#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/41/4314190.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_4314190
loop_
_publ_author_name
'Shutaro Osa'
'Yukinari Sunatsuki'
'Yoko Yamamoto'
'Masaaki Nakamura'
'Tomoshige Shimamoto'
'Naohide Matsumoto'
'Nazzareno Re'
_publ_contact_author_email       naohide@aster.sci.kumamoto-u.ac.jp
_publ_contact_author_fax         +81-96-342-3390
_publ_contact_author_name        'Naohide Matsumoto'
_publ_contact_author_phone       +81-96-342-3390
_publ_section_title
;
 Synthesis and Magnetic Properties of Heterometal Cyclic Tetranuclear
 Complexes [CuIILMII(hfac)]2 (MII= Zn, Cu, Ni, Co, Fe, Mn; H3L =
 1-(2-Hydroxybenzamido)-2-((2-hydroxy-3-methoxybenzylidene)amino)ethane;
 Hhfac = Hexafluoroacetylacetone)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5507
_journal_page_last               5512
_journal_paper_doi               10.1021/ic0344012
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C22.50 H17 Cl Co Cu F6 N2 O6 '
_chemical_formula_sum            'C22.5 H17 Cl Co Cu F6 N2 O6'
_chemical_formula_weight         683.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.15(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.49(1)
_cell_length_b                   10.549(8)
_cell_length_c                   15.63(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      12.8
_cell_measurement_theta_min      10.0
_cell_volume                     2707(4)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.10'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7874
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1364.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.29
_refine_diff_density_min         -4.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6208
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          5.0100
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/σ²(Fo²)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                2585
_reflns_number_total             6231
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic0344012si20030415_102107_3.cif
_cod_data_source_block           '_[CuLCo(hfac)]2CH2Cl2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2706.8(4)
_cod_original_formula_sum        'C22.50 H17 Cl Co Cu F6 N2 O6 '
_cod_database_code               4314190
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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 0.02508(4) 0.28672(7) 0.53970(5) 0.0491(2) Uani 1.00 1 d . . .
CO1 Co -0.16061(5) 0.28961(8) 0.49194(5) 0.0504(2) Uani 1.00 1 d . . .
CL1 Cl -0.136(1) 0.429(2) -0.033(2) 0.42(1) Uani 0.50 1 d P . .
CL2 Cl 0.030(3) 0.459(5) -0.022(3) 0.57(3) Uani 0.50 1 d P . .
F1 F -0.1185(7) 0.154(2) 0.7857(7) 0.317(7) Uani 1.00 1 d . . .
F2 F -0.186(1) 0.0076(9) 0.716(1) 0.258(8) Uani 1.00 1 d . . .
F3 F -0.2401(5) 0.131(1) 0.7754(6) 0.262(5) Uani 1.00 1 d . . .
F4 F -0.4345(3) 0.3902(9) 0.4374(4) 0.171(3) Uani 1.00 1 d . . .
F5 F -0.4240(4) 0.4128(8) 0.5736(4) 0.155(3) Uani 1.00 1 d . . .
F6 F -0.3731(5) 0.5452(7) 0.5099(7) 0.186(4) Uani 1.00 1 d . . .
O1 O 0.1646(2) 0.6006(4) 0.6134(3) 0.056(1) Uani 1.00 1 d . . .
O2 O -0.0483(2) 0.3815(4) 0.5797(3) 0.052(1) Uani 1.00 1 d . . .
O3 O -0.0682(2) 0.1825(4) 0.4842(3) 0.052(1) Uani 1.00 1 d . . .
O4 O -0.2163(3) 0.1260(4) 0.3950(3) 0.065(1) Uani 1.00 1 d . . .
O5 O -0.1651(3) 0.1877(5) 0.6027(3) 0.075(2) Uani 1.00 1 d . . .
O6 O -0.2680(3) 0.3640(5) 0.4883(3) 0.072(2) Uani 1.00 1 d . . .
N1 N 0.1152(3) 0.3983(5) 0.5832(3) 0.050(1) Uani 1.00 1 d . . .
N2 N 0.0919(3) 0.1870(5) 0.4896(4) 0.059(2) Uani 1.00 1 d . . .
C1 C -0.0249(4) 0.4795(6) 0.6382(4) 0.053(2) Uani 1.00 1 d . . .
C2 C -0.0775(5) 0.5195(7) 0.6839(5) 0.071(2) Uani 1.00 1 d . . .
C3 C -0.0582(5) 0.6176(8) 0.7431(5) 0.083(3) Uani 1.00 1 d . . .
C4 C 0.0132(5) 0.6861(7) 0.7588(5) 0.079(3) Uani 1.00 1 d . . .
C5 C 0.0662(4) 0.6505(6) 0.7144(4) 0.064(2) Uani 1.00 1 d . . .
C6 C 0.0489(3) 0.5456(6) 0.6537(4) 0.051(2) Uani 1.00 1 d . . .
C7 C 0.1129(4) 0.5153(6) 0.6130(4) 0.048(2) Uani 1.00 1 d . . .
C8 C 0.1801(4) 0.3694(6) 0.5453(5) 0.061(2) Uani 1.00 1 d . . .
C9 C 0.1782(4) 0.2276(7) 0.5280(5) 0.069(2) Uani 1.00 1 d . . .
C10 C 0.0677(4) 0.0999(6) 0.4289(5) 0.066(2) Uani 1.00 1 d . . .
C11 C -0.0160(4) 0.0609(6) 0.3878(4) 0.061(2) Uani 1.00 1 d . . .
C12 C -0.0349(5) -0.0258(7) 0.3144(5) 0.079(3) Uani 1.00 1 d . . .
C13 C -0.1130(6) -0.0570(8) 0.2673(6) 0.089(3) Uani 1.00 1 d . . .
C14 C -0.1769(5) -0.0086(7) 0.2895(5) 0.075(2) Uani 1.00 1 d . . .
C15 C -0.1605(4) 0.0709(6) 0.3623(4) 0.057(2) Uani 1.00 1 d . . .
C16 C -0.0789(4) 0.1053(5) 0.4137(4) 0.052(2) Uani 1.00 1 d . . .
C17 C -0.3003(4) 0.1089(8) 0.3433(6) 0.097(3) Uani 1.00 1 d . . .
C18 C -0.1928(9) 0.132(2) 0.734(1) 0.161(7) Uani 1.00 1 d . . .
C19 C -0.2143(5) 0.2047(9) 0.6433(6) 0.090(3) Uani 1.00 1 d . . .
C20 C -0.2811(5) 0.2813(9) 0.6219(6) 0.092(3) Uani 1.00 1 d . . .
C21 C -0.3054(4) 0.3515(7) 0.5426(6) 0.074(2) Uani 1.00 1 d . . .
C22 C -0.3849(6) 0.426(1) 0.5164(8) 0.108(4) Uani 1.00 1 d . . .
C23 C -0.036(6) 0.372(6) -0.005(3) 0.31(3) Uani 0.50 1 d P . .
H1 H -0.1277(5) 0.4763(7) 0.6730(5) 0.088(3) Uiso 1.00 1 c . . .
H2 H -0.0941(5) 0.6403(8) 0.7744(5) 0.104(3) Uiso 1.00 1 c . . .
H3 H 0.0256(5) 0.7563(7) 0.7993(5) 0.095(3) Uiso 1.00 1 c . . .
H4 H 0.1151(4) 0.6971(6) 0.7249(4) 0.073(2) Uiso 1.00 1 c . . .
H5 H 0.1703(4) 0.4141(6) 0.4898(5) 0.072(2) Uiso 1.00 1 c . . .
H6 H 0.2316(4) 0.3931(6) 0.5876(5) 0.072(2) Uiso 1.00 1 c . . .
H7 H 0.2047(4) 0.1842(7) 0.5837(5) 0.081(3) Uiso 1.00 1 c . . .
H8 H 0.2051(4) 0.2092(7) 0.4860(5) 0.081(3) Uiso 1.00 1 c . . .
H9 H 0.1074(4) 0.0587(6) 0.4098(5) 0.081(3) Uiso 1.00 1 c . . .
H10 H 0.0078(5) -0.0624(7) 0.2981(5) 0.096(3) Uiso 1.00 1 c . . .
H11 H -0.1242(6) -0.1139(8) 0.2173(6) 0.104(3) Uiso 1.00 1 c . . .
H12 H -0.2315(5) -0.0302(7) 0.2546(5) 0.085(3) Uiso 1.00 1 c . . .
H13 H -0.3295(4) 0.0925(8) 0.3833(6) 0.107(3) Uiso 1.00 1 c . . .
H14 H -0.3211(4) 0.1834(8) 0.3091(6) 0.107(3) Uiso 1.00 1 c . . .
H15 H -0.3064(4) 0.0392(8) 0.3029(6) 0.107(3) Uiso 1.00 1 c . . .
H16 H -0.3111(5) 0.2866(9) 0.6622(6) 0.117(4) Uiso 1.00 1 c . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Co Co 0.349 0.972
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Co1 . Cu1 . O2 . 45.21(12) yes
Co1 . Cu1 . O3 . 39.56(12) yes
O2 . Cu1 . O3 . 83.33(18) yes
Co1 . Cu1 . N1 . 139.45(16) yes
O2 . Cu1 . N1 . 97.3(2) yes
O3 . Cu1 . N1 . 174.24(19) yes
Co1 . Cu1 . N2 . 130.16(17) yes
O2 . Cu1 . N2 . 175.07(19) yes
O3 . Cu1 . N2 . 92.5(2) yes
N1 . Cu1 . N2 . 86.5(2) yes
Cu1 . Co1 . O2 . 37.75(11) yes
Cu1 . Co1 . O3 . 37.25(11) yes
O2 . Co1 . O3 . 73.79(16) yes
Cu1 . Co1 . O4 . 109.13(13) yes
O2 . Co1 . O4 . 146.52(16) yes
O3 . Co1 . O4 . 72.73(17) yes
Cu1 . Co1 . O5 . 97.71(16) yes
O2 . Co1 . O5 . 89.47(19) yes
O3 . Co1 . O5 . 91.24(19) yes
O4 . Co1 . O5 . 91.8(2) yes
Cu1 . Co1 . O6 . 155.02(14) yes
O2 . Co1 . O6 . 117.99(18) yes
O3 . Co1 . O6 . 167.67(18) yes
O4 . Co1 . O6 . 95.46(19) yes
O5 . Co1 . O6 . 85.5(2) yes
Cu1 . O2 . Co1 . 97.04(19) yes
Cu1 . O2 . C1 . 123.2(4) yes
Co1 . O2 . C1 . 139.4(4) yes
Cu1 . O3 . Co1 . 103.19(18) yes
Cu1 . O3 . C16 . 125.6(4) yes
Co1 . O3 . C16 . 120.5(4) yes
Co1 . O4 . C15 . 111.7(4) yes
Co1 . O4 . C17 . 126.5(5) yes
C15 . O4 . C17 . 117.5(5) yes
Co1 . O5 . C19 . 125.8(5) yes
Co1 . O6 . C21 . 130.0(5) yes
Cu1 . N1 . C7 . 125.6(4) yes
Cu1 . N1 . C8 . 112.6(4) yes
C7 . N1 . C8 . 116.9(5) yes
Cu1 . N2 . C9 . 110.7(4) yes
Cu1 . N2 . C10 . 126.9(5) yes
C9 . N2 . C10 . 122.4(6) yes
O2 . C1 . C2 . 118.4(6) yes
O2 . C1 . C6 . 122.7(6) yes
C2 . C1 . C6 . 118.9(6) yes
C1 . C2 . C3 . 121.5(7) yes
C1 . C2 . H1 . 119.2(8) no
C3 . C2 . H1 . 119.2(9) no
C2 . C3 . C4 . 121.1(7) yes
C2 . C3 . H2 . 119.5(1) no
C4 . C3 . H2 . 119.4(1) no
C3 . C4 . C5 . 119.1(7) yes
C3 . C4 . H3 . 120.5(9) no
C5 . C4 . H3 . 120.5(9) no
C4 . C5 . C6 . 121.3(7) yes
C4 . C5 . H4 . 119.4(8) no
C6 . C5 . H4 . 119.4(8) no
C1 . C6 . C5 . 118.1(6) yes
C1 . C6 . C7 . 126.4(6) yes
C5 . C6 . C7 . 115.5(6) yes
O1 . C7 . N1 . 123.5(6) yes
O1 . C7 . C6 . 118.7(5) yes
N1 . C7 . C6 . 117.7(5) yes
N1 . C8 . C9 . 107.5(5) yes
N1 . C8 . H5 . 110.0(7) no
C9 . C8 . H5 . 110.0(7) no
N1 . C8 . H6 . 110.0(7) no
C9 . C8 . H6 . 109.9(7) no
H5 . C8 . H6 . 109.5(9) no
N2 . C9 . C8 . 108.3(5) yes
N2 . C9 . H7 . 109.7(8) no
C8 . C9 . H7 . 109.8(8) no
N2 . C9 . H8 . 109.8(8) no
C8 . C9 . H8 . 109.8(8) no
H7 . C9 . H8 . 109.5(9) no
N2 . C10 . C11 . 124.0(6) yes
N2 . C10 . H9 . 118.0(8) no
C11 . C10 . H9 . 118.0(8) no
C10 . C11 . C12 . 117.7(7) yes
C10 . C11 . C16 . 124.2(6) yes
C12 . C11 . C16 . 118.1(7) yes
C11 . C12 . C13 . 120.7(8) yes
C11 . C12 . H10 . 119.6(9) no
C13 . C12 . H10 . 119.7(9) no
C12 . C13 . C14 . 121.9(8) yes
C12 . C13 . H11 . 119.0(1) no
C14 . C13 . H11 . 119.1(1) no
C13 . C14 . C15 . 118.9(7) yes
C13 . C14 . H12 . 120.6(9) no
C15 . C14 . H12 . 120.5(9) no
O4 . C15 . C14 . 126.7(6) yes
O4 . C15 . C16 . 112.7(5) yes
C14 . C15 . C16 . 120.6(7) yes
O3 . C16 . C11 . 123.6(6) yes
O3 . C16 . C15 . 116.8(6) yes
C11 . C16 . C15 . 119.6(6) yes
O4 . C17 . H13 . 109.5(9) no
O4 . C17 . H14 . 109.5(9) no
H13 . C17 . H14 . 109.5(1) no
O4 . C17 . H15 . 109.5(9) no
H13 . C17 . H15 . 109.5(1) no
H14 . C17 . H15 . 109.5(1) no
F1 . C18 . F2 . 98.9(12) yes
F1 . C18 . F3 . 112.9(17) yes
F2 . C18 . F3 . 103.0(18) yes
F1 . C18 . C19 . 111.5(14) yes
F2 . C18 . C19 . 107.5(16) yes
F3 . C18 . C19 . 120.2(10) yes
O5 . C19 . C18 . 113.9(8) yes
O5 . C19 . C20 . 130.1(8) yes
C18 . C19 . C20 . 115.9(8) yes
C19 . C20 . C21 . 120.7(7) yes
C19 . C20 . H16 . 119.7(1) no
C21 . C20 . H16 . 119.6(1) no
O6 . C21 . C20 . 126.8(7) yes
O6 . C21 . C22 . 114.1(8) yes
C20 . C21 . C22 . 119.2(7) yes
F4 . C22 . F5 . 106.6(9) yes
F4 . C22 . F6 . 106.4(11) yes
F5 . C22 . F6 . 107.2(10) yes
F4 . C22 . C21 . 110.7(9) yes
F5 . C22 . C21 . 113.9(9) yes
F6 . C22 . C21 . 111.6(9) yes
Cl1 . C23 . Cl2 . 119.1(39) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . Co1 . 3.072(3) yes
Cu1 . O2 . 1.895(4) yes
Cu1 . O3 . 1.910(4) yes
Cu1 . N1 . 1.896(5) yes
Cu1 . N2 . 1.927(5) yes
Co1 . O2 . 2.196(4) yes
Co1 . O3 . 2.009(4) yes
Co1 . O4 . 2.282(4) yes
Co1 . O5 . 2.062(5) yes
Co1 . O6 . 2.019(5) yes
Cl1 . C23 . 1.76(7) yes
Cl2 . C23 . 1.57(9) yes
F1 . C18 . 1.292(18) yes
F2 . C18 . 1.36(2) yes
F3 . C18 . 1.215(13) yes
F4 . C22 . 1.297(12) yes
F5 . C22 . 1.306(11) yes
F6 . C22 . 1.284(13) yes
O1 . C7 . 1.274(7) yes
O2 . C1 . 1.347(7) yes
O3 . C16 . 1.330(7) yes
O4 . C15 . 1.376(8) yes
O4 . C17 . 1.423(8) yes
O5 . C19 . 1.245(9) yes
O6 . C21 . 1.243(8) yes
N1 . C7 . 1.325(7) yes
N1 . C8 . 1.481(8) yes
N2 . C9 . 1.483(8) yes
N2 . C10 . 1.283(8) yes
C1 . C2 . 1.410(9) yes
C1 . C6 . 1.413(8) yes
C2 . C3 . 1.351(9) yes
C2 . H1 . 0.95(1) no
C3 . C4 . 1.39(1) yes
C3 . H2 . 0.95(2) no
C4 . C5 . 1.39(1) yes
C4 . H3 . 0.95(1) no
C5 . C6 . 1.421(8) yes
C5 . H4 . 0.95(1) no
C6 . C7 . 1.501(8) yes
C8 . C9 . 1.518(9) yes
C8 . H5 . 0.95(1) no
C8 . H6 . 0.95(4) no
C9 . H7 . 0.95(3) no
C9 . H8 . 0.95(2) no
C10 . C11 . 1.442(9) yes
C10 . H9 . 0.95(2) no
C11 . C12 . 1.414(9) yes
C11 . C16 . 1.379(9) yes
C12 . C13 . 1.350(11) yes
C12 . H10 . 0.95(2) no
C13 . C14 . 1.378(11) yes
C13 . H11 . 0.95(2) no
C14 . C15 . 1.362(9) yes
C14 . H12 . 0.95(4) no
C15 . C16 . 1.423(9) yes
C17 . H13 . 0.95(2) no
C17 . H14 . 0.95(2) no
C17 . H15 . 0.95(1) no
C18 . C19 . 1.536(14) yes
C19 . C20 . 1.364(11) yes
C20 . C21 . 1.38(1) yes
C20 . H16 . 0.95(2) no
C21 . C22 . 1.525(11) yes
F2 . C19 . 2.338(12) yes
C19 . C20 . 1.364(11) yes
C19 . C21 . 2.385(11) yes
O4 . H12 . 2.682(9) no
C12 . C14 . 2.385(11) yes
C14 . H12 . 0.9500(9) no
H12 . H14 . 3.029(12) no
O4 . C15 . 1.376(8) yes
O4 . H15 . 1.957(8) no
C14 . C15 . 1.362(9) yes
C14 . H15 . 2.399(12) no
C15 . H14 . 2.89(1) no
H14 . H15 . 1.5513(11) no
F4 . C22 . 1.297(12) yes
F5 . F6 . 2.085(11) yes
F5 . O6 . 3.462(7) yes
F5 . H16 . 2.39(1) no
O5 . O6 . 2.771(6) yes
O5 . H16 . 3.179(9) no
C5 . C6 . 1.421(8) yes
C15 . C16 . 1.423(9) yes
H5 . H6 . 1.5512(17) no
C8 . H6 . 0.9500(9) no
C18 . H16 . 2.566(14) no
H6 . H8 . 2.448(9) no
C10 . C16 . 2.49(1) yes
C16 . H10 . 3.25(1) no
O6 . C17 . 3.44(1) yes
F6 . C21 . 2.33(1) yes
O6 . C21 . 1.243(8) yes
C21 . H16 . 2.03(1) no
C8 . C10 . 3.58(1) yes
C10 . H8 . 2.533(9) no
C11 . C14 . 2.80(1) yes
C14 . H11 . 2.019(11) no
C20 . H16 . 0.9500(7) no
F4 . F5 . 2.087(9) yes
O2 . C7 . 3.034(7) yes
O3 . O4 . 2.554(6) yes
O3 . C14 . 3.599(8) yes
O5 . C19 . 1.245(9) yes
F5 . O6 . 3.462(7) yes
O5 . O6 . 2.771(6) yes
F6 . O6 . 2.751(8) yes
O6 . H16 . 3.168(9) no
O6 . C17 . 3.44(1) yes
O6 . C21 . 1.243(8) yes
N1 . C7 . 1.325(7) yes
N1 . H7 . 2.746(8) no
C10 . C16 . 2.49(1) yes
C11 . C16 . 1.379(9) yes
C12 . C16 . 2.40(1) yes
C13 . C16 . 2.75(1) yes
C14 . C16 . 2.420(9) yes
C15 . C16 . 1.423(9) yes
C18 . H16 . 2.566(14) no
C19 . H16 . 2.012(11) no
C18 . C20 . 2.460(14) yes
C19 . C20 . 1.364(11) yes
C20 . H16 . 0.9500(7) no
C21 . H16 . 2.03(1) no
C22 . H16 . 2.645(14) no
C20 . C21 . 1.38(1) yes
C20 . C22 . 2.507(13) yes
Cu1 . C8 . 2.820(6) yes
O1 . C8 . 2.711(8) yes
N1 . C8 . 1.481(8) yes
C8 . C10 . 3.58(1) yes
Cu1 . C9 . 2.816(7) yes
N1 . C9 . 2.420(9) yes
C9 . C10 . 2.43(1) yes
N2 . C9 . 1.483(8) yes
C10 . C12 . 2.44(1) yes
C11 . C15 . 2.42(1) yes
C15 . C16 . 1.423(9) yes
F5 . C21 . 2.376(8) yes
O5 . C21 . 2.881(9) yes
O1 . H6 . 2.579(8) no
N1 . H6 . 2.014(8) no
Cu1 . H7 . 3.165(7) no
N1 . H7 . 2.746(8) no
C10 . H7 . 2.90(1) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_site_symmetry_1
_geom_contact_atom_site_label_2
_geom_contact_site_symmetry_2
_geom_contact_distance
_geom_contact_publ_flag
Cu1 . Co1 . 3.072(3) yes
Cu1 . O1 2_566 3.560(5) yes
Cu1 . O2 . 1.895(4) yes
Cu1 . O3 . 1.910(4) yes
Cu1 . N1 . 1.896(5) yes
Cu1 . N2 . 1.927(5) yes
Cu1 . C1 . 2.863(7) yes
Cu1 . C6 . 3.208(7) yes
Cu1 . C6 2_566 3.353(6) yes
Cu1 . C7 . 2.877(6) yes
Cu1 . C7 2_566 3.451(6) yes
Cu1 . C8 . 2.820(6) yes
Cu1 . C9 . 2.816(7) yes
Cu1 . C10 . 2.886(7) yes
Cu1 . C11 . 3.264(7) yes
Cu1 . C12 2_556 3.541(8) yes
Cu1 . C16 . 2.894(6) yes
Cu1 . H5 . 3.199(7) no
Cu1 . H7 . 3.165(7) no
Co1 . O1 2_566 1.994(4) yes
Co1 . O2 . 2.196(4) yes
Co1 . O3 . 2.009(4) yes
Co1 . O4 . 2.282(4) yes
Co1 . O5 . 2.062(5) yes
Co1 . O6 . 2.019(5) yes
Co1 . C1 . 3.336(7) yes
Co1 . C7 2_566 2.926(6) yes
Co1 . C15 . 3.070(7) yes
Co1 . C16 . 2.919(7) yes
Co1 . C17 . 3.330(8) yes
Co1 . C19 . 2.968(8) yes
Co1 . C20 . 3.395(8) yes
Co1 . C21 . 2.974(7) yes
Co1 . H1 . 3.331(7) no
Co1 . H5 2_566 3.148(7) no
Co1 . H13 . 3.533(8) no
Co1 . H14 . 3.431(8) no
Cl1 . Cl2 . 2.87(5) yes
Cl1 . Cl2 2_565 2.12(6) yes
Cl1 . F2 3_455 3.52(3) yes
Cl1 . C23 . 1.76(7) yes
Cl1 . C23 2_565 3.6(1) yes
Cl1 . H8 4_454 3.240(18) no
Cl1 . H13 3_455 3.13(2) no
Cl2 . C23 . 1.57(9) yes
Cl2 . C23 2_565 1.83(8) yes
Cl2 . H13 4_554 3.32(3) no
F1 . F2 . 2.016(18) yes
F1 . F3 . 2.090(14) yes
F1 . F4 4_555 3.307(13) yes
F1 . F5 3_446 3.273(14) yes
F1 . F6 3_446 3.443(12) yes
F1 . O5 . 2.72(1) yes
F1 . C18 . 1.292(18) yes
F1 . C19 . 2.342(13) yes
F1 . C20 . 3.382(14) yes
F1 . H10 2_556 2.854(15) no
F1 . H16 . 3.544(14) no
F2 . F3 . 2.018(14) yes
F2 . F5 3_446 3.341(17) yes
F2 . O5 . 2.703(9) yes
F2 . C18 . 1.36(2) yes
F2 . C19 . 2.338(12) yes
F2 . C20 . 3.403(14) yes
F2 . H9 2_556 2.843(13) no
F2 . H10 2_556 3.25(2) no
F2 . H16 . 3.591(15) no
F2 . H16 3_446 3.024(12) no
F3 . F6 3_446 3.379(13) yes
F3 . O5 . 3.436(8) yes
F3 . C3 3_446 3.442(12) yes
F3 . C18 . 1.215(13) yes
F3 . C19 . 2.39(1) yes
F3 . C20 . 2.757(11) yes
F3 . H1 3_446 3.154(12) no
F3 . H2 3_446 2.733(12) no
F3 . H16 . 2.420(11) no
F4 . F5 . 2.087(9) yes
F4 . F5 2_466 3.191(8) yes
F4 . F6 . 2.067(11) yes
F4 . O6 . 2.755(7) yes
F4 . C20 . 3.39(1) yes
F4 . C21 . 2.325(9) yes
F4 . C22 . 1.297(12) yes
F4 . C23 4_455 3.57(6) yes
F4 . H10 3_455 3.49(1) no
F4 . H11 3_455 2.935(11) no
F5 . F6 . 2.085(11) yes
F5 . F6 2_466 3.362(9) yes
F5 . O6 . 3.462(7) yes
F5 . C20 . 2.73(1) yes
F5 . C21 . 2.376(8) yes
F5 . C22 . 1.306(11) yes
F5 . C22 2_466 3.58(1) yes
F5 . C23 4_455 3.56(4) yes
F5 . H3 3_446 3.50(1) no
F5 . H16 . 2.39(1) no
F6 . O6 . 2.751(8) yes
F6 . C20 . 3.386(11) yes
F6 . C21 . 2.33(1) yes
F6 . C22 . 1.284(13) yes
F6 . H5 2_566 3.57(1) no
F6 . H6 2_566 3.385(11) no
F6 . H16 . 3.537(11) no
O1 . O2 2_566 3.008(6) yes
O1 . O3 2_566 2.938(6) yes
O1 . O4 2_566 3.038(6) yes
O1 . O6 2_566 2.813(7) yes
O1 . N1 . 2.289(6) yes
O1 . C5 . 2.759(9) yes
O1 . C6 . 2.390(7) yes
O1 . C7 . 1.274(7) yes
O1 . C8 . 2.711(8) yes
O1 . C14 4_555 3.308(8) yes
O1 . C15 2_566 3.489(8) yes
O1 . C16 2_566 3.408(8) yes
O1 . H4 . 2.423(8) no
O1 . H5 . 2.782(8) no
O1 . H6 . 2.579(8) no
O1 . H11 4_555 3.488(11) no
O1 . H12 4_555 2.442(8) no
O1 . H14 2_566 3.444(9) no
O1 . H15 4_555 3.190(9) no
O2 . O3 . 2.529(6) yes
O2 . O5 . 2.998(6) yes
O2 . N1 . 2.847(6) yes
O2 . N1 2_566 3.346(7) yes
O2 . C1 . 1.347(7) yes
O2 . C2 . 2.368(8) yes
O2 . C6 . 2.422(7) yes
O2 . C7 . 3.034(7) yes
O2 . C7 2_566 3.031(7) yes
O2 . C8 2_566 3.596(8) yes
O2 . H1 . 2.539(8) no
O2 . H5 2_566 2.964(7) no
O3 . O4 . 2.554(6) yes
O3 . O5 . 2.910(7) yes
O3 . N2 . 2.772(7) yes
O3 . C5 2_566 3.580(8) yes
O3 . C7 2_566 3.501(7) yes
O3 . C10 . 2.928(8) yes
O3 . C10 2_556 3.273(8) yes
O3 . C11 . 2.388(8) yes
O3 . C11 2_556 3.276(7) yes
O3 . C12 2_556 3.462(9) yes
O3 . C14 . 3.599(8) yes
O3 . C15 . 2.346(7) yes
O3 . C16 . 1.330(7) yes
O3 . H4 2_566 3.335(8) no
O3 . H9 2_556 3.235(8) no
O3 . H10 2_556 3.438(9) no
O4 . O5 . 3.124(7) yes
O4 . O6 . 3.187(7) yes
O4 . C14 . 2.447(9) yes
O4 . C15 . 1.376(8) yes
O4 . C16 . 2.330(8) yes
O4 . C17 . 1.423(8) yes
O4 . H4 2_566 3.524(9) no
O4 . H7 2_556 3.289(8) no
O4 . H9 2_556 3.567(8) no
O4 . H12 . 2.682(9) no
O4 . H13 . 1.957(9) no
O4 . H14 . 1.957(8) no
O4 . H15 . 1.957(8) no
O5 . O6 . 2.771(6) yes
O5 . C10 2_556 3.596(8) yes
O5 . C18 . 2.337(14) yes
O5 . C19 . 1.245(9) yes
O5 . C20 . 2.366(9) yes
O5 . C21 . 2.881(9) yes
O5 . H1 . 3.226(9) no
O5 . H9 2_556 2.819(8) no
O5 . H10 2_556 2.96(1) no
O5 . H16 . 3.179(9) no
O6 . C8 2_566 3.333(8) yes
O6 . C17 . 3.44(1) yes
O6 . C19 . 2.83(1) yes
O6 . C20 . 2.346(9) yes
O6 . C21 . 1.243(8) yes
O6 . C22 . 2.33(1) yes
O6 . H1 . 3.298(9) no
O6 . H5 2_566 2.848(8) no
O6 . H6 2_566 2.982(8) no
O6 . H11 3_455 3.12(1) no
O6 . H13 . 3.292(9) no
O6 . H14 . 3.25(1) no
O6 . H16 . 3.168(9) no
N1 . N2 . 2.620(7) yes
N1 . C1 . 2.988(8) yes
N1 . C1 2_566 3.517(8) yes
N1 . C6 . 2.419(8) yes
N1 . C7 . 1.325(7) yes
N1 . C8 . 1.481(8) yes
N1 . C9 . 2.420(9) yes
N1 . H5 . 2.015(8) no
N1 . H6 . 2.014(8) no
N1 . H7 . 2.746(8) no
N1 . H8 . 3.226(9) no
N1 . H12 4_555 3.369(9) no
N1 . H14 4_555 3.43(1) no
N1 . H15 4_555 3.30(1) no
N2 . C8 . 2.432(8) yes
N2 . C9 . 1.483(8) yes
N2 . C10 . 1.283(8) yes
N2 . C11 . 2.407(8) yes
N2 . C15 2_556 3.504(8) yes
N2 . C16 . 2.937(8) yes
N2 . C16 2_556 3.475(8) yes
N2 . H5 . 2.761(8) no
N2 . H6 . 3.236(8) no
N2 . H7 . 2.013(8) no
N2 . H8 . 2.013(8) no
N2 . H9 . 1.922(8) no
