#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:23:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179058 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/20/4302065.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_4302065
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
;
(C11 H11 N3 O)2 (C5 H1 F6 O2)4 Cu2
;
_chemical_formula_sum            'C42 H26 Cu2 F24 N6 O10'
_chemical_formula_weight         1357.77
_chemical_name_systematic
;
{3-[(pyrazol-1-yl)methyl]benzamide}2 (F6-acac)4 Cu(II)2
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.957(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0325(10)
_cell_length_b                   15.1765(15)
_cell_length_c                   16.6440(16)
_cell_measurement_reflns_used    8899
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      2.45
_cell_volume                     2496.0(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      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28577
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         7318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                6341
_reflns_number_total             7318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801992t_si_002_06.cif
_cod_data_source_block           6a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/c
_cod_database_code               4302065
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.195029(17) 0.712822(12) 0.536050(10) 0.01615(6) Uani 1 1 d . . .
C11 C -0.00299(17) 0.93701(12) 0.65153(10) 0.0259(3) Uani 1 1 d . . .
F11A F 0.11286(11) 0.96492(7) 0.69490(6) 0.0311(2) Uani 1 1 d . . .
F11B F -0.07778(13) 0.90569(9) 0.70413(8) 0.0454(3) Uani 1 1 d . . .
F11C F -0.06513(14) 1.00708(8) 0.61448(8) 0.0450(3) Uani 1 1 d . . .
C12 C 0.02204(15) 0.86291(10) 0.59255(9) 0.0187(3) Uani 1 1 d . . .
O12 O 0.11202(11) 0.80949(8) 0.62114(6) 0.0203(2) Uani 1 1 d . . .
C13 C -0.06229(16) 0.86215(11) 0.51539(9) 0.0215(3) Uani 1 1 d . . .
H13 H -0.1274 0.9078 0.5028 0.026 Uiso 1 1 calc R . .
C14 C -0.05477(15) 0.79815(10) 0.45720(9) 0.0186(3) Uani 1 1 d . . .
O14 O 0.02330(11) 0.73268(7) 0.45885(6) 0.0200(2) Uani 1 1 d . . .
C15 C -0.15718(17) 0.80276(11) 0.37731(10) 0.0246(3) Uani 1 1 d . . .
F15A F -0.22703(11) 0.87676(7) 0.36750(6) 0.0339(3) Uani 1 1 d . . .
F15B F -0.24365(15) 0.73689(9) 0.37348(10) 0.0615(5) Uani 1 1 d . . .
F15C F -0.09357(14) 0.79646(11) 0.31360(7) 0.0552(4) Uani 1 1 d . . .
C21 C 0.60591(17) 0.69079(13) 0.64562(11) 0.0289(4) Uani 1 1 d . . .
F21A F 0.63751(13) 0.61436(9) 0.61421(9) 0.0506(4) Uani 1 1 d . . .
F21B F 0.58706(12) 0.67575(12) 0.72049(8) 0.0545(4) Uani 1 1 d . . .
F21C F 0.71382(11) 0.74293(9) 0.65011(9) 0.0485(3) Uani 1 1 d . . .
C22 C 0.47906(15) 0.72916(11) 0.59260(9) 0.0206(3) Uani 1 1 d . . .
O22 O 0.37102(11) 0.69469(8) 0.60583(7) 0.0208(2) Uani 1 1 d . . .
C23 C 0.49687(17) 0.79347(11) 0.53596(11) 0.0253(3) Uani 1 1 d . A .
H23 H 0.5858 0.8114 0.5310 0.030 Uiso 1 1 calc R . .
C24 C 0.38590(17) 0.83209(11) 0.48623(9) 0.0225(3) Uani 1 1 d . . .
O24 O 0.26294(12) 0.81710(8) 0.48501(7) 0.0229(2) Uani 1 1 d . A .
C25A C 0.4122(2) 0.90109(13) 0.42350(11) 0.0346(4) Uani 0.456(10) 1 d P A 1
F25A F 0.3359(5) 0.9640(5) 0.4143(5) 0.0487(15) Uani 0.456(10) 1 d P A 1
F25B F 0.4182(9) 0.8572(4) 0.35234(19) 0.058(2) Uani 0.456(10) 1 d P A 1
F25C F 0.5458(5) 0.9342(4) 0.4429(4) 0.0363(10) Uani 0.456(10) 1 d P A 1
C25B C 0.4122(2) 0.90109(13) 0.42350(11) 0.0346(4) Uani 0.544(10) 1 d P A 2
F25D F 0.3607(5) 0.9818(3) 0.4456(3) 0.0367(8) Uani 0.544(10) 1 d P A 2
F25E F 0.3294(6) 0.8861(2) 0.35037(14) 0.0450(13) Uani 0.544(10) 1 d P A 2
F25F F 0.5313(5) 0.9115(4) 0.4154(3) 0.0412(10) Uani 0.544(10) 1 d P A 2
N31 N 0.86057(13) 0.47689(9) 0.41516(7) 0.0186(2) Uani 1 1 d . . .
N32 N 0.88707(12) 0.38904(8) 0.41340(7) 0.0177(2) Uani 1 1 d . . .
C33 C 1.00396(15) 0.38276(11) 0.38511(9) 0.0207(3) Uani 1 1 d . . .
H33 H 1.0481 0.3288 0.3774 0.025 Uiso 1 1 calc R . .
C34 C 1.05206(16) 0.46557(11) 0.36864(9) 0.0218(3) Uani 1 1 d . . .
H34 H 1.1323 0.4790 0.3480 0.026 Uiso 1 1 calc R . .
C35 C 0.95803(16) 0.52379(11) 0.38868(10) 0.0227(3) Uani 1 1 d . . .
H35 H 0.9614 0.5862 0.3845 0.027 Uiso 1 1 calc R . .
C41 C 0.41031(14) 0.61187(9) 0.33358(8) 0.0154(3) Uani 1 1 d . . .
C42 C 0.51443(14) 0.57891(9) 0.39234(8) 0.0158(3) Uani 1 1 d . . .
H42 H 0.5061 0.5816 0.4483 0.019 Uiso 1 1 calc R . .
C43 C 0.63022(14) 0.54225(9) 0.37069(9) 0.0164(3) Uani 1 1 d . . .
C44 C 0.64124(16) 0.53740(10) 0.28891(9) 0.0202(3) Uani 1 1 d . . .
H44 H 0.7189 0.5113 0.2732 0.024 Uiso 1 1 calc R . .
C45 C 0.53807(16) 0.57089(11) 0.22972(9) 0.0221(3) Uani 1 1 d . . .
H45 H 0.5467 0.5681 0.1738 0.027 Uiso 1 1 calc R . .
C46 C 0.42302(15) 0.60826(10) 0.25133(9) 0.0195(3) Uani 1 1 d . . .
H46 H 0.3536 0.6312 0.2106 0.023 Uiso 1 1 calc R . .
C47 C 0.29022(15) 0.64940(10) 0.36349(9) 0.0164(3) Uani 1 1 d . . .
O47 O 0.27896(11) 0.63860(8) 0.43587(7) 0.0216(2) Uani 1 1 d . . .
N47 N 0.19856(15) 0.69457(10) 0.31206(9) 0.0223(3) Uani 1 1 d . . .
H47A H 0.134(2) 0.7166(14) 0.3292(13) 0.027 Uiso 1 1 d . . .
H47B H 0.206(2) 0.7017(13) 0.2624(14) 0.027 Uiso 1 1 d . . .
C48 C 0.73870(16) 0.51180(11) 0.44017(9) 0.0216(3) Uani 1 1 d . . .
H48A H 0.7645 0.5621 0.4775 0.026 Uiso 1 1 calc R . .
H48B H 0.6998 0.4657 0.4713 0.026 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'
Cu Cu 0.3201 1.2651 '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'
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
O22 Cu1 O24 91.43(5) . . ?
O22 Cu1 O14 176.02(5) . . ?
O24 Cu1 O14 85.71(5) . . ?
O22 Cu1 N32 92.09(5) . 3_666 ?
O24 Cu1 N32 175.90(5) . 3_666 ?
O14 Cu1 N32 90.87(5) . 3_666 ?
O22 Cu1 O47 87.44(4) . . ?
O24 Cu1 O47 83.29(5) . . ?
O14 Cu1 O47 89.46(4) . . ?
N32 Cu1 O47 98.96(5) 3_666 . ?
O22 Cu1 O12 96.32(4) . . ?
O24 Cu1 O12 86.68(5) . . ?
O14 Cu1 O12 86.30(4) . . ?
N32 Cu1 O12 90.84(5) 3_666 . ?
O47 Cu1 O12 169.38(4) . . ?
F11A C11 F11C 107.06(15) . . ?
F11A C11 F11B 107.20(14) . . ?
F11C C11 F11B 108.50(15) . . ?
F11A C11 C12 110.81(13) . . ?
F11C C11 C12 113.78(14) . . ?
F11B C11 C12 109.26(14) . . ?
O12 C12 C13 128.59(15) . . ?
O12 C12 C11 114.76(13) . . ?
C13 C12 C11 116.59(14) . . ?
C12 O12 Cu1 119.82(10) . . ?
C14 C13 C12 123.14(14) . . ?
C14 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
O14 C14 C13 130.26(14) . . ?
O14 C14 C15 112.00(13) . . ?
C13 C14 C15 117.72(14) . . ?
C14 O14 Cu1 126.80(10) . . ?
F15B C15 F15A 107.98(15) . . ?
F15B C15 F15C 108.00(16) . . ?
F15A C15 F15C 106.26(14) . . ?
F15B C15 C14 110.11(14) . . ?
F15A C15 C14 114.07(14) . . ?
F15C C15 C14 110.19(14) . . ?
F21B C21 F21C 107.40(16) . . ?
F21B C21 F21A 107.71(17) . . ?
F21C C21 F21A 107.02(15) . . ?
F21B C21 C22 111.78(14) . . ?
F21C C21 C22 113.10(16) . . ?
F21A C21 C22 109.57(14) . . ?
O22 C22 C23 128.83(15) . . ?
O22 C22 C21 113.36(15) . . ?
C23 C22 C21 117.78(15) . . ?
C22 O22 Cu1 123.66(10) . . ?
C22 C23 C24 120.94(15) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
O24 C24 C23 128.04(15) . . ?
O24 C24 C25A 113.49(15) . . ?
C23 C24 C25A 118.47(16) . . ?
C24 O24 Cu1 123.50(11) . . ?
F25A C25A F25B 113.2(3) . . ?
F25A C25A F25C 107.5(4) . . ?
F25B C25A F25C 100.9(3) . . ?
F25A C25A C24 116.3(3) . . ?
F25B C25A C24 107.1(2) . . ?
F25C C25A C24 110.8(3) . . ?
C35 N31 N32 110.85(13) . . ?
C35 N31 C48 126.50(14) . . ?
N32 N31 C48 122.61(13) . . ?
C33 N32 N31 105.26(13) . . ?
C33 N32 Cu1 122.73(11) . 3_666 ?
N31 N32 Cu1 130.60(10) . 3_666 ?
N32 C33 C34 111.07(14) . . ?
N32 C33 H33 124.5 . . ?
C34 C33 H33 124.5 . . ?
C35 C34 C33 104.89(14) . . ?
C35 C34 H34 127.6 . . ?
C33 C34 H34 127.6 . . ?
N31 C35 C34 107.93(14) . . ?
N31 C35 H35 126.0 . . ?
C34 C35 H35 126.0 . . ?
C42 C41 C46 119.25(13) . . ?
C42 C41 C47 116.92(12) . . ?
C46 C41 C47 123.83(13) . . ?
C43 C42 C41 121.32(13) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C44 C43 C42 119.18(13) . . ?
C44 C43 C48 124.33(13) . . ?
C42 C43 C48 116.48(12) . . ?
C43 C44 C45 119.89(14) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 120.95(14) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C41 119.38(13) . . ?
C45 C46 H46 120.3 . . ?
C41 C46 H46 120.3 . . ?
O47 C47 N47 121.55(14) . . ?
O47 C47 C41 119.18(13) . . ?
N47 C47 C41 119.27(13) . . ?
C47 O47 Cu1 138.51(10) . . ?
C47 N47 H47A 118.9(15) . . ?
C47 N47 H47B 121.7(15) . . ?
H47A N47 H47B 119(2) . . ?
N31 C48 C43 114.82(12) . . ?
N31 C48 H48A 108.6 . . ?
C43 C48 H48A 108.6 . . ?
N31 C48 H48B 108.6 . . ?
C43 C48 H48B 108.6 . . ?
H48A C48 H48B 107.5 . . ?
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 O22 1.9578(11) . ?
Cu1 O24 1.9725(12) . ?
Cu1 O14 1.9861(11) . ?
Cu1 N32 2.0040(13) 3_666 ?
Cu1 O47 2.2899(11) . ?
Cu1 O12 2.2934(11) . ?
C11 F11A 1.327(2) . ?
C11 F11C 1.329(2) . ?
C11 F11B 1.335(2) . ?
C11 C12 1.542(2) . ?
C12 O12 1.2451(18) . ?
C12 C13 1.411(2) . ?
C13 C14 1.383(2) . ?
C13 H13 0.9500 . ?
C14 O14 1.2625(18) . ?
C14 C15 1.535(2) . ?
C15 F15B 1.318(2) . ?
C15 F15A 1.3188(19) . ?
C15 F15C 1.332(2) . ?
C21 F21B 1.312(2) . ?
C21 F21C 1.333(2) . ?
C21 F21A 1.333(2) . ?
C21 C22 1.533(2) . ?
C22 O22 1.257(2) . ?
C22 C23 1.390(2) . ?
C23 C24 1.396(2) . ?
C23 H23 0.9500 . ?
C24 O24 1.251(2) . ?
C24 C25A 1.534(2) . ?
C25A F25A 1.217(6) . ?
C25A F25B 1.369(4) . ?
C25A F25C 1.415(6) . ?
N31 C35 1.344(2) . ?
N31 N32 1.3608(18) . ?
N31 C48 1.4578(19) . ?
N32 C33 1.3405(19) . ?
N32 Cu1 2.0040(13) 3_666 ?
C33 C34 1.391(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C41 C42 1.3945(19) . ?
C41 C46 1.3978(19) . ?
C41 C47 1.494(2) . ?
C42 C43 1.391(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(2) . ?
C43 C48 1.517(2) . ?
C44 C45 1.396(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 O47 1.2403(18) . ?
C47 N47 1.3327(19) . ?
N47 H47A 0.82(2) . ?
N47 H47B 0.85(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
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
N47 H47A O14 0.82(2) 2.61(2) 3.2986(19) 143.2(19) .
N47 H47B O12 0.85(2) 2.38(2) 3.1466(18) 150.0(19) 4_575
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
F11A C11 C12 O12 39.2(2) . . . . ?
F11C C11 C12 O12 159.89(15) . . . . ?
F11B C11 C12 O12 -78.69(18) . . . . ?
F11A C11 C12 C13 -143.26(15) . . . . ?
F11C C11 C12 C13 -22.6(2) . . . . ?
F11B C11 C12 C13 98.85(17) . . . . ?
C13 C12 O12 Cu1 15.7(2) . . . . ?
C11 C12 O12 Cu1 -167.16(10) . . . . ?
O22 Cu1 O12 C12 155.30(12) . . . . ?
O24 Cu1 O12 C12 64.22(12) . . . . ?
O14 Cu1 O12 C12 -21.69(12) . . . . ?
N32 Cu1 O12 C12 -112.51(12) 3_666 . . . ?
O47 Cu1 O12 C12 45.0(3) . . . . ?
O12 C12 C13 C14 -0.7(3) . . . . ?
C11 C12 C13 C14 -177.81(15) . . . . ?
C12 C13 C14 O14 -1.3(3) . . . . ?
C12 C13 C14 C15 177.15(15) . . . . ?
C13 C14 O14 Cu1 -16.0(3) . . . . ?
C15 C14 O14 Cu1 165.50(11) . . . . ?
O24 Cu1 O14 C14 -65.05(13) . . . . ?
N32 Cu1 O14 C14 112.68(13) 3_666 . . . ?
O47 Cu1 O14 C14 -148.36(13) . . . . ?
O12 Cu1 O14 C14 21.89(13) . . . . ?
O14 C14 C15 F15B 68.15(19) . . . . ?
C13 C14 C15 F15B -110.53(18) . . . . ?
O14 C14 C15 F15A -170.28(14) . . . . ?
C13 C14 C15 F15A 11.0(2) . . . . ?
O14 C14 C15 F15C -50.9(2) . . . . ?
C13 C14 C15 F15C 130.45(17) . . . . ?
F21B C21 C22 O22 -39.7(2) . . . . ?
F21C C21 C22 O22 -161.05(15) . . . . ?
F21A C21 C22 O22 79.64(19) . . . . ?
F21B C21 C22 C23 142.27(17) . . . . ?
F21C C21 C22 C23 20.9(2) . . . . ?
F21A C21 C22 C23 -98.41(19) . . . . ?
C23 C22 O22 Cu1 9.2(2) . . . . ?
C21 C22 O22 Cu1 -168.62(11) . . . . ?
O24 Cu1 O22 C22 -16.98(13) . . . . ?
N32 Cu1 O22 C22 165.13(13) 3_666 . . . ?
O47 Cu1 O22 C22 66.24(13) . . . . ?
O12 Cu1 O22 C22 -103.79(13) . . . . ?
O22 C22 C23 C24 3.0(3) . . . . ?
C21 C22 C23 C24 -179.28(15) . . . . ?
C22 C23 C24 O24 0.6(3) . . . . ?
C22 C23 C24 C25A -178.56(16) . . . . ?
C23 C24 O24 Cu1 -15.5(2) . . . . ?
C25A C24 O24 Cu1 163.71(11) . . . . ?
O22 Cu1 O24 C24 19.99(13) . . . . ?
O14 Cu1 O24 C24 -157.23(13) . . . . ?
O47 Cu1 O24 C24 -67.27(13) . . . . ?
O12 Cu1 O24 C24 116.24(13) . . . . ?
O24 C24 C25A F25A 39.6(5) . . . . ?
C23 C24 C25A F25A -141.1(5) . . . . ?
O24 C24 C25A F25B -88.1(4) . . . . ?
C23 C24 C25A F25B 91.2(4) . . . . ?
O24 C24 C25A F25C 162.8(3) . . . . ?
C23 C24 C25A F25C -17.9(4) . . . . ?
C35 N31 N32 C33 0.06(16) . . . . ?
C48 N31 N32 C33 178.03(13) . . . . ?
C35 N31 N32 Cu1 166.46(11) . . . 3_666 ?
C48 N31 N32 Cu1 -15.6(2) . . . 3_666 ?
N31 N32 C33 C34 -0.15(17) . . . . ?
Cu1 N32 C33 C34 -167.90(10) 3_666 . . . ?
N32 C33 C34 C35 0.19(18) . . . . ?
N32 N31 C35 C34 0.05(17) . . . . ?
C48 N31 C35 C34 -177.82(13) . . . . ?
C33 C34 C35 N31 -0.14(17) . . . . ?
C46 C41 C42 C43 -0.3(2) . . . . ?
C47 C41 C42 C43 179.71(13) . . . . ?
C41 C42 C43 C44 -0.9(2) . . . . ?
C41 C42 C43 C48 177.76(14) . . . . ?
C42 C43 C44 C45 1.4(2) . . . . ?
C48 C43 C44 C45 -177.12(15) . . . . ?
C43 C44 C45 C46 -0.8(3) . . . . ?
C44 C45 C46 C41 -0.3(2) . . . . ?
C42 C41 C46 C45 0.9(2) . . . . ?
C47 C41 C46 C45 -179.11(15) . . . . ?
C42 C41 C47 O47 -10.2(2) . . . . ?
C46 C41 C47 O47 169.82(15) . . . . ?
C42 C41 C47 N47 169.05(14) . . . . ?
C46 C41 C47 N47 -11.0(2) . . . . ?
N47 C47 O47 Cu1 -32.3(2) . . . . ?
C41 C47 O47 Cu1 146.86(12) . . . . ?
O22 Cu1 O47 C47 -127.62(16) . . . . ?
O24 Cu1 O47 C47 -35.87(16) . . . . ?
O14 Cu1 O47 C47 49.88(16) . . . . ?
N32 Cu1 O47 C47 140.67(16) 3_666 . . . ?
O12 Cu1 O47 C47 -16.5(3) . . . . ?
C35 N31 C48 C43 74.6(2) . . . . ?
N32 N31 C48 C43 -103.08(16) . . . . ?
C44 C43 C48 N31 0.8(2) . . . . ?
C42 C43 C48 N31 -177.76(13) . . . . ?
