#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/31/2203189.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_2203189
loop_
_publ_author_name
'Gilles Gasser'
'Gaël Labat'
'Helen Stoeckli-Evans'
_publ_section_title
;
 Di-μ-chloro-bis[(2,2':6,2''-terpyridine-κ³N)copper(II)]
 diperchlorate: the triclinic polymorph
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m244
_journal_page_last               m246
_journal_paper_doi               10.1107/S1600536804000443
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu2 Cl2 (C15 H11 N3)2] (Cl O4)2'
_chemical_formula_moiety         'C30 H22 Cl2 Cu2 N6 2+, 2Cl O4 1-'
_chemical_formula_sum            'C30 H22 Cl4 Cu2 N6 O8'
_chemical_formula_weight         863.42
_chemical_name_systematic
;
Di-μ-chloro-bis[(2,2':6,2"-terpyridine-κ³N)copper(II)] diperchlorate
;
_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                91.431(13)
_cell_angle_beta                 93.524(13)
_cell_angle_gamma                102.678(14)
_cell_formula_units_Z            2
_cell_length_a                   6.9905(8)
_cell_length_b                   9.8696(11)
_cell_length_c                   23.782(2)
_cell_measurement_reflns_used    6421
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      2.15
_cell_volume                     1596.5(3)
_computing_cell_refinement       'CELL (Stoe & Cie, 2000)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 2000)'
_computing_molecular_graphics    'PLATON99 (Spek, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'φ oscillation'
_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  0.1001
_diffrn_reflns_av_sigmaI/netI    0.1956
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12643
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(DIFABS in PLATON; Spek, 1990)'
_exptl_crystal_colour            pale_blue
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.702
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.0680
_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)+(0.0663P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                2512
_reflns_number_total             5819
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fl6078.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1596.6(3)
_cod_database_code               2203189
_cod_database_fobs_code          2203189
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 0.97707(17) 0.86803(13) 0.44552(5) 0.0361(3) Uani d . 1 Cu
Cl1 0.8358(4) 1.0976(3) 0.47442(10) 0.0380(6) Uani d . 1 Cl
N1 1.1757(12) 0.9567(8) 0.3908(3) 0.035(2) Uani d . 1 N
N2 0.8173(12) 0.8343(8) 0.3752(4) 0.036(2) Uani d . 1 N
N3 0.7314(11) 0.7503(8) 0.4741(4) 0.037(2) Uani d . 1 N
C1 1.3672(15) 1.0212(10) 0.4023(5) 0.039(3) Uani d . 1 C
H1A 1.4229 1.0219 0.4398 0.047 Uiso calc R 1 H
C2 1.4814(15) 1.0839(10) 0.3628(5) 0.041(3) Uani d . 1 C
H2A 1.6143 1.1290 0.3727 0.049 Uiso calc R 1 H
C3 1.4060(15) 1.0826(11) 0.3084(5) 0.040(3) Uani d . 1 C
H3A 1.4870 1.1259 0.2803 0.048 Uiso calc R 1 H
C4 1.2141(16) 1.0193(11) 0.2942(5) 0.044(3) Uani d . 1 C
H4A 1.1604 1.0192 0.2565 0.053 Uiso calc R 1 H
C5 1.0978(14) 0.9545(10) 0.3361(4) 0.035(2) Uani d . 1 C
C6 0.8912(14) 0.8826(9) 0.3277(4) 0.035(2) Uani d . 1 C
C7 0.7778(15) 0.8609(11) 0.2773(4) 0.043(3) Uani d . 1 C
H7A 0.8307 0.8934 0.2430 0.052 Uiso calc R 1 H
C8 0.5824(16) 0.7895(11) 0.2787(5) 0.048(3) Uani d . 1 C
H8A 0.4988 0.7768 0.2451 0.057 Uiso calc R 1 H
C9 0.5100(15) 0.7379(11) 0.3273(4) 0.045(3) Uani d . 1 C
H9A 0.3792 0.6845 0.3274 0.054 Uiso calc R 1 H
C10 0.6299(16) 0.7643(10) 0.3767(5) 0.044(3) Uani d . 1 C
C11 0.5742(16) 0.7194(10) 0.4334(4) 0.040(3) Uani d . 1 C
C12 0.3909(16) 0.6603(9) 0.4475(5) 0.042(3) Uani d . 1 C
H12A 0.2864 0.6406 0.4190 0.051 Uiso calc R 1 H
C13 0.3525(18) 0.6282(11) 0.5017(5) 0.049(3) Uani d . 1 C
H13A 0.2224 0.5921 0.5120 0.059 Uiso calc R 1 H
C14 0.5111(18) 0.6504(11) 0.5411(5) 0.051(3) Uani d . 1 C
H14A 0.4919 0.6229 0.5787 0.061 Uiso calc R 1 H
C15 0.6957(16) 0.7119(10) 0.5264(4) 0.040(3) Uani d . 1 C
H15A 0.8018 0.7276 0.5545 0.048 Uiso calc R 1 H
Cu2 0.49588(17) 0.37471(13) 0.05317(5) 0.0341(3) Uani d . 1 Cu
Cl2 0.6445(3) 0.3942(3) -0.02731(10) 0.0367(6) Uani d . 1 Cl
N21 0.7200(11) 0.4704(8) 0.1078(3) 0.0329(19) Uani d . 1 N
N22 0.3683(11) 0.3544(8) 0.1238(3) 0.0310(18) Uani d . 1 N
N23 0.2343(12) 0.2518(8) 0.0244(4) 0.038(2) Uani d . 1 N
C21 0.9068(14) 0.5336(10) 0.0950(4) 0.038(2) Uani d . 1 C
H21A 0.9434 0.5277 0.0573 0.046 Uiso calc R 1 H
C22 1.0425(14) 0.6059(10) 0.1361(4) 0.038(2) Uani d . 1 C
H22A 1.1716 0.6474 0.1265 0.045 Uiso calc R 1 H
C23 0.9930(14) 0.6179(10) 0.1901(4) 0.041(3) Uani d . 1 C
H23A 1.0843 0.6709 0.2179 0.049 Uiso calc R 1 H
C24 0.8081(14) 0.5518(11) 0.2037(4) 0.038(2) Uani d . 1 C
H24A 0.7717 0.5555 0.2415 0.046 Uiso calc R 1 H
C25 0.6763(14) 0.4803(10) 0.1621(4) 0.035(2) Uani d . 1 C
C26 0.4722(14) 0.4097(10) 0.1715(4) 0.032(2) Uani d . 1 C
C27 0.3854(15) 0.3956(11) 0.2222(4) 0.042(3) Uani d . 1 C
H27A 0.4565 0.4326 0.2566 0.050 Uiso calc R 1 H
C28 0.1875(14) 0.3241(10) 0.2211(4) 0.038(2) Uani d . 1 C
H28A 0.1217 0.3155 0.2551 0.046 Uiso calc R 1 H
C29 0.0898(15) 0.2677(10) 0.1724(4) 0.042(3) Uani d . 1 C
H29A -0.0429 0.2176 0.1722 0.050 Uiso calc R 1 H
C30 0.1844(14) 0.2835(10) 0.1224(4) 0.036(2) Uani d . 1 C
C31 0.0941(15) 0.2304(10) 0.0647(4) 0.037(2) Uani d . 1 C
C32 -0.0865(16) 0.1705(10) 0.0515(5) 0.041(3) Uani d . 1 C
H32A -0.1760 0.1566 0.0804 0.049 Uiso calc R 1 H
C33 -0.1554(17) 0.1258(11) -0.0028(5) 0.048(3) Uani d . 1 C
H33A -0.2908 0.0874 -0.0122 0.057 Uiso calc R 1 H
C34 -0.0156(15) 0.1398(11) -0.0436(5) 0.044(3) Uani d . 1 C
H34A -0.0517 0.1045 -0.0812 0.053 Uiso calc R 1 H
C35 0.1755(13) 0.2062(9) -0.0274(4) 0.029(2) Uani d . 1 C
H35A 0.2692 0.2195 -0.0552 0.035 Uiso calc R 1 H
Cl10 0.9262(4) 0.4730(3) 0.35570(11) 0.0504(7) Uani d . 1 Cl
O11 1.0406(11) 0.5774(10) 0.3218(3) 0.074(3) Uani d . 1 O
O12 0.9430(12) 0.5248(11) 0.4128(3) 0.080(3) Uani d . 1 O
O13 1.002(2) 0.3543(13) 0.3544(5) 0.133(5) Uani d . 1 O
O14 0.7269(11) 0.4450(10) 0.3349(4) 0.078(3) Uani d . 1 O
Cl20 0.5037(4) 0.0020(3) 0.14758(11) 0.0441(7) Uani d . 1 Cl
O21 0.4745(10) 0.0541(8) 0.0929(3) 0.056(2) Uani d . 1 O
O22 0.6068(11) 0.1136(9) 0.1853(3) 0.060(2) Uani d . 1 O
O23 0.3236(11) -0.0567(10) 0.1695(4) 0.074(3) Uani d . 1 O
O24 0.6249(16) -0.0966(11) 0.1436(4) 0.091(3) Uani d . 1 O
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'
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
N2 Cu1 N3 . . 81.3(4) yes
N2 Cu1 N1 . . 79.3(3) yes
N3 Cu1 N1 . . 159.9(3) yes
N2 Cu1 Cl1 . 2_776 178.5(2) yes
N3 Cu1 Cl1 . 2_776 98.9(3) yes
N1 Cu1 Cl1 . 2_776 100.3(2) yes
N2 Cu1 Cl1 . . 92.9(2) yes
N3 Cu1 Cl1 . . 87.7(2) yes
N1 Cu1 Cl1 . . 98.9(2) yes
Cl1 Cu1 Cl1 2_776 . 88.55(9) yes
Cu1 Cl1 Cu1 2_776 . 91.45(9) yes
C1 N1 C5 . . 118.0(9) ?
C1 N1 Cu1 . . 128.2(7) ?
C5 N1 Cu1 . . 113.7(6) ?
C6 N2 C10 . . 121.9(9) ?
C6 N2 Cu1 . . 120.3(7) ?
C10 N2 Cu1 . . 117.8(8) ?
C15 N3 C11 . . 117.3(9) ?
C15 N3 Cu1 . . 129.0(7) ?
C11 N3 Cu1 . . 113.2(7) ?
C2 C1 N1 . . 122.7(10) ?
C2 C1 H1A . . 118.6 ?
N1 C1 H1A . . 118.6 ?
C1 C2 C3 . . 119.8(10) ?
C1 C2 H2A . . 120.1 ?
C3 C2 H2A . . 120.1 ?
C2 C3 C4 . . 120.2(10) ?
C2 C3 H3A . . 119.9 ?
C4 C3 H3A . . 119.9 ?
C3 C4 C5 . . 119.0(10) ?
C3 C4 H4A . . 120.5 ?
C5 C4 H4A . . 120.5 ?
N1 C5 C4 . . 120.2(9) ?
N1 C5 C6 . . 114.1(9) ?
C4 C5 C6 . . 125.7(9) ?
N2 C6 C7 . . 120.9(10) ?
N2 C6 C5 . . 112.5(9) ?
C7 C6 C5 . . 126.6(10) ?
C6 C7 C8 . . 117.4(11) ?
C6 C7 H7A . . 121.3 ?
C8 C7 H7A . . 121.3 ?
C9 C8 C7 . . 121.1(11) ?
C9 C8 H8A . . 119.5 ?
C7 C8 H8A . . 119.5 ?
C8 C9 C10 . . 118.9(11) ?
C8 C9 H9A . . 120.6 ?
C10 C9 H9A . . 120.6 ?
N2 C10 C9 . . 119.7(11) ?
N2 C10 C11 . . 114.1(10) ?
C9 C10 C11 . . 126.2(10) ?
C12 C11 N3 . . 121.0(10) ?
C12 C11 C10 . . 125.9(10) ?
N3 C11 C10 . . 113.0(9) ?
C11 C12 C13 . . 121.6(11) ?
C11 C12 H12A . . 119.2 ?
C13 C12 H12A . . 119.2 ?
C12 C13 C14 . . 117.1(11) ?
C12 C13 H13A . . 121.5 ?
C14 C13 H13A . . 121.5 ?
C15 C14 C13 . . 120.6(11) ?
C15 C14 H14A . . 119.7 ?
C13 C14 H14A . . 119.7 ?
N3 C15 C14 . . 122.2(10) ?
N3 C15 H15A . . 118.9 ?
C14 C15 H15A . . 118.9 ?
N22 Cu2 N21 . . 79.3(3) yes
N22 Cu2 N23 . . 81.2(3) yes
N21 Cu2 N23 . . 159.6(3) yes
N22 Cu2 Cl2 . . 178.8(2) yes
N21 Cu2 Cl2 . . 100.5(2) yes
N23 Cu2 Cl2 . . 98.9(2) yes
N22 Cu2 Cl2 . 2_665 92.6(2) yes
N21 Cu2 Cl2 . 2_665 97.1(2) yes
N23 Cu2 Cl2 . 2_665 89.9(2) yes
Cl2 Cu2 Cl2 . 2_665 88.56(9) yes
Cu2 Cl2 Cu2 . 2_665 91.44(9) yes
C25 N21 C21 . . 117.2(8) ?
C25 N21 Cu2 . . 115.8(6) ?
C21 N21 Cu2 . . 126.9(6) ?
C30 N22 C26 . . 123.4(9) ?
C30 N22 Cu2 . . 117.8(7) ?
C26 N22 Cu2 . . 118.8(6) ?
C35 N23 C31 . . 117.4(9) ?
C35 N23 Cu2 . . 128.4(7) ?
C31 N23 Cu2 . . 113.6(7) ?
N21 C21 C22 . . 121.0(9) ?
N21 C21 H21A . . 119.5 ?
C22 C21 H21A . . 119.5 ?
C23 C22 C21 . . 120.7(9) ?
C23 C22 H22A . . 119.6 ?
C21 C22 H22A . . 119.6 ?
C22 C23 C24 . . 118.7(9) ?
C22 C23 H23A . . 120.6 ?
C24 C23 H23A . . 120.6 ?
C23 C24 C25 . . 119.3(9) ?
C23 C24 H24A . . 120.3 ?
C25 C24 H24A . . 120.3 ?
N21 C25 C24 . . 123.0(9) ?
N21 C25 C26 . . 113.1(8) ?
C24 C25 C26 . . 123.9(9) ?
N22 C26 C27 . . 119.8(9) ?
N22 C26 C25 . . 112.9(8) ?
C27 C26 C25 . . 127.3(9) ?
C26 C27 C28 . . 117.4(9) ?
C26 C27 H27A . . 121.3 ?
C28 C27 H27A . . 121.3 ?
C29 C28 C27 . . 120.8(10) ?
C29 C28 H28A . . 119.6 ?
C27 C28 H28A . . 119.6 ?
C28 C29 C30 . . 119.6(10) ?
C28 C29 H29A . . 120.2 ?
C30 C29 H29A . . 120.2 ?
N22 C30 C29 . . 118.9(9) ?
N22 C30 C31 . . 115.2(9) ?
C29 C30 C31 . . 125.9(9) ?
C32 C31 N23 . . 121.6(10) ?
C32 C31 C30 . . 127.0(10) ?
N23 C31 C30 . . 111.4(9) ?
C31 C32 C33 . . 122.7(11) ?
C31 C32 H32A . . 118.7 ?
C33 C32 H32A . . 118.7 ?
C32 C33 C34 . . 116.8(10) ?
C32 C33 H33A . . 121.6 ?
C34 C33 H33A . . 121.6 ?
C35 C34 C33 . . 118.0(10) ?
C35 C34 H34A . . 121.0 ?
C33 C34 H34A . . 121.0 ?
N23 C35 C34 . . 123.3(9) ?
N23 C35 H35A . . 118.3 ?
C34 C35 H35A . . 118.3 ?
O13 Cl10 O14 . . 111.8(8) ?
O13 Cl10 O12 . . 108.0(7) ?
O14 Cl10 O12 . . 109.6(5) ?
O13 Cl10 O11 . . 109.3(7) ?
O14 Cl10 O11 . . 109.1(5) ?
O12 Cl10 O11 . . 109.0(6) ?
O23 Cl20 O21 . . 111.1(5) ?
O23 Cl20 O24 . . 111.5(7) ?
O21 Cl20 O24 . . 108.7(5) ?
O23 Cl20 O22 . . 108.4(5) ?
O21 Cl20 O22 . . 109.5(5) ?
O24 Cl20 O22 . . 107.4(6) ?
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 N2 . 1.932(8) yes
Cu1 N3 . 2.017(8) yes
Cu1 N1 . 2.033(8) yes
Cu1 Cl1 2_776 2.218(3) yes
Cu1 Cl1 . 2.751(3) yes
Cl1 Cu1 2_776 2.218(3) ?
N1 C1 . 1.358(12) ?
N1 C5 . 1.378(12) ?
N2 C6 . 1.327(12) ?
N2 C10 . 1.343(13) ?
N3 C15 . 1.332(12) ?
N3 C11 . 1.395(13) ?
C1 C2 . 1.345(14) ?
C1 H1A . 0.9500 ?
C2 C3 . 1.365(14) ?
C2 H2A . 0.9500 ?
C3 C4 . 1.368(14) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.401(14) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.462(13) ?
C6 C7 . 1.381(14) ?
C7 C8 . 1.396(15) ?
C7 H7A . 0.9500 ?
C8 C9 . 1.356(15) ?
C8 H8A . 0.9500 ?
C9 C10 . 1.386(14) ?
C9 H9A . 0.9500 ?
C10 C11 . 1.478(15) ?
C11 C12 . 1.352(15) ?
C12 C13 . 1.364(15) ?
C12 H12A . 0.9500 ?
C13 C14 . 1.381(16) ?
C13 H13A . 0.9500 ?
C14 C15 . 1.370(15) ?
C14 H14A . 0.9500 ?
C15 H15A . 0.9500 ?
Cu2 N22 . 1.944(8) yes
Cu2 N21 . 2.018(8) yes
Cu2 N23 . 2.028(8) yes
Cu2 Cl2 . 2.226(3) yes
Cu2 Cl2 2_665 2.743(3) yes
Cl2 Cu2 2_665 2.743(3) ?
N21 C25 . 1.350(12) ?
N21 C21 . 1.374(12) ?
N22 C30 . 1.320(12) ?
N22 C26 . 1.345(11) ?
N23 C35 . 1.311(11) ?
N23 C31 . 1.400(12) ?
C21 C22 . 1.385(13) ?
C21 H21A . 0.9500 ?
C22 C23 . 1.360(14) ?
C22 H22A . 0.9500 ?
C23 C24 . 1.376(13) ?
C23 H23A . 0.9500 ?
C24 C25 . 1.377(13) ?
C24 H24A . 0.9500 ?
C25 C26 . 1.477(13) ?
C26 C27 . 1.380(13) ?
C27 C28 . 1.406(14) ?
C27 H27A . 0.9500 ?
C28 C29 . 1.350(13) ?
C28 H28A . 0.9500 ?
C29 C30 . 1.392(13) ?
C29 H29A . 0.9500 ?
C30 C31 . 1.506(14) ?
C31 C32 . 1.287(14) ?
C32 C33 . 1.377(15) ?
C32 H32A . 0.9500 ?
C33 C34 . 1.408(15) ?
C33 H33A . 0.9500 ?
C34 C35 . 1.379(13) ?
C34 H34A . 0.9500 ?
C35 H35A . 0.9500 ?
Cl10 O13 . 1.388(11) ?
Cl10 O14 . 1.415(8) ?
Cl10 O12 . 1.428(8) ?
Cl10 O11 . 1.453(9) ?
Cl20 O23 . 1.403(8) ?
Cl20 O21 . 1.429(8) ?
Cl20 O24 . 1.429(9) ?
Cl20 O22 . 1.435(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
_geom_hbond_publ_flag
C3 H3A O22 1_665 0.95 2.47 3.316(14) 149 yes
C4 H4A O23 1_665 0.95 2.59 3.219(15) 124 ?
C9 H9A O11 1_455 0.95 2.37 3.309(14) 172 yes
C12 H12A O12 1_455 0.95 2.42 3.172(14) 137 yes
C13 H13A O12 2_666 0.95 2.37 3.160(15) 140 yes
C22 H22A Cl2 2_765 0.95 2.82 3.490(10) 129 ?
C24 H24A O11 . 0.95 2.57 3.133(12) 118 ?
C24 H24A O14 . 0.95 2.51 3.360(14) 149 ?
C27 H27A O14 . 0.95 2.55 3.429(13) 153 ?
C29 H29A O22 1_455 0.95 2.48 3.421(13) 170 yes
C32 H32A O21 1_455 0.95 2.47 3.254(13) 140 yes
C33 H33A O21 2_555 0.95 2.46 3.194(14) 134 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
_geom_torsion_publ_flag
N2 Cu1 Cl1 Cu1 . 2_776 -179.9(3) ?
N3 Cu1 Cl1 Cu1 . 2_776 98.9(3) ?
N1 Cu1 Cl1 Cu1 . 2_776 -100.2(2) ?
Cl1 Cu1 Cl1 Cu1 2_776 2_776 0.0 ?
N2 Cu1 N1 C1 . . 180.0(8) ?
N3 Cu1 N1 C1 . . -163.6(9) ?
Cl1 Cu1 N1 C1 2_776 . -1.5(8) ?
Cl1 Cu1 N1 C1 . . 88.7(8) ?
N2 Cu1 N1 C5 . . 3.2(6) ?
N3 Cu1 N1 C5 . . 19.6(13) ?
Cl1 Cu1 N1 C5 2_776 . -178.3(6) ?
Cl1 Cu1 N1 C5 . . -88.2(6) ?
N3 Cu1 N2 C6 . . -177.3(7) ?
N1 Cu1 N2 C6 . . -3.0(7) ?
Cl1 Cu1 N2 C6 2_776 . -79(11) ?
Cl1 Cu1 N2 C6 . . 95.5(7) ?
N3 Cu1 N2 C10 . . 4.4(7) ?
N1 Cu1 N2 C10 . . 178.7(8) ?
Cl1 Cu1 N2 C10 2_776 . 103(11) ?
Cl1 Cu1 N2 C10 . . -82.8(7) ?
N2 Cu1 N3 C15 . . -179.0(8) ?
N1 Cu1 N3 C15 . . 164.6(8) ?
Cl1 Cu1 N3 C15 2_776 . 2.5(8) ?
Cl1 Cu1 N3 C15 . . -85.7(8) ?
N2 Cu1 N3 C11 . . -6.5(6) ?
N1 Cu1 N3 C11 . . -22.9(13) ?
Cl1 Cu1 N3 C11 2_776 . 174.9(6) ?
Cl1 Cu1 N3 C11 . . 86.8(6) ?
C5 N1 C1 C2 . . 1.0(14) ?
Cu1 N1 C1 C2 . . -175.7(7) ?
N1 C1 C2 C3 . . -0.9(15) ?
C1 C2 C3 C4 . . 0.8(15) ?
C2 C3 C4 C5 . . -0.8(15) ?
C1 N1 C5 C4 . . -1.0(13) ?
Cu1 N1 C5 C4 . . 176.1(7) ?
C1 N1 C5 C6 . . 179.8(8) ?
Cu1 N1 C5 C6 . . -3.0(10) ?
C3 C4 C5 N1 . . 1.0(15) ?
C3 C4 C5 C6 . . -180.0(9) ?
C10 N2 C6 C7 . . -0.8(14) ?
Cu1 N2 C6 C7 . . -179.1(7) ?
C10 N2 C6 C5 . . -179.6(8) ?
Cu1 N2 C6 C5 . . 2.1(10) ?
N1 C5 C6 N2 . . 0.8(12) yes
C4 C5 C6 N2 . . -178.3(9) ?
N1 C5 C6 C7 . . -178.0(9) ?
C4 C5 C6 C7 . . 3.0(16) ?
N2 C6 C7 C8 . . 1.5(14) ?
C5 C6 C7 C8 . . -179.9(9) ?
C6 C7 C8 C9 . . -3.0(16) ?
C7 C8 C9 C10 . . 3.9(16) ?
C6 N2 C10 C9 . . 1.7(14) ?
Cu1 N2 C10 C9 . . 180.0(7) ?
C6 N2 C10 C11 . . -179.7(8) ?
Cu1 N2 C10 C11 . . -1.4(11) ?
C8 C9 C10 N2 . . -3.1(15) ?
C8 C9 C10 C11 . . 178.4(9) ?
C15 N3 C11 C12 . . 3.7(13) ?
Cu1 N3 C11 C12 . . -169.7(7) ?
C15 N3 C11 C10 . . -179.1(8) ?
Cu1 N3 C11 C10 . . 7.5(10) ?
N2 C10 C11 C12 . . 172.8(9) ?
C9 C10 C11 C12 . . -8.7(16) ?
N2 C10 C11 N3 . . -4.2(12) yes
C9 C10 C11 N3 . . 174.3(9) ?
N3 C11 C12 C13 . . -0.1(15) ?
C10 C11 C12 C13 . . -176.9(9) ?
C11 C12 C13 C14 . . -4.1(15) ?
C12 C13 C14 C15 . . 4.7(15) ?
C11 N3 C15 C14 . . -3.1(14) ?
Cu1 N3 C15 C14 . . 169.1(7) ?
C13 C14 C15 N3 . . -1.2(16) ?
N22 Cu2 Cl2 Cu2 . 2_665 -18E1(10) ?
N21 Cu2 Cl2 Cu2 . 2_665 -97.0(2) ?
N23 Cu2 Cl2 Cu2 . 2_665 89.6(2) ?
Cl2 Cu2 Cl2 Cu2 2_665 2_665 0.0 ?
N22 Cu2 N21 C25 . . -3.0(7) ?
N23 Cu2 N21 C25 . . -20.8(13) ?
Cl2 Cu2 N21 C25 . . 178.2(6) ?
Cl2 Cu2 N21 C25 2_665 . 88.3(7) ?
N22 Cu2 N21 C21 . . -178.5(8) ?
N23 Cu2 N21 C21 . . 163.7(8) ?
Cl2 Cu2 N21 C21 . . 2.7(8) ?
Cl2 Cu2 N21 C21 2_665 . -87.2(8) ?
N21 Cu2 N22 C30 . . -176.8(7) ?
N23 Cu2 N22 C30 . . -3.0(7) ?
Cl2 Cu2 N22 C30 . . -95(12) ?
Cl2 Cu2 N22 C30 2_665 . 86.5(7) ?
N21 Cu2 N22 C26 . . 1.6(7) ?
N23 Cu2 N22 C26 . . 175.4(7) ?
Cl2 Cu2 N22 C26 . . 84(12) ?
Cl2 Cu2 N22 C26 2_665 . -95.2(7) ?
N22 Cu2 N23 C35 . . 178.4(8) ?
N21 Cu2 N23 C35 . . -163.9(8) ?
Cl2 Cu2 N23 C35 . . -2.8(8) ?
Cl2 Cu2 N23 C35 2_665 . 85.7(8) ?
N22 Cu2 N23 C31 . . 7.5(6) ?
N21 Cu2 N23 C31 . . 25.2(13) ?
Cl2 Cu2 N23 C31 . . -173.7(6) ?
Cl2 Cu2 N23 C31 2_665 . -85.2(6) ?
C25 N21 C21 C22 . . -0.9(14) ?
Cu2 N21 C21 C22 . . 174.5(7) ?
N21 C21 C22 C23 . . -1.1(15) ?
C21 C22 C23 C24 . . 2.8(16) ?
C22 C23 C24 C25 . . -2.6(16) ?
C21 N21 C25 C24 . . 1.1(14) ?
Cu2 N21 C25 C24 . . -174.8(8) ?
C21 N21 C25 C26 . . 179.7(8) ?
Cu2 N21 C25 C26 . . 3.8(11) ?
C23 C24 C25 N21 . . 0.6(16) ?
C23 C24 C25 C26 . . -177.9(10) ?
C30 N22 C26 C27 . . -1.2(14) ?
Cu2 N22 C26 C27 . . -179.4(7) ?
C30 N22 C26 C25 . . 178.2(8) ?
Cu2 N22 C26 C25 . . 0.0(11) ?
N21 C25 C26 N22 . . -2.5(12) yes
C24 C25 C26 N22 . . 176.1(9) ?
N21 C25 C26 C27 . . 176.9(9) ?
C24 C25 C26 C27 . . -4.5(17) ?
N22 C26 C27 C28 . . -0.9(14) ?
C25 C26 C27 C28 . . 179.8(9) ?
C26 C27 C28 C29 . . 2.3(15) ?
C27 C28 C29 C30 . . -1.7(16) ?
C26 N22 C30 C29 . . 1.9(15) ?
Cu2 N22 C30 C29 . . -179.9(7) ?
C26 N22 C30 C31 . . 179.9(8) ?
Cu2 N22 C30 C31 . . -1.8(11) ?
C28 C29 C30 N22 . . -0.4(15) ?
C28 C29 C30 C31 . . -178.2(9) ?
C35 N23 C31 C32 . . -1.2(14) ?
Cu2 N23 C31 C32 . . 170.8(8) ?
C35 N23 C31 C30 . . 178.0(8) ?
Cu2 N23 C31 C30 . . -10.1(10) ?
N22 C30 C31 C32 . . -172.9(10) ?
C29 C30 C31 C32 . . 5.0(17) ?
N22 C30 C31 N23 . . 7.9(12) yes
C29 C30 C31 N23 . . -174.2(9) ?
N23 C31 C32 C33 . . -1.2(16) ?
C30 C31 C32 C33 . . 179.8(10) ?
C31 C32 C33 C34 . . 4.2(16) ?
C32 C33 C34 C35 . . -4.8(15) ?
C31 N23 C35 C34 . . 0.3(14) ?
Cu2 N23 C35 C34 . . -170.3(7) ?
C33 C34 C35 N23 . . 2.7(15) ?
