(4) Uani 1 1 d . . .
H17 H 0.2803 0.1500 0.0980 0.112 Uiso 1 1 calc RD . .
C18 C 0.3853(6) 0.2408(6) 0.0943(2) 0.083(3) Uani 1 1 d . . .
H18 H 0.4104 0.2151 0.0914 0.100 Uiso 1 1 calc R . .
C19 C 0.4217(6) 0.3138(5) 0.0943(2) 0.067(2) Uani 1 1 d . . .
H19 H 0.4721 0.3390 0.0904 0.080 Uiso 1 1 calc R . .
C20 C 0.3168(4) 0.4308(4) 0.06300(16) 0.0511(18) Uani 1 1 d . . .
C21 C 0.2797(5) 0.4182(6) 0.03879(17) 0.066(2) Uani 1 1 d . . .
H21 H 0.2287 0.3992 0.0382 0.080 Uiso 1 1 calc R . .
C22 C 0.3205(6) 0.4347(7) 0.01574(19) 0.081(3) Uani 1 1 d . . .
H22 H 0.2968 0.4281 -0.0005 0.097 Uiso 1 1 calc R . .
C23 C 0.3943(6) 0.4602(6) 0.01625(18) 0.075(3) Uani 1 1 d . . .
H23 H 0.4210 0.4703 0.0005 0.090 Uiso 1 1 calc R . .
C24 C 0.4292(5) 0.4711(6) 0.04035(19) 0.069(2) Uani 1 1 d . . .
H24 H 0.4798 0.4884 0.0408 0.083 Uiso 1 1 calc R . .
C25 C 0.6383(9) 0.4445(10) 0.0617(5) 0.139(7) Uani 1 1 d . . .
C26 C 0.3333 0.6667 0.0125(4) 0.21(2) Uani 1 3 d SDU . .
C27 C 0.0145(19) 0.1271(19) 0.0688(5) 0.27(3) Uani 0.50 1 d PDU . .
O10A O -0.0657(13) 0.2705(13) 0.1579(4) 0.185(9) Uani 0.33 1 d PD A 1
H1OA H -0.0678 0.2541 0.1729 0.277 Uiso 0.33 1 calc PR A 1
C29A C -0.053(3) 0.3451(16) 0.1598(11) 0.24(5) Uani 0.33 1 d PD A 1
H29A H -0.0013 0.3787 0.1631 0.363 Uiso 0.33 1 calc PR A 1
H29B H -0.0818 0.3481 0.1741 0.363 Uiso 0.33 1 calc PR A 1
H29C H -0.0671 0.3582 0.1434 0.363 Uiso 0.33 1 calc PRD A 1
O11A O 0.0933(19) 0.409(2) 0.0180(7) 0.30(2) Uani 0.33 1 d PDU B 1
H2OA H 0.0824 0.4330 0.0280 0.456 Uiso 0.33 1 calc PR B 1
C30A C 0.052(2) 0.331(2) 0.0254(8) 0.118(16) Uani 0.33 1 d PDU B 1
H30A H 0.0079 0.3216 0.0347 0.177 Uiso 0.33 1 calc PR B 1
H30B H 0.0820 0.3197 0.0366 0.177 Uiso 0.33 1 calc PR B 1
H30C H 0.0387 0.3013 0.0096 0.177 Uiso 0.33 1 calc PR B 1
O10B O -0.0657(13) 0.2705(13) 0.1579(4) 0.185(9) Uani 0.33 1 d PD C 2
H1OB H -0.0258 0.2806 0.1645 0.277 Uiso 0.33 1 calc PR C 2
C29B C -0.070(3) 0.243(2) 0.1313(6) 0.16(2) Uani 0.33 1 d PDU C 2
H23D H -0.0854 0.2688 0.1193 0.234 Uiso 0.33 1 calc PR C 2
H29E H -0.1054 0.1910 0.1307 0.234 Uiso 0.33 1 calc PR C 2
H29F H -0.0223 0.2512 0.1260 0.234 Uiso 0.33 1 calc PRD C 2
O11B O 0.0933(19) 0.409(2) 0.0180(7) 0.30(2) Uani 0.33 1 d PD D 2
H2OB H 0.1034 0.4494 0.0240 0.456 Uiso 0.33 1 calc PR D 2
C30B C 0.1314(19) 0.419(3) -0.0072(9) 0.20(3) Uani 0.33 1 d PDU D 2
H30D H 0.1145 0.3719 -0.0155 0.298 Uiso 0.33 1 calc PR D 2
H30E H 0.1838 0.4427 -0.0042 0.298 Uiso 0.33 1 calc PR D 2
H30F H 0.1211 0.4498 -0.0187 0.298 Uiso 0.33 1 calc PR D 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'
O O 0.0106 0.0060 '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'
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
N4 Cu1 N1 158.3(3) . .
N4 Cu1 N2 92.0(3) . .
N1 Cu1 N2 88.0(3) . .
N4 Cu1 N3 87.2(3) . .
N1 Cu1 N3 92.2(3) . .
N2 Cu1 N3 178.4(3) . .
N4 Cu1 O1 103.5(3) . .
N1 Cu1 O1 98.3(3) . .
N2 Cu1 O1 89.5(2) . .
N3 Cu1 O1 92.1(2) . .
O2 S1 O3 115.3(7) . .
O2 S1 O1 112.9(5) . .
O3 S1 O1 114.5(5) . .
O2 S1 C25 105.2(10) . .
O3 S1 C25 102.5(9) . .
O1 S1 C25 104.6(7) . .
O4 S2 O4 117.9(2) 2_665 .
O4 S2 O4 117.9(2) 2_665 3_565
O4 S2 O4 117.9(2) . 3_565
O4 S2 C26 98.4(5) 2_665 .
O4 S2 C26 98.4(5) . .
O4 S2 C26 98.4(5) 3_565 .
O6 S3 O5 118.5(15) . .
O6 S3 O7 117(2) . .
O5 S3 O7 116(2) . .
O6 S3 C27 104(3) . .
O5 S3 C27 91(2) . .
O7 S3 C27 105(3) . .
O8 S4 O8 87.8(14) . 15
O8 S4 O8 87.7(14) . 14_455
O8 S4 O8 164(2) 15 14_455
O8 S4 O9 127.7(13) . 13_565
O8 S4 O9 95.9(19) 15 13_565
O8 S4 O9 99.2(19) 14_455 13_565
O8 S4 S4 53.5(9) . 14_455
O8 S4 S4 112(2) 15 14_455
O8 S4 S4 53.4(9) 14_455 14_455
O9 S4 S4 151.8(13) 13_565 14_455
O8 S4 S4 53.6(9) . 15
O8 S4 S4 53.5(9) 15 15
O8 S4 S4 112(2) 14_455 15
O9 S4 S4 148.6(13) 13_565 15
S4 S4 S4 58.7(14) 14_455 15
O8 S4 S4 114.0(3) . 3_565
O8 S4 S4 114.0(3) 15 3_565
O8 S4 S4 54.3(3) 14_455 3_565
O9 S4 S4 111.7(11) 13_565 3_565
S4 S4 S4 60.6(7) 14_455 3_565
S4 S4 S4 89.998(1) 15 3_565
O8 S4 S4 114.0(3) . 2_665
O8 S4 S4 54.4(3) 15 2_665
O8 S4 S4 114.0(3) 14_455 2_665
O9 S4 S4 110.0(11) 13_565 2_665
S4 S4 S4 89.997(2) 14_455 2_665
S4 S4 S4 60.6(7) 15 2_665
S4 S4 S4 60.000(3) 3_565 2_665
O8 S4 S4 82.0(11) . 13_565
O8 S4 S4 81.9(10) 15 13_565
O8 S4 S4 81.9(10) 14_455 13_565
O9 S4 S4 150.3(13) 13_565 13_565
S4 S4 S4 44.4(6) 14_455 13_565
S4 S4 S4 44.4(6) 15 13_565
S4 S4 S4 45.6(6) 3_565 13_565
S4 S4 S4 45.6(6) 2_665 13_565
S4 O8 S4 73.0(17) . 14_455
S4 O8 S4 73.0(17) . 15
S4 O8 S4 71.3(5) 14_455 15
S1 O1 Cu1 146.4(4) . .
C1 N1 C5 118.6(7) 15 .
C1 N1 Cu1 120.3(5) 15 .
C5 N1 Cu1 120.8(6) . .
C6 N2 C10 117.5(7) . 2_665
C6 N2 Cu1 124.5(6) . .
C10 N2 Cu1 117.9(5) 2_665 .
C15 N3 C19 119.5(7) . .
C15 N3 Cu1 119.3(5) . .
C19 N3 Cu1 120.8(6) . .
C24 N4 C20 119.3(7) . .
C24 N4 Cu1 119.8(6) . .
C20 N4 Cu1 120.7(5) . .
N1 C1 C2 122.2(7) 14_455 .
C3 C2 C1 120.7(8) . .
C2 C3 C4 117.2(8) . .
C2 C3 C11 123.4(7) . .
C4 C3 C11 119.1(7) . .
C5 C4 C3 118.6(8) 14_455 .
N1 C5 C4 122.6(8) . 15
N2 C6 C7 123.4(8) . 2_665
C6 C7 C8 120.3(8) 3_565 .
C7 C8 C9 117.5(7) . .
C7 C8 C12 121.5(7) . .
C9 C8 C12 121.0(7) . .
C10 C9 C8 119.2(8) . .
N2 C10 C9 122.1(8) 3_565 .
C3 C11 C13 113.8(6) . .
C3 C11 C12 121.1(7) . .
C13 C11 C12 89.7(6) . .
C8 C12 C14 118.4(6) . .
C8 C12 C11 121.7(6) . .
C14 C12 C11 90.7(6) . .
C15 C13 C11 119.1(7) . .
C15 C13 C14 118.8(7) . .
C11 C13 C14 89.8(6) . .
C20 C14 C12 119.1(7) . .
C20 C14 C13 121.8(7) . .
C12 C14 C13 89.2(6) . .
N3 C15 C16 120.7(7) . .
N3 C15 C13 115.5(7) . .
C16 C15 C13 123.5(8) . .
C17 C16 C15 119.9(9) . .
C16 C17 C18 118.3(9) . .
C19 C18 C17 119.8(9) . .
C18 C19 N3 121.7(9) . .
N4 C20 C21 120.5(7) . .
N4 C20 C14 115.5(7) . .
C21 C20 C14 123.9(7) . .
C22 C21 C20 118.2(8) . .
C23 C22 C21 121.4(9) . .
C22 C23 C24 119.1(9) . .
N4 C24 C23 121.4(9) . .
F2 C25 F1 108.8(16) . .
F2 C25 F3 104.1(17) . .
F1 C25 F3 102.8(18) . .
F2 C25 S1 115.5(17) . .
F1 C25 S1 117.0(14) . .
F3 C25 S1 107.0(13) . .
F4 C26 F4 103.7(16) 2_665 3_565
F4 C26 F4 103.7(16) 2_665 .
F4 C26 F4 103.7(16) 3_565 .
F4 C26 S2 114.7(13) 2_665 .
F4 C26 S2 114.7(13) 3_565 .
F4 C26 S2 114.7(13) . .
F6 C27 F7 114(3) . .
F6 C27 F5 111(3) . .
F7 C27 F5 104(5) . .
F6 C27 S3 103(3) . .
F7 C27 S3 108(3) . .
F5 C27 S3 117(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 2.000(7) .
Cu1 N1 2.030(7) .
Cu1 N2 2.033(7) .
Cu1 N3 2.042(7) .
Cu1 O1 2.237(6) .
S1 O2 1.403(9) .
S1 O3 1.413(9) .
S1 O1 1.433(6) .
S1 C25 1.729(16) .
S2 O4 1.414(8) 2_665
S2 O4 1.414(8) .
S2 O4 1.414(8) 3_565
S2 C26 1.62(2) .
S3 O6 1.399(9) .
S3 O5 1.402(9) .
S3 O7 1.406(9) .
S3 C27 1.612(19) .
S4 O8 1.374(4) .
S4 O8 1.375(4) 15
S4 O8 1.376(4) 14_455
S4 O9 1.378(4) 13_565
S4 S4 1.64(3) 14_455
S4 S4 1.64(3) 15
S4 S4 1.604(8) 3_565
S4 S4 1.604(8) 2_665
S4 S4 2.29(2) 13_565
O8 S4 1.375(4) 14_455
O8 S4 1.376(4) 15
O9 S4 1.378(4) 13_565
F1 C25 1.292(18) .
F2 C25 1.26(2) .
F3 C25 1.44(2) .
F4 C26 1.341(19) .
F5 C27 1.351(5) .
F6 C27 1.350(5) .
F7 C27 1.351(5) .
N1 C1 1.316(10) 15
N1 C5 1.325(11) .
N2 C6 1.316(10) .
N2 C10 1.368(10) 2_665
N3 C15 1.319(10) .
N3 C19 1.388(10) .
N4 C24 1.360(11) .
N4 C20 1.363(11) .
C1 N1 1.316(10) 14_455
C1 C2 1.393(12) .
C2 C3 1.350(12) .
C3 C4 1.406(11) .
C3 C11 1.504(11) .
C4 C5 1.393(12) 14_455
C5 C4 1.393(12) 15
C6 C7 1.360(12) 2_665
C7 C6 1.360(12) 3_565
C7 C8 1.371(12) .
C8 C9 1.398(11) .
C8 C12 1.518(11) .
C9 C10 1.367(12) .
C10 N2 1.368(10) 3_565
C11 C13 1.556(11) .
C11 C12 1.564(11) .
C12 C14 1.549(11) .
C13 C15 1.498(11) .
C13 C14 1.583(11) .
C14 C20 1.494(11) .
C15 C16 1.410(13) .
C16 C17 1.350(14) .
C17 C18 1.428(16) .
C18 C19 1.318(13) .
C20 C21 1.397(12) .
C21 C22 1.377(13) .
C22 C23 1.353(14) .
C23 C24 1.374(13) .
C26 F4 1.34(2) 2_665
C26 F4 1.34(2) 3_565
O10A C29A 1.444(10) .
O11A C30A 1.451(10) .
