#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/08/2220837.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_2220837
loop_
_publ_author_name
'Chen, Chen'
'Cheng, Yu'
'Liu, Pan'
'Zhou, Hong'
'Pan, Zhi-Quan'
_publ_section_title
;[μ-10,22-Dichloro-3,6-bis(2-furylmethyl)-3,6,14,18-tetraazatricyclo[18.3.1.1^8,12^]pentacosa-1(23),8,10,12(25),13,18,20(24),21-octaene-24,25-diolato-κ⁸N³,N⁶,O²⁴,O²⁵:N¹⁴,N¹⁸,O²⁴:O²⁵]bis[chloridocopper(II)]
 acetonitrile solvate
;
_journal_coeditor_code           HY2178
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m162
_journal_paper_doi               10.1107/S1600536809000166
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu2 (C31 H30 Cl2 N4 O4) Cl2], C2 H3 N'
_chemical_formula_moiety         'C31 H30 Cl4 Cu2 N4 O4, C2 H3 N'
_chemical_formula_sum            'C33 H33 Cl4 Cu2 N5 O4'
_chemical_formula_weight         832.52
_chemical_name_systematic
;
[μ-10,22-Dichloro-3,6-bis(2-furylmethyl)-3,6,14,18-
tetraazatricyclo[18.3.1.1^8,12^]pentacosa-1(23),8,10,12(25),13,18,20(24),21-
octaene-24,25-diolato-
κ⁸N³,N⁶,O²⁴,O²⁵:N¹⁴,N¹⁸,O²⁴:O²⁵]bis[chloridocopper(II)]
acetonitrile solvate
;
_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                112.039(3)
_cell_angle_beta                 100.290(4)
_cell_angle_gamma                98.259(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4439(19)
_cell_length_b                   13.083(4)
_cell_length_c                   14.319(3)
_cell_measurement_reflns_used    2324
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.24
_cell_volume                     1736.1(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9923
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0544
_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)+(0.05P)²+0.55P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                4514
_reflns_number_total             6662
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2178.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1736.2(7)
_cod_database_code               2220837
_cod_database_fobs_code          2220837
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_disorder_assembly
_atom_site_disorder_group
C C1 -0.0844(4) 0.8642(3) 0.2679(3) 0.0342(9) Uani d . 1 . .
C C2 -0.1625(5) 0.9063(3) 0.3379(3) 0.0383(9) Uani d . 1 . .
C C3 -0.2650(5) 0.8331(4) 0.3466(4) 0.0542(12) Uani d . 1 . .
H H3 -0.3152 0.8609 0.3940 0.065 Uiso calc R 1 . .
C C4 -0.2920(5) 0.7183(4) 0.2841(4) 0.0524(12) Uani d . 1 . .
C C5 -0.2168(5) 0.6747(4) 0.2146(4) 0.0495(11) Uani d . 1 . .
H H5 -0.2359 0.5972 0.1737 0.059 Uiso calc R 1 . .
C C6 -0.1104(5) 0.7485(4) 0.2057(3) 0.0398(10) Uani d . 1 . .
C C7 -0.0367(4) 0.6997(3) 0.1234(3) 0.0357(9) Uani d . 1 . .
H H7A -0.0698 0.6181 0.0896 0.043 Uiso calc R 1 . .
H H7B -0.0558 0.7293 0.0709 0.043 Uiso calc R 1 . .
C C8 0.1739(5) 0.6779(3) 0.0826(3) 0.0379(9) Uani d . 1 . .
H H8A 0.1092 0.6142 0.0261 0.045 Uiso calc R 1 . .
H H8B 0.2481 0.6497 0.1069 0.045 Uiso calc R 1 . .
C C9 0.2251(4) 0.7658(3) 0.0416(3) 0.0335(9) Uani d . 1 . .
H H9A 0.2765 0.7339 -0.0078 0.040 Uiso calc R 1 . .
H H9B 0.1495 0.7838 0.0057 0.040 Uiso calc R 1 . .
C C10 0.3374(4) 0.9594(3) 0.0903(3) 0.0325(9) Uani d . 1 . .
H H10A 0.2566 0.9561 0.0427 0.039 Uiso calc R 1 . .
H H10B 0.4039 0.9427 0.0508 0.039 Uiso calc R 1 . .
C C11 0.3021(4) 1.1280(3) 0.2317(3) 0.0338(8) Uani d . 1 . .
C C12 0.3870(4) 1.0792(3) 0.1723(3) 0.0362(9) Uani d . 1 . .
C C13 0.5049(5) 1.1461(4) 0.1761(4) 0.0490(12) Uani d . 1 . .
H H13 0.5616 1.1132 0.1366 0.059 Uiso calc R 1 . .
C C14 0.5390(5) 1.2602(4) 0.2373(4) 0.0504(11) Uani d . 1 . .
C C15 0.4540(5) 1.3103(3) 0.2983(3) 0.0414(10) Uani d . 1 . .
H H15 0.4763 1.3876 0.3404 0.050 Uiso calc R 1 . .
C C16 0.3379(5) 1.2431(3) 0.2945(3) 0.0404(10) Uani d . 1 . .
C C17 0.2583(5) 1.3048(3) 0.3594(3) 0.0432(11) Uani d . 1 . .
H H17 0.2912 1.3828 0.3947 0.052 Uiso calc R 1 . .
C C18 0.0773(6) 1.3532(4) 0.4257(5) 0.0617(14) Uani d . 1 . .
H H18A 0.0496 1.3860 0.3771 0.074 Uiso calc R 1 . .
H H18B 0.1442 1.4123 0.4846 0.074 Uiso calc R 1 . .
C C19 -0.0426(6) 1.3263(4) 0.4654(5) 0.0640(14) Uani d . 1 . .
H H19A -0.0424 1.3921 0.5265 0.077 Uiso calc R 1 . .
H H19B -0.1235 1.3116 0.4124 0.077 Uiso calc R 1 . .
C C20 -0.0452(6) 1.2255(4) 0.4931(4) 0.0636(14) Uani d . 1 . .
H H20A -0.1168 1.2212 0.5273 0.076 Uiso calc R 1 . .
H H20B 0.0381 1.2398 0.5435 0.076 Uiso calc R 1 . .
C C21 -0.1399(5) 1.0223(3) 0.4035(3) 0.0440(11) Uani d . 1 . .
H H21 -0.1872 1.0383 0.4544 0.053 Uiso calc R 1 . .
C C22 0.1495(4) 0.6856(3) 0.2501(3) 0.0371(9) Uani d . 1 . .
H H22A 0.2457 0.7103 0.2782 0.044 Uiso calc R 1 . .
H H22B 0.1092 0.7226 0.3061 0.044 Uiso calc R 1 . .
C C23 0.1124(4) 0.5656(3) 0.2207(3) 0.0390(9) Uani d . 1 . .
C C24 -0.0014(5) 0.5072(4) 0.2283(4) 0.0487(11) Uani d . 1 . .
H H24 -0.0718 0.5371 0.2501 0.058 Uiso calc R 1 . .
C C25 0.0068(5) 0.3975(4) 0.1981(4) 0.0561(12) Uani d . 1 . .
H H25 -0.0560 0.3401 0.1992 0.067 Uiso calc R 1 . .
C C26 0.1152(6) 0.3844(4) 0.1672(4) 0.0525(12) Uani d . 1 . .
H H26 0.1430 0.3171 0.1413 0.063 Uiso calc R 1 . .
C C27 0.4391(4) 0.8521(4) 0.1754(3) 0.0388(9) Uani d . 1 . .
H H27A 0.4943 0.9261 0.2236 0.047 Uiso calc R 1 . .
H H27B 0.4217 0.8090 0.2159 0.047 Uiso calc R 1 . .
C C28 0.5147(4) 0.7964(4) 0.1059(3) 0.0398(9) Uani d . 1 . .
C C29 0.6172(5) 0.8350(5) 0.0721(4) 0.0562(12) Uani d . 1 . .
H H29 0.6626 0.9103 0.0965 0.067 Uiso calc R 1 . .
C C30 0.6425(5) 0.7448(5) -0.0037(4) 0.0631(15) Uani d . 1 . .
H H30 0.7032 0.7477 -0.0434 0.076 Uiso calc R 1 . .
C C31 0.5636(6) 0.6517(4) -0.0096(4) 0.0615(14) Uani d . 1 . .
H H31 0.5643 0.5773 -0.0503 0.074 Uiso calc R 1 . .
C C32 0.5514(6) 0.1983(4) 0.4781(4) 0.0675(16) Uani d . 1 . .
H H32A 0.5889 0.1653 0.5229 0.101 Uiso calc R 1 . .
H H32B 0.5626 0.1591 0.4095 0.101 Uiso calc R 1 . .
H H32C 0.4578 0.1922 0.4748 0.101 Uiso calc R 1 . .
C C33 0.6194(6) 0.3177(5) 0.5190(5) 0.0705(16) Uani d . 1 . .
Cl Cl1 -0.11526(12) 1.10354(8) 0.15969(8) 0.0413(2) Uani d . 1 . .
Cl Cl2 0.30948(13) 0.95565(9) 0.38563(8) 0.0497(3) Uani d . 1 . .
Cl Cl3 -0.42396(18) 0.62659(12) 0.29107(15) 0.0837(5) Uani d . 1 . .
Cl Cl4 0.68796(15) 1.34258(11) 0.24439(13) 0.0706(4) Uani d . 1 . .
Cu Cu1 0.05232(6) 1.10190(4) 0.30743(4) 0.03763(14) Uani d . 1 . .
Cu Cu2 0.17812(5) 0.90346(4) 0.21979(4) 0.03578(14) Uani d . 1 . .
N N1 0.1122(4) 0.7269(3) 0.1669(2) 0.0364(8) Uani d . 1 . .
N N2 0.3080(3) 0.8683(3) 0.1268(2) 0.0345(7) Uani d . 1 . .
N N3 0.1460(4) 1.2632(3) 0.3737(3) 0.0502(10) Uani d . 1 . .
N N4 -0.0640(5) 1.1100(3) 0.4042(3) 0.0547(11) Uani d . 1 . .
N N5 0.6739(6) 0.4137(4) 0.5554(4) 0.0875(17) Uani d . 1 . .
O O1 0.0144(3) 0.9354(2) 0.2580(2) 0.0398(7) Uani d . 1 . .
O O2 0.1891(3) 1.06154(19) 0.22835(19) 0.0350(6) Uani d . 1 . .
O O3 0.1847(3) 0.4960(3) 0.1811(2) 0.0505(8) Uani d . 1 . .
O O4 0.4820(3) 0.6849(3) 0.0544(3) 0.0586(9) Uani d . 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'
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'
Cu Cu 0.3201 1.2651 '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'
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
O1 C1 C6 . . 119.1(3) ?
O1 C1 C2 . . 120.7(4) ?
C6 C1 C2 . . 120.2(4) ?
C3 C2 C1 . . 120.4(4) ?
C3 C2 C21 . . 116.9(4) ?
C1 C2 C21 . . 122.7(4) ?
C4 C3 C2 . . 119.5(4) ?
C4 C3 H3 . . 120.3 ?
C2 C3 H3 . . 120.3 ?
C5 C4 C3 . . 121.3(4) ?
C5 C4 Cl3 . . 118.9(4) ?
C3 C4 Cl3 . . 119.8(4) ?
C4 C5 C6 . . 119.9(4) ?
C4 C5 H5 . . 120.1 ?
C6 C5 H5 . . 120.1 ?
C1 C6 C5 . . 118.7(4) ?
C1 C6 C7 . . 122.4(4) ?
C5 C6 C7 . . 118.7(4) ?
N1 C7 C6 . . 113.0(3) ?
N1 C7 H7A . . 109.0 ?
C6 C7 H7A . . 109.0 ?
N1 C7 H7B . . 109.0 ?
C6 C7 H7B . . 109.0 ?
H7A C7 H7B . . 107.8 ?
N1 C8 C9 . . 111.5(3) ?
N1 C8 H8A . . 109.3 ?
C9 C8 H8A . . 109.3 ?
N1 C8 H8B . . 109.3 ?
C9 C8 H8B . . 109.3 ?
H8A C8 H8B . . 108.0 ?
N2 C9 C8 . . 110.5(3) ?
N2 C9 H9A . . 109.5 ?
C8 C9 H9A . . 109.5 ?
N2 C9 H9B . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 108.1 ?
N2 C10 C12 . . 117.2(3) ?
N2 C10 H10A . . 108.0 ?
C12 C10 H10A . . 108.0 ?
N2 C10 H10B . . 108.0 ?
C12 C10 H10B . . 108.0 ?
H10A C10 H10B . . 107.2 ?
O2 C11 C16 . . 121.8(4) ?
O2 C11 C12 . . 119.0(3) ?
C16 C11 C12 . . 119.2(4) ?
C13 C12 C11 . . 119.9(4) ?
C13 C12 C10 . . 120.2(4) ?
C11 C12 C10 . . 119.0(4) ?
C14 C13 C12 . . 120.7(4) ?
C14 C13 H13 . . 119.6 ?
C12 C13 H13 . . 119.6 ?
C13 C14 C15 . . 119.9(4) ?
C13 C14 Cl4 . . 120.6(4) ?
C15 C14 Cl4 . . 119.5(4) ?
C16 C15 C14 . . 118.9(4) ?
C16 C15 H15 . . 120.6 ?
C14 C15 H15 . . 120.6 ?
C15 C16 C11 . . 121.5(4) ?
C15 C16 C17 . . 113.6(4) ?
C11 C16 C17 . . 124.9(4) ?
N3 C17 C16 . . 127.4(3) ?
N3 C17 H17 . . 116.3 ?
C16 C17 H17 . . 116.3 ?
N3 C18 C19 . . 121.2(4) ?
N3 C18 H18A . . 107.0 ?
C19 C18 H18A . . 107.0 ?
N3 C18 H18B . . 107.0 ?
C19 C18 H18B . . 107.0 ?
H18A C18 H18B . . 106.8 ?
C20 C19 C18 . . 113.4(4) ?
C20 C19 H19A . . 108.9 ?
C18 C19 H19A . . 108.9 ?
C20 C19 H19B . . 108.9 ?
C18 C19 H19B . . 108.9 ?
H19A C19 H19B . . 107.7 ?
C19 C20 N4 . . 117.2(4) ?
C19 C20 H20A . . 108.0 ?
N4 C20 H20A . . 108.0 ?
C19 C20 H20B . . 108.0 ?
N4 C20 H20B . . 108.0 ?
H20A C20 H20B . . 107.2 ?
N4 C21 C2 . . 130.5(4) ?
N4 C21 H21 . . 114.7 ?
C2 C21 H21 . . 114.7 ?
C23 C22 N1 . . 117.1(3) ?
C23 C22 H22A . . 108.0 ?
N1 C22 H22A . . 108.0 ?
C23 C22 H22B . . 108.0 ?
N1 C22 H22B . . 108.0 ?
H22A C22 H22B . . 107.3 ?
O3 C23 C24 . . 109.7(4) ?
O3 C23 C22 . . 123.8(4) ?
C24 C23 C22 . . 126.5(4) ?
C25 C24 C23 . . 107.5(4) ?
C25 C24 H24 . . 126.3 ?
C23 C24 H24 . . 126.3 ?
C26 C25 C24 . . 109.8(5) ?
C26 C25 H25 . . 125.1 ?
C24 C25 H25 . . 125.1 ?
C25 C26 O3 . . 106.5(4) ?
C25 C26 H26 . . 126.8 ?
O3 C26 H26 . . 126.8 ?
C28 C27 N2 . . 116.7(3) ?
C28 C27 H27A . . 108.1 ?
N2 C27 H27A . . 108.1 ?
C28 C27 H27B . . 108.1 ?
N2 C27 H27B . . 108.1 ?
H27A C27 H27B . . 107.3 ?
O4 C28 C29 . . 106.5(4) ?
O4 C28 C27 . . 120.3(4) ?
C29 C28 C27 . . 133.1(4) ?
C28 C29 C30 . . 108.7(5) ?
C28 C29 H29 . . 125.7 ?
C30 C29 H29 . . 125.7 ?
C31 C30 C29 . . 106.9(5) ?
C31 C30 H30 . . 126.6 ?
C29 C30 H30 . . 126.6 ?
C30 C31 O4 . . 107.8(4) ?
C30 C31 H31 . . 126.1 ?
O4 C31 H31 . . 126.1 ?
C33 C32 H32A . . 109.5 ?
C33 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C33 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
N5 C33 C32 . . 177.6(7) ?
N3 Cu1 O1 . . 162.13(16) ?
N3 Cu1 N4 . . 96.87(15) ?
O1 Cu1 N4 . . 90.00(13) ?
N3 Cu1 O2 . . 91.60(13) ?
O1 Cu1 O2 . . 77.66(10) ?
N4 Cu1 O2 . . 162.26(14) ?
N3 Cu1 Cl1 . . 99.50(12) ?
O1 Cu1 Cl1 . . 95.76(9) ?
N4 Cu1 Cl1 . . 98.40(14) ?
O2 Cu1 Cl1 . . 95.51(9) ?
N3 Cu1 Cu2 . . 125.95(12) ?
O1 Cu1 Cu2 . . 38.94(8) ?
N4 Cu1 Cu2 . . 123.12(11) ?
O2 Cu1 Cu2 . . 41.06(7) ?
Cl1 Cu1 Cu2 . . 107.70(3) ?
O1 Cu2 O2 . . 77.90(11) ?
O1 Cu2 N2 . . 157.52(13) ?
O2 Cu2 N2 . . 94.21(11) ?
O1 Cu2 N1 . . 94.20(12) ?
O2 Cu2 N1 . . 160.26(13) ?
N2 Cu2 N1 . . 86.31(13) ?
O1 Cu2 Cl2 . . 97.67(9) ?
O2 Cu2 Cl2 . . 96.32(8) ?
N2 Cu2 Cl2 . . 104.15(10) ?
N1 Cu2 Cl2 . . 102.70(10) ?
O1 Cu2 Cu1 . . 39.76(8) ?
O2 Cu2 Cu1 . . 40.49(7) ?
N2 Cu2 Cu1 . . 134.50(9) ?
N1 Cu2 Cu1 . . 133.94(10) ?
Cl2 Cu2 Cu1 . . 88.50(3) ?
C8 N1 C22 . . 110.7(3) ?
C8 N1 C7 . . 109.0(3) ?
C22 N1 C7 . . 112.1(3) ?
C8 N1 Cu2 . . 105.5(2) ?
C22 N1 Cu2 . . 113.0(2) ?
C7 N1 Cu2 . . 106.2(2) ?
C9 N2 C10 . . 110.4(3) ?
C9 N2 C27 . . 113.1(3) ?
C10 N2 C27 . . 107.8(3) ?
C9 N2 Cu2 . . 99.3(2) ?
C10 N2 Cu2 . . 110.3(2) ?
C27 N2 Cu2 . . 115.6(2) ?
C17 N3 C18 . . 112.3(4) ?
C17 N3 Cu1 . . 125.0(3) ?
C18 N3 Cu1 . . 121.2(3) ?
C21 N4 C20 . . 119.3(4) ?
C21 N4 Cu1 . . 123.8(3) ?
C20 N4 Cu1 . . 116.2(3) ?
C1 O1 Cu2 . . 127.6(2) ?
C1 O1 Cu1 . . 129.8(2) ?
Cu2 O1 Cu1 . . 101.30(12) ?
C11 O2 Cu1 . . 129.2(2) ?
C11 O2 Cu2 . . 123.0(2) ?
Cu1 O2 Cu2 . . 98.45(11) ?
C23 O3 C26 . . 106.4(3) ?
C28 O4 C31 . . 109.9(4) ?
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
C1 O1 . 1.352(5) ?
C1 C6 . 1.394(6) ?
C1 C2 . 1.408(5) ?
C2 C3 . 1.385(6) ?
C2 C21 . 1.410(5) ?
C3 C4 . 1.384(7) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.384(6) ?
C4 Cl3 . 1.736(5) ?
C5 C6 . 1.419(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.514(5) ?
C7 N1 . 1.504(5) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 N1 . 1.449(5) ?
C8 C9 . 1.548(5) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 N2 . 1.448(5) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 N2 . 1.486(5) ?
C10 C12 . 1.507(5) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 O2 . 1.343(5) ?
C11 C16 . 1.385(5) ?
C11 C12 . 1.394(5) ?
C12 C13 . 1.384(6) ?
C13 C14 . 1.370(6) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.414(6) ?
C14 Cl4 . 1.724(5) ?
C15 C16 . 1.371(6) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.453(6) ?
C17 N3 . 1.304(6) ?
C17 H17 . 0.9300 ?
C18 N3 . 1.494(6) ?
C18 C19 . 1.513(7) ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 C20 . 1.511(7) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 N4 . 1.524(6) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 N4 . 1.293(6) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.436(5) ?
C22 N1 . 1.498(5) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 O3 . 1.298(5) ?
C23 C24 . 1.362(6) ?
C24 C25 . 1.355(6) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.298(7) ?
C25 H25 . 0.9300 ?
C26 O3 . 1.457(6) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.431(6) ?
C27 N2 . 1.503(5) ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
C28 O4 . 1.322(5) ?
C28 C29 . 1.359(6) ?
C29 C30 . 1.369(7) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.334(7) ?
C30 H30 . 0.9300 ?
C31 O4 . 1.357(6) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.460(8) ?
C32 H32A . 0.9600 ?
C32 H32B . 0.9600 ?
C32 H32C . 0.9600 ?
C33 N5 . 1.171(7) ?
Cu1 Cl1 . 2.5022(13) y
Cu1 O1 . 1.974(3) y
Cu1 O2 . 1.987(3) y
Cu1 N3 . 1.971(4) y
Cu1 N4 . 1.984(4) y
Cu2 Cl2 . 2.3104(13) y
Cu2 O1 . 1.940(3) y
Cu2 O2 . 2.010(2) y
Cu2 N1 . 2.104(3) y
Cu2 N2 . 2.047(3) y
Cu1 Cu2 . 3.0274(9) ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 C3 . . . . 179.0(4) ?
C6 C1 C2 C3 . . . . 0.7(6) ?
O1 C1 C2 C21 . . . . -2.5(6) ?
C6 C1 C2 C21 . . . . 179.3(4) ?
C1 C2 C3 C4 . . . . -1.5(7) ?
C21 C2 C3 C4 . . . . 179.9(5) ?
C2 C3 C4 C5 . . . . 1.4(8) ?
C2 C3 C4 Cl3 . . . . -177.7(4) ?
C3 C4 C5 C6 . . . . -0.6(8) ?
Cl3 C4 C5 C6 . . . . 178.5(4) ?
O1 C1 C6 C5 . . . . -178.2(4) ?
C2 C1 C6 C5 . . . . 0.0(6) ?
O1 C1 C6 C7 . . . . -3.1(6) ?
C2 C1 C6 C7 . . . . 175.2(4) ?
C4 C5 C6 C1 . . . . -0.1(7) ?
C4 C5 C6 C7 . . . . -175.4(4) ?
C1 C6 C7 N1 . . . . 58.5(5) ?
C5 C6 C7 N1 . . . . -126.4(4) ?
N1 C8 C9 N2 . . . . 51.4(5) ?
O2 C11 C12 C13 . . . . -179.0(4) ?
C16 C11 C12 C13 . . . . -0.5(6) ?
O2 C11 C12 C10 . . . . 12.2(5) ?
C16 C11 C12 C10 . . . . -169.3(3) ?
N2 C10 C12 C13 . . . . 126.0(4) ?
N2 C10 C12 C11 . . . . -65.1(5) ?
C11 C12 C13 C14 . . . . -0.3(7) ?
C10 C12 C13 C14 . . . . 168.4(4) ?
C12 C13 C14 C15 . . . . 0.7(7) ?
C12 C13 C14 Cl4 . . . . 178.4(4) ?
C13 C14 C15 C16 . . . . -0.2(7) ?
Cl4 C14 C15 C16 . . . . -177.9(3) ?
C14 C15 C16 C11 . . . . -0.6(6) ?
C14 C15 C16 C17 . . . . -179.1(4) ?
O2 C11 C16 C15 . . . . 179.4(4) ?
C12 C11 C16 C15 . . . . 0.9(6) ?
O2 C11 C16 C17 . . . . -2.2(6) ?
C12 C11 C16 C17 . . . . 179.3(4) ?
C15 C16 C17 N3 . . . . -177.8(4) ?
C11 C16 C17 N3 . . . . 3.7(7) ?
N3 C18 C19 C20 . . . . 26.6(8) ?
C18 C19 C20 N4 . . . . -66.3(7) ?
C3 C2 C21 N4 . . . . -170.7(5) ?
C1 C2 C21 N4 . . . . 10.6(8) ?
N1 C22 C23 O3 . . . . 86.0(5) ?
N1 C22 C23 C24 . . . . -93.4(5) ?
O3 C23 C24 C25 . . . . 4.2(6) ?
C22 C23 C24 C25 . . . . -176.4(4) ?
C23 C24 C25 C26 . . . . -3.4(6) ?
C24 C25 C26 O3 . . . . 1.5(6) ?
N2 C27 C28 O4 . . . . -78.7(5) ?
N2 C27 C28 C29 . . . . 96.3(6) ?
O4 C28 C29 C30 . . . . 2.2(5) ?
C27 C28 C29 C30 . . . . -173.3(5) ?
C28 C29 C30 C31 . . . . -4.9(6) ?
C29 C30 C31 O4 . . . . 5.7(6) ?
N3 Cu1 Cu2 O1 . . . . 166.69(19) ?
N4 Cu1 Cu2 O1 . . . . 36.2(2) ?
O2 Cu1 Cu2 O1 . . . . -154.57(18) ?
Cl1 Cu1 Cu2 O1 . . . . -76.86(13) ?
N3 Cu1 Cu2 O2 . . . . -38.75(18) ?
O1 Cu1 Cu2 O2 . . . . 154.57(18) ?
N4 Cu1 Cu2 O2 . . . . -169.3(2) ?
Cl1 Cu1 Cu2 O2 . . . . 77.71(13) ?
N3 Cu1 Cu2 N2 . . . . -45.7(2) ?
O1 Cu1 Cu2 N2 . . . . 147.61(19) ?
N4 Cu1 Cu2 N2 . . . . -176.2(2) ?
O2 Cu1 Cu2 N2 . . . . -6.96(18) ?
Cl1 Cu1 Cu2 N2 . . . . 70.75(14) ?
N3 Cu1 Cu2 N1 . . . . 169.07(18) ?
O1 Cu1 Cu2 N1 . . . . 2.38(18) ?
N4 Cu1 Cu2 N1 . . . . 38.6(2) ?
O2 Cu1 Cu2 N1 . . . . -152.19(17) ?
Cl1 Cu1 Cu2 N1 . . . . -74.48(13) ?
N3 Cu1 Cu2 Cl2 . . . . 62.80(14) ?
O1 Cu1 Cu2 Cl2 . . . . -103.89(13) ?
N4 Cu1 Cu2 Cl2 . . . . -67.72(16) ?
O2 Cu1 Cu2 Cl2 . . . . 101.54(13) ?
Cl1 Cu1 Cu2 Cl2 . . . . 179.25(4) ?
C9 C8 N1 C22 . . . . -139.9(3) ?
C9 C8 N1 C7 . . . . 96.4(4) ?
C9 C8 N1 Cu2 . . . . -17.3(4) ?
C23 C22 N1 C8 . . . . -60.1(5) ?
C23 C22 N1 C7 . . . . 61.8(5) ?
C23 C22 N1 Cu2 . . . . -178.1(3) ?
C6 C7 N1 C8 . . . . -179.5(3) ?
C6 C7 N1 C22 . . . . 57.6(4) ?
C6 C7 N1 Cu2 . . . . -66.3(3) ?
O1 Cu2 N1 C8 . . . . 147.6(3) ?
O2 Cu2 N1 C8 . . . . 82.3(4) ?
N2 Cu2 N1 C8 . . . . -9.9(3) ?
Cl2 Cu2 N1 C8 . . . . -113.6(3) ?
Cu1 Cu2 N1 C8 . . . . 146.1(2) ?
O1 Cu2 N1 C22 . . . . -91.3(3) ?
O2 Cu2 N1 C22 . . . . -156.6(3) ?
N2 Cu2 N1 C22 . . . . 111.2(3) ?
Cl2 Cu2 N1 C22 . . . . 7.5(3) ?
Cu1 Cu2 N1 C22 . . . . -92.9(3) ?
O1 Cu2 N1 C7 . . . . 32.0(2) ?
O2 Cu2 N1 C7 . . . . -33.3(5) ?
N2 Cu2 N1 C7 . . . . -125.4(2) ?
Cl2 Cu2 N1 C7 . . . . 130.9(2) ?
Cu1 Cu2 N1 C7 . . . . 30.5(3) ?
C8 C9 N2 C10 . . . . -170.1(3) ?
C8 C9 N2 C27 . . . . 68.9(4) ?
C8 C9 N2 Cu2 . . . . -54.2(3) ?
C12 C10 N2 C9 . . . . 162.6(3) ?
C12 C10 N2 C27 . . . . -73.3(4) ?
C12 C10 N2 Cu2 . . . . 53.8(4) ?
C28 C27 N2 C9 . . . . 48.9(5) ?
C28 C27 N2 C10 . . . . -73.5(4) ?
C28 C27 N2 Cu2 . . . . 162.5(3) ?
O1 Cu2 N2 C9 . . . . -57.1(4) ?
O2 Cu2 N2 C9 . . . . -125.3(2) ?
N1 Cu2 N2 C9 . . . . 34.9(2) ?
Cl2 Cu2 N2 C9 . . . . 137.1(2) ?
Cu1 Cu2 N2 C9 . . . . -120.8(2) ?
O1 Cu2 N2 C10 . . . . 58.9(4) ?
O2 Cu2 N2 C10 . . . . -9.3(3) ?
N1 Cu2 N2 C10 . . . . 150.9(3) ?
Cl2 Cu2 N2 C10 . . . . -106.9(2) ?
Cu1 Cu2 N2 C10 . . . . -4.8(3) ?
O1 Cu2 N2 C27 . . . . -178.5(3) ?
O2 Cu2 N2 C27 . . . . 113.4(3) ?
N1 Cu2 N2 C27 . . . . -86.4(3) ?
Cl2 Cu2 N2 C27 . . . . 15.8(3) ?
Cu1 Cu2 N2 C27 . . . . 117.9(2) ?
C16 C17 N3 C18 . . . . -167.2(4) ?
C16 C17 N3 Cu1 . . . . -1.0(7) ?
C19 C18 N3 C17 . . . . -170.1(5) ?
C19 C18 N3 Cu1 . . . . 23.1(7) ?
O1 Cu1 N3 C17 . . . . 50.6(7) ?
N4 Cu1 N3 C17 . . . . 162.6(4) ?
O2 Cu1 N3 C17 . . . . -1.8(4) ?
Cl1 Cu1 N3 C17 . . . . -97.7(4) ?
Cu2 Cu1 N3 C17 . . . . 22.5(5) ?
O1 Cu1 N3 C18 . . . . -144.3(4) ?
N4 Cu1 N3 C18 . . . . -32.4(4) ?
O2 Cu1 N3 C18 . . . . 163.2(4) ?
Cl1 Cu1 N3 C18 . . . . 67.4(4) ?
Cu2 Cu1 N3 C18 . . . . -172.5(3) ?
C2 C21 N4 C20 . . . . -172.4(5) ?
C2 C21 N4 Cu1 . . . . -1.7(8) ?
C19 C20 N4 C21 . . . . -140.0(5) ?
C19 C20 N4 Cu1 . . . . 48.6(6) ?
N3 Cu1 N4 C21 . . . . -172.5(4) ?
O1 Cu1 N4 C21 . . . . -9.0(4) ?
O2 Cu1 N4 C21 . . . . -54.5(8) ?
Cl1 Cu1 N4 C21 . . . . 86.8(4) ?
Cu2 Cu1 N4 C21 . . . . -30.8(5) ?
N3 Cu1 N4 C20 . . . . -1.5(4) ?
O1 Cu1 N4 C20 . . . . 161.9(4) ?
O2 Cu1 N4 C20 . . . . 116.5(5) ?
Cl1 Cu1 N4 C20 . . . . -102.2(4) ?
Cu2 Cu1 N4 C20 . . . . 140.2(3) ?
C6 C1 O1 Cu2 . . . . -31.0(5) ?
C2 C1 O1 Cu2 . . . . 150.7(3) ?
C6 C1 O1 Cu1 . . . . 164.7(3) ?
C2 C1 O1 Cu1 . . . . -13.6(5) ?
O2 Cu2 O1 C1 . . . . 175.7(3) ?
N2 Cu2 O1 C1 . . . . 104.5(4) ?
N1 Cu2 O1 C1 . . . . 14.0(3) ?
Cl2 Cu2 O1 C1 . . . . -89.5(3) ?
Cu1 Cu2 O1 C1 . . . . -167.8(4) ?
O2 Cu2 O1 Cu1 . . . . -16.57(11) ?
N2 Cu2 O1 Cu1 . . . . -87.8(3) ?
N1 Cu2 O1 Cu1 . . . . -178.28(13) ?
Cl2 Cu2 O1 Cu1 . . . . 78.29(11) ?
N3 Cu1 O1 C1 . . . . 129.9(5) ?
N4 Cu1 O1 C1 . . . . 17.0(3) ?
O2 Cu1 O1 C1 . . . . -175.9(3) ?
Cl1 Cu1 O1 C1 . . . . -81.5(3) ?
Cu2 Cu1 O1 C1 . . . . 167.4(4) ?
N3 Cu1 O1 Cu2 . . . . -37.4(5) ?
N4 Cu1 O1 Cu2 . . . . -150.37(17) ?
O2 Cu1 O1 Cu2 . . . . 16.78(12) ?
Cl1 Cu1 O1 Cu2 . . . . 111.19(10) ?
C16 C11 O2 Cu1 . . . . -1.7(5) ?
C12 C11 O2 Cu1 . . . . 176.8(3) ?
C16 C11 O2 Cu2 . . . . -140.9(3) ?
C12 C11 O2 Cu2 . . . . 37.6(5) ?
N3 Cu1 O2 C11 . . . . 3.2(3) ?
O1 Cu1 O2 C11 . . . . -162.4(3) ?
N4 Cu1 O2 C11 . . . . -115.5(5) ?
Cl1 Cu1 O2 C11 . . . . 102.9(3) ?
Cu2 Cu1 O2 C11 . . . . -146.3(4) ?
N3 Cu1 O2 Cu2 . . . . 149.55(15) ?
O1 Cu1 O2 Cu2 . . . . -16.04(12) ?
N4 Cu1 O2 Cu2 . . . . 30.8(5) ?
Cl1 Cu1 O2 Cu2 . . . . -110.75(9) ?
O1 Cu2 O2 C11 . . . . 165.5(3) ?
N2 Cu2 O2 C11 . . . . -35.8(3) ?
N1 Cu2 O2 C11 . . . . -126.5(4) ?
Cl2 Cu2 O2 C11 . . . . 69.0(3) ?
Cu1 Cu2 O2 C11 . . . . 149.2(3) ?
O1 Cu2 O2 Cu1 . . . . 16.31(12) ?
N2 Cu2 O2 Cu1 . . . . 175.03(13) ?
N1 Cu2 O2 Cu1 . . . . 84.2(3) ?
Cl2 Cu2 O2 Cu1 . . . . -80.21(10) ?
C24 C23 O3 C26 . . . . -3.2(5) ?
C22 C23 O3 C26 . . . . 177.4(4) ?
C25 C26 O3 C23 . . . . 1.1(5) ?
C29 C28 O4 C31 . . . . 1.4(5) ?
C27 C28 O4 C31 . . . . 177.6(4) ?
C30 C31 O4 C28 . . . . -4.5(6) ?
