#------------------------------------------------------------------------------
#$Date: 2025-07-04 21:58:13 +0300 (Fri, 04 Jul 2025) $
#$Revision: 300336 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/06/7250625.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_7250625
loop_
_publ_author_name
'Bresciani, Giulio'
'Guelfi, Massimo'
'Dosa, Melodj'
'Guiotto, Virginia'
'Crocellà, Valentina'
'Lessi, Marco'
'Taddei, Marco'
_publ_section_title
;
 Synthesis and structural characterisation of CuII-based MOFs constructed
 by combining functionalised 1,4-bis(1H-imidazol-1-Yl)benzene ligands with
 copper sulfate
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4071
_journal_page_last               4080
_journal_paper_doi               10.1039/D5CE00247H
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C19.5 H13.5 Cu F4.5 N6 O4 S'
_chemical_formula_weight         576.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-03-26 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                104.810(2)
_cell_angle_beta                 94.908(2)
_cell_angle_gamma                102.704(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9888(5)
_cell_length_b                   11.4316(5)
_cell_length_c                   12.6577(7)
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.46
_cell_volume                     1347.64(12)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       Phi-Omega
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.070
_diffrn_reflns_theta_min         1.904
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick G.M., 1996)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       plate
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.025
_refine_diff_density_max         2.104
_refine_diff_density_min         -1.665
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5334
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1235P)²+4.3296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2162
_refine_ls_wR_factor_ref         0.2297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4150
_reflns_number_total             5334
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00247h3.cif
_cod_data_source_block           UdP-20
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_formula_sum        'C19.50 H13.50 Cu F4.50 N6 O4 S'
_cod_database_code               7250625
_shelx_shelxl_version_number     2019/1
_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'
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 -0.06563(6) 0.50160(5) 0.37468(6) 0.0392(3) Uani 1 1 d . . . . .
S1 S -0.09542(12) 0.72900(10) 0.55005(13) 0.0390(4) Uani 1 1 d . . . . .
C6 C 0.1014(10) -0.0372(7) 0.0559(8) 0.085(3) Uani 1 1 d . . . . .
H6 H 0.171401 -0.061866 0.094272 0.102 Uiso 0.5 1 calc R U P A -1
C7 C 0.2032(15) -0.0648(12) 0.0994(11) 0.056(3) Uani 0.5 1 d . . P B -2
F2 F 0.1593(10) -0.1498(9) 0.1526(8) 0.081(3) Uani 0.5 1 d . . P B -2
F1 F 0.2833(10) 0.0397(8) 0.1692(9) 0.089(3) Uani 0.5 1 d . . P B -2
F3 F 0.2805(8) -0.1115(9) 0.0309(7) 0.0723(19) Uani 0.5 1 d . . P B -2
C15 C 0.5230(7) 1.0239(5) 0.2903(6) 0.0592(19) Uani 1 1 d . . . . .
H15B H 0.587368 1.037884 0.240964 0.01(2) Uiso 0.452(5) 1 calc R . P C 6
C20A C 0.6048(16) 1.0289(11) 0.1904(12) 0.074(4) Uani 0.548(5) 1 d . . P C 4
F4A F 0.5982(8) 1.1290(6) 0.1538(6) 0.062(2) Uani 0.548(5) 1 d . . P C 4
F5A F 0.5591(8) 0.9296(6) 0.1026(6) 0.061(2) Uani 0.548(5) 1 d . . P C 4
F6A F 0.7348(6) 1.0366(5) 0.2235(6) 0.0537(18) Uani 0.548(5) 1 d . . P C 4
C14 C 0.4527(7) 0.9010(5) 0.2861(6) 0.0559(17) Uani 1 1 d D . . . .
H14A H 0.471893 0.831022 0.236438 0.04(3) Uiso 0.548(5) 1 calc R . P C 4
C20B C 0.5200(18) 0.8000(12) 0.2142(14) 0.074(4) Uani 0.452(5) 1 d D . P C 6
F6B F 0.6215(8) 0.7217(9) 0.2620(7) 0.0723(19) Uani 0.452(5) 1 d D . P C 6
F4B F 0.5811(12) 0.8542(10) 0.1407(9) 0.088(3) Uani 0.452(5) 1 d D . P C 6
F5B F 0.4024(12) 0.7176(9) 0.1531(9) 0.088(3) Uani 0.452(5) 1 d D . P C 6
O1 O -0.1632(4) 0.7313(4) 0.4432(4) 0.0556(11) Uani 1 1 d . . . . .
O2 O -0.1880(4) 0.7288(3) 0.6321(4) 0.0464(10) Uani 1 1 d . . . . .
O3 O -0.0480(4) 0.6083(3) 0.5292(4) 0.0419(9) Uani 1 1 d . . . . .
O4 O 0.0301(4) 0.8323(3) 0.5914(4) 0.0468(10) Uani 1 1 d . . . . .
N1 N -0.0742(7) 0.3927(5) 0.2223(6) 0.0757(10) Uani 1 1 d . . . . .
N5 N 0.2826(5) 0.7602(4) 0.3514(4) 0.0419(11) Uani 1 1 d . . . . .
N4 N 0.5723(4) 1.2490(4) 0.3761(5) 0.0440(12) Uani 1 1 d . . . . .
N3 N 0.7451(4) 1.4074(4) 0.3847(4) 0.0390(11) Uani 1 1 d . . . . .
N2 N -0.0496(8) 0.2347(5) 0.0919(6) 0.0757(10) Uani 1 1 d . . . . .
N6 N 0.1142(4) 0.6050(4) 0.3578(4) 0.0424(11) Uani 1 1 d . . . . .
C9 C 0.3356(6) 0.6569(5) 0.3386(6) 0.0563(18) Uani 1 1 d . . . . .
H9 H 0.427961 0.653110 0.328692 0.068 Uiso 1 1 calc R U . . .
C18 C 0.5156(5) 1.3494(5) 0.3787(7) 0.0559(18) Uani 1 1 d . . . . .
H18 H 0.420514 1.350161 0.376968 0.067 Uiso 1 1 calc R U . . .
C19 C 0.6245(5) 1.4464(5) 0.3843(6) 0.0524(17) Uani 1 1 d . . . . .
H19 H 0.618352 1.528937 0.387545 0.063 Uiso 1 1 calc R U . . .
C17 C 0.7112(5) 1.2887(4) 0.3809(5) 0.0380(12) Uani 1 1 d . . . . .
H17 H 0.774835 1.238107 0.381378 0.046 Uiso 1 1 calc R U . . .
C16 C 0.4973(5) 1.1242(4) 0.3671(5) 0.0424(10) Uani 1 1 d . . . . .
C11 C 0.3556(5) 0.8845(4) 0.3554(5) 0.0424(10) Uani 1 1 d . . . . .
C12 C 0.3263(5) 0.9848(5) 0.4279(5) 0.0403(13) Uani 1 1 d . . . . .
H12 H 0.257173 0.970986 0.473559 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3968(5) 1.1054(4) 0.4346(5) 0.0399(13) Uani 1 1 d . . . . .
H13 H 0.376787 1.174595 0.484657 0.048 Uiso 1 1 calc R U . . .
C1 C -0.0633(9) 0.2776(6) 0.1984(7) 0.0757(10) Uani 1 1 d . . . . .
H1 H -0.064903 0.230068 0.250033 0.091 Uiso 1 1 calc R U . . .
C4 C -0.0264(10) 0.1153(6) 0.0434(8) 0.081(3) Uani 1 1 d . . . . .
C5 C 0.0733(11) 0.0772(6) 0.0986(8) 0.088(3) Uani 1 1 d . . . . .
H5 H 0.123773 0.130658 0.167337 0.106 Uiso 1 1 calc R U . . .
C8 C 0.2309(6) 0.5622(5) 0.3428(6) 0.0528(17) Uani 1 1 d . . . . .
H8 H 0.236916 0.479012 0.336503 0.063 Uiso 1 1 calc R U . . .
C10 C 0.1484(5) 0.7240(4) 0.3620(5) 0.0428(13) Uani 1 1 d . . . . .
H10 H 0.086646 0.777031 0.371267 0.051 Uiso 1 1 calc R U . . .
C2 C -0.0648(9) 0.4285(6) 0.1266(7) 0.0757(10) Uani 1 1 d . . . . .
H2 H -0.067934 0.508252 0.118554 0.091 Uiso 1 1 calc R U . . .
C3 C -0.0502(9) 0.3295(6) 0.0452(7) 0.0757(10) Uani 1 1 d . . . . .
H3 H -0.042015 0.327186 -0.029482 0.091 Uiso 1 1 calc R U . . .
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
N6 Cu1 N3 174.57(19) . 1_445 ?
N6 Cu1 O3 90.14(17) . . ?
N3 Cu1 O3 90.54(17) 1_445 . ?
N6 Cu1 N1 88.4(2) . . ?
N3 Cu1 N1 91.2(2) 1_445 . ?
O3 Cu1 N1 177.1(2) . . ?
N6 Cu1 O3 91.33(16) . 2_566 ?
N3 Cu1 O3 94.09(15) 1_445 2_566 ?
O3 Cu1 O3 79.78(13) . 2_566 ?
N1 Cu1 O3 97.7(2) . 2_566 ?
O2 S1 O1 112.9(3) . . ?
O2 S1 O4 110.9(2) . . ?
O1 S1 O4 111.1(2) . . ?
O2 S1 O3 108.1(2) . . ?
O1 S1 O3 106.7(3) . . ?
O4 S1 O3 106.7(2) . . ?
C7 C6 C5 120.8(11) . . ?
C7 C6 C4 119.6(9) . 2 ?
C5 C6 C4 119.1(10) . 2 ?
C5 C6 H6 120.5 . . ?
C4 C6 H6 120.5 2 . ?
C6 C7 F3 115.2(12) . . ?
C6 C7 F1 107.5(11) . . ?
F3 C7 F1 107.1(12) . . ?
C6 C7 F2 109.9(13) . . ?
F3 C7 F2 106.4(11) . . ?
F1 C7 F2 110.7(12) . . ?
C16 C15 C14 119.4(5) . . ?
C16 C15 C20A 127.1(6) . . ?
C14 C15 C20A 112.6(6) . . ?
C16 C15 H15B 120.3 . . ?
C14 C15 H15B 120.3 . . ?
F6A C20A F5A 108.1(12) . . ?
F6A C20A F4A 108.6(9) . . ?
F5A C20A F4A 105.8(12) . . ?
F6A C20A C15 108.1(12) . . ?
F5A C20A C15 114.1(8) . . ?
F4A C20A C15 112.0(11) . . ?
C11 C14 C15 118.7(5) . . ?
C11 C14 C20B 128.5(7) . . ?
C15 C14 C20B 111.8(6) . . ?
C11 C14 H14A 120.7 . . ?
C15 C14 H14A 120.7 . . ?
F4B C20B F5B 104.0(14) . . ?
F4B C20B C14 105.5(11) . . ?
F5B C20B C14 99.3(12) . . ?
F4B C20B F6B 110.1(12) . . ?
F5B C20B F6B 109.1(10) . . ?
C14 C20B F6B 126.5(12) . . ?
S1 O3 Cu1 119.5(3) . . ?
S1 O3 Cu1 140.1(3) . 2_566 ?
Cu1 O3 Cu1 100.22(13) . 2_566 ?
C1 N1 C2 106.4(6) . . ?
C1 N1 Cu1 124.9(6) . . ?
C2 N1 Cu1 127.6(4) . . ?
C10 N5 C9 107.1(4) . . ?
C10 N5 C11 125.5(4) . . ?
C9 N5 C11 127.3(4) . . ?
C17 N4 C18 108.1(4) . . ?
C17 N4 C16 125.9(4) . . ?
C18 N4 C16 126.1(4) . . ?
C17 N3 C19 106.9(4) . . ?
C17 N3 Cu1 124.4(3) . 1_665 ?
C19 N3 Cu1 128.3(3) . 1_665 ?
C1 N2 C3 107.1(6) . . ?
C1 N2 C4 124.5(7) . . ?
C3 N2 C4 128.2(6) . . ?
C10 N6 C8 106.7(4) . . ?
C10 N6 Cu1 129.0(4) . . ?
C8 N6 Cu1 124.3(3) . . ?
C8 C9 N5 106.4(5) . . ?
C8 C9 H9 126.8 . . ?
N5 C9 H9 126.8 . . ?
C19 C18 N4 105.2(5) . . ?
C19 C18 H18 127.4 . . ?
N4 C18 H18 127.4 . . ?
C18 C19 N3 109.8(5) . . ?
C18 C19 H19 125.1 . . ?
N3 C19 H19 125.1 . . ?
N3 C17 N4 110.0(4) . . ?
N3 C17 H17 125.0 . . ?
N4 C17 H17 125.0 . . ?
C15 C16 C13 120.8(4) . . ?
C15 C16 N4 120.2(5) . . ?
C13 C16 N4 119.0(5) . . ?
C14 C11 C12 121.5(4) . . ?
C14 C11 N5 119.2(5) . . ?
C12 C11 N5 119.3(5) . . ?
C11 C12 C13 120.4(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C16 119.2(5) . . ?
C12 C13 H13 120.4 . . ?
C16 C13 H13 120.4 . . ?
N1 C1 N2 111.6(7) . . ?
N1 C1 H1 124.2 . . ?
N2 C1 H1 124.2 . . ?
C5 C4 C6 119.6(7) . 2 ?
C5 C4 N2 118.3(9) . . ?
C6 C4 N2 122.0(10) 2 . ?
C4 C5 C6 121.3(10) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C9 C8 N6 109.2(5) . . ?
C9 C8 H8 125.4 . . ?
N6 C8 H8 125.4 . . ?
N6 C10 N5 110.6(5) . . ?
N6 C10 H10 124.7 . . ?
N5 C10 H10 124.7 . . ?
C3 C2 N1 108.3(6) . . ?
C3 C2 H2 125.9 . . ?
N1 C2 H2 125.9 . . ?
N2 C3 C2 106.7(7) . . ?
N2 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
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 N6 1.983(4) . ?
Cu1 N3 1.991(4) 1_445 ?
Cu1 O3 1.993(4) . ?
Cu1 N1 1.994(6) . ?
Cu1 O3 2.350(4) 2_566 ?
S1 O2 1.449(4) . ?
S1 O1 1.469(5) . ?
S1 O4 1.470(3) . ?
S1 O3 1.523(3) . ?
C6 C7 1.253(16) . ?
C6 C5 1.381(10) . ?
C6 C4 1.382(13) 2 ?
C6 H6 0.9500 . ?
C7 F3 1.300(16) . ?
C7 F1 1.330(15) . ?
C7 F2 1.338(17) . ?
C15 C16 1.389(8) . ?
C15 C14 1.412(7) . ?
C15 C20A 1.569(13) . ?
C15 H15B 0.9500 . ?
C20A F6A 1.306(18) . ?
C20A F5A 1.331(14) . ?
C20A F4A 1.351(16) . ?
C14 C11 1.377(8) . ?
C14 C20B 1.588(14) . ?
C14 H14A 0.9500 . ?
C20B F4B 1.360(18) . ?
C20B F5B 1.360(19) . ?
C20B F6B 1.66(2) . ?
N1 C1 1.304(8) . ?
N1 C2 1.378(10) . ?
N5 C10 1.343(6) . ?
N5 C9 1.376(7) . ?
N5 C11 1.433(6) . ?
N4 C17 1.352(6) . ?
N4 C18 1.381(7) . ?
N4 C16 1.429(6) . ?
N3 C17 1.312(6) . ?
N3 C19 1.373(6) . ?
N2 C1 1.342(9) . ?
N2 C3 1.361(10) . ?
N2 C4 1.424(8) . ?
N6 C10 1.313(6) . ?
N6 C8 1.369(7) . ?
C9 C8 1.345(7) . ?
C9 H9 0.9500 . ?
C18 C19 1.354(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C17 H17 0.9500 . ?
C16 C13 1.389(7) . ?
C11 C12 1.378(7) . ?
C12 C13 1.380(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C1 H1 0.9500 . ?
C4 C5 1.377(14) . ?
C5 H5 0.9500 . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C2 C3 1.366(9) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
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
C5 C6 C7 F3 -132.3(11) . . . . ?
C4 C6 C7 F3 39.8(17) 2 . . . ?
C5 C6 C7 F1 -13.0(18) . . . . ?
C4 C6 C7 F1 159.0(10) 2 . . . ?
C5 C6 C7 F2 107.5(11) . . . . ?
C4 C6 C7 F2 -80.4(13) 2 . . . ?
C16 C15 C20A F6A 92.1(12) . . . . ?
C14 C15 C20A F6A -98.5(9) . . . . ?
C16 C15 C20A F5A -147.6(10) . . . . ?
C14 C15 C20A F5A 21.7(17) . . . . ?
C16 C15 C20A F4A -27.5(17) . . . . ?
C14 C15 C20A F4A 141.9(9) . . . . ?
C16 C15 C14 C11 2.9(12) . . . . ?
C20A C15 C14 C11 -167.4(9) . . . . ?
C16 C15 C14 C20B -166.7(10) . . . . ?
C11 C14 C20B F4B 165.1(10) . . . . ?
C15 C14 C20B F4B -26.6(16) . . . . ?
C11 C14 C20B F5B 57.7(16) . . . . ?
C15 C14 C20B F5B -134.0(10) . . . . ?
C11 C14 C20B F6B -64.6(16) . . . . ?
C15 C14 C20B F6B 103.7(11) . . . . ?
O2 S1 O3 Cu1 128.5(2) . . . . ?
O1 S1 O3 Cu1 6.8(3) . . . . ?
O4 S1 O3 Cu1 -112.1(3) . . . . ?
O2 S1 O3 Cu1 -57.8(4) . . . 2_566 ?
O1 S1 O3 Cu1 -179.6(3) . . . 2_566 ?
O4 S1 O3 Cu1 61.5(4) . . . 2_566 ?
C10 N5 C9 C8 -0.5(8) . . . . ?
C11 N5 C9 C8 178.3(6) . . . . ?
C17 N4 C18 C19 0.4(8) . . . . ?
C16 N4 C18 C19 -178.2(6) . . . . ?
N4 C18 C19 N3 0.3(9) . . . . ?
C17 N3 C19 C18 -0.8(8) . . . . ?
Cu1 N3 C19 C18 172.4(5) 1_665 . . . ?
C19 N3 C17 N4 1.1(7) . . . . ?
Cu1 N3 C17 N4 -172.5(4) 1_665 . . . ?
C18 N4 C17 N3 -0.9(8) . . . . ?
C16 N4 C17 N3 177.6(6) . . . . ?
C14 C15 C16 C13 -4.3(11) . . . . ?
C20A C15 C16 C13 164.4(10) . . . . ?
C14 C15 C16 N4 177.0(6) . . . . ?
C20A C15 C16 N4 -14.2(13) . . . . ?
C17 N4 C16 C15 -46.9(10) . . . . ?
C18 N4 C16 C15 131.4(8) . . . . ?
C17 N4 C16 C13 134.4(6) . . . . ?
C18 N4 C16 C13 -47.3(9) . . . . ?
C15 C14 C11 C12 0.0(11) . . . . ?
C20B C14 C11 C12 167.6(11) . . . . ?
C15 C14 C11 N5 179.5(6) . . . . ?
C20B C14 C11 N5 -12.9(14) . . . . ?
C10 N5 C11 C14 -142.3(7) . . . . ?
C9 N5 C11 C14 39.2(10) . . . . ?
C10 N5 C11 C12 37.2(9) . . . . ?
C9 N5 C11 C12 -141.3(7) . . . . ?
C14 C11 C12 C13 -1.6(10) . . . . ?
N5 C11 C12 C13 178.9(5) . . . . ?
C11 C12 C13 C16 0.2(9) . . . . ?
C15 C16 C13 C12 2.8(10) . . . . ?
N4 C16 C13 C12 -178.5(5) . . . . ?
C2 N1 C1 N2 -1.0(10) . . . . ?
Cu1 N1 C1 N2 -169.6(6) . . . . ?
C3 N2 C1 N1 0.7(10) . . . . ?
C4 N2 C1 N1 175.7(8) . . . . ?
C1 N2 C4 C5 -46.6(11) . . . . ?
C3 N2 C4 C5 127.3(10) . . . . ?
C1 N2 C4 C6 132.9(9) . . . 2 ?
C3 N2 C4 C6 -53.2(12) . . . 2 ?
C6 C4 C5 C6 0.9(13) 2 . . . ?
N2 C4 C5 C6 -179.6(6) . . . . ?
C7 C6 C5 C4 171.2(11) . . . . ?
C4 C6 C5 C4 -0.9(13) 2 . . . ?
N5 C9 C8 N6 0.1(9) . . . . ?
C10 N6 C8 C9 0.2(8) . . . . ?
Cu1 N6 C8 C9 -177.7(5) . . . . ?
C8 N6 C10 N5 -0.5(8) . . . . ?
Cu1 N6 C10 N5 177.2(4) . . . . ?
C9 N5 C10 N6 0.6(8) . . . . ?
C11 N5 C10 N6 -178.1(6) . . . . ?
C1 N1 C2 C3 0.9(9) . . . . ?
Cu1 N1 C2 C3 169.1(6) . . . . ?
C1 N2 C3 C2 -0.1(10) . . . . ?
C4 N2 C3 C2 -174.8(9) . . . . ?
N1 C2 C3 N2 -0.5(10) . . . . ?
