#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:49:27 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176061 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/71/7037135.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_7037135
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_formula_moiety         'C9 H9 Cu N6 P, F6 P, 3(C2 H4 Cl2)'
_chemical_formula_sum            'C15 H21 Cl6 Cu F6 N6 P2'
_chemical_formula_weight         737.56
_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     heavy
_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            6
_cell_length_a                   21.2193(6)
_cell_length_b                   21.2193(6)
_cell_length_c                   10.6362(5)
_cell_measurement_reflns_used    37064
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.91
_cell_volume                     4147.4(3)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex2
_computing_data_reduction        Eval15
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      150(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  0.0310
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            41758
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.915
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.545
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_correction_T_min  0.6017
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_description       needle
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6026
_refine_ls_number_restraints     250
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0307
_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)+(0.0420P)²+0.5432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0677
_reflns_Friedel_coverage         0.993
_reflns_friedel_fraction_full    1.000
_reflns_friedel_fraction_max     1.000
_reflns_number_gt                5335
_reflns_number_total             6026
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03994k2.cif
_cod_data_source_block           l0683a
_cod_depositor_comments
'Adding full bibliography for 7037130--7037135.cif.'
_cod_database_code               7037135
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1A Cu 0.6667 0.3333 0.75118(12) 0.0204(3) Uani 0.851(3) 3 d DS T P A 1
P1A P 0.6667 0.3333 0.4509(3) 0.0188(6) Uani 0.851(3) 3 d DS T P A 1
N11A N 0.6124(3) 0.2406(2) 0.6480(4) 0.0195(12) Uani 0.851(3) 1 d D . P A 1
N21A N 0.6166(3) 0.2515(3) 0.5201(4) 0.0183(11) Uani 0.851(3) 1 d D . P A 1
C11A C 0.5769(4) 0.1855(4) 0.4608(6) 0.0274(19) Uani 0.851(3) 1 d D . P A 1
H11A H 0.5718 0.1780 0.3725 0.033 Uiso 0.851(3) 1 calc R U P A 1
C21A C 0.5467(6) 0.1335(4) 0.5489(6) 0.0328(19) Uani 0.851(3) 1 d D . P A 1
H21A H 0.5161 0.0827 0.5363 0.039 Uiso 0.851(3) 1 calc R U P A 1
C31A C 0.5703(4) 0.1707(3) 0.6645(7) 0.0280(19) Uani 0.851(3) 1 d D . P A 1
H31A H 0.5572 0.1477 0.7444 0.034 Uiso 0.851(3) 1 calc R U P A 1
Cu2A Cu 0.6667 0.3333 0.25195(12) 0.0253(3) Uani 0.851(3) 3 d DS T P A 1
P2A P 0.6667 0.3333 -0.0521(2) 0.0192(6) Uani 0.851(3) 3 d DS T P A 1
N12A N 0.5741(3) 0.2791(4) 0.1461(4) 0.0215(12) Uani 0.851(3) 1 d D . P A 1
N22A N 0.5838(2) 0.2848(4) 0.0172(4) 0.0201(12) Uani 0.851(3) 1 d D . P A 1
C12A C 0.5185(4) 0.2465(6) -0.0431(6) 0.029(2) Uani 0.851(3) 1 d D . P A 1
H12A H 0.5110 0.2440 -0.1314 0.035 Uiso 0.851(3) 1 calc R U P A 1
C22A C 0.4665(3) 0.2128(4) 0.0454(6) 0.0312(18) Uani 0.851(3) 1 d D . P A 1
H22A H 0.4160 0.1803 0.0324 0.037 Uiso 0.851(3) 1 calc R U P A 1
C32A C 0.5036(3) 0.2366(6) 0.1617(6) 0.0254(18) Uani 0.851(3) 1 d D . P A 1
H32A H 0.4803 0.2234 0.2414 0.030 Uiso 0.851(3) 1 calc R U P A 1
Cu1B Cu 0.6667 0.3333 -0.1246(10) 0.0306(17) Uiso 0.149(3) 3 d DS . P A 2
P1B P 0.6667 0.3333 0.1784(13) 0.0306(17) Uiso 0.149(3) 3 d DS . P A 2
N11B N 0.5737(8) 0.281(3) -0.0194(17) 0.0306(17) Uiso 0.149(3) 1 d D . P A 2
N21B N 0.5837(7) 0.289(3) 0.1091(17) 0.0306(17) Uiso 0.149(3) 1 d D . P A 2
C11B C 0.5183(11) 0.250(5) 0.170(2) 0.0306(17) Uiso 0.149(3) 1 d D . P A 2
H11B H 0.5110 0.2431 0.2578 0.037 Uiso 0.149(3) 1 calc R U P A 2
C21B C 0.4661(9) 0.224(3) 0.081(3) 0.0306(17) Uiso 0.149(3) 1 d D . P A 2
H21B H 0.4152 0.2041 0.0912 0.037 Uiso 0.149(3) 1 calc R U P A 2
C31B C 0.5047(13) 0.232(4) -0.033(3) 0.0306(17) Uiso 0.149(3) 1 d D . P A 2
H31B H 0.4836 0.2056 -0.1079 0.037 Uiso 0.149(3) 1 calc R U P A 2
Cu2B Cu 0.6667 0.3333 0.3750(10) 0.0306(17) Uiso 0.149(3) 3 d DS . P A 2
P2B P 0.6667 0.3333 0.6783(13) 0.0306(17) Uiso 0.149(3) 3 d DS . P A 2
N12B N 0.608(2) 0.2417(9) 0.4813(17) 0.0306(17) Uiso 0.149(3) 1 d D . P A 2
N22B N 0.624(2) 0.2505(6) 0.6077(18) 0.0306(17) Uiso 0.149(3) 1 d D . P A 2
C12B C 0.590(4) 0.1849(10) 0.668(3) 0.0306(17) Uiso 0.149(3) 1 d D . P A 2
H12B H 0.5940 0.1768 0.7551 0.037 Uiso 0.149(3) 1 calc R U P A 2
C22B C 0.549(4) 0.1340(12) 0.583(3) 0.0306(17) Uiso 0.149(3) 1 d D . P A 2
H22B H 0.5182 0.0833 0.5969 0.037 Uiso 0.149(3) 1 calc R U P A 2
C32B C 0.561(4) 0.1721(13) 0.468(3) 0.0306(17) Uiso 0.149(3) 1 d D . P A 2
H32B H 0.5376 0.1500 0.3912 0.037 Uiso 0.149(3) 1 calc R U P A 2
Cu3 Cu 0.0000 0.0000 0.57238(7) 0.01261(18) Uani 1 3 d DS TU P . .
P3 P 0.0000 0.0000 0.26829(15) 0.0099(4) Uani 1 3 d DS TU P . .
N13 N 0.0930(2) 0.0411(2) 0.4693(3) 0.0156(8) Uani 1 1 d D U . . .
N23 N 0.08266(17) 0.0362(2) 0.3401(3) 0.0121(7) Uani 1 1 d D U . . .
C13 C 0.1485(2) 0.0642(3) 0.2804(4) 0.0168(10) Uani 1 1 d D U . . .
H13 H 0.1559 0.0672 0.1920 0.020 Uiso 1 1 calc R U . . .
C23 C 0.2008(3) 0.0867(3) 0.3686(4) 0.0231(12) Uani 1 1 d D U . . .
H23 H 0.2517 0.1082 0.3554 0.028 Uiso 1 1 calc R U . . .
C33 C 0.1640(2) 0.0718(3) 0.4851(4) 0.0182(10) Uani 1 1 d D U . . .
H33 H 0.1874 0.0825 0.5647 0.022 Uiso 1 1 calc R U . . .
P4 P 0.40424(8) 0.22198(8) 0.51531(16) 0.0274(3) Uani 1 1 d . . . . .
F14 F 0.4366(2) 0.2168(4) 0.6453(3) 0.0749(15) Uani 1 1 d . . . . .
F24 F 0.4025(3) 0.1509(2) 0.4680(6) 0.0808(18) Uani 1 1 d . . . . .
F34 F 0.3711(2) 0.2269(2) 0.3807(4) 0.0641(13) Uani 1 1 d . . . . .
F44 F 0.4052(3) 0.2924(2) 0.5591(6) 0.0810(16) Uani 1 1 d . . . . .
F54 F 0.48413(18) 0.2690(2) 0.4597(4) 0.0496(10) Uani 1 1 d . . . . .
F64 F 0.32389(17) 0.1749(2) 0.5691(3) 0.0520(11) Uani 1 1 d . . . . .
Cl15 Cl 0.42674(11) 0.45180(10) 0.3529(2) 0.0570(5) Uani 1 1 d . . . . .
Cl25 Cl 0.54819(10) 0.44952(13) 0.14064(16) 0.0608(5) Uani 1 1 d . . . . .
C15 C 0.4085(4) 0.3973(4) 0.2155(8) 0.060(2) Uani 1 1 d . . . . .
H15A H 0.3603 0.3529 0.2246 0.071 Uiso 1 1 calc R U . . .
H15B H 0.4061 0.4247 0.1421 0.071 Uiso 1 1 calc R U . . .
C25 C 0.4624(4) 0.3759(5) 0.1909(10) 0.069(3) Uani 1 1 d . . . . .
H25A H 0.4435 0.3377 0.1253 0.082 Uiso 1 1 calc R U . . .
H25B H 0.4698 0.3546 0.2684 0.082 Uiso 1 1 calc R U . . .
Cl16 Cl 0.21386(9) 0.28206(10) 0.60163(17) 0.0500(5) Uani 1 1 d . . . . .
Cl26 Cl 0.11153(8) 0.21384(8) 0.34494(15) 0.0406(3) Uani 1 1 d . . . . .
C16 C 0.2469(3) 0.2805(4) 0.4500(6) 0.0360(15) Uani 1 1 d . . . . .
H16A H 0.2981 0.3201 0.4431 0.043 Uiso 1 1 calc R U . . .
H16B H 0.2458 0.2337 0.4377 0.043 Uiso 1 1 calc R U . . .
C26 C 0.2021(3) 0.2896(3) 0.3477(6) 0.0367(14) Uani 1 1 d . . . . .
H26A H 0.2254 0.2940 0.2651 0.044 Uiso 1 1 calc R U . . .
H26B H 0.2005 0.3348 0.3629 0.044 Uiso 1 1 calc R U . . .
Cl17 Cl 0.58485(10) 0.63079(12) 0.3709(2) 0.0588(5) Uani 1 1 d D . . . .
Cl27 Cl 0.75936(9) 0.72242(9) 0.10262(17) 0.0458(4) Uani 1 1 d D . . . .
C17A C 0.6656(17) 0.6926(13) 0.284(3) 0.090(12) Uani 0.36(3) 1 d D U P B 3
H17A H 0.6621 0.7356 0.2585 0.108 Uiso 0.36(3) 1 calc R U P B 3
H17B H 0.7086 0.7096 0.3394 0.108 Uiso 0.36(3) 1 calc R U P B 3
C27A C 0.6745(12) 0.6602(12) 0.180(2) 0.066(9) Uani 0.36(3) 1 d D U P B 3
H27A H 0.6335 0.6465 0.1208 0.079 Uiso 0.36(3) 1 calc R U P B 3
H27B H 0.6749 0.6154 0.2040 0.079 Uiso 0.36(3) 1 calc R U P B 3
C17B C 0.6685(7) 0.6537(11) 0.2914(15) 0.074(6) Uani 0.64(3) 1 d D U P B 4
H17C H 0.7098 0.6776 0.3509 0.088 Uiso 0.64(3) 1 calc R U P B 4
H17D H 0.6665 0.6089 0.2594 0.088 Uiso 0.64(3) 1 calc R U P B 4
C27B C 0.6784(8) 0.6997(10) 0.1933(16) 0.071(6) Uani 0.64(3) 1 d D U P B 4
H27C H 0.6822 0.7450 0.2268 0.086 Uiso 0.64(3) 1 calc R U P B 4
H27D H 0.6354 0.6765 0.1374 0.086 Uiso 0.64(3) 1 calc R U P B 4
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'
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_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' 0.0098341 0.0168836 0.0893284 -0.0494070 -0.0051715 0.0058218
-0.0205745 -0.0514711 0.0287166
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
N11A Cu1A N11A 93.62(17) 2_655 3_665
N11A Cu1A N11A 93.62(17) 2_655 .
N11A Cu1A N11A 93.62(17) 3_665 .
N11A Cu1A P2A 122.66(13) 2_655 1_556
N11A Cu1A P2A 122.66(13) 3_665 1_556
N11A Cu1A P2A 122.66(13) . 1_556
N21A P1A N21A 102.3(2) 2_655 .
N21A P1A N21A 102.3(2) 2_655 3_665
N21A P1A N21A 102.3(2) . 3_665
N21A P1A Cu2A 115.90(17) 2_655 .
N21A P1A Cu2A 115.90(17) . .
N21A P1A Cu2A 115.90(17) 3_665 .
C31A N11A N21A 105.8(5) . .
C31A N11A Cu1A 139.6(4) . .
N21A N11A Cu1A 114.5(4) . .
C11A N21A N11A 109.2(5) . .
C11A N21A P1A 126.8(4) . .
N11A N21A P1A 124.0(4) . .
C21A C11A N21A 108.3(5) . .
C21A C11A H11A 125.8 . .
N21A C11A H11A 125.8 . .
C11A C21A C31A 105.0(5) . .
C11A C21A H21A 127.5 . .
C31A C21A H21A 127.5 . .
N11A C31A C21A 111.6(6) . .
N11A C31A H31A 124.2 . .
C21A C31A H31A 124.2 . .
N12A Cu2A N12A 92.64(17) 2_655 .
N12A Cu2A N12A 92.65(17) 2_655 3_665
N12A Cu2A N12A 92.65(17) . 3_665
N12A Cu2A P1A 123.37(13) 2_655 .
N12A Cu2A P1A 123.37(13) . .
N12A Cu2A P1A 123.37(13) 3_665 .
N22A P2A N22A 102.5(2) 2_655 .
N22A P2A N22A 102.5(2) 2_655 3_665
N22A P2A N22A 102.5(2) . 3_665
N22A P2A Cu1A 115.76(17) 2_655 1_554
N22A P2A Cu1A 115.75(17) . 1_554
N22A P2A Cu1A 115.75(17) 3_665 1_554
C32A N12A N22A 104.7(5) . .
C32A N12A Cu2A 139.4(4) . .
N22A N12A Cu2A 115.9(4) . .
C12A N22A N12A 110.5(5) . .
C12A N22A P2A 126.2(4) . .
N12A N22A P2A 123.2(4) . .
C22A C12A N22A 107.8(5) . .
C22A C12A H12A 126.1 . .
N22A C12A H12A 126.1 . .
C12A C22A C32A 105.0(5) . .
C12A C22A H22A 127.5 . .
C32A C22A H22A 127.5 . .
N12A C32A C22A 111.9(5) . .
N12A C32A H32A 124.1 . .
C22A C32A H32A 124.1 . .
N11B Cu1B N11B 92.9(7) 2_655 3_665
N11B Cu1B N11B 92.9(7) 2_655 .
N11B Cu1B N11B 92.9(7) 3_665 .
N11B Cu1B P2B 123.2(5) 2_655 1_554
N11B Cu1B P2B 123.2(5) 3_665 1_554
N11B Cu1B P2B 123.2(5) . 1_554
N21B P1B N21B 102.5(7) . 2_655
N21B P1B N21B 102.5(7) . 3_665
N21B P1B N21B 102.5(7) 2_655 3_665
N21B P1B Cu2B 115.8(6) . .
N21B P1B Cu2B 115.8(6) 2_655 .
N21B P1B Cu2B 115.8(6) 3_665 .
C31B N11B N21B 104.3(13) . .
C31B N11B Cu1B 139.5(15) . .
N21B N11B Cu1B 115.3(10) . .
C11B N21B N11B 110.1(11) . .
C11B N21B P1B 126.1(14) . .
N11B N21B P1B 123.6(12) . .
C21B C11B N21B 107.1(13) . .
C21B C11B H11B 126.4 . .
N21B C11B H11B 126.4 . .
C11B C21B C31B 104.0(14) . .
C11B C21B H21B 128.0 . .
C31B C21B H21B 128.0 . .
N11B C31B C21B 110.6(16) . .
N11B C31B H31B 124.7 . .
C21B C31B H31B 124.7 . .
N12B Cu2B N12B 92.4(7) . 2_655
N12B Cu2B N12B 92.4(7) . 3_665
N12B Cu2B N12B 92.4(7) 2_655 3_665
N12B Cu2B P1B 123.5(5) . .
N12B Cu2B P1B 123.5(5) 2_655 .
N12B Cu2B P1B 123.5(5) 3_665 .
N22B P2B N22B 101.9(7) 2_655 .
N22B P2B N22B 101.9(7) 2_655 3_665
N22B P2B N22B 101.9(7) . 3_665
N22B P2B Cu1B 116.3(6) 2_655 1_556
N22B P2B Cu1B 116.3(6) . 1_556
N22B P2B Cu1B 116.2(6) 3_665 1_556
C32B N12B N22B 104.7(11) . .
C32B N12B Cu2B 140.4(13) . .
N22B N12B Cu2B 114.7(11) . .
C12B N22B N12B 110.7(11) . .
C12B N22B P2B 125.6(14) . .
N12B N22B P2B 122.7(14) . .
C22B C12B N22B 107.5(12) . .
C22B C12B H12B 126.3 . .
N22B C12B H12B 126.3 . .
C12B C22B C32B 105.3(11) . .
C12B C22B H22B 127.4 . .
C32B C22B H22B 127.4 . .
N12B C32B C22B 111.7(12) . .
N12B C32B H32B 124.1 . .
C22B C32B H32B 124.1 . .
N13 Cu3 N13 93.68(13) . 3
N13 Cu3 N13 93.68(13) . 2
N13 Cu3 N13 93.68(13) 3 2
N13 Cu3 P3 122.62(9) . 4
N13 Cu3 P3 122.62(9) 3 4
N13 Cu3 P3 122.62(9) 2 4
N23 P3 N23 101.45(14) 3 2
N23 P3 N23 101.45(14) 3 .
N23 P3 N23 101.45(14) 2 .
N23 P3 Cu3 116.64(12) 3 4_554
N23 P3 Cu3 116.64(12) 2 4_554
N23 P3 Cu3 116.64(12) . 4_554
C33 N13 N23 105.2(3) . .
C33 N13 Cu3 140.1(3) . .
N23 N13 Cu3 114.7(3) . .
C13 N23 N13 109.7(3) . .
C13 N23 P3 125.8(3) . .
N13 N23 P3 124.5(3) . .
C23 C13 N23 108.2(4) . .
C23 C13 H13 125.9 . .
N23 C13 H13 125.9 . .
C13 C23 C33 105.5(4) . .
C13 C23 H23 127.3 . .
C33 C23 H23 127.3 . .
N13 C33 C23 111.4(4) . .
N13 C33 H33 124.3 . .
C23 C33 H33 124.3 . .
F44 P4 F24 178.6(4) . .
F44 P4 F14 90.5(4) . .
F24 P4 F14 90.9(4) . .
F44 P4 F54 90.6(2) . .
F24 P4 F54 89.4(3) . .
F14 P4 F54 90.3(2) . .
F44 P4 F64 89.4(3) . .
F24 P4 F64 90.5(3) . .
F14 P4 F64 90.5(2) . .
F54 P4 F64 179.2(2) . .
F44 P4 F34 90.0(3) . .
F24 P4 F34 88.6(3) . .
F14 P4 F34 179.5(3) . .
F54 P4 F34 89.5(2) . .
F64 P4 F34 89.7(2) . .
C25 C15 Cl15 113.7(6) . .
C25 C15 H15A 108.8 . .
Cl15 C15 H15A 108.8 . .
C25 C15 H15B 108.8 . .
Cl15 C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
C15 C25 Cl25 113.5(6) . .
C15 C25 H25A 108.9 . .
Cl25 C25 H25A 108.9 . .
C15 C25 H25B 108.9 . .
Cl25 C25 H25B 108.9 . .
H25A C25 H25B 107.7 . .
C26 C16 Cl16 111.8(4) . .
C26 C16 H16A 109.3 . .
Cl16 C16 H16A 109.3 . .
C26 C16 H16B 109.3 . .
Cl16 C16 H16B 109.3 . .
H16A C16 H16B 107.9 . .
C16 C26 Cl26 111.0(4) . .
C16 C26 H26A 109.4 . .
Cl26 C26 H26A 109.4 . .
C16 C26 H26B 109.4 . .
Cl26 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
C27A C17A Cl17 111.7(13) . .
C27A C17A H17A 109.3 . .
Cl17 C17A H17A 109.3 . .
C27A C17A H17B 109.3 . .
Cl17 C17A H17B 109.3 . .
H17A C17A H17B 107.9 . .
C17A C27A Cl27 109.8(12) . .
C17A C27A H27A 109.7 . .
Cl27 C27A H27A 109.7 . .
C17A C27A H27B 109.7 . .
Cl27 C27A H27B 109.7 . .
H27A C27A H27B 108.2 . .
C27B C17B Cl17 109.1(10) . .
C27B C17B H17C 109.9 . .
Cl17 C17B H17C 109.9 . .
C27B C17B H17D 109.9 . .
Cl17 C17B H17D 109.9 . .
H17C C17B H17D 108.3 . .
C17B C27B Cl27 112.4(9) . .
C17B C27B H27C 109.1 . .
Cl27 C27B H27C 109.1 . .
C17B C27B H27D 109.1 . .
Cl27 C27B H27D 109.1 . .
H27C C27B H27D 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1A N11A 2.033(4) 2_655
Cu1A N11A 2.033(4) 3_665
Cu1A N11A 2.033(4) .
Cu1A P2A 2.092(3) 1_556
P1A N21A 1.686(5) 2_655
P1A N21A 1.686(5) .
P1A N21A 1.686(5) 3_665
P1A Cu2A 2.116(3) .
N11A C31A 1.306(7) .
N11A N21A 1.375(6) .
N21A C11A 1.374(7) .
C11A C21A 1.342(8) .
C11A H11A 0.9500 .
C21A C31A 1.410(8) .
C21A H21A 0.9500 .
C31A H31A 0.9500 .
Cu2A N12A 2.047(4) 2_655
Cu2A N12A 2.047(4) .
Cu2A N12A 2.048(4) 3_665
P2A N22A 1.699(5) 2_655
P2A N22A 1.699(5) .
P2A N22A 1.699(5) 3_665
P2A Cu1A 2.092(3) 1_554
N12A C32A 1.316(7) .
N12A N22A 1.382(6) .
N22A C12A 1.366(7) .
C12A C22A 1.351(8) .
C12A H12A 0.9500 .
C22A C32A 1.417(8) .
C22A H22A 0.9500 .
C32A H32A 0.9500 .
Cu1B N11B 2.046(11) 2_655
Cu1B N11B 2.046(11) 3_665
Cu1B N11B 2.046(11) .
Cu1B P2B 2.096(18) 1_554
P1B N21B 1.694(11) .
P1B N21B 1.694(11) 2_655
P1B N21B 1.694(11) 3_665
P1B Cu2B 2.091(18) .
N11B C31B 1.314(12) .
N11B N21B 1.380(11) .
N21B C11B 1.371(12) .
C11B C21B 1.348(12) .
C11B H11B 0.9500 .
C21B C31B 1.418(13) .
C21B H21B 0.9500 .
C31B H31B 0.9500 .
Cu2B N12B 2.047(11) .
Cu2B N12B 2.047(11) 2_655
Cu2B N12B 2.047(11) 3_665
P2B N22B 1.697(11) 2_655
P2B N22B 1.697(11) .
P2B N22B 1.697(11) 3_665
P2B Cu1B 2.096(18) 1_556
N12B C32B 1.312(12) .
N12B N22B 1.377(11) .
N22B C12B 1.368(11) .
C12B C22B 1.345(12) .
C12B H12B 0.9500 .
C22B C32B 1.416(12) .
C22B H22B 0.9500 .
C32B H32B 0.9500 .
Cu3 N13 2.034(4) .
Cu3 N13 2.034(4) 3
Cu3 N13 2.034(4) 2
Cu3 P3 2.0838(17) 4
P3 N23 1.704(3) 3
P3 N23 1.704(3) 2
P3 N23 1.704(3) .
P3 Cu3 2.0838(17) 4_554
N13 C33 1.319(6) .
N13 N23 1.387(4) .
N23 C13 1.370(5) .
C13 C23 1.345(6) .
C13 H13 0.9500 .
C23 C33 1.414(6) .
C23 H23 0.9500 .
C33 H33 0.9500 .
P4 F44 1.555(4) .
P4 F24 1.572(5) .
P4 F14 1.573(4) .
P4 F54 1.590(4) .
P4 F64 1.590(3) .
P4 F34 1.621(4) .
Cl15 C15 1.782(8) .
Cl25 C25 1.788(8) .
C15 C25 1.448(11) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
Cl16 C16 1.765(7) .
Cl26 C26 1.785(6) .
C16 C26 1.520(9) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
Cl17 C17B 1.800(11) .
Cl17 C17A 1.804(13) .
Cl27 C27A 1.810(12) .
Cl27 C27B 1.812(11) .
C17A C27A 1.370(17) .
C17A H17A 0.9900 .
C17A H17B 0.9900 .
C27A H27A 0.9900 .
C27A H27B 0.9900 .
C17B C27B 1.372(15) .
C17B H17C 0.9900 .
C17B H17D 0.9900 .
C27B H27C 0.9900 .
C27B H27D 0.9900 .
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
C31A N11A N21A C11A -1.4(9) .
Cu1A N11A N21A C11A -178.8(6) .
C31A N11A N21A P1A -178.5(6) .
Cu1A N11A N21A P1A 4.1(8) .
N21A P1A N21A C11A -126.3(8) 2_655
N21A P1A N21A C11A 127.9(8) 3_665
Cu2A P1A N21A C11A 0.8(8) .
N21A P1A N21A N11A 50.2(6) 2_655
N21A P1A N21A N11A -55.5(5) 3_665
Cu2A P1A N21A N11A 177.3(5) .
N11A N21A C11A C21A 1.2(11) .
P1A N21A C11A C21A 178.2(8) .
N21A C11A C21A C31A -0.5(12) .
N21A N11A C31A C21A 1.1(10) .
Cu1A N11A C31A C21A 177.4(8) .
C11A C21A C31A N11A -0.4(13) .
C32A N12A N22A C12A 1.1(12) .
Cu2A N12A N22A C12A 180.0(7) .
C32A N12A N22A P2A -178.9(8) .
Cu2A N12A N22A P2A -0.1(10) .
N22A P2A N22A C12A -127.0(9) 2_655
N22A P2A N22A C12A 127.0(10) 3_665
Cu1A P2A N22A C12A 0.0(9) 1_554
N22A P2A N22A N12A 53.1(7) 2_655
N22A P2A N22A N12A -53.0(6) 3_665
Cu1A P2A N22A N12A -180.0(6) 1_554
N12A N22A C12A C22A -3.0(11) .
P2A N22A C12A C22A 177.0(7) .
N22A C12A C22A C32A 3.4(11) .
N22A N12A C32A C22A 1.1(12) .
Cu2A N12A C32A C22A -177.3(7) .
C12A C22A C32A N12A -2.9(12) .
C31B N11B N21B C11B -7(9) .
Cu1B N11B N21B C11B -178(6) .
C31B N11B N21B P1B 167(6) .
Cu1B N11B N21B P1B -4(8) .
N21B P1B N21B C11B 123(8) 2_655
N21B P1B N21B C11B -131(8) 3_665
Cu2B P1B N21B C11B -4(8) .
N21B P1B N21B N11B -50(5) 2_655
N21B P1B N21B N11B 55(5) 3_665
Cu2B P1B N21B N11B -178(5) .
N11B N21B C11B C21B -6(10) .
P1B N21B C11B C21B -180(5) .
N21B C11B C21B C31B 15(9) .
N21B N11B C31B C21B 17(8) .
Cu1B N11B C31B C21B -176(6) .
C11B C21B C31B N11B -21(8) .
C32B N12B N22B C12B 4(8) .
Cu2B N12B N22B C12B -172(4) .
C32B N12B N22B P2B -165(5) .
Cu2B N12B N22B P2B 20(6) .
N22B P2B N22B C12B 128(6) 2_655
N22B P2B N22B C12B -127(6) 3_665
Cu1B P2B N22B C12B 1(6) 1_556
N22B P2B N22B N12B -65(4) 2_655
N22B P2B N22B N12B 40(4) 3_665
Cu1B P2B N22B N12B 168(4) 1_556
N12B N22B C12B C22B -3(9) .
P2B N22B C12B C22B 166(6) .
N22B C12B C22B C32B 1(10) .
N22B N12B C32B C22B -3(9) .
Cu2B N12B C32B C22B 170(6) .
C12B C22B C32B N12B 2(11) .
C33 N13 N23 C13 0.3(6) .
Cu3 N13 N23 C13 -178.9(3) .
C33 N13 N23 P3 179.7(3) .
Cu3 N13 N23 P3 0.5(5) .
N23 P3 N23 C13 126.9(5) 3
N23 P3 N23 C13 -128.8(5) 2
Cu3 P3 N23 C13 -1.0(5) 4_554
N23 P3 N23 N13 -52.5(4) 3
N23 P3 N23 N13 51.8(4) 2
Cu3 P3 N23 N13 179.7(3) 4_554
N13 N23 C13 C23 0.1(6) .
P3 N23 C13 C23 -179.3(4) .
N23 C13 C23 C33 -0.5(6) .
N23 N13 C33 C23 -0.6(6) .
Cu3 N13 C33 C23 178.3(4) .
C13 C23 C33 N13 0.7(6) .
Cl15 C15 C25 Cl25 -70.7(9) .
Cl16 C16 C26 Cl26 -65.5(5) .
Cl17 C17A C27A Cl27 -176(2) .
Cl17 C17B C27B Cl27 -177.2(10) .
