#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:28:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179112 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/74/4307420.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_4307420
loop_
_publ_author_name
'Sacramento Ferrer'
'Elena Aznar'
'Francesc Lloret'
'Alfonso Castiñeiras'
'Malva Liu-González'
'Joaquín Borrás'
_publ_section_title
;
One-Dimensional Metal-Organic Framework with Unprecedented Heptanuclear
Copper Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              372
_journal_page_last               374
_journal_paper_doi               10.1021/ic0619106
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C32 H65 Cl4 Cu7 N36 O24'
_chemical_formula_weight         1924.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.961(4)
_cell_length_b                   13.884(4)
_cell_length_c                   27.976(6)
_cell_measurement_reflns_used    3152
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.50
_cell_measurement_theta_min      0.88
_cell_volume                     6200(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 14
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD2000'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'graded mirror'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21518
_diffrn_reflns_theta_full        89.37
_diffrn_reflns_theta_max         67.37
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    5.142
_exptl_absorpt_correction_T_max  0.8610
_exptl_absorpt_correction_T_min  0.4580
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.887
_refine_diff_density_min         -2.699
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0975P)²+26.2090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                2381
_reflns_number_total             2854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0619106si20061006_094744.cif
_cod_data_source_block           05acsf01
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_database_code               4307420
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'
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 0.0000 -0.16557(8) -0.04001(5) 0.0489(4) Uani 1 2 d S . .
Cu2 Cu 0.10349(5) -0.08246(6) 0.05337(3) 0.0420(3) Uani 1 1 d . . .
Cu3 Cu 0.0000 0.03080(16) 0.2500 0.0635(6) Uani 1 4 d S . .
Cl1 Cl 0.0000 -0.34328(16) 0.00118(12) 0.0674(7) Uani 1 2 d S . .
Cl2 Cl -0.1156(3) 0.1420(3) 0.2500 0.1094(11) Uani 1 2 d S . .
O1 O 0.0000 -0.0842(3) 0.0172(2) 0.0430(12) Uani 1 2 d S . .
H1 H 0.0000 -0.0001 0.0000 0.052 Uiso 1 4 d SR . .
O2 O 0.0978(3) -0.2350(3) 0.0880(2) 0.0609(13) Uani 1 1 d . . .
H2A H 0.1030 -0.2428 0.1215 0.073 Uiso 1 1 d R . .
H2B H 0.0332 -0.2294 0.0811 0.073 Uiso 1 1 d R . .
O3 O 0.0598(8) -0.1089(8) 0.2500 0.114(3) Uani 1 2 d S . .
O17 O 0.2127(3) -0.0531(4) 0.08606(17) 0.0584(11) Uani 1 1 d . . .
N11 N 0.0000 0.0180(5) 0.1800(2) 0.0479(16) Uani 1 2 d S . .
N12 N 0.0448(3) -0.0274(3) 0.10729(18) 0.0446(11) Uani 1 1 d . . .
N14 N 0.1480(4) 0.0066(5) 0.1637(3) 0.0701(16) Uani 1 1 d . . .
N19 N 0.3071(3) -0.1098(4) 0.0173(3) 0.0676(16) Uani 1 1 d . . .
N21 N 0.1630(3) -0.1236(3) -0.0030(2) 0.0465(11) Uani 1 1 d . . .
N22 N 0.2569(5) -0.1732(4) -0.0569(2) 0.0745(18) Uani 1 1 d . . .
N24 N 0.1189(4) -0.1586(3) -0.0425(2) 0.0530(13) Uani 1 1 d . . .
N25 N 0.1562(7) -0.2301(5) -0.1163(3) 0.102(3) Uani 1 1 d . . .
H25 H 0.1943 -0.2492 -0.1347 0.122 Uiso 1 1 d R . .
N27 N 0.0000 -0.2248(5) -0.1065(2) 0.0374(13) Uani 1 2 d S . .
N28 N -0.0407(5) -0.3045(8) -0.1750(4) 0.113(3) Uani 1 1 d . . .
C13 C 0.0671(4) -0.0004(5) 0.1520(2) 0.0487(13) Uani 1 1 d . . .
C15 C 0.2110(6) -0.0110(8) 0.1319(4) 0.091(2) Uani 1 1 d . . .
C16 C 0.2935(7) 0.0154(9) 0.1509(4) 0.112(3) Uani 1 1 d . . .
H16A H 0.2953 0.0837 0.1561 0.168 Uiso 1 1 d R . .
H16B H 0.3385 -0.0030 0.1300 0.168 Uiso 1 1 d R . .
H16C H 0.2994 -0.0175 0.1809 0.168 Uiso 1 1 d R . .
C17 C 0.2966(6) -0.0687(7) 0.0678(4) 0.086(2) Uani 1 1 d . . .
C18 C 0.3714(6) -0.0393(8) 0.0969(4) 0.102(3) Uani 1 1 d . . .
H18A H 0.4152 -0.0188 0.0757 0.153 Uiso 1 1 d R . .
H18B H 0.3907 -0.0925 0.1158 0.153 Uiso 1 1 d R . .
H18C H 0.3561 0.0131 0.1176 0.153 Uiso 1 1 d R . .
C20 C 0.2452(4) -0.1347(4) -0.0127(3) 0.0544(16) Uani 1 1 d . . .
C23 C 0.1799(6) -0.1870(5) -0.0730(2) 0.066(2) Uani 1 1 d . . .
C26 C -0.0558(7) -0.2496(7) -0.1294(4) 0.095(3) Uani 1 1 d . . .
O4 O 0.0700(10) -0.2391(10) 0.1795(4) 0.217(5) Uani 1 1 d . . .
O5 O 0.2851(18) -0.101(2) 0.2500 0.291(12) Uani 1 2 d S . .
O6 O 0.2378(9) -0.2079(10) 0.1784(5) 0.198(5) Uani 1 1 d . . .
O7 O 0.0000 -0.4351(14) 0.1822(9) 0.208(9) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
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
N24 Cu1 N24 172.8(3) 11 . y
N24 Cu1 O1 90.06(17) 11 . y
N24 Cu1 O1 90.06(17) . . y
N24 Cu1 N27 89.23(18) 11 . y
N24 Cu1 N27 89.23(18) . . y
O1 Cu1 N27 168.6(2) . . y
N27 Cu1 N27 0.0(3) 11 . y
N24 Cu1 Cl1 93.56(15) 11 . y
N24 Cu1 Cl1 93.56(15) . . y
O1 Cu1 Cl1 100.18(17) . . y
N27 Cu1 Cl1 91.2(2) 11 . y
N27 Cu1 Cl1 91.2(2) . . y
N24 Cu1 Cu2 120.75(18) 11 . ?
N24 Cu1 Cu2 60.79(17) . . ?
O1 Cu1 Cu2 31.94(5) . . ?
N27 Cu1 Cu2 149.96(2) 11 . ?
N27 Cu1 Cu2 149.96(2) . . ?
Cl1 Cu1 Cu2 88.96(7) . . ?
N24 Cu1 Cu2 60.79(17) 11 11 ?
N24 Cu1 Cu2 120.75(18) . 11 ?
O1 Cu1 Cu2 31.94(5) . 11 ?
N27 Cu1 Cu2 149.96(2) 11 11 ?
N27 Cu1 Cu2 149.96(2) . 11 ?
Cl1 Cu1 Cu2 88.96(7) . 11 ?
Cu2 Cu1 Cu2 60.09(4) . 11 ?
N21 Cu2 N12 173.9(2) . . y
N21 Cu2 O1 89.4(2) . . y
N12 Cu2 O1 89.9(2) . . y
N21 Cu2 O17 90.3(2) . . y
N12 Cu2 O17 89.1(2) . . y
O1 Cu2 O17 168.4(2) . . y
N21 Cu2 O2 95.16(18) . . y
N12 Cu2 O2 90.93(19) . . y
O1 Cu2 O2 99.95(19) . . y
O17 Cu2 O2 91.6(2) . . y
N21 Cu2 Cu1 59.66(17) . . ?
N12 Cu2 Cu1 120.92(16) . . ?
O1 Cu2 Cu1 32.37(15) . . ?
O17 Cu2 Cu1 149.91(15) . . ?
O2 Cu2 Cu1 89.54(15) . . ?
N21 Cu2 Cu2 119.50(17) . 11 ?
N12 Cu2 Cu2 61.03(16) . 11 ?
O1 Cu2 Cu2 31.47(15) . 11 ?
O17 Cu2 Cu2 150.13(14) . 11 ?
O2 Cu2 Cu2 87.77(12) . 11 ?
Cu1 Cu2 Cu2 59.96(2) . 11 ?
N11 Cu3 N11 169.6(5) . 10_556 y
N11 Cu3 O3 85.3(2) . . y
N11 Cu3 O3 85.3(2) 10_556 . y
N11 Cu3 O3 85.3(2) . 11 y
N11 Cu3 O3 85.3(2) 10_556 11 y
O3 Cu3 O3 52.4(7) . 11 y
N11 Cu3 Cl2 93.33(15) . 11 y
N11 Cu3 Cl2 93.33(15) 10_556 11 y
O3 Cu3 Cl2 103.7(4) . 11 y
O3 Cu3 Cl2 156.1(4) 11 11 y
N11 Cu3 Cl2 93.33(15) . . y
N11 Cu3 Cl2 93.33(15) 10_556 . y
O3 Cu3 Cl2 156.1(4) . . y
O3 Cu3 Cl2 103.7(4) 11 . y
Cl2 Cu3 Cl2 100.2(2) 11 . y
Cu2 O1 Cu2 117.1(3) . 11 y
Cu2 O1 Cu1 115.69(16) . . y
Cu2 O1 Cu1 115.69(16) 11 . y
Cu2 O1 H1 100.9 . . ?
Cu2 O1 H1 100.9 11 . ?
Cu1 O1 H1 102.7 . . ?
Cu2 O2 H2A 120.8 . . ?
Cu2 O2 H2B 84.0 . . ?
H2A O2 H2B 105.9 . . ?
C15 O17 C17 113.6(7) . . ?
C15 O17 Cu2 118.8(5) . . ?
C17 O17 Cu2 127.6(5) . . ?
C13 N11 C13 104.8(7) 11 . ?
C13 N11 Cu3 126.5(4) 11 . ?
C13 N11 Cu3 126.5(4) . . ?
C13 N12 N12 105.2(4) . 11 ?
C13 N12 Cu2 134.7(5) . . ?
N12 N12 Cu2 118.97(16) 11 . ?
C13 N14 C15 122.6(8) . . ?
C20 N19 C17 126.3(6) . . ?
C20 N21 N24 106.9(6) . . ?
C20 N21 Cu2 132.6(5) . . ?
N24 N21 Cu2 120.2(4) . . ?
C23 N22 C20 103.8(6) . . ?
C23 N24 N21 103.7(6) . . ?
C23 N24 Cu1 136.7(6) . . ?
N21 N24 Cu1 119.4(4) . . ?
C23 N25 C26 121.2(8) . 11 ?
C23 N25 H25 118.0 . . ?
C26 N25 H25 120.7 11 . ?
C26 N27 C26 101.6(13) . 11 ?
C26 N27 Cu1 129.1(6) . . ?
C26 N27 Cu1 129.1(6) 11 . ?
N28 N28 C26 99.2(5) 11 . ?
N14 C13 N11 127.6(6) . . ?
N14 C13 N12 120.0(6) . . ?
N11 C13 N12 112.4(6) . . ?
N14 C15 O17 133.0(8) . . ?
N14 C15 C16 112.4(9) . . ?
O17 C15 C16 114.5(9) . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 112.7 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 106.6 . . ?
H16A C16 H16C 109.4 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H18C 113.9 . . ?
H16A C16 H18C 96.1 . . ?
H16B C16 H18C 14.5 . . ?
H16C C16 H18C 120.9 . . ?
O17 C17 N19 118.7(7) . . ?
O17 C17 C18 120.2(9) . . ?
N19 C17 C18 121.0(8) . . ?
C17 C18 H16B 100.9 . . ?
C17 C18 H18A 108.9 . . ?
H16B C18 H18A 133.2 . . ?
C17 C18 H18B 110.2 . . ?
H16B C18 H18B 92.4 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.3 . . ?
H16B C18 H18C 24.4 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N22 C20 N21 111.1(7) . . ?
N22 C20 N19 124.7(6) . . ?
N21 C20 N19 124.2(6) . . ?
N22 C23 N24 114.4(7) . . ?
N22 C23 N25 127.2(8) . . ?
N24 C23 N25 118.3(9) . . ?
N27 C26 N28 120.0(10) . . ?
N27 C26 N25 125.0(9) . 11 ?
N28 C26 N25 115.0(7) . 11 ?
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 N24 1.902(7) 11 y
Cu1 N24 1.902(7) . y
Cu1 O1 1.960(6) . y
Cu1 N27 2.034(6) . y
Cu1 Cl1 2.723(3) . y
Cu1 Cu2 3.2994(14) . y
Cu1 Cu2 3.2994(14) 11 y
Cu2 N21 1.928(5) . y
Cu2 N12 1.933(5) . y
Cu2 O1 1.937(3) . y
Cu2 O17 2.010(5) . y
Cu2 O2 2.330(5) . y
Cu2 Cu2 3.3037(19) 11 y
Cu3 N11 1.966(7) . y
Cu3 N11 1.966(7) 10_556 y
Cu3 O3 2.161(11) . y
Cu3 O3 2.161(11) 11 y
Cu3 Cl2 2.405(4) 11 y
Cu3 Cl2 2.405(4) . y
O1 Cu2 1.937(3) 11 y
O1 H1 1.2629 . y
O2 H2A 0.9482 . ?
O2 H2B 1.0524 . ?
O17 C15 1.410(12) . ?
O17 C17 1.450(11) . ?
N11 C13 1.351(8) 11 ?
N11 C13 1.351(8) . ?
N12 C13 1.353(8) . ?
N12 N12 1.431(10) 11 ?
N14 C13 1.336(9) . ?
N14 C15 1.364(12) . ?
N19 C20 1.340(11) . ?
N19 C17 1.534(13) . ?
N21 C20 1.349(8) . ?
N21 N24 1.398(8) . ?
N22 C23 1.321(12) . ?
N22 C20 1.361(10) . ?
N24 C23 1.352(10) . ?
N25 C23 1.404(11) . ?
N25 C26 1.667(15) 11 ?
N25 H25 0.8385 . ?
N27 C26 1.149(11) . ?
N27 C26 1.149(11) 11 ?
N28 N28 1.300(17) 11 ?
N28 C26 1.506(14) . ?
C15 C16 1.467(14) . ?
C16 H16A 0.9601 . ?
C16 H16B 0.9598 . ?
C16 H16C 0.9601 . ?
C17 C18 1.501(14) . ?
C18 H18A 0.9599 . ?
C18 H18B 0.9601 . ?
C18 H18C 0.9600 . ?
C26 N25 1.667(15) 11 ?
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
O1 H1 O1 1.26 1.27 2.528(9) 179.8 9
O2 H2A O4 0.95 1.70 2.597(13) 155.6 .
O2 H2B O2 1.05 2.10 3.122(10) 163.0 11
N25 H25 O6 0.84 1.74 2.574(14) 172.1 13_545
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
N24 Cu1 Cu2 N21 -171.9(2) 11 . . . ?
N24 Cu1 Cu2 N21 -0.1(2) . . . . ?
O1 Cu1 Cu2 N21 -154.2(3) . . . . ?
N27 Cu1 Cu2 N21 4.0(4) 11 . . . ?
N27 Cu1 Cu2 N21 4.0(4) . . . . ?
Cl1 Cu1 Cu2 N21 94.54(16) . . . . ?
Cu2 Cu1 Cu2 N21 -176.06(16) 11 . . . ?
N24 Cu1 Cu2 N12 1.0(3) 11 . . . ?
N24 Cu1 Cu2 N12 172.8(2) . . . . ?
O1 Cu1 Cu2 N12 18.8(3) . . . . ?
N27 Cu1 Cu2 N12 176.9(4) 11 . . . ?
N27 Cu1 Cu2 N12 176.9(4) . . . . ?
Cl1 Cu1 Cu2 N12 -92.52(17) . . . . ?
Cu2 Cu1 Cu2 N12 -3.12(17) 11 . . . ?
N24 Cu1 Cu2 O1 -17.8(3) 11 . . . ?
N24 Cu1 Cu2 O1 154.0(3) . . . . ?
N27 Cu1 Cu2 O1 158.1(5) 11 . . . ?
N27 Cu1 Cu2 O1 158.1(5) . . . . ?
Cl1 Cu1 Cu2 O1 -111.3(3) . . . . ?
Cu2 Cu1 Cu2 O1 -21.9(3) 11 . . . ?
N24 Cu1 Cu2 O17 -175.7(3) 11 . . . ?
N24 Cu1 Cu2 O17 -3.9(3) . . . . ?
O1 Cu1 Cu2 O17 -157.9(4) . . . . ?
N27 Cu1 Cu2 O17 0.2(5) 11 . . . ?
N27 Cu1 Cu2 O17 0.2(5) . . . . ?
Cl1 Cu1 Cu2 O17 90.8(3) . . . . ?
Cu2 Cu1 Cu2 O17 -179.8(3) 11 . . . ?
N24 Cu1 Cu2 O2 91.8(2) 11 . . . ?
N24 Cu1 Cu2 O2 -96.4(2) . . . . ?
O1 Cu1 Cu2 O2 109.6(3) . . . . ?
N27 Cu1 Cu2 O2 -92.3(4) 11 . . . ?
N27 Cu1 Cu2 O2 -92.3(4) . . . . ?
Cl1 Cu1 Cu2 O2 -1.71(12) . . . . ?
Cu2 Cu1 Cu2 O2 87.69(11) 11 . . . ?
N24 Cu1 Cu2 Cu2 4.12(18) 11 . . 11 ?
N24 Cu1 Cu2 Cu2 175.94(17) . . . 11 ?
O1 Cu1 Cu2 Cu2 21.9(3) . . . 11 ?
N27 Cu1 Cu2 Cu2 -180.0(4) 11 . . 11 ?
N27 Cu1 Cu2 Cu2 -180.0(4) . . . 11 ?
Cl1 Cu1 Cu2 Cu2 -89.40(4) . . . 11 ?
N21 Cu2 O1 Cu2 163.9(3) . . . 11 ?
N12 Cu2 O1 Cu2 -22.2(3) . . . 11 ?
O17 Cu2 O1 Cu2 -107.6(10) . . . 11 ?
O2 Cu2 O1 Cu2 68.8(3) . . . 11 ?
Cu1 Cu2 O1 Cu2 141.8(4) . . . 11 ?
N21 Cu2 O1 Cu1 22.1(3) . . . . ?
N12 Cu2 O1 Cu1 -164.0(3) . . . . ?
O17 Cu2 O1 Cu1 110.6(10) . . . . ?
O2 Cu2 O1 Cu1 -73.0(3) . . . . ?
Cu2 Cu2 O1 Cu1 -141.8(4) 11 . . . ?
N24 Cu1 O1 Cu2 164.8(3) 11 . . . ?
N24 Cu1 O1 Cu2 -22.5(3) . . . . ?
N27 Cu1 O1 Cu2 -108.8(2) 11 . . . ?
N27 Cu1 O1 Cu2 -108.8(2) . . . . ?
Cl1 Cu1 O1 Cu2 71.2(2) . . . . ?
Cu2 Cu1 O1 Cu2 142.3(4) 11 . . . ?
N24 Cu1 O1 Cu2 22.5(3) 11 . . 11 ?
N24 Cu1 O1 Cu2 -164.8(3) . . . 11 ?
N27 Cu1 O1 Cu2 108.8(2) 11 . . 11 ?
N27 Cu1 O1 Cu2 108.8(2) . . . 11 ?
Cl1 Cu1 O1 Cu2 -71.2(2) . . . 11 ?
Cu2 Cu1 O1 Cu2 -142.3(4) . . . 11 ?
N21 Cu2 O17 C15 175.9(6) . . . . ?
N12 Cu2 O17 C15 2.0(6) . . . . ?
O1 Cu2 O17 C15 87.4(12) . . . . ?
O2 Cu2 O17 C15 -89.0(6) . . . . ?
Cu1 Cu2 O17 C15 179.1(5) . . . . ?
Cu2 Cu2 O17 C15 -0.6(7) 11 . . . ?
N21 Cu2 O17 C17 -3.0(6) . . . . ?
N12 Cu2 O17 C17 -176.9(6) . . . . ?
O1 Cu2 O17 C17 -91.4(12) . . . . ?
O2 Cu2 O17 C17 92.2(6) . . . . ?
Cu1 Cu2 O17 C17 0.3(8) . . . . ?
Cu2 Cu2 O17 C17 -179.4(5) 11 . . . ?
N11 Cu3 N11 C13 80.3(6) 10_556 . . 11 ?
O3 Cu3 N11 C13 106.6(7) . . . 11 ?
O3 Cu3 N11 C13 54.0(7) 11 . . 11 ?
Cl2 Cu3 N11 C13 -149.9(6) 11 . . 11 ?
Cl2 Cu3 N11 C13 -49.5(7) . . . 11 ?
N11 Cu3 N11 C13 -80.3(7) 10_556 . . . ?
O3 Cu3 N11 C13 -54.0(7) . . . . ?
O3 Cu3 N11 C13 -106.6(7) 11 . . . ?
Cl2 Cu3 N11 C13 49.5(7) 11 . . . ?
Cl2 Cu3 N11 C13 149.9(6) . . . . ?
N21 Cu2 N12 C13 -97(2) . . . . ?
O1 Cu2 N12 C13 179.0(6) . . . . ?
O17 Cu2 N12 C13 -12.5(6) . . . . ?
O2 Cu2 N12 C13 79.1(6) . . . . ?
Cu1 Cu2 N12 C13 169.1(5) . . . . ?
Cu2 Cu2 N12 C13 166.0(6) 11 . . . ?
N21 Cu2 N12 N12 97(2) . . . 11 ?
O1 Cu2 N12 N12 13.01(16) . . . 11 ?
O17 Cu2 N12 N12 -178.56(16) . . . 11 ?
O2 Cu2 N12 N12 -86.93(16) . . . 11 ?
Cu1 Cu2 N12 N12 3.08(17) . . . 11 ?
Cu2 Cu2 N12 N12 0.0 11 . . 11 ?
N12 Cu2 N21 C20 90(2) . . . . ?
O1 Cu2 N21 C20 173.5(6) . . . . ?
O17 Cu2 N21 C20 5.1(6) . . . . ?
O2 Cu2 N21 C20 -86.6(6) . . . . ?
Cu1 Cu2 N21 C20 -173.0(6) . . . . ?
Cu2 Cu2 N21 C20 -177.0(5) 11 . . . ?
N12 Cu2 N21 N24 -97(2) . . . . ?
O1 Cu2 N21 N24 -13.3(4) . . . . ?
O17 Cu2 N21 N24 178.3(4) . . . . ?
O2 Cu2 N21 N24 86.6(4) . . . . ?
Cu1 Cu2 N21 N24 0.2(3) . . . . ?
Cu2 Cu2 N21 N24 -3.8(4) 11 . . . ?
C20 N21 N24 C23 -0.6(6) . . . . ?
Cu2 N21 N24 C23 -175.4(4) . . . . ?
C20 N21 N24 Cu1 174.5(4) . . . . ?
Cu2 N21 N24 Cu1 -0.3(5) . . . . ?
N24 Cu1 N24 C23 -82(3) 11 . . . ?
O1 Cu1 N24 C23 -173.4(6) . . . . ?
N27 Cu1 N24 C23 -4.8(6) 11 . . . ?
N27 Cu1 N24 C23 -4.8(6) . . . . ?
Cl1 Cu1 N24 C23 86.4(6) . . . . ?
Cu2 Cu1 N24 C23 173.2(7) . . . . ?
Cu2 Cu1 N24 C23 177.3(5) 11 . . . ?
N24 Cu1 N24 N21 104(3) 11 . . . ?
O1 Cu1 N24 N21 13.5(4) . . . . ?
N27 Cu1 N24 N21 -177.8(4) 11 . . . ?
N27 Cu1 N24 N21 -177.8(4) . . . . ?
Cl1 Cu1 N24 N21 -86.7(4) . . . . ?
Cu2 Cu1 N24 N21 0.2(3) . . . . ?
Cu2 Cu1 N24 N21 4.2(5) 11 . . . ?
N24 Cu1 N27 C26 -7.2(9) 11 . . . ?
N24 Cu1 N27 C26 179.9(9) . . . . ?
O1 Cu1 N27 C26 -93.6(9) . . . . ?
N27 Cu1 N27 C26 0(63) 11 . . . ?
Cl1 Cu1 N27 C26 86.4(9) . . . . ?
Cu2 Cu1 N27 C26 176.4(7) . . . . ?
Cu2 Cu1 N27 C26 -3.6(12) 11 . . . ?
N24 Cu1 N27 C26 -179.9(9) 11 . . 11 ?
N24 Cu1 N27 C26 7.2(9) . . . 11 ?
O1 Cu1 N27 C26 93.6(9) . . . 11 ?
N27 Cu1 N27 C26 0(12) 11 . . 11 ?
Cl1 Cu1 N27 C26 -86.4(9) . . . 11 ?
Cu2 Cu1 N27 C26 3.6(12) . . . 11 ?
Cu2 Cu1 N27 C26 -176.4(7) 11 . . 11 ?
C15 N14 C13 N11 -177.9(8) . . . . ?
C15 N14 C13 N12 1.1(12) . . . . ?
C13 N11 C13 N14 -179.5(5) 11 . . . ?
Cu3 N11 C13 N14 -15.5(11) . . . . ?
C13 N11 C13 N12 1.5(10) 11 . . . ?
Cu3 N11 C13 N12 165.4(5) . . . . ?
N12 N12 C13 N14 179.9(5) 11 . . . ?
Cu2 N12 C13 N14 12.6(10) . . . . ?
N12 N12 C13 N11 -0.9(6) 11 . . . ?
Cu2 N12 C13 N11 -168.3(5) . . . . ?
C13 N14 C15 O17 -12.2(16) . . . . ?
C13 N14 C15 C16 171.3(8) . . . . ?
C17 O17 C15 N14 -172.2(10) . . . . ?
Cu2 O17 C15 N14 8.7(14) . . . . ?
C17 O17 C15 C16 4.2(12) . . . . ?
Cu2 O17 C15 C16 -174.8(7) . . . . ?
C15 O17 C17 N19 -177.3(7) . . . . ?
Cu2 O17 C17 N19 1.6(10) . . . . ?
C15 O17 C17 C18 -0.8(12) . . . . ?
Cu2 O17 C17 C18 178.1(7) . . . . ?
C20 N19 C17 O17 -0.7(11) . . . . ?
C20 N19 C17 C18 -177.1(8) . . . . ?
C23 N22 C20 N21 -1.4(7) . . . . ?
C23 N22 C20 N19 179.3(6) . . . . ?
N24 N21 C20 N22 1.3(7) . . . . ?
Cu2 N21 C20 N22 175.1(4) . . . . ?
N24 N21 C20 N19 -179.5(5) . . . . ?
Cu2 N21 C20 N19 -5.6(9) . . . . ?
C17 N19 C20 N22 -178.4(6) . . . . ?
C17 N19 C20 N21 2.5(10) . . . . ?
C20 N22 C23 N24 1.1(7) . . . . ?
C20 N22 C23 N25 -176.4(7) . . . . ?
N21 N24 C23 N22 -0.3(7) . . . . ?
Cu1 N24 C23 N22 -174.1(5) . . . . ?
N21 N24 C23 N25 177.4(6) . . . . ?
Cu1 N24 C23 N25 3.6(10) . . . . ?
C26 N25 C23 N22 175.3(7) 11 . . . ?
C26 N25 C23 N24 -2.1(10) 11 . . . ?
C26 N27 C26 N28 2.9(16) 11 . . . ?
Cu1 N27 C26 N28 -171.4(7) . . . . ?
C26 N27 C26 N25 -177.3(4) 11 . . 11 ?
Cu1 N27 C26 N25 8.4(15) . . . 11 ?
N28 N28 C26 N27 -1.9(10) 11 . . . ?
N28 N28 C26 N25 178.3(6) 11 . . 11 ?
