#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/99/2019987.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2019987
loop_
_publ_author_name
'Wei, Yan'
'Zhang, Lei'
'Wang, Meng-Jie'
'Chen, Si-Chun'
'Wang, Zi-Hao'
'Zhang, Kou-Lin'
_publ_section_title
;
 Synthesis, structure and characterization of two copper(II)
 supramolecular coordination polymers based on a multifunctional ligand
 2-amino-4-sulfobenzoic acid
;
_journal_coeditor_code           YF3088
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615011432
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Cu (C7 H6 N2 O5 S) (C12 H8 N2)2] (C7 H6 N2 O5 S), H2 O'
_chemical_formula_moiety
'C31 H22 Cu N4 O5 S1 +, C7 H6 N2 O5 S -, H2 O'
_chemical_formula_sum            'C38 H30 Cu N6 O11 S2'
_chemical_formula_weight         874.37
_chemical_name_systematic
;(3-Amino-4-carboxybenzene-1-sulfonato-κO¹)bis(1,10-phenanthroline-κ²N,N')copper(II)
3-amino-4-carboxybenzene-1-sulfonate monohydrate
;
_space_group_IT_number           14
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.806(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7178(14)
_cell_length_b                   8.2765(9)
_cell_length_c                   37.404(4)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.8945
_cell_measurement_theta_min      2.5193
_cell_volume                     3574.5(7)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            52816
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       massive
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.456
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         8212
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0505P)²+2.1869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                6137
_reflns_number_total             8212
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yf3088sup1.cif
_cod_data_source_block           zl9
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019987
_cod_database_fobs_code          2019987
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 -0.1607(2) 0.7348(4) 0.90577(8) 0.0499(7) Uani d . 1 1
H H1 -0.1299 0.6893 0.9281 0.060 Uiso calc R 1 1
C C2 -0.2534(3) 0.8428(4) 0.90396(11) 0.0669(10) Uani d . 1 1
H H2 -0.2825 0.8697 0.9248 0.080 Uiso calc R 1 1
C C3 -0.3006(3) 0.9083(4) 0.87138(12) 0.0699(10) Uani d . 1 1
H H3 -0.3615 0.9813 0.8700 0.084 Uiso calc R 1 1
C C4 -0.2579(2) 0.8659(3) 0.84020(9) 0.0555(8) Uani d . 1 1
C C5 -0.1637(2) 0.7599(3) 0.84444(7) 0.0399(6) Uani d . 1 1
C C6 -0.1142(2) 0.7141(3) 0.81373(6) 0.0393(6) Uani d . 1 1
C C7 -0.1639(3) 0.7655(3) 0.77846(8) 0.0540(8) Uani d . 1 1
C C8 -0.2604(3) 0.8717(4) 0.77519(11) 0.0749(11) Uani d . 1 1
H H8 -0.2939 0.9084 0.7523 0.090 Uiso calc R 1 1
C C9 -0.3041(3) 0.9202(4) 0.80387(12) 0.0740(11) Uani d . 1 1
H H9 -0.3665 0.9913 0.8005 0.089 Uiso calc R 1 1
C C10 -0.1135(3) 0.7049(4) 0.74997(7) 0.0652(10) Uani d . 1 1
H H10 -0.1450 0.7326 0.7262 0.078 Uiso calc R 1 1
C C11 -0.0206(3) 0.6073(4) 0.75614(7) 0.0646(9) Uani d . 1 1
H H11 0.0125 0.5681 0.7370 0.078 Uiso calc R 1 1
C C12 0.0249(3) 0.5665(4) 0.79152(7) 0.0566(8) Uani d . 1 1
H H12 0.0898 0.5002 0.7958 0.068 Uiso calc R 1 1
C C13 0.2414(2) 0.7559(3) 0.85428(7) 0.0474(6) Uani d . 1 1
H H13 0.2015 0.7727 0.8309 0.057 Uiso calc R 1 1
C C14 0.3508(3) 0.8207(4) 0.86379(8) 0.0552(7) Uani d . 1 1
H H14 0.3835 0.8794 0.8469 0.066 Uiso calc R 1 1
C C15 0.4107(2) 0.7989(4) 0.89785(8) 0.0542(7) Uani d . 1 1
H H15 0.4844 0.8429 0.9044 0.065 Uiso calc R 1 1
C C16 0.3610(2) 0.7094(3) 0.92323(7) 0.0418(6) Uani d . 1 1
C C17 0.2496(2) 0.6489(3) 0.91134(6) 0.0348(5) Uani d . 1 1
C C18 0.1926(2) 0.5594(3) 0.93577(6) 0.0331(5) Uani d . 1 1
C C19 0.2489(2) 0.5292(3) 0.97122(6) 0.0380(6) Uani d . 1 1
C C20 0.3622(2) 0.5941(4) 0.98251(7) 0.0482(7) Uani d . 1 1
H H20 0.3998 0.5772 1.0062 0.058 Uiso calc R 1 1
C C21 0.4151(2) 0.6785(4) 0.95976(8) 0.0516(7) Uani d . 1 1
H H21 0.4892 0.7184 0.9679 0.062 Uiso calc R 1 1
C C22 0.1885(2) 0.4350(3) 0.99327(7) 0.0453(6) Uani d . 1 1
H H22 0.2219 0.4123 1.0171 0.054 Uiso calc R 1 1
C C23 0.0813(2) 0.3776(3) 0.97963(7) 0.0452(6) Uani d . 1 1
H H23 0.0417 0.3139 0.9940 0.054 Uiso calc R 1 1
C C24 0.0306(2) 0.4147(3) 0.94395(6) 0.0410(6) Uani d . 1 1
H H24 -0.0429 0.3748 0.9349 0.049 Uiso calc R 1 1
C C25 0.21565(19) 0.0117(3) 0.96723(6) 0.0306(5) Uani d . 1 1
C C26 0.28963(18) 0.0983(3) 0.94803(6) 0.0312(5) Uani d . 1 1
C C27 0.24465(19) 0.1496(3) 0.91263(6) 0.0327(5) Uani d . 1 1
H H27 0.2918 0.2070 0.8995 0.039 Uiso calc R 1 1
C C28 0.13309(19) 0.1165(3) 0.89722(6) 0.0320(5) Uani d . 1 1
C C29 0.0589(2) 0.0316(3) 0.91592(6) 0.0386(6) Uani d . 1 1
H H29 -0.0173 0.0106 0.9053 0.046 Uiso calc R 1 1
C C30 0.1013(2) -0.0202(3) 0.95046(6) 0.0372(5) Uani d . 1 1
H H30 0.0530 -0.0779 0.9631 0.045 Uiso calc R 1 1
C C31 0.2570(2) -0.0429(3) 1.00470(6) 0.0362(5) Uani d . 1 1
C C32 0.6343(2) 0.4615(3) 0.78522(6) 0.0342(5) Uani d . 1 1
C C33 0.71962(19) 0.3591(3) 0.80419(6) 0.0349(5) Uani d U 1 1
C C34 0.72128(19) 0.3344(3) 0.84147(6) 0.0358(5) Uani d . 1 1
H H34 0.7764 0.2661 0.8544 0.043 Uiso calc R 1 1
C C35 0.64237(19) 0.4101(3) 0.85886(6) 0.0319(5) Uani d . 1 1
C C36 0.5600(2) 0.5137(3) 0.84060(6) 0.0404(6) Uani d . 1 1
H H36 0.5078 0.5659 0.8528 0.048 Uiso calc R 1 1
C C37 0.5565(2) 0.5386(3) 0.80387(7) 0.0403(6) Uani d . 1 1
H H37 0.5011 0.6080 0.7914 0.048 Uiso calc R 1 1
C C38 0.6296(2) 0.4897(3) 0.74595(7) 0.0420(6) Uani d . 1 1
Cu Cu1 0.03046(3) 0.56098(4) 0.871179(7) 0.03951(10) Uani d . 1 1
N N1 -0.11532(16) 0.6948(3) 0.87692(5) 0.0385(5) Uani d . 1 1
N N2 -0.02020(19) 0.6180(3) 0.81970(5) 0.0412(5) Uani d . 1 1
N N3 0.19067(17) 0.6703(2) 0.87720(5) 0.0377(5) Uani d . 1 1
N N4 0.08425(17) 0.5048(3) 0.92277(5) 0.0359(4) Uani d . 1 1
N N5 0.40098(17) 0.1339(3) 0.96161(6) 0.0492(6) Uani d . 1 1
H H5A 0.4423 0.1866 0.9487 0.059 Uiso calc R 1 1
H H5B 0.4306 0.1039 0.9832 0.059 Uiso calc R 1 1
N N6 0.8009(2) 0.2846(3) 0.78815(6) 0.0600(7) Uani d U 1 1
H H6A 0.8521 0.2238 0.8008 0.072 Uiso calc R 1 1
H H6B 0.8013 0.2983 0.7654 0.072 Uiso calc R 1 1
O O1 -0.00372(14) 0.3183(2) 0.85908(4) 0.0420(4) Uani d . 1 1
O O2 0.17531(16) 0.2594(3) 0.83907(5) 0.0557(5) Uani d . 1 1
O O3 0.01945(19) 0.0602(2) 0.83264(5) 0.0588(5) Uani d . 1 1
O O4 0.35162(15) -0.0101(3) 1.02202(5) 0.0514(5) Uani d . 1 1
O O5 0.18111(15) -0.1323(3) 1.01846(5) 0.0514(5) Uani d . 1 1
H H5 0.2119 -0.1693 1.0381 0.077 Uiso calc R 1 1
O O6 0.53864(16) 0.2549(3) 0.90272(5) 0.0599(6) Uani d . 1 1
O O7 0.6247(2) 0.5106(3) 0.92356(5) 0.0691(6) Uani d . 1 1
O O8 0.74524(15) 0.2787(3) 0.91882(5) 0.0567(5) Uani d . 1 1
O O9 0.6873(2) 0.4156(3) 0.72731(5) 0.0688(6) Uani d . 1 1
O O10 0.55839(17) 0.6071(3) 0.73244(5) 0.0531(5) Uani d . 1 1
H H10A 0.5689 0.6288 0.7119 0.080 Uiso calc R 1 1
O O1W 0.40628(18) 0.1781(3) 0.83336(5) 0.0614(6) Uani d D 1 1
H H1WB 0.4440 0.2188 0.8516 0.090(13) Uiso d RD 1 1
H H1WA 0.3330 0.2050 0.8377 0.098(13) Uiso d RD 1 1
S S1 0.07821(5) 0.19073(8) 0.853224(15) 0.03664(15) Uani d . 1 1
S S2 0.63718(5) 0.36177(8) 0.905053(15) 0.03748(15) Uani d . 1 1
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'
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_publ_flag
N1 C1 C2 122.4(3) ?
N1 C1 H1 118.8 ?
C2 C1 H1 118.8 ?
C3 C2 C1 119.4(3) ?
C3 C2 H2 120.3 ?
C1 C2 H2 120.3 ?
C2 C3 C4 120.1(3) ?
C2 C3 H3 120.0 ?
C4 C3 H3 120.0 ?
C3 C4 C5 117.0(3) ?
C3 C4 C9 125.4(3) ?
C5 C4 C9 117.6(3) ?
N1 C5 C4 123.4(3) ?
N1 C5 C6 116.8(2) ?
C4 C5 C6 119.9(3) ?
N2 C6 C7 121.9(3) ?
N2 C6 C5 117.2(2) ?
C7 C6 C5 120.9(3) ?
C10 C7 C6 116.3(3) ?
C10 C7 C8 126.2(3) ?
C6 C7 C8 117.5(3) ?
C9 C8 C7 121.9(3) ?
C9 C8 H8 119.1 ?
C7 C8 H8 119.1 ?
C8 C9 C4 122.1(3) ?
C8 C9 H9 118.9 ?
C4 C9 H9 118.9 ?
C11 C10 C7 121.4(3) ?
C11 C10 H10 119.3 ?
C7 C10 H10 119.3 ?
C10 C11 C12 118.7(3) ?
C10 C11 H11 120.6 ?
C12 C11 H11 120.6 ?
N2 C12 C11 122.8(3) ?
N2 C12 H12 118.6 ?
C11 C12 H12 118.6 ?
N3 C13 C14 122.7(3) ?
N3 C13 H13 118.7 ?
C14 C13 H13 118.7 ?
C15 C14 C13 120.0(3) ?
C15 C14 H14 120.0 ?
C13 C14 H14 120.0 ?
C14 C15 C16 119.7(3) ?
C14 C15 H15 120.1 ?
C16 C15 H15 120.1 ?
C17 C16 C15 116.5(2) ?
C17 C16 C21 118.6(2) ?
C15 C16 C21 124.9(3) ?
N3 C17 C16 123.4(2) ?
N3 C17 C18 116.9(2) ?
C16 C17 C18 119.7(2) ?
N4 C18 C19 122.8(2) ?
N4 C18 C17 117.0(2) ?
C19 C18 C17 120.2(2) ?
C18 C19 C22 116.8(2) ?
C18 C19 C20 118.5(2) ?
C22 C19 C20 124.7(2) ?
C21 C20 C19 121.2(2) ?
C21 C20 H20 119.4 ?
C19 C20 H20 119.4 ?
C20 C21 C16 121.7(3) ?
C20 C21 H21 119.1 ?
C16 C21 H21 119.1 ?
C23 C22 C19 119.9(2) ?
C23 C22 H22 120.1 ?
C19 C22 H22 120.1 ?
C22 C23 C24 119.8(2) ?
C22 C23 H23 120.1 ?
C24 C23 H23 120.1 ?
N4 C24 C23 121.8(2) ?
N4 C24 H24 119.1 ?
C23 C24 H24 119.1 ?
C30 C25 C26 119.3(2) ?
C30 C25 C31 120.1(2) ?
C26 C25 C31 120.6(2) ?
N5 C26 C27 118.2(2) ?
N5 C26 C25 123.9(2) ?
C27 C26 C25 117.9(2) ?
C28 C27 C26 121.1(2) ?
C28 C27 H27 119.4 ?
C26 C27 H27 119.4 ?
C27 C28 C29 121.6(2) ?
C27 C28 S1 119.56(17) ?
C29 C28 S1 118.81(17) ?
C30 C29 C28 118.2(2) ?
C30 C29 H29 120.9 ?
C28 C29 H29 120.9 ?
C29 C30 C25 121.8(2) ?
C29 C30 H30 119.1 ?
C25 C30 H30 119.1 ?
O4 C31 O5 121.9(2) ?
O4 C31 C25 124.1(2) ?
O5 C31 C25 114.0(2) ?
C37 C32 C33 119.5(2) ?
C37 C32 C38 120.5(2) ?
C33 C32 C38 120.0(2) ?
N6 C33 C34 118.7(2) ?
N6 C33 C32 122.9(2) ?
C34 C33 C32 118.4(2) ?
C35 C34 C33 120.5(2) ?
C35 C34 H34 119.7 ?
C33 C34 H34 119.7 ?
C34 C35 C36 121.4(2) ?
C34 C35 S2 119.63(17) ?
C36 C35 S2 118.80(18) ?
C35 C36 C37 119.0(2) ?
C35 C36 H36 120.5 ?
C37 C36 H36 120.5 ?
C36 C37 C32 121.1(2) ?
C36 C37 H37 119.4 ?
C32 C37 H37 119.4 ?
O9 C38 O10 121.8(2) ?
O9 C38 C32 124.0(2) ?
O10 C38 C32 114.2(2) ?
N2 Cu1 N4 178.95(9) y
N2 Cu1 N3 96.81(9) y
N4 Cu1 N3 82.18(8) y
N2 Cu1 N1 81.80(8) y
N4 Cu1 N1 98.94(8) y
N2 Cu1 O1 90.22(8) y
N4 Cu1 O1 90.15(8) y
N3 Cu1 O1 125.80(7) y
N1 Cu1 O1 113.92(7) y
N3 Cu1 N1 120.28(8) y
C1 N1 C5 117.7(2) ?
C1 N1 Cu1 132.00(19) ?
C5 N1 Cu1 110.07(16) ?
C12 N2 C6 118.9(2) ?
C12 N2 Cu1 127.17(19) ?
C6 N2 Cu1 113.89(16) ?
C13 N3 C17 117.8(2) ?
C13 N3 Cu1 131.52(19) ?
C17 N3 Cu1 110.68(15) ?
C24 N4 C18 119.0(2) ?
C24 N4 Cu1 127.68(17) ?
C18 N4 Cu1 113.20(15) ?
C26 N5 H5A 120.0 ?
C26 N5 H5B 120.0 ?
H5A N5 H5B 120.0 ?
C33 N6 H6A 120.0 ?
C33 N6 H6B 120.0 ?
H6A N6 H6B 120.0 ?
S1 O1 Cu1 128.28(10) ?
C31 O5 H5 109.5 ?
C38 O10 H10A 109.5 ?
H1WB O1W H1WA 97.9 ?
O3 S1 O2 115.74(13) ?
O3 S1 O1 110.84(12) ?
O2 S1 O1 110.26(12) ?
O3 S1 C28 107.61(11) ?
O2 S1 C28 106.97(11) ?
O1 S1 C28 104.71(10) ?
O7 S2 O6 114.16(14) ?
O7 S2 O8 112.90(13) ?
O6 S2 O8 111.74(13) ?
O7 S2 C35 107.36(12) ?
O6 S2 C35 103.72(10) ?
O8 S2 C35 106.09(11) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 1.324(3) ?
C1 C2 1.399(4) ?
C1 H1 0.9300 ?
C2 C3 1.362(5) ?
C2 H2 0.9300 ?
C3 C4 1.390(5) ?
C3 H3 0.9300 ?
C4 C5 1.398(4) ?
C4 C9 1.446(5) ?
C5 N1 1.361(3) ?
C5 C6 1.423(4) ?
C6 N2 1.346(3) ?
C6 C7 1.414(3) ?
C7 C10 1.396(5) ?
C7 C8 1.422(5) ?
C8 C9 1.327(5) ?
C8 H8 0.9300 ?
C9 H9 0.9300 ?
C10 C11 1.344(5) ?
C10 H10 0.9300 ?
C11 C12 1.382(4) ?
C11 H11 0.9300 ?
C12 N2 1.327(3) ?
C12 H12 0.9300 ?
C13 N3 1.327(3) ?
C13 C14 1.380(4) ?
C13 H13 0.9300 ?
C14 C15 1.358(4) ?
C14 H14 0.9300 ?
C15 C16 1.406(4) ?
C15 H15 0.9300 ?
C16 C17 1.399(3) ?
C16 C21 1.428(4) ?
C17 N3 1.356(3) ?
C17 C18 1.427(3) ?
C18 N4 1.357(3) ?
C18 C19 1.399(3) ?
C19 C22 1.409(4) ?
C19 C20 1.428(4) ?
C20 C21 1.333(4) ?
C20 H20 0.9300 ?
C21 H21 0.9300 ?
C22 C23 1.359(4) ?
C22 H22 0.9300 ?
C23 C24 1.399(3) ?
C23 H23 0.9300 ?
C24 N4 1.323(3) ?
C24 H24 0.9300 ?
C25 C30 1.404(3) ?
C25 C26 1.412(3) ?
C25 C31 1.474(3) ?
C26 N5 1.350(3) ?
C26 C27 1.405(3) ?
C27 C28 1.364(3) ?
C27 H27 0.9300 ?
C28 C29 1.395(3) ?
C28 S1 1.772(2) ?
C29 C30 1.371(3) ?
C29 H29 0.9300 ?
C30 H30 0.9300 ?
C31 O4 1.216(3) ?
C31 O5 1.327(3) ?
C32 C37 1.394(3) ?
C32 C33 1.407(3) ?
C32 C38 1.479(3) ?
C33 N6 1.357(3) ?
C33 C34 1.407(3) ?
C34 C35 1.370(3) ?
C34 H34 0.9300 ?
C35 C36 1.382(3) ?
C35 S2 1.784(2) ?
C36 C37 1.383(3) ?
C36 H36 0.9300 ?
C37 H37 0.9300 ?
C38 O9 1.217(3) ?
C38 O10 1.323(3) ?
Cu1 N2 1.9731(19) y
Cu1 N4 1.9806(18) y
Cu1 N3 2.062(2) y
Cu1 N1 2.077(2) y
Cu1 O1 2.0824(18) y
N5 H5A 0.8600 ?
N5 H5B 0.8600 ?
N6 H6A 0.8600 ?
N6 H6B 0.8600 ?
O1 S1 1.4686(18) ?
O2 S1 1.4501(19) ?
O3 S1 1.4332(19) ?
O5 H5 0.8200 ?
O6 S2 1.4450(19) ?
O7 S2 1.432(2) ?
O8 S2 1.4558(19) ?
O10 H10A 0.8200 ?
O1W H1WB 0.8209 ?
O1W H1WA 0.9278 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N5 H5A O6 . 0.86 2.28 3.109(3) 161.5
N5 H5B O4 . 0.86 2.08 2.703(3) 129.2
N6 H6A O1 1_655 0.86 2.64 3.207(3) 124.6
N6 H6A O3 1_655 0.86 2.51 3.365(3) 172.6
N6 H6B O9 . 0.86 2.03 2.664(3) 130.2
O5 H5 O8 3_657 0.82 1.84 2.651(2) 168.3
O10 H10A O1W 2_656 0.82 1.81 2.631(3) 179.3
O1W H1WB O6 . 0.82 2.06 2.858(3) 163.8
O1W H1WA O2 . 0.93 1.91 2.832(3) 171.4
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
N1 C1 C2 C3 1.0(4)
C1 C2 C3 C4 0.9(5)
C2 C3 C4 C5 -2.2(4)
C2 C3 C4 C9 176.7(3)
C3 C4 C5 N1 1.8(4)
C9 C4 C5 N1 -177.2(2)
C3 C4 C5 C6 -178.7(2)
C9 C4 C5 C6 2.3(4)
N1 C5 C6 N2 -3.6(3)
C4 C5 C6 N2 176.9(2)
N1 C5 C6 C7 175.1(2)
C4 C5 C6 C7 -4.4(4)
N2 C6 C7 C10 2.9(4)
C5 C6 C7 C10 -175.7(2)
N2 C6 C7 C8 -177.7(2)
C5 C6 C7 C8 3.6(4)
C10 C7 C8 C9 178.4(3)
C6 C7 C8 C9 -0.9(5)
C7 C8 C9 C4 -1.2(5)
C3 C4 C9 C8 -178.4(3)
C5 C4 C9 C8 0.4(5)
C6 C7 C10 C11 -2.1(4)
C8 C7 C10 C11 178.6(3)
C7 C10 C11 C12 0.3(5)
C10 C11 C12 N2 0.8(5)
N3 C13 C14 C15 -0.4(4)
C13 C14 C15 C16 0.3(4)
C14 C15 C16 C17 -0.7(4)
C14 C15 C16 C21 -179.8(3)
C15 C16 C17 N3 1.1(4)
C21 C16 C17 N3 -179.6(2)
C15 C16 C17 C18 -178.8(2)
C21 C16 C17 C18 0.4(4)
N3 C17 C18 N4 -0.5(3)
C16 C17 C18 N4 179.5(2)
N3 C17 C18 C19 178.6(2)
C16 C17 C18 C19 -1.4(3)
N4 C18 C19 C22 1.2(3)
C17 C18 C19 C22 -177.8(2)
N4 C18 C19 C20 -179.0(2)
C17 C18 C19 C20 2.0(3)
C18 C19 C20 C21 -1.6(4)
C22 C19 C20 C21 178.1(3)
C19 C20 C21 C16 0.6(4)
C17 C16 C21 C20 0.0(4)
C15 C16 C21 C20 179.2(3)
C18 C19 C22 C23 0.5(4)
C20 C19 C22 C23 -179.3(2)
C19 C22 C23 C24 -1.1(4)
C22 C23 C24 N4 0.1(4)
C30 C25 C26 N5 -179.5(2)
C31 C25 C26 N5 1.5(4)
C30 C25 C26 C27 0.1(3)
C31 C25 C26 C27 -178.9(2)
N5 C26 C27 C28 179.5(2)
C25 C26 C27 C28 -0.1(3)
C26 C27 C28 C29 0.4(4)
C26 C27 C28 S1 177.37(18)
C27 C28 C29 C30 -0.7(4)
S1 C28 C29 C30 -177.68(19)
C28 C29 C30 C25 0.7(4)
C26 C25 C30 C29 -0.5(4)
C31 C25 C30 C29 178.6(2)
C30 C25 C31 O4 -174.4(2)
C26 C25 C31 O4 4.6(4)
C30 C25 C31 O5 5.4(3)
C26 C25 C31 O5 -175.5(2)
C37 C32 C33 N6 -177.5(2)
C38 C32 C33 N6 1.0(4)
C37 C32 C33 C34 1.8(3)
C38 C32 C33 C34 -179.7(2)
N6 C33 C34 C35 178.5(2)
C32 C33 C34 C35 -0.8(4)
C33 C34 C35 C36 -0.7(4)
C33 C34 C35 S2 173.92(18)
C34 C35 C36 C37 1.2(4)
S2 C35 C36 C37 -173.51(19)
C35 C36 C37 C32 -0.1(4)
C33 C32 C37 C36 -1.3(4)
C38 C32 C37 C36 -179.8(2)
C37 C32 C38 O9 -172.9(3)
C33 C32 C38 O9 8.6(4)
C37 C32 C38 O10 8.8(3)
C33 C32 C38 O10 -169.7(2)
C2 C1 N1 C5 -1.5(4)
C2 C1 N1 Cu1 172.4(2)
C4 C5 N1 C1 0.1(4)
C6 C5 N1 C1 -179.5(2)
C4 C5 N1 Cu1 -175.1(2)
C6 C5 N1 Cu1 5.4(3)
N2 Cu1 N1 C1 -178.5(2)
N4 Cu1 N1 C1 0.7(2)
N3 Cu1 N1 C1 -85.4(2)
O1 Cu1 N1 C1 94.9(2)
N2 Cu1 N1 C5 -4.30(16)
N4 Cu1 N1 C5 174.95(16)
N3 Cu1 N1 C5 88.83(16)
O1 Cu1 N1 C5 -90.88(16)
C11 C12 N2 C6 0.0(4)
C11 C12 N2 Cu1 176.7(2)
C7 C6 N2 C12 -1.9(4)
C5 C6 N2 C12 176.8(2)
C7 C6 N2 Cu1 -179.06(19)
C5 C6 N2 Cu1 -0.4(3)
N4 Cu1 N2 C12 51(5)
N3 Cu1 N2 C12 66.0(3)
N1 Cu1 N2 C12 -174.3(3)
O1 Cu1 N2 C12 -60.2(2)
N4 Cu1 N2 C6 -133(5)
N3 Cu1 N2 C6 -117.17(17)
N1 Cu1 N2 C6 2.55(17)
O1 Cu1 N2 C6 116.70(17)
C14 C13 N3 C17 0.9(4)
C14 C13 N3 Cu1 179.6(2)
C16 C17 N3 C13 -1.2(3)
C18 C17 N3 C13 178.7(2)
C16 C17 N3 Cu1 179.77(19)
C18 C17 N3 Cu1 -0.2(3)
N2 Cu1 N3 C13 2.1(2)
N4 Cu1 N3 C13 -178.2(2)
N1 Cu1 N3 C13 -82.4(2)
O1 Cu1 N3 C13 97.3(2)
N2 Cu1 N3 C17 -179.15(16)
N4 Cu1 N3 C17 0.57(16)
N1 Cu1 N3 C17 96.40(17)
O1 Cu1 N3 C17 -83.93(17)
C23 C24 N4 C18 1.6(4)
C23 C24 N4 Cu1 176.73(19)
C19 C18 N4 C24 -2.3(3)
C17 C18 N4 C24 176.7(2)
C19 C18 N4 Cu1 -178.07(18)
C17 C18 N4 Cu1 0.9(3)
N2 Cu1 N4 C24 -161(5)
N3 Cu1 N4 C24 -176.2(2)
N1 Cu1 N4 C24 64.2(2)
O1 Cu1 N4 C24 -50.0(2)
N2 Cu1 N4 C18 15(5)
N3 Cu1 N4 C18 -0.82(16)
N1 Cu1 N4 C18 -120.40(16)
O1 Cu1 N4 C18 125.34(16)
N2 Cu1 O1 S1 98.77(13)
N4 Cu1 O1 S1 -80.25(13)
N3 Cu1 O1 S1 0.20(17)
N1 Cu1 O1 S1 179.89(12)
Cu1 O1 S1 O3 -158.05(12)
Cu1 O1 S1 O2 -28.56(16)
Cu1 O1 S1 C28 86.18(14)
C27 C28 S1 O3 133.2(2)
C29 C28 S1 O3 -49.7(2)
C27 C28 S1 O2 8.2(2)
C29 C28 S1 O2 -174.7(2)
C27 C28 S1 O1 -108.8(2)
C29 C28 S1 O1 68.3(2)
C34 C35 S2 O7 137.1(2)
C36 C35 S2 O7 -48.1(2)
C34 C35 S2 O6 -101.7(2)
C36 C35 S2 O6 73.1(2)
C34 C35 S2 O8 16.2(2)
C36 C35 S2 O8 -169.1(2)
