#------------------------------------------------------------------------------
#$Date: 2022-05-06 21:53:38 +0300 (Fri, 06 May 2022) $
#$Revision: 275130 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/99/7009984.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_7009984
loop_
_publ_author_name
'Maekawa, Masahiko'
'Konaka, Hisashi'
'Suenaga, Yusaku'
'Kuroda-Sowa, Takayoshi'
'Munakata, Megumu'
_publ_section_title
;
 A variety of one-, two- and three-dimensional copper(I) and silver(I)
 co-ordination polymers assembled by 1,4-bis(4-pyridyl)butadiyne and
 1,4-bis(2-pyridyl)butadiyne
;
_journal_coden_ASTM              JCSDAA
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4160
_journal_page_last               4166
_journal_paper_doi               10.1039/b005006g
_journal_year                    2000
_chemical_formula_moiety         'C46 H34 Cu2 F12 N8 O2 P2 '
_chemical_formula_sum            'C46 H34 Cu2 F12 N8 O2 P2'
_chemical_formula_weight         1147.85
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                113.349(1)
_cell_angle_beta                 91.187(2)
_cell_angle_gamma                106.020(1)
_cell_formula_units_Z            2
_cell_length_a                   12.639(2)
_cell_length_b                   15.558(2)
_cell_length_c                   16.5787(5)
_cell_measurement_reflns_used    12379
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_volume                     2845.4(6)
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SAPI91
_diffrn_measurement_device_type  'Quantum CCD/Rigaku AFC7'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12379
_diffrn_reflns_theta_max         27.54
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       capillary
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.66
_refine_ls_extinction_coef       0.0338
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²l³/sin(2q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     650
_refine_ls_number_reflns         6748
_refine_ls_R_factor_gt           0.1110
_refine_ls_shift/su_max          -0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[s²(Fo²) + (0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3583
_reflns_number_gt                6748
_reflns_number_total             12379
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b005006g.txt
_cod_data_source_block           1
_cod_original_cell_volume        2845.3(5)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C46 H34 Cu2 F12 N8 O2 P2 '
_cod_database_code               7009984
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu(1) Cu 0.26858(6) 0.27291(7) 0.27037(5) 0.0692(3) Uani 1.00 d . . .
Cu(2) Cu -0.55621(6) 0.71118(6) -0.08855(5) 0.0673(3) Uani 1.00 d . . .
P(1) P 0.4570(3) 0.3082(2) 0.6601(3) 0.138(1) Uani 1.00 d . . .
P(2) P 0.2077(3) -0.0395(2) -0.1407(3) 0.155(2) Uani 1.00 d . . .
F(1) F 0.371(1) 0.232(1) 0.589(1) 0.38(1) Uani 1.00 d . . .
F(2) F 0.552(1) 0.375(1) 0.719(1) 0.311(9) Uani 1.00 d . . .
F(3) F 0.516(2) 0.231(1) 0.6341(8) 0.34(1) Uani 1.00 d . . .
F(4) F 0.382(2) 0.372(1) 0.6918(9) 0.34(1) Uani 1.00 d . . .
F(5) F 0.480(2) 0.348(1) 0.5932(9) 0.308(8) Uani 1.00 d . . .
F(6) F 0.432(1) 0.276(2) 0.733(2) 0.35(1) Uani 1.00 d . . .
F(7) F 0.226(1) -0.1121(7) -0.2306(6) 0.266(7) Uani 1.00 d . . .
F(8) F 0.189(1) 0.0377(6) -0.0553(10) 0.247(6) Uani 1.00 d . . .
F(9) F 0.141(1) -0.1277(8) -0.132(1) 0.38(1) Uani 1.00 d . . .
F(10) F 0.270(2) 0.0483(7) -0.1594(9) 0.39(1) Uani 1.00 d . . .
F(11) F 0.110(2) -0.040(2) -0.185(2) 0.62(3) Uani 1.00 d . . .
F(12) F 0.3006(9) -0.037(1) -0.0948(8) 0.285(8) Uani 1.00 d . . .
O(1) O 0.367(3) 0.009(1) 0.356(3) 0.65(3) Uani 1.00 d . . .
O(2) O 0.062(2) 0.151(1) 0.760(2) 0.59(3) Uani 1.00 d . . .
N(1) N 0.2014(4) 0.3444(4) 0.2134(3) 0.065(1) Uani 1.00 d . . .
N(2) N -0.4316(4) 0.6626(4) -0.0633(4) 0.065(1) Uani 1.00 d . . .
N(3) N 0.1716(5) 0.2692(4) 0.3721(3) 0.069(1) Uani 1.00 d . . .
N(4) N -0.3614(4) 0.2706(4) 0.9765(3) 0.064(1) Uani 1.00 d . . .
N(5) N 0.4287(4) 0.3185(4) 0.3283(4) 0.065(1) Uani 1.00 d . . .
N(6) N 1.3164(4) 0.6385(4) 0.8088(3) 0.064(1) Uani 1.00 d . . .
N(7) N 0.2107(6) 0.1295(6) 0.1846(5) 0.092(2) Uani 1.00 d . . .
N(8) N -0.4883(5) 0.8429(5) -0.0928(4) 0.076(2) Uani 1.00 d . . .
C(1) C 0.2327(6) 0.4410(6) 0.2412(5) 0.074(2) Uani 1.00 d . . .
C(2) C 0.1759(6) 0.4904(6) 0.2118(5) 0.079(2) Uani 1.00 d . . .
C(3) C 0.0780(5) 0.4373(6) 0.1541(4) 0.066(2) Uani 1.00 d . . .
C(4) C 0.0457(6) 0.3371(6) 0.1241(5) 0.079(2) Uani 1.00 d . . .
C(5) C 0.1072(6) 0.2935(5) 0.1560(5) 0.075(2) Uani 1.00 d . . .
C(6) C -0.4447(6) 0.5694(6) -0.0805(6) 0.083(2) Uani 1.00 d . . .
C(7) C -0.3676(7) 0.5387(6) -0.0485(6) 0.091(2) Uani 1.00 d . . .
C(8) C -0.2724(6) 0.6075(6) 0.0061(5) 0.070(2) Uani 1.00 d . . .
C(9) C -0.2584(6) 0.7031(6) 0.0235(6) 0.082(2) Uani 1.00 d . . .
C(10) C -0.3391(6) 0.7268(5) -0.0132(5) 0.077(2) Uani 1.00 d . . .
C(11) C 0.0106(6) 0.4819(6) 0.1239(5) 0.074(2) Uani 1.00 d . . .
C(12) C -0.0509(6) 0.5167(6) 0.0985(5) 0.081(2) Uani 1.00 d . . .
C(13) C -0.1251(6) 0.5500(6) 0.0689(6) 0.083(2) Uani 1.00 d . . .
C(14) C -0.1916(7) 0.5762(7) 0.0406(5) 0.084(2) Uani 1.00 d . . .
C(15) C 0.0622(6) 0.2544(8) 0.3592(5) 0.091(3) Uani 1.00 d . . .
C(16) C -0.0077(6) 0.2465(7) 0.4204(6) 0.088(2) Uani 1.00 d . . .
C(17) C 0.0375(6) 0.2529(6) 0.4998(4) 0.074(2) Uani 1.00 d . . .
C(18) C 0.1501(7) 0.2705(7) 0.5132(5) 0.090(2) Uani 1.00 d . . .
C(19) C 0.2127(6) 0.2763(7) 0.4485(5) 0.087(2) Uani 1.00 d . . .
C(20) C -0.2523(5) 0.2824(6) 0.9814(4) 0.077(2) Uani 1.00 d . . .
C(21) C -0.1910(6) 0.2776(7) 0.9126(5) 0.081(2) Uani 1.00 d . . .
C(22) C -0.2464(6) 0.2575(5) 0.8316(4) 0.070(2) Uani 1.00 d . . .
C(23) C -0.3602(7) 0.2421(7) 0.8246(4) 0.084(2) Uani 1.00 d . . .
C(24) C -0.4139(6) 0.2502(7) 0.8974(5) 0.083(2) Uani 1.00 d . . .
C(25) C -0.0281(7) 0.2483(6) 0.5691(5) 0.079(2) Uani 1.00 d . . .
C(26) C -0.0804(7) 0.2504(6) 0.6284(5) 0.080(2) Uani 1.00 d . . .
C(27) C -0.1392(7) 0.2504(6) 0.6970(5) 0.081(2) Uani 1.00 d . . .
C(28) C -0.1884(7) 0.2518(6) 0.7577(5) 0.077(2) Uani 1.00 d . . .
C(29) C 0.4918(7) 0.4117(6) 0.3598(6) 0.092(2) Uani 1.00 d . . .
C(30) C 0.5928(6) 0.4481(7) 0.4113(7) 0.095(3) Uani 1.00 d . . .
C(31) C 0.6339(5) 0.3845(6) 0.4307(4) 0.076(2) Uani 1.00 d . . .
C(32) C 0.5707(7) 0.2872(7) 0.3957(7) 0.098(3) Uani 1.00 d . . .
C(33) C 0.4708(6) 0.2571(6) 0.3434(6) 0.088(2) Uani 1.00 d . . .
C(34) C 1.2644(6) 0.5433(5) 0.7742(5) 0.074(2) Uani 1.00 d . . .
C(35) C 1.1669(7) 0.4983(6) 0.7140(5) 0.082(2) Uani 1.00 d . . .
C(36) C 1.1194(5) 0.5536(6) 0.6902(4) 0.069(2) Uani 1.00 d . . .
C(37) C 1.1730(6) 0.6540(6) 0.7251(5) 0.073(2) Uani 1.00 d . . .
C(38) C 1.2700(6) 0.6932(5) 0.7843(5) 0.073(2) Uani 1.00 d . . .
C(39) C 0.7415(6) 0.4191(7) 0.4857(5) 0.084(2) Uani 1.00 d . . .
C(40) C 0.8298(6) 0.4479(7) 0.5309(5) 0.084(2) Uani 1.00 d . . .
C(41) C 0.9277(6) 0.4827(6) 0.5838(5) 0.083(2) Uani 1.00 d . . .
C(42) C 1.0164(6) 0.5113(6) 0.6307(4) 0.080(2) Uani 1.00 d . . .
C(43) C 0.1606(9) 0.0512(8) 0.1440(9) 0.116(3) Uani 1.00 d . . .
C(44) C 0.099(1) -0.0495(10) 0.086(2) 0.213(9) Uani 1.00 d . . .
C(45) C -0.4581(6) 0.9147(6) -0.1010(5) 0.077(2) Uani 1.00 d . . .
C(46) C -0.4194(9) 1.0073(7) -0.1061(7) 0.108(3) Uani 1.00 d . . .
H(1) H 0.2978 0.4789 0.2839 0.0888 Uiso 1.00 calc . . .
H(2) H 0.2044 0.5597 0.2313 0.0954 Uiso 1.00 calc . . .
H(3) H -0.0190 0.2976 0.0813 0.0943 Uiso 1.00 calc . . .
H(4) H 0.0814 0.2240 0.1363 0.0904 Uiso 1.00 calc . . .
H(5) H -0.5109 0.5210 -0.1168 0.0995 Uiso 1.00 calc . . .
H(6) H -0.3801 0.4707 -0.0641 0.1091 Uiso 1.00 calc . . .
H(7) H -0.1937 0.7533 0.0606 0.0979 Uiso 1.00 calc . . .
H(8) H -0.3266 0.7941 -0.0014 0.0922 Uiso 1.00 calc . . .
H(9) H 0.0305 0.2491 0.3043 0.1091 Uiso 1.00 calc . . .
H(10) H -0.0849 0.2368 0.4082 0.1058 Uiso 1.00 calc . . .
H(11) H 0.1850 0.2788 0.5682 0.1085 Uiso 1.00 calc . . .
H(12) H 0.2901 0.2861 0.4594 0.1046 Uiso 1.00 calc . . .
H(13) H -0.2137 0.2950 1.0367 0.0919 Uiso 1.00 calc . . .
H(14) H -0.1131 0.2879 0.9209 0.0973 Uiso 1.00 calc . . .
H(15) H -0.4014 0.2258 0.7692 0.1009 Uiso 1.00 calc . . .
H(16) H -0.4916 0.2408 0.8910 0.1002 Uiso 1.00 calc . . .
H(17) H 0.4648 0.4560 0.3456 0.1103 Uiso 1.00 calc . . .
H(18) H 0.6339 0.5160 0.4334 0.1144 Uiso 1.00 calc . . .
H(19) H 0.5963 0.2409 0.4077 0.1171 Uiso 1.00 calc . . .
H(20) H 0.4301 0.1890 0.3170 0.1062 Uiso 1.00 calc . . .
H(21) H 1.2954 0.5030 0.7915 0.0893 Uiso 1.00 calc . . .
H(22) H 1.1340 0.4289 0.6898 0.0986 Uiso 1.00 calc . . .
H(23) H 1.1433 0.6954 0.7084 0.0877 Uiso 1.00 calc . . .
H(24) H 1.3053 0.7623 0.8087 0.0870 Uiso 1.00 calc . . .
H(25) H 0.0522 -0.0782 0.1190 0.2553 Uiso 1.00 calc . . .
H(26) H 0.0554 -0.0512 0.0383 0.2553 Uiso 1.00 calc . . .
H(27) H 0.1499 -0.0855 0.0642 0.2553 Uiso 1.00 calc . . .
H(28) H -0.3448 1.0401 -0.0770 0.1300 Uiso 1.00 calc . . .
H(29) H -0.4225 0.9970 -0.1666 0.1300 Uiso 1.00 calc . . .
H(30) H -0.4652 1.0464 -0.0780 0.1300 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.320 1.265
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(1) Cu(1) N(3) 103.6(3) . 1_555 1_555 yes
N(1) Cu(1) N(5) 125.3(2) . 1_555 1_555 yes
N(1) Cu(1) N(7) 105.0(3) . 1_555 1_555 yes
N(3) Cu(1) N(5) 105.3(2) . 1_555 1_555 yes
N(3) Cu(1) N(7) 99.3(3) . 1_555 1_555 yes
N(5) Cu(1) N(7) 114.8(3) . 1_555 1_555 yes
N(2) Cu(2) N(4) 103.0(3) . 1_555 2_466 yes
N(2) Cu(2) N(6) 127.2(2) . 1_555 1_354 yes
N(2) Cu(2) N(8) 108.6(3) . 1_555 1_555 yes
N(4) Cu(2) N(6) 102.9(2) . 2_466 1_354 yes
N(4) Cu(2) N(8) 110.0(2) . 2_466 1_555 yes
N(6) Cu(2) N(8) 104.4(3) . 1_354 1_555 yes
F(1) P(1) F(2) 169(1) . 1_555 1_555 yes
F(1) P(1) F(3) 83.2(10) . 1_555 1_555 yes
F(1) P(1) F(4) 92.4(10) . 1_555 1_555 yes
F(1) P(1) F(5) 82(1) . 1_555 1_555 yes
F(1) P(1) F(6) 100(1) . 1_555 1_555 yes
F(2) P(1) F(3) 88.4(10) . 1_555 1_555 yes
F(2) P(1) F(4) 96.9(9) . 1_555 1_555 yes
F(2) P(1) F(5) 93(1) . 1_555 1_555 yes
F(2) P(1) F(6) 84.3(10) . 1_555 1_555 yes
F(3) P(1) F(4) 168(1) . 1_555 1_555 yes
F(3) P(1) F(5) 102(1) . 1_555 1_555 yes
F(3) P(1) F(6) 82(1) . 1_555 1_555 yes
F(4) P(1) F(5) 86(1) . 1_555 1_555 yes
F(4) P(1) F(6) 88(1) . 1_555 1_555 yes
F(5) P(1) F(6) 174(1) . 1_555 1_555 yes
F(7) P(2) F(8) 175.4(9) . 1_555 1_555 yes
F(7) P(2) F(9) 84.9(9) . 1_555 1_555 yes
F(7) P(2) F(10) 91.2(8) . 1_555 1_555 yes
F(7) P(2) F(11) 88(1) . 1_555 1_555 yes
F(7) P(2) F(12) 93.9(9) . 1_555 1_555 yes
F(8) P(2) F(9) 98.6(9) . 1_555 1_555 yes
F(8) P(2) F(10) 85.1(8) . 1_555 1_555 yes
F(8) P(2) F(11) 88(1) . 1_555 1_555 yes
F(8) P(2) F(12) 89.0(8) . 1_555 1_555 yes
F(9) P(2) F(10) 173(1) . 1_555 1_555 yes
F(9) P(2) F(11) 87(1) . 1_555 1_555 yes
F(9) P(2) F(12) 91(1) . 1_555 1_555 yes
F(10) P(2) F(11) 87(1) . 1_555 1_555 yes
F(10) P(2) F(12) 93(1) . 1_555 1_555 yes
F(11) P(2) F(12) 177(1) . 1_555 1_555 yes
Cu(1) N(1) C(1) 123.9(5) . 1_555 1_555 yes
Cu(1) N(1) C(5) 118.2(6) . 1_555 1_555 yes
C(1) N(1) C(5) 116.6(8) . 1_555 1_555 yes
Cu(2) N(2) C(6) 123.5(4) . 1_555 1_555 yes
Cu(2) N(2) C(10) 119.1(6) . 1_555 1_555 yes
C(6) N(2) C(10) 116.3(7) . 1_555 1_555 yes
Cu(1) N(3) C(15) 120.6(5) . 1_555 1_555 yes
Cu(1) N(3) C(19) 123.0(5) . 1_555 1_555 yes
C(15) N(3) C(19) 116.3(7) . 1_555 1_555 yes
Cu(2) N(4) C(20) 121.8(5) . 2_466 1_555 yes
Cu(2) N(4) C(24) 122.1(5) . 2_466 1_555 yes
C(20) N(4) C(24) 116.0(6) . 1_555 1_555 yes
Cu(1) N(5) C(29) 122.5(6) . 1_555 1_555 yes
Cu(1) N(5) C(33) 120.2(4) . 1_555 1_555 yes
C(29) N(5) C(33) 117.0(7) . 1_555 1_555 yes
Cu(2) N(6) C(34) 125.5(6) . 1_756 1_555 yes
Cu(2) N(6) C(38) 117.0(4) . 1_756 1_555 yes
C(34) N(6) C(38) 116.6(6) . 1_555 1_555 yes
Cu(1) N(7) C(43) 166.7(9) . 1_555 1_555 yes
Cu(2) N(8) C(45) 173.7(6) . 1_555 1_555 yes
N(1) C(1) C(2) 123.8(6) . 1_555 1_555 yes
C(1) C(2) C(3) 118.9(7) . 1_555 1_555 yes
C(2) C(3) C(4) 117.6(8) . 1_555 1_555 yes
C(2) C(3) C(11) 123.0(7) . 1_555 1_555 yes
C(4) C(3) C(11) 119.4(6) . 1_555 1_555 yes
C(3) C(4) C(5) 119.9(6) . 1_555 1_555 yes
N(1) C(5) C(4) 123.0(7) . 1_555 1_555 yes
N(2) C(6) C(7) 123.6(6) . 1_555 1_555 yes
C(6) C(7) C(8) 119.4(8) . 1_555 1_555 yes
C(7) C(8) C(9) 117.2(9) . 1_555 1_555 yes
C(7) C(8) C(14) 119.8(8) . 1_555 1_555 yes
C(9) C(8) C(14) 123.0(6) . 1_555 1_555 yes
C(8) C(9) C(10) 119.4(6) . 1_555 1_555 yes
N(2) C(10) C(9) 124.1(8) . 1_555 1_555 yes
C(3) C(11) C(12) 177.0(8) . 1_555 1_555 yes
C(11) C(12) C(13) 176.2(8) . 1_555 1_555 yes
C(12) C(13) C(14) 177.8(8) . 1_555 1_555 yes
C(8) C(14) C(13) 179.8(8) . 1_555 1_555 yes
N(3) C(15) C(16) 124.3(8) . 1_555 1_555 yes
C(15) C(16) C(17) 118.2(8) . 1_555 1_555 yes
C(16) C(17) C(18) 116.9(7) . 1_555 1_555 yes
C(16) C(17) C(25) 122.4(7) . 1_555 1_555 yes
C(18) C(17) C(25) 120.5(7) . 1_555 1_555 yes
C(17) C(18) C(19) 120.8(8) . 1_555 1_555 yes
N(3) C(19) C(18) 123.4(7) . 1_555 1_555 yes
N(4) C(20) C(21) 125.4(7) . 1_555 1_555 yes
C(20) C(21) C(22) 117.8(7) . 1_555 1_555 yes
C(21) C(22) C(23) 117.6(7) . 1_555 1_555 yes
C(21) C(22) C(28) 121.0(7) . 1_555 1_555 yes
C(23) C(22) C(28) 121.5(7) . 1_555 1_555 yes
C(22) C(23) C(24) 120.4(7) . 1_555 1_555 yes
N(4) C(24) C(23) 122.8(7) . 1_555 1_555 yes
C(17) C(25) C(26) 176.2(9) . 1_555 1_555 yes
C(25) C(26) C(27) 178(1) . 1_555 1_555 yes
C(26) C(27) C(28) 178.7(7) . 1_555 1_555 yes
C(22) C(28) C(27) 177.8(9) . 1_555 1_555 yes
N(5) C(29) C(30) 124(1) . 1_555 1_555 yes
C(29) C(30) C(31) 118.5(8) . 1_555 1_555 yes
C(30) C(31) C(32) 117.6(7) . 1_555 1_555 yes
C(30) C(31) C(39) 121.1(7) . 1_555 1_555 yes
C(32) C(31) C(39) 121.3(10) . 1_555 1_555 yes
C(31) C(32) C(33) 119(1) . 1_555 1_555 yes
N(5) C(33) C(32) 122.8(7) . 1_555 1_555 yes
N(6) C(34) C(35) 123.8(9) . 1_555 1_555 yes
C(34) C(35) C(36) 119.5(7) . 1_555 1_555 yes
C(35) C(36) C(37) 117.8(6) . 1_555 1_555 yes
C(35) C(36) C(42) 121.8(7) . 1_555 1_555 yes
C(37) C(36) C(42) 120.3(9) . 1_555 1_555 yes
C(36) C(37) C(38) 119.2(9) . 1_555 1_555 yes
N(6) C(38) C(37) 123.0(7) . 1_555 1_555 yes
C(31) C(39) C(40) 179(1) . 1_555 1_555 yes
C(39) C(40) C(41) 177.9(9) . 1_555 1_555 yes
C(40) C(41) C(42) 177(1) . 1_555 1_555 yes
C(36) C(42) C(41) 174.8(9) . 1_555 1_555 yes
N(7) C(43) C(44) 176(1) . 1_555 1_555 yes
N(8) C(45) C(46) 176.9(8) . 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu(1) N(1) 2.043(8) . . yes
Cu(1) N(3) 2.115(6) . . yes
Cu(1) N(5) 2.027(5) . . yes
Cu(1) N(7) 2.019(7) . . yes
Cu(2) N(2) 2.027(7) . . yes
Cu(2) N(4) 2.107(6) . 2_466 yes
Cu(2) N(6) 2.030(5) . 1_354 yes
Cu(2) N(8) 2.022(8) . . yes
P(1) F(1) 1.45(2) . . yes
P(1) F(2) 1.39(1) . . yes
P(1) F(3) 1.51(2) . . yes
P(1) F(4) 1.51(2) . . yes
P(1) F(5) 1.47(2) . . yes
P(1) F(6) 1.48(3) . . yes
P(2) F(7) 1.54(1) . . yes
P(2) F(8) 1.53(1) . . yes
P(2) F(9) 1.46(2) . . yes
P(2) F(10) 1.53(2) . . yes
P(2) F(11) 1.41(3) . . yes
P(2) F(12) 1.37(1) . . yes
N(1) C(1) 1.32(1) . . yes
N(1) C(5) 1.336(8) . . yes
N(2) C(6) 1.32(1) . . yes
N(2) C(10) 1.309(7) . . yes
N(3) C(15) 1.336(10) . . yes
N(3) C(19) 1.31(1) . . yes
N(4) C(20) 1.336(9) . . yes
N(4) C(24) 1.33(1) . . yes
N(5) C(29) 1.325(10) . . yes
N(5) C(33) 1.31(1) . . yes
N(6) C(34) 1.315(9) . . yes
N(6) C(38) 1.33(1) . . yes
N(7) C(43) 1.12(1) . . yes
N(8) C(45) 1.14(1) . . yes
C(1) C(2) 1.39(1) . . yes
C(2) C(3) 1.375(9) . . yes
C(3) C(4) 1.37(1) . . yes
C(3) C(11) 1.43(1) . . yes
C(4) C(5) 1.38(1) . . yes
C(6) C(7) 1.37(1) . . yes
C(7) C(8) 1.375(9) . . yes
C(8) C(9) 1.36(1) . . yes
C(8) C(14) 1.44(1) . . yes
C(9) C(10) 1.38(1) . . yes
C(11) C(12) 1.21(1) . . yes
C(12) C(13) 1.36(1) . . yes
C(13) C(14) 1.19(2) . . yes
C(15) C(16) 1.38(1) . . yes
C(16) C(17) 1.38(1) . . yes
C(17) C(18) 1.37(1) . . yes
C(17) C(25) 1.44(1) . . yes
C(18) C(19) 1.36(1) . . yes
C(20) C(21) 1.38(1) . . yes
C(21) C(22) 1.38(1) . . yes
C(22) C(23) 1.39(1) . . yes
C(22) C(28) 1.43(1) . . yes
C(23) C(24) 1.38(1) . . yes
C(25) C(26) 1.19(1) . . yes
C(26) C(27) 1.37(1) . . yes
C(27) C(28) 1.19(1) . . yes
C(29) C(30) 1.36(1) . . yes
C(30) C(31) 1.37(2) . . yes
C(31) C(32) 1.37(1) . . yes
C(31) C(39) 1.458(10) . . yes
C(32) C(33) 1.37(1) . . yes
C(34) C(35) 1.39(1) . . yes
C(35) C(36) 1.34(1) . . yes
C(36) C(37) 1.38(1) . . yes
C(36) C(42) 1.435(9) . . yes
C(37) C(38) 1.378(10) . . yes
C(39) C(40) 1.20(1) . . yes
C(40) C(41) 1.34(1) . . yes
C(41) C(42) 1.215(10) . . yes
C(43) C(44) 1.44(2) . . yes
C(45) C(46) 1.42(2) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
F(2) C(1) 3.19(2) . 2_666 ?
F(2) C(2) 3.39(1) . 2_666 ?
F(2) C(6) 3.49(2) . 1_656 ?
F(2) C(23) 3.55(2) . 1_655 ?
F(3) C(23) 3.42(2) . 1_655 ?
F(4) C(34) 3.25(2) . 1_455 ?
F(5) C(29) 3.41(2) . 2_666 ?
F(5) C(30) 3.56(3) . 2_666 ?
F(6) C(23) 3.28(3) . 1_655 ?
F(6) C(24) 3.54(3) . 1_655 ?
F(7) C(37) 3.28(1) . 1_444 ?
F(7) C(38) 3.33(2) . 1_444 ?
F(8) C(10) 3.33(1) . 2_565 ?
F(9) C(5) 3.37(2) . 2_555 ?
F(9) C(37) 3.42(2) . 1_444 ?
F(9) C(38) 3.45(2) . 1_444 ?
F(9) C(4) 3.51(2) . 2_555 ?
F(10) C(10) 3.39(1) . 2_565 ?
F(11) C(44) 3.47(3) . 2_555 ?
F(11) C(43) 3.48(3) . 2_555 ?
F(11) C(15) 3.51(2) . 2_555 ?
F(12) C(45) 3.30(1) . 2_565 ?
F(12) C(45) 3.33(2) . 1_645 ?
F(12) C(46) 3.43(2) . 2_565 ?
F(12) C(46) 3.44(2) . 1_645 ?
F(12) N(8) 3.57(1) . 2_565 ?
N(4) N(6) 3.235(7) . 2_667 ?
N(6) N(8) 3.202(7) . 1_756 ?
N(6) C(20) 3.397(9) . 2_667 ?
N(7) C(45) 3.58(1) . 2_565 ?
C(1) C(41) 3.57(1) . 2_666 ?
C(2) C(41) 3.57(1) . 2_666 ?
C(3) C(14) 3.51(1) . 2_565 ?
C(5) C(9) 3.58(1) . 2_565 ?
C(11) C(13) 3.45(1) . 2_565 ?
C(11) C(35) 3.51(1) . 2_666 ?
C(11) C(14) 3.60(1) . 2_565 ?
C(12) C(12) 3.43(2) . 2_565 ?
C(12) C(35) 3.53(1) . 2_666 ?
C(12) C(20) 3.550(10) . 1_554 ?
C(31) C(37) 3.58(1) . 2_766 ?
C(36) C(39) 3.54(1) . 2_766 ?
C(37) C(39) 3.52(1) . 2_766 ?
C(40) C(42) 3.50(1) . 2_766 ?
C(41) C(41) 3.49(2) . 2_766 ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-05-06T21:50:00+03:00
'Updated bibliographic information.'
