#------------------------------------------------------------------------------
#$Date: 2025-08-21 01:01:10 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/18/4321847.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_4321847
loop_
_publ_author_name
'Richard H. Bode'
'Johan E. Bol'
'Willem L. Driessen'
'Frans B. Hulsbergen'
'Jan Reedijk'
'Anthony L. Spek'
_publ_section_title
;
 Formation of Dinuclear Copper(II) Complexes from a Macrocycle with
 Built-in Pyrazole Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1239
_journal_page_last               1243
_journal_paper_doi               10.1021/ic9811704
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C42 H56 Cu2 F12 N12 O16 S4'
_chemical_formula_weight         1468.31
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.528(6)
_cell_angle_beta                 93.872(5)
_cell_angle_gamma                103.208(6)
_cell_formula_units_Z            1
_cell_length_a                   10.9305(8)
_cell_length_b                   12.3260(11)
_cell_length_c                   12.5830(7)
_cell_measurement_temperature    150(2)
_cell_volume                     1476.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9525
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.8676
_exptl_absorpt_correction_T_min  0.5022
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0751P)²+2.1783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                5867
_reflns_number_total             6759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9811704_2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+2.1783P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+2.1783P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1476.06(19)
_cod_database_code               4321847
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.85777(3) 0.13664(3) 0.36069(3) 0.01753(10) Uani 1 d . . .
O2 O 1.04062(18) 0.15638(19) 0.36191(17) 0.0276(4) Uani 1 d . . .
H21 H 1.0982 0.1925 0.4241 0.041 Uiso 1 d R . .
H22 H 1.0785 0.1567 0.3052 0.041 Uiso 1 d R . .
C10 C 0.6298(2) 0.0661(3) 0.4493(2) 0.0215(5) Uani 1 d . . .
H101 H 0.5445 0.0757 0.4653 0.026 Uiso 1 calc R . .
H102 H 0.6235 -0.0237 0.4146 0.026 Uiso 1 calc R . .
N11 N 0.9050(2) 0.1931(2) 0.67342(19) 0.0216(4) Uani 1 d . . .
N12 N 0.8367(2) 0.1077(2) 0.56487(19) 0.0208(4) Uani 1 d . . .
C13 C 0.7236(2) 0.1326(2) 0.5633(2) 0.0205(5) Uani 1 d . . .
C14 C 0.7193(3) 0.2306(3) 0.6692(2) 0.0247(5) Uani 1 d . . .
H141 H 0.6492 0.2639 0.6893 0.030 Uiso 1 calc R . .
C15 C 0.8379(3) 0.2691(3) 0.7387(2) 0.0245(5) Uani 1 d . . .
C16 C 0.8949(3) 0.3757(3) 0.8582(3) 0.0351(7) Uani 1 d . . .
H161 H 0.9822 0.3761 0.8820 0.053 Uiso 1 calc R . .
H162 H 0.8432 0.3671 0.9164 0.053 Uiso 1 calc R . .
H163 H 0.8965 0.4539 0.8545 0.053 Uiso 1 calc R . .
C17 C 1.0338(3) 0.1909(3) 0.7089(3) 0.0261(6) Uani 1 d . . .
H171 H 1.0921 0.2764 0.7443 0.031 Uiso 1 calc R . .
H172 H 1.0645 0.1395 0.6379 0.031 Uiso 1 calc R . .
C18 C 1.0364(2) 0.1380(2) 0.7986(2) 0.0206(5) Uani 1 d . . .
H181 H 1.0075 0.1902 0.8705 0.025 Uiso 1 calc R . .
H182 H 0.9771 0.0530 0.7639 0.025 Uiso 1 calc R . .
C20 C 0.5947(2) 0.0228(2) 0.2413(2) 0.0211(5) Uani 1 d . . .
H201 H 0.5856 0.0646 0.1901 0.025 Uiso 1 calc R . .
H202 H 0.5083 -0.0185 0.2473 0.025 Uiso 1 calc R . .
N22 N 0.7902(2) -0.0378(2) 0.23650(19) 0.0193(4) Uani 1 d . . .
N21 N 0.8350(2) -0.1344(2) 0.16917(19) 0.0197(4) Uani 1 d . . .
C25 C 0.7405(3) -0.2269(3) 0.0829(2) 0.0249(5) Uani 1 d . . .
C24 C 0.6307(3) -0.1883(3) 0.0940(2) 0.0264(6) Uani 1 d . . .
H241 H 0.5481 -0.2328 0.0463 0.032 Uiso 1 calc R . .
C23 C 0.6669(2) -0.0709(2) 0.1894(2) 0.0210(5) Uani 1 d . . .
C26 C 0.7614(3) -0.3448(3) -0.0026(3) 0.0336(7) Uani 1 d . . .
H261 H 0.8513 -0.3422 0.0139 0.050 Uiso 1 calc R . .
H262 H 0.7400 -0.3552 -0.0838 0.050 Uiso 1 calc R . .
H263 H 0.7068 -0.4149 0.0057 0.050 Uiso 1 calc R . .
N27 N 0.6679(2) 0.1154(2) 0.36146(19) 0.0180(4) Uani 1 d . . .
C30 C 0.6493(2) 0.2405(2) 0.3943(2) 0.0212(5) Uani 1 d . . .
H301 H 0.5707 0.2454 0.4286 0.025 Uiso 1 calc R . .
H302 H 0.6391 0.2541 0.3224 0.025 Uiso 1 calc R . .
N31 N 0.8734(2) 0.3088(2) 0.47971(19) 0.0188(4) Uani 1 d . . .
C32 C 0.7630(2) 0.3396(2) 0.4837(2) 0.0208(5) Uani 1 d . . .
C33 C 0.7544(3) 0.4542(3) 0.5633(2) 0.0257(5) Uani 1 d . . .
H331 H 0.6760 0.4750 0.5619 0.031 Uiso 1 calc R . .
C34 C 0.8623(3) 0.5382(3) 0.6453(3) 0.0281(6) Uani 1 d . . .
H341 H 0.8586 0.6174 0.7015 0.034 Uiso 1 calc R . .
C35 C 0.9756(3) 0.5059(3) 0.6446(2) 0.0271(6) Uani 1 d . . .
H351 H 1.0501 0.5616 0.7012 0.032 Uiso 1 calc R . .
C36 C 0.9784(3) 0.3909(2) 0.5599(2) 0.0224(5) Uani 1 d . . .
H361 H 1.0564 0.3691 0.5581 0.027 Uiso 1 calc R . .
S40 S 0.86291(6) 0.17461(6) 0.08889(6) 0.02314(15) Uani 1 d . . .
O41 O 0.83290(19) 0.20671(18) 0.20624(16) 0.0255(4) Uani 1 d . . .
O42 O 0.9540(2) 0.2718(2) 0.07779(19) 0.0355(5) Uani 1 d . . .
O43 O 0.8799(2) 0.0530(2) 0.0314(2) 0.0408(6) Uani 1 d . . .
C44 C 0.7159(3) 0.1645(3) 0.0038(3) 0.0355(7) Uani 1 d . . .
F45 F 0.6877(2) 0.2714(3) 0.0471(3) 0.0649(7) Uani 1 d . . .
F46 F 0.61650(19) 0.0773(2) 0.0025(2) 0.0527(6) Uani 1 d . . .
F47 F 0.7261(2) 0.1337(2) -0.10939(18) 0.0515(6) Uani 1 d . . .
S50 S 1.35822(7) 0.31560(7) 0.58463(7) 0.03371(18) Uani 1 d . . .
O51 O 1.4256(3) 0.2450(3) 0.6154(4) 0.0736(10) Uani 1 d . . .
O52 O 1.4116(3) 0.3578(3) 0.5013(3) 0.0597(8) Uani 1 d . . .
O53 O 1.2224(2) 0.2700(3) 0.5574(2) 0.0466(6) Uani 1 d . . .
C54 C 1.3853(4) 0.4605(4) 0.7182(3) 0.0472(9) Uani 1 d . . .
F55 F 1.5076(3) 0.5188(3) 0.7548(3) 0.1051(13) Uani 1 d . . .
F56 F 1.3425(4) 0.4400(3) 0.8050(2) 0.0886(11) Uani 1 d . . .
F57 F 1.3279(4) 0.5354(3) 0.6999(3) 0.0946(12) Uani 1 d . . .
C60 C 1.2926(3) 0.1836(4) 0.2117(4) 0.0482(9) Uani 1 d . . .
H601 H 1.3292 0.1904 0.1450 0.072 Uiso 1 calc R . .
H602 H 1.3141 0.1163 0.2241 0.072 Uiso 1 calc R . .
H603 H 1.3276 0.2621 0.2838 0.072 Uiso 1 calc R . .
O61 O 1.1587(2) 0.1578(2) 0.18625(19) 0.0373(5) Uani 1 d . . .
H611 H 1.1295 0.0944 0.1209 0.056 Uiso 1 calc R . .
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'
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'
O O 0.0106 0.0060 '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'
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
O2 Cu1 N31 96.88(9) . . ?
O2 Cu1 N22 99.16(9) . . ?
N31 Cu1 N22 163.77(9) . . ?
O2 Cu1 N27 179.14(9) . . ?
N31 Cu1 N27 83.09(9) . . ?
N22 Cu1 N27 80.90(9) . . ?
O2 Cu1 O41 93.45(8) . . ?
N31 Cu1 O41 87.66(8) . . ?
N22 Cu1 O41 88.92(8) . . ?
N27 Cu1 O41 87.41(8) . . ?
O2 Cu1 Cu1 63.21(7) . 2_756 ?
N31 Cu1 Cu1 107.61(6) . 2_756 ?
N22 Cu1 Cu1 82.03(6) . 2_756 ?
N27 Cu1 Cu1 115.97(6) . 2_756 ?
O41 Cu1 Cu1 152.92(5) . 2_756 ?
Cu1 O2 H21 124.9 . . ?
Cu1 O2 H22 125.3 . . ?
H21 O2 H22 106.0 . . ?
C13 C10 N27 111.7(2) . . ?
C13 C10 H101 109.3 . . ?
N27 C10 H101 109.3 . . ?
C13 C10 H102 109.3 . . ?
N27 C10 H102 109.3 . . ?
H101 C10 H102 107.9 . . ?
N12 N11 C15 112.8(2) . . ?
N12 N11 C17 119.2(2) . . ?
C15 N11 C17 128.0(2) . . ?
C13 N12 N11 103.7(2) . . ?
N12 C13 C14 112.0(2) . . ?
N12 C13 C10 118.1(2) . . ?
C14 C13 C10 129.5(2) . . ?
C15 C14 C13 105.4(2) . . ?
C15 C14 H141 127.3 . . ?
C13 C14 H141 127.3 . . ?
N11 C15 C14 106.1(2) . . ?
N11 C15 C16 122.9(3) . . ?
C14 C15 C16 130.9(3) . . ?
C15 C16 H161 109.5 . . ?
C15 C16 H162 109.5 . . ?
H161 C16 H162 109.5 . . ?
C15 C16 H163 109.5 . . ?
H161 C16 H163 109.5 . . ?
H162 C16 H163 109.5 . . ?
N11 C17 C18 111.1(2) . . ?
N11 C17 H171 109.4 . . ?
C18 C17 H171 109.4 . . ?
N11 C17 H172 109.4 . . ?
C18 C17 H172 109.4 . . ?
H171 C17 H172 108.0 . . ?
N21 C18 C17 110.1(2) 2_756 . ?
N21 C18 H181 109.6 2_756 . ?
C17 C18 H181 109.6 . . ?
N21 C18 H182 109.6 2_756 . ?
C17 C18 H182 109.6 . . ?
H181 C18 H182 108.2 . . ?
N27 C20 C23 107.8(2) . . ?
N27 C20 H201 110.2 . . ?
C23 C20 H201 110.2 . . ?
N27 C20 H202 110.2 . . ?
C23 C20 H202 110.2 . . ?
H201 C20 H202 108.5 . . ?
C23 N22 N21 105.6(2) . . ?
C23 N22 Cu1 114.62(17) . . ?
N21 N22 Cu1 138.96(17) . . ?
C25 N21 N22 110.9(2) . . ?
C25 N21 C18 127.1(2) . 2_756 ?
N22 N21 C18 121.6(2) . 2_756 ?
N21 C25 C24 107.0(2) . . ?
N21 C25 C26 122.6(2) . . ?
C24 C25 C26 130.3(3) . . ?
C25 C24 C23 105.3(2) . . ?
C25 C24 H241 127.3 . . ?
C23 C24 H241 127.3 . . ?
N22 C23 C24 111.2(2) . . ?
N22 C23 C20 117.2(2) . . ?
C24 C23 C20 131.6(2) . . ?
C25 C26 H261 109.5 . . ?
C25 C26 H262 109.5 . . ?
H261 C26 H262 109.5 . . ?
C25 C26 H263 109.5 . . ?
H261 C26 H263 109.5 . . ?
H262 C26 H263 109.5 . . ?
C30 N27 C20 112.0(2) . . ?
C30 N27 C10 112.3(2) . . ?
C20 N27 C10 108.3(2) . . ?
C30 N27 Cu1 106.08(15) . . ?
C20 N27 Cu1 108.99(15) . . ?
C10 N27 Cu1 109.06(15) . . ?
N27 C30 C32 110.0(2) . . ?
N27 C30 H301 109.7 . . ?
C32 C30 H301 109.7 . . ?
N27 C30 H302 109.7 . . ?
C32 C30 H302 109.7 . . ?
H301 C30 H302 108.2 . . ?
C32 N31 C36 118.7(2) . . ?
C32 N31 Cu1 114.07(17) . . ?
C36 N31 Cu1 127.02(19) . . ?
N31 C32 C33 122.4(2) . . ?
N31 C32 C30 115.2(2) . . ?
C33 C32 C30 122.4(2) . . ?
C32 C33 C34 118.7(3) . . ?
C32 C33 H331 120.7 . . ?
C34 C33 H331 120.7 . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H341 120.3 . . ?
C33 C34 H341 120.3 . . ?
C36 C35 C34 118.8(3) . . ?
C36 C35 H351 120.6 . . ?
C34 C35 H351 120.6 . . ?
N31 C36 C35 121.9(3) . . ?
N31 C36 H361 119.0 . . ?
C35 C36 H361 119.0 . . ?
O43 S40 O42 115.86(15) . . ?
O43 S40 O41 114.24(14) . . ?
O42 S40 O41 114.92(13) . . ?
O43 S40 C44 104.47(15) . . ?
O42 S40 C44 102.15(15) . . ?
O41 S40 C44 102.73(14) . . ?
S40 O41 Cu1 136.61(12) . . ?
F45 C44 F47 107.8(3) . . ?
F45 C44 F46 108.1(3) . . ?
F47 C44 F46 106.3(3) . . ?
F45 C44 S40 111.4(2) . . ?
F47 C44 S40 111.0(2) . . ?
F46 C44 S40 112.0(2) . . ?
O51 S50 O53 117.1(2) . . ?
O51 S50 O52 113.8(2) . . ?
O53 S50 O52 113.12(18) . . ?
O51 S50 C54 105.8(2) . . ?
O53 S50 C54 102.37(18) . . ?
O52 S50 C54 102.36(18) . . ?
F55 C54 F57 107.9(4) . . ?
F55 C54 F56 107.3(3) . . ?
F57 C54 F56 108.0(4) . . ?
F55 C54 S50 111.1(3) . . ?
F57 C54 S50 111.5(3) . . ?
F56 C54 S50 110.9(3) . . ?
O61 C60 H601 109.5 . . ?
O61 C60 H602 109.5 . . ?
H601 C60 H602 109.5 . . ?
O61 C60 H603 109.5 . . ?
H601 C60 H603 109.5 . . ?
H602 C60 H603 109.5 . . ?
C60 O61 H611 109.5 . . ?
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 O2 1.9556(19) . ?
Cu1 N31 1.984(2) . ?
Cu1 N22 1.985(2) . ?
Cu1 N27 2.032(2) . ?
Cu1 O41 2.4549(19) . ?
Cu1 Cu1 6.8136(7) 2_756 ?
O2 H21 0.8500 . ?
O2 H22 0.8501 . ?
C10 C13 1.490(4) . ?
C10 N27 1.507(3) . ?
C10 H101 0.9900 . ?
C10 H102 0.9900 . ?
N11 N12 1.357(3) . ?
N11 C15 1.359(3) . ?
N11 C17 1.458(3) . ?
N12 C13 1.341(3) . ?
C13 C14 1.392(4) . ?
C14 C15 1.375(4) . ?
C14 H141 0.9500 . ?
C15 C16 1.495(4) . ?
C16 H161 0.9800 . ?
C16 H162 0.9800 . ?
C16 H163 0.9800 . ?
C17 C18 1.521(4) . ?
C17 H171 0.9900 . ?
C17 H172 0.9900 . ?
C18 N21 1.452(3) 2_756 ?
C18 H181 0.9900 . ?
C18 H182 0.9900 . ?
C20 N27 1.488(3) . ?
C20 C23 1.497(4) . ?
C20 H201 0.9900 . ?
C20 H202 0.9900 . ?
N22 C23 1.332(3) . ?
N22 N21 1.364(3) . ?
N21 C25 1.352(3) . ?
N21 C18 1.452(3) 2_756 ?
C25 C24 1.384(4) . ?
C25 C26 1.486(4) . ?
C24 C23 1.388(4) . ?
C24 H241 0.9500 . ?
C26 H261 0.9800 . ?
C26 H262 0.9800 . ?
C26 H263 0.9800 . ?
N27 C30 1.488(3) . ?
C30 C32 1.509(4) . ?
C30 H301 0.9900 . ?
C30 H302 0.9900 . ?
N31 C32 1.343(3) . ?
N31 C36 1.351(3) . ?
C32 C33 1.380(4) . ?
C33 C34 1.385(4) . ?
C33 H331 0.9500 . ?
C34 C35 1.384(4) . ?
C34 H341 0.9500 . ?
C35 C36 1.384(4) . ?
C35 H351 0.9500 . ?
C36 H361 0.9500 . ?
S40 O43 1.432(2) . ?
S40 O42 1.435(2) . ?
S40 O41 1.4437(19) . ?
S40 C44 1.819(3) . ?
C44 F45 1.320(4) . ?
C44 F47 1.333(4) . ?
C44 F46 1.337(4) . ?
S50 O51 1.408(3) . ?
S50 O53 1.423(2) . ?
S50 O52 1.452(3) . ?
S50 C54 1.817(4) . ?
C54 F55 1.311(5) . ?
C54 F57 1.312(5) . ?
C54 F56 1.313(5) . ?
C60 O61 1.409(4) . ?
C60 H601 0.9800 . ?
C60 H602 0.9800 . ?
C60 H603 0.9800 . ?
O61 H611 0.8400 . ?
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
C15 N11 N12 C13 0.3(3) . . . . ?
C17 N11 N12 C13 177.5(2) . . . . ?
N11 N12 C13 C14 -0.9(3) . . . . ?
N11 N12 C13 C10 172.0(2) . . . . ?
N27 C10 C13 N12 -73.8(3) . . . . ?
N27 C10 C13 C14 97.6(3) . . . . ?
N12 C13 C14 C15 1.1(3) . . . . ?
C10 C13 C14 C15 -170.7(3) . . . . ?
N12 N11 C15 C14 0.4(3) . . . . ?
C17 N11 C15 C14 -176.6(3) . . . . ?
N12 N11 C15 C16 -176.1(3) . . . . ?
C17 N11 C15 C16 6.9(4) . . . . ?
C13 C14 C15 N11 -0.8(3) . . . . ?
C13 C14 C15 C16 175.2(3) . . . . ?
N12 N11 C17 C18 -105.0(3) . . . . ?
C15 N11 C17 C18 71.8(4) . . . . ?
N11 C17 C18 N21 178.9(2) . . . 2_756 ?
O2 Cu1 N22 C23 -162.08(19) . . . . ?
N31 Cu1 N22 C23 9.1(4) . . . . ?
N27 Cu1 N22 C23 18.79(19) . . . . ?
O41 Cu1 N22 C23 -68.76(19) . . . . ?
Cu1 Cu1 N22 C23 136.83(19) 2_756 . . . ?
O2 Cu1 N22 N21 5.6(3) . . . . ?
N31 Cu1 N22 N21 176.8(3) . . . . ?
N27 Cu1 N22 N21 -173.5(3) . . . . ?
O41 Cu1 N22 N21 98.9(3) . . . . ?
Cu1 Cu1 N22 N21 -55.5(3) 2_756 . . . ?
C23 N22 N21 C25 -1.1(3) . . . . ?
Cu1 N22 N21 C25 -169.5(2) . . . . ?
C23 N22 N21 C18 -173.3(2) . . . 2_756 ?
Cu1 N22 N21 C18 18.3(4) . . . 2_756 ?
N22 N21 C25 C24 0.7(3) . . . . ?
C18 N21 C25 C24 172.4(3) 2_756 . . . ?
N22 N21 C25 C26 -178.9(3) . . . . ?
C18 N21 C25 C26 -7.2(5) 2_756 . . . ?
N21 C25 C24 C23 0.0(3) . . . . ?
C26 C25 C24 C23 179.6(3) . . . . ?
N21 N22 C23 C24 1.1(3) . . . . ?
Cu1 N22 C23 C24 172.71(19) . . . . ?
N21 N22 C23 C20 -175.9(2) . . . . ?
Cu1 N22 C23 C20 -4.2(3) . . . . ?
C25 C24 C23 N22 -0.7(3) . . . . ?
C25 C24 C23 C20 175.7(3) . . . . ?
N27 C20 C23 N22 -19.6(3) . . . . ?
N27 C20 C23 C24 164.3(3) . . . . ?
C23 C20 N27 C30 149.9(2) . . . . ?
C23 C20 N27 C10 -85.6(2) . . . . ?
C23 C20 N27 Cu1 32.9(2) . . . . ?
C13 C10 N27 C30 -72.6(3) . . . . ?
C13 C10 N27 C20 163.2(2) . . . . ?
C13 C10 N27 Cu1 44.7(2) . . . . ?
O2 Cu1 N27 C30 117(6) . . . . ?
N31 Cu1 N27 C30 27.89(15) . . . . ?
N22 Cu1 N27 C30 -149.39(16) . . . . ?
O41 Cu1 N27 C30 -60.07(15) . . . . ?
Cu1 Cu1 N27 C30 134.15(13) 2_756 . . . ?
O2 Cu1 N27 C20 -123(6) . . . . ?
N31 Cu1 N27 C20 148.60(17) . . . . ?
N22 Cu1 N27 C20 -28.67(16) . . . . ?
O41 Cu1 N27 C20 60.64(16) . . . . ?
Cu1 Cu1 N27 C20 -105.13(15) 2_756 . . . ?
O2 Cu1 N27 C10 -5(6) . . . . ?
N31 Cu1 N27 C10 -93.32(17) . . . . ?
N22 Cu1 N27 C10 89.40(17) . . . . ?
O41 Cu1 N27 C10 178.72(16) . . . . ?
Cu1 Cu1 N27 C10 12.94(17) 2_756 . . . ?
C20 N27 C30 C32 -154.5(2) . . . . ?
C10 N27 C30 C32 83.4(2) . . . . ?
Cu1 N27 C30 C32 -35.7(2) . . . . ?
O2 Cu1 N31 C32 165.86(18) . . . . ?
N22 Cu1 N31 C32 -5.3(4) . . . . ?
N27 Cu1 N31 C32 -15.00(18) . . . . ?
O41 Cu1 N31 C32 72.67(18) . . . . ?
Cu1 Cu1 N31 C32 -130.11(16) 2_756 . . . ?
O2 Cu1 N31 C36 -19.5(2) . . . . ?
N22 Cu1 N31 C36 169.3(3) . . . . ?
N27 Cu1 N31 C36 159.7(2) . . . . ?
O41 Cu1 N31 C36 -112.7(2) . . . . ?
Cu1 Cu1 N31 C36 44.6(2) 2_756 . . . ?
C36 N31 C32 C33 2.9(4) . . . . ?
Cu1 N31 C32 C33 178.1(2) . . . . ?
C36 N31 C32 C30 -177.5(2) . . . . ?
Cu1 N31 C32 C30 -2.4(3) . . . . ?
N27 C30 C32 N31 26.4(3) . . . . ?
N27 C30 C32 C33 -154.1(2) . . . . ?
N31 C32 C33 C34 -2.9(4) . . . . ?
C30 C32 C33 C34 177.7(3) . . . . ?
C32 C33 C34 C35 0.6(4) . . . . ?
C33 C34 C35 C36 1.4(4) . . . . ?
C32 N31 C36 C35 -0.8(4) . . . . ?
Cu1 N31 C36 C35 -175.3(2) . . . . ?
C34 C35 C36 N31 -1.3(4) . . . . ?
O43 S40 O41 Cu1 20.9(2) . . . . ?
O42 S40 O41 Cu1 -116.51(18) . . . . ?
C44 S40 O41 Cu1 133.44(18) . . . . ?
O2 Cu1 O41 S40 52.70(18) . . . . ?
N31 Cu1 O41 S40 149.46(18) . . . . ?
N22 Cu1 O41 S40 -46.41(18) . . . . ?
N27 Cu1 O41 S40 -127.36(18) . . . . ?
Cu1 Cu1 O41 S40 23.6(2) 2_756 . . . ?
O43 S40 C44 F45 -180.0(2) . . . . ?
O42 S40 C44 F45 -58.9(3) . . . . ?
O41 S40 C44 F45 60.5(3) . . . . ?
O43 S40 C44 F47 -59.8(3) . . . . ?
O42 S40 C44 F47 61.3(3) . . . . ?
O41 S40 C44 F47 -179.3(2) . . . . ?
O43 S40 C44 F46 58.8(3) . . . . ?
O42 S40 C44 F46 179.9(2) . . . . ?
O41 S40 C44 F46 -60.7(3) . . . . ?
O51 S50 C54 F55 58.8(4) . . . . ?
O53 S50 C54 F55 -178.0(3) . . . . ?
O52 S50 C54 F55 -60.6(4) . . . . ?
O51 S50 C54 F57 179.2(3) . . . . ?
O53 S50 C54 F57 -57.6(4) . . . . ?
O52 S50 C54 F57 59.8(4) . . . . ?
O51 S50 C54 F56 -60.4(4) . . . . ?
O53 S50 C54 F56 62.8(4) . . . . ?
O52 S50 C54 F56 -179.8(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168337456
