#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:25:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179245 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/65/4316588.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_4316588
loop_
_publ_author_name
'M. Isabel Ortiz'
'M. Laura Soriano'
'M. Pilar Carranza'
'Félix A. Jalón'
'Jonathan W. Steed'
'Kurt Mereiter'
'Ana M. Rodríguez'
'David Quiñonero'
'Pere M. Deyà'
'Blanca R. Manzano'
_publ_contact_author
;                                                                               
     'Manzano, BR.'                                     
      Departamento de Quimica Inorganica, Organica y Bioquimica
      Universidad de Castilla-La Mancha
      Facultad de Quimicas
      Avda. C.J. Cela, 10
      13071-Ciudad Real
      Spain
;
_publ_contact_author_email       blanca.manzano@uclm.es
_publ_contact_author_phone       '+34 926295300'
_publ_section_title
;
 New [2 x 2] Copper(I) Grids as Anion Receptors. Effect of Ligand
 Functionalization on the Ability to Host Counteranions by Hydrogen Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8828
_journal_page_last               8847
_journal_paper_doi               10.1021/ic1009913
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C40 H36 Cu4 N28, 4(Cl O4)'
_chemical_formula_sum            'C40 H36 Cl4 Cu4 N28 O16'
_chemical_formula_weight         1560.93
_chemical_name_common
'899 I135 [Cu4(bpzpm)4](ClO4)4.solv xx1mes2 sqz'
_chemical_name_systematic
; 
[Cu4(bpzpm)4](ClO4)4.solv
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.049(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.3630(13)
_cell_length_b                   15.3043(8)
_cell_length_c                   20.5706(11)
_cell_measurement_reflns_used    8153
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.38
_cell_measurement_theta_min      2.39
_cell_volume                     6864.3(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35071
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1213P)²+4.0353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.1924
_reflns_number_gt                4410
_reflns_number_total             6288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1009913_si_002_2.cif
_cod_data_source_block           3sqz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316588
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.14175(3) 0.20382(4) 0.30018(3) 0.0526(2) Uani 1 1 d . B .
Cu2 Cu 0.37593(3) 0.19852(4) 0.22554(3) 0.0612(2) Uani 1 1 d . B .
N11 N 0.08167(17) 0.2691(3) 0.2209(2) 0.0567(10) Uani 1 1 d . . .
N12 N 0.10801(18) 0.3018(3) 0.1753(3) 0.0617(12) Uani 1 1 d . B .
N21 N 0.16185(18) 0.2315(3) 0.4014(2) 0.0540(10) Uani 1 1 d . . .
N22 N 0.16520(18) 0.1588(3) 0.4402(2) 0.0536(10) Uani 1 1 d . B .
N23 N 0.14851(17) 0.0781(2) 0.34105(19) 0.0476(9) Uani 1 1 d . . .
N13 N 0.19480(16) 0.2277(2) 0.2407(2) 0.0475(9) Uani 1 1 d . . .
N31 N 0.44326(18) 0.2289(3) 0.3165(2) 0.0580(11) Uani 1 1 d . . .
N32 N 0.47441(15) 0.1574(2) 0.35041(19) 0.0428(8) Uani 1 1 d . . .
N33 N 0.41088(16) 0.0772(3) 0.25910(18) 0.0508(9) Uani 1 1 d . . .
N14 N 0.28501(16) 0.2234(2) 0.2119(2) 0.0476(9) Uani 1 1 d . . .
N15 N 0.29005(19) 0.2892(3) 0.1137(2) 0.0626(12) Uani 1 1 d . . .
N16 N 0.34785(17) 0.2526(4) 0.1322(2) 0.0679(13) Uani 1 1 d . B .
N17 N 0.28030(18) 0.1518(3) 0.30784(19) 0.0533(10) Uani 1 1 d . . .
H17A H 0.3182 0.1337 0.3170 0.064 Uiso 1 1 calc R B .
H17B H 0.2605 0.1367 0.3353 0.064 Uiso 1 1 calc R . .
C11 C 0.0268(2) 0.3052(4) 0.2009(3) 0.0692(15) Uani 1 1 d . B .
H11A H -0.0024 0.2945 0.2223 0.083 Uiso 1 1 calc R . .
C12 C 0.0168(3) 0.3611(4) 0.1445(4) 0.0834(19) Uani 1 1 d . . .
H12A H -0.0190 0.3945 0.1212 0.100 Uiso 1 1 calc R B .
C13 C 0.0689(2) 0.3579(4) 0.1296(3) 0.0805(18) Uani 1 1 d . B .
H13A H 0.0765 0.3893 0.0937 0.097 Uiso 1 1 calc R . .
C14 C 0.1682(2) 0.2759(3) 0.1847(3) 0.0551(12) Uani 1 1 d . B .
C15 C 0.1956(2) 0.3004(4) 0.1389(3) 0.0632(15) Uani 1 1 d . . .
H15A H 0.1753 0.3355 0.0992 0.076 Uiso 1 1 calc R B .
C16 C 0.2554(2) 0.2701(4) 0.1545(3) 0.0583(13) Uani 1 1 d . B .
C17 C 0.2765(3) 0.3353(5) 0.0540(3) 0.088(2) Uani 1 1 d . B .
H17C H 0.2395 0.3659 0.0303 0.106 Uiso 1 1 calc R . .
C18 C 0.3260(3) 0.3297(6) 0.0341(4) 0.105(3) Uani 1 1 d . . .
H18A H 0.3308 0.3564 -0.0053 0.127 Uiso 1 1 calc R B .
C19 C 0.3671(3) 0.2781(5) 0.0822(3) 0.090(2) Uani 1 1 d . B .
H19A H 0.4057 0.2620 0.0801 0.108 Uiso 1 1 calc R . .
C110 C 0.25316(19) 0.2017(3) 0.2527(2) 0.0444(10) Uani 1 1 d . B .
C21 C 0.1691(3) 0.2980(3) 0.4452(3) 0.0644(14) Uani 1 1 d . B .
H21A H 0.1691 0.3578 0.4328 0.077 Uiso 1 1 calc R . .
C22 C 0.1766(3) 0.2685(4) 0.5106(3) 0.0756(17) Uani 1 1 d . . .
H22A H 0.1818 0.3036 0.5504 0.091 Uiso 1 1 calc R B .
C23 C 0.1752(3) 0.1800(4) 0.5081(3) 0.0656(14) Uani 1 1 d . B .
H23A H 0.1802 0.1409 0.5456 0.079 Uiso 1 1 calc R . .
C26 C 0.1442(3) 0.0000 0.3091(3) 0.0483(15) Uani 1 2 d S . .
C25 C 0.1645(3) 0.0000 0.4466(3) 0.0586(18) Uani 1 2 d S . .
H25A H 0.1713 0.0000 0.4950 0.070 Uiso 1 2 calc SR B .
N24 N 0.1345(3) 0.0000 0.2414(3) 0.0651(17) Uani 1 2 d S . .
H24A H 0.1311 -0.0498 0.2189 0.078 Uiso 0.50 1 calc PR B .
H24B H 0.1315 0.0498 0.2190 0.078 Uiso 0.50 1 calc PR . .
C24 C 0.1593(2) 0.0765(3) 0.4091(2) 0.0486(10) Uani 1 1 d . B .
C31 C 0.4680(3) 0.2948(3) 0.3598(3) 0.0686(15) Uani 1 1 d . . .
H31A H 0.4556 0.3540 0.3504 0.082 Uiso 1 1 calc R . .
C32 C 0.5144(2) 0.2666(3) 0.4205(3) 0.0644(14) Uani 1 1 d . . .
H32A H 0.5387 0.3016 0.4585 0.077 Uiso 1 1 calc R . .
C33 C 0.5174(2) 0.1793(3) 0.4139(3) 0.0528(11) Uani 1 1 d . . .
H33A H 0.5442 0.1404 0.4469 0.063 Uiso 1 1 calc R . .
C36 C 0.3909(3) 0.0000 0.2295(3) 0.0624(19) Uani 1 2 d S . .
C34 C 0.45687(16) 0.0755(3) 0.3206(2) 0.0411(10) Uani 1 1 d . . .
C35 C 0.4843(3) 0.0000 0.3534(3) 0.0401(13) Uani 1 2 d S . .
H35A H 0.5194 0.0000 0.3951 0.048 Uiso 1 2 calc SR . .
N34 N 0.3461(4) 0.0000 0.1664(4) 0.124(4) Uani 1 2 d S . .
H34A H 0.3310 -0.0498 0.1460 0.148 Uiso 0.50 1 calc PR . .
H34B H 0.3319 0.0498 0.1454 0.148 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.36440(6) 0.0000 0.44223(7) 0.0380(3) Uani 1 2 d S . .
O11 O 0.38764(14) 0.0766(2) 0.42051(17) 0.0539(8) Uani 1 1 d . . .
O12 O 0.3835(2) 0.0000 0.5169(2) 0.0574(12) Uani 1 2 d S . .
O13 O 0.29864(18) 0.0000 0.4125(2) 0.0544(11) Uani 1 2 d S . .
Cl2 Cl 0.12687(9) 0.5000 0.00007(11) 0.0668(5) Uani 1 2 d S . .
O21 O 0.1383(2) 0.4228(3) -0.0300(2) 0.1023(15) Uani 1 1 d . . .
O22 O 0.1634(4) 0.5000 0.0725(3) 0.112(3) Uani 1 2 d S . .
O23 O 0.0658(3) 0.5000 -0.0042(4) 0.103(2) Uani 1 2 d S . .
Cl3 Cl 0.1737(2) 0.0000 0.0907(3) 0.0658(13) Uani 0.646(10) 2 d SP . .
O31 O 0.1745(3) 0.0739(3) 0.1272(2) 0.1021(15) Uani 1 1 d . . .
O32 O 0.1194(4) 0.0000 0.0322(5) 0.085(3) Uani 0.646(10) 2 d SP . .
O33 O 0.2273(3) 0.0000 0.0702(4) 0.119(3) Uani 1 2 d S . .
Cl3' Cl 0.2074(5) 0.0000 0.1300(5) 0.071(3) Uani 0.354(10) 2 d SP . 2
O32' O 0.2560(12) 0.0000 0.1979(10) 0.118(8) Uani 0.354(10) 2 d SP . 2
Cl4 Cl 0.4639(4) 0.5000 0.4747(9) 0.180(5) Uani 0.604(6) 2 d SP . .
O41 O 0.5038(9) 0.5000 0.4408(14) 0.280(9) Uani 1.207(13) 2 d SP . .
O42 O 0.4306(8) 0.4274(6) 0.4578(7) 0.182(6) Uani 0.604(6) 1 d P . .
Cl4' Cl 0.1790(4) 0.5000 0.3276(4) 0.094(2) Uani 0.396(6) 2 d SP . .
O41' O 0.2255(9) 0.5000 0.3915(8) 0.130(8) Uani 0.396(6) 2 d SP . .
O42' O 0.168(2) 0.5000 0.242(4) 0.38(4) Uiso 0.67(9) 2 d SP . .
O43' O 0.1930(16) 0.430(3) 0.304(2) 0.31(3) Uiso 0.51(5) 1 d P . .
O42" O 0.1184(9) 0.5000 0.3147(10) 0.291(13) Uiso 1.19(5) 2 d SP . .
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'
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
N11 Cu1 N21 125.16(17) . . ?
N11 Cu1 N13 79.79(15) . . ?
N21 Cu1 N13 127.67(16) . . ?
N11 Cu1 N23 136.16(16) . . ?
N21 Cu1 N23 79.65(15) . . ?
N13 Cu1 N23 115.37(14) . . ?
N16 Cu2 N31 132.89(19) . . ?
N16 Cu2 N33 131.45(19) . . ?
N31 Cu2 N33 79.19(15) . . ?
N16 Cu2 N14 79.94(15) . . ?
N31 Cu2 N14 120.13(16) . . ?
N33 Cu2 N14 118.49(15) . . ?
C11 N11 N12 104.8(4) . . ?
C11 N11 Cu1 141.7(4) . . ?
N12 N11 Cu1 112.4(3) . . ?
C13 N12 N11 110.1(4) . . ?
C13 N12 C14 131.8(5) . . ?
N11 N12 C14 118.1(4) . . ?
C21 N21 N22 105.3(4) . . ?
C21 N21 Cu1 142.1(4) . . ?
N22 N21 Cu1 112.3(3) . . ?
N21 N22 C23 111.0(4) . . ?
N21 N22 C24 119.7(4) . . ?
C23 N22 C24 129.3(4) . . ?
C24 N23 C26 116.7(4) . . ?
C24 N23 Cu1 113.6(3) . . ?
C26 N23 Cu1 129.7(3) . . ?
C14 N13 C110 116.7(4) . . ?
C14 N13 Cu1 114.9(3) . . ?
C110 N13 Cu1 128.3(3) . . ?
C31 N31 N32 104.0(4) . . ?
C31 N31 Cu2 143.2(3) . . ?
N32 N31 Cu2 112.7(3) . . ?
C33 N32 N31 111.4(4) . . ?
C33 N32 C34 129.7(4) . . ?
N31 N32 C34 118.7(4) . . ?
C34 N33 C36 116.5(4) . . ?
C34 N33 Cu2 115.2(3) . . ?
C36 N33 Cu2 128.2(3) . . ?
C16 N14 C110 117.0(4) . . ?
C16 N14 Cu2 113.4(3) . . ?
C110 N14 Cu2 129.7(3) . . ?
C17 N15 N16 110.3(4) . . ?
C17 N15 C16 131.4(4) . . ?
N16 N15 C16 118.1(4) . . ?
C19 N16 N15 103.7(4) . . ?
C19 N16 Cu2 142.6(4) . . ?
N15 N16 Cu2 112.9(3) . . ?
C110 N17 H17A 120.0 . . ?
C110 N17 H17B 120.0 . . ?
H17A N17 H17B 120.0 . . ?
N11 C11 C12 111.8(5) . . ?
N11 C11 H11A 124.1 . . ?
C12 C11 H11A 124.1 . . ?
C13 C12 C11 105.7(5) . . ?
C13 C12 H12A 127.1 . . ?
C11 C12 H12A 127.1 . . ?
N12 C13 C12 107.6(5) . . ?
N12 C13 H13A 126.2 . . ?
C12 C13 H13A 126.2 . . ?
N13 C14 C15 124.3(4) . . ?
N13 C14 N12 114.3(4) . . ?
C15 C14 N12 121.4(4) . . ?
C14 C15 C16 115.3(4) . . ?
C14 C15 H15A 122.3 . . ?
C16 C15 H15A 122.3 . . ?
N14 C16 N15 114.5(4) . . ?
N14 C16 C15 122.6(5) . . ?
N15 C16 C15 122.8(4) . . ?
C18 C17 N15 107.1(5) . . ?
C18 C17 H17C 126.5 . . ?
N15 C17 H17C 126.5 . . ?
C17 C18 C19 105.9(5) . . ?
C17 C18 H18A 127.1 . . ?
C19 C18 H18A 127.1 . . ?
N16 C19 C18 112.9(5) . . ?
N16 C19 H19A 123.5 . . ?
C18 C19 H19A 123.5 . . ?
N17 C110 N14 118.3(4) . . ?
N17 C110 N13 117.7(4) . . ?
N14 C110 N13 124.0(4) . . ?
N21 C21 C22 110.6(5) . . ?
N21 C21 H21A 124.7 . . ?
C22 C21 H21A 124.7 . . ?
C23 C22 C21 107.4(5) . . ?
C23 C22 H22A 126.3 . . ?
C21 C22 H22A 126.3 . . ?
C22 C23 N22 105.6(5) . . ?
C22 C23 H23A 127.2 . . ?
N22 C23 H23A 127.2 . . ?
N24 C26 N23 117.8(3) . 6 ?
N24 C26 N23 117.8(3) . . ?
N23 C26 N23 124.5(5) 6 . ?
C24 C25 C24 115.6(6) 6 . ?
C24 C25 H25A 122.2 6 . ?
C24 C25 H25A 122.2 . . ?
C26 N24 H24A 120.0 . . ?
C26 N24 H24B 120.0 . . ?
H24A N24 H24B 120.0 . . ?
N23 C24 C25 123.2(4) . . ?
N23 C24 N22 114.6(4) . . ?
C25 C24 N22 122.2(4) . . ?
N31 C31 C32 112.0(5) . . ?
N31 C31 H31A 124.0 . . ?
C32 C31 H31A 124.0 . . ?
C33 C32 C31 105.6(5) . . ?
C33 C32 H32A 127.2 . . ?
C31 C32 H32A 127.2 . . ?
C32 C33 N32 106.9(4) . . ?
C32 C33 H33A 126.5 . . ?
N32 C33 H33A 126.5 . . ?
N33 C36 N33 124.6(6) 6 . ?
N33 C36 N34 117.7(3) 6 . ?
N33 C36 N34 117.7(3) . . ?
N33 C34 C35 123.8(4) . . ?
N33 C34 N32 114.2(4) . . ?
C35 C34 N32 122.0(4) . . ?
C34 C35 C34 114.4(5) 6 . ?
C34 C35 H35A 122.8 6 . ?
C34 C35 H35A 122.8 . . ?
C36 N34 H34A 120.0 . . ?
C36 N34 H34B 120.0 . . ?
H34A N34 H34B 120.0 . . ?
O12 Cl1 O11 109.10(17) . 6 ?
O12 Cl1 O11 109.10(18) . . ?
O11 Cl1 O11 110.2(3) 6 . ?
O12 Cl1 O13 109.2(3) . . ?
O11 Cl1 O13 109.63(17) 6 . ?
O11 Cl1 O13 109.63(17) . . ?
O23 Cl2 O21 108.9(3) . . ?
O23 Cl2 O21 108.9(3) . 6_565 ?
O21 Cl2 O21 114.7(5) . 6_565 ?
O23 Cl2 O22 106.2(5) . . ?
O21 Cl2 O22 108.9(3) . . ?
O21 Cl2 O22 108.9(3) 6_565 . ?
O31 Cl3 O31 113.1(5) . 6 ?
O31 Cl3 O32 107.7(4) . . ?
O31 Cl3 O32 107.7(4) 6 . ?
O31 Cl3 O33 108.7(3) . . ?
O31 Cl3 O33 108.7(3) 6 . ?
O32 Cl3 O33 111.1(6) . . ?
O31 Cl3' O31 112.9(8) 6 . ?
O31 Cl3' O32' 106.1(7) 6 . ?
O31 Cl3' O32' 106.1(7) . . ?
O31 Cl3' O33 108.1(5) 6 . ?
O31 Cl3' O33 108.1(5) . . ?
O32' Cl3' O33 115.7(11) . . ?
O42 Cl4 O42 113.6(15) . 6_565 ?
O42 Cl4 O41 108.2(13) . . ?
O42 Cl4 O41 108.2(13) 6_565 . ?
O42 Cl4 O41 106.5(11) . 5_666 ?
O42 Cl4 O41 106.5(11) 6_565 5_666 ?
O41 Cl4 O41 114.2(16) . 5_666 ?
O43' Cl4' O43' 115(4) 6_565 . ?
O43' Cl4' O41' 98(2) 6_565 . ?
O43' Cl4' O41' 98(2) . . ?
O43' Cl4' O42" 108.9(16) 6_565 . ?
O43' Cl4' O42" 108.9(16) . . ?
O41' Cl4' O42" 127.2(13) . . ?
O41' Cl4' O42' 140.7(18) . . ?
O42" Cl4' O42' 92.1(18) . . ?
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 N11 1.996(4) . ?
Cu1 N21 2.009(4) . ?
Cu1 N13 2.062(4) . ?
Cu1 N23 2.083(4) . ?
Cu2 N16 1.974(4) . ?
Cu2 N31 2.019(4) . ?
Cu2 N33 2.045(4) . ?
Cu2 N14 2.075(4) . ?
N11 C11 1.319(6) . ?
N11 N12 1.386(6) . ?
N12 C13 1.357(6) . ?
N12 C14 1.406(6) . ?
N21 C21 1.330(6) . ?
N21 N22 1.354(6) . ?
N22 C23 1.369(6) . ?
N22 C24 1.397(6) . ?
N23 C24 1.330(6) . ?
N23 C26 1.351(5) . ?
N13 C14 1.321(6) . ?
N13 C110 1.355(5) . ?
N31 C31 1.333(7) . ?
N31 N32 1.359(5) . ?
N32 C33 1.373(6) . ?
N32 C34 1.391(6) . ?
N33 C34 1.334(5) . ?
N33 C36 1.335(5) . ?
N14 C16 1.340(6) . ?
N14 C110 1.347(6) . ?
N15 C17 1.353(6) . ?
N15 N16 1.383(5) . ?
N15 C16 1.391(6) . ?
N16 C19 1.321(7) . ?
N17 C110 1.325(5) . ?
N17 H17A 0.8800 . ?
N17 H17B 0.8800 . ?
C11 C12 1.391(8) . ?
C11 H11A 0.9500 . ?
C12 C13 1.357(8) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.368(7) . ?
C15 C16 1.395(7) . ?
C15 H15A 0.9500 . ?
C17 C18 1.359(9) . ?
C17 H17C 0.9500 . ?
C18 C19 1.357(9) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C21 C22 1.369(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.355(9) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C26 N24 1.328(8) . ?
C26 N23 1.351(5) 6 ?
C25 C24 1.384(6) 6 ?
C25 C24 1.384(6) . ?
C25 H25A 0.9500 . ?
N24 H24A 0.8800 . ?
N24 H24B 0.8800 . ?
C31 C32 1.395(8) . ?
C31 H31A 0.9500 . ?
C32 C33 1.347(7) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C36 N33 1.335(5) 6 ?
C36 N34 1.344(9) . ?
C34 C35 1.375(5) . ?
C35 C34 1.375(5) 6 ?
C35 H35A 0.9500 . ?
N34 H34A 0.8800 . ?
N34 H34B 0.8800 . ?
Cl1 O12 1.437(5) . ?
Cl1 O11 1.429(3) 6 ?
Cl1 O11 1.429(3) . ?
Cl1 O13 1.435(4) . ?
Cl2 O23 1.397(7) . ?
Cl2 O21 1.403(5) . ?
Cl2 O21 1.403(5) 6_565 ?
Cl2 O22 1.427(7) . ?
Cl3 Cl3' 0.903(8) . ?
Cl3 O31 1.355(5) . ?
Cl3 O31 1.355(5) 6 ?
Cl3 O32 1.400(10) . ?
Cl3 O33 1.455(7) . ?
O31 Cl3' 1.357(7) . ?
O33 Cl3' 1.463(9) . ?
Cl3' O31 1.357(7) 6 ?
Cl3' O32' 1.45(2) . ?
Cl4 O42 1.328(13) . ?
Cl4 O42 1.328(13) 6_565 ?
Cl4 O41 1.350(19) . ?
Cl4 O41 1.63(2) 5_666 ?
Cl4 Cl4 1.63(2) 5_666 ?
O41 Cl4 1.63(2) 5_666 ?
Cl4' O43' 1.27(4) 6_565 ?
Cl4' O43' 1.27(4) . ?
Cl4' O41' 1.372(16) . ?
Cl4' O42" 1.344(19) . ?
Cl4' O42' 1.68(7) . ?
O42' O43' 1.60(4) 6_565 ?
O42' O43' 1.60(4) . ?
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
N21 Cu1 N11 C11 -41.9(7) . . . . ?
N13 Cu1 N11 C11 -171.2(6) . . . . ?
N23 Cu1 N11 C11 72.6(7) . . . . ?
N21 Cu1 N11 N12 122.9(3) . . . . ?
N13 Cu1 N11 N12 -6.3(3) . . . . ?
N23 Cu1 N11 N12 -122.5(3) . . . . ?
C11 N11 N12 C13 1.0(6) . . . . ?
Cu1 N11 N12 C13 -169.3(4) . . . . ?
C11 N11 N12 C14 178.7(5) . . . . ?
Cu1 N11 N12 C14 8.4(6) . . . . ?
N11 Cu1 N21 C21 -36.6(6) . . . . ?
N13 Cu1 N21 C21 69.0(6) . . . . ?
N23 Cu1 N21 C21 -176.8(6) . . . . ?
N11 Cu1 N21 N22 136.5(3) . . . . ?
N13 Cu1 N21 N22 -117.9(3) . . . . ?
N23 Cu1 N21 N22 -3.7(3) . . . . ?
C21 N21 N22 C23 -0.7(5) . . . . ?
Cu1 N21 N22 C23 -176.3(3) . . . . ?
C21 N21 N22 C24 -179.9(4) . . . . ?
Cu1 N21 N22 C24 4.5(5) . . . . ?
N11 Cu1 N23 C24 -128.2(3) . . . . ?
N21 Cu1 N23 C24 2.7(3) . . . . ?
N13 Cu1 N23 C24 129.7(3) . . . . ?
N11 Cu1 N23 C26 52.6(5) . . . . ?
N21 Cu1 N23 C26 -176.5(5) . . . . ?
N13 Cu1 N23 C26 -49.6(5) . . . . ?
N11 Cu1 N13 C14 3.8(4) . . . . ?
N21 Cu1 N13 C14 -123.1(4) . . . . ?
N23 Cu1 N13 C14 140.4(3) . . . . ?
N11 Cu1 N13 C110 -177.5(4) . . . . ?
N21 Cu1 N13 C110 55.7(4) . . . . ?
N23 Cu1 N13 C110 -40.9(4) . . . . ?
N16 Cu2 N31 C31 47.0(7) . . . . ?
N33 Cu2 N31 C31 -175.1(7) . . . . ?
N14 Cu2 N31 C31 -58.3(7) . . . . ?
N16 Cu2 N31 N32 -138.2(3) . . . . ?
N33 Cu2 N31 N32 -0.3(3) . . . . ?
N14 Cu2 N31 N32 116.5(3) . . . . ?
C31 N31 N32 C33 0.4(5) . . . . ?
Cu2 N31 N32 C33 -176.4(3) . . . . ?
C31 N31 N32 C34 176.1(4) . . . . ?
Cu2 N31 N32 C34 -0.7(5) . . . . ?
N16 Cu2 N33 C34 140.3(3) . . . . ?
N31 Cu2 N33 C34 1.2(3) . . . . ?
N14 Cu2 N33 C34 -117.3(3) . . . . ?
N16 Cu2 N33 C36 -44.4(6) . . . . ?
N31 Cu2 N33 C36 176.5(5) . . . . ?
N14 Cu2 N33 C36 57.9(5) . . . . ?
N16 Cu2 N14 C16 -7.1(4) . . . . ?
N31 Cu2 N14 C16 127.0(4) . . . . ?
N33 Cu2 N14 C16 -139.1(4) . . . . ?
N16 Cu2 N14 C110 174.9(5) . . . . ?
N31 Cu2 N14 C110 -50.9(5) . . . . ?
N33 Cu2 N14 C110 43.0(5) . . . . ?
C17 N15 N16 C19 -0.3(7) . . . . ?
C16 N15 N16 C19 176.3(6) . . . . ?
C17 N15 N16 Cu2 171.8(5) . . . . ?
C16 N15 N16 Cu2 -11.7(6) . . . . ?
N31 Cu2 N16 C19 54.8(10) . . . . ?
N33 Cu2 N16 C19 -63.8(9) . . . . ?
N14 Cu2 N16 C19 176.9(9) . . . . ?
N31 Cu2 N16 N15 -112.3(4) . . . . ?
N33 Cu2 N16 N15 129.1(4) . . . . ?
N14 Cu2 N16 N15 9.7(4) . . . . ?
N12 N11 C11 C12 -0.8(7) . . . . ?
Cu1 N11 C11 C12 164.8(5) . . . . ?
N11 C11 C12 C13 0.3(8) . . . . ?
N11 N12 C13 C12 -0.9(7) . . . . ?
C14 N12 C13 C12 -178.2(6) . . . . ?
C11 C12 C13 N12 0.4(8) . . . . ?
C110 N13 C14 C15 0.1(8) . . . . ?
Cu1 N13 C14 C15 179.0(5) . . . . ?
C110 N13 C14 N12 -179.3(4) . . . . ?
Cu1 N13 C14 N12 -0.4(6) . . . . ?
C13 N12 C14 N13 171.9(6) . . . . ?
N11 N12 C14 N13 -5.3(7) . . . . ?
C13 N12 C14 C15 -7.6(10) . . . . ?
N11 N12 C14 C15 175.3(5) . . . . ?
N13 C14 C15 C16 0.6(9) . . . . ?
N12 C14 C15 C16 180.0(5) . . . . ?
C110 N14 C16 N15 -178.8(4) . . . . ?
Cu2 N14 C16 N15 2.9(6) . . . . ?
C110 N14 C16 C15 4.0(8) . . . . ?
Cu2 N14 C16 C15 -174.3(4) . . . . ?
C17 N15 C16 N14 -178.6(6) . . . . ?
N16 N15 C16 N14 5.6(7) . . . . ?
C17 N15 C16 C15 -1.4(10) . . . . ?
N16 N15 C16 C15 -177.2(6) . . . . ?
C14 C15 C16 N14 -2.7(9) . . . . ?
C14 C15 C16 N15 -179.7(5) . . . . ?
N16 N15 C17 C18 -0.8(9) . . . . ?
C16 N15 C17 C18 -176.8(7) . . . . ?
N15 C17 C18 C19 1.5(10) . . . . ?
N15 N16 C19 C18 1.3(9) . . . . ?
Cu2 N16 C19 C18 -166.6(7) . . . . ?
C17 C18 C19 N16 -1.8(11) . . . . ?
C16 N14 C110 N17 176.6(4) . . . . ?
Cu2 N14 C110 N17 -5.4(6) . . . . ?
C16 N14 C110 N13 -3.2(7) . . . . ?
Cu2 N14 C110 N13 174.7(3) . . . . ?
C14 N13 C110 N17 -178.6(4) . . . . ?
Cu1 N13 C110 N17 2.7(6) . . . . ?
C14 N13 C110 N14 1.3(7) . . . . ?
Cu1 N13 C110 N14 -177.4(3) . . . . ?
N22 N21 C21 C22 -0.3(6) . . . . ?
Cu1 N21 C21 C22 173.0(4) . . . . ?
N21 C21 C22 C23 1.2(7) . . . . ?
C21 C22 C23 N22 -1.6(6) . . . . ?
N21 N22 C23 C22 1.5(6) . . . . ?
C24 N22 C23 C22 -179.5(5) . . . . ?
C24 N23 C26 N24 -178.9(5) . . . . ?
Cu1 N23 C26 N24 0.3(8) . . . . ?
C24 N23 C26 N23 1.9(9) . . . 6 ?
Cu1 N23 C26 N23 -178.9(3) . . . 6 ?
C26 N23 C24 C25 -1.7(8) . . . . ?
Cu1 N23 C24 C25 179.0(5) . . . . ?
C26 N23 C24 N22 178.1(4) . . . . ?
Cu1 N23 C24 N22 -1.2(5) . . . . ?
C24 C25 C24 N23 1.6(10) 6 . . . ?
C24 C25 C24 N22 -178.3(4) 6 . . . ?
N21 N22 C24 N23 -2.2(6) . . . . ?
C23 N22 C24 N23 178.8(5) . . . . ?
N21 N22 C24 C25 177.6(5) . . . . ?
C23 N22 C24 C25 -1.4(8) . . . . ?
N32 N31 C31 C32 0.1(6) . . . . ?
Cu2 N31 C31 C32 175.2(4) . . . . ?
N31 C31 C32 C33 -0.6(7) . . . . ?
C31 C32 C33 N32 0.8(6) . . . . ?
N31 N32 C33 C32 -0.8(5) . . . . ?
C34 N32 C33 C32 -175.9(4) . . . . ?
C34 N33 C36 N33 4.7(10) . . . 6 ?
Cu2 N33 C36 N33 -170.5(4) . . . 6 ?
C34 N33 C36 N34 -177.7(7) . . . . ?
Cu2 N33 C36 N34 7.1(11) . . . . ?
C36 N33 C34 C35 0.9(7) . . . . ?
Cu2 N33 C34 C35 176.8(4) . . . . ?
C36 N33 C34 N32 -177.7(5) . . . . ?
Cu2 N33 C34 N32 -1.9(4) . . . . ?
C33 N32 C34 N33 176.5(4) . . . . ?
N31 N32 C34 N33 1.7(5) . . . . ?
C33 N32 C34 C35 -2.1(7) . . . . ?
N31 N32 C34 C35 -177.0(4) . . . . ?
N33 C34 C35 C34 -5.7(8) . . . 6 ?
N32 C34 C35 C34 172.8(3) . . . 6 ?
