#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:23:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179058 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/20/4302062.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_4302062
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
;
Cu (C17 H17 N3 O)2 (C5 H O2 F6)2 (C2 H3 N)2
;
_chemical_formula_sum            'C48 H42 Cu F12 N8 O6'
_chemical_formula_weight         1118.44
_chemical_name_systematic
;
Cu{[4-(5,6-dimethylbenzimidazol-1-yl)methyl]benzamide}2(F6-acac)2 (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                98.217(6)
_cell_angle_beta                 110.457(5)
_cell_angle_gamma                104.465(5)
_cell_formula_units_Z            1
_cell_length_a                   10.349(3)
_cell_length_b                   10.688(3)
_cell_length_c                   12.680(3)
_cell_measurement_reflns_used    3382
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.20
_cell_measurement_theta_min      4.20
_cell_volume                     1230.8(6)
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13002
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             571
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6946
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0653
_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)+(0.0800P)²+1.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                5797
_reflns_number_total             6946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801992t_si_002_03.cif
_cod_data_source_block           2a
_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               4302062
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 0.5000 0.5000 0.5000 0.01778(12) Uani 1 2 d S . .
N1S N 0.8112(3) 0.3620(3) -0.0234(2) 0.0340(6) Uani 1 1 d . . .
C1S C 0.8116(3) 0.4573(3) -0.0537(2) 0.0272(5) Uani 1 1 d . . .
C2S C 0.8135(3) 0.5789(3) -0.0935(3) 0.0296(6) Uani 1 1 d . . .
H2A H 0.7145 0.5711 -0.1454 0.044 Uiso 1 1 calc R . .
H2B H 0.8773 0.5920 -0.1355 0.044 Uiso 1 1 calc R . .
H2C H 0.8500 0.6555 -0.0262 0.044 Uiso 1 1 calc R . .
N11 N 0.4703(2) 0.1160(2) 0.35711(19) 0.0209(4) Uani 1 1 d . . .
C12 C 0.4302(3) 0.2264(3) 0.3679(2) 0.0225(5) Uani 1 1 d . . .
H12 H 0.3475 0.2368 0.3111 0.027 Uiso 1 1 calc R . .
N13 N 0.5179(2) 0.3185(2) 0.46568(19) 0.0210(4) Uani 1 1 d . . .
C14 C 0.6243(3) 0.2641(2) 0.5234(2) 0.0188(4) Uani 1 1 d . . .
C15 C 0.7455(3) 0.3158(3) 0.6295(2) 0.0213(5) Uani 1 1 d . . .
H15 H 0.7655 0.4011 0.6774 0.026 Uiso 1 1 calc R . .
C16 C 0.8362(3) 0.2394(3) 0.6635(2) 0.0227(5) Uani 1 1 d . . .
C17 C 0.8053(3) 0.1113(3) 0.5923(2) 0.0250(5) Uani 1 1 d . . .
C18 C 0.6846(3) 0.0598(3) 0.4886(2) 0.0242(5) Uani 1 1 d . . .
H18 H 0.6628 -0.0263 0.4412 0.029 Uiso 1 1 calc R . .
C19 C 0.5952(3) 0.1382(2) 0.4550(2) 0.0205(5) Uani 1 1 d . . .
C20 C 0.9686(3) 0.2932(3) 0.7767(2) 0.0310(6) Uani 1 1 d . . .
H20A H 0.9837 0.3873 0.8083 0.047 Uiso 1 1 calc R . .
H20B H 1.0543 0.2853 0.7632 0.047 Uiso 1 1 calc R . .
H20C H 0.9542 0.2420 0.8322 0.047 Uiso 1 1 calc R . .
C21 C 0.9056(4) 0.0301(3) 0.6306(3) 0.0397(7) Uani 1 1 d . . .
H21A H 0.9188 0.0223 0.7095 0.060 Uiso 1 1 calc R . .
H21B H 1.0004 0.0745 0.6300 0.060 Uiso 1 1 calc R . .
H21C H 0.8628 -0.0592 0.5772 0.060 Uiso 1 1 calc R . .
C31 C 0.7200(3) 0.0023(2) 0.1025(2) 0.0197(5) Uani 1 1 d . . .
C32 C 0.6777(3) 0.1142(3) 0.1213(2) 0.0240(5) Uani 1 1 d . . .
H32 H 0.7187 0.1924 0.1011 0.029 Uiso 1 1 calc R . .
C33 C 0.5763(3) 0.1121(3) 0.1692(2) 0.0258(5) Uani 1 1 d . . .
H33 H 0.5485 0.1893 0.1818 0.031 Uiso 1 1 calc R . .
C34 C 0.5143(3) -0.0008(3) 0.1991(2) 0.0207(5) Uani 1 1 d . . .
C35 C 0.5545(3) -0.1135(3) 0.1788(2) 0.0251(5) Uani 1 1 d . . .
H35 H 0.5119 -0.1921 0.1977 0.030 Uiso 1 1 calc R . .
C36 C 0.6568(3) -0.1119(3) 0.1310(2) 0.0257(5) Uani 1 1 d . . .
H36 H 0.6838 -0.1894 0.1176 0.031 Uiso 1 1 calc R . .
C37 C 0.8325(3) -0.0017(3) 0.0545(2) 0.0218(5) Uani 1 1 d . . .
N37 N 0.8867(3) 0.1036(2) 0.0194(2) 0.0253(5) Uani 1 1 d . . .
H37A H 0.953(4) 0.103(3) -0.007(3) 0.030 Uiso 1 1 d . . .
H37B H 0.860(4) 0.162(4) 0.018(3) 0.030 Uiso 1 1 d . . .
O37 O 0.8745(2) -0.1004(2) 0.0487(2) 0.0311(4) Uani 1 1 d . . .
C38 C 0.4079(3) 0.0018(3) 0.2560(2) 0.0243(5) Uani 1 1 d . . .
H38A H 0.3167 0.0075 0.1991 0.029 Uiso 1 1 calc R . .
H38B H 0.3838 -0.0819 0.2804 0.029 Uiso 1 1 calc R . .
C41 C 0.0362(3) 0.3419(3) 0.4000(3) 0.0324(6) Uani 1 1 d D A 1
F41A F -0.0543(2) 0.3313(3) 0.4533(2) 0.0791(10) Uani 1 1 d D A 1
F41B F 0.0074(3) 0.2233(2) 0.3347(3) 0.0906(12) Uani 1 1 d D A 1
F41C F -0.0005(2) 0.4168(2) 0.3281(2) 0.0493(5) Uani 1 1 d D A 1
C42 C 0.1986(3) 0.3981(3) 0.4829(2) 0.0248(5) Uani 1 1 d . . .
O42 O 0.2809(2) 0.41155(19) 0.42938(17) 0.0257(4) Uani 1 1 d . A .
C43 C 0.2334(3) 0.4255(3) 0.6015(3) 0.0291(6) Uani 1 1 d . A .
H43 H 0.1560 0.4146 0.6269 0.035 Uiso 1 1 calc R . .
C44 C 0.3763(3) 0.4684(3) 0.6860(2) 0.0252(5) Uani 1 1 d . . .
O44 O 0.4920(2) 0.4840(2) 0.67351(17) 0.0266(4) Uani 1 1 d . A .
C45A C 0.3964(3) 0.5013(3) 0.8144(3) 0.0349(6) Uani 0.685(6) 1 d PD A 1
F45A F 0.2840(3) 0.5367(5) 0.8271(3) 0.0566(11) Uani 0.685(6) 1 d PD A 1
F45B F 0.5121(4) 0.6123(3) 0.8742(4) 0.0320(7) Uani 0.685(6) 1 d PD A 1
F45C F 0.4269(9) 0.4092(6) 0.8678(6) 0.095(2) Uani 0.685(6) 1 d PD A 1
C45B C 0.3964(3) 0.5013(3) 0.8144(3) 0.0349(6) Uani 0.315(6) 1 d PD A 2
F45D F 0.2790(7) 0.4537(10) 0.8352(7) 0.0566(11) Uani 0.315(6) 1 d PD A 2
F45E F 0.4750(9) 0.6209(7) 0.8778(10) 0.0320(7) Uani 0.315(6) 1 d PD A 2
F45F F 0.4731(18) 0.4234(16) 0.8610(15) 0.095(2) Uani 0.315(6) 1 d PD A 2
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
N13 Cu1 N13 180.0 2_666 . ?
N13 Cu1 O42 92.18(8) 2_666 . ?
N13 Cu1 O42 87.82(8) . . ?
N13 Cu1 O42 87.82(8) 2_666 2_666 ?
N13 Cu1 O42 92.18(8) . 2_666 ?
O42 Cu1 O42 180.0 . 2_666 ?
N13 Cu1 O44 92.91(8) 2_666 2_666 ?
N13 Cu1 O44 87.09(8) . 2_666 ?
O42 Cu1 O44 93.22(7) . 2_666 ?
O42 Cu1 O44 86.78(7) 2_666 2_666 ?
N13 Cu1 O44 87.09(8) 2_666 . ?
N13 Cu1 O44 92.91(8) . . ?
O42 Cu1 O44 86.78(7) . . ?
O42 Cu1 O44 93.22(7) 2_666 . ?
O44 Cu1 O44 180.00(17) 2_666 . ?
N1S C1S C2S 179.1(3) . . ?
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 . . ?
C12 N11 C19 106.8(2) . . ?
C12 N11 C38 127.4(2) . . ?
C19 N11 C38 125.3(2) . . ?
N13 C12 N11 113.0(2) . . ?
N13 C12 H12 123.5 . . ?
N11 C12 H12 123.5 . . ?
C12 N13 C14 105.2(2) . . ?
C12 N13 Cu1 122.71(17) . . ?
C14 N13 Cu1 131.73(17) . . ?
C19 C14 C15 120.1(2) . . ?
C19 C14 N13 108.7(2) . . ?
C15 C14 N13 131.2(2) . . ?
C16 C15 C14 118.4(2) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C15 C16 C17 120.7(2) . . ?
C15 C16 C20 119.6(2) . . ?
C17 C16 C20 119.7(2) . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 C21 119.4(3) . . ?
C16 C17 C21 119.9(3) . . ?
C17 C18 C19 118.0(2) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 H18 121.0 . . ?
N11 C19 C14 106.4(2) . . ?
N11 C19 C18 131.6(2) . . ?
C14 C19 C18 122.0(2) . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C32 C31 C36 118.9(2) . . ?
C32 C31 C37 123.3(2) . . ?
C36 C31 C37 117.8(2) . . ?
C33 C32 C31 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 121.2(2) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C35 C34 C33 118.9(2) . . ?
C35 C34 C38 121.2(2) . . ?
C33 C34 C38 119.9(2) . . ?
C34 C35 C36 120.2(2) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.7(2) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
O37 C37 N37 121.3(2) . . ?
O37 C37 C31 120.4(2) . . ?
N37 C37 C31 118.4(2) . . ?
C37 N37 H37A 119(2) . . ?
C37 N37 H37B 123(3) . . ?
H37A N37 H37B 117(4) . . ?
N11 C38 C34 110.6(2) . . ?
N11 C38 H38A 109.5 . . ?
C34 C38 H38A 109.5 . . ?
N11 C38 H38B 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
F41B C41 F41C 106.2(3) . . ?
F41B C41 F41A 107.9(3) . . ?
F41C C41 F41A 105.8(2) . . ?
F41B C41 C42 110.3(2) . . ?
F41C C41 C42 112.1(2) . . ?
F41A C41 C42 114.2(3) . . ?
O42 C42 C43 129.7(3) . . ?
O42 C42 C41 112.4(2) . . ?
C43 C42 C41 117.9(2) . . ?
C42 O42 Cu1 126.71(19) . . ?
C42 C43 C44 123.6(3) . . ?
C42 C43 H43 118.2 . . ?
C44 C43 H43 118.2 . . ?
O44 C44 C43 129.4(3) . . ?
O44 C44 C45A 113.6(2) . . ?
C43 C44 C45A 117.0(2) . . ?
C44 O44 Cu1 120.16(18) . . ?
F45C C45A F45B 104.8(5) . . ?
F45C C45A F45A 113.1(4) . . ?
F45B C45A F45A 103.1(3) . . ?
F45C C45A C44 113.6(4) . . ?
F45B C45A C44 109.2(3) . . ?
F45A C45A C44 112.1(3) . . ?
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 N13 1.995(2) 2_666 ?
Cu1 N13 1.995(2) . ?
Cu1 O42 2.027(2) . ?
Cu1 O42 2.027(2) 2_666 ?
Cu1 O44 2.259(2) 2_666 ?
Cu1 O44 2.259(2) . ?
N1S C1S 1.138(4) . ?
C1S C2S 1.458(4) . ?
C2S H2A 0.9800 . ?
C2S H2B 0.9800 . ?
C2S H2C 0.9800 . ?
N11 C12 1.350(3) . ?
N11 C19 1.381(3) . ?
N11 C38 1.459(3) . ?
C12 N13 1.322(3) . ?
C12 H12 0.9500 . ?
N13 C14 1.401(3) . ?
C14 C19 1.392(3) . ?
C14 C15 1.397(3) . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.421(4) . ?
C16 C20 1.505(4) . ?
C17 C18 1.377(4) . ?
C17 C21 1.511(4) . ?
C18 C19 1.397(3) . ?
C18 H18 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 C32 1.390(3) . ?
C31 C36 1.393(4) . ?
C31 C37 1.496(3) . ?
C32 C33 1.382(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(3) . ?
C34 C38 1.516(3) . ?
C35 C36 1.390(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 O37 1.239(3) . ?
C37 N37 1.335(3) . ?
N37 H37A 0.87(4) . ?
N37 H37B 0.74(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C41 F41B 1.311(3) . ?
C41 F41C 1.317(3) . ?
C41 F41A 1.326(3) . ?
C41 C42 1.539(4) . ?
C42 O42 1.256(3) . ?
C42 C43 1.385(4) . ?
C43 C44 1.399(4) . ?
C43 H43 0.9500 . ?
C44 O44 1.236(3) . ?
C44 C45A 1.542(4) . ?
C45A F45C 1.313(5) . ?
C45A F45B 1.347(4) . ?
C45A F45A 1.362(4) . ?
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
N37 H37B N1S 0.74(4) 2.41(4) 3.121(3) 163(4) .
N37 H37A O37 0.87(4) 2.03(4) 2.896(3) 172(3) 2_755
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
C19 N11 C12 N13 -0.7(3) . . . . ?
C38 N11 C12 N13 -173.1(2) . . . . ?
N11 C12 N13 C14 0.2(3) . . . . ?
N11 C12 N13 Cu1 173.61(17) . . . . ?
O42 Cu1 N13 C12 40.6(2) . . . . ?
O42 Cu1 N13 C12 -139.4(2) 2_666 . . . ?
O44 Cu1 N13 C12 -52.8(2) 2_666 . . . ?
O44 Cu1 N13 C12 127.2(2) . . . . ?
O42 Cu1 N13 C14 -147.9(2) . . . . ?
O42 Cu1 N13 C14 32.1(2) 2_666 . . . ?
O44 Cu1 N13 C14 118.7(2) 2_666 . . . ?
O44 Cu1 N13 C14 -61.3(2) . . . . ?
C12 N13 C14 C19 0.4(3) . . . . ?
Cu1 N13 C14 C19 -172.15(17) . . . . ?
C12 N13 C14 C15 179.3(3) . . . . ?
Cu1 N13 C14 C15 6.7(4) . . . . ?
C19 C14 C15 C16 0.9(4) . . . . ?
N13 C14 C15 C16 -177.8(2) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C14 C15 C16 C20 179.2(2) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C20 C16 C17 C18 179.9(3) . . . . ?
C15 C16 C17 C21 179.7(3) . . . . ?
C20 C16 C17 C21 -0.1(4) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C21 C17 C18 C19 -179.2(3) . . . . ?
C12 N11 C19 C14 1.0(3) . . . . ?
C38 N11 C19 C14 173.6(2) . . . . ?
C12 N11 C19 C18 -178.5(3) . . . . ?
C38 N11 C19 C18 -5.9(4) . . . . ?
C15 C14 C19 N11 -179.9(2) . . . . ?
N13 C14 C19 N11 -0.9(3) . . . . ?
C15 C14 C19 C18 -0.3(4) . . . . ?
N13 C14 C19 C18 178.7(2) . . . . ?
C17 C18 C19 N11 178.9(3) . . . . ?
C17 C18 C19 C14 -0.6(4) . . . . ?
C36 C31 C32 C33 1.0(4) . . . . ?
C37 C31 C32 C33 -178.0(2) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C32 C33 C34 C35 -0.8(4) . . . . ?
C32 C33 C34 C38 177.5(3) . . . . ?
C33 C34 C35 C36 1.0(4) . . . . ?
C38 C34 C35 C36 -177.3(3) . . . . ?
C34 C35 C36 C31 -0.1(4) . . . . ?
C32 C31 C36 C35 -0.8(4) . . . . ?
C37 C31 C36 C35 178.3(2) . . . . ?
C32 C31 C37 O37 174.0(3) . . . . ?
C36 C31 C37 O37 -5.1(4) . . . . ?
C32 C31 C37 N37 -5.5(4) . . . . ?
C36 C31 C37 N37 175.5(2) . . . . ?
C12 N11 C38 C34 109.8(3) . . . . ?
C19 N11 C38 C34 -61.3(3) . . . . ?
C35 C34 C38 N11 126.1(3) . . . . ?
C33 C34 C38 N11 -52.1(3) . . . . ?
F41B C41 C42 O42 61.0(3) . . . . ?
F41C C41 C42 O42 -57.1(3) . . . . ?
F41A C41 C42 O42 -177.4(3) . . . . ?
F41B C41 C42 C43 -118.8(3) . . . . ?
F41C C41 C42 C43 123.1(3) . . . . ?
F41A C41 C42 C43 2.8(4) . . . . ?
C43 C42 O42 Cu1 -7.5(4) . . . . ?
C41 C42 O42 Cu1 172.77(16) . . . . ?
N13 Cu1 O42 C42 -71.7(2) 2_666 . . . ?
N13 Cu1 O42 C42 108.3(2) . . . . ?
O44 Cu1 O42 C42 -164.7(2) 2_666 . . . ?
O44 Cu1 O42 C42 15.3(2) . . . . ?
O42 C42 C43 C44 -4.1(5) . . . . ?
C41 C42 C43 C44 175.7(3) . . . . ?
C42 C43 C44 O44 -3.4(5) . . . . ?
C42 C43 C44 C45A 177.0(3) . . . . ?
C43 C44 O44 Cu1 17.8(4) . . . . ?
C45A C44 O44 Cu1 -162.62(17) . . . . ?
N13 Cu1 O44 C44 72.6(2) 2_666 . . . ?
N13 Cu1 O44 C44 -107.4(2) . . . . ?
O42 Cu1 O44 C44 -19.8(2) . . . . ?
O42 Cu1 O44 C44 160.2(2) 2_666 . . . ?
O44 C44 C45A F45C -75.3(5) . . . . ?
C43 C44 C45A F45C 104.3(5) . . . . ?
O44 C44 C45A F45B 41.3(4) . . . . ?
C43 C44 C45A F45B -139.1(3) . . . . ?
O44 C44 C45A F45A 154.9(3) . . . . ?
C43 C44 C45A F45A -25.4(4) . . . . ?
