#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/65/2206522.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_2206522
loop_
_publ_author_name
'Wei-Dong Wang'
'Xin-Hua Li'
_publ_section_title
;Diaqua-κ²O-tris(1,10-phenanthroline)-1κ²N,N';2κ⁴N,N'-μ-5-sulfonatoisophthalato-1:2κ⁴O¹,O^1'^:O³,O^3'^-dicopper(II)
 perchlorate trihydrate
;
_journal_coeditor_code           RN6053
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1534
_journal_page_last               m1536
_journal_paper_doi               10.1107/S1600536805021641
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cu2 (C8 H3 O7 S) (C12 H8 N2)3 (H2 O)2] Cl O4, 3H2 O'
_chemical_formula_moiety         'C44 H31 Cu2 N6 O9 S, Cl O4, 3(H2 O)'
_chemical_formula_sum            'C44 H37 Cl Cu2 N6 O16 S'
_chemical_formula_weight         1100.39
_chemical_name_systematic
;
Diaqua-κ²O-tris(1,10-phenanthroline)-1κ²N,N';2κ⁴N,N'-
μ-5-sulfonatoisophthalato-1:2κ⁴O¹,O^1'^:O³,O^3'^-dicopper(II)
perchlorate trihydrate
;
_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                117.5830(10)
_cell_angle_beta                 95.397(2)
_cell_angle_gamma                103.7320(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7224(9)
_cell_length_b                   15.1064(12)
_cell_length_c                   15.2183(11)
_cell_measurement_reflns_used    7887
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.58
_cell_volume                     2254.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11966
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         7887
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0735P)²+2.2465P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                6173
_reflns_number_total             7887
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rn6053.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               2206522
_cod_database_fobs_code          2206522
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_type_symbol
Cu1 0.22161(5) 0.00546(5) 0.73381(4) 0.03129(18) Uani d . 1 Cu
Cu2 -0.01999(5) 0.42493(4) 1.21359(4) 0.03385(18) Uani d . 1 Cu
S1 -0.43083(11) -0.14274(10) 0.81264(10) 0.0391(3) Uani d . 1 S
Cl1 0.44046(18) 0.34622(15) 0.73001(14) 0.0725(5) Uani d . 1 Cl
N1 0.2928(4) -0.0511(3) 0.6114(3) 0.0372(10) Uani d . 1 N
N2 0.1538(4) 0.0716(3) 0.6614(3) 0.0358(10) Uani d . 1 N
N3 -0.1743(4) 0.4280(3) 1.1479(3) 0.0361(10) Uani d . 1 N
N4 0.0517(4) 0.5480(3) 1.1758(3) 0.0384(10) Uani d . 1 N
N5 -0.0198(4) 0.5265(3) 1.3619(3) 0.0355(10) Uani d . 1 N
N6 0.1413(4) 0.4371(3) 1.2800(3) 0.0368(10) Uani d . 1 N
O1 0.1223(3) 0.0429(3) 0.8329(2) 0.0365(8) Uani d . 1 O
O2 -0.0018(3) -0.1119(3) 0.7146(3) 0.0434(9) Uani d . 1 O
O3 -0.0373(3) 0.2849(2) 1.0992(2) 0.0346(8) Uani d . 1 O
O4 -0.1588(3) 0.2154(2) 1.1700(2) 0.0369(8) Uani d . 1 O
O5 -0.4995(4) -0.0714(4) 0.8403(5) 0.0930(18) Uani d . 1 O
O6 -0.4530(4) -0.2084(4) 0.8547(4) 0.0861(17) Uani d . 1 O
O7 -0.4411(4) -0.1977(5) 0.7061(3) 0.108(2) Uani d . 1 O
O8 0.2811(3) -0.0741(3) 0.7884(3) 0.0511(10) Uani d . 1 O
H8B 0.3551 -0.0513 0.8060 0.077 Uiso calc R 1 H
H8A 0.2240 -0.1120 0.7953 0.077 Uiso d R 1 H
O9 0.3781(3) 0.1611(3) 0.8353(3) 0.0593(11) Uani d . 1 O
H9B 0.3637 0.1931 0.8912 0.089 Uiso calc R 1 H
H9A 0.3765 0.2021 0.8144 0.089 Uiso d R 1 H
O10 0.5426(6) 0.4170(7) 0.7969(7) 0.175(4) Uani d . 1 O
O11 0.3633(8) 0.3173(6) 0.7833(6) 0.154(3) Uani d . 1 O
O12 0.4492(11) 0.2686(10) 0.6520(8) 0.287(7) Uani d . 1 O
O13 0.3794(8) 0.4010(8) 0.6963(6) 0.176(4) Uani d . 1 O
O14 0.2878(4) 0.2179(4) 0.0104(4) 0.0636(12) Uani d D 1 O
O15 0.6521(6) 0.6865(6) 0.5365(5) 0.104(2) Uani d D 1 O
O16 0.5996(6) 0.1166(5) 0.8140(7) 0.131(3) Uani d D 1 O
C1 0.0215(4) -0.0312(4) 0.7969(4) 0.0308(11) Uani d . 1 C
C2 -0.0729(4) -0.0110(3) 0.8575(3) 0.0271(10) Uani d . 1 C
C3 -0.0476(4) 0.0819(3) 0.9498(3) 0.0279(10) Uani d . 1 C
H3 0.0297 0.1305 0.9758 0.034 Uiso calc R 1 H
C4 -0.1358(4) 0.1032(3) 1.0039(3) 0.0269(10) Uani d . 1 C
C5 -0.2521(4) 0.0320(4) 0.9640(3) 0.0302(11) Uani d . 1 C
H5 -0.3119 0.0450 0.9997 0.036 Uiso calc R 1 H
C6 -0.2780(4) -0.0591(4) 0.8696(3) 0.0312(11) Uani d . 1 C
C7 -0.1893(4) -0.0815(4) 0.8176(4) 0.0299(11) Uani d . 1 C
H7 -0.2076 -0.1438 0.7557 0.036 Uiso calc R 1 H
C8 -0.1086(4) 0.2084(3) 1.0997(3) 0.0286(10) Uani d . 1 C
C9 0.3615(5) -0.1119(5) 0.5887(5) 0.0504(15) Uani d . 1 C
H9 0.3838 -0.1334 0.6341 0.060 Uiso calc R 1 H
C10 0.4022(6) -0.1454(5) 0.4991(5) 0.0614(17) Uani d . 1 C
H10 0.4490 -0.1901 0.4846 0.074 Uiso calc R 1 H
C11 0.3736(6) -0.1130(5) 0.4329(5) 0.0638(18) Uani d . 1 C
H11 0.4017 -0.1341 0.3736 0.077 Uiso calc R 1 H
C12 0.3008(5) -0.0469(5) 0.4548(4) 0.0515(15) Uani d . 1 C
C13 0.2670(6) -0.0058(6) 0.3920(5) 0.0672(19) Uani d . 1 C
H13 0.2931 -0.0233 0.3320 0.081 Uiso calc R 1 H
C14 0.1984(6) 0.0577(6) 0.4184(5) 0.0656(19) Uani d . 1 C
H14 0.1779 0.0834 0.3762 0.079 Uiso calc R 1 H
C15 0.1556(5) 0.0871(5) 0.5103(4) 0.0489(15) Uani d . 1 C
C16 0.0821(6) 0.1518(5) 0.5426(5) 0.0591(17) Uani d . 1 C
H16 0.0558 0.1778 0.5025 0.071 Uiso calc R 1 H
C17 0.0498(6) 0.1764(5) 0.6321(5) 0.0597(17) Uani d . 1 C
H17 0.0032 0.2209 0.6549 0.072 Uiso calc R 1 H
C18 0.0873(5) 0.1341(4) 0.6898(4) 0.0485(14) Uani d . 1 C
H18 0.0641 0.1510 0.7510 0.058 Uiso calc R 1 H
C19 0.2625(4) -0.0174(4) 0.5456(4) 0.0390(12) Uani d . 1 C
C20 0.1881(4) 0.0484(4) 0.5723(4) 0.0375(12) Uani d . 1 C
C21 -0.2852(5) 0.3666(4) 1.1303(4) 0.0472(14) Uani d . 1 C
H21 -0.2958 0.3199 1.1549 0.057 Uiso calc R 1 H
C22 -0.3861(5) 0.3686(5) 1.0770(5) 0.0545(16) Uani d . 1 C
H22 -0.4623 0.3235 1.0659 0.065 Uiso calc R 1 H
C23 -0.3734(5) 0.4368(5) 1.0411(5) 0.0536(15) Uani d . 1 C
H23 -0.4407 0.4381 1.0047 0.064 Uiso calc R 1 H
C24 -0.2583(5) 0.5052(4) 1.0592(4) 0.0411(13) Uani d . 1 C
C25 -0.2373(6) 0.5802(5) 1.0264(4) 0.0522(15) Uani d . 1 C
H25 -0.3022 0.5858 0.9914 0.063 Uiso calc R 1 H
C26 -0.1253(6) 0.6433(5) 1.0450(4) 0.0541(16) Uani d . 1 C
H26 -0.1144 0.6930 1.0242 0.065 Uiso calc R 1 H
C27 -0.0224(5) 0.6361(4) 1.0960(4) 0.0407(13) Uani d . 1 C
C28 0.0958(6) 0.6961(4) 1.1142(4) 0.0525(15) Uani d . 1 C
H28 0.1117 0.7454 1.0929 0.063 Uiso calc R 1 H
C29 0.1892(6) 0.6835(5) 1.1632(5) 0.0578(17) Uani d . 1 C
H29 0.2684 0.7252 1.1774 0.069 Uiso calc R 1 H
C30 0.1629(5) 0.6067(4) 1.1913(4) 0.0504(14) Uani d . 1 C
H30 0.2266 0.5963 1.2223 0.060 Uiso calc R 1 H
C31 -0.1605(5) 0.4971(4) 1.1121(4) 0.0342(11) Uani d . 1 C
C32 -0.0400(5) 0.5625(4) 1.1297(3) 0.0338(11) Uani d . 1 C
C33 -0.1026(5) 0.5687(4) 1.4028(4) 0.0420(13) Uani d . 1 C
H33 -0.1769 0.5504 1.3605 0.050 Uiso calc R 1 H
C34 -0.0816(6) 0.6395(4) 1.5071(4) 0.0482(15) Uani d . 1 C
H34 -0.1419 0.6665 1.5332 0.058 Uiso calc R 1 H
C35 0.0258(6) 0.6688(4) 1.5696(4) 0.0508(15) Uani d . 1 C
H35 0.0398 0.7168 1.6388 0.061 Uiso calc R 1 H
C36 0.1165(5) 0.6275(4) 1.5313(4) 0.0390(12) Uani d . 1 C
C37 0.2344(6) 0.6522(4) 1.5888(4) 0.0504(15) Uani d . 1 C
H37 0.2544 0.6996 1.6586 0.061 Uiso calc R 1 H
C38 0.3168(5) 0.6109(4) 1.5474(4) 0.0510(15) Uani d . 1 C
H38 0.3923 0.6302 1.5885 0.061 Uiso calc R 1 H
C39 0.2918(5) 0.5368(4) 1.4403(4) 0.0428(13) Uani d . 1 C
C40 0.3726(5) 0.4896(5) 1.3910(5) 0.0506(15) Uani d . 1 C
H40 0.4506 0.5070 1.4270 0.061 Uiso calc R 1 H
C41 0.3365(5) 0.4172(5) 1.2890(5) 0.0542(15) Uani d . 1 C
H41 0.3898 0.3848 1.2553 0.065 Uiso calc R 1 H
C42 0.2202(5) 0.3924(4) 1.2361(4) 0.0435(13) Uani d . 1 C
H42 0.1966 0.3423 1.1670 0.052 Uiso calc R 1 H
C43 0.0882(5) 0.5559(4) 1.4254(4) 0.0342(11) Uani d . 1 C
C44 0.1755(4) 0.5091(4) 1.3813(4) 0.0340(11) Uani d . 1 C
H14A 0.329(5) 0.203(5) 0.047(4) 0.051 Uiso d D 1 H
H14B 0.230(4) 0.168(4) -0.024(4) 0.051 Uiso d D 1 H
H15A 0.630(5) 0.721(4) 0.594(4) 0.051 Uiso d D 1 H
H15B 0.636(6) 0.652(5) 0.478(3) 0.051 Uiso d D 1 H
H16A 0.565(5) 0.050(4) 0.801(4) 0.051 Uiso d D 1 H
H16B 0.530(4) 0.136(4) 0.831(4) 0.051 Uiso d D 1 H
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'
Cl Cl 0.1484 0.1585 '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
O1 Cu1 O8 90.75(15) n
O1 Cu1 N1 168.72(16) yes
O8 Cu1 N1 93.07(17) n
O1 Cu1 N2 93.01(16) n
O8 Cu1 N2 173.23(17) n
N1 Cu1 N2 82.21(17) yes
O1 Cu1 O9 92.68(14) yes
O8 Cu1 O9 95.31(16) n
N1 Cu1 O9 97.53(16) n
N2 Cu1 O9 90.14(16) n
O3 Cu2 N6 91.55(15) n
O3 Cu2 N3 92.23(15) n
N6 Cu2 N3 173.72(16) n
O3 Cu2 N5 153.08(15) yes
N6 Cu2 N5 82.01(17) yes
N3 Cu2 N5 96.77(17) n
O3 Cu2 N4 110.68(14) yes
N6 Cu2 N4 94.24(17) n
N3 Cu2 N4 79.73(16) yes
N5 Cu2 N4 95.90(16) n
O6 S1 O7 113.6(4) ?
O6 S1 O5 112.9(3) ?
O7 S1 O5 111.9(4) ?
O6 S1 C6 107.0(2) ?
O7 S1 C6 106.5(3) ?
O5 S1 C6 104.0(2) ?
O12 Cl1 O10 117.3(7) ?
O12 Cl1 O11 113.2(8) ?
O10 Cl1 O11 107.9(6) ?
O12 Cl1 O13 107.8(8) ?
O10 Cl1 O13 106.9(6) ?
O11 Cl1 O13 102.4(5) ?
C9 N1 C19 118.6(5) ?
C9 N1 Cu1 129.6(4) ?
C19 N1 Cu1 111.7(3) ?
C18 N2 C20 118.0(5) ?
C18 N2 Cu1 129.4(4) ?
C20 N2 Cu1 112.5(3) ?
C21 N3 C31 117.6(4) ?
C21 N3 Cu2 127.1(4) ?
C31 N3 Cu2 115.1(3) ?
C30 N4 C32 118.2(5) ?
C30 N4 Cu2 132.0(4) ?
C32 N4 Cu2 109.8(3) ?
C33 N5 C43 117.5(4) ?
C33 N5 Cu2 131.9(4) ?
C43 N5 Cu2 110.6(3) ?
C42 N6 C44 118.5(4) ?
C42 N6 Cu2 128.0(3) ?
C44 N6 Cu2 113.1(3) ?
C1 O1 Cu1 108.7(3) ?
C8 O3 Cu2 115.4(3) ?
Cu1 O8 H8B 109.5 ?
Cu1 O8 H8A 109.5 ?
H8B O8 H8A 139.9 ?
Cu1 O9 H9B 109.5 ?
Cu1 O9 H9A 109.5 ?
H9B O9 H9A 100.0 ?
H14A O14 H14B 107(6) ?
H15A O15 H15B 150(7) ?
H16A O16 H16B 93(5) ?
O2 C1 O1 122.9(4) ?
O2 C1 C2 120.5(4) ?
O1 C1 C2 116.4(4) ?
C7 C2 C3 119.2(4) ?
C7 C2 C1 119.9(4) ?
C3 C2 C1 120.7(4) ?
C4 C3 C2 121.0(4) ?
C4 C3 H3 119.5 ?
C2 C3 H3 119.5 ?
C3 C4 C5 119.6(4) ?
C3 C4 C8 119.8(4) ?
C5 C4 C8 120.3(4) ?
C4 C5 C6 119.1(4) ?
C4 C5 H5 120.4 ?
C6 C5 H5 120.4 ?
C7 C6 C5 121.1(4) ?
C7 C6 S1 120.0(3) ?
C5 C6 S1 118.7(4) ?
C6 C7 C2 119.9(4) ?
C6 C7 H7 120.0 ?
C2 C7 H7 120.0 ?
O4 C8 O3 124.8(4) ?
O4 C8 C4 120.3(4) ?
O3 C8 C4 114.8(4) ?
N1 C9 C10 122.4(6) ?
N1 C9 H9 118.8 ?
C10 C9 H9 118.8 ?
C11 C10 C9 120.0(6) ?
C11 C10 H10 120.0 ?
C9 C10 H10 120.0 ?
C10 C11 C12 119.5(6) ?
C10 C11 H11 120.3 ?
C12 C11 H11 120.3 ?
C19 C12 C11 117.3(6) ?
C19 C12 C13 118.2(6) ?
C11 C12 C13 124.5(6) ?
C14 C13 C12 121.1(6) ?
C14 C13 H13 119.5 ?
C12 C13 H13 119.5 ?
C13 C14 C15 121.6(6) ?
C13 C14 H14 119.2 ?
C15 C14 H14 119.2 ?
C20 C15 C16 116.8(6) ?
C20 C15 C14 118.1(6) ?
C16 C15 C14 125.1(6) ?
C17 C16 C15 119.9(6) ?
C17 C16 H16 120.0 ?
C15 C16 H16 120.0 ?
C16 C17 C18 119.2(6) ?
C16 C17 H17 120.4 ?
C18 C17 H17 120.4 ?
N2 C18 C17 122.7(6) ?
N2 C18 H18 118.6 ?
C17 C18 H18 118.6 ?
N1 C19 C12 122.2(5) ?
N1 C19 C20 117.3(5) ?
C12 C19 C20 120.5(5) ?
N2 C20 C15 123.2(5) ?
N2 C20 C19 116.2(4) ?
C15 C20 C19 120.5(5) ?
N3 C21 C22 123.2(5) ?
N3 C21 H21 118.4 ?
C22 C21 H21 118.4 ?
C23 C22 C21 119.6(5) ?
C23 C22 H22 120.2 ?
C21 C22 H22 120.2 ?
C22 C23 C24 119.7(5) ?
C22 C23 H23 120.1 ?
C24 C23 H23 120.1 ?
C31 C24 C23 117.2(5) ?
C31 C24 C25 119.4(5) ?
C23 C24 C25 123.4(5) ?
C26 C25 C24 121.0(5) ?
C26 C25 H25 119.5 ?
C24 C25 H25 119.5 ?
C25 C26 C27 121.7(5) ?
C25 C26 H26 119.1 ?
C27 C26 H26 119.1 ?
C28 C27 C32 116.7(5) ?
C28 C27 C26 124.5(5) ?
C32 C27 C26 118.8(5) ?
C29 C28 C27 120.6(5) ?
C29 C28 H28 119.7 ?
C27 C28 H28 119.7 ?
C28 C29 C30 118.4(6) ?
C28 C29 H29 120.8 ?
C30 C29 H29 120.8 ?
N4 C30 C29 123.0(6) ?
N4 C30 H30 118.5 ?
C29 C30 H30 118.5 ?
N3 C31 C24 122.6(5) ?
N3 C31 C32 117.7(4) ?
C24 C31 C32 119.6(5) ?
N4 C32 C27 123.0(5) ?
N4 C32 C31 117.6(4) ?
C27 C32 C31 119.4(5) ?
N5 C33 C34 122.2(5) ?
N5 C33 H33 118.9 ?
C34 C33 H33 118.9 ?
C35 C34 C33 120.1(5) ?
C35 C34 H34 119.9 ?
C33 C34 H34 119.9 ?
C34 C35 C36 120.4(5) ?
C34 C35 H35 119.8 ?
C36 C35 H35 119.8 ?
C35 C36 C43 116.2(5) ?
C35 C36 C37 126.2(5) ?
C43 C36 C37 117.6(5) ?
C38 C37 C36 123.1(5) ?
C38 C37 H37 118.4 ?
C36 C37 H37 118.4 ?
C37 C38 C39 121.3(5) ?
C37 C38 H38 119.3 ?
C39 C38 H38 119.3 ?
C40 C39 C44 117.7(5) ?
C40 C39 C38 125.0(5) ?
C44 C39 C38 117.2(5) ?
C41 C40 C39 119.5(5) ?
C41 C40 H40 120.3 ?
C39 C40 H40 120.3 ?
C40 C41 C42 119.7(5) ?
C40 C41 H41 120.2 ?
C42 C41 H41 120.2 ?
N6 C42 C41 122.6(5) ?
N6 C42 H42 118.7 ?
C41 C42 H42 118.7 ?
N5 C43 C36 123.6(5) ?
N5 C43 C44 117.1(4) ?
C36 C43 C44 119.3(5) ?
N6 C44 C39 121.9(5) ?
N6 C44 C43 116.7(4) ?
C39 C44 C43 121.4(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 1.950(3) yes
Cu1 O8 1.958(3) yes
Cu1 N1 2.013(4) n
Cu1 N2 2.019(4) n
Cu1 O9 2.309(4) yes
Cu2 O3 1.966(3) yes
Cu2 N6 1.984(4) n
Cu2 N3 2.004(4) n
Cu2 N5 2.059(4) n
Cu2 N4 2.198(4) n
S1 O6 1.398(4) ?
S1 O7 1.415(5) ?
S1 O5 1.429(5) ?
S1 C6 1.782(5) ?
Cl1 O12 1.259(8) ?
Cl1 O10 1.330(7) ?
Cl1 O11 1.394(6) ?
Cl1 O13 1.437(8) ?
N1 C9 1.313(6) ?
N1 C19 1.371(6) ?
N2 C18 1.312(6) ?
N2 C20 1.361(6) ?
N3 C21 1.324(6) ?
N3 C31 1.369(6) ?
N4 C30 1.320(7) ?
N4 C32 1.345(6) ?
N5 C33 1.333(6) ?
N5 C43 1.356(6) ?
N6 C42 1.324(6) ?
N6 C44 1.358(6) ?
O1 C1 1.277(5) ?
O2 C1 1.222(5) ?
O3 C8 1.260(5) ?
O4 C8 1.242(5) ?
O8 H8B 0.8200 ?
O8 H8A 0.8200 ?
O9 H9B 0.8200 ?
O9 H9A 0.8200 ?
O14 H14A 0.84(4) ?
O14 H14B 0.79(4) ?
O15 H15A 0.88(4) ?
O15 H15B 0.76(4) ?
O16 H16A 0.91(4) ?
O16 H16B 0.95(4) ?
C1 C2 1.504(6) ?
C2 C7 1.386(6) ?
C2 C3 1.389(6) ?
C3 C4 1.387(6) ?
C3 H3 0.9300 ?
C4 C5 1.388(6) ?
C4 C8 1.509(6) ?
C5 C6 1.392(6) ?
C5 H5 0.9300 ?
C6 C7 1.377(6) ?
C7 H7 0.9300 ?
C9 C10 1.394(8) ?
C9 H9 0.9300 ?
C10 C11 1.356(9) ?
C10 H10 0.9300 ?
C11 C12 1.408(9) ?
C11 H11 0.9300 ?
C12 C19 1.397(7) ?
C12 C13 1.432(9) ?
C13 C14 1.342(10) ?
C13 H13 0.9300 ?
C14 C15 1.437(9) ?
C14 H14 0.9300 ?
C15 C20 1.388(7) ?
C15 C16 1.405(9) ?
C16 C17 1.354(9) ?
C16 H16 0.9300 ?
C17 C18 1.398(8) ?
C17 H17 0.9300 ?
C18 H18 0.9300 ?
C19 C20 1.420(7) ?
C21 C22 1.385(8) ?
C21 H21 0.9300 ?
C22 C23 1.358(8) ?
C22 H22 0.9300 ?
C23 C24 1.403(8) ?
C23 H23 0.9300 ?
C24 C31 1.401(7) ?
C24 C25 1.417(8) ?
C25 C26 1.341(8) ?
C25 H25 0.9300 ?
C26 C27 1.426(8) ?
C26 H26 0.9300 ?
C27 C28 1.385(8) ?
C27 C32 1.407(7) ?
C28 C29 1.367(9) ?
C28 H28 0.9300 ?
C29 C30 1.392(8) ?
C29 H29 0.9300 ?
C30 H30 0.9300 ?
C31 C32 1.437(7) ?
C33 C34 1.397(7) ?
C33 H33 0.9300 ?
C34 C35 1.344(8) ?
C34 H34 0.9300 ?
C35 C36 1.398(8) ?
C35 H35 0.9300 ?
C36 C43 1.412(7) ?
C36 C37 1.429(8) ?
C37 C38 1.325(8) ?
C37 H37 0.9300 ?
C38 C39 1.435(7) ?
C38 H38 0.9300 ?
C39 C40 1.389(8) ?
C39 C44 1.410(7) ?
C40 C41 1.366(8) ?
C40 H40 0.9300 ?
C41 C42 1.385(8) ?
C41 H41 0.9300 ?
C42 H42 0.9300 ?
C43 C44 1.425(7) ?
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
O16 H16B O9 . 0.95(4) 1.90(4) 2.843(8) 168(5)
O15 H15B O13 2_666 0.76(4) 2.37(5) 3.101(10) 162(7)
O15 H15A O7 1_665 0.88(4) 1.99(4) 2.858(8) 169(6)
O14 H14B O1 1_554 0.79(4) 2.11(5) 2.831(5) 151(6)
O14 H14A O6 2_556 0.84(4) 1.95(5) 2.765(6) 164(6)
O9 H9A O11 . 0.82 2.04 2.851(8) 171
O9 H9B O14 1_556 0.82 2.01 2.793(7) 159
O8 H8A O4 2_557 0.82 1.89 2.643(5) 152
O8 H8B O5 1_655 0.82 1.87 2.603(5) 148
