#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/94/4309473.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_4309473
loop_
_publ_author_name
'Taro Tsubomura'
'Shinya Enoto'
'Shinya Endo'
'Tsuyoshi Tamane'
'Kenji Matsumoto'
'Toshiaki Tsukuda'
_publ_contact_author_address
;
    Kichijoji-Kitamachi, Musashino, Tokyo, JAPAN
;
_publ_contact_author_email       ' tsubo@ch.seikei.ac.jp'
_publ_contact_author_fax         ' +81-422-37-3871+ '
_publ_contact_author_name        'Taro Tsubomura'
_publ_contact_author_phone       ' +81-422-37-3752'
_publ_section_title
;
Synthesis, Structure, Spectroscopic Properties, and Photochemistry of Homo-
and Heteropolynuclear Copper(I) Complexes Bridged by the
2,5-Bis(2-pyridyl)pyrazine Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6373
_journal_page_last               6378
_journal_paper_doi               10.1021/ic050098o
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C86 H70 Cu2 N4 P4, 2(F6 P), 2(C H Cl3) '
_chemical_formula_sum            'C88 H72 Cl6 Cu2 F12 N4 P6'
_chemical_formula_weight         1939.2
_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'
_audit_creation_date             'Mon Aug 16 15:47:21 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                101.98(1)
_cell_angle_beta                 103.22(1)
_cell_angle_gamma                113.90(1)
_cell_formula_units_Z            1
_cell_length_a                   13.974(2)
_cell_length_b                   13.993(2)
_cell_length_c                   13.537(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      11.8
_cell_measurement_theta_min      10.1
_cell_volume                     2217.8(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11350
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0.84
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.45
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7816
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.0476P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1725
_reflns_number_gt                2996
_reflns_number_total             7816
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic050098osi20050121_123212.cif
_cod_data_source_block           (PPh3)2Cu(2_5-bppz)Cu(PPh3
_cod_original_cell_volume        2218.0(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C88 H72 Cl6 Cu2 F12 N4 P6 '
_cod_database_code               4309473
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 0.31541(8) 0.27814(8) 0.76779(7) 0.0396(3) Uani 1.00 d . . .
Cl(1) Cl 1.0423(3) 0.4629(3) 1.1925(3) 0.105(1) Uani 1.00 d . . .
Cl(2) Cl 0.8415(4) 0.3707(5) 1.2366(4) 0.211(2) Uani 1.00 d . . .
Cl(3) Cl 0.9446(5) 0.2379(3) 1.1776(4) 0.215(3) Uani 1.00 d . . .
P(1) P 0.2472(2) 0.1053(2) 0.7778(2) 0.0430(6) Uani 1.00 d . . .
P(2) P 0.3776(2) 0.3490(2) 0.6457(2) 0.0385(5) Uani 1.00 d . . .
P(3) P 0.7200(2) 0.2381(2) 0.8262(2) 0.0588(7) Uani 1.00 d . . .
F(1) F 0.8343(4) 0.3494(4) 0.8943(5) 0.100(2) Uani 1.00 d . . .
F(2) F 0.7869(6) 0.1725(6) 0.8278(8) 0.177(4) Uani 1.00 d . . .
F(3) F 0.7372(7) 0.2558(7) 0.7232(5) 0.165(3) Uani 1.00 d . . .
F(4) F 0.6076(5) 0.1294(5) 0.7637(6) 0.123(2) Uani 1.00 d . . .
F(5) F 0.6522(5) 0.3043(5) 0.8248(5) 0.112(2) Uani 1.00 d . . .
F(6) F 0.7068(6) 0.2260(8) 0.9326(6) 0.175(4) Uani 1.00 d . . .
N(1) N 0.2157(5) 0.3422(5) 0.8164(5) 0.043(2) Uani 1.00 d . . .
N(2) N 0.4299(5) 0.4013(4) 0.9139(4) 0.032(1) Uani 1.00 d . . .
C(1) C 0.2353(7) -0.0056(7) 0.6670(6) 0.050(2) Uani 1.00 d . . .
C(2) C 0.2031(8) -0.0037(7) 0.5658(8) 0.075(3) Uani 1.00 d . . .
C(3) C 0.1922(10) -0.0870(10) 0.4768(7) 0.091(4) Uani 1.00 d . . .
C(4) C 0.220(1) -0.1668(10) 0.496(1) 0.101(4) Uani 1.00 d . . .
C(5) C 0.252(1) -0.1670(9) 0.5975(10) 0.099(4) Uani 1.00 d . . .
C(6) C 0.2598(8) -0.0869(8) 0.6845(7) 0.071(3) Uani 1.00 d . . .
C(7) C 0.1070(7) 0.0520(7) 0.7835(6) 0.048(2) Uani 1.00 d . . .
C(8) C 0.0159(8) -0.0405(8) 0.7061(7) 0.071(3) Uani 1.00 d . . .
C(9) C -0.0879(9) -0.0740(10) 0.715(1) 0.111(4) Uani 1.00 d . . .
C(10) C -0.1057(9) -0.017(1) 0.800(1) 0.105(4) Uani 1.00 d . . .
C(11) C -0.0137(10) 0.0744(9) 0.8765(9) 0.083(3) Uani 1.00 d . . .
C(12) C 0.0903(8) 0.1084(7) 0.8694(7) 0.066(3) Uani 1.00 d . . .
C(13) C 0.3293(7) 0.0968(6) 0.8998(6) 0.043(2) Uani 1.00 d . . .
C(14) C 0.2817(7) 0.0403(6) 0.9624(7) 0.055(2) Uani 1.00 d . . .
C(15) C 0.3472(9) 0.0378(8) 1.0542(8) 0.064(3) Uani 1.00 d . . .
C(16) C 0.460(1) 0.0905(9) 1.0850(8) 0.079(3) Uani 1.00 d . . .
C(17) C 0.5092(7) 0.1480(8) 1.0226(8) 0.070(3) Uani 1.00 d . . .
C(18) C 0.4441(8) 0.1520(7) 0.9320(8) 0.058(2) Uani 1.00 d . . .
C(19) C 0.5086(6) 0.4799(6) 0.7124(6) 0.039(2) Uani 1.00 d . . .
C(20) C 0.5093(7) 0.5690(7) 0.7829(6) 0.050(2) Uani 1.00 d . . .
C(21) C 0.6055(9) 0.6653(7) 0.8398(7) 0.064(3) Uani 1.00 d . . .
C(22) C 0.7061(9) 0.6791(8) 0.8290(7) 0.070(3) Uani 1.00 d . . .
C(23) C 0.7041(7) 0.5906(9) 0.7591(8) 0.073(3) Uani 1.00 d . . .
C(24) C 0.6081(7) 0.4928(7) 0.7023(6) 0.049(2) Uani 1.00 d . . .
C(25) C 0.4088(6) 0.2685(6) 0.5470(6) 0.040(2) Uani 1.00 d . . .
C(26) C 0.3938(7) 0.2713(7) 0.4428(7) 0.051(2) Uani 1.00 d . . .
C(27) C 0.4194(8) 0.2069(8) 0.3722(6) 0.060(3) Uani 1.00 d . . .
C(28) C 0.4580(9) 0.1388(8) 0.4024(8) 0.072(3) Uani 1.00 d . . .
C(29) C 0.4737(9) 0.1362(8) 0.5053(8) 0.076(3) Uani 1.00 d . . .
C(30) C 0.4475(8) 0.1995(7) 0.5769(7) 0.062(3) Uani 1.00 d . . .
C(31) C 0.2825(7) 0.3886(7) 0.5700(6) 0.047(2) Uani 1.00 d . . .
C(32) C 0.1688(8) 0.3185(8) 0.5378(7) 0.070(3) Uani 1.00 d . . .
C(33) C 0.0909(9) 0.346(1) 0.4863(9) 0.093(4) Uani 1.00 d . . .
C(34) C 0.128(1) 0.446(1) 0.4668(8) 0.098(4) Uani 1.00 d . . .
C(35) C 0.241(1) 0.5162(9) 0.4973(8) 0.084(3) Uani 1.00 d . . .
C(36) C 0.3181(7) 0.4875(7) 0.5480(7) 0.059(2) Uani 1.00 d . . .
C(37) C 0.1039(7) 0.3003(7) 0.7701(6) 0.056(2) Uani 1.00 d . . .
C(38) C 0.0417(7) 0.3309(8) 0.8212(7) 0.064(3) Uani 1.00 d . . .
C(39) C 0.0927(7) 0.4055(7) 0.9220(7) 0.055(2) Uani 1.00 d . . .
C(40) C 0.2080(6) 0.4532(6) 0.9724(6) 0.044(2) Uani 1.00 d . . .
C(41) C 0.2668(6) 0.4199(6) 0.9172(5) 0.035(2) Uani 1.00 d . . .
C(42) C 0.3888(6) 0.4626(6) 0.9627(5) 0.031(2) Uani 1.00 d . . .
C(43) C 0.5406(6) 0.4394(5) 0.9524(5) 0.031(2) Uani 1.00 d . . .
C(44) C 0.919(1) 0.347(1) 1.1592(9) 0.132(5) Uani 1.00 d . . .
H(1) H 0.1847 0.0537 0.5534 0.0752 Uiso 1.00 calc . . .
H(2) H 0.1701 -0.0871 0.4029 0.0914 Uiso 1.00 calc . . .
H(3) H 0.2190 -0.2211 0.4383 0.1015 Uiso 1.00 calc . . .
H(4) H 0.2681 -0.2272 0.6091 0.0990 Uiso 1.00 calc . . .
H(5) H 0.2845 -0.0860 0.7583 0.0712 Uiso 1.00 calc . . .
H(6) H 0.0259 -0.0787 0.6435 0.0706 Uiso 1.00 calc . . .
H(7) H -0.1518 -0.1435 0.6608 0.1112 Uiso 1.00 calc . . .
H(8) H -0.1799 -0.0365 0.8053 0.1051 Uiso 1.00 calc . . .
H(9) H -0.0226 0.1155 0.9377 0.0825 Uiso 1.00 calc . . .
H(10) H 0.1555 0.1742 0.9266 0.0659 Uiso 1.00 calc . . .
H(11) H 0.2011 0.0010 0.9410 0.0551 Uiso 1.00 calc . . .
H(12) H 0.3105 -0.0030 1.0965 0.0640 Uiso 1.00 calc . . .
H(13) H 0.5050 0.0880 1.1512 0.0788 Uiso 1.00 calc . . .
H(14) H 0.5905 0.1853 1.0417 0.0702 Uiso 1.00 calc . . .
H(15) H 0.4792 0.1944 0.8895 0.0583 Uiso 1.00 calc . . .
H(16) H 0.4396 0.5621 0.7917 0.0504 Uiso 1.00 calc . . .
H(17) H 0.6026 0.7255 0.8877 0.0637 Uiso 1.00 calc . . .
H(18) H 0.7755 0.7481 0.8696 0.0704 Uiso 1.00 calc . . .
H(19) H 0.7742 0.5976 0.7488 0.0726 Uiso 1.00 calc . . .
H(20) H 0.6093 0.4312 0.6543 0.0493 Uiso 1.00 calc . . .
H(21) H 0.3661 0.3198 0.4206 0.0505 Uiso 1.00 calc . . .
H(22) H 0.4092 0.2104 0.2986 0.0601 Uiso 1.00 calc . . .
H(23) H 0.4720 0.0913 0.3507 0.0724 Uiso 1.00 calc . . .
H(24) H 0.5026 0.0877 0.5269 0.0760 Uiso 1.00 calc . . .
H(25) H 0.4568 0.1947 0.6497 0.0621 Uiso 1.00 calc . . .
H(26) H 0.1433 0.2465 0.5508 0.0705 Uiso 1.00 calc . . .
H(27) H 0.0106 0.2968 0.4629 0.0929 Uiso 1.00 calc . . .
H(28) H 0.0761 0.4682 0.4323 0.0982 Uiso 1.00 calc . . .
H(29) H 0.2652 0.5860 0.4818 0.0841 Uiso 1.00 calc . . .
H(30) H 0.3983 0.5376 0.5694 0.0587 Uiso 1.00 calc . . .
H(31) H 0.0678 0.2492 0.6968 0.0564 Uiso 1.00 calc . . .
H(32) H -0.0392 0.2966 0.7860 0.0640 Uiso 1.00 calc . . .
H(33) H 0.0493 0.4277 0.9597 0.0549 Uiso 1.00 calc . . .
H(34) H 0.2461 0.5078 1.0444 0.0441 Uiso 1.00 calc . . .
H(35) H 0.5754 0.3837 0.9208 0.0314 Uiso 1.00 calc . . .
H(36) H 0.8763 0.3252 1.0811 0.1319 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
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)
;
N N 0.006 0.003
;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)
;
Cu Cu 0.320 1.265
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;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)
;
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
P(1) Cu(1) P(2) 132.65(10) . . . yes
P(1) Cu(1) N(1) 105.7(2) . . . yes
P(1) Cu(1) N(2) 113.3(2) . . . yes
P(2) Cu(1) N(1) 110.5(2) . . . yes
P(2) Cu(1) N(2) 102.5(2) . . . yes
N(1) Cu(1) N(2) 79.5(2) . . . yes
Cu(1) P(1) C(1) 117.4(3) . . . yes
Cu(1) P(1) C(7) 113.1(3) . . . yes
Cu(1) P(1) C(13) 113.4(2) . . . yes
C(1) P(1) C(7) 103.6(4) . . . yes
C(1) P(1) C(13) 104.0(4) . . . yes
C(7) P(1) C(13) 103.9(4) . . . yes
Cu(1) P(2) C(19) 111.1(3) . . . yes
Cu(1) P(2) C(25) 119.4(3) . . . yes
Cu(1) P(2) C(31) 111.7(3) . . . yes
C(19) P(2) C(25) 103.5(4) . . . yes
C(19) P(2) C(31) 103.4(4) . . . yes
C(25) P(2) C(31) 106.3(4) . . . yes
F(1) P(3) F(2) 88.8(4) . . . yes
F(1) P(3) F(3) 89.2(4) . . . yes
F(1) P(3) F(4) 177.9(4) . . . yes
F(1) P(3) F(5) 91.2(3) . . . yes
F(1) P(3) F(6) 88.2(4) . . . yes
F(2) P(3) F(3) 90.1(6) . . . yes
F(2) P(3) F(4) 91.5(4) . . . yes
F(2) P(3) F(5) 179.9(5) . . . yes
F(2) P(3) F(6) 90.5(6) . . . yes
F(3) P(3) F(4) 92.9(4) . . . yes
F(3) P(3) F(5) 90.0(5) . . . yes
F(3) P(3) F(6) 177.3(4) . . . yes
F(4) P(3) F(5) 88.5(4) . . . yes
F(4) P(3) F(6) 89.7(4) . . . yes
F(5) P(3) F(6) 89.3(5) . . . yes
Cu(1) N(1) C(37) 127.1(5) . . . yes
Cu(1) N(1) C(41) 113.9(5) . . . yes
C(37) N(1) C(41) 117.5(8) . . . yes
Cu(1) N(2) C(42) 113.8(4) . . . yes
Cu(1) N(2) C(43) 127.6(5) . . . yes
C(42) N(2) C(43) 117.2(5) . . . yes
P(1) C(1) C(2) 118.0(8) . . . yes
P(1) C(1) C(6) 122.2(7) . . . yes
C(2) C(1) C(6) 119.8(9) . . . yes
C(1) C(2) C(3) 120(1) . . . yes
C(2) C(3) C(4) 118(1) . . . yes
C(3) C(4) C(5) 119(1) . . . yes
C(4) C(5) C(6) 121(1) . . . yes
C(1) C(6) C(5) 119(1) . . . yes
P(1) C(7) C(8) 123.5(8) . . . yes
P(1) C(7) C(12) 118.6(5) . . . yes
C(8) C(7) C(12) 117.9(9) . . . yes
C(7) C(8) C(9) 119(1) . . . yes
C(8) C(9) C(10) 122.7(8) . . . yes
C(9) C(10) C(11) 116(1) . . . yes
C(10) C(11) C(12) 121(1) . . . yes
C(7) C(12) C(11) 121.4(7) . . . yes
P(1) C(13) C(14) 123.2(7) . . . yes
P(1) C(13) C(18) 118.6(7) . . . yes
C(14) C(13) C(18) 118.2(8) . . . yes
C(13) C(14) C(15) 121.0(9) . . . yes
C(14) C(15) C(16) 120(1) . . . yes
C(15) C(16) C(17) 118(1) . . . yes
C(16) C(17) C(18) 120.3(9) . . . yes
C(13) C(18) C(17) 120.8(9) . . . yes
P(2) C(19) C(20) 118.8(7) . . . yes
P(2) C(19) C(24) 123.2(6) . . . yes
C(20) C(19) C(24) 117.9(6) . . . yes
C(19) C(20) C(21) 121.1(10) . . . yes
C(20) C(21) C(22) 121.1(10) . . . yes
C(21) C(22) C(23) 117.1(7) . . . yes
C(22) C(23) C(24) 122(1) . . . yes
C(19) C(24) C(23) 120.4(9) . . . yes
P(2) C(25) C(26) 123.9(8) . . . yes
P(2) C(25) C(30) 117.7(7) . . . yes
C(26) C(25) C(30) 118.4(9) . . . yes
C(25) C(26) C(27) 120.3(10) . . . yes
C(26) C(27) C(28) 121.0(9) . . . yes
C(27) C(28) C(29) 119(1) . . . yes
C(28) C(29) C(30) 120(1) . . . yes
C(25) C(30) C(29) 120.5(9) . . . yes
P(2) C(31) C(32) 117.9(8) . . . yes
P(2) C(31) C(36) 123.4(6) . . . yes
C(32) C(31) C(36) 118(1) . . . yes
C(31) C(32) C(33) 121(1) . . . yes
C(32) C(33) C(34) 118(1) . . . yes
C(33) C(34) C(35) 120(1) . . . yes
C(34) C(35) C(36) 120(1) . . . yes
C(31) C(36) C(35) 120.3(9) . . . yes
N(1) C(37) C(38) 122.7(7) . . . yes
C(37) C(38) C(39) 119.3(8) . . . yes
C(38) C(39) C(40) 120.4(10) . . . yes
C(39) C(40) C(41) 118.0(6) . . . yes
N(1) C(41) C(40) 122.1(6) . . . yes
N(1) C(41) C(42) 114.7(7) . . . yes
C(40) C(41) C(42) 123.1(6) . . . yes
N(2) C(42) C(41) 116.1(5) . . . yes
N(2) C(42) C(43) 120.7(7) . . 2_667 yes
C(41) C(42) C(43) 123.2(8) . . 2_667 yes
N(2) C(43) C(42) 122.1(8) . . 2_667 yes
Cl(1) C(44) Cl(2) 110.8(8) . . . yes
Cl(1) C(44) Cl(3) 109.7(9) . . . yes
Cl(2) C(44) Cl(3) 110.3(8) . . . 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) P(1) 2.260(3) . . yes
Cu(1) P(2) 2.260(3) . . yes
Cu(1) N(1) 2.090(8) . . yes
Cu(1) N(2) 2.085(4) . . yes
Cl(1) C(44) 1.70(1) . . yes
Cl(2) C(44) 1.75(2) . . yes
Cl(3) C(44) 1.75(2) . . yes
P(1) C(1) 1.843(9) . . yes
P(1) C(7) 1.819(9) . . yes
P(1) C(13) 1.839(9) . . yes
P(2) C(19) 1.834(6) . . yes
P(2) C(25) 1.811(9) . . yes
P(2) C(31) 1.83(1) . . yes
P(3) F(1) 1.595(4) . . yes
P(3) F(2) 1.553(10) . . yes
P(3) F(3) 1.521(8) . . yes
P(3) F(4) 1.556(5) . . yes
P(3) F(5) 1.570(9) . . yes
P(3) F(6) 1.528(9) . . yes
N(1) C(37) 1.35(1) . . yes
N(1) C(41) 1.365(8) . . yes
N(2) C(42) 1.36(1) . . yes
N(2) C(43) 1.339(9) . . yes
C(1) C(2) 1.35(1) . . yes
C(1) C(6) 1.36(2) . . yes
C(2) C(3) 1.42(2) . . yes
C(3) C(4) 1.37(2) . . yes
C(4) C(5) 1.34(2) . . yes
C(5) C(6) 1.40(2) . . yes
C(7) C(8) 1.373(9) . . yes
C(7) C(12) 1.39(1) . . yes
C(8) C(9) 1.38(2) . . yes
C(9) C(10) 1.39(2) . . yes
C(10) C(11) 1.37(1) . . yes
C(11) C(12) 1.37(2) . . yes
C(13) C(14) 1.38(1) . . yes
C(13) C(18) 1.38(1) . . yes
C(14) C(15) 1.38(1) . . yes
C(15) C(16) 1.35(2) . . yes
C(16) C(17) 1.39(2) . . yes
C(17) C(18) 1.38(2) . . yes
C(19) C(20) 1.40(1) . . yes
C(19) C(24) 1.37(1) . . yes
C(20) C(21) 1.358(10) . . yes
C(21) C(22) 1.39(2) . . yes
C(22) C(23) 1.38(2) . . yes
C(23) C(24) 1.366(10) . . yes
C(25) C(26) 1.39(1) . . yes
C(25) C(30) 1.37(2) . . yes
C(26) C(27) 1.38(2) . . yes
C(27) C(28) 1.36(2) . . yes
C(28) C(29) 1.37(2) . . yes
C(29) C(30) 1.39(2) . . yes
C(31) C(32) 1.38(1) . . yes
C(31) C(36) 1.39(1) . . yes
C(32) C(33) 1.39(2) . . yes
C(33) C(34) 1.38(2) . . yes
C(34) C(35) 1.37(2) . . yes
C(35) C(36) 1.39(2) . . yes
C(37) C(38) 1.37(2) . . yes
C(38) C(39) 1.35(1) . . yes
C(39) C(40) 1.39(1) . . yes
C(40) C(41) 1.38(1) . . yes
C(41) C(42) 1.48(1) . . yes
C(42) C(43) 1.381(8) . 2_667 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
Cl(1) F(1) 3.129(7) . 2_767 ?
F(1) C(39) 3.28(1) . 1_655 ?
F(1) C(38) 3.36(1) . 1_655 ?
F(2) C(38) 3.38(1) . 1_655 ?
F(2) C(10) 3.54(2) . 1_655 ?
F(2) C(11) 3.57(2) . 1_655 ?
F(3) C(4) 3.26(2) . 2_656 ?
F(4) C(28) 3.57(1) . 2_656 ?
F(6) C(15) 3.51(2) . 2_657 ?
C(16) C(17) 3.59(2) . 2_657 ?
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
Cu(1) P(1) C(1) C(2) -38.1(8) . . . . yes
Cu(1) P(1) C(1) C(6) 140.7(7) . . . . yes
Cu(1) P(1) C(7) C(8) 117.7(9) . . . . yes
Cu(1) P(1) C(7) C(12) -61.2(9) . . . . yes
Cu(1) P(1) C(13) C(14) 134.7(7) . . . . yes
Cu(1) P(1) C(13) C(18) -43.5(9) . . . . yes
Cu(1) P(2) C(19) C(20) -60.4(8) . . . . yes
Cu(1) P(2) C(19) C(24) 115.0(7) . . . . yes
Cu(1) P(2) C(25) C(26) 147.0(5) . . . . yes
Cu(1) P(2) C(25) C(30) -31.8(6) . . . . yes
Cu(1) P(2) C(31) C(32) -40.7(8) . . . . yes
Cu(1) P(2) C(31) C(36) 136.0(7) . . . . yes
Cu(1) N(1) C(37) C(38) 163.6(8) . . . . yes
Cu(1) N(1) C(41) C(40) -165.3(7) . . . . yes
Cu(1) N(1) C(41) C(42) 13.2(9) . . . . yes
Cu(1) N(2) C(42) C(41) 11.3(9) . . . . yes
Cu(1) N(2) C(42) C(43) -166.7(6) . . . 2_667 yes
Cu(1) N(2) C(43) C(42) 164.7(6) . . . 2_667 yes
P(1) Cu(1) P(2) C(19) -134.8(4) . . . . yes
P(1) Cu(1) P(2) C(25) -14.5(3) . . . . yes
P(1) Cu(1) P(2) C(31) 110.3(3) . . . . yes
P(1) Cu(1) N(1) C(37) -59.8(8) . . . . yes
P(1) Cu(1) N(1) C(41) 105.7(5) . . . . yes
P(1) Cu(1) N(2) C(42) -106.0(5) . . . . yes
P(1) Cu(1) N(2) C(43) 88.1(6) . . . . yes
P(1) C(1) C(2) C(3) -179.9(8) . . . . yes
P(1) C(1) C(6) C(5) -178.4(8) . . . . yes
P(1) C(7) C(8) C(9) -178.6(10) . . . . yes
P(1) C(7) C(12) C(11) 178.0(10) . . . . yes
P(1) C(13) C(14) C(15) -179.0(8) . . . . yes
P(1) C(13) C(18) C(17) -179.8(8) . . . . yes
P(2) Cu(1) P(1) C(1) -0.9(4) . . . . yes
P(2) Cu(1) P(1) C(7) -121.5(3) . . . . yes
P(2) Cu(1) P(1) C(13) 120.5(4) . . . . yes
P(2) Cu(1) N(1) C(37) 89.1(7) . . . . yes
P(2) Cu(1) N(1) C(41) -105.4(5) . . . . yes
P(2) Cu(1) N(2) C(42) 105.6(5) . . . . yes
P(2) Cu(1) N(2) C(43) -60.3(7) . . . . yes
P(2) C(19) C(20) C(21) 175.6(8) . . . . yes
P(2) C(19) C(24) C(23) -176.1(8) . . . . yes
P(2) C(25) C(26) C(27) -179.8(6) . . . . yes
P(2) C(25) C(30) C(29) -179.5(6) . . . . yes
P(2) C(31) C(32) C(33) 175.6(9) . . . . yes
P(2) C(31) C(36) C(35) -175.0(8) . . . . yes
N(1) Cu(1) P(1) C(1) 138.0(4) . . . . yes
N(1) Cu(1) P(1) C(7) 17.3(3) . . . . yes
N(1) Cu(1) P(1) C(13) -100.6(4) . . . . yes
N(1) Cu(1) P(2) C(19) 87.7(4) . . . . yes
N(1) Cu(1) P(2) C(25) -152.0(3) . . . . yes
N(1) Cu(1) P(2) C(31) -27.2(3) . . . . yes
N(1) Cu(1) N(2) C(42) -3.3(5) . . . . yes
N(1) Cu(1) N(2) C(43) -169.1(7) . . . . yes
N(1) C(37) C(38) C(39) 0(1) . . . . yes
N(1) C(41) C(40) C(39) 0(1) . . . . yes
N(1) C(41) C(42) N(2) -16(1) . . . . yes
N(1) C(41) C(42) C(43) 161.4(8) . . . 2_667 yes
N(2) Cu(1) P(1) C(1) -136.9(4) . . . . yes
N(2) Cu(1) P(1) C(7) 102.5(3) . . . . yes
N(2) Cu(1) P(1) C(13) -15.5(4) . . . . yes
N(2) Cu(1) P(2) C(19) 4.4(4) . . . . yes
N(2) Cu(1) P(2) C(25) 124.6(3) . . . . yes
N(2) Cu(1) P(2) C(31) -110.5(3) . . . . yes
N(2) Cu(1) N(1) C(37) -171.3(8) . . . . yes
N(2) Cu(1) N(1) C(41) -5.8(5) . . . . yes
N(2) C(42) C(41) C(40) 162.0(8) . . . . yes
N(2) C(43) C(42) C(41) 178.7(7) . . 2_667 2_667 yes
C(1) P(1) C(7) C(8) -10(1) . . . . yes
C(1) P(1) C(7) C(12) 170.6(8) . . . . yes
C(1) P(1) C(13) C(14) -96.6(8) . . . . yes
C(1) P(1) C(13) C(18) 85.1(8) . . . . yes
C(1) C(2) C(3) C(4) -2(1) . . . . yes
C(1) C(6) C(5) C(4) 0(1) . . . . yes
C(2) C(1) P(1) C(7) 87.4(8) . . . . yes
C(2) C(1) P(1) C(13) -164.2(7) . . . . yes
C(2) C(1) C(6) C(5) 0(1) . . . . yes
C(2) C(3) C(4) C(5) 2(1) . . . . yes
C(3) C(2) C(1) C(6) 1(1) . . . . yes
C(3) C(4) C(5) C(6) 0(1) . . . . yes
C(6) C(1) P(1) C(7) -93.9(8) . . . . yes
C(6) C(1) P(1) C(13) 14.5(9) . . . . yes
C(7) P(1) C(13) C(14) 11.6(9) . . . . yes
C(7) P(1) C(13) C(18) -166.7(8) . . . . yes
C(7) C(8) C(9) C(10) 0(2) . . . . yes
C(7) C(12) C(11) C(10) 0(2) . . . . yes
C(8) C(7) P(1) C(13) -118.9(9) . . . . yes
C(8) C(7) C(12) C(11) 0(1) . . . . yes
C(8) C(9) C(10) C(11) -1(2) . . . . yes
C(9) C(8) C(7) C(12) 0(1) . . . . yes
C(9) C(10) C(11) C(12) 0(2) . . . . yes
C(12) C(7) P(1) C(13) 62.2(9) . . . . yes
C(13) C(14) C(15) C(16) 0(1) . . . . yes
C(13) C(18) C(17) C(16) -1(1) . . . . yes
C(14) C(13) C(18) C(17) 1(1) . . . . yes
C(14) C(15) C(16) C(17) 0(1) . . . . yes
C(15) C(14) C(13) C(18) 0(1) . . . . yes
C(15) C(16) C(17) C(18) 0(1) . . . . yes
C(19) P(2) C(25) C(26) -89.0(6) . . . . yes
C(19) P(2) C(25) C(30) 92.2(6) . . . . yes
C(19) P(2) C(31) C(32) -160.2(8) . . . . yes
C(19) P(2) C(31) C(36) 16.5(9) . . . . yes
C(19) C(20) C(21) C(22) 0(1) . . . . yes
C(19) C(24) C(23) C(22) 0(1) . . . . yes
C(20) C(19) P(2) C(25) 170.3(7) . . . . yes
C(20) C(19) P(2) C(31) 59.6(8) . . . . yes
C(20) C(19) C(24) C(23) 0(1) . . . . yes
C(20) C(21) C(22) C(23) 0(1) . . . . yes
C(21) C(20) C(19) C(24) 0(1) . . . . yes
C(21) C(22) C(23) C(24) 0(1) . . . . yes
C(24) C(19) P(2) C(25) -14.3(9) . . . . yes
C(24) C(19) P(2) C(31) -125.0(8) . . . . yes
C(25) P(2) C(31) C(32) 91.2(8) . . . . yes
C(25) P(2) C(31) C(36) -92.1(8) . . . . yes
C(25) C(26) C(27) C(28) 0(1) . . . . yes
C(25) C(30) C(29) C(28) -2(1) . . . . yes
C(26) C(25) P(2) C(31) 19.6(7) . . . . yes
C(26) C(25) C(30) C(29) 1(1) . . . . yes
C(26) C(27) C(28) C(29) -1(1) . . . . yes
C(27) C(26) C(25) C(30) -1(1) . . . . yes
C(27) C(28) C(29) C(30) 1(1) . . . . yes
C(30) C(25) P(2) C(31) -159.2(6) . . . . yes
C(31) C(32) C(33) C(34) 0(1) . . . . yes
C(31) C(36) C(35) C(34) -1(1) . . . . yes
C(32) C(31) C(36) C(35) 1(1) . . . . yes
C(32) C(33) C(34) C(35) 0(1) . . . . yes
C(33) C(32) C(31) C(36) -1(1) . . . . yes
C(33) C(34) C(35) C(36) 0(1) . . . . yes
C(37) N(1) C(41) C(40) 1(1) . . . . yes
C(37) N(1) C(41) C(42) -179.7(8) . . . . yes
C(37) C(38) C(39) C(40) 1(1) . . . . yes
C(38) C(37) N(1) C(41) -1(1) . . . . yes
C(38) C(39) C(40) C(41) -1(1) . . . . yes
C(39) C(40) C(41) C(42) -178.7(8) . . . . yes
C(40) C(41) C(42) C(43) -20(1) . . . 2_667 yes
C(41) C(42) N(2) C(43) 178.8(7) . . . . yes
C(41) C(42) N(2) C(43) 178.8(7) . . . . yes
