#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:49:27 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176061 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/71/7037132.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_7037132
loop_
_publ_author_name
'Tazelaar, Cornelis G. J.'
'Nicolas, Emmanuel'
'van Dijk, Tom'
'Broere, Daniël L J'
'Cardol, Mitchel'
'Lutz, Martin'
'Gudat, Dietrich'
'Slootweg, J. Chris'
'Lammertsma, Koop'
_publ_section_title
;
 Tris(pyrazolyl)phosphines with copper(i): from monomers to polymers.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2237
_journal_page_last               2249
_journal_paper_doi               10.1039/c5dt03994k
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C18 H18 Cu N12 P2, F6 P'
_chemical_formula_sum            'C18 H18 Cu F6 N12 P3'
_chemical_formula_weight         672.89
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-24 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            8
_cell_length_a                   19.5288(14)
_cell_length_b                   19.5288(14)
_cell_length_c                   18.0311(14)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.41
_cell_volume                     5955.3(8)
_computing_cell_refinement       Saint
_computing_data_collection       Apex2
_computing_data_reduction        'Saint, Sadabs, Squeeze'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            83529
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.651
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       needle
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.992
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 3845 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         9095
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0445P)²+3.2894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0830
_reflns_Friedel_coverage         0.988
_reflns_friedel_fraction_full    0.999
_reflns_friedel_fraction_max     0.993
_reflns_number_gt                8301
_reflns_number_total             9095
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03994k2.cif
_cod_data_source_block           l0093a
_cod_depositor_comments
'Adding full bibliography for 7037130--7037135.cif.'
_cod_original_cell_volume        5955.3(10)
_cod_database_code               7037132
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'-x, -x+y, z+1/2'
'x-y, -y, 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
Cu1 Cu 0.35973(3) 0.01037(3) 0.20913(3) 0.02800(11) Uani 1 1 d . . .
P1 P 0.38082(6) -0.10017(6) 0.33686(5) 0.0281(2) Uani 1 1 d . . .
P2 P 0.34990(6) 0.08156(6) 0.12785(6) 0.0287(2) Uani 1 1 d . . .
N11 N 0.4099(2) -0.0039(2) 0.35867(17) 0.0297(7) Uani 1 1 d . . .
N12 N 0.4049(2) 0.0500(2) 0.31226(18) 0.0297(7) Uani 1 1 d . . .
N21 N 0.2870(2) -0.12979(19) 0.30412(17) 0.0281(7) Uani 1 1 d . . .
N22 N 0.2677(2) -0.0896(2) 0.25234(18) 0.0288(7) Uani 1 1 d . . .
N31 N 0.4308(2) -0.08542(19) 0.25410(17) 0.0281(7) Uani 1 1 d . . .
N32 N 0.4278(2) -0.0416(2) 0.19550(17) 0.0282(7) Uani 1 1 d . . .
N41 N 0.4358(2) 0.1463(2) 0.08283(19) 0.0305(7) Uani 1 1 d . . .
N42 N 0.4798(2) 0.1140(2) 0.05835(19) 0.0319(7) Uani 1 1 d . . .
N51 N 0.3189(2) 0.1449(2) 0.1549(2) 0.0360(8) Uani 1 1 d . . .
N52 N 0.3378(3) 0.1718(3) 0.2272(3) 0.0571(12) Uani 1 1 d . . .
N61 N 0.2912(2) 0.0374(2) 0.05235(19) 0.0335(7) Uani 1 1 d . . .
N62 N 0.2308(3) -0.0392(3) 0.0617(2) 0.0472(10) Uani 1 1 d . . .
C11 C 0.4351(3) 0.1168(3) 0.3517(3) 0.0364(9) Uani 1 1 d . . .
H11 H 0.4388 0.1645 0.3345 0.044 Uiso 1 1 calc R U .
C12 C 0.4604(3) 0.1075(3) 0.4216(3) 0.0414(11) Uani 1 1 d . . .
H12 H 0.4847 0.1467 0.4590 0.050 Uiso 1 1 calc R U .
C13 C 0.4435(3) 0.0313(3) 0.4253(2) 0.0355(9) Uani 1 1 d . . .
H13 H 0.4531 0.0067 0.4664 0.043 Uiso 1 1 calc R U .
C21 C 0.1900(3) -0.1308(3) 0.2467(2) 0.0355(9) Uani 1 1 d . . .
H21 H 0.1599 -0.1171 0.2150 0.043 Uiso 1 1 calc R U .
C22 C 0.1569(3) -0.1978(3) 0.2936(2) 0.0375(9) Uani 1 1 d . . .
H22 H 0.1025 -0.2362 0.2993 0.045 Uiso 1 1 calc R U .
C23 C 0.2194(3) -0.1954(2) 0.3286(2) 0.0319(9) Uani 1 1 d . . .
H23 H 0.2169 -0.2326 0.3640 0.038 Uiso 1 1 calc R U .
C31 C 0.4787(3) -0.0408(2) 0.1461(2) 0.0312(8) Uani 1 1 d . . .
H31 H 0.4894 -0.0148 0.0994 0.037 Uiso 1 1 calc R U .
C32 C 0.5145(3) -0.0833(3) 0.1714(2) 0.0334(9) Uani 1 1 d . . .
H32 H 0.5527 -0.0913 0.1463 0.040 Uiso 1 1 calc R U .
C33 C 0.4828(3) -0.1107(2) 0.2398(2) 0.0318(8) Uani 1 1 d . . .
H33 H 0.4949 -0.1419 0.2717 0.038 Uiso 1 1 calc R U .
C41 C 0.5346(3) 0.2410(3) 0.0213(3) 0.0420(10) Uani 1 1 d . . .
H41 H 0.5702 0.2901 -0.0014 0.050 Uiso 1 1 calc R U .
C42 C 0.5394(3) 0.1719(3) 0.0209(2) 0.0331(9) Uani 1 1 d . . .
H42 H 0.5801 0.1669 -0.0030 0.040 Uiso 1 1 calc R U .
C43 C 0.4682(3) 0.2233(3) 0.0611(3) 0.0389(10) Uani 1 1 d . . .
H43 H 0.4484 0.2578 0.0716 0.047 Uiso 1 1 calc R U .
C51 C 0.2753(4) 0.2273(4) 0.1704(3) 0.0585(15) Uani 1 1 d . . .
H51 H 0.2507 0.2582 0.1634 0.070 Uiso 1 1 calc R U .
C52 C 0.3118(4) 0.2215(4) 0.2348(4) 0.0624(16) Uani 1 1 d . . .
H52 H 0.3172 0.2503 0.2789 0.075 Uiso 1 1 calc R U .
C53 C 0.2821(4) 0.1799(4) 0.1203(3) 0.0529(13) Uani 1 1 d . . .
H53 H 0.2646 0.1722 0.0702 0.064 Uiso 1 1 calc R U .
C61 C 0.2372(3) 0.0005(3) -0.0575(3) 0.0518(13) Uani 1 1 d . . .
H61 H 0.2247 -0.0011 -0.1087 0.062 Uiso 1 1 calc R U .
C62 C 0.1994(3) -0.0595(3) -0.0054(3) 0.0560(14) Uani 1 1 d . . .
H62 H 0.1554 -0.1099 -0.0167 0.067 Uiso 1 1 calc R U .
C63 C 0.2957(3) 0.0616(3) -0.0196(2) 0.0427(11) Uani 1 1 d . . .
H63 H 0.3329 0.1119 -0.0392 0.051 Uiso 1 1 calc R U .
Cu2 Cu 0.6667 0.3333 0.37432(6) 0.0347(2) Uani 1 3 d S T P
P3 P 0.6667 0.3333 0.19475(12) 0.0519(6) Uani 1 3 d S T P
P4 P 0.6667 0.3333 0.48932(11) 0.0293(4) Uani 1 3 d S T P
N71 N 0.5998(3) 0.3553(3) 0.2390(2) 0.0592(13) Uani 1 1 d . . .
N72 N 0.5874(2) 0.3482(3) 0.31293(19) 0.0395(9) Uani 1 1 d . . .
N81 N 0.5775(2) 0.2849(2) 0.5347(2) 0.0325(7) Uani 1 1 d . . .
N82 N 0.5169(2) 0.2916(2) 0.5018(2) 0.0339(8) Uani 1 1 d . . .
C71 C 0.5298(2) 0.3605(2) 0.3288(2) 0.0308(8) Uani 1 1 d . . .
H71 H 0.5068 0.3546 0.3765 0.037 Uiso 1 1 calc R U .
C72 C 0.5066(4) 0.3841(3) 0.2638(4) 0.069(2) Uani 1 1 d . . .
H72 H 0.4680 0.4000 0.2595 0.083 Uiso 1 1 calc R U .
C73 C 0.5516(4) 0.3792(4) 0.2089(3) 0.0660(18) Uani 1 1 d . . .
H73 H 0.5497 0.3906 0.1580 0.079 Uiso 1 1 calc R U .
C81 C 0.4549(3) 0.2478(2) 0.5445(3) 0.0348(9) Uani 1 1 d . . .
H81 H 0.4038 0.2410 0.5361 0.042 Uiso 1 1 calc R U .
C82 C 0.4727(3) 0.2127(3) 0.6031(3) 0.0413(10) Uani 1 1 d . . .
H82 H 0.4378 0.1788 0.6404 0.050 Uiso 1 1 calc R U .
C83 C 0.5519(3) 0.2378(3) 0.5951(3) 0.0375(9) Uani 1 1 d . . .
H83 H 0.5828 0.2245 0.6263 0.045 Uiso 1 1 calc R U .
P5 P 0.34968(8) 0.37729(8) 0.46235(6) 0.0368(3) Uani 1 1 d . . .
F11 F 0.36258(18) 0.4266(2) 0.53743(16) 0.0569(9) Uani 1 1 d . . .
F12 F 0.3219(2) 0.2990(2) 0.5097(2) 0.0663(10) Uani 1 1 d . . .
F13 F 0.3370(2) 0.3307(3) 0.3869(2) 0.0711(10) Uani 1 1 d . . .
F14 F 0.3766(2) 0.4569(2) 0.41575(18) 0.0637(9) Uani 1 1 d . . .
F15 F 0.26026(17) 0.3584(2) 0.45900(15) 0.0500(7) Uani 1 1 d . . .
F16 F 0.43964(18) 0.3966(2) 0.46679(19) 0.0555(8) Uani 1 1 d . . .
P6 P 0.3333 0.6667 0.31886(10) 0.0275(4) Uani 1 3 d S T P
F21 F 0.27274(16) 0.59441(16) 0.26738(15) 0.0431(6) Uani 1 1 d . . .
F22 F 0.26121(15) 0.65535(15) 0.36993(14) 0.0377(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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
N22 Cu1 N12 91.25(14) . .
N22 Cu1 N32 92.96(13) . .
N12 Cu1 N32 91.86(13) . .
N22 Cu1 P2 125.08(10) . .
N12 Cu1 P2 123.55(10) . .
N32 Cu1 P2 122.81(9) . .
N11 P1 N31 99.53(16) . .
N11 P1 N21 99.20(17) . .
N31 P1 N21 100.22(16) . .
N51 P2 N61 101.71(18) . .
N51 P2 N41 99.91(18) . .
N61 P2 N41 99.03(18) . .
N51 P2 Cu1 117.87(14) . .
N61 P2 Cu1 118.88(13) . .
N41 P2 Cu1 116.06(13) . .
C13 N11 N12 110.1(3) . .
C13 N11 P1 124.2(3) . .
N12 N11 P1 125.7(3) . .
C11 N12 N11 104.9(3) . .
C11 N12 Cu1 138.8(3) . .
N11 N12 Cu1 116.4(2) . .
C23 N21 N22 109.7(3) . .
C23 N21 P1 124.5(3) . .
N22 N21 P1 125.7(3) . .
C21 N22 N21 105.2(3) . .
C21 N22 Cu1 138.7(3) . .
N21 N22 Cu1 116.1(2) . .
C33 N31 N32 110.5(3) . .
C33 N31 P1 124.6(3) . .
N32 N31 P1 124.7(3) . .
C31 N32 N31 104.9(3) . .
C31 N32 Cu1 137.8(3) . .
N31 N32 Cu1 117.0(2) . .
C43 N41 N42 111.3(3) . .
C43 N41 P2 133.6(3) . .
N42 N41 P2 114.9(3) . .
C42 N42 N41 104.9(3) . .
C53 N51 N52 110.3(4) . .
C53 N51 P2 134.6(3) . .
N52 N51 P2 115.0(3) . .
C52 N52 N51 104.5(5) . .
C63 N61 N62 111.4(4) . .
C63 N61 P2 132.0(4) . .
N62 N61 P2 116.5(3) . .
C62 N62 N61 103.4(4) . .
N12 C11 C12 111.3(4) . .
N12 C11 H11 124.3 . .
C12 C11 H11 124.3 . .
C13 C12 C11 106.3(4) . .
C13 C12 H12 126.9 . .
C11 C12 H12 126.9 . .
C12 C13 N11 107.4(4) . .
C12 C13 H13 126.3 . .
N11 C13 H13 126.3 . .
N22 C21 C22 111.9(4) . .
N22 C21 H21 124.0 . .
C22 C21 H21 124.0 . .
C23 C22 C21 105.0(4) . .
C23 C22 H22 127.5 . .
C21 C22 H22 127.5 . .
C22 C23 N21 108.2(4) . .
C22 C23 H23 125.9 . .
N21 C23 H23 125.9 . .
N32 C31 C32 111.4(3) . .
N32 C31 H31 124.3 . .
C32 C31 H31 124.3 . .
C33 C32 C31 105.3(4) . .
C33 C32 H32 127.4 . .
C31 C32 H32 127.4 . .
N31 C33 C32 107.8(4) . .
N31 C33 H33 126.1 . .
C32 C33 H33 126.1 . .
C43 C41 C42 105.8(4) . .
C43 C41 H41 127.1 . .
C42 C41 H41 127.1 . .
N42 C42 C41 111.3(4) . .
N42 C42 H42 124.3 . .
C41 C42 H42 124.3 . .
N41 C43 C41 106.7(4) . .
N41 C43 H43 126.7 . .
C41 C43 H43 126.7 . .
C53 C51 C52 105.8(5) . .
C53 C51 H51 127.1 . .
C52 C51 H51 127.1 . .
N52 C52 C51 112.1(5) . .
N52 C52 H52 123.9 . .
C51 C52 H52 123.9 . .
C51 C53 N51 107.2(5) . .
C51 C53 H53 126.4 . .
N51 C53 H53 126.4 . .
C63 C61 C62 105.0(4) . .
C63 C61 H61 127.5 . .
C62 C61 H61 127.5 . .
N62 C62 C61 113.2(5) . .
N62 C62 H62 123.4 . .
C61 C62 H62 123.4 . .
C61 C63 N61 107.1(5) . .
C61 C63 H63 126.5 . .
N61 C63 H63 126.5 . .
N72 Cu2 N72 93.32(14) . 2_655
N72 Cu2 N72 93.32(14) . 3_665
N72 Cu2 N72 93.32(14) 2_655 3_665
N72 Cu2 P4 122.88(10) . .
N72 Cu2 P4 122.88(10) 2_655 .
N72 Cu2 P4 122.88(10) 3_665 .
N71 P3 N71 100.99(19) 2_655 3_665
N71 P3 N71 100.99(19) 2_655 .
N71 P3 N71 100.99(19) 3_665 .
N81 P4 N81 99.17(17) 2_655 3_665
N81 P4 N81 99.18(17) 2_655 .
N81 P4 N81 99.17(17) 3_665 .
N81 P4 Cu2 118.46(14) 2_655 .
N81 P4 Cu2 118.46(14) 3_665 .
N81 P4 Cu2 118.46(14) . .
N72 N71 C73 108.1(5) . .
N72 N71 P3 122.7(4) . .
C73 N71 P3 129.1(4) . .
C71 N72 N71 109.1(4) . .
C71 N72 Cu2 134.3(3) . .
N71 N72 Cu2 116.2(3) . .
C83 N81 N82 111.5(3) . .
C83 N81 P4 133.4(3) . .
N82 N81 P4 115.0(3) . .
C81 N82 N81 103.8(3) . .
N72 C71 C72 109.1(5) . .
N72 C71 H71 125.4 . .
C72 C71 H71 125.4 . .
C73 C72 C71 104.8(5) . .
C73 C72 H72 127.6 . .
C71 C72 H72 127.6 . .
N71 C73 C72 108.5(5) . .
N71 C73 H73 125.7 . .
C72 C73 H73 125.7 . .
N82 C81 C82 112.7(4) . .
N82 C81 H81 123.7 . .
C82 C81 H81 123.7 . .
C83 C82 C81 104.9(4) . .
C83 C82 H82 127.5 . .
C81 C82 H82 127.5 . .
N81 C83 C82 107.1(4) . .
N81 C83 H83 126.4 . .
C82 C83 H83 126.4 . .
F13 P5 F12 91.6(2) . .
F13 P5 F15 89.77(18) . .
F12 P5 F15 89.46(17) . .
F13 P5 F16 90.94(19) . .
F12 P5 F16 90.36(17) . .
F15 P5 F16 179.27(19) . .
F13 P5 F11 178.3(2) . .
F12 P5 F11 90.0(2) . .
F15 P5 F11 89.78(15) . .
F16 P5 F11 89.52(17) . .
F13 P5 F14 89.3(2) . .
F12 P5 F14 178.7(2) . .
F15 P5 F14 89.68(18) . .
F16 P5 F14 90.49(19) . .
F11 P5 F14 89.05(19) . .
F22 P6 F22 90.28(15) 3_565 2_665
F22 P6 F22 90.28(15) 3_565 .
F22 P6 F22 90.28(15) 2_665 .
F22 P6 F21 90.02(14) 3_565 3_565
F22 P6 F21 179.70(18) 2_665 3_565
F22 P6 F21 89.71(14) . 3_565
F22 P6 F21 179.70(17) 3_565 .
F22 P6 F21 89.71(14) 2_665 .
F22 P6 F21 90.01(14) . .
F21 P6 F21 89.99(16) 3_565 .
F22 P6 F21 89.71(14) 3_565 2_665
F22 P6 F21 90.01(14) 2_665 2_665
F22 P6 F21 179.70(17) . 2_665
F21 P6 F21 89.99(16) 3_565 2_665
F21 P6 F21 89.99(16) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N22 2.035(3) .
Cu1 N12 2.038(3) .
Cu1 N32 2.051(3) .
Cu1 P2 2.0938(11) .
P1 N11 1.715(4) .
P1 N31 1.727(3) .
P1 N21 1.727(4) .
P2 N51 1.698(4) .
P2 N61 1.710(4) .
P2 N41 1.718(4) .
N11 C13 1.377(5) .
N11 N12 1.386(5) .
N12 C11 1.337(5) .
N21 C23 1.374(5) .
N21 N22 1.388(5) .
N22 C21 1.318(6) .
N31 C33 1.356(5) .
N31 N32 1.380(4) .
N32 C31 1.329(5) .
N41 C43 1.365(5) .
N41 N42 1.367(5) .
N42 C42 1.331(5) .
N51 C53 1.364(6) .
N51 N52 1.385(6) .
N52 C52 1.307(7) .
N61 C63 1.368(6) .
N61 N62 1.375(6) .
N62 C62 1.324(7) .
C11 C12 1.399(7) .
C11 H11 0.9500 .
C12 C13 1.355(7) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C21 C22 1.414(6) .
C21 H21 0.9500 .
C22 C23 1.354(6) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C31 C32 1.402(6) .
C31 H31 0.9500 .
C32 C33 1.363(6) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C41 C43 1.367(7) .
C41 C42 1.398(6) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 H43 0.9500 .
C51 C53 1.347(7) .
C51 C52 1.396(9) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 H53 0.9500 .
C61 C63 1.355(7) .
C61 C62 1.392(8) .
C61 H61 0.9500 .
C62 H62 0.9500 .
C63 H63 0.9500 .
Cu2 N72 2.039(4) .
Cu2 N72 2.039(4) 2_655
Cu2 N72 2.039(4) 3_665
Cu2 P4 2.074(2) .
P3 N71 1.757(5) 2_655
P3 N71 1.757(5) 3_665
P3 N71 1.757(5) .
P4 N81 1.716(4) 2_655
P4 N81 1.716(4) 3_665
P4 N81 1.716(4) .
N71 N72 1.349(5) .
N71 C73 1.356(9) .
N72 C71 1.294(6) .
N81 C83 1.351(6) .
N81 N82 1.388(5) .
N82 C81 1.325(5) .
C71 C72 1.415(7) .
C71 H71 0.9500 .
C72 C73 1.360(10) .
C72 H72 0.9500 .
C73 H73 0.9500 .
C81 C82 1.396(7) .
C81 H81 0.9500 .
C82 C83 1.378(6) .
C82 H82 0.9500 .
C83 H83 0.9500 .
P5 F13 1.586(4) .
P5 F12 1.591(3) .
P5 F15 1.595(3) .
P5 F16 1.604(3) .
P5 F11 1.606(3) .
P5 F14 1.607(3) .
P6 F22 1.603(3) 3_565
P6 F22 1.603(3) 2_665
P6 F22 1.603(3) .
P6 F21 1.607(3) 3_565
P6 F21 1.607(3) .
P6 F21 1.607(3) 2_665
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
N31 P1 N11 C13 -126.8(4) .
N21 P1 N11 C13 131.1(4) .
N31 P1 N11 N12 51.7(4) .
N21 P1 N11 N12 -50.4(4) .
C13 N11 N12 C11 -0.4(5) .
P1 N11 N12 C11 -179.1(3) .
C13 N11 N12 Cu1 178.2(3) .
P1 N11 N12 Cu1 -0.5(4) .
N11 P1 N21 C23 -127.5(3) .
N31 P1 N21 C23 131.0(3) .
N11 P1 N21 N22 49.2(3) .
N31 P1 N21 N22 -52.3(3) .
C23 N21 N22 C21 0.2(4) .
P1 N21 N22 C21 -176.9(3) .
C23 N21 N22 Cu1 179.7(2) .
P1 N21 N22 Cu1 2.6(4) .
N11 P1 N31 C33 123.7(3) .
N21 P1 N31 C33 -135.1(3) .
N11 P1 N31 N32 -51.4(3) .
N21 P1 N31 N32 49.8(3) .
C33 N31 N32 C31 -0.1(4) .
P1 N31 N32 C31 175.6(3) .
C33 N31 N32 Cu1 -175.0(3) .
P1 N31 N32 Cu1 0.7(4) .
N51 P2 N41 C43 -10.2(5) .
N61 P2 N41 C43 93.5(4) .
Cu1 P2 N41 C43 -138.1(4) .
N51 P2 N41 N42 175.2(3) .
N61 P2 N41 N42 -81.1(3) .
Cu1 P2 N41 N42 47.4(3) .
C43 N41 N42 C42 -0.3(5) .
P2 N41 N42 C42 175.5(3) .
N61 P2 N51 C53 -23.0(5) .
N41 P2 N51 C53 78.5(5) .
Cu1 P2 N51 C53 -154.9(5) .
N61 P2 N51 N52 161.1(4) .
N41 P2 N51 N52 -97.4(4) .
Cu1 P2 N51 N52 29.2(4) .
C53 N51 N52 C52 0.5(7) .
P2 N51 N52 C52 177.4(4) .
N51 P2 N61 C63 79.6(4) .
N41 P2 N61 C63 -22.6(4) .
Cu1 P2 N61 C63 -149.2(4) .
N51 P2 N61 N62 -106.1(3) .
N41 P2 N61 N62 151.7(3) .
Cu1 P2 N61 N62 25.2(4) .
C63 N61 N62 C62 -0.6(5) .
P2 N61 N62 C62 -176.1(4) .
N11 N12 C11 C12 1.0(5) .
Cu1 N12 C11 C12 -177.0(4) .
N12 C11 C12 C13 -1.2(5) .
C11 C12 C13 N11 0.9(5) .
N12 N11 C13 C12 -0.4(5) .
P1 N11 C13 C12 178.4(3) .
N21 N22 C21 C22 -0.1(5) .
Cu1 N22 C21 C22 -179.4(3) .
N22 C21 C22 C23 -0.1(5) .
C21 C22 C23 N21 0.2(5) .
N22 N21 C23 C22 -0.3(4) .
P1 N21 C23 C22 176.9(3) .
N31 N32 C31 C32 0.0(5) .
Cu1 N32 C31 C32 173.3(3) .
N32 C31 C32 C33 0.0(5) .
N32 N31 C33 C32 0.1(5) .
P1 N31 C33 C32 -175.6(3) .
C31 C32 C33 N31 -0.1(5) .
N41 N42 C42 C41 0.3(5) .
C43 C41 C42 N42 -0.2(5) .
N42 N41 C43 C41 0.2(5) .
P2 N41 C43 C41 -174.5(4) .
C42 C41 C43 N41 0.0(5) .
N51 N52 C52 C51 1.0(8) .
C53 C51 C52 N52 -2.0(8) .
C52 C51 C53 N51 2.2(7) .
N52 N51 C53 C51 -1.7(7) .
P2 N51 C53 C51 -177.7(4) .
N61 N62 C62 C61 0.4(6) .
C63 C61 C62 N62 -0.1(7) .
C62 C61 C63 N61 -0.2(6) .
N62 N61 C63 C61 0.5(6) .
P2 N61 C63 C61 175.1(4) .
N71 P3 N71 N72 43.8(4) 2_655
N71 P3 N71 N72 -59.8(4) 3_665
N71 P3 N71 C73 -134.4(6) 2_655
N71 P3 N71 C73 122.0(6) 3_665
C73 N71 N72 C71 4.9(6) .
P3 N71 N72 C71 -173.6(3) .
C73 N71 N72 Cu2 -168.8(4) .
P3 N71 N72 Cu2 12.7(6) .
N81 P4 N81 C83 9.1(5) 2_655
N81 P4 N81 C83 -91.8(3) 3_665
Cu2 P4 N81 C83 138.7(4) .
N81 P4 N81 N82 -167.5(3) 2_655
N81 P4 N81 N82 91.6(4) 3_665
Cu2 P4 N81 N82 -38.0(3) .
C83 N81 N82 C81 0.4(5) .
P4 N81 N82 C81 177.8(3) .
N71 N72 C71 C72 -5.5(6) .
Cu2 N72 C71 C72 166.6(4) .
N72 C71 C72 C73 3.9(6) .
N72 N71 C73 C72 -2.3(7) .
P3 N71 C73 C72 176.1(4) .
C71 C72 C73 N71 -0.9(7) .
N81 N82 C81 C82 -0.4(5) .
N82 C81 C82 C83 0.3(5) .
N82 N81 C83 C82 -0.2(5) .
P4 N81 C83 C82 -176.9(4) .
C81 C82 C83 N81 -0.1(5) .
