#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/71/2207113.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_2207113
loop_
_publ_author_name
'Fan, Sai-Rong'
'Zhu, Long-Guan'
_publ_section_title
;catena-Poly[[hexakis(1H-benzimidazole)bis(μ²-5-sulfonatosalicylato)tricopper(II)]
 octahydrate]
;
_journal_coeditor_code           YA6263
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2080
_journal_page_last               m2082
_journal_paper_doi               10.1107/S160053680503000X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu3 (C7 H6 N2)6 (C7 H3 S O6)2], 8H2 O'
_chemical_formula_moiety         'C56 H42 Cu3 N12 O12 S2, 8H2 O'
_chemical_formula_sum            'C56 H58 Cu3 N12 O20 S2'
_chemical_formula_weight         1473.88
_chemical_name_systematic
;
 ?
;
_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                99.3020(10)
_cell_angle_beta                 93.6900(10)
_cell_angle_gamma                107.1550(10)
_cell_formula_units_Z            1
_cell_length_a                   11.1489(6)
_cell_length_b                   11.9699(6)
_cell_length_c                   12.5693(6)
_cell_measurement_reflns_used    5186
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      2.2
_cell_volume                     1570.48(14)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.020
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11391
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.16
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             755
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.660
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.22
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5475
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.21
_refine_ls_R_factor_all          0.075
_refine_ls_R_factor_gt           0.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0484P)²+6.6709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.159
_refine_ls_wR_factor_ref         0.161
_reflns_number_gt                5149
_reflns_number_total             5475
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ya6263.cif
_cod_data_source_block           I
_cod_database_code               2207113
_cod_database_fobs_code          2207113
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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.18297(6) 0.36682(6) 1.21624(5) 0.02564(19) Uani d . 1 . . Cu
Cu2 0.5000 0.5000 1.0000 0.0282(2) Uani d S 1 . . Cu
S1 -0.08891(12) 0.38480(12) 0.67725(10) 0.0262(3) Uani d . 1 . . S
N1 0.0885(4) 0.2634(4) 1.3118(3) 0.0285(10) Uani d . 1 . . N
N2 -0.0283(5) 0.1999(4) 1.4381(4) 0.0344(11) Uani d . 1 . . N
H2 -0.0675 0.2022 1.4947 0.041 Uiso calc R 1 . . H
N3 0.3475(4) 0.3837(4) 1.3016(4) 0.0315(10) Uani d . 1 . . N
N4 0.4885(5) 0.3356(5) 1.4015(4) 0.0491(14) Uani d . 1 . . N
H4 0.5202 0.2945 1.4385 0.059 Uiso calc R 1 . . H
N5 0.5021(4) 0.6571(4) 0.9636(4) 0.0333(11) Uani d . 1 . . N
N6 0.4524(6) 0.7702(6) 0.8570(5) 0.0578(16) Uani d . 1 . . N
H6 0.4125 0.7902 0.8061 0.069 Uiso calc R 1 . . H
O1 0.2765(3) 0.4331(4) 1.1046(3) 0.0314(9) Uani d . 1 . . O
O2 0.3212(3) 0.4406(4) 0.9388(3) 0.0324(9) Uani d . 1 . . O
O3 0.0252(3) 0.3294(3) 1.1263(3) 0.0301(8) Uani d . 1 . . O
O4 -0.1757(4) 0.4552(4) 0.6815(3) 0.0361(9) Uani d . 1 . . O
O5 0.0276(4) 0.4398(4) 0.6355(3) 0.0398(10) Uani d . 1 . . O
O6 -0.1529(4) 0.2634(3) 0.6171(3) 0.0359(9) Uani d . 1 . . O
O1W 0.1746(4) 0.6734(5) 0.7493(4) 0.0532(12) Uani d D 1 . . O
O2W 0.5983(7) 0.2051(7) 1.5237(8) 0.112(3) Uani d D 1 . . O
O3W 0.3372(10) 0.8597(10) 0.6903(8) 0.141(3) Uani d D 1 . . O
O4W 0.300(2) 0.015(2) 1.399(3) 0.183(11) Uani d PD 0.50 . . O
O5W' 0.575(6) 0.963(5) 1.395(5) 0.14(2) Uani d PU 0.159(17) A 1 O
O5W 0.501(3) 0.906(2) 1.287(2) 0.133(11) Uani d PU 0.341(17) A 2 O
C1 0.0522(5) 0.1398(5) 1.2926(4) 0.0295(12) Uani d . 1 . . C
C2 0.0822(6) 0.0598(6) 1.2137(5) 0.0451(15) Uani d . 1 . . C
H2C 0.1318 0.0858 1.1603 0.054 Uiso calc R 1 . . H
C3 0.0352(8) -0.0601(6) 1.2178(7) 0.060(2) Uani d . 1 . . C
H3 0.0548 -0.1156 1.1669 0.072 Uiso calc R 1 . . H
C4 -0.0404(7) -0.0991(6) 1.2960(6) 0.0575(19) Uani d . 1 . . C
H4C -0.0707 -0.1803 1.2959 0.069 Uiso calc R 1 . . H
C5 -0.0719(6) -0.0212(6) 1.3739(5) 0.0470(16) Uani d . 1 . . C
H5 -0.1239 -0.0479 1.4255 0.056 Uiso calc R 1 . . H
C6 -0.0224(5) 0.0993(5) 1.3719(4) 0.0314(12) Uani d . 1 . . C
C7 0.0381(5) 0.2941(5) 1.3987(4) 0.0310(12) Uani d . 1 . . C
H7 0.0473 0.3726 1.4296 0.037 Uiso calc R 1 . . H
C8 0.4599(5) 0.4778(6) 1.3205(4) 0.0358(13) Uani d . 1 . . C
C9 0.4917(6) 0.5878(6) 1.2901(5) 0.0460(16) Uani d . 1 . . C
H9 0.4336 0.6107 1.2494 0.055 Uiso calc R 1 . . H
C10 0.6126(7) 0.6616(7) 1.3226(6) 0.061(2) Uani d . 1 . . C
H10 0.6366 0.7361 1.3033 0.074 Uiso calc R 1 . . H
C11 0.7014(6) 0.6285(8) 1.3841(6) 0.062(2) Uani d . 1 . . C
H11 0.7828 0.6813 1.4038 0.074 Uiso calc R 1 . . H
C12 0.6717(6) 0.5226(7) 1.4151(6) 0.0534(18) Uani d . 1 . . C
H12 0.7304 0.5008 1.4562 0.064 Uiso calc R 1 . . H
C13 0.5499(6) 0.4475(6) 1.3831(5) 0.0404(15) Uani d . 1 . . C
C14 0.3711(6) 0.3028(6) 1.3513(5) 0.0417(15) Uani d . 1 . . C
H14 0.3117 0.2296 1.3515 0.050 Uiso calc R 1 . . H
C15 0.5868(5) 0.7720(5) 0.9938(5) 0.0384(14) Uani d . 1 . . C
C16 0.6869(7) 0.8229(6) 1.0766(6) 0.0550(18) Uani d . 1 . . C
H16 0.7096 0.7774 1.1229 0.066 Uiso calc R 1 . . H
C17 0.7509(8) 0.9415(7) 1.0877(8) 0.074(2) Uani d . 1 . . C
H17 0.8176 0.9770 1.1428 0.089 Uiso calc R 1 . . H
C18 0.7184(9) 1.0092(7) 1.0190(9) 0.082(3) Uani d . 1 . . C
H18 0.7646 1.0895 1.0287 0.098 Uiso calc R 1 . . H
C19 0.6211(10) 0.9629(7) 0.9371(8) 0.075(3) Uani d . 1 . . C
H19 0.6000 1.0094 0.8909 0.090 Uiso calc R 1 . . H
C20 0.5560(7) 0.8442(6) 0.9265(6) 0.0493(17) Uani d . 1 . . C
C21 0.4249(6) 0.6621(6) 0.8824(5) 0.0427(15) Uani d . 1 . . C
H21 0.3582 0.5972 0.8463 0.051 Uiso calc R 1 . . H
C22 0.2406(5) 0.4197(4) 1.0050(4) 0.0245(11) Uani d . 1 . . C
C23 0.1051(5) 0.3828(4) 0.9614(4) 0.0225(10) Uani d . 1 . . C
C24 0.0071(5) 0.3452(4) 1.0261(4) 0.0220(10) Uani d . 1 . . C
C25 -0.1185(5) 0.3222(5) 0.9793(4) 0.0263(11) Uani d . 1 . . C
H25 -0.1842 0.2978 1.0208 0.032 Uiso calc R 1 . . H
C26 -0.1467(5) 0.3346(5) 0.8754(4) 0.0276(11) Uani d . 1 . . C
H26 -0.2303 0.3193 0.8472 0.033 Uiso calc R 1 . . H
C27 -0.0496(5) 0.3703(4) 0.8115(4) 0.0215(10) Uani d . 1 . . C
C28 0.0741(5) 0.3941(4) 0.8544(4) 0.0230(11) Uani d . 1 . . C
H28 0.1385 0.4182 0.8117 0.028 Uiso calc R 1 . . H
H1B 0.121(5) 0.678(6) 0.794(5) 0.080 Uiso d D 1 . . H
H1A 0.147(6) 0.607(4) 0.705(5) 0.080 Uiso d D 1 . . H
H2A 0.557(6) 0.146(6) 1.551(6) 0.080 Uiso d D 1 . . H
H2B 0.674(3) 0.231(6) 1.555(6) 0.080 Uiso d D 1 . . H
H3A 0.379(8) 0.933(2) 0.693(6) 0.080 Uiso d D 1 . . H
H3B 0.320(9) 0.825(6) 0.623(2) 0.080 Uiso d D 1 . . H
H4A 0.330(15) 0.033(17) 1.465(3) 0.080 Uiso d PD 0.50 . . H
H4B 0.345(16) -0.019(19) 1.362(10) 0.080 Uiso d PD 0.50 . . 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Cu1 O1 . . 91.45(15) yes
O3 Cu1 N1 . . 87.16(16) yes
O1 Cu1 N1 . . 166.81(18) yes
O3 Cu1 N3 . . 172.30(18) yes
O1 Cu1 N3 . . 88.85(17) yes
N1 Cu1 N3 . . 90.79(18) yes
O3 Cu1 O4 . 2_567 97.02(15) yes
O1 Cu1 O4 . 2_567 97.76(16) yes
N1 Cu1 O4 . 2_567 95.42(16) yes
N3 Cu1 O4 . 2_567 90.56(17) yes
O2 Cu2 O2 . 2_667 180.0000(10) yes
O2 Cu2 N5 . . 87.02(17) yes
O2 Cu2 N5 2_667 . 92.98(17) yes
O2 Cu2 N5 . 2_667 92.98(17) no
O2 Cu2 N5 2_667 2_667 87.02(17) no
N5 Cu2 N5 . 2_667 180.0000(10) yes
O5 S1 O4 . . 113.4(3) yes
O5 S1 O6 . . 112.0(2) yes
O4 S1 O6 . . 110.3(2) yes
O5 S1 C27 . . 107.6(2) ?
O4 S1 C27 . . 107.3(2) ?
O6 S1 C27 . . 105.9(2) ?
C7 N1 C1 . . 105.5(5) ?
C7 N1 Cu1 . . 128.5(4) ?
C1 N1 Cu1 . . 125.7(3) ?
C7 N2 C6 . . 107.7(5) ?
C7 N2 H2 . . 126.1 ?
C6 N2 H2 . . 126.1 ?
C14 N3 C8 . . 105.0(5) ?
C14 N3 Cu1 . . 125.4(4) ?
C8 N3 Cu1 . . 129.7(4) ?
C14 N4 C13 . . 107.4(5) ?
C14 N4 H4 . . 126.3 ?
C13 N4 H4 . . 126.3 ?
C21 N5 C15 . . 105.1(5) ?
C21 N5 Cu2 . . 120.4(4) ?
C15 N5 Cu2 . . 133.3(4) ?
C21 N6 C20 . . 108.0(5) ?
C21 N6 H6 . . 126.0 ?
C20 N6 H6 . . 126.0 ?
C22 O1 Cu1 . . 128.8(3) ?
C22 O2 Cu2 . . 116.9(3) ?
C24 O3 Cu1 . . 127.9(3) ?
S1 O4 Cu1 . 2_567 136.4(2) ?
H1B O1W H1A . . 109(6) ?
H2A O2W H2B . . 109(7) ?
H3A O3W H3B . . 108(7) ?
H4A O4W H4B . . 109.4(19) ?
N1 C1 C2 . . 130.5(5) ?
N1 C1 C6 . . 108.8(5) ?
C2 C1 C6 . . 120.6(5) ?
C3 C2 C1 . . 117.2(6) ?
C3 C2 H2C . . 121.4 ?
C1 C2 H2C . . 121.4 ?
C4 C3 C2 . . 121.5(6) ?
C4 C3 H3 . . 119.3 ?
C2 C3 H3 . . 119.3 ?
C5 C4 C3 . . 121.9(7) ?
C5 C4 H4C . . 119.0 ?
C3 C4 H4C . . 119.0 ?
C4 C5 C6 . . 116.8(6) ?
C4 C5 H5 . . 121.6 ?
C6 C5 H5 . . 121.6 ?
N2 C6 C5 . . 132.8(6) ?
N2 C6 C1 . . 105.3(5) ?
C5 C6 C1 . . 121.9(5) ?
N1 C7 N2 . . 112.6(5) ?
N1 C7 H7 . . 123.7 ?
N2 C7 H7 . . 123.7 ?
C9 C8 N3 . . 131.6(5) ?
C9 C8 C13 . . 119.6(6) ?
N3 C8 C13 . . 108.8(6) ?
C10 C9 C8 . . 117.0(6) ?
C10 C9 H9 . . 121.5 ?
C8 C9 H9 . . 121.5 ?
C9 C10 C11 . . 122.2(7) ?
C9 C10 H10 . . 118.9 ?
C11 C10 H10 . . 118.9 ?
C12 C11 C10 . . 121.5(7) ?
C12 C11 H11 . . 119.3 ?
C10 C11 H11 . . 119.3 ?
C11 C12 C13 . . 116.8(7) ?
C11 C12 H12 . . 121.6 ?
C13 C12 H12 . . 121.6 ?
N4 C13 C12 . . 131.9(6) ?
N4 C13 C8 . . 105.3(5) ?
C12 C13 C8 . . 122.8(7) ?
N3 C14 N4 . . 113.5(6) ?
N3 C14 H14 . . 123.2 ?
N4 C14 H14 . . 123.2 ?
C16 C15 N5 . . 132.1(6) ?
C16 C15 C20 . . 118.8(6) ?
N5 C15 C20 . . 109.1(6) ?
C17 C16 C15 . . 118.2(7) ?
C17 C16 H16 . . 120.9 ?
C15 C16 H16 . . 120.9 ?
C16 C17 C18 . . 121.2(8) ?
C16 C17 H17 . . 119.4 ?
C18 C17 H17 . . 119.4 ?
C19 C18 C17 . . 122.4(8) ?
C19 C18 H18 . . 118.8 ?
C17 C18 H18 . . 118.8 ?
C18 C19 C20 . . 116.4(8) ?
C18 C19 H19 . . 121.8 ?
C20 C19 H19 . . 121.8 ?
C19 C20 N6 . . 132.2(7) ?
C19 C20 C15 . . 123.0(7) ?
N6 C20 C15 . . 104.9(6) ?
N5 C21 N6 . . 112.9(6) ?
N5 C21 H21 . . 123.6 ?
N6 C21 H21 . . 123.6 ?
O1 C22 O2 . . 120.0(5) ?
O1 C22 C23 . . 122.2(4) ?
O2 C22 C23 . . 117.7(4) ?
C28 C23 C24 . . 119.3(4) ?
C28 C23 C22 . . 118.3(4) ?
C24 C23 C22 . . 122.3(4) ?
O3 C24 C23 . . 124.4(4) ?
O3 C24 C25 . . 118.0(4) ?
C23 C24 C25 . . 117.6(4) ?
C26 C25 C24 . . 122.2(5) ?
C26 C25 H25 . . 118.9 ?
C24 C25 H25 . . 118.9 ?
C25 C26 C27 . . 119.9(5) ?
C25 C26 H26 . . 120.1 ?
C27 C26 H26 . . 120.1 ?
C28 C27 C26 . . 119.6(4) ?
C28 C27 S1 . . 121.5(4) ?
C26 C27 S1 . . 118.9(4) ?
C27 C28 C23 . . 121.4(5) ?
C27 C28 H28 . . 119.3 ?
C23 C28 H28 . . 119.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . 1.935(4) no
Cu1 O3 . 1.920(3) no
Cu1 O4 2_567 2.330(4) no
Cu1 N1 . 1.990(4) no
Cu1 N3 . 2.004(4) no
Cu2 O2 . 1.965(3) no
Cu2 O2 2_667 1.965(3) no
Cu2 N5 . 2.000(5) no
Cu2 N5 2_667 2.000(5) no
S1 O5 . 1.446(4) no
S1 O4 . 1.457(4) no
S1 O6 . 1.469(4) no
S1 C27 . 1.765(5) ?
N1 C7 . 1.309(7) ?
N1 C1 . 1.390(7) ?
N2 C7 . 1.342(7) ?
N2 C6 . 1.370(7) ?
N2 H2 . 0.8600 ?
N3 C14 . 1.313(8) ?
N3 C8 . 1.392(7) ?
N4 C14 . 1.332(8) ?
N4 C13 . 1.377(9) ?
N4 H4 . 0.8600 ?
N5 C21 . 1.312(8) ?
N5 C15 . 1.396(8) ?
N6 C21 . 1.336(9) ?
N6 C20 . 1.377(9) ?
N6 H6 . 0.8600 ?
O1 C22 . 1.260(6) ?
O2 C22 . 1.262(6) ?
O3 C24 . 1.316(6) ?
O4 Cu1 2_567 2.330(4) ?
O1W H1B . 0.85(6) ?
O1W H1A . 0.85(5) ?
O2W H2A . 0.86(7) ?
O2W H2B . 0.85(5) ?
O3W H3A . 0.86(4) ?
O3W H3B . 0.86(3) ?
O4W H4A . 0.850(11) ?
O4W H4B . 0.853(10) ?
C1 C2 . 1.392(8) ?
C1 C6 . 1.394(8) ?
C2 C3 . 1.386(10) ?
C2 H2C . 0.9300 ?
C3 C4 . 1.384(10) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.377(10) ?
C4 H4C . 0.9300 ?
C5 C6 . 1.388(8) ?
C5 H5 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.383(9) ?
C8 C13 . 1.400(8) ?
C9 C10 . 1.368(10) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.402(11) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.341(11) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.382(9) ?
C12 H12 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 C16 . 1.395(9) ?
C15 C20 . 1.397(9) ?
C16 C17 . 1.366(10) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.376(12) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.365(13) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.372(11) ?
C19 H19 . 0.9300 ?
C21 H21 . 0.9300 ?
C22 C23 . 1.483(7) ?
C23 C28 . 1.405(7) ?
C23 C24 . 1.413(7) ?
C24 C25 . 1.414(7) ?
C25 C26 . 1.366(7) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.395(7) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.377(7) ?
C28 H28 . 0.9300 ?
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
_geom_hbond_publ_flag
N2 H2 O6 1_556 0.86 2.01 2.836(6) 160.5 yes
N4 H4 O2W . 0.86 1.96 2.822(8) 177.9 yes
N6 H6 O3W . 0.86 2.04 2.894(10) 172.0 yes
N6 H6 O1W . 0.86 2.60 3.099(8) 118.4 yes
O1W H1B O3 2_567 0.85(6) 1.96(6) 2.798(6) 170(7) yes
O2W H2A O5W' 2_668 0.86(7) 1.90(7) 2.73(6) 162(8) yes
O2W H2A O5W 2_668 0.86(7) 2.31(6) 3.03(3) 142(8) yes
O2W H2B O6 1_656 0.85(5) 1.94(5) 2.781(8) 170(8) yes
O3W H3A O5W' 2_677 0.86(4) 1.78(7) 2.50(6) 140(7) yes
O3W H3A O5W 2_677 0.86(4) 1.96(4) 2.81(3) 169(9) yes
O3W H3B O2W 2_667 0.86(3) 2.14(6) 2.874(16) 144(8) yes
O4W H4A O5W' 2_668 0.850(11) 1.98(9) 2.80(7) 163(16) yes
O4W H4B O5W 1_545 0.853(10) 2.36(6) 3.20(4) 169(16) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O3 Cu1 N1 C7 . . -94.1(5)
O1 Cu1 N1 C7 . . -178.4(6)
N3 Cu1 N1 C7 . . 93.3(5)
O4 Cu1 N1 C7 2_567 . 2.7(5)
O3 Cu1 N1 C1 . . 79.2(4)
O1 Cu1 N1 C1 . . -5.0(10)
N3 Cu1 N1 C1 . . -93.3(4)
O4 Cu1 N1 C1 2_567 . 176.0(4)
O1 Cu1 N3 C14 . . -135.7(5)
N1 Cu1 N3 C14 . . 31.1(5)
O4 Cu1 N3 C14 2_567 . 126.6(5)
O1 Cu1 N3 C8 . . 43.1(5)
N1 Cu1 N3 C8 . . -150.1(5)
O4 Cu1 N3 C8 2_567 . -54.7(5)
O2 Cu2 N5 C21 . . -28.0(4)
O2 Cu2 N5 C21 2_667 . 152.0(4)
O2 Cu2 N5 C15 . . 166.1(5)
O2 Cu2 N5 C15 2_667 . -13.9(5)
O3 Cu1 O1 C22 . . -17.0(5)
N1 Cu1 O1 C22 . . 66.8(9)
N3 Cu1 O1 C22 . . 155.3(5)
O4 Cu1 O1 C22 2_567 . -114.3(5)
N5 Cu2 O2 C22 . . -109.0(4)
N5 Cu2 O2 C22 2_667 . 71.0(4)
O1 Cu1 O3 C24 . . 2.4(4)
N1 Cu1 O3 C24 . . -164.4(4)
O4 Cu1 O3 C24 2_567 . 100.4(4)
O5 S1 O4 Cu1 . 2_567 -70.1(4)
O6 S1 O4 Cu1 . 2_567 163.4(3)
C27 S1 O4 Cu1 . 2_567 48.5(4)
C7 N1 C1 C2 . . -177.4(6)
Cu1 N1 C1 C2 . . 8.0(8)
C7 N1 C1 C6 . . 0.3(6)
Cu1 N1 C1 C6 . . -174.3(4)
N1 C1 C2 C3 . . 177.4(6)
C6 C1 C2 C3 . . -0.1(9)
C1 C2 C3 C4 . . 1.1(11)
C2 C3 C4 C5 . . -0.4(12)
C3 C4 C5 C6 . . -1.2(11)
C7 N2 C6 C5 . . 179.5(6)
C7 N2 C6 C1 . . 0.7(6)
C4 C5 C6 N2 . . -176.4(6)
C4 C5 C6 C1 . . 2.2(9)
N1 C1 C6 N2 . . -0.6(6)
C2 C1 C6 N2 . . 177.3(5)
N1 C1 C6 C5 . . -179.6(5)
C2 C1 C6 C5 . . -1.6(9)
C1 N1 C7 N2 . . 0.2(6)
Cu1 N1 C7 N2 . . 174.6(4)
C6 N2 C7 N1 . . -0.6(6)
C14 N3 C8 C9 . . -178.8(6)
Cu1 N3 C8 C9 . . 2.2(9)
C14 N3 C8 C13 . . 0.2(6)
Cu1 N3 C8 C13 . . -178.8(4)
N3 C8 C9 C10 . . 179.8(6)
C13 C8 C9 C10 . . 0.9(9)
C8 C9 C10 C11 . . 0.0(11)
C9 C10 C11 C12 . . -0.6(12)
C10 C11 C12 C13 . . 0.4(11)
C14 N4 C13 C12 . . -179.5(7)
C14 N4 C13 C8 . . 0.8(7)
C11 C12 C13 N4 . . -179.1(7)
C11 C12 C13 C8 . . 0.5(10)
C9 C8 C13 N4 . . 178.5(5)
N3 C8 C13 N4 . . -0.6(6)
C9 C8 C13 C12 . . -1.2(9)
N3 C8 C13 C12 . . 179.7(6)
C8 N3 C14 N4 . . 0.3(7)
Cu1 N3 C14 N4 . . 179.4(4)
C13 N4 C14 N3 . . -0.7(7)
C21 N5 C15 C16 . . 177.5(7)
Cu2 N5 C15 C16 . . -15.1(10)
C21 N5 C15 C20 . . -0.2(7)
Cu2 N5 C15 C20 . . 167.2(4)
N5 C15 C16 C17 . . -177.8(7)
C20 C15 C16 C17 . . -0.3(11)
C15 C16 C17 C18 . . -0.4(13)
C16 C17 C18 C19 . . 0.5(16)
C17 C18 C19 C20 . . 0.2(15)
C18 C19 C20 N6 . . 177.7(8)
C18 C19 C20 C15 . . -0.9(13)
C21 N6 C20 C19 . . -178.8(8)
C21 N6 C20 C15 . . 0.0(7)
C16 C15 C20 C19 . . 1.0(11)
N5 C15 C20 C19 . . 179.0(7)
C16 C15 C20 N6 . . -177.9(6)
N5 C15 C20 N6 . . 0.1(7)
C15 N5 C21 N6 . . 0.2(7)
Cu2 N5 C21 N6 . . -169.2(4)
C20 N6 C21 N5 . . -0.1(8)
Cu1 O1 C22 O2 . . -160.2(4)
Cu1 O1 C22 C23 . . 21.5(7)
Cu2 O2 C22 O1 . . -2.5(7)
Cu2 O2 C22 C23 . . 175.9(3)
O1 C22 C23 C28 . . 166.8(5)
O2 C22 C23 C28 . . -11.5(7)
O1 C22 C23 C24 . . -8.5(8)
O2 C22 C23 C24 . . 173.2(5)
Cu1 O3 C24 C23 . . 6.8(7)
Cu1 O3 C24 C25 . . -173.6(3)
C28 C23 C24 O3 . . 178.7(5)
C22 C23 C24 O3 . . -6.1(8)
C28 C23 C24 C25 . . -0.9(7)
C22 C23 C24 C25 . . 174.4(5)
O3 C24 C25 C26 . . -179.2(5)
C23 C24 C25 C26 . . 0.4(7)
C24 C25 C26 C27 . . 0.4(8)
C25 C26 C27 C28 . . -0.8(7)
C25 C26 C27 S1 . . 179.7(4)
O5 S1 C27 C28 . . -8.2(5)
O4 S1 C27 C28 . . -130.6(4)
O6 S1 C27 C28 . . 111.7(4)
O5 S1 C27 C26 . . 171.3(4)
O4 S1 C27 C26 . . 48.9(5)
O6 S1 C27 C26 . . -68.8(4)
C26 C27 C28 C23 . . 0.3(7)
S1 C27 C28 C23 . . 179.8(4)
C24 C23 C28 C27 . . 0.5(7)
C22 C23 C28 C27 . . -174.9(4)
