#------------------------------------------------------------------------------
#$Date: 2023-01-28 04:14:05 +0200 (Sat, 28 Jan 2023) $
#$Revision: 280647 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/62/7246207.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_7246207
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_moiety         'C62 H50 Cu2 I2 N8 P2'
_chemical_formula_sum            'C62 H50 Cu2 I2 N8 P2'
_chemical_formula_weight         1349.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-01-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2022-10-28 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                109.563(3)
_cell_angle_beta                 111.852(3)
_cell_angle_gamma                100.786(2)
_cell_formula_units_Z            1
_cell_length_a                   10.8722(10)
_cell_length_b                   12.3493(10)
_cell_length_c                   12.7434(10)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.77
_cell_volume                     1398.1(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0319
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10949
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.002
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.970
_exptl_absorpt_correction_T_max  0.3812
_exptl_absorpt_correction_T_min  0.2755
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       prizm
_exptl_crystal_F_000             672
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.774
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.152
_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     348
_refine_ls_number_reflns         5428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0760P)²+0.5352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1074
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5026
_reflns_number_total             5428
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra06986e2.cif
_cod_data_source_block           a_a
_cod_database_code               7246207
_shelx_shelxl_version_number     2014/7
_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_max   0.798
_shelx_estimated_absorpt_t_min   0.718
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0(10)
 1(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.58754(4) 0.57697(3) 0.47312(3) 0.01623(11) Uani 1 1 d . . . . .
I1 I 0.31023(2) 0.52976(2) 0.37778(2) 0.01836(10) Uani 1 1 d . . . . .
P1 P 0.70603(8) 0.77942(7) 0.58374(7) 0.01502(17) Uani 1 1 d . . . . .
N1 N 0.6323(3) 0.4990(2) 0.3288(3) 0.0181(5) Uani 1 1 d . . . . .
N8 N 0.7040(3) 0.4264(2) -0.0566(3) 0.0191(5) Uani 1 1 d . . . . .
N9 N 0.7798(3) 0.3928(3) -0.1173(3) 0.0199(6) Uani 1 1 d . . . . .
N11 N 0.8741(3) 0.3682(2) 0.0530(2) 0.0184(5) Uani 1 1 d . . . . .
C2 C 0.5433(3) 0.4669(3) 0.2083(3) 0.0182(6) Uani 1 1 d . . . . .
H2 H 0.4493 0.4655 0.1874 0.022 Uiso 1 1 calc R U . . .
C3 C 0.5807(3) 0.4358(3) 0.1130(3) 0.0184(6) Uani 1 1 d . . . . .
H3 H 0.5137 0.4131 0.0287 0.022 Uiso 1 1 calc R U . . .
C4 C 0.7187(3) 0.4381(3) 0.1425(3) 0.0175(6) Uani 1 1 d . . . . .
C5 C 0.8110(3) 0.4690(3) 0.2668(3) 0.0215(7) Uani 1 1 d . . . . .
H5 H 0.9050 0.4697 0.2899 0.026 Uiso 1 1 calc R U . . .
C6 C 0.7648(3) 0.4986(3) 0.3562(3) 0.0211(7) Uani 1 1 d . . . . .
H6 H 0.8290 0.5197 0.4409 0.025 Uiso 1 1 calc R U . . .
C7 C 0.7645(3) 0.4100(3) 0.0448(3) 0.0173(6) Uani 1 1 d . . . . .
C10 C 0.8805(3) 0.3577(3) -0.0521(3) 0.0159(6) Uani 1 1 d . . . . .
C12 C 0.9786(3) 0.3136(3) -0.0931(3) 0.0178(6) Uani 1 1 d . . . . .
C13 C 0.9705(3) 0.2999(3) -0.2088(3) 0.0227(7) Uani 1 1 d . . . . .
H13 H 0.9017 0.3209 -0.2622 0.027 Uiso 1 1 calc R U . . .
C14 C 1.0630(4) 0.2554(3) -0.2461(3) 0.0295(8) Uani 1 1 d . . . . .
H14 H 1.0576 0.2464 -0.3248 0.035 Uiso 1 1 calc R U . . .
C15 C 1.1628(4) 0.2243(3) -0.1689(4) 0.0335(9) Uani 1 1 d . . . . .
H15 H 1.2251 0.1926 -0.1951 0.040 Uiso 1 1 calc R U . . .
C16 C 1.1720(4) 0.2394(3) -0.0531(4) 0.0320(8) Uani 1 1 d . . . . .
H16 H 1.2418 0.2193 0.0006 0.038 Uiso 1 1 calc R U . . .
C17 C 1.0799(4) 0.2835(3) -0.0150(3) 0.0258(7) Uani 1 1 d . . . . .
H17 H 1.0861 0.2930 0.0641 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6506(3) 0.8678(3) 0.4965(3) 0.0169(6) Uani 1 1 d . . . . .
C19 C 0.5691(3) 0.8036(3) 0.3662(3) 0.0227(7) Uani 1 1 d . . . . .
H19 H 0.5452 0.7170 0.3261 0.027 Uiso 1 1 calc R U . . .
C20 C 0.5221(4) 0.8643(3) 0.2939(3) 0.0257(7) Uani 1 1 d . . . . .
H20 H 0.4667 0.8195 0.2049 0.031 Uiso 1 1 calc R U . . .
C21 C 0.5561(4) 0.9897(3) 0.3517(4) 0.0251(7) Uani 1 1 d . . . . .
H21 H 0.5225 1.0312 0.3026 0.030 Uiso 1 1 calc R U . . .
C22 C 0.6397(3) 1.0561(3) 0.4822(4) 0.0239(7) Uani 1 1 d . . . . .
H22 H 0.6638 1.1427 0.5218 0.029 Uiso 1 1 calc R U . . .
C23 C 0.6873(3) 0.9953(3) 0.5539(3) 0.0209(7) Uani 1 1 d . . . . .
H23 H 0.7453 1.0406 0.6426 0.025 Uiso 1 1 calc R U . . .
C24 C 0.6979(3) 0.8536(3) 0.7294(3) 0.0167(6) Uani 1 1 d . . . . .
C25 C 0.5821(3) 0.7956(3) 0.7394(3) 0.0178(6) Uani 1 1 d . . . . .
H25 H 0.5147 0.7178 0.6736 0.021 Uiso 1 1 calc R U . . .
C26 C 0.5653(3) 0.8515(3) 0.8455(3) 0.0214(7) Uani 1 1 d . . . . .
H26 H 0.4867 0.8113 0.8519 0.026 Uiso 1 1 calc R U . . .
C27 C 0.6621(4) 0.9648(3) 0.9412(3) 0.0260(7) Uani 1 1 d . . . . .
H27 H 0.6491 1.0033 1.0125 0.031 Uiso 1 1 calc R U . . .
C28 C 0.7790(4) 1.0227(3) 0.9330(3) 0.0298(8) Uani 1 1 d . . . . .
H28 H 0.8463 1.1004 0.9992 0.036 Uiso 1 1 calc R U . . .
C29 C 0.7974(3) 0.9671(3) 0.8282(3) 0.0235(7) Uani 1 1 d . . . . .
H29 H 0.8779 1.0063 0.8237 0.028 Uiso 1 1 calc R U . . .
C30 C 0.8949(3) 0.8207(3) 0.6324(3) 0.0179(6) Uani 1 1 d . . . . .
C31 C 0.9608(4) 0.8825(4) 0.5836(4) 0.0272(8) Uani 1 1 d . . . . .
H31 H 0.9084 0.9118 0.5282 0.033 Uiso 1 1 calc R U . . .
C32 C 1.1021(4) 0.9018(4) 0.6147(4) 0.0349(9) Uani 1 1 d . . . . .
H32 H 1.1463 0.9449 0.5814 0.042 Uiso 1 1 calc R U . . .
C33 C 1.1788(4) 0.8584(4) 0.6943(4) 0.0289(8) Uani 1 1 d . . . . .
H33 H 1.2752 0.8706 0.7146 0.035 Uiso 1 1 calc R U . . .
C34 C 1.1151(3) 0.7970(3) 0.7444(3) 0.0234(7) Uani 1 1 d . . . . .
H34 H 1.1678 0.7675 0.7994 0.028 Uiso 1 1 calc R U . . .
C35 C 0.9740(3) 0.7791(3) 0.7139(3) 0.0205(6) Uani 1 1 d . . . . .
H35 H 0.9307 0.7377 0.7490 0.025 Uiso 1 1 calc R U . . .
H9 H 0.770(4) 0.394(3) -0.182(4) 0.021(10) Uiso 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'
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
I1 Cu1 Cu1 57.018(14) 2_666 2_666 ?
I1 Cu1 Cu1 58.213(14) . 2_666 ?
I1 Cu1 I1 115.231(14) . 2_666 ?
P1 Cu1 Cu1 127.58(3) . 2_666 ?
P1 Cu1 I1 107.95(3) . 2_666 ?
P1 Cu1 I1 110.21(2) . . ?
N1 Cu1 Cu1 119.65(8) . 2_666 ?
N1 Cu1 I1 102.01(7) . 2_666 ?
N1 Cu1 I1 108.82(8) . . ?
N1 Cu1 P1 112.46(8) . . ?
Cu1 I1 Cu1 64.770(14) . 2_666 ?
C18 P1 Cu1 114.11(11) . . ?
C24 P1 Cu1 116.08(11) . . ?
C24 P1 C18 104.73(14) . . ?
C24 P1 C30 104.20(14) . . ?
C30 P1 Cu1 112.85(10) . . ?
C30 P1 C18 103.56(14) . . ?
C2 N1 Cu1 122.5(2) . . ?
C2 N1 C6 117.2(3) . . ?
C6 N1 Cu1 119.3(2) . . ?
C7 N8 N9 102.0(3) . . ?
N8 N9 H9 127(3) . . ?
C10 N9 N8 111.0(3) . . ?
C10 N9 H9 122(3) . . ?
C10 N11 C7 103.0(3) . . ?
N1 C2 H2 118.2 . . ?
N1 C2 C3 123.6(3) . . ?
C3 C2 H2 118.2 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C7 120.7(3) . . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 C7 121.3(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 H5 120.4 . . ?
N1 C6 C5 123.0(3) . . ?
N1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
N8 C7 N11 115.0(3) . . ?
N8 C7 C4 121.7(3) . . ?
N11 C7 C4 123.2(3) . . ?
N9 C10 C12 124.7(3) . . ?
N11 C10 N9 108.9(3) . . ?
N11 C10 C12 126.4(3) . . ?
C13 C12 C10 121.4(3) . . ?
C17 C12 C10 118.8(3) . . ?
C17 C12 C13 119.8(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 H17 120.1 . . ?
C16 C17 C12 119.7(3) . . ?
C16 C17 H17 120.1 . . ?
C19 C18 P1 117.6(2) . . ?
C19 C18 C23 119.0(3) . . ?
C23 C18 P1 123.4(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C25 C24 P1 117.5(2) . . ?
C29 C24 P1 123.4(2) . . ?
C29 C24 C25 119.0(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C31 C30 P1 122.9(3) . . ?
C31 C30 C35 118.6(3) . . ?
C35 C30 P1 118.3(2) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(3) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 120.9(3) . . ?
C34 C35 H35 119.5 . . ?
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 Cu1 2.8627(8) 2_666 ?
Cu1 I1 2.6900(4) 2_666 ?
Cu1 I1 2.6546(5) . ?
Cu1 P1 2.2316(9) . ?
Cu1 N1 2.050(3) . ?
I1 Cu1 2.6900(4) 2_666 ?
P1 C18 1.831(3) . ?
P1 C24 1.819(3) . ?
P1 C30 1.819(3) . ?
N1 C2 1.339(4) . ?
N1 C6 1.351(4) . ?
N8 N9 1.354(4) . ?
N8 C7 1.318(4) . ?
N9 C10 1.349(4) . ?
N9 H9 0.79(4) . ?
N11 C7 1.367(4) . ?
N11 C10 1.332(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(4) . ?
C4 C5 1.389(5) . ?
C4 C7 1.468(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(4) . ?
C6 H6 0.9500 . ?
C10 C12 1.466(4) . ?
C12 C13 1.393(5) . ?
C12 C17 1.389(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(5) . ?
C18 C23 1.396(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(4) . ?
C24 C29 1.398(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(5) . ?
C30 C35 1.393(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(4) . ?
C35 H35 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
Cu1 P1 C18 C19 -15.2(3) . . . . ?
Cu1 P1 C18 C23 165.6(2) . . . . ?
Cu1 P1 C24 C25 -23.8(3) . . . . ?
Cu1 P1 C24 C29 159.1(2) . . . . ?
Cu1 P1 C30 C31 111.1(3) . . . . ?
Cu1 P1 C30 C35 -63.1(3) . . . . ?
Cu1 N1 C2 C3 167.6(2) . . . . ?
Cu1 N1 C6 C5 -167.9(3) . . . . ?
P1 C18 C19 C20 179.4(3) . . . . ?
P1 C18 C23 C22 -178.9(2) . . . . ?
P1 C24 C25 C26 -176.1(2) . . . . ?
P1 C24 C29 C28 175.3(3) . . . . ?
P1 C30 C31 C32 -173.9(3) . . . . ?
P1 C30 C35 C34 173.5(3) . . . . ?
N1 C2 C3 C4 -0.4(5) . . . . ?
N8 N9 C10 N11 -0.5(4) . . . . ?
N8 N9 C10 C12 178.7(3) . . . . ?
N9 N8 C7 N11 0.0(4) . . . . ?
N9 N8 C7 C4 178.5(3) . . . . ?
N9 C10 C12 C13 -2.7(5) . . . . ?
N9 C10 C12 C17 178.3(3) . . . . ?
N11 C10 C12 C13 176.3(3) . . . . ?
N11 C10 C12 C17 -2.7(5) . . . . ?
C2 N1 C6 C5 1.1(5) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C2 C3 C4 C7 -177.8(3) . . . . ?
C3 C4 C5 C6 -1.5(5) . . . . ?
C3 C4 C7 N8 25.7(5) . . . . ?
C3 C4 C7 N11 -156.0(3) . . . . ?
C4 C5 C6 N1 0.1(5) . . . . ?
C5 C4 C7 N8 -153.7(3) . . . . ?
C5 C4 C7 N11 24.7(5) . . . . ?
C6 N1 C2 C3 -1.0(5) . . . . ?
C7 N8 N9 C10 0.2(3) . . . . ?
C7 N11 C10 N9 0.4(3) . . . . ?
C7 N11 C10 C12 -178.7(3) . . . . ?
C7 C4 C5 C6 177.9(3) . . . . ?
C10 N11 C7 N8 -0.3(4) . . . . ?
C10 N11 C7 C4 -178.8(3) . . . . ?
C10 C12 C13 C14 -178.6(3) . . . . ?
C10 C12 C17 C16 178.8(3) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C13 C12 C17 C16 -0.3(5) . . . . ?
C13 C14 C15 C16 -1.0(6) . . . . ?
C14 C15 C16 C17 1.1(6) . . . . ?
C15 C16 C17 C12 -0.5(5) . . . . ?
C17 C12 C13 C14 0.4(5) . . . . ?
C18 P1 C24 C25 103.0(2) . . . . ?
C18 P1 C24 C29 -74.1(3) . . . . ?
C18 P1 C30 C31 -12.8(3) . . . . ?
C18 P1 C30 C35 173.0(3) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C19 C18 C23 C22 1.8(4) . . . . ?
C19 C20 C21 C22 1.2(5) . . . . ?
C20 C21 C22 C23 -0.7(5) . . . . ?
C21 C22 C23 C18 -0.9(4) . . . . ?
C23 C18 C19 C20 -1.3(5) . . . . ?
C24 P1 C18 C19 -143.2(2) . . . . ?
C24 P1 C18 C23 37.6(3) . . . . ?
C24 P1 C30 C31 -122.1(3) . . . . ?
C24 P1 C30 C35 63.7(3) . . . . ?
C24 C25 C26 C27 0.4(5) . . . . ?
C25 C24 C29 C28 -1.8(5) . . . . ?
C25 C26 C27 C28 -1.3(5) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C27 C28 C29 C24 0.9(5) . . . . ?
C29 C24 C25 C26 1.1(4) . . . . ?
C30 P1 C18 C19 107.9(3) . . . . ?
C30 P1 C18 C23 -71.4(3) . . . . ?
C30 P1 C24 C25 -148.6(2) . . . . ?
C30 P1 C24 C29 34.3(3) . . . . ?
C30 C31 C32 C33 0.6(6) . . . . ?
C31 C30 C35 C34 -0.9(5) . . . . ?
C31 C32 C33 C34 -0.9(6) . . . . ?
C32 C33 C34 C35 0.3(6) . . . . ?
C33 C34 C35 C30 0.7(5) . . . . ?
C35 C30 C31 C32 0.3(5) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0(10)
2 1(10)
