#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:47:12 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179733 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/29/7002960.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_7002960
loop_
_publ_author_name
'Veltzé, Sune'
'Egdal, Rune Kirk'
'Johansson, Frank B.'
'Bond, Andrew D.'
'McKenzie, Christine J.'
_publ_section_title
;
 Coordinative flexibility in an acyclic bis(sulfonamide) ligand
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10495
_journal_page_last               10504
_journal_paper_doi               10.1039/b912617a
_journal_year                    2009
_chemical_formula_moiety         'C31 H29 Cl Cu N6 O5 S2, 4(H2 O)'
_chemical_formula_sum            'C31 H37 Cl Cu N6 O9 S2'
_chemical_formula_weight         800.78
_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
_cell_angle_alpha                114.347(2)
_cell_angle_beta                 104.098(2)
_cell_angle_gamma                92.327(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3780(9)
_cell_length_b                   12.6820(9)
_cell_length_c                   12.7179(7)
_cell_measurement_reflns_used    4109
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      20.90
_cell_measurement_theta_min      2.27
_cell_volume                     1741.5(2)
_computing_cell_refinement       'SAINT v.7.06a (Bruker, 2003)'
_computing_data_collection       'APEX2 v.1.0-22 (Bruker-Nonius, 2004)'
_computing_data_reduction        'SAINT v.7.06a'
_computing_molecular_graphics    'SHELXTL v.6.10'
_computing_publication_material  'SHELXTL v.6.10'
_computing_structure_refinement  'SHELXTL v.6.10'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker-Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice ω and φ 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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27383
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.078
_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     452
_refine_ls_number_reflns         6012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0655P)²+0.5641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                3657
_reflns_number_total             6012
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b912617a.txt
_cod_data_source_block           4
_cod_database_code               7002960
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.64736(4) 0.53390(5) 0.13035(5) 0.03150(19) Uani 1 1 d . . .
Cl1 Cl 0.51924(10) 0.65618(11) 0.14855(11) 0.0457(3) Uani 1 1 d . . .
S1 S 0.73222(10) 0.71505(10) 0.55719(10) 0.0348(3) Uani 1 1 d . . .
S2 S 0.87675(9) 0.42535(10) 0.18055(10) 0.0338(3) Uani 1 1 d . . .
O1 O 0.7708(2) 0.6275(2) 0.3107(2) 0.0302(7) Uani 1 1 d . . .
O2 O 0.6149(2) 0.7000(3) 0.4966(3) 0.0421(8) Uani 1 1 d . . .
O3 O 0.7625(3) 0.7356(3) 0.6821(3) 0.0459(9) Uani 1 1 d . . .
O4 O 0.9233(3) 0.3185(3) 0.1472(3) 0.0448(9) Uani 1 1 d . . .
O5 O 0.9353(2) 0.5225(3) 0.1768(3) 0.0373(8) Uani 1 1 d . . .
N1 N 0.7921(3) 0.8259(3) 0.5514(3) 0.0341(9) Uani 1 1 d . . .
N2 N 0.6831(3) 1.0438(4) 0.4555(4) 0.0525(12) Uani 1 1 d . . .
N4 N 0.7452(3) 0.3966(3) 0.0786(3) 0.0294(9) Uani 1 1 d . . .
N5 N 0.5761(3) 0.4309(3) 0.1848(3) 0.0319(9) Uani 1 1 d . . .
N6 N 0.7153(3) 0.5841(3) 0.0308(3) 0.0339(9) Uani 1 1 d . . .
C1 C 0.8020(3) 0.5653(4) 0.3671(4) 0.0276(10) Uani 1 1 d . . .
C2 C 0.7905(3) 0.5916(4) 0.4837(4) 0.0279(10) Uani 1 1 d . . .
C3 C 0.8166(4) 0.5157(4) 0.5371(4) 0.0345(11) Uani 1 1 d . . .
H3A H 0.8070 0.5364 0.6147 0.041 Uiso 1 1 calc R . .
C4 C 0.8559(3) 0.4118(4) 0.4826(4) 0.0318(11) Uani 1 1 d . . .
C5 C 0.8719(3) 0.3854(4) 0.3711(4) 0.0347(11) Uani 1 1 d . . .
H5A H 0.8996 0.3153 0.3312 0.042 Uiso 1 1 calc R . .
C6 C 0.8479(3) 0.4607(4) 0.3165(4) 0.0289(10) Uani 1 1 d . . .
C7 C 0.8804(4) 0.3312(4) 0.5427(5) 0.0474(13) Uani 1 1 d . . .
H7A H 0.8581 0.2495 0.4818 0.071 Uiso 1 1 calc R . .
H7B H 0.8377 0.3461 0.6016 0.071 Uiso 1 1 calc R . .
H7C H 0.9613 0.3456 0.5837 0.071 Uiso 1 1 calc R . .
C8 C 0.7387(4) 0.8681(4) 0.4621(4) 0.0416(12) Uani 1 1 d . . .
H8A H 0.6771 0.8064 0.3982 0.050 Uiso 1 1 calc R . .
H8B H 0.7952 0.8822 0.4241 0.050 Uiso 1 1 calc R . .
C9 C 0.6912(4) 0.9792(4) 0.5163(4) 0.0385(12) Uani 1 1 d . . .
C10 C 0.6538(4) 1.0102(4) 0.6172(5) 0.0489(14) Uani 1 1 d . . .
H10A H 0.6623 0.9631 0.6597 0.059 Uiso 1 1 calc R . .
C11 C 0.6046(4) 1.1084(5) 0.6563(5) 0.0589(16) Uani 1 1 d . . .
H11A H 0.5767 1.1291 0.7243 0.071 Uiso 1 1 calc R . .
C12 C 0.5963(5) 1.1760(5) 0.5958(6) 0.0641(17) Uani 1 1 d . . .
H12A H 0.5637 1.2456 0.6216 0.077 Uiso 1 1 calc R . .
C13 C 0.6356(5) 1.1420(5) 0.4973(6) 0.0674(17) Uani 1 1 d . . .
H13A H 0.6294 1.1896 0.4555 0.081 Uiso 1 1 calc R . .
C14 C 0.9140(4) 0.8620(4) 0.6074(4) 0.0453(13) Uani 1 1 d . A .
H14A H 0.9527 0.8402 0.5435 0.054 Uiso 1 1 calc R . .
H14B H 0.9407 0.8194 0.6563 0.054 Uiso 1 1 calc R . .
C15 C 0.9453(4) 0.9918(4) 0.6864(4) 0.0381(12) Uani 1 1 d . . .
N3 N 0.9936(4) 1.0610(4) 0.6457(4) 0.0446(11) Uani 0.50 1 d P A 1
C16 C 0.9220(4) 1.0354(4) 0.7936(4) 0.0514(13) Uani 0.50 1 d P A 1
H16 H 0.8881 0.9851 0.8191 0.062 Uiso 0.50 1 calc PR A 1
N3A N 0.9220(4) 1.0354(4) 0.7936(4) 0.0514(13) Uani 0.50 1 d P A 2
C16A C 0.9936(4) 1.0610(4) 0.6457(4) 0.0446(11) Uani 0.50 1 d P A 2
H16A H 1.0077 1.0279 0.5693 0.054 Uiso 0.50 1 calc PR A 2
C17 C 0.9482(4) 1.1527(5) 0.8637(5) 0.0583(16) Uani 1 1 d . . .
H17A H 0.9334 1.1846 0.9398 0.070 Uiso 1 1 calc R A 1
C18 C 0.9957(4) 1.2259(5) 0.8267(5) 0.0505(14) Uani 1 1 d . A .
H18A H 1.0110 1.3081 0.8754 0.061 Uiso 1 1 calc R . .
C19 C 1.0211(4) 1.1794(5) 0.7181(5) 0.0497(14) Uani 1 1 d . . .
H19A H 1.0575 1.2291 0.6937 0.060 Uiso 1 1 calc R A 1
C20 C 0.5135(4) 0.4661(4) 0.2621(4) 0.0397(12) Uani 1 1 d . . .
H20B H 0.4923 0.5418 0.2841 0.048 Uiso 1 1 calc R . .
C21 C 0.4793(4) 0.3971(5) 0.3101(5) 0.0490(14) Uani 1 1 d . . .
H21A H 0.4344 0.4240 0.3639 0.059 Uiso 1 1 calc R . .
C22 C 0.5101(4) 0.2896(5) 0.2803(5) 0.0564(15) Uani 1 1 d . . .
H22A H 0.4866 0.2402 0.3127 0.068 Uiso 1 1 calc R . .
C23 C 0.5762(4) 0.2522(5) 0.2020(5) 0.0497(14) Uani 1 1 d . . .
H23A H 0.5994 0.1775 0.1808 0.060 Uiso 1 1 calc R . .
C24 C 0.6072(4) 0.3253(4) 0.1558(4) 0.0341(11) Uani 1 1 d . . .
C25 C 0.6760(4) 0.2911(4) 0.0665(4) 0.0381(12) Uani 1 1 d . . .
H25A H 0.7262 0.2365 0.0808 0.046 Uiso 1 1 calc R . .
H25B H 0.6247 0.2500 -0.0164 0.046 Uiso 1 1 calc R . .
C26 C 0.7620(4) 0.3878(4) -0.0374(4) 0.0354(12) Uani 1 1 d . . .
H26A H 0.8330 0.3569 -0.0472 0.042 Uiso 1 1 calc R . .
H26B H 0.6989 0.3322 -0.1057 0.042 Uiso 1 1 calc R . .
C27 C 0.7673(3) 0.5051(4) -0.0395(4) 0.0322(11) Uani 1 1 d . . .
C28 C 0.8190(4) 0.5306(5) -0.1124(4) 0.0430(13) Uani 1 1 d . . .
H28A H 0.8573 0.4748 -0.1598 0.052 Uiso 1 1 calc R . .
C29 C 0.8152(4) 0.6367(5) -0.1164(5) 0.0537(15) Uani 1 1 d . . .
H29A H 0.8496 0.6547 -0.1674 0.064 Uiso 1 1 calc R . .
C30 C 0.7608(4) 0.7168(5) -0.0454(5) 0.0513(14) Uani 1 1 d . . .
H30A H 0.7567 0.7908 -0.0468 0.062 Uiso 1 1 calc R . .
C31 C 0.7131(4) 0.6878(4) 0.0268(4) 0.0422(12) Uani 1 1 d . . .
H31A H 0.6766 0.7437 0.0765 0.051 Uiso 1 1 calc R . .
O1W O 0.4719(7) 0.9621(5) 0.0834(6) 0.184(3) Uani 1 1 d . . .
H1W H 0.4893 0.9839 0.0348 0.276 Uiso 0.50 1 d PR . .
H1W' H 0.4125 0.9868 0.0970 0.276 Uiso 0.50 1 d PR . .
H2W H 0.5385 0.9683 0.1238 0.276 Uiso 1 1 d R . .
O2W O 0.7329(8) 0.9530(5) 0.8721(6) 0.213(4) Uani 1 1 d . . .
H3W H 0.6714 0.9708 0.8443 0.320 Uiso 0.50 1 d PR . .
H3W' H 0.7815 0.9992 0.8693 0.320 Uiso 0.50 1 d PR . .
H4W H 0.7349 0.8879 0.8170 0.320 Uiso 1 1 d R . .
O3W O 0.8243(7) 0.0558(6) 0.1175(7) 0.194(3) Uani 1 1 d . . .
H5W H 0.8495 0.1221 0.1256 0.292 Uiso 1 1 d R . .
H6W H 0.7963 0.0237 0.0423 0.292 Uiso 1 1 d R . .
O4W O 0.6921(7) 0.9815(6) 0.2191(6) 0.185(3) Uani 1 1 d . . .
H7W H 0.7331 1.0049 0.1857 0.277 Uiso 1 1 d R . .
H8W H 0.6890 0.9997 0.2896 0.277 Uiso 1 1 d R . .
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'
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'
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 N5 160.44(15) . . ?
N6 Cu1 N4 82.54(14) . . ?
N5 Cu1 N4 82.52(14) . . ?
N6 Cu1 O1 102.28(13) . . ?
N5 Cu1 O1 90.70(13) . . ?
N4 Cu1 O1 91.67(11) . . ?
N6 Cu1 Cl1 95.71(11) . . ?
N5 Cu1 Cl1 96.40(11) . . ?
N4 Cu1 Cl1 168.45(10) . . ?
O1 Cu1 Cl1 99.85(8) . . ?
O2 S1 O3 117.63(19) . . ?
O2 S1 N1 106.37(19) . . ?
O3 S1 N1 107.4(2) . . ?
O2 S1 C2 110.60(19) . . ?
O3 S1 C2 105.47(19) . . ?
N1 S1 C2 109.11(19) . . ?
O5 S2 O4 117.66(19) . . ?
O5 S2 C6 112.95(19) . . ?
O4 S2 C6 109.1(2) . . ?
O5 S2 N4 104.35(18) . . ?
O4 S2 N4 107.58(18) . . ?
C6 S2 N4 104.02(18) . . ?
C1 O1 Cu1 116.0(3) . . ?
C14 N1 C8 117.3(4) . . ?
C14 N1 S1 118.3(3) . . ?
C8 N1 S1 121.5(3) . . ?
C9 N2 C13 116.7(5) . . ?
C25 N4 C26 114.2(3) . . ?
C25 N4 S2 110.7(3) . . ?
C26 N4 S2 108.2(3) . . ?
C25 N4 Cu1 105.2(2) . . ?
C26 N4 Cu1 104.8(2) . . ?
S2 N4 Cu1 113.80(17) . . ?
C24 N5 C20 118.7(4) . . ?
C24 N5 Cu1 116.2(3) . . ?
C20 N5 Cu1 124.4(3) . . ?
C31 N6 C27 118.5(4) . . ?
C31 N6 Cu1 125.8(3) . . ?
C27 N6 Cu1 115.7(3) . . ?
O1 C1 C2 123.4(4) . . ?
O1 C1 C6 122.7(4) . . ?
C2 C1 C6 113.8(4) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 S1 118.8(3) . . ?
C1 C2 S1 119.7(3) . . ?
C4 C3 C2 123.2(4) . . ?
C4 C3 H3A 118.4 . . ?
C2 C3 H3A 118.4 . . ?
C5 C4 C3 117.1(4) . . ?
C5 C4 C7 121.6(4) . . ?
C3 C4 C7 121.3(4) . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C5 C6 C1 123.7(4) . . ?
C5 C6 S2 118.0(3) . . ?
C1 C6 S2 118.3(3) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 112.9(4) . . ?
N1 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N2 C9 C10 122.0(5) . . ?
N2 C9 C8 114.4(4) . . ?
C10 C9 C8 123.6(5) . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C12 C11 C10 118.7(6) . . ?
C12 C11 H11A 120.7 . . ?
C10 C11 H11A 120.7 . . ?
C11 C12 C13 118.7(6) . . ?
C11 C12 H12A 120.7 . . ?
C13 C12 H12A 120.7 . . ?
N2 C13 C12 123.8(6) . . ?
N2 C13 H13A 118.1 . . ?
C12 C13 H13A 118.1 . . ?
N1 C14 C15 112.3(4) . . ?
N1 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
N1 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 N3 122.9(4) . . ?
C16 C15 C14 118.3(4) . . ?
N3 C15 C14 118.8(4) . . ?
C15 N3 C19 118.3(4) . . ?
C15 C16 C17 118.3(5) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C16 C17 C18 121.1(5) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C17 C18 C19 119.7(5) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
N3 C19 C18 119.7(5) . . ?
N3 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
N5 C20 C21 122.2(5) . . ?
N5 C20 H20B 118.9 . . ?
C21 C20 H20B 118.9 . . ?
C22 C21 C20 119.3(5) . . ?
C22 C21 H21A 120.4 . . ?
C20 C21 H21A 120.4 . . ?
C21 C22 C23 119.4(5) . . ?
C21 C22 H22A 120.3 . . ?
C23 C22 H22A 120.3 . . ?
C24 C23 C22 118.6(5) . . ?
C24 C23 H23A 120.7 . . ?
C22 C23 H23A 120.7 . . ?
N5 C24 C23 121.8(4) . . ?
N5 C24 C25 115.5(4) . . ?
C23 C24 C25 122.7(4) . . ?
N4 C25 C24 110.8(3) . . ?
N4 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 N4 110.9(3) . . ?
C27 C26 H26A 109.5 . . ?
N4 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 108.0 . . ?
N6 C27 C28 121.1(4) . . ?
N6 C27 C26 116.7(4) . . ?
C28 C27 C26 122.2(4) . . ?
C29 C28 C27 119.8(5) . . ?
C29 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
C28 C29 C30 119.0(5) . . ?
C28 C29 H29A 120.5 . . ?
C30 C29 H29A 120.5 . . ?
C31 C30 C29 118.8(5) . . ?
C31 C30 H30A 120.6 . . ?
C29 C30 H30A 120.6 . . ?
N6 C31 C30 122.9(5) . . ?
N6 C31 H31A 118.5 . . ?
C30 C31 H31A 118.5 . . ?
H1W O1W H1W' 109.3 . . ?
H1W O1W H2W 95.7 . . ?
H1W' O1W H2W 136.9 . . ?
H3W O2W H3W' 103.6 . . ?
H3W O2W H4W 103.6 . . ?
H3W' O2W H4W 103.6 . . ?
H5W O3W H6W 98.3 . . ?
H7W O4W H8W 136.7 . . ?
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 1.963(4) . ?
Cu1 N5 1.978(4) . ?
Cu1 N4 2.132(3) . ?
Cu1 O1 2.214(3) . ?
Cu1 Cl1 2.2485(12) . ?
S1 O2 1.432(3) . ?
S1 O3 1.447(3) . ?
S1 N1 1.600(4) . ?
S1 C2 1.749(4) . ?
S2 O5 1.428(3) . ?
S2 O4 1.434(3) . ?
S2 C6 1.730(4) . ?
S2 N4 1.731(4) . ?
O1 C1 1.280(5) . ?
N1 C14 1.464(6) . ?
N1 C8 1.476(6) . ?
N2 C9 1.330(6) . ?
N2 C13 1.357(7) . ?
N4 C25 1.491(5) . ?
N4 C26 1.500(5) . ?
N5 C24 1.335(6) . ?
N5 C20 1.343(5) . ?
N6 C31 1.339(6) . ?
N6 C27 1.346(5) . ?
C1 C2 1.425(6) . ?
C1 C6 1.426(6) . ?
C2 C3 1.397(6) . ?
C3 C4 1.384(6) . ?
C3 H3A 0.950 . ?
C4 C5 1.384(6) . ?
C4 C7 1.508(6) . ?
C5 C6 1.398(6) . ?
C5 H5A 0.950 . ?
C7 H7A 0.980 . ?
C7 H7B 0.980 . ?
C7 H7C 0.980 . ?
C8 C9 1.506(6) . ?
C8 H8A 0.990 . ?
C8 H8B 0.990 . ?
C9 C10 1.380(6) . ?
C10 C11 1.368(7) . ?
C10 H10A 0.950 . ?
C11 C12 1.361(8) . ?
C11 H11A 0.950 . ?
C12 C13 1.364(8) . ?
C12 H12A 0.950 . ?
C13 H13A 0.950 . ?
C14 C15 1.505(6) . ?
C14 H14A 0.990 . ?
C14 H14B 0.990 . ?
C15 C16 1.354(6) . ?
C15 N3 1.371(6) . ?
N3 C19 1.372(6) . ?
C16 C17 1.356(7) . ?
C16 H16 0.950 . ?
C17 C18 1.371(7) . ?
C17 H17A 0.950 . ?
C18 C19 1.382(7) . ?
C18 H18A 0.950 . ?
C19 H19A 0.950 . ?
C20 C21 1.362(6) . ?
C20 H20B 0.950 . ?
C21 C22 1.354(7) . ?
C21 H21A 0.950 . ?
C22 C23 1.387(7) . ?
C22 H22A 0.950 . ?
C23 C24 1.373(6) . ?
C23 H23A 0.950 . ?
C24 C25 1.515(6) . ?
C25 H25A 0.990 . ?
C25 H25B 0.990 . ?
C26 C27 1.498(6) . ?
C26 H26A 0.990 . ?
C26 H26B 0.990 . ?
C27 C28 1.377(6) . ?
C28 C29 1.369(7) . ?
C28 H28A 0.950 . ?
C29 C30 1.377(7) . ?
C29 H29A 0.950 . ?
C30 C31 1.360(7) . ?
C30 H30A 0.950 . ?
C31 H31A 0.950 . ?
O1W H1W 0.840 . ?
O1W H1W' 0.840 . ?
O1W H2W 0.840 . ?
O2W H3W 0.840 . ?
O2W H3W' 0.840 . ?
O2W H4W 0.840 . ?
O3W H5W 0.840 . ?
O3W H6W 0.840 . ?
O4W H7W 0.840 . ?
O4W H8W 0.840 . ?
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
O1W H2W O4W 0.84 1.95 2.788(11) 179.1 .
O1W H1W O1W 0.84 2.03 2.872(13) 178.8 2_675
O1W H1W' O2W 0.84 2.05 2.886(12) 179.1 2_676
O2W H4W O3 0.84 2.10 2.931(7) 171.9 .
O2W H3W O1W 0.84 2.23 2.886(12) 134.6 2_676
O2W H3W' N3A 0.84 2.30 3.060(9) 151.2 .
O3W H5W O4 0.84 2.50 3.338(8) 179.4 .
O3W H6W O2W 0.84 1.90 2.743(10) 179.2 1_544
O4W H8W N2 0.84 1.97 2.809(8) 179.4 .
O4W H7W O3W 0.84 1.82 2.673(10) 178.6 1_565
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
N6 Cu1 O1 C1 -131.4(3) . . . . ?
N5 Cu1 O1 C1 33.8(3) . . . . ?
N4 Cu1 O1 C1 -48.7(3) . . . . ?
Cl1 Cu1 O1 C1 130.5(3) . . . . ?
O2 S1 N1 C14 179.9(3) . . . . ?
O3 S1 N1 C14 53.1(4) . . . . ?
C2 S1 N1 C14 -60.8(4) . . . . ?
O2 S1 N1 C8 -19.7(4) . . . . ?
O3 S1 N1 C8 -146.5(3) . . . . ?
C2 S1 N1 C8 99.6(3) . . . . ?
O5 S2 N4 C25 176.3(3) . . . . ?
O4 S2 N4 C25 50.6(3) . . . . ?
C6 S2 N4 C25 -65.1(3) . . . . ?
O5 S2 N4 C26 50.6(3) . . . . ?
O4 S2 N4 C26 -75.2(3) . . . . ?
C6 S2 N4 C26 169.2(3) . . . . ?
O5 S2 N4 Cu1 -65.5(2) . . . . ?
O4 S2 N4 Cu1 168.81(18) . . . . ?
C6 S2 N4 Cu1 53.1(2) . . . . ?
N6 Cu1 N4 C25 -145.2(3) . . . . ?
N5 Cu1 N4 C25 22.1(3) . . . . ?
O1 Cu1 N4 C25 112.6(3) . . . . ?
Cl1 Cu1 N4 C25 -63.2(6) . . . . ?
N6 Cu1 N4 C26 -24.5(3) . . . . ?
N5 Cu1 N4 C26 142.8(3) . . . . ?
O1 Cu1 N4 C26 -126.7(2) . . . . ?
Cl1 Cu1 N4 C26 57.4(6) . . . . ?
N6 Cu1 N4 S2 93.5(2) . . . . ?
N5 Cu1 N4 S2 -99.2(2) . . . . ?
O1 Cu1 N4 S2 -8.70(19) . . . . ?
Cl1 Cu1 N4 S2 175.4(3) . . . . ?
N6 Cu1 N5 C24 33.5(6) . . . . ?
N4 Cu1 N5 C24 -7.0(3) . . . . ?
O1 Cu1 N5 C24 -98.6(3) . . . . ?
Cl1 Cu1 N5 C24 161.4(3) . . . . ?
N6 Cu1 N5 C20 -156.8(4) . . . . ?
N4 Cu1 N5 C20 162.7(4) . . . . ?
O1 Cu1 N5 C20 71.1(3) . . . . ?
Cl1 Cu1 N5 C20 -28.9(4) . . . . ?
N5 Cu1 N6 C31 151.9(4) . . . . ?
N4 Cu1 N6 C31 -167.6(4) . . . . ?
O1 Cu1 N6 C31 -77.5(4) . . . . ?
Cl1 Cu1 N6 C31 23.9(4) . . . . ?
N5 Cu1 N6 C27 -27.6(6) . . . . ?
N4 Cu1 N6 C27 12.9(3) . . . . ?
O1 Cu1 N6 C27 103.0(3) . . . . ?
Cl1 Cu1 N6 C27 -155.6(3) . . . . ?
Cu1 O1 C1 C2 -123.0(4) . . . . ?
Cu1 O1 C1 C6 54.6(4) . . . . ?
O1 C1 C2 C3 174.4(4) . . . . ?
C6 C1 C2 C3 -3.5(6) . . . . ?
O1 C1 C2 S1 -0.6(6) . . . . ?
C6 C1 C2 S1 -178.4(3) . . . . ?
O2 S1 C2 C3 -106.9(4) . . . . ?
O3 S1 C2 C3 21.3(4) . . . . ?
N1 S1 C2 C3 136.4(3) . . . . ?
O2 S1 C2 C1 68.1(4) . . . . ?
O3 S1 C2 C1 -163.7(3) . . . . ?
N1 S1 C2 C1 -48.5(4) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
S1 C2 C3 C4 175.5(3) . . . . ?
C2 C3 C4 C5 1.7(6) . . . . ?
C2 C3 C4 C7 -178.5(4) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C7 C4 C5 C6 179.5(4) . . . . ?
C4 C5 C6 C1 -2.5(7) . . . . ?
C4 C5 C6 S2 176.8(3) . . . . ?
O1 C1 C6 C5 -173.4(4) . . . . ?
C2 C1 C6 C5 4.5(6) . . . . ?
O1 C1 C6 S2 7.3(6) . . . . ?
C2 C1 C6 S2 -174.9(3) . . . . ?
O5 S2 C6 C5 -133.0(3) . . . . ?
O4 S2 C6 C5 -0.2(4) . . . . ?
N4 S2 C6 C5 114.4(3) . . . . ?
O5 S2 C6 C1 46.4(4) . . . . ?
O4 S2 C6 C1 179.3(3) . . . . ?
N4 S2 C6 C1 -66.2(4) . . . . ?
C14 N1 C8 C9 -94.0(5) . . . . ?
S1 N1 C8 C9 105.4(4) . . . . ?
C13 N2 C9 C10 -0.2(7) . . . . ?
C13 N2 C9 C8 176.8(4) . . . . ?
N1 C8 C9 N2 155.1(4) . . . . ?
N1 C8 C9 C10 -28.0(6) . . . . ?
N2 C9 C10 C11 1.3(8) . . . . ?
C8 C9 C10 C11 -175.4(5) . . . . ?
C9 C10 C11 C12 -1.8(8) . . . . ?
C10 C11 C12 C13 1.1(8) . . . . ?
C9 N2 C13 C12 -0.4(8) . . . . ?
C11 C12 C13 N2 0.0(9) . . . . ?
C8 N1 C14 C15 66.6(5) . . . . ?
S1 N1 C14 C15 -132.2(4) . . . . ?
N1 C14 C15 C16 73.2(6) . . . . ?
N1 C14 C15 N3 -105.4(5) . . . . ?
C16 C15 N3 C19 1.1(7) . . . . ?
C14 C15 N3 C19 179.6(4) . . . . ?
N3 C15 C16 C17 -0.3(8) . . . . ?
C14 C15 C16 C17 -178.8(5) . . . . ?
C15 C16 C17 C18 0.9(8) . . . . ?
C16 C17 C18 C19 -2.4(8) . . . . ?
C15 N3 C19 C18 -2.5(7) . . . . ?
C17 C18 C19 N3 3.2(8) . . . . ?
C24 N5 C20 C21 -1.1(7) . . . . ?
Cu1 N5 C20 C21 -170.6(4) . . . . ?
N5 C20 C21 C22 0.7(8) . . . . ?
C20 C21 C22 C23 0.3(8) . . . . ?
C21 C22 C23 C24 -0.8(8) . . . . ?
C20 N5 C24 C23 0.5(6) . . . . ?
Cu1 N5 C24 C23 170.9(4) . . . . ?
C20 N5 C24 C25 179.0(4) . . . . ?
Cu1 N5 C24 C25 -10.7(5) . . . . ?
C22 C23 C24 N5 0.4(7) . . . . ?
C22 C23 C24 C25 -177.9(4) . . . . ?
C26 N4 C25 C24 -147.0(4) . . . . ?
S2 N4 C25 C24 90.7(4) . . . . ?
Cu1 N4 C25 C24 -32.7(4) . . . . ?
N5 C24 C25 N4 30.5(5) . . . . ?
C23 C24 C25 N4 -151.1(4) . . . . ?
C25 N4 C26 C27 146.4(4) . . . . ?
S2 N4 C26 C27 -89.9(3) . . . . ?
Cu1 N4 C26 C27 31.8(4) . . . . ?
C31 N6 C27 C28 1.2(6) . . . . ?
Cu1 N6 C27 C28 -179.4(3) . . . . ?
C31 N6 C27 C26 -176.6(4) . . . . ?
Cu1 N6 C27 C26 2.9(5) . . . . ?
N4 C26 C27 N6 -25.0(5) . . . . ?
N4 C26 C27 C28 157.2(4) . . . . ?
N6 C27 C28 C29 -1.8(7) . . . . ?
C26 C27 C28 C29 175.9(4) . . . . ?
C27 C28 C29 C30 1.0(7) . . . . ?
C28 C29 C30 C31 0.3(7) . . . . ?
C27 N6 C31 C30 0.2(7) . . . . ?
Cu1 N6 C31 C30 -179.2(4) . . . . ?
C29 C30 C31 N6 -0.9(7) . . . . ?
