#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:00:54 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228008 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/15/7121574.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_7121574
loop_
_publ_author_name
'Nikolayenko, Varvara I.'
'van Wyk, Lisa M.'
'Munro, Orde Q.'
'Barbour, Leonard J.'
_publ_section_title
;
 Supramolecular solvatochromism: mechanistic insight from crystallography,
 spectroscopy and theory.
;
_journal_issue                   51
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6975
_journal_page_last               6978
_journal_paper_doi               10.1039/c8cc02197j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C32 H36 Cl4 Cu2 N8, 0.998(C5 H12)'
_chemical_formula_sum            'C36.99 H47.97 Cl4 Cu2 N8'
_chemical_formula_weight         873.56
_chemical_name_common            6
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-01-23 deposited with the CCDC.
2018-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.452(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.499(4)
_cell_length_b                   13.247(6)
_cell_length_c                   18.335(8)
_cell_measurement_reflns_used    2434
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.609
_cell_measurement_theta_min      2.2315
_cell_volume                     2054.9(16)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX CCD area -detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32277
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.408
_diffrn_reflns_theta_min         1.899
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS, 2016'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       Block
_exptl_crystal_F_000             903.8
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         5121
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0413P)²+2.3511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3688
_reflns_number_total             5121
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc02197j3.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7121568--7121574.cif.'
_cod_original_cell_volume        2055.1(17)
_cod_database_code               7121574
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.654
_shelx_estimated_absorpt_t_max   0.850
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.30893(4) 0.70044(3) 0.09855(2) 0.01774(12) Uani 1 1 d . . . . .
Cl2 Cl 0.17131(9) 0.62988(6) 0.18701(4) 0.02131(18) Uani 1 1 d . . . . .
Cl1 Cl 0.53513(9) 0.64870(6) 0.05479(5) 0.02537(19) Uani 1 1 d . . . . .
N3 N 0.0436(3) 1.38574(19) 0.05799(14) 0.0195(6) Uani 1 1 d . . . . .
N2 N 0.4352(3) 0.9490(2) 0.22791(14) 0.0203(6) Uani 1 1 d . . . . .
N1 N 0.4008(3) 0.8156(2) 0.15650(15) 0.0195(6) Uani 1 1 d . . . . .
N4 N -0.1705(3) 1.34966(19) -0.01422(14) 0.0187(6) Uani 1 1 d . . . . .
C9 C 0.2537(4) 1.2936(2) 0.13628(17) 0.0186(6) Uani 1 1 d . . . . .
C6 C 0.3488(4) 1.1280(2) 0.22587(17) 0.0204(7) Uani 1 1 d . . . . .
C2 C 0.5821(4) 0.9224(2) 0.20840(18) 0.0211(7) Uani 1 1 d . . . . .
H2 H 0.679369 0.955325 0.222782 0.025 Uiso 1 1 calc R U . . .
C7 C 0.4578(4) 1.1793(2) 0.18684(18) 0.0211(7) Uani 1 1 d . . . . .
H7 H 0.565186 1.158430 0.190964 0.025 Uiso 1 1 calc R U . . .
C12 C 0.2098(4) 1.3858(2) 0.08979(18) 0.0204(7) Uani 1 1 d . . . . .
H12A H 0.228997 1.447046 0.120321 0.024 Uiso 1 1 calc R U . . .
H12B H 0.279555 1.389344 0.049581 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3273(4) 0.8837(2) 0.19517(18) 0.0199(7) Uani 1 1 d . . . . .
C8 C 0.4103(4) 1.2608(2) 0.14203(18) 0.0209(7) Uani 1 1 d . . . . .
H8 H 0.485100 1.294229 0.115179 0.025 Uiso 1 1 calc R U . . .
C13 C -0.0753(4) 1.4454(2) 0.08031(18) 0.0213(7) Uani 1 1 d . . . . .
H13 H -0.066339 1.493339 0.119014 0.026 Uiso 1 1 calc R U . . .
C1 C 0.5608(4) 0.8400(2) 0.16466(18) 0.0212(7) Uani 1 1 d . . . . .
H1 H 0.641967 0.804643 0.143100 0.025 Uiso 1 1 calc R U . . .
C11 C 0.1926(4) 1.1605(2) 0.21940(19) 0.0240(7) Uani 1 1 d . . . . .
H11 H 0.117110 1.126269 0.245343 0.029 Uiso 1 1 calc R U . . .
C10 C 0.1454(4) 1.2431(3) 0.17518(19) 0.0248(7) Uani 1 1 d . . . . .
H10 H 0.038457 1.264817 0.171704 0.030 Uiso 1 1 calc R U . . .
C14 C -0.2084(4) 1.4224(2) 0.03610(18) 0.0201(7) Uani 1 1 d . . . . .
H14 H -0.309961 1.451100 0.039101 0.024 Uiso 1 1 calc R U . . .
C5 C 0.4006(4) 1.0376(2) 0.27237(18) 0.0224(7) Uani 1 1 d . . . . .
H5A H 0.496344 1.055542 0.304805 0.027 Uiso 1 1 calc R U . . .
H5B H 0.316232 1.019931 0.303811 0.027 Uiso 1 1 calc R U . . .
C16 C 0.0759(4) 1.2552(3) -0.0386(2) 0.0292(8) Uani 1 1 d . . . . .
H16A H 0.008428 1.197911 -0.054744 0.044 Uiso 1 1 calc R U . . .
H16B H 0.165464 1.231166 -0.005526 0.044 Uiso 1 1 calc R U . . .
H16C H 0.115142 1.287813 -0.081252 0.044 Uiso 1 1 calc R U . . .
C15 C -0.0172(4) 1.3291(2) 0.00063(18) 0.0197(7) Uani 1 1 d . . . . .
C4 C 0.1541(4) 0.8913(3) 0.2016(2) 0.0278(8) Uani 1 1 d . . . . .
H4A H 0.108954 0.944738 0.169076 0.042 Uiso 1 1 calc R U . . .
H4B H 0.136229 0.907440 0.252335 0.042 Uiso 1 1 calc R U . . .
H4C H 0.103348 0.826835 0.187670 0.042 Uiso 1 1 calc R U . . .
C5A C -0.2003(13) 1.0398(10) 0.0219(8) 0.118(5) Uani 0.499(4) 1 d D . P A -1
H5A1 H -0.175110 0.971196 0.039352 0.178 Uiso 0.499(4) 1 calc R U P A -1
H5A2 H -0.132509 1.088203 0.050454 0.178 Uiso 0.499(4) 1 calc R U P A -1
H5A3 H -0.182089 1.045020 -0.029968 0.178 Uiso 0.499(4) 1 calc R U P A -1
C2A C -0.6436(12) 1.0081(12) 0.0032(9) 0.118(5) Uani 0.499(4) 1 d D . P A -1
H2A1 H -0.669392 1.078370 -0.012046 0.142 Uiso 0.499(4) 1 calc R U P A -1
H2A2 H -0.655405 1.001718 0.056207 0.142 Uiso 0.499(4) 1 calc R U P A -1
C1A C -0.754(2) 0.9336(12) -0.0409(9) 0.118(5) Uani 0.499(4) 1 d D . P A -1
H1A1 H -0.736323 0.937365 -0.092791 0.178 Uiso 0.499(4) 1 calc R U P A -1
H1A2 H -0.864497 0.951227 -0.035039 0.178 Uiso 0.499(4) 1 calc R U P A -1
H1A3 H -0.732897 0.864915 -0.022816 0.178 Uiso 0.499(4) 1 calc R U P A -1
C4A C -0.3746(15) 1.0631(9) 0.0310(8) 0.118(5) Uani 0.499(4) 1 d D . P A -1
H4A1 H -0.402918 1.131130 0.011590 0.142 Uiso 0.499(4) 1 calc R U P A -1
H4A2 H -0.393666 1.060928 0.083405 0.142 Uiso 0.499(4) 1 calc R U P A -1
C3A C -0.4736(12) 0.9820(11) -0.0123(9) 0.118(5) Uani 0.499(4) 1 d D . P A -1
H3A1 H -0.460814 0.986192 -0.065305 0.142 Uiso 0.499(4) 1 calc R U P A -1
H3A2 H -0.443835 0.913373 0.005513 0.142 Uiso 0.499(4) 1 calc R U P A -1
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'
Cl Cl 0.1484 0.1585 '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
N4 Cu1 N1 149.21(11) 3_575 .
N4 Cu1 Cl1 94.83(9) 3_575 .
N1 Cu1 Cl1 96.84(9) . .
N4 Cu1 Cl2 96.40(9) 3_575 .
N1 Cu1 Cl2 97.85(9) . .
Cl1 Cu1 Cl2 129.62(4) . .
C15 N3 C13 108.2(3) . .
C15 N3 C12 126.0(3) . .
C13 N3 C12 125.8(3) . .
C3 N2 C2 108.2(3) . .
C3 N2 C5 126.1(3) . .
C2 N2 C5 125.5(3) . .
C3 N1 C1 106.7(3) . .
C3 N1 Cu1 128.7(2) . .
C1 N1 Cu1 124.7(2) . .
C15 N4 C14 106.8(3) . .
C15 N4 Cu1 126.2(2) . 3_575
C14 N4 Cu1 126.5(2) . 3_575
C10 C9 C8 119.1(3) . .
C10 C9 C12 122.5(3) . .
C8 C9 C12 118.4(3) . .
C11 C6 C7 118.6(3) . .
C11 C6 C5 121.2(3) . .
C7 C6 C5 120.1(3) . .
C1 C2 N2 106.7(3) . .
C1 C2 H2 126.7 . .
N2 C2 H2 126.7 . .
C8 C7 C6 120.6(3) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
N3 C12 C9 113.4(3) . .
N3 C12 H12A 108.9 . .
C9 C12 H12A 108.9 . .
N3 C12 H12B 108.9 . .
C9 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
N1 C3 N2 109.5(3) . .
N1 C3 C4 127.0(3) . .
N2 C3 C4 123.5(3) . .
C7 C8 C9 120.5(3) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C14 C13 N3 106.7(3) . .
C14 C13 H13 126.7 . .
N3 C13 H13 126.7 . .
C2 C1 N1 108.9(3) . .
C2 C1 H1 125.5 . .
N1 C1 H1 125.5 . .
C6 C11 C10 120.8(3) . .
C6 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C9 C10 C11 120.5(3) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C13 C14 N4 108.5(3) . .
C13 C14 H14 125.7 . .
N4 C14 H14 125.7 . .
N2 C5 C6 112.4(3) . .
N2 C5 H5A 109.1 . .
C6 C5 H5A 109.1 . .
N2 C5 H5B 109.1 . .
C6 C5 H5B 109.1 . .
H5A C5 H5B 107.9 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N4 C15 N3 109.8(3) . .
N4 C15 C16 126.2(3) . .
N3 C15 C16 124.0(3) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C4A C5A H5A1 109.5 . .
C4A C5A H5A2 109.5 . .
H5A1 C5A H5A2 109.5 . .
C4A C5A H5A3 109.5 . .
H5A1 C5A H5A3 109.5 . .
H5A2 C5A H5A3 109.5 . .
C3A C2A C1A 107.3(11) . .
C3A C2A H2A1 110.3 . .
C1A C2A H2A1 110.3 . .
C3A C2A H2A2 110.3 . .
C1A C2A H2A2 110.3 . .
H2A1 C2A H2A2 108.5 . .
C2A C1A H1A1 109.5 . .
C2A C1A H1A2 109.5 . .
H1A1 C1A H1A2 109.5 . .
C2A C1A H1A3 109.5 . .
H1A1 C1A H1A3 109.5 . .
H1A2 C1A H1A3 109.5 . .
C5A C4A C3A 106.78(19) . .
C5A C4A H4A1 110.4 . .
C3A C4A H4A1 110.4 . .
C5A C4A H4A2 110.4 . .
C3A C4A H4A2 110.4 . .
H4A1 C4A H4A2 108.6 . .
C2A C3A C4A 103.0(8) . .
C2A C3A H3A1 111.2 . .
C4A C3A H3A1 111.2 . .
C2A C3A H3A2 111.2 . .
C4A C3A H3A2 111.2 . .
H3A1 C3A H3A2 109.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.967(3) 3_575
Cu1 N1 1.976(3) .
Cu1 Cl1 2.2590(12) .
Cu1 Cl2 2.2875(11) .
N3 C15 1.354(4) .
N3 C13 1.376(4) .
N3 C12 1.476(4) .
N2 C3 1.359(4) .
N2 C2 1.376(4) .
N2 C5 1.474(4) .
N1 C3 1.338(4) .
N1 C1 1.393(4) .
N4 C15 1.333(4) .
N4 C14 1.393(4) .
C9 C10 1.388(5) .
C9 C8 1.395(4) .
C9 C12 1.516(4) .
C6 C11 1.390(5) .
C6 C7 1.399(5) .
C6 C5 1.511(4) .
C2 C1 1.357(4) .
C2 H2 0.9500 .
C7 C8 1.392(4) .
C7 H7 0.9500 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C3 C4 1.491(5) .
C8 H8 0.9500 .
C13 C14 1.362(4) .
C13 H13 0.9500 .
C1 H1 0.9500 .
C11 C10 1.397(5) .
C11 H11 0.9500 .
C10 H10 0.9500 .
C14 H14 0.9500 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C16 C15 1.486(5) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5A C4A 1.538(2) .
C5A H5A1 0.9800 .
C5A H5A2 0.9800 .
C5A H5A3 0.9800 .
C2A C3A 1.539(2) .
C2A C1A 1.539(2) .
C2A H2A1 0.9900 .
C2A H2A2 0.9900 .
C1A H1A1 0.9800 .
C1A H1A2 0.9800 .
C1A H1A3 0.9800 .
C4A C3A 1.539(2) .
C4A H4A1 0.9900 .
C4A H4A2 0.9900 .
C3A H3A1 0.9900 .
C3A H3A2 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
C12 H12A Cl2 0.99 2.78 3.721(4) 159.5 1_565
C12 H12B Cl1 0.99 2.64 3.609(4) 166.3 3_675
C13 H13 Cl2 0.95 2.90 3.663(3) 137.8 1_565
C1 H1 Cl1 0.95 2.73 3.231(4) 114.0 .
C14 H14 Cl1 0.95 2.96 3.742(3) 140.9 1_465
C14 H14 Cl1 0.95 2.78 3.240(3) 110.4 3_575
C5 H5A Cl2 0.99 2.98 3.843(4) 146.1 2_655
C5 H5A Cl1 0.99 2.89 3.490(4) 119.8 2_655
C4 H4C Cl2 0.98 2.67 3.478(4) 139.7 .
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
C3 N2 C2 C1 -0.8(3) .
C5 N2 C2 C1 -176.8(3) .
C11 C6 C7 C8 -0.5(5) .
C5 C6 C7 C8 178.0(3) .
C15 N3 C12 C9 -75.3(4) .
C13 N3 C12 C9 106.6(3) .
C10 C9 C12 N3 -30.6(4) .
C8 C9 C12 N3 151.8(3) .
C1 N1 C3 N2 -0.7(3) .
Cu1 N1 C3 N2 178.9(2) .
C1 N1 C3 C4 177.9(3) .
Cu1 N1 C3 C4 -2.5(5) .
C2 N2 C3 N1 1.0(4) .
C5 N2 C3 N1 177.0(3) .
C2 N2 C3 C4 -177.7(3) .
C5 N2 C3 C4 -1.7(5) .
C6 C7 C8 C9 1.1(5) .
C10 C9 C8 C7 -0.8(5) .
C12 C9 C8 C7 176.9(3) .
C15 N3 C13 C14 0.9(4) .
C12 N3 C13 C14 179.2(3) .
N2 C2 C1 N1 0.4(4) .
C3 N1 C1 C2 0.2(4) .
Cu1 N1 C1 C2 -179.4(2) .
C7 C6 C11 C10 -0.3(5) .
C5 C6 C11 C10 -178.8(3) .
C8 C9 C10 C11 -0.1(5) .
C12 C9 C10 C11 -177.7(3) .
C6 C11 C10 C9 0.6(5) .
N3 C13 C14 N4 -1.0(4) .
C15 N4 C14 C13 0.7(4) .
Cu1 N4 C14 C13 -172.3(2) 3_575
C3 N2 C5 C6 -80.9(4) .
C2 N2 C5 C6 94.4(4) .
C11 C6 C5 N2 107.8(3) .
C7 C6 C5 N2 -70.7(4) .
C14 N4 C15 N3 -0.2(4) .
Cu1 N4 C15 N3 172.9(2) 3_575
C14 N4 C15 C16 179.6(3) .
Cu1 N4 C15 C16 -7.4(5) 3_575
C13 N3 C15 N4 -0.4(4) .
C12 N3 C15 N4 -178.8(3) .
C13 N3 C15 C16 179.8(3) .
C12 N3 C15 C16 1.5(5) .
C1A C2A C3A C4A 177.4(13) .
C5A C4A C3A C2A 177.2(11) .
