#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:49:27 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176061 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/71/7037133.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_7037133
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                   21.2337(5)
_cell_length_b                   21.2337(5)
_cell_length_c                   10.6155(4)
_cell_measurement_reflns_used    33993
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.92
_cell_volume                     4145.0(2)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex2
_computing_data_reduction        'Eval15, SADABS-2012/1'
_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  0.0476
_diffrn_reflns_av_unetI/netI     0.0370
_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       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            46288
_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         27.479
_diffrn_reflns_theta_min         1.918
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.546
_exptl_absorpt_correction_T_max  0.9445
_exptl_absorpt_correction_T_min  0.6110
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_description       needle
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.356
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6330
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0462
_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)+(0.0617P)²+4.1725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1176
_reflns_Friedel_coverage         0.993
_reflns_friedel_fraction_full    1.000
_reflns_friedel_fraction_max     1.000
_reflns_number_gt                5148
_reflns_number_total             6330
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03994k2.cif
_cod_data_source_block           l0684a
_cod_depositor_comments
'Adding full bibliography for 7037130--7037135.cif.'
_cod_original_cell_volume        4145.0(3)
_cod_database_code               7037133
_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 0.74942(17) 0.0199(5) Uani 0.647(4) 3 d DS T P A 1
P1A P 0.6667 0.3333 0.4484(4) 0.0191(9) Uani 0.647(4) 3 d DS T P A 1
N11A N 0.6131(5) 0.2403(4) 0.6474(8) 0.0214(19) Uani 0.647(4) 1 d D . P A 1
N21A N 0.6168(5) 0.2509(4) 0.5197(8) 0.0205(18) Uani 0.647(4) 1 d D . P A 1
C11A C 0.5769(13) 0.1862(7) 0.4566(11) 0.030(3) Uani 0.647(4) 1 d D . P A 1
H11A H 0.5718 0.1800 0.3679 0.036 Uiso 0.647(4) 1 calc R U P A 1
C21A C 0.5469(7) 0.1334(5) 0.5427(11) 0.029(3) Uani 0.647(4) 1 d D . P A 1
H21A H 0.5159 0.0828 0.5289 0.034 Uiso 0.647(4) 1 calc R U P A 1
C31A C 0.5718(10) 0.1702(6) 0.6603(9) 0.026(3) Uani 0.647(4) 1 d D . P A 1
H31A H 0.5595 0.1462 0.7395 0.031 Uiso 0.647(4) 1 calc R U P A 1
Cu2A Cu 0.6667 0.3333 0.25005(18) 0.0248(6) Uani 0.647(4) 3 d DS T P A 1
P2A P 0.6667 0.3333 -0.0540(3) 0.0183(9) Uani 0.647(4) 3 d DS T P A 1
N12A N 0.5746(4) 0.2797(5) 0.1448(8) 0.024(2) Uani 0.647(4) 1 d D . P A 1
N22A N 0.5839(4) 0.2846(5) 0.0160(8) 0.025(2) Uani 0.647(4) 1 d D . P A 1
C12A C 0.5187(7) 0.2451(11) -0.0452(10) 0.030(4) Uani 0.647(4) 1 d D . P A 1
H12A H 0.5115 0.2405 -0.1338 0.036 Uiso 0.647(4) 1 calc R U P A 1
C22A C 0.4671(5) 0.2140(7) 0.0436(11) 0.028(3) Uani 0.647(4) 1 d D . P A 1
H22A H 0.4162 0.1836 0.0311 0.033 Uiso 0.647(4) 1 calc R U P A 1
C32A C 0.5047(6) 0.2366(10) 0.1600(9) 0.022(3) Uani 0.647(4) 1 d D . P A 1
H32A H 0.4818 0.2219 0.2399 0.027 Uiso 0.647(4) 1 calc R U P A 1
Cu1B Cu 0.6667 0.3333 -0.1275(5) 0.0317(12) Uiso 0.353(4) 3 d DS . P A 2
P1B P 0.6667 0.3333 0.1761(8) 0.0235(17) Uiso 0.353(4) 3 d DS . P A 2
N11B N 0.5739(6) 0.2816(12) -0.0215(12) 0.027(6) Uiso 0.353(4) 1 d D . P A 2
N21B N 0.5840(6) 0.2850(11) 0.1067(13) 0.025(5) Uiso 0.353(4) 1 d D . P A 2
C11B C 0.5188(9) 0.251(3) 0.1697(19) 0.043(11) Uiso 0.353(4) 1 d D . P A 2
H11B H 0.5122 0.2509 0.2583 0.052 Uiso 0.353(4) 1 calc R U P A 2
C21B C 0.4663(8) 0.2195(14) 0.0837(18) 0.030(7) Uiso 0.353(4) 1 d D . P A 2
H21B H 0.4155 0.1900 0.0976 0.036 Uiso 0.353(4) 1 calc R U P A 2
C31B C 0.5039(8) 0.240(2) -0.0340(18) 0.032(9) Uiso 0.353(4) 1 d D . P A 2
H31B H 0.4803 0.2242 -0.1133 0.038 Uiso 0.353(4) 1 calc R U P A 2
Cu2B Cu 0.6667 0.3333 0.3736(4) 0.0280(12) Uiso 0.353(4) 3 d DS . P A 2
P2B P 0.6667 0.3333 0.6769(8) 0.0275(18) Uiso 0.353(4) 3 d DS . P A 2
N12B N 0.6078(11) 0.2415(7) 0.4795(12) 0.026(5) Uiso 0.353(4) 1 d D . P A 2
N22B N 0.6169(12) 0.2513(6) 0.6071(12) 0.026(6) Uiso 0.353(4) 1 d D . P A 2
C12B C 0.582(3) 0.1864(9) 0.6712(18) 0.046(10) Uiso 0.353(4) 1 d D . P A 2
H12B H 0.5816 0.1801 0.7599 0.055 Uiso 0.353(4) 1 calc R U P A 2
C22B C 0.5483(12) 0.1341(8) 0.5856(16) 0.020(6) Uiso 0.353(4) 1 d D . P A 2
H22B H 0.5194 0.0832 0.5999 0.024 Uiso 0.353(4) 1 calc R U P A 2
C32B C 0.566(3) 0.1713(9) 0.4678(17) 0.029(8) Uiso 0.353(4) 1 d D . P A 2
H32B H 0.5482 0.1476 0.3891 0.035 Uiso 0.353(4) 1 calc R U P A 2
Cu3 Cu 0.0000 0.0000 0.57127(10) 0.0179(3) Uani 1 3 d DS T P . .
P3 P 0.0000 0.0000 0.2673(2) 0.0151(5) Uani 1 3 d DS T P . .
N13 N 0.0926(3) 0.0411(3) 0.4671(4) 0.0201(10) Uani 1 1 d D . . . .
N23 N 0.0826(2) 0.0358(3) 0.3383(4) 0.0181(9) Uani 1 1 d D . . . .
C13 C 0.1486(3) 0.0643(3) 0.2784(5) 0.0195(11) Uani 1 1 d D . . . .
H13 H 0.1561 0.0673 0.1898 0.023 Uiso 1 1 calc R U . . .
C23 C 0.2007(3) 0.0874(3) 0.3669(5) 0.0235(13) Uani 1 1 d D . . . .
H23 H 0.2517 0.1092 0.3543 0.028 Uiso 1 1 calc R U . . .
C33 C 0.1628(3) 0.0719(3) 0.4837(5) 0.0238(13) Uani 1 1 d D . . . .
H33 H 0.1858 0.0827 0.5639 0.029 Uiso 1 1 calc R U . . .
P4 P 0.40422(9) 0.22198(10) 0.51428(17) 0.0296(4) Uani 1 1 d . . . . .
F14 F 0.4372(3) 0.2169(4) 0.6443(5) 0.0735(17) Uani 1 1 d . . . . .
F24 F 0.4039(3) 0.1515(3) 0.4662(7) 0.0802(19) Uani 1 1 d . . . . .
F34 F 0.3708(3) 0.2264(3) 0.3811(5) 0.0674(16) Uani 1 1 d . . . . .
F44 F 0.4042(3) 0.2920(3) 0.5592(7) 0.083(2) Uani 1 1 d . . . . .
F54 F 0.4841(2) 0.2706(3) 0.4590(5) 0.0547(13) Uani 1 1 d . . . . .
F64 F 0.3238(2) 0.1738(3) 0.5677(4) 0.0552(13) Uani 1 1 d . . . . .
Cl15 Cl 0.42794(14) 0.45242(13) 0.3496(2) 0.0614(6) Uani 1 1 d . . . . .
Cl25 Cl 0.54830(11) 0.44847(14) 0.1376(2) 0.0614(6) Uani 1 1 d . . . . .
C15 C 0.4088(5) 0.3972(5) 0.2130(11) 0.066(3) Uani 1 1 d . . . . .
H15A H 0.3606 0.3531 0.2231 0.079 Uiso 1 1 calc R U . . .
H15B H 0.4062 0.4243 0.1392 0.079 Uiso 1 1 calc R U . . .
C25 C 0.4616(5) 0.3757(6) 0.1885(12) 0.075(3) Uani 1 1 d . . . . .
H25A H 0.4422 0.3374 0.1230 0.090 Uiso 1 1 calc R U . . .
H25B H 0.4687 0.3542 0.2662 0.090 Uiso 1 1 calc R U . . .
Cl16 Cl 0.21444(10) 0.28106(13) 0.60058(18) 0.0534(6) Uani 1 1 d . . . . .
Cl26 Cl 0.11120(10) 0.21325(10) 0.34427(19) 0.0412(4) Uani 1 1 d . . . . .
C16 C 0.2473(4) 0.2810(4) 0.4475(7) 0.0407(17) Uani 1 1 d . . . . .
H16A H 0.2982 0.3213 0.4403 0.049 Uiso 1 1 calc R U . . .
H16B H 0.2470 0.2347 0.4335 0.049 Uiso 1 1 calc R U . . .
C26 C 0.2016(4) 0.2898(4) 0.3482(7) 0.0405(17) Uani 1 1 d . . . . .
H26A H 0.2247 0.2954 0.2647 0.049 Uiso 1 1 calc R U . . .
H26B H 0.1994 0.3344 0.3655 0.049 Uiso 1 1 calc R U . . .
Cl17 Cl 0.58466(12) 0.63136(15) 0.3691(2) 0.0623(6) Uani 1 1 d D . . . .
Cl27 Cl 0.75909(11) 0.72184(11) 0.1009(2) 0.0491(5) Uani 1 1 d D . . . .
C17A C 0.6674(15) 0.6907(14) 0.285(3) 0.080(11) Uani 0.40(3) 1 d D U P B 3
H17A H 0.6699 0.7378 0.2694 0.096 Uiso 0.40(3) 1 calc R U P B 3
H17B H 0.7097 0.7000 0.3373 0.096 Uiso 0.40(3) 1 calc R U P B 3
C27A C 0.6719(10) 0.6623(15) 0.173(2) 0.065(9) Uani 0.40(3) 1 d D U P B 3
H27A H 0.6324 0.6569 0.1161 0.078 Uiso 0.40(3) 1 calc R U P B 3
H27B H 0.6663 0.6136 0.1860 0.078 Uiso 0.40(3) 1 calc R U P B 3
C17B C 0.6673(10) 0.6527(14) 0.286(2) 0.080(8) Uani 0.60(3) 1 d D U P B 4
H17C H 0.7089 0.6736 0.3448 0.096 Uiso 0.60(3) 1 calc R U P B 4
H17D H 0.6629 0.6078 0.2491 0.096 Uiso 0.60(3) 1 calc R U P B 4
C27B C 0.6792(11) 0.7012(13) 0.192(2) 0.079(7) Uani 0.60(3) 1 d D U P B 4
H27C H 0.6853 0.7466 0.2299 0.094 Uiso 0.60(3) 1 calc R U P B 4
H27D H 0.6363 0.6810 0.1361 0.094 Uiso 0.60(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' 0.0011498 -0.0030083 -0.0939032 0.0443593 0.0493876 -0.0025240
0.0314298 -0.0225547 0.0069977
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 94.2(4) 2_655 .
N11A Cu1A N11A 94.2(4) 2_655 3_665
N11A Cu1A N11A 94.2(4) . 3_665
N11A Cu1A P2A 122.2(3) 2_655 1_556
N11A Cu1A P2A 122.2(3) . 1_556
N11A Cu1A P2A 122.2(3) 3_665 1_556
N21A P1A N21A 101.8(4) . 2_655
N21A P1A N21A 101.8(4) . 3_665
N21A P1A N21A 101.8(4) 2_655 3_665
N21A P1A Cu2A 116.3(3) . .
N21A P1A Cu2A 116.3(3) 2_655 .
N21A P1A Cu2A 116.3(3) 3_665 .
C31A N11A N21A 104.0(7) . .
C31A N11A Cu1A 141.7(8) . .
N21A N11A Cu1A 114.1(6) . .
N11A N21A C11A 111.1(8) . .
N11A N21A P1A 124.3(6) . .
C11A N21A P1A 124.5(8) . .
C21A C11A N21A 107.6(9) . .
C21A C11A H11A 126.2 . .
N21A C11A H11A 126.2 . .
C11A C21A C31A 104.4(7) . .
C11A C21A H21A 127.8 . .
C31A C21A H21A 127.8 . .
N11A C31A C21A 112.8(8) . .
N11A C31A H31A 123.6 . .
C21A C31A H31A 123.6 . .
N12A Cu2A N12A 92.7(4) 3_665 .
N12A Cu2A N12A 92.7(4) 3_665 2_655
N12A Cu2A N12A 92.7(4) . 2_655
N12A Cu2A P1A 123.3(3) 3_665 .
N12A Cu2A P1A 123.3(3) . .
N12A Cu2A P1A 123.3(3) 2_655 .
N22A P2A N22A 102.4(4) . 2_655
N22A P2A N22A 102.4(4) . 3_665
N22A P2A N22A 102.4(4) 2_655 3_665
N22A P2A Cu1A 115.9(3) . 1_554
N22A P2A Cu1A 115.9(3) 2_655 1_554
N22A P2A Cu1A 115.9(3) 3_665 1_554
C32A N12A N22A 104.1(7) . .
C32A N12A Cu2A 139.5(8) . .
N22A N12A Cu2A 116.2(6) . .
C12A N22A N12A 111.2(8) . .
C12A N22A P2A 125.8(8) . .
N12A N22A P2A 122.9(7) . .
C22A C12A N22A 107.1(8) . .
C22A C12A H12A 126.4 . .
N22A C12A H12A 126.4 . .
C12A C22A C32A 105.2(7) . .
C12A C22A H22A 127.4 . .
C32A C22A H22A 127.4 . .
N12A C32A C22A 112.3(8) . .
N12A C32A H32A 123.8 . .
C22A C32A H32A 123.8 . .
N11B Cu1B N11B 92.7(5) 2_655 3_665
N11B Cu1B N11B 92.7(5) 2_655 .
N11B Cu1B N11B 92.7(5) 3_665 .
N11B Cu1B P2B 123.4(4) 2_655 1_554
N11B Cu1B P2B 123.4(4) 3_665 1_554
N11B Cu1B P2B 123.4(4) . 1_554
N21B P1B N21B 102.5(6) . 2_655
N21B P1B N21B 102.5(6) . 3_665
N21B P1B N21B 102.5(6) 2_655 3_665
N21B P1B Cu2B 115.7(5) . .
N21B P1B Cu2B 115.7(5) 2_655 .
N21B P1B Cu2B 115.7(5) 3_665 .
C31B N11B N21B 103.4(11) . .
C31B N11B Cu1B 140.7(11) . .
N21B N11B Cu1B 115.7(9) . .
C11B N21B N11B 111.4(11) . .
C11B N21B P1B 124.9(12) . .
N11B N21B P1B 123.3(10) . .
C21B C11B N21B 107.5(12) . .
C21B C11B H11B 126.3 . .
N21B C11B H11B 126.3 . .
C11B C21B C31B 104.2(11) . .
C11B C21B H21B 127.9 . .
C31B C21B H21B 127.9 . .
N11B C31B C21B 113.1(12) . .
N11B C31B H31B 123.5 . .
C21B C31B H31B 123.5 . .
N12B Cu2B N12B 92.8(5) 2_655 3_665
N12B Cu2B N12B 92.8(5) 2_655 .
N12B Cu2B N12B 92.8(5) 3_665 .
N12B Cu2B P1B 123.3(4) 2_655 .
N12B Cu2B P1B 123.3(4) 3_665 .
N12B Cu2B P1B 123.3(4) . .
N22B P2B N22B 102.2(6) . 2_655
N22B P2B N22B 102.2(6) . 3_665
N22B P2B N22B 102.2(6) 2_655 3_665
N22B P2B Cu1B 116.0(5) . 1_556
N22B P2B Cu1B 116.0(5) 2_655 1_556
N22B P2B Cu1B 116.0(5) 3_665 1_556
C32B N12B N22B 103.4(10) . .
C32B N12B Cu2B 141.2(11) . .
N22B N12B Cu2B 115.2(9) . .
N12B N22B C12B 111.9(11) . .
N12B N22B P2B 123.9(10) . .
C12B N22B P2B 124.1(11) . .
C22B C12B N22B 107.1(12) . .
C22B C12B H12B 126.5 . .
N22B C12B H12B 126.5 . .
C12B C22B C32B 104.6(11) . .
C12B C22B H22B 127.7 . .
C32B C22B H22B 127.7 . .
N12B C32B C22B 112.9(12) . .
N12B C32B H32B 123.5 . .
C22B C32B H32B 123.5 . .
N13 Cu3 N13 93.22(17) 2 .
N13 Cu3 N13 93.22(17) 2 3
N13 Cu3 N13 93.22(17) . 3
N13 Cu3 P3 122.95(12) 2 4
N13 Cu3 P3 122.95(12) . 4
N13 Cu3 P3 122.95(12) 3 4
N23 P3 N23 101.8(2) 3 2
N23 P3 N23 101.9(2) 3 .
N23 P3 N23 101.8(2) 2 .
N23 P3 Cu3 116.31(16) 3 4_554
N23 P3 Cu3 116.31(16) 2 4_554
N23 P3 Cu3 116.31(16) . 4_554
C33 N13 N23 105.4(4) . .
C33 N13 Cu3 139.3(4) . .
N23 N13 Cu3 115.3(3) . .
C13 N23 N13 110.0(4) . .
C13 N23 P3 126.1(4) . .
N13 N23 P3 123.9(4) . .
C23 C13 N23 108.0(5) . .
C23 C13 H13 126.0 . .
N23 C13 H13 126.0 . .
C13 C23 C33 104.9(5) . .
C13 C23 H23 127.5 . .
C33 C23 H23 127.5 . .
N13 C33 C23 111.7(5) . .
N13 C33 H33 124.2 . .
C23 C33 H33 124.2 . .
F44 P4 F14 90.5(4) . .
F44 P4 F24 178.9(4) . .
F14 P4 F24 90.6(4) . .
F44 P4 F64 89.6(3) . .
F14 P4 F64 90.8(3) . .
F24 P4 F64 90.6(3) . .
F44 P4 F54 90.1(3) . .
F14 P4 F54 90.1(3) . .
F24 P4 F54 89.7(3) . .
F64 P4 F54 179.1(3) . .
F44 P4 F34 90.1(4) . .
F14 P4 F34 179.3(4) . .
F24 P4 F34 88.8(4) . .
F64 P4 F34 89.3(3) . .
F54 P4 F34 89.8(3) . .
C25 C15 Cl15 113.7(8) . .
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 114.2(8) . .
C15 C25 H25A 108.7 . .
Cl25 C25 H25A 108.7 . .
C15 C25 H25B 108.7 . .
Cl25 C25 H25B 108.7 . .
H25A C25 H25B 107.6 . .
C26 C16 Cl16 111.4(5) . .
C26 C16 H16A 109.4 . .
Cl16 C16 H16A 109.4 . .
C26 C16 H16B 109.4 . .
Cl16 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
C16 C26 Cl26 111.6(5) . .
C16 C26 H26A 109.3 . .
Cl26 C26 H26A 109.3 . .
C16 C26 H26B 109.3 . .
Cl26 C26 H26B 109.3 . .
H26A C26 H26B 108.0 . .
C27A C17A Cl17 112.7(15) . .
C27A C17A H17A 109.1 . .
Cl17 C17A H17A 109.1 . .
C27A C17A H17B 109.1 . .
Cl17 C17A H17B 109.1 . .
H17A C17A H17B 107.8 . .
C17A C27A Cl27 109.5(13) . .
C17A C27A H27A 109.8 . .
Cl27 C27A H27A 109.8 . .
C17A C27A H27B 109.8 . .
Cl27 C27A H27B 109.8 . .
H27A C27A H27B 108.2 . .
C27B C17B Cl17 109.7(12) . .
C27B C17B H17C 109.7 . .
Cl17 C17B H17C 109.7 . .
C27B C17B H17D 109.7 . .
Cl17 C17B H17D 109.7 . .
H17C C17B H17D 108.2 . .
C17B C27B Cl27 111.8(12) . .
C17B C27B H27C 109.2 . .
Cl27 C27B H27C 109.2 . .
C17B C27B H27D 109.2 . .
Cl27 C27B H27D 109.2 . .
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 2.031(7) 2_655
Cu1A N11A 2.031(7) .
Cu1A N11A 2.031(7) 3_665
Cu1A P2A 2.087(4) 1_556
P1A N21A 1.703(7) .
P1A N21A 1.703(7) 2_655
P1A N21A 1.703(7) 3_665
P1A Cu2A 2.106(4) .
N11A C31A 1.302(11) .
N11A N21A 1.371(10) .
N21A C11A 1.376(11) .
C11A C21A 1.335(12) .
C11A H11A 0.9500 .
C21A C31A 1.426(12) .
C21A H21A 0.9500 .
C31A H31A 0.9500 .
Cu2A N12A 2.034(7) 3_665
Cu2A N12A 2.035(7) .
Cu2A N12A 2.035(7) 2_655
P2A N22A 1.701(7) .
P2A N22A 1.701(7) 2_655
P2A N22A 1.701(7) 3_665
P2A Cu1A 2.087(4) 1_554
N12A C32A 1.307(11) .
N12A N22A 1.378(10) .
N22A C12A 1.371(11) .
C12A C22A 1.343(12) .
C12A H12A 0.9500 .
C22A C32A 1.419(12) .
C22A H22A 0.9500 .
C32A H32A 0.9500 .
Cu1B N11B 2.046(10) 2_655
Cu1B N11B 2.046(10) 3_665
Cu1B N11B 2.046(10) .
Cu1B P2B 2.076(10) 1_554
P1B N21B 1.695(10) .
P1B N21B 1.695(10) 2_655
P1B N21B 1.695(10) 3_665
P1B Cu2B 2.097(10) .
N11B C31B 1.302(13) .
N11B N21B 1.374(11) .
N21B C11B 1.374(13) .
C11B C21B 1.334(14) .
C11B H11B 0.9500 .
C21B C31B 1.429(13) .
C21B H21B 0.9500 .
C31B H31B 0.9500 .
Cu2B N12B 2.047(10) 2_655
Cu2B N12B 2.047(10) 3_665
Cu2B N12B 2.047(10) .
P2B N22B 1.691(10) .
P2B N22B 1.691(10) 2_655
P2B N22B 1.691(10) 3_665
P2B Cu1B 2.076(10) 1_556
N12B C32B 1.305(13) .
N12B N22B 1.370(11) .
N22B C12B 1.374(13) .
C12B C22B 1.333(14) .
C12B H12B 0.9500 .
C22B C32B 1.427(13) .
C22B H22B 0.9500 .
C32B H32B 0.9500 .
Cu3 N13 2.034(5) 2
Cu3 N13 2.034(5) .
Cu3 N13 2.034(5) 3
Cu3 P3 2.081(2) 4
P3 N23 1.700(4) 3
P3 N23 1.700(4) 2
P3 N23 1.700(4) .
P3 Cu3 2.081(2) 4_554
N13 C33 1.307(7) .
N13 N23 1.380(6) .
N23 C13 1.373(7) .
C13 C23 1.344(8) .
C13 H13 0.9500 .
C23 C33 1.424(8) .
C23 H23 0.9500 .
C33 H33 0.9500 .
P4 F44 1.562(5) .
P4 F14 1.575(5) .
P4 F24 1.578(5) .
P4 F64 1.593(4) .
P4 F54 1.593(5) .
P4 F34 1.606(5) .
Cl15 C15 1.779(10) .
Cl25 C25 1.796(11) .
C15 C25 1.429(14) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
Cl16 C16 1.769(7) .
Cl26 C26 1.792(7) .
C16 C26 1.506(11) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
Cl17 C17A 1.807(14) .
Cl17 C17B 1.810(13) .
Cl27 C27A 1.806(13) .
Cl27 C27B 1.807(12) .
C17A C27A 1.357(19) .
C17A H17A 0.9900 .
C17A H17B 0.9900 .
C27A H27A 0.9900 .
C27A H27B 0.9900 .
C17B C27B 1.357(18) .
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 0.1(18) .
Cu1A N11A N21A C11A -177.5(13) .
C31A N11A N21A P1A -177.8(11) .
Cu1A N11A N21A P1A 4.6(11) .
N21A P1A N21A N11A 49.5(8) 2_655
N21A P1A N21A N11A -55.4(8) 3_665
Cu2A P1A N21A N11A 177.0(7) .
N21A P1A N21A C11A -128.1(17) 2_655
N21A P1A N21A C11A 127.0(17) 3_665
Cu2A P1A N21A C11A -0.6(16) .
N11A N21A C11A C21A 0(2) .
P1A N21A C11A C21A 178.4(11) .
N21A C11A C21A C31A -1(2) .
N21A N11A C31A C21A -0.6(18) .
Cu1A N11A C31A C21A 175.8(10) .
C11A C21A C31A N11A 1(2) .
C32A N12A N22A C12A 1.2(17) .
Cu2A N12A N22A C12A 178.5(12) .
C32A N12A N22A P2A -178.3(11) .
Cu2A N12A N22A P2A -1.0(13) .
N22A P2A N22A C12A -125.9(16) 2_655
N22A P2A N22A C12A 128.3(16) 3_665
Cu1A P2A N22A C12A 1.2(16) 1_554
N22A P2A N22A N12A 53.5(9) 2_655
N22A P2A N22A N12A -52.3(9) 3_665
Cu1A P2A N22A N12A -179.4(8) 1_554
N12A N22A C12A C22A 0(2) .
P2A N22A C12A C22A 179.0(11) .
N22A C12A C22A C32A 0(2) .
N22A N12A C32A C22A -1.5(17) .
Cu2A N12A C32A C22A -177.7(10) .
C12A C22A C32A N12A 1(2) .
C31B N11B N21B C11B -7(4) .
Cu1B N11B N21B C11B 178(3) .
C31B N11B N21B P1B 180(3) .
Cu1B N11B N21B P1B 4(3) .
N21B P1B N21B C11B 132(4) 2_655
N21B P1B N21B C11B -122(4) 3_665
Cu2B P1B N21B C11B 5(4) .
N21B P1B N21B N11B -56(2) 2_655
N21B P1B N21B N11B 50.4(19) 3_665
Cu2B P1B N21B N11B 177.4(19) .
N11B N21B C11B C21B 6(5) .
P1B N21B C11B C21B 180(2) .
N21B C11B C21B C31B -3(5) .
N21B N11B C31B C21B 4(5) .
Cu1B N11B C31B C21B 179(2) .
C11B C21B C31B N11B -1(5) .
C32B N12B N22B C12B 2(5) .
Cu2B N12B N22B C12B -174(3) .
C32B N12B N22B P2B -179(3) .
Cu2B N12B N22B P2B 5(3) .
N22B P2B N22B N12B -56.2(19) 2_655
N22B P2B N22B N12B 49(2) 3_665
Cu1B P2B N22B N12B 176.6(19) 1_556
N22B P2B N22B C12B 123(4) 2_655
N22B P2B N22B C12B -132(4) 3_665
Cu1B P2B N22B C12B -5(4) 1_556
N12B N22B C12B C22B -1(5) .
P2B N22B C12B C22B 180(3) .
N22B C12B C22B C32B 0(5) .
N22B N12B C32B C22B -2(5) .
Cu2B N12B C32B C22B 172(2) .
C12B C22B C32B N12B 1(6) .
C33 N13 N23 C13 -0.1(6) .
Cu3 N13 N23 C13 -179.3(4) .
C33 N13 N23 P3 -179.2(4) .
Cu3 N13 N23 P3 1.6(6) .
N23 P3 N23 C13 127.5(6) 3
N23 P3 N23 C13 -127.5(6) 2
Cu3 P3 N23 C13 0.0(5) 4_554
N23 P3 N23 N13 -53.5(4) 3
N23 P3 N23 N13 51.5(4) 2
Cu3 P3 N23 N13 179.0(4) 4_554
N13 N23 C13 C23 0.4(6) .
P3 N23 C13 C23 179.6(4) .
N23 C13 C23 C33 -0.6(7) .
N23 N13 C33 C23 -0.3(7) .
Cu3 N13 C33 C23 178.6(5) .
C13 C23 C33 N13 0.5(7) .
Cl15 C15 C25 Cl25 -70.1(11) .
Cl16 C16 C26 Cl26 -65.6(7) .
Cl17 C17A C27A Cl27 -176(2) .
Cl17 C17B C27B Cl27 -177.5(13) .
