#------------------------------------------------------------------------------
#$Date: 2023-01-28 04:14:05 +0200 (Sat, 28 Jan 2023) $
#$Revision: 280647 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/62/7246209.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_7246209
loop_
_publ_author_name
'Gusev, Alexey'
'Kiskin, Mikhail'
'Braga, Elena'
'Zamnius, Ekaterina'
'Kryukova, Mariya'
'Karaush-Karmazin, Nataliya'
'Baryshnikov, Glib'
'Minaev, Boris'
'Linert, Wolfgang'
_publ_section_title
;
 Structure and emission properties of dinuclear copper(i) complexes with
 pyridyltriazole
;
_journal_issue                   6
_journal_name_full               'RSC Advances'
_journal_page_first              3899
_journal_page_last               3909
_journal_paper_doi               10.1039/D2RA06986E
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C62 H50 Cl6 Cu2 I2 N10 P2'
_chemical_formula_weight         1590.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-28 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.454(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.091(4)
_cell_length_b                   8.3928(14)
_cell_length_c                   28.914(5)
_cell_measurement_reflns_used    3054
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.22
_cell_measurement_theta_min      2.55
_cell_volume                     6366.1(18)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1259
_diffrn_reflns_av_unetI/netI     0.1256
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            25120
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.378
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.989
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3152
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.323
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0878
_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)+(0.1090P)²+3.5100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2193
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4294
_reflns_number_total             6517
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra06986e2.cif
_cod_data_source_block           cup
_cod_original_cell_volume        6365.9(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7246209
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.54383(4) 0.95714(14) 0.53582(4) 0.0251(3) Uani 1 1 d . . . . .
N1 N 0.5333(3) 0.8173(10) 0.5915(3) 0.0287(19) Uani 1 1 d . . . . .
N2 N 0.5557(3) 0.4064(9) 0.7293(3) 0.0242(18) Uani 1 1 d . . . . .
N3 N 0.5739(3) 0.5320(9) 0.8013(3) 0.0284(19) Uani 1 1 d . . . . .
N4 N 0.5643(3) 0.6374(9) 0.7646(3) 0.0280(19) Uani 1 1 d . . . . .
H4 H 0.569(4) 0.745(12) 0.774(4) 0.034 Uiso 1 1 d . U . . .
N5 N 0.5732(4) -0.0433(10) 0.7956(3) 0.035(2) Uani 1 1 d . . . . .
C1 C 0.5389(4) 0.6595(11) 0.5933(3) 0.026(2) Uani 1 1 d . . . . .
H1 H 0.539703 0.605220 0.564656 0.031 Uiso 1 1 calc R U . . .
C1S C 0.7164(6) 0.810(2) 0.7790(6) 0.088(6) Uani 1 1 d . . . . .
H1S H 0.754085 0.795878 0.784721 0.105 Uiso 1 1 calc R U . . .
C2 C 0.5435(4) 0.5702(11) 0.6342(3) 0.025(2) Uani 1 1 d . . . . .
H2 H 0.546224 0.457480 0.633307 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5441(4) 0.6487(12) 0.6770(3) 0.027(2) Uani 1 1 d . . . . .
C4 C 0.5347(4) 0.8116(11) 0.6747(4) 0.031(2) Uani 1 1 d . . . . .
H4A H 0.531517 0.867342 0.702343 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5300(4) 0.8928(11) 0.6323(3) 0.025(2) Uani 1 1 d . . . . .
H5 H 0.524336 1.004533 0.631565 0.031 Uiso 1 1 calc R U . . .
C6 C 0.5542(3) 0.5640(11) 0.7226(3) 0.024(2) Uani 1 1 d . . . . .
C7 C 0.5686(3) 0.3939(11) 0.7786(3) 0.025(2) Uani 1 1 d . . . . .
C8 C 0.5755(4) 0.2385(11) 0.8026(4) 0.024(2) Uani 1 1 d . . . . .
C9 C 0.5675(4) 0.1001(11) 0.7760(4) 0.034(2) Uani 1 1 d . . . . .
H9 H 0.557500 0.108119 0.742152 0.041 Uiso 1 1 calc R U . . .
C10 C 0.5866(4) -0.0538(12) 0.8430(4) 0.035(3) Uani 1 1 d . . . . .
H10 H 0.590218 -0.156853 0.856998 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5954(4) 0.0751(12) 0.8724(3) 0.031(2) Uani 1 1 d . . . . .
H11 H 0.605277 0.062318 0.906133 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5897(4) 0.2264(12) 0.8519(3) 0.029(2) Uani 1 1 d . . . . .
H12 H 0.595331 0.319207 0.871310 0.035 Uiso 1 1 calc R U . . .
C13 C 0.6752(4) 0.9061(12) 0.5570(4) 0.029(2) Uani 1 1 d . . . . .
C14 C 0.6691(4) 0.7722(12) 0.5275(4) 0.033(2) Uani 1 1 d . . . . .
H14 H 0.638662 0.758108 0.503157 0.040 Uiso 1 1 calc R U . . .
C15 C 0.7074(4) 0.6605(13) 0.5339(4) 0.041(3) Uani 1 1 d . . . . .
H15 H 0.703162 0.570399 0.513426 0.049 Uiso 1 1 calc R U . . .
C16 C 0.7518(4) 0.6765(14) 0.5694(4) 0.041(3) Uani 1 1 d . . . . .
H16 H 0.778134 0.599567 0.572863 0.049 Uiso 1 1 calc R U . . .
C17 C 0.7575(4) 0.8079(13) 0.6003(4) 0.038(3) Uani 1 1 d . . . . .
H17 H 0.787058 0.818277 0.626012 0.046 Uiso 1 1 calc R U . . .
C18 C 0.7193(4) 0.9226(12) 0.5928(4) 0.030(2) Uani 1 1 d . . . . .
H18 H 0.723580 1.014122 0.612735 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6410(3) 1.1892(12) 0.5954(4) 0.027(2) Uani 1 1 d . . . . .
C20 C 0.6354(4) 1.1394(13) 0.6407(3) 0.032(2) Uani 1 1 d . . . . .
H20 H 0.623881 1.034127 0.644036 0.038 Uiso 1 1 calc R U . . .
C21 C 0.6457(4) 1.2363(14) 0.6792(4) 0.041(3) Uani 1 1 d . . . . .
H21 H 0.644069 1.197110 0.709610 0.049 Uiso 1 1 calc R U . . .
C22 C 0.6590(5) 1.3971(15) 0.6737(4) 0.049(3) Uani 1 1 d . . . . .
H22 H 0.663607 1.468669 0.699877 0.059 Uiso 1 1 calc R U . . .
C23 C 0.6653(4) 1.4496(14) 0.6307(4) 0.044(3) Uani 1 1 d . . . . .
H23 H 0.676279 1.555422 0.627074 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6553(4) 1.3448(12) 0.5927(4) 0.034(2) Uani 1 1 d . . . . .
H24 H 0.658534 1.383113 0.562653 0.041 Uiso 1 1 calc R U . . .
C25 C 0.6351(4) 1.1707(11) 0.4961(4) 0.028(2) Uani 1 1 d . . . . .
C26 C 0.6801(4) 1.1637(12) 0.4817(4) 0.033(2) Uani 1 1 d . . . . .
H26 H 0.706134 1.091764 0.497188 0.039 Uiso 1 1 calc R U . . .
C27 C 0.6880(4) 1.2598(13) 0.4451(4) 0.039(3) Uani 1 1 d . . . . .
H27 H 0.719198 1.253571 0.435886 0.047 Uiso 1 1 calc R U . . .
C28 C 0.6506(4) 1.3639(12) 0.4223(3) 0.030(2) Uani 1 1 d . . . . .
H28 H 0.655963 1.430882 0.397472 0.036 Uiso 1 1 calc R U . . .
C29 C 0.6045(4) 1.3700(13) 0.4361(3) 0.036(3) Uani 1 1 d . . . . .
H29 H 0.578430 1.440893 0.420260 0.043 Uiso 1 1 calc R U . . .
C30 C 0.5969(4) 1.2768(13) 0.4714(4) 0.037(3) Uani 1 1 d . . . . .
H30 H 0.565286 1.282100 0.479912 0.045 Uiso 1 1 calc R U . . .
I1 I 0.51356(2) 0.78043(7) 0.45863(2) 0.0254(2) Uani 1 1 d . . . . .
Cl1 Cl 0.6937(2) 0.6510(10) 0.8033(2) 0.160(3) Uani 1 1 d . . . . .
Cl2 Cl 0.6916(3) 0.8180(6) 0.71927(18) 0.159(3) Uani 1 1 d . . . . .
Cl3 Cl 0.70526(19) 0.9984(9) 0.8037(2) 0.153(3) Uani 1 1 d . . . . .
P1 P 0.62330(10) 1.0527(3) 0.54552(9) 0.0244(6) Uani 1 1 d . . . . .
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'
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'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 '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
N1 Cu1 P1 114.8(2) . . ?
N1 Cu1 I1 105.4(2) . . ?
P1 Cu1 I1 113.10(8) . . ?
N1 Cu1 I1 102.8(2) . 5_676 ?
P1 Cu1 I1 104.30(8) . 5_676 ?
I1 Cu1 I1 116.34(4) . 5_676 ?
N1 Cu1 Cu1 117.4(2) . 5_676 ?
P1 Cu1 Cu1 127.13(9) . 5_676 ?
I1 Cu1 Cu1 59.71(4) . 5_676 ?
I1 Cu1 Cu1 56.63(4) 5_676 5_676 ?
C1 N1 C5 117.4(8) . . ?
C1 N1 Cu1 123.9(7) . . ?
C5 N1 Cu1 117.5(6) . . ?
C6 N2 C7 102.4(7) . . ?
C7 N3 N4 101.9(8) . . ?
C6 N4 N3 111.6(8) . . ?
C6 N4 H4 133(6) . . ?
N3 N4 H4 115(6) . . ?
C9 N5 C10 118.3(9) . . ?
N1 C1 C2 123.9(9) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
Cl1 C1S Cl2 111.4(10) . . ?
Cl1 C1S Cl3 114.6(10) . . ?
Cl2 C1S Cl3 107.8(11) . . ?
Cl1 C1S H1S 107.6 . . ?
Cl2 C1S H1S 107.6 . . ?
Cl3 C1S H1S 107.6 . . ?
C1 C2 C3 118.8(9) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 117.3(9) . . ?
C2 C3 C6 121.8(9) . . ?
C4 C3 C6 120.9(9) . . ?
C5 C4 C3 120.3(9) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
N1 C5 C4 121.9(9) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
N4 C6 N2 109.6(8) . . ?
N4 C6 C3 123.2(8) . . ?
N2 C6 C3 127.2(9) . . ?
N3 C7 N2 114.4(8) . . ?
N3 C7 C8 123.9(9) . . ?
N2 C7 C8 121.6(8) . . ?
C12 C8 C9 118.4(9) . . ?
C12 C8 C7 121.5(9) . . ?
C9 C8 C7 120.1(9) . . ?
N5 C9 C8 122.8(10) . . ?
N5 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
N5 C10 C11 123.5(9) . . ?
N5 C10 H10 118.2 . . ?
C11 C10 H10 118.2 . . ?
C10 C11 C12 118.3(9) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C8 C12 C11 118.6(9) . . ?
C8 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C18 C13 C14 119.2(9) . . ?
C18 C13 P1 123.3(8) . . ?
C14 C13 P1 117.5(8) . . ?
C15 C14 C13 119.8(10) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 121.4(11) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 119.3(10) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 118.9(10) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C13 C18 C17 121.3(10) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C24 C19 C20 115.5(9) . . ?
C24 C19 P1 125.4(8) . . ?
C20 C19 P1 118.7(8) . . ?
C21 C20 C19 122.4(10) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C20 C21 C22 119.1(11) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 120.1(11) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 118.2(11) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C19 C24 C23 124.3(10) . . ?
C19 C24 H24 117.8 . . ?
C23 C24 H24 117.8 . . ?
C26 C25 C30 117.5(10) . . ?
C26 C25 P1 123.3(8) . . ?
C30 C25 P1 119.1(8) . . ?
C27 C26 C25 121.2(10) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C26 120.1(10) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.1(10) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 120.8(10) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C25 121.3(10) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
Cu1 I1 Cu1 63.66(4) . 5_676 ?
C19 P1 C25 102.5(5) . . ?
C19 P1 C13 104.0(4) . . ?
C25 P1 C13 103.2(4) . . ?
C19 P1 Cu1 112.4(3) . . ?
C25 P1 Cu1 116.4(3) . . ?
C13 P1 Cu1 116.7(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 N1 2.069(8) . ?
Cu1 P1 2.249(3) . ?
Cu1 I1 2.6344(13) . ?
Cu1 I1 2.7239(14) 5_676 ?
Cu1 Cu1 2.827(2) 5_676 ?
N1 C1 1.333(12) . ?
N1 C5 1.361(12) . ?
N2 C6 1.335(11) . ?
N2 C7 1.382(12) . ?
N3 C7 1.322(12) . ?
N3 N4 1.357(10) . ?
N4 C6 1.326(12) . ?
N4 H4 0.94(10) . ?
N5 C9 1.322(13) . ?
N5 C10 1.330(12) . ?
C1 C2 1.379(12) . ?
C1 H1 0.9500 . ?
C1S Cl1 1.691(19) . ?
C1S Cl2 1.691(18) . ?
C1S Cl3 1.793(18) . ?
C1S H1S 1.0000 . ?
C2 C3 1.399(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(14) . ?
C3 C6 1.463(13) . ?
C4 C5 1.380(13) . ?
C4 H4A 0.9500 . ?
C5 H5 0.9500 . ?
C7 C8 1.468(13) . ?
C8 C12 1.385(13) . ?
C8 C9 1.380(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.361(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(13) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.378(14) . ?
C13 C14 1.395(14) . ?
C13 P1 1.836(10) . ?
C14 C15 1.375(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(14) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.370(14) . ?
C19 C20 1.419(14) . ?
C19 P1 1.810(10) . ?
C20 C21 1.351(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.416(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(14) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.385(13) . ?
C25 C30 1.416(15) . ?
C25 P1 1.830(11) . ?
C26 C27 1.388(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.404(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.342(14) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
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
C7 N3 N4 C6 -0.3(10) . . . . ?
C5 N1 C1 C2 -2.6(14) . . . . ?
Cu1 N1 C1 C2 164.4(7) . . . . ?
N1 C1 C2 C3 -2.2(15) . . . . ?
C1 C2 C3 C4 6.5(14) . . . . ?
C1 C2 C3 C6 -173.6(9) . . . . ?
C2 C3 C4 C5 -6.1(15) . . . . ?
C6 C3 C4 C5 173.9(9) . . . . ?
C1 N1 C5 C4 3.1(14) . . . . ?
Cu1 N1 C5 C4 -164.9(8) . . . . ?
C3 C4 C5 N1 1.4(15) . . . . ?
N3 N4 C6 N2 1.1(11) . . . . ?
N3 N4 C6 C3 -177.9(8) . . . . ?
C7 N2 C6 N4 -1.3(10) . . . . ?
C7 N2 C6 C3 177.7(9) . . . . ?
C2 C3 C6 N4 167.3(9) . . . . ?
C4 C3 C6 N4 -12.8(15) . . . . ?
C2 C3 C6 N2 -11.5(16) . . . . ?
C4 C3 C6 N2 168.4(10) . . . . ?
N4 N3 C7 N2 -0.5(11) . . . . ?
N4 N3 C7 C8 179.7(9) . . . . ?
C6 N2 C7 N3 1.1(11) . . . . ?
C6 N2 C7 C8 -179.0(9) . . . . ?
N3 C7 C8 C12 -1.9(15) . . . . ?
N2 C7 C8 C12 178.3(9) . . . . ?
N3 C7 C8 C9 177.8(10) . . . . ?
N2 C7 C8 C9 -2.0(14) . . . . ?
C10 N5 C9 C8 0.8(16) . . . . ?
C12 C8 C9 N5 -0.5(16) . . . . ?
C7 C8 C9 N5 179.8(10) . . . . ?
C9 N5 C10 C11 -0.9(17) . . . . ?
N5 C10 C11 C12 0.6(17) . . . . ?
C9 C8 C12 C11 0.2(15) . . . . ?
C7 C8 C12 C11 179.9(9) . . . . ?
C10 C11 C12 C8 -0.3(15) . . . . ?
C18 C13 C14 C15 -1.4(16) . . . . ?
P1 C13 C14 C15 178.5(8) . . . . ?
C13 C14 C15 C16 0.9(17) . . . . ?
C14 C15 C16 C17 1.4(17) . . . . ?
C15 C16 C17 C18 -3.2(17) . . . . ?
C14 C13 C18 C17 -0.4(16) . . . . ?
P1 C13 C18 C17 179.6(8) . . . . ?
C16 C17 C18 C13 2.7(16) . . . . ?
C24 C19 C20 C21 -3.1(15) . . . . ?
P1 C19 C20 C21 -177.2(8) . . . . ?
C19 C20 C21 C22 4.9(17) . . . . ?
C20 C21 C22 C23 -5.2(18) . . . . ?
C21 C22 C23 C24 3.9(18) . . . . ?
C20 C19 C24 C23 1.7(16) . . . . ?
P1 C19 C24 C23 175.4(9) . . . . ?
C22 C23 C24 C19 -2.3(18) . . . . ?
C30 C25 C26 C27 1.5(15) . . . . ?
P1 C25 C26 C27 -177.7(8) . . . . ?
C25 C26 C27 C28 -0.3(16) . . . . ?
C26 C27 C28 C29 -0.8(16) . . . . ?
C27 C28 C29 C30 0.6(16) . . . . ?
C28 C29 C30 C25 0.6(17) . . . . ?
C26 C25 C30 C29 -1.6(16) . . . . ?
P1 C25 C30 C29 177.5(9) . . . . ?
C24 C19 P1 C25 4.7(10) . . . . ?
C20 C19 P1 C25 178.1(8) . . . . ?
C24 C19 P1 C13 111.9(9) . . . . ?
C20 C19 P1 C13 -74.6(8) . . . . ?
C24 C19 P1 Cu1 -121.0(8) . . . . ?
C20 C19 P1 Cu1 52.5(8) . . . . ?
C26 C25 P1 C19 94.9(9) . . . . ?
C30 C25 P1 C19 -84.3(9) . . . . ?
C26 C25 P1 C13 -13.0(10) . . . . ?
C30 C25 P1 C13 167.9(8) . . . . ?
C26 C25 P1 Cu1 -142.1(8) . . . . ?
C30 C25 P1 Cu1 38.7(9) . . . . ?
C18 C13 P1 C19 -8.2(10) . . . . ?
C14 C13 P1 C19 171.9(8) . . . . ?
C18 C13 P1 C25 98.5(9) . . . . ?
C14 C13 P1 C25 -81.4(9) . . . . ?
C18 C13 P1 Cu1 -132.6(8) . . . . ?
C14 C13 P1 Cu1 47.5(9) . . . . ?
