#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:48:10 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179129 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/91/4309160.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_4309160
loop_
_publ_author_name
'Christer B. Aakeröy'
'Nate Schultheiss'
'John Desper'
_publ_section_title
;
Directed Supramolecular Assembly of Infinite 1-D M(II)-Containing Chains (M
= Cu, Co, Ni) Using Structurally Bifunctional Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4983
_journal_page_last               4991
_journal_paper_doi               10.1021/ic048405y
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
;
(C5 H1 O2 F6)2 (C10 H10 N4)2 Cu1 (C2 H4 Cl2)
;
_chemical_formula_sum            'C32 H26 Cl2 Cu F12 N8 O4'
_chemical_formula_weight         949.05
_chemical_name_systematic
;
bis(F6-acac)bis[3-(2-amino-4-methylpyrimidin-6-yl)pyridine]copper(II)
1,2-dichloroethane
;
_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                113.0810(10)
_cell_angle_beta                 94.4120(10)
_cell_angle_gamma                103.8330(10)
_cell_formula_units_Z            1
_cell_length_a                   8.2843(4)
_cell_length_b                   10.8750(5)
_cell_length_c                   11.7573(6)
_cell_measurement_reflns_used    6400
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.20
_cell_volume                     928.76(8)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10734
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             477
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0376
_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)+(0.0700P)²+0.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                4874
_reflns_number_total             5322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048405ysi20041112_023350_3.cif
_cod_data_source_block           9
_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_cell_volume        928.75(8)
_cod_database_code               4309160
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
Cl1 Cl 0.74485(6) 0.10269(5) 0.62015(4) 0.03823(12) Uani 1 1 d . . .
C1A C 0.5842(3) 0.0176(2) 0.4810(2) 0.0305(6) Uiso 0.840(7) 1 d P . 1
H1A H 0.5847 0.0800 0.4382 0.037 Uiso 0.840(7) 1 calc PR . 1
H1B H 0.6054 -0.0688 0.4220 0.037 Uiso 0.840(7) 1 calc PR . 1
C1B C 0.5229(15) 0.0278(12) 0.5693(11) 0.034(3) Uiso 0.160(7) 1 d P . 2
H1C H 0.4842 -0.0488 0.5956 0.040 Uiso 0.160(7) 1 calc PR . 2
H1D H 0.4654 0.0995 0.6093 0.040 Uiso 0.160(7) 1 calc PR . 2
Cu1 Cu 0.0000 0.0000 0.0000 0.01709(8) Uani 1 2 d S . .
C11 C -0.38822(18) 0.17901(17) -0.05013(15) 0.0236(3) Uani 1 1 d . . .
F1 F -0.43085(14) 0.22508(14) 0.06291(11) 0.0420(3) Uani 1 1 d . . .
F2 F -0.41168(13) 0.26368(13) -0.10210(12) 0.0392(3) Uani 1 1 d . . .
F3 F -0.49676(12) 0.05359(12) -0.12119(12) 0.0376(3) Uani 1 1 d . . .
C12 C -0.20579(17) 0.16913(15) -0.03787(13) 0.0193(3) Uani 1 1 d . . .
O12 O -0.19038(13) 0.08239(12) 0.00470(10) 0.0218(2) Uani 1 1 d . . .
C13 C -0.08716(18) 0.25279(16) -0.07421(15) 0.0230(3) Uani 1 1 d . . .
H13 H -0.1221 0.3139 -0.1036 0.028 Uiso 1 1 calc R . .
C14 C 0.08331(17) 0.25161(15) -0.06969(13) 0.0203(3) Uani 1 1 d . . .
O14 O 0.15736(12) 0.18815(11) -0.02752(10) 0.0216(2) Uani 1 1 d . . .
C15 C 0.19308(19) 0.33712(18) -0.12924(17) 0.0278(3) Uani 1 1 d . . .
F4 F 0.2271(2) 0.25095(15) -0.23514(12) 0.0564(4) Uani 1 1 d . . .
F5 F 0.12195(17) 0.42113(19) -0.1572(2) 0.0747(6) Uani 1 1 d . . .
F6 F 0.34091(13) 0.41549(12) -0.05459(12) 0.0391(3) Uani 1 1 d . . .
N21 N 0.78854(16) 0.44504(13) 0.54377(12) 0.0229(2) Uani 1 1 d . . .
C22 C 0.72227(18) 0.39308(16) 0.41951(14) 0.0225(3) Uani 1 1 d . . .
N22 N 0.82996(18) 0.41631(17) 0.34464(14) 0.0313(3) Uani 1 1 d . . .
H22A H 0.928(3) 0.452(3) 0.379(2) 0.038 Uiso 1 1 d . . .
H22B H 0.793(3) 0.381(2) 0.267(2) 0.038 Uiso 1 1 d . . .
N23 N 0.55961(15) 0.32374(13) 0.36396(11) 0.0215(2) Uani 1 1 d . . .
C24 C 0.45199(17) 0.30857(14) 0.44059(13) 0.0192(3) Uani 1 1 d . . .
C25 C 0.50703(19) 0.36010(15) 0.57005(13) 0.0216(3) Uani 1 1 d . . .
H25 H 0.4301 0.3488 0.6236 0.026 Uiso 1 1 calc R . .
C26 C 0.67879(19) 0.42877(15) 0.61810(13) 0.0211(3) Uani 1 1 d . . .
C27 C 0.7477(2) 0.49098(17) 0.75668(14) 0.0278(3) Uani 1 1 d . . .
H27A H 0.6730 0.4422 0.7962 0.042 Uiso 1 1 calc R . .
H27B H 0.7540 0.5903 0.7941 0.042 Uiso 1 1 calc R . .
H27C H 0.8612 0.4811 0.7703 0.042 Uiso 1 1 calc R . .
N31 N 0.06435(15) 0.10020(13) 0.18819(11) 0.0192(2) Uani 1 1 d . . .
C32 C 0.22626(17) 0.16659(14) 0.24852(13) 0.0186(2) Uani 1 1 d . . .
H32 H 0.3129 0.1665 0.2001 0.022 Uiso 1 1 calc R . .
C33 C 0.27170(17) 0.23562(14) 0.37965(13) 0.0197(3) Uani 1 1 d . . .
C34 C 0.1425(2) 0.23428(18) 0.44912(15) 0.0271(3) Uani 1 1 d . . .
H34 H 0.1684 0.2795 0.5385 0.033 Uiso 1 1 calc R . .
C35 C -0.0236(2) 0.16634(19) 0.38638(16) 0.0297(3) Uani 1 1 d . . .
H35 H -0.1128 0.1651 0.4324 0.036 Uiso 1 1 calc R . .
C36 C -0.05880(18) 0.10045(17) 0.25658(15) 0.0249(3) Uani 1 1 d . . .
H36 H -0.1732 0.0539 0.2142 0.030 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'
Cl Cl 0.1484 0.1585 '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
C1B Cl1 C1A 38.4(4) . . ?
C1A C1A Cl1 108.07(19) 2_656 . ?
C1A C1A H1A 110.1 2_656 . ?
Cl1 C1A H1A 110.1 . . ?
C1A C1A H1B 110.1 2_656 . ?
Cl1 C1A H1B 110.1 . . ?
H1A C1A H1B 108.4 . . ?
C1B C1B Cl1 110.4(11) 2_656 . ?
C1B C1B H1C 109.6 2_656 . ?
Cl1 C1B H1C 109.6 . . ?
C1B C1B H1D 109.6 2_656 . ?
Cl1 C1B H1D 109.6 . . ?
H1C C1B H1D 108.1 . . ?
O12 Cu1 O12 180.00(6) 2 . ?
O12 Cu1 N31 89.71(5) 2 2 ?
O12 Cu1 N31 90.29(5) . 2 ?
O12 Cu1 N31 90.29(5) 2 . ?
O12 Cu1 N31 89.71(5) . . ?
N31 Cu1 N31 180.00(11) 2 . ?
O12 Cu1 O14 93.46(4) 2 . ?
O12 Cu1 O14 86.54(4) . . ?
N31 Cu1 O14 87.06(4) 2 . ?
N31 Cu1 O14 92.94(4) . . ?
O12 Cu1 O14 86.54(4) 2 2 ?
O12 Cu1 O14 93.46(4) . 2 ?
N31 Cu1 O14 92.94(4) 2 2 ?
N31 Cu1 O14 87.06(4) . 2 ?
O14 Cu1 O14 180.00(5) . 2 ?
F2 C11 F3 106.95(13) . . ?
F2 C11 F1 107.65(13) . . ?
F3 C11 F1 107.71(13) . . ?
F2 C11 C12 113.70(12) . . ?
F3 C11 C12 110.39(13) . . ?
F1 C11 C12 110.21(12) . . ?
O12 C12 C13 130.25(13) . . ?
O12 C12 C11 112.04(12) . . ?
C13 C12 C11 117.71(13) . . ?
C12 O12 Cu1 126.92(9) . . ?
C12 C13 C14 123.18(13) . . ?
C12 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
O14 C14 C13 129.01(13) . . ?
O14 C14 C15 114.46(13) . . ?
C13 C14 C15 116.50(13) . . ?
C14 O14 Cu1 119.01(9) . . ?
F6 C15 F5 107.04(15) . . ?
F6 C15 F4 106.27(14) . . ?
F5 C15 F4 107.51(17) . . ?
F6 C15 C14 111.65(13) . . ?
F5 C15 C14 114.18(13) . . ?
F4 C15 C14 109.79(13) . . ?
C26 N21 C22 116.08(12) . . ?
N23 C22 N22 116.80(13) . . ?
N23 C22 N21 126.54(14) . . ?
N22 C22 N21 116.63(13) . . ?
C22 N22 H22A 114.8(18) . . ?
C22 N22 H22B 118.5(17) . . ?
H22A N22 H22B 126(2) . . ?
C24 N23 C22 116.19(12) . . ?
N23 C24 C25 121.70(13) . . ?
N23 C24 C33 116.15(12) . . ?
C25 C24 C33 122.14(13) . . ?
C26 C25 C24 117.60(13) . . ?
C26 C25 H25 121.2 . . ?
C24 C25 H25 121.2 . . ?
N21 C26 C25 121.85(13) . . ?
N21 C26 C27 117.10(13) . . ?
C25 C26 C27 121.03(14) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 N31 C36 118.91(13) . . ?
C32 N31 Cu1 122.33(10) . . ?
C36 N31 Cu1 118.76(10) . . ?
N31 C32 C33 122.50(13) . . ?
N31 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C34 C33 C32 117.85(13) . . ?
C34 C33 C24 122.16(13) . . ?
C32 C33 C24 119.99(13) . . ?
C35 C34 C33 119.29(14) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C36 C35 C34 119.60(14) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
N31 C36 C35 121.85(13) . . ?
N31 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
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
Cl1 C1B 1.770(12) . ?
Cl1 C1A 1.787(2) . ?
C1A C1A 1.506(4) 2_656 ?
C1A H1A 0.9900 . ?
C1A H1B 0.9900 . ?
C1B C1B 1.48(2) 2_656 ?
C1B H1C 0.9900 . ?
C1B H1D 0.9900 . ?
Cu1 O12 1.9859(11) 2 ?
Cu1 O12 1.9859(11) . ?
Cu1 N31 2.0044(12) 2 ?
Cu1 N31 2.0044(12) . ?
Cu1 O14 2.3020(10) . ?
Cu1 O14 2.3020(10) 2 ?
C11 F2 1.3294(18) . ?
C11 F3 1.3309(18) . ?
C11 F1 1.3329(19) . ?
C11 C12 1.540(2) . ?
C12 O12 1.2549(18) . ?
C12 C13 1.3849(19) . ?
C13 C14 1.412(2) . ?
C13 H13 0.9500 . ?
C14 O14 1.2339(18) . ?
C14 C15 1.545(2) . ?
C15 F6 1.3212(19) . ?
C15 F5 1.324(2) . ?
C15 F4 1.332(2) . ?
N21 C26 1.337(2) . ?
N21 C22 1.3550(19) . ?
C22 N23 1.3430(18) . ?
C22 N22 1.350(2) . ?
N22 H22A 0.80(3) . ?
N22 H22B 0.84(3) . ?
N23 C24 1.3429(19) . ?
C24 C25 1.3932(19) . ?
C24 C33 1.4821(19) . ?
C25 C26 1.393(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.499(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N31 C32 1.3463(17) . ?
N31 C36 1.3466(19) . ?
C32 C33 1.397(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.396(2) . ?
C34 C35 1.383(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(2) . ?
C35 H35 0.9500 . ?
C36 H36 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
N22 H22A N21 0.80(3) 2.28(3) 3.0847(19) 174(2) 2_766
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
C1B Cl1 C1A C1A -0.6(6) . . . 2_656 ?
C1A Cl1 C1B C1B 0.6(6) . . . 2_656 ?
F2 C11 C12 O12 -176.15(13) . . . . ?
F3 C11 C12 O12 -55.96(17) . . . . ?
F1 C11 C12 O12 62.89(17) . . . . ?
F2 C11 C12 C13 3.6(2) . . . . ?
F3 C11 C12 C13 123.75(15) . . . . ?
F1 C11 C12 C13 -117.40(15) . . . . ?
C13 C12 O12 Cu1 -15.2(2) . . . . ?
C11 C12 O12 Cu1 164.46(9) . . . . ?
O12 Cu1 O12 C12 0.00(8) 2 . . . ?
N31 Cu1 O12 C12 -66.42(12) 2 . . . ?
N31 Cu1 O12 C12 113.58(12) . . . . ?
O14 Cu1 O12 C12 20.61(12) . . . . ?
O14 Cu1 O12 C12 -159.39(12) 2 . . . ?
O12 C12 C13 C14 0.8(3) . . . . ?
C11 C12 C13 C14 -178.84(14) . . . . ?
C12 C13 C14 O14 -5.3(3) . . . . ?
C12 C13 C14 C15 172.48(14) . . . . ?
C13 C14 O14 Cu1 19.0(2) . . . . ?
C15 C14 O14 Cu1 -158.77(10) . . . . ?
O12 Cu1 O14 C14 157.78(11) 2 . . . ?
O12 Cu1 O14 C14 -22.22(11) . . . . ?
N31 Cu1 O14 C14 68.24(11) 2 . . . ?
N31 Cu1 O14 C14 -111.76(11) . . . . ?
O14 Cu1 O14 C14 0.00(9) 2 . . . ?
O14 C14 C15 F6 -48.83(19) . . . . ?
C13 C14 C15 F6 133.09(15) . . . . ?
O14 C14 C15 F5 -170.42(16) . . . . ?
C13 C14 C15 F5 11.5(2) . . . . ?
O14 C14 C15 F4 68.77(18) . . . . ?
C13 C14 C15 F4 -109.32(17) . . . . ?
C26 N21 C22 N23 -2.2(2) . . . . ?
C26 N21 C22 N22 176.10(15) . . . . ?
N22 C22 N23 C24 -176.20(14) . . . . ?
N21 C22 N23 C24 2.1(2) . . . . ?
C22 N23 C24 C25 -1.0(2) . . . . ?
C22 N23 C24 C33 178.30(13) . . . . ?
N23 C24 C25 C26 0.1(2) . . . . ?
C33 C24 C25 C26 -179.11(13) . . . . ?
C22 N21 C26 C25 1.1(2) . . . . ?
C22 N21 C26 C27 -177.34(14) . . . . ?
C24 C25 C26 N21 -0.2(2) . . . . ?
C24 C25 C26 C27 178.22(14) . . . . ?
O12 Cu1 N31 C32 43.60(11) 2 . . . ?
O12 Cu1 N31 C32 -136.40(11) . . . . ?
N31 Cu1 N31 C32 0.00(7) 2 . . . ?
O14 Cu1 N31 C32 -49.88(11) . . . . ?
O14 Cu1 N31 C32 130.12(11) 2 . . . ?
O12 Cu1 N31 C36 -136.07(12) 2 . . . ?
O12 Cu1 N31 C36 43.93(12) . . . . ?
N31 Cu1 N31 C36 0.00(13) 2 . . . ?
O14 Cu1 N31 C36 130.44(11) . . . . ?
O14 Cu1 N31 C36 -49.56(11) 2 . . . ?
C36 N31 C32 C33 0.2(2) . . . . ?
Cu1 N31 C32 C33 -179.50(10) . . . . ?
N31 C32 C33 C34 0.1(2) . . . . ?
N31 C32 C33 C24 -179.14(13) . . . . ?
N23 C24 C33 C34 -168.36(14) . . . . ?
C25 C24 C33 C34 10.9(2) . . . . ?
N23 C24 C33 C32 10.9(2) . . . . ?
C25 C24 C33 C32 -169.85(14) . . . . ?
C32 C33 C34 C35 -0.4(2) . . . . ?
C24 C33 C34 C35 178.84(15) . . . . ?
C33 C34 C35 C36 0.4(3) . . . . ?
C32 N31 C36 C35 -0.2(2) . . . . ?
Cu1 N31 C36 C35 179.49(13) . . . . ?
C34 C35 C36 N31 -0.1(3) . . . . ?
