#------------------------------------------------------------------------------
#$Date: 2019-10-28 17:10:15 +0100 (lun 28 de oct de 2019) $
#$Revision: 220226 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/51/4515107.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_4515107
loop_
_publ_author_name
'Liu, Guo-Cheng'
'Lu, Xue'
'Li, Xiao-Wu'
'Wang, Xiu-Li'
'Xu, Na'
'Li, Yan'
'Lin, Hong-Yan'
'Chen, Yong-Qiang'
_publ_section_title
;
 Metal/Carboxylate-Induced Versatile Structures of Nine 0D → 3D
 Complexes with Different Fluorescent and Electrochemical Behaviors
;
_journal_issue                   17
_journal_name_full               'ACS Omega'
_journal_page_first              17366
_journal_paper_doi               10.1021/acsomega.9b02124
_journal_volume                  4
_journal_year                    2019
_chemical_formula_moiety         'C25 H24 Cu N4 O9 S'
_chemical_formula_sum            'C25 H24 Cu N4 O9 S'
_chemical_formula_weight         620.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                89.688(2)
_cell_angle_beta                 66.634(2)
_cell_angle_gamma                85.591(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0122(10)
_cell_length_b                   11.9884(11)
_cell_length_c                   12.1481(12)
_cell_measurement_reflns_used    862
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.15
_cell_measurement_theta_min      2.46
_cell_volume                     1334.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.1157
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7934
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.704
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4875
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0582
_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)+(0.0385P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2953
_reflns_number_total             4875
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao9b02124_si_001.cif
_cod_data_source_block           7
_cod_database_code               4515107
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.902
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 0.39737(6) 0.37551(5) -0.02869(5) 0.02622(19) Uani 1 1 d . . . . .
S1 S 0.28571(15) -0.11102(13) 0.58611(13) 0.0550(5) Uani 1 1 d . . . . .
O1W O 0.1518(4) 0.5015(4) -0.2177(4) 0.0847(16) Uani 1 1 d . . . . .
H1A H 0.1654 0.4638 -0.1616 0.102 Uiso 1 1 d R U . . .
H1B H 0.2142 0.5511 -0.2411 0.102 Uiso 1 1 d R U . . .
O2W O 0.1593(5) 0.3428(4) 0.6178(4) 0.0996(19) Uani 1 1 d . . . . .
H2A H 0.1278 0.2750 0.6107 0.119 Uiso 1 1 d R U . . .
H2B H 0.1034 0.3707 0.6869 0.119 Uiso 1 1 d R U . . .
O3W O 0.4583(7) -0.0129(5) -0.1091(4) 0.165(3) Uani 1 1 d . U . . .
H3A H 0.3916 0.0433 -0.1061 0.198 Uiso 1 1 d R U . . .
H3B H 0.5032 0.0020 -0.0604 0.198 Uiso 0.5 1 d R U P A 1
H3C H 0.4031 -0.0726 -0.0847 0.198 Uiso 0.5 1 d R U P B 2
O1 O 0.1556(4) 0.0973(3) 0.5297(3) 0.0711(15) Uani 1 1 d . . . . .
O2 O 0.3311(4) -0.3105(4) 0.7082(4) 0.0849(17) Uani 1 1 d . U . . .
O3 O 0.2223(3) 0.3576(3) -0.0667(3) 0.0298(8) Uani 1 1 d . . . . .
O4 O 0.3122(3) 0.1816(3) -0.0931(3) 0.0444(10) Uani 1 1 d . . . . .
O5 O -0.2953(3) 0.4506(3) -0.0191(3) 0.0378(9) Uani 1 1 d . . . . .
O6 O -0.4266(3) 0.3073(3) -0.0156(3) 0.0324(9) Uani 1 1 d . . . . .
N1 N 0.2823(4) 0.3303(3) 0.1402(3) 0.0289(10) Uani 1 1 d . . . . .
N2 N 0.3109(4) 0.1061(3) 0.3337(4) 0.0373(12) Uani 1 1 d . . . . .
H2C H 0.3878 0.0726 0.2796 0.045 Uiso 1 1 calc R U . . .
N3 N 0.5626(4) -0.3655(3) 0.5818(4) 0.0442(13) Uani 1 1 d . . . . .
H3D H 0.6361 -0.3448 0.5213 0.053 Uiso 1 1 calc R U . . .
N4 N 0.5208(4) -0.5874(3) 0.7995(3) 0.0295(10) Uani 1 1 d . . . . .
C1 C 0.1511(5) 0.3813(5) 0.2049(5) 0.0532(18) Uani 1 1 d . . . . .
H1 H 0.1160 0.4424 0.1739 0.064 Uiso 1 1 calc R U . . .
C2 C 0.0677(6) 0.3451(5) 0.3161(5) 0.068(2) Uani 1 1 d . U . . .
H2 H -0.0227 0.3829 0.3599 0.082 Uiso 1 1 calc R U . . .
C3 C 0.1144(6) 0.2536(5) 0.3651(5) 0.060(2) Uani 1 1 d . . . . .
H3 H 0.0566 0.2282 0.4401 0.072 Uiso 1 1 calc R U . . .
C4 C 0.2503(5) 0.2017(4) 0.2981(4) 0.0331(13) Uani 1 1 d . . . . .
C5 C 0.3289(5) 0.2432(4) 0.1872(4) 0.0289(12) Uani 1 1 d . . . . .
H5 H 0.4206 0.2079 0.1422 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2621(6) 0.0600(4) 0.4442(5) 0.0438(15) Uani 1 1 d . . . . .
C7 C 0.3508(6) -0.0421(4) 0.4538(5) 0.0437(16) Uani 1 1 d . . . . .
C8 C 0.4823(6) -0.0887(4) 0.3776(5) 0.0474(16) Uani 1 1 d . . . . .
H8 H 0.5347 -0.0612 0.3023 0.057 Uiso 1 1 calc R U . . .
C9 C 0.5315(6) -0.1829(5) 0.4240(5) 0.0500(17) Uani 1 1 d . . . . .
H9 H 0.6189 -0.2255 0.3826 0.060 Uiso 1 1 calc R U . . .
C10 C 0.4356(5) -0.2047(4) 0.5373(5) 0.0420(15) Uani 1 1 d . . . . .
C11 C 0.4377(6) -0.2975(5) 0.6174(5) 0.0511(17) Uani 1 1 d . . . . .
C12 C 0.5834(5) -0.4662(4) 0.6340(4) 0.0375(14) Uani 1 1 d . . . . .
C13 C 0.6957(6) -0.5426(5) 0.5660(5) 0.066(2) Uani 1 1 d . . . . .
H13 H 0.7552 -0.5277 0.4872 0.079 Uiso 1 1 calc R U . . .
C14 C 0.7182(6) -0.6414(5) 0.6167(5) 0.068(2) Uani 1 1 d . . . . .
H14 H 0.7948 -0.6933 0.5728 0.082 Uiso 1 1 calc R U . . .
C15 C 0.6272(5) -0.6631(4) 0.7321(5) 0.0438(15) Uani 1 1 d . . . . .
H15 H 0.6397 -0.7317 0.7643 0.053 Uiso 1 1 calc R U . . .
C16 C 0.5016(5) -0.4907(4) 0.7518(4) 0.0344(14) Uani 1 1 d . . . . .
H16 H 0.4301 -0.4372 0.7997 0.041 Uiso 1 1 calc R U . . .
C17 C 0.2131(5) 0.2551(4) -0.0833(4) 0.0292(12) Uani 1 1 d . . . . .
C18 C 0.0741(4) 0.2222(4) -0.0901(4) 0.0257(12) Uani 1 1 d . . . . .
C19 C -0.0473(4) 0.3000(4) -0.0586(4) 0.0236(11) Uani 1 1 d . . . . .
H19 H -0.0427 0.3726 -0.0346 0.028 Uiso 1 1 calc R U . . .
C20 C -0.1753(4) 0.2675(4) -0.0636(4) 0.0235(11) Uani 1 1 d . . . . .
C21 C -0.1809(5) 0.1599(4) -0.0997(4) 0.0329(13) Uani 1 1 d . . . . .
H21 H -0.2672 0.1391 -0.1024 0.039 Uiso 1 1 calc R U . . .
C22 C -0.0598(5) 0.0808(4) -0.1326(4) 0.0328(13) Uani 1 1 d . . . . .
C23 C 0.0664(5) 0.1158(4) -0.1268(4) 0.0325(13) Uani 1 1 d . . . . .
H23 H 0.1485 0.0654 -0.1487 0.039 Uiso 1 1 calc R U . . .
C24 C -0.3087(5) 0.3499(4) -0.0293(4) 0.0248(12) Uani 1 1 d . . . . .
C25 C -0.0700(5) -0.0347(4) -0.1744(5) 0.0500(16) Uani 1 1 d . . . . .
H25A H -0.0464 -0.0350 -0.2591 0.075 Uiso 1 1 calc R U . . .
H25B H -0.1675 -0.0563 -0.1328 0.075 Uiso 1 1 calc R U . . .
H25C H -0.0027 -0.0865 -0.1581 0.075 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'
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'
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
O6 Cu1 O3 148.49(14) 1_655 .
O6 Cu1 N1 88.69(13) 1_655 .
O3 Cu1 N1 89.11(14) . .
O6 Cu1 N4 88.62(13) 1_655 1_564
O3 Cu1 N4 92.15(14) . 1_564
N1 Cu1 N4 176.64(15) . 1_564
O6 Cu1 O5 128.98(14) 1_655 2_565
O3 Cu1 O5 82.42(13) . 2_565
N1 Cu1 O5 89.73(14) . 2_565
N4 Cu1 O5 93.52(14) 1_564 2_565
O6 Cu1 O4 96.27(12) 1_655 .
O3 Cu1 O4 52.24(11) . .
N1 Cu1 O4 84.64(14) . .
N4 Cu1 O4 93.67(14) 1_564 .
O5 Cu1 O4 134.29(11) 2_565 .
C10 S1 C7 91.2(2) . .
H1A O1W H1B 108.6 . .
H2A O2W H2B 107.3 . .
H3A O3W H3B 111.1 . .
H3A O3W H3C 102.6 . .
C17 O3 Cu1 109.5(3) . .
C24 O5 Cu1 149.3(3) . 2_565
C24 O6 Cu1 130.0(3) . 1_455
C5 N1 C1 117.9(4) . .
C5 N1 Cu1 121.1(3) . .
C1 N1 Cu1 120.8(3) . .
C6 N2 C4 127.5(4) . .
C6 N2 H2C 116.2 . .
C4 N2 H2C 116.2 . .
C11 N3 C12 126.2(4) . .
C11 N3 H3D 116.9 . .
C12 N3 H3D 116.9 . .
C16 N4 C15 118.9(4) . .
C16 N4 Cu1 122.6(3) . 1_546
C15 N4 Cu1 118.5(3) . 1_546
N1 C1 C2 120.9(5) . .
N1 C1 H1 119.5 . .
C2 C1 H1 119.5 . .
C1 C2 C3 121.6(5) . .
C1 C2 H2 119.2 . .
C3 C2 H2 119.2 . .
C4 C3 C2 117.2(5) . .
C4 C3 H3 121.4 . .
C2 C3 H3 121.4 . .
C5 C4 C3 118.1(4) . .
C5 C4 N2 117.8(4) . .
C3 C4 N2 124.0(4) . .
N1 C5 C4 124.3(4) . .
N1 C5 H5 117.9 . .
C4 C5 H5 117.9 . .
O1 C6 N2 124.2(4) . .
O1 C6 C7 121.1(5) . .
N2 C6 C7 114.7(4) . .
C8 C7 C6 131.1(4) . .
C8 C7 S1 111.9(4) . .
C6 C7 S1 116.9(4) . .
C7 C8 C9 113.0(5) . .
C7 C8 H8 123.5 . .
C9 C8 H8 123.5 . .
C10 C9 C8 112.0(5) . .
C10 C9 H9 124.0 . .
C8 C9 H9 124.0 . .
C9 C10 C11 130.9(5) . .
C9 C10 S1 111.9(4) . .
C11 C10 S1 117.0(4) . .
O2 C11 N3 123.5(5) . .
O2 C11 C10 120.3(5) . .
N3 C11 C10 116.1(4) . .
C13 C12 C16 118.2(5) . .
C13 C12 N3 118.3(4) . .
C16 C12 N3 123.4(4) . .
C14 C13 C12 118.9(5) . .
C14 C13 H13 120.6 . .
C12 C13 H13 120.6 . .
C15 C14 C13 119.8(5) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
N4 C15 C14 121.4(5) . .
N4 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
N4 C16 C12 122.7(4) . .
N4 C16 H16 118.7 . .
C12 C16 H16 118.7 . .
O4 C17 O3 122.9(4) . .
O4 C17 C18 119.5(5) . .
O3 C17 C18 117.5(4) . .
C23 C18 C19 119.8(4) . .
C23 C18 C17 120.1(4) . .
C19 C18 C17 120.1(4) . .
C20 C19 C18 119.3(4) . .
C20 C19 H19 120.4 . .
C18 C19 H19 120.4 . .
C21 C20 C19 119.9(4) . .
C21 C20 C24 119.7(4) . .
C19 C20 C24 120.3(4) . .
C20 C21 C22 121.7(4) . .
C20 C21 H21 119.1 . .
C22 C21 H21 119.1 . .
C23 C22 C21 117.0(5) . .
C23 C22 C25 123.2(4) . .
C21 C22 C25 119.8(4) . .
C18 C23 C22 122.3(4) . .
C18 C23 H23 118.8 . .
C22 C23 H23 118.8 . .
O5 C24 O6 125.7(4) . .
O5 C24 C20 119.1(4) . .
O6 C24 C20 115.3(4) . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O6 1.949(3) 1_655
Cu1 O3 2.008(3) .
Cu1 N1 2.010(4) .
Cu1 N4 2.027(4) 1_564
Cu1 O5 2.223(3) 2_565
Cu1 O4 2.756(4) .
S1 C10 1.705(5) .
S1 C7 1.711(5) .
O1W H1A 0.8642 .
O1W H1B 0.8598 .
O2W H2A 0.9104 .
O2W H2B 0.8547 .
O3W H3A 0.9010 .
O3W H3B 0.8994 .
O3W H3C 0.9131 .
O1 C6 1.213(6) .
O2 C11 1.213(6) .
O3 C17 1.262(6) .
O4 C17 1.245(5) .
O5 C24 1.238(5) .
O6 C24 1.271(5) .
N1 C5 1.328(5) .
N1 C1 1.334(5) .
N2 C6 1.363(6) .
N2 C4 1.402(5) .
N2 H2C 0.8600 .
N3 C11 1.353(6) .
N3 C12 1.401(6) .
N3 H3D 0.8600 .
N4 C16 1.329(5) .
N4 C15 1.340(6) .
C1 C2 1.366(6) .
C1 H1 0.9300 .
C2 C3 1.382(7) .
C2 H2 0.9300 .
C3 C4 1.377(6) .
C3 H3 0.9300 .
C4 C5 1.377(6) .
C5 H5 0.9300 .
C6 C7 1.488(6) .
C7 C8 1.353(6) .
C8 C9 1.400(6) .
C8 H8 0.9300 .
C9 C10 1.368(6) .
C9 H9 0.9300 .
C10 C11 1.478(7) .
C12 C13 1.378(6) .
C12 C16 1.382(6) .
C13 C14 1.376(7) .
C13 H13 0.9300 .
C14 C15 1.372(7) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.508(6) .
C18 C23 1.371(7) .
C18 C19 1.398(5) .
C19 C20 1.391(6) .
C19 H19 0.9300 .
C20 C21 1.377(6) .
C20 C24 1.515(6) .
C21 C22 1.404(6) .
C21 H21 0.9300 .
C22 C23 1.389(6) .
C22 C25 1.502(7) .
C23 H23 0.9300 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
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
N2 H2C O3W 0.86 2.12 2.944(6) 161 2_655
N3 H3D O2W 0.86 2.08 2.909(6) 163 2_656
O1W H1A O3 0.86 1.92 2.765(5) 167 .
O1W H1B O2 0.86 2.05 2.904(6) 170 1_564
O2W H2A O1 0.91 2.30 3.145(7) 154 .
O2W H2B O1W 0.85 2.15 2.742(7) 126 1_556
O3W H3A O4 0.90 1.76 2.620(5) 158 .
O3W H3B O3W 0.90 2.25 3.103(13) 159 2_655
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
C5 N1 C1 C2 0.2(9) .
Cu1 N1 C1 C2 174.8(5) .
N1 C1 C2 C3 -1.0(11) .
C1 C2 C3 C4 1.3(11) .
C2 C3 C4 C5 -0.8(9) .
C2 C3 C4 N2 -177.9(6) .
C6 N2 C4 C5 170.7(5) .
C6 N2 C4 C3 -12.2(9) .
C1 N1 C5 C4 0.3(8) .
Cu1 N1 C5 C4 -174.2(4) .
C3 C4 C5 N1 0.0(9) .
N2 C4 C5 N1 177.3(5) .
C4 N2 C6 O1 -0.1(10) .
C4 N2 C6 C7 -179.9(5) .
O1 C6 C7 C8 -169.4(7) .
N2 C6 C7 C8 10.4(10) .
O1 C6 C7 S1 6.0(9) .
N2 C6 C7 S1 -174.2(4) .
C10 S1 C7 C8 -0.9(5) .
C10 S1 C7 C6 -177.1(5) .
C6 C7 C8 C9 176.9(6) .
S1 C7 C8 C9 1.3(7) .
C7 C8 C9 C10 -1.2(8) .
C8 C9 C10 C11 176.1(6) .
C8 C9 C10 S1 0.5(7) .
C7 S1 C10 C9 0.2(5) .
C7 S1 C10 C11 -176.1(5) .
C12 N3 C11 O2 7.8(11) .
C12 N3 C11 C10 -171.1(5) .
C9 C10 C11 O2 -169.2(7) .
S1 C10 C11 O2 6.3(9) .
C9 C10 C11 N3 9.9(10) .
S1 C10 C11 N3 -174.7(5) .
C11 N3 C12 C13 158.4(6) .
C11 N3 C12 C16 -24.7(9) .
C16 C12 C13 C14 2.3(10) .
N3 C12 C13 C14 179.4(6) .
C12 C13 C14 C15 1.5(11) .
C16 N4 C15 C14 1.6(8) .
Cu1 N4 C15 C14 -177.5(5) 1_546
C13 C14 C15 N4 -3.5(10) .
C15 N4 C16 C12 2.4(8) .
Cu1 N4 C16 C12 -178.5(4) 1_546
C13 C12 C16 N4 -4.4(9) .
N3 C12 C16 N4 178.7(5) .
Cu1 O3 C17 O4 -10.6(6) .
Cu1 O3 C17 C18 168.9(3) .
O4 C17 C18 C23 -11.0(7) .
O3 C17 C18 C23 169.5(4) .
O4 C17 C18 C19 168.8(4) .
O3 C17 C18 C19 -10.6(7) .
C23 C18 C19 C20 0.8(7) .
C17 C18 C19 C20 -179.0(4) .
C18 C19 C20 C21 -0.2(7) .
C18 C19 C20 C24 179.6(4) .
C19 C20 C21 C22 -0.3(7) .
C24 C20 C21 C22 179.9(4) .
C20 C21 C22 C23 0.2(7) .
C20 C21 C22 C25 -178.4(5) .
C19 C18 C23 C22 -1.0(8) .
C17 C18 C23 C22 178.8(4) .
C21 C22 C23 C18 0.5(8) .
C25 C22 C23 C18 179.0(5) .
Cu1 O5 C24 O6 6.1(10) 2_565
Cu1 O5 C24 C20 -175.4(4) 2_565
Cu1 O6 C24 O5 23.0(7) 1_455
Cu1 O6 C24 C20 -155.5(3) 1_455
C21 C20 C24 O5 -166.4(5) .
C19 C20 C24 O5 13.7(7) .
C21 C20 C24 O6 12.2(6) .
C19 C20 C24 O6 -167.6(4) .
