#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:23:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179058 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/20/4302067.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_4302067
loop_
_publ_author_name
'Christer B. Aakeröy'
'Benjamin M. T. Scott'
'Michelle M. Smith'
'Joaquin F. Urbina'
'John Desper'
_publ_section_title
;
Establishing Amide...Amide Reliability and Synthon Transferability in
the Supramolecular Assembly of Metal-Containing One-Dimensional
Architectures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4052
_journal_page_last               4061
_journal_paper_doi               10.1021/ic801992t
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
;
(C17 H15 N3 O)2 Cu2 (C7 H4 O2 F)4 (C2 H3 N)4
;
_chemical_formula_sum            'C70 H58 Cu2 F4 N10 O10'
_chemical_formula_weight         1402.34
_chemical_name_systematic
;
528 3-[(2-phenylimidazol-1-yl)methyl]benzamide, Cu2(2-FC6H4COO)4 (CH3CN)2
;
_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                99.042(8)
_cell_angle_beta                 91.419(6)
_cell_angle_gamma                116.183(7)
_cell_formula_units_Z            1
_cell_length_a                   10.9819(16)
_cell_length_b                   11.2072(15)
_cell_length_c                   14.926(2)
_cell_measurement_reflns_used    2587
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.35
_cell_volume                     1618.8(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12440
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0647
_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)+(0.1100P)²+0.4000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1927
_reflns_number_gt                5544
_reflns_number_total             7276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801992t_si_002_08.cif
_cod_data_source_block           4a
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4302067
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.09789(4) 0.48128(3) 0.45640(3) 0.02037(15) Uani 1 1 d . . .
N1S N -0.1083(5) 0.3207(5) 0.0371(4) 0.0659(13) Uani 1 1 d . . .
C1S C -0.0274(5) 0.3589(4) 0.0959(4) 0.0476(11) Uani 1 1 d . . .
C2S C 0.0748(6) 0.4053(5) 0.1736(4) 0.0637(15) Uani 1 1 d . . .
H2A H 0.0341 0.4176 0.2298 0.096 Uiso 1 1 calc R . .
H2B H 0.1508 0.4917 0.1675 0.096 Uiso 1 1 calc R . .
H2C H 0.1084 0.3380 0.1759 0.096 Uiso 1 1 calc R . .
N2S N 0.4818(8) 0.6389(5) 0.0950(4) 0.092(2) Uani 1 1 d . . .
C3S C 0.3900(8) 0.5599(6) 0.0428(4) 0.0690(16) Uani 1 1 d . . .
C4S C 0.2789(6) 0.4575(6) -0.0251(5) 0.0719(16) Uani 1 1 d . . .
H4A H 0.3153 0.4459 -0.0834 0.108 Uiso 1 1 calc R . .
H4B H 0.2085 0.4873 -0.0334 0.108 Uiso 1 1 calc R . .
H4C H 0.2389 0.3711 -0.0037 0.108 Uiso 1 1 calc R . .
N11 N 0.2662(3) 0.4787(2) 0.38649(19) 0.0220(6) Uani 1 1 d . . .
C12 C 0.3352(3) 0.4073(3) 0.3858(2) 0.0216(7) Uani 1 1 d . . .
N13 N 0.4465(3) 0.4592(3) 0.3394(2) 0.0250(6) Uani 1 1 d . . .
C14 C 0.4458(4) 0.5673(3) 0.3088(2) 0.0267(7) Uani 1 1 d . . .
H14 H 0.5099 0.6229 0.2732 0.032 Uiso 1 1 calc R . .
C15 C 0.3369(4) 0.5801(3) 0.3389(2) 0.0270(7) Uani 1 1 d . . .
H15 H 0.3124 0.6487 0.3288 0.032 Uiso 1 1 calc R . .
C21 C 0.2930(3) 0.2825(3) 0.4229(2) 0.0229(7) Uani 1 1 d . . .
C22 C 0.3793(4) 0.2670(3) 0.4839(3) 0.0287(8) Uani 1 1 d . . .
H22 H 0.4681 0.3387 0.5036 0.034 Uiso 1 1 calc R . .
C23 C 0.3365(4) 0.1466(4) 0.5167(3) 0.0370(9) Uani 1 1 d . . .
H23 H 0.3954 0.1363 0.5592 0.044 Uiso 1 1 calc R . .
C24 C 0.2089(5) 0.0431(4) 0.4873(3) 0.0419(10) Uani 1 1 d . . .
H24 H 0.1800 -0.0397 0.5088 0.050 Uiso 1 1 calc R . .
C25 C 0.1225(4) 0.0581(4) 0.4272(3) 0.0401(10) Uani 1 1 d . . .
H25 H 0.0342 -0.0143 0.4073 0.048 Uiso 1 1 calc R . .
C26 C 0.1631(4) 0.1774(3) 0.3954(3) 0.0314(8) Uani 1 1 d . . .
H26 H 0.1021 0.1878 0.3546 0.038 Uiso 1 1 calc R . .
C31 C 0.3426(4) 0.1619(3) 0.0975(2) 0.0267(7) Uani 1 1 d . . .
N31 N 0.1570(4) -0.0181(3) -0.0048(3) 0.0361(8) Uani 1 1 d . . .
H31A H 0.066(5) -0.062(5) -0.035(3) 0.043 Uiso 1 1 d . . .
H31B H 0.190(5) -0.057(5) 0.000(4) 0.043 Uiso 1 1 d . . .
O31 O 0.1256(3) 0.1532(3) 0.0712(2) 0.0449(8) Uani 1 1 d . . .
C37 C 0.1999(4) 0.0987(3) 0.0538(3) 0.0294(8) Uani 1 1 d . . .
C32 C 0.3751(4) 0.2512(3) 0.1804(2) 0.0257(7) Uani 1 1 d . . .
H32 H 0.3058 0.2686 0.2074 0.031 Uiso 1 1 calc R . .
C33 C 0.5053(4) 0.3148(3) 0.2240(2) 0.0260(7) Uani 1 1 d . . .
C34 C 0.6062(4) 0.2913(4) 0.1813(3) 0.0332(8) Uani 1 1 d . . .
H34 H 0.6974 0.3362 0.2097 0.040 Uiso 1 1 calc R . .
C35 C 0.5763(4) 0.2051(4) 0.0996(3) 0.0399(9) Uani 1 1 d . . .
H35 H 0.6466 0.1906 0.0715 0.048 Uiso 1 1 calc R . .
C36 C 0.4443(4) 0.1386(4) 0.0574(3) 0.0364(9) Uani 1 1 d . . .
H36 H 0.4233 0.0771 0.0011 0.044 Uiso 1 1 calc R . .
C38 C 0.5417(4) 0.4038(4) 0.3162(3) 0.0316(8) Uani 1 1 d . . .
H38A H 0.5450 0.3509 0.3626 0.038 Uiso 1 1 calc R . .
H38B H 0.6340 0.4795 0.3184 0.038 Uiso 1 1 calc R . .
C41 C 0.0388(4) 0.2931(3) 0.6846(3) 0.0262(7) Uani 1 1 d . . .
C47 C 0.0225(3) 0.3704(3) 0.6158(2) 0.0235(7) Uani 1 1 d . . .
O41 O 0.0982(3) 0.3853(3) 0.5536(2) 0.0427(7) Uani 1 1 d . . .
O42 O -0.0632(3) 0.4143(3) 0.6251(2) 0.0397(7) Uani 1 1 d . . .
C42 C -0.0483(4) 0.2499(4) 0.7503(3) 0.0365(9) Uani 1 1 d . . .
F42 F -0.1588(3) 0.2716(3) 0.7546(2) 0.0520(7) Uani 1 1 d . . .
C43 C -0.0292(5) 0.1805(5) 0.8128(3) 0.0495(11) Uani 1 1 d . . .
H43 H -0.0906 0.1526 0.8577 0.059 Uiso 1 1 calc R . .
C44 C 0.0801(6) 0.1522(5) 0.8094(4) 0.0549(13) Uani 1 1 d . . .
H44 H 0.0947 0.1043 0.8524 0.066 Uiso 1 1 calc R . .
C45 C 0.1693(5) 0.1926(4) 0.7442(3) 0.0448(11) Uani 1 1 d . . .
H45 H 0.2449 0.1727 0.7418 0.054 Uiso 1 1 calc R . .
C46 C 0.1471(4) 0.2621(3) 0.6827(3) 0.0304(8) Uani 1 1 d . . .
H46 H 0.2082 0.2895 0.6376 0.036 Uiso 1 1 calc R . .
C51 C 0.2877(4) 0.8442(3) 0.6527(3) 0.0264(7) Uani 1 1 d . . .
C57 C 0.1768(3) 0.7166(3) 0.5975(2) 0.0233(7) Uani 1 1 d . . .
O51 O 0.2162(3) 0.6516(3) 0.5398(2) 0.0446(8) Uani 1 1 d . . .
O52 O 0.0554(3) 0.6830(3) 0.6114(2) 0.0381(7) Uani 1 1 d . . .
C52 C 0.2689(4) 0.9155(3) 0.7321(3) 0.0301(8) Uani 1 1 d . . .
F52 F 0.1460(3) 0.8733(2) 0.76291(18) 0.0488(7) Uani 1 1 d . . .
C53 C 0.3736(4) 1.0292(4) 0.7817(3) 0.0367(9) Uani 1 1 d . . .
H53 H 0.3575 1.0756 0.8354 0.044 Uiso 1 1 calc R . .
C54 C 0.5024(4) 1.0767(4) 0.7538(3) 0.0441(11) Uani 1 1 d . . .
H54 H 0.5756 1.1557 0.7882 0.053 Uiso 1 1 calc R . .
C55 C 0.5248(4) 1.0087(4) 0.6753(4) 0.0466(11) Uani 1 1 d . . .
H55 H 0.6135 1.0404 0.6557 0.056 Uiso 1 1 calc R . .
C56 C 0.4177(4) 0.8950(4) 0.6261(3) 0.0358(9) Uani 1 1 d . . .
H56 H 0.4337 0.8497 0.5717 0.043 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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
O41 Cu1 O42 165.70(11) . 2_566 ?
O41 Cu1 O52 89.72(14) . 2_566 ?
O42 Cu1 O52 89.22(14) 2_566 2_566 ?
O41 Cu1 O51 88.53(15) . . ?
O42 Cu1 O51 89.06(14) 2_566 . ?
O52 Cu1 O51 166.00(11) 2_566 . ?
O41 Cu1 N11 101.53(11) . . ?
O42 Cu1 N11 92.66(11) 2_566 . ?
O52 Cu1 N11 101.28(11) 2_566 . ?
O51 Cu1 N11 92.68(11) . . ?
O41 Cu1 Cu1 83.30(8) . 2_566 ?
O42 Cu1 Cu1 82.41(8) 2_566 2_566 ?
O52 Cu1 Cu1 84.14(8) 2_566 2_566 ?
O51 Cu1 Cu1 81.86(8) . 2_566 ?
N11 Cu1 Cu1 172.67(7) . 2_566 ?
N1S C1S C2S 178.2(6) . . ?
C1S C2S H2A 109.5 . . ?
C1S C2S H2B 109.5 . . ?
H2A C2S H2B 109.5 . . ?
C1S C2S H2C 109.5 . . ?
H2A C2S H2C 109.5 . . ?
H2B C2S H2C 109.5 . . ?
N2S C3S C4S 177.0(7) . . ?
C3S C4S H4A 109.5 . . ?
C3S C4S H4B 109.5 . . ?
H4A C4S H4B 109.5 . . ?
C3S C4S H4C 109.5 . . ?
H4A C4S H4C 109.5 . . ?
H4B C4S H4C 109.5 . . ?
C12 N11 C15 105.7(3) . . ?
C12 N11 Cu1 134.2(2) . . ?
C15 N11 Cu1 119.5(2) . . ?
N11 C12 N13 110.6(3) . . ?
N11 C12 C21 125.2(3) . . ?
N13 C12 C21 124.0(3) . . ?
C12 N13 C14 107.2(3) . . ?
C12 N13 C38 127.8(3) . . ?
C14 N13 C38 124.7(3) . . ?
C15 C14 N13 106.8(3) . . ?
C15 C14 H14 126.6 . . ?
N13 C14 H14 126.6 . . ?
C14 C15 N11 109.7(3) . . ?
C14 C15 H15 125.1 . . ?
N11 C15 H15 125.1 . . ?
C22 C21 C26 119.4(3) . . ?
C22 C21 C12 121.7(3) . . ?
C26 C21 C12 118.9(3) . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 120.5(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C36 C31 C32 119.2(3) . . ?
C36 C31 C37 122.5(3) . . ?
C32 C31 C37 118.3(3) . . ?
C37 N31 H31A 120(3) . . ?
C37 N31 H31B 117(4) . . ?
H31A N31 H31B 119(5) . . ?
O31 C37 N31 121.9(4) . . ?
O31 C37 C31 120.7(3) . . ?
N31 C37 C31 117.4(3) . . ?
C33 C32 C31 121.4(3) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 118.2(3) . . ?
C32 C33 C38 122.8(3) . . ?
C34 C33 C38 119.1(3) . . ?
C35 C34 C33 121.2(4) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 120.2(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 119.8(4) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
N13 C38 C33 113.6(3) . . ?
N13 C38 H38A 108.8 . . ?
C33 C38 H38A 108.8 . . ?
N13 C38 H38B 108.8 . . ?
C33 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C42 C41 C46 117.2(3) . . ?
C42 C41 C47 124.2(3) . . ?
C46 C41 C47 118.6(3) . . ?
O42 C47 O41 125.6(3) . . ?
O42 C47 C41 118.5(3) . . ?
O41 C47 C41 115.9(3) . . ?
C47 O41 Cu1 124.2(2) . . ?
C47 O42 Cu1 124.5(2) . 2_566 ?
F42 C42 C43 116.6(4) . . ?
F42 C42 C41 120.9(3) . . ?
C43 C42 C41 122.5(4) . . ?
C44 C43 C42 118.8(4) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C43 C44 C45 120.6(4) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C46 C45 C44 119.1(4) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C45 C46 C41 121.8(4) . . ?
C45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?
C56 C51 C52 116.6(3) . . ?
C56 C51 C57 119.4(3) . . ?
C52 C51 C57 123.9(3) . . ?
O52 C57 O51 125.1(3) . . ?
O52 C57 C51 119.6(3) . . ?
O51 C57 C51 115.3(3) . . ?
C57 O51 Cu1 125.7(2) . . ?
C57 O52 Cu1 123.2(2) . 2_566 ?
F52 C52 C53 117.4(4) . . ?
F52 C52 C51 120.6(3) . . ?
C53 C52 C51 122.0(4) . . ?
C52 C53 C54 120.0(4) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C55 119.6(4) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C56 C55 C54 119.4(4) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C55 C56 C51 122.3(4) . . ?
C55 C56 H56 118.8 . . ?
C51 C56 H56 118.8 . . ?
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 O41 1.938(3) . ?
Cu1 O42 1.953(3) 2_566 ?
Cu1 O52 1.961(3) 2_566 ?
Cu1 O51 1.966(3) . ?
Cu1 N11 2.154(3) . ?
Cu1 Cu1 2.6936(8) 2_566 ?
N1S C1S 1.118(7) . ?
C1S C2S 1.451(8) . ?
C2S H2A 0.9800 . ?
C2S H2B 0.9800 . ?
C2S H2C 0.9800 . ?
N2S C3S 1.167(9) . ?
C3S C4S 1.474(9) . ?
C4S H4A 0.9800 . ?
C4S H4B 0.9800 . ?
C4S H4C 0.9800 . ?
N11 C12 1.322(4) . ?
N11 C15 1.379(4) . ?
C12 N13 1.360(4) . ?
C12 C21 1.471(4) . ?
N13 C14 1.363(4) . ?
N13 C38 1.457(4) . ?
C14 C15 1.345(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C21 C22 1.382(5) . ?
C21 C26 1.388(5) . ?
C22 C23 1.393(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.383(5) . ?
C31 C32 1.390(5) . ?
C31 C37 1.485(5) . ?
N31 C37 1.333(5) . ?
N31 H31A 0.95(5) . ?
N31 H31B 0.68(5) . ?
O31 C37 1.227(5) . ?
C32 C33 1.373(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(5) . ?
C33 C38 1.495(5) . ?
C34 C35 1.364(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C41 C42 1.378(5) . ?
C41 C46 1.379(5) . ?
C41 C47 1.499(4) . ?
C47 O42 1.241(4) . ?
C47 O41 1.243(4) . ?
O42 Cu1 1.953(3) 2_566 ?
C42 F42 1.341(5) . ?
C42 C43 1.371(6) . ?
C43 C44 1.371(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.374(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.379(5) . ?
C51 C52 1.395(5) . ?
C51 C57 1.500(5) . ?
C57 O52 1.247(4) . ?
C57 O51 1.249(4) . ?
O52 Cu1 1.961(3) 2_566 ?
C52 F52 1.339(5) . ?
C52 C53 1.364(5) . ?
C53 C54 1.376(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.375(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
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
N31 H31A O31 0.95(5) 1.91(5) 2.852(5) 169(4) 2
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
O41 Cu1 N11 C12 17.0(3) . . . . ?
O42 Cu1 N11 C12 -164.7(3) 2_566 . . . ?
O52 Cu1 N11 C12 -75.0(3) 2_566 . . . ?
O51 Cu1 N11 C12 106.1(3) . . . . ?
O41 Cu1 N11 C15 -152.8(3) . . . . ?
O42 Cu1 N11 C15 25.4(3) 2_566 . . . ?
O52 Cu1 N11 C15 115.1(3) 2_566 . . . ?
O51 Cu1 N11 C15 -63.8(3) . . . . ?
C15 N11 C12 N13 -0.2(4) . . . . ?
Cu1 N11 C12 N13 -171.0(2) . . . . ?
C15 N11 C12 C21 -175.5(3) . . . . ?
Cu1 N11 C12 C21 13.7(5) . . . . ?
N11 C12 N13 C14 -0.7(4) . . . . ?
C21 C12 N13 C14 174.7(3) . . . . ?
N11 C12 N13 C38 -174.2(3) . . . . ?
C21 C12 N13 C38 1.2(5) . . . . ?
C12 N13 C14 C15 1.3(4) . . . . ?
C38 N13 C14 C15 175.1(3) . . . . ?
N13 C14 C15 N11 -1.5(4) . . . . ?
C12 N11 C15 C14 1.1(4) . . . . ?
Cu1 N11 C15 C14 173.5(2) . . . . ?
N11 C12 C21 C22 -128.1(4) . . . . ?
N13 C12 C21 C22 57.2(5) . . . . ?
N11 C12 C21 C26 52.3(5) . . . . ?
N13 C12 C21 C26 -122.4(4) . . . . ?
C26 C21 C22 C23 0.5(5) . . . . ?
C12 C21 C22 C23 -179.1(3) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
C22 C23 C24 C25 -1.1(6) . . . . ?
C23 C24 C25 C26 0.1(7) . . . . ?
C24 C25 C26 C21 1.2(6) . . . . ?
C22 C21 C26 C25 -1.5(6) . . . . ?
C12 C21 C26 C25 178.1(3) . . . . ?
C36 C31 C37 O31 -153.9(4) . . . . ?
C32 C31 C37 O31 24.0(5) . . . . ?
C36 C31 C37 N31 25.6(5) . . . . ?
C32 C31 C37 N31 -156.5(3) . . . . ?
C36 C31 C32 C33 -1.2(5) . . . . ?
C37 C31 C32 C33 -179.1(3) . . . . ?
C31 C32 C33 C34 2.3(5) . . . . ?
C31 C32 C33 C38 -175.6(3) . . . . ?
C32 C33 C34 C35 -1.6(5) . . . . ?
C38 C33 C34 C35 176.4(4) . . . . ?
C33 C34 C35 C36 -0.2(6) . . . . ?
C34 C35 C36 C31 1.3(6) . . . . ?
C32 C31 C36 C35 -0.7(5) . . . . ?
C37 C31 C36 C35 177.2(3) . . . . ?
C12 N13 C38 C33 93.0(4) . . . . ?
C14 N13 C38 C33 -79.4(4) . . . . ?
C32 C33 C38 N13 -22.7(5) . . . . ?
C34 C33 C38 N13 159.4(3) . . . . ?
C42 C41 C47 O42 10.0(5) . . . . ?
C46 C41 C47 O42 -170.3(3) . . . . ?
C42 C41 C47 O41 -170.3(4) . . . . ?
C46 C41 C47 O41 9.4(5) . . . . ?
O42 C47 O41 Cu1 -0.2(6) . . . . ?
C41 C47 O41 Cu1 -179.9(2) . . . . ?
O42 Cu1 O41 C47 2.0(8) 2_566 . . . ?
O52 Cu1 O41 C47 -83.7(3) 2_566 . . . ?
O51 Cu1 O41 C47 82.4(3) . . . . ?
N11 Cu1 O41 C47 174.8(3) . . . . ?
Cu1 Cu1 O41 C47 0.4(3) 2_566 . . . ?
O41 C47 O42 Cu1 -0.4(6) . . . 2_566 ?
C41 C47 O42 Cu1 179.3(2) . . . 2_566 ?
C46 C41 C42 F42 -177.5(3) . . . . ?
C47 C41 C42 F42 2.2(6) . . . . ?
C46 C41 C42 C43 1.0(6) . . . . ?
C47 C41 C42 C43 -179.3(4) . . . . ?
F42 C42 C43 C44 178.0(4) . . . . ?
C41 C42 C43 C44 -0.5(7) . . . . ?
C42 C43 C44 C45 -0.1(8) . . . . ?
C43 C44 C45 C46 0.2(8) . . . . ?
C44 C45 C46 C41 0.3(7) . . . . ?
C42 C41 C46 C45 -0.9(6) . . . . ?
C47 C41 C46 C45 179.4(4) . . . . ?
C56 C51 C57 O52 -167.6(3) . . . . ?
C52 C51 C57 O52 13.8(5) . . . . ?
C56 C51 C57 O51 12.4(5) . . . . ?
C52 C51 C57 O51 -166.2(3) . . . . ?
O52 C57 O51 Cu1 0.2(6) . . . . ?
C51 C57 O51 Cu1 -179.8(2) . . . . ?
O41 Cu1 O51 C57 -83.7(3) . . . . ?
O42 Cu1 O51 C57 82.2(3) 2_566 . . . ?
O52 Cu1 O51 C57 -0.7(8) 2_566 . . . ?
N11 Cu1 O51 C57 174.9(3) . . . . ?
Cu1 Cu1 O51 C57 -0.2(3) 2_566 . . . ?
O51 C57 O52 Cu1 0.0(5) . . . 2_566 ?
C51 C57 O52 Cu1 180.0(2) . . . 2_566 ?
C56 C51 C52 F52 -179.9(3) . . . . ?
C57 C51 C52 F52 -1.2(5) . . . . ?
C56 C51 C52 C53 -0.5(5) . . . . ?
C57 C51 C52 C53 178.1(3) . . . . ?
F52 C52 C53 C54 179.4(4) . . . . ?
C51 C52 C53 C54 0.0(6) . . . . ?
C52 C53 C54 C55 0.1(6) . . . . ?
C53 C54 C55 C56 0.3(7) . . . . ?
C54 C55 C56 C51 -0.9(7) . . . . ?
C52 C51 C56 C55 1.0(6) . . . . ?
C57 C51 C56 C55 -177.7(4) . . . . ?
