#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/90/7019009.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_7019009
loop_
_publ_author_name
'Less, Robert J.'
'Guan, Bihan'
'Muresan, Nicoleta M.'
'McPartlin, Mary'
'Reisner, Erwin'
'Wilson, Thomas C.'
'Wright, Dominic S.'
_publ_section_title
;
 Group 11 complexes containing the [C5(CN)5]− ligand;
 ‘coordination-analogues’ of molecular organometallic
 systems
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              5919
_journal_paper_doi               10.1039/c2dt30274h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C100.5 H78 Cu2 N10 P6'
_chemical_formula_weight         1738.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.1120(10)
_cell_angle_beta                 101.5560(10)
_cell_angle_gamma                106.3640(10)
_cell_formula_units_Z            1
_cell_length_a                   12.7176(2)
_cell_length_b                   14.3620(2)
_cell_length_c                   15.2562(2)
_cell_measurement_reflns_used    15509
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.00
_cell_volume                     2276.61(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30211
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         3.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             899
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         13093
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0841P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                8561
_reflns_number_total             13093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30274h.txt
_cod_data_source_block           dw1171
_cod_original_cell_volume        2276.61(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C100.50 H78 Cu2 N10 P6'
_cod_database_code               7019009
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.96265(2) 0.24779(2) 0.296461(19) 0.02960(9) Uani 1 1 d . . .
N1 N 0.94632(17) 0.34102(15) 0.23144(14) 0.0360(4) Uani 1 1 d . . .
N2 N 0.5903(2) 0.2525(2) 0.0704(2) 0.0606(6) Uani 1 1 d . . .
N3 N 0.5723(2) 0.46112(19) -0.0786(2) 0.0570(6) Uani 1 1 d . . .
N4 N 0.9387(2) 0.7097(2) 0.0266(2) 0.0621(7) Uani 1 1 d . . .
N5 N 1.1767(2) 0.6219(2) 0.2056(2) 0.0621(6) Uani 1 1 d . . .
C1 C 0.8824(2) 0.43320(18) 0.13085(17) 0.0355(5) Uani 1 1 d . . .
C01 C 0.9209(2) 0.38249(18) 0.18587(17) 0.0349(5) Uani 1 1 d . . .
C02 C 0.6658(2) 0.3181(2) 0.07067(19) 0.0422(5) Uani 1 1 d . . .
C2 C 0.7636(2) 0.40330(18) 0.07687(17) 0.0356(5) Uani 1 1 d . . .
C03 C 0.6569(2) 0.4673(2) -0.0273(2) 0.0432(6) Uani 1 1 d . . .
C3 C 0.7601(2) 0.47355(19) 0.03499(18) 0.0366(5) Uani 1 1 d . . .
C04 C 0.9112(2) 0.6375(2) 0.04299(19) 0.0433(6) Uani 1 1 d . . .
C4 C 0.8762(2) 0.54776(18) 0.06421(17) 0.0359(5) Uani 1 1 d . . .
C05 C 1.0771(2) 0.5788(2) 0.16887(19) 0.0428(5) Uani 1 1 d . . .
C5 C 0.9530(2) 0.52322(18) 0.12323(17) 0.0353(5) Uani 1 1 d . . .
P1 P 1.13384(5) 0.22412(4) 0.31195(4) 0.02962(13) Uani 1 1 d . . .
P2 P 0.86257(5) 0.07003(4) 0.16036(4) 0.03095(13) Uani 1 1 d . . .
C11 C 1.07921(19) 0.07085(17) 0.23959(17) 0.0343(5) Uani 1 1 d . . .
H11A H 1.1442 0.0490 0.2270 0.041 Uiso 1 1 calc R . .
H11B H 1.0475 0.0386 0.2798 0.041 Uiso 1 1 calc R . .
C12 C 0.98217(19) 0.02655(18) 0.13658(17) 0.0356(5) Uani 1 1 d . . .
H12A H 0.9509 -0.0560 0.0973 0.043 Uiso 1 1 calc R . .
H12B H 1.0151 0.0562 0.0952 0.043 Uiso 1 1 calc R . .
C111 C 1.22443(18) 0.27399(17) 0.24856(16) 0.0310(4) Uani 1 1 d . . .
C112 C 1.2294(2) 0.37225(19) 0.24884(18) 0.0372(5) Uani 1 1 d . . .
H112 H 1.1842 0.4092 0.2790 0.045 Uiso 1 1 calc R . .
C113 C 1.3004(2) 0.4161(2) 0.20497(19) 0.0415(5) Uani 1 1 d . . .
H113 H 1.3046 0.4839 0.2063 0.050 Uiso 1 1 calc R . .
C114 C 1.3645(2) 0.3626(2) 0.15971(18) 0.0407(5) Uani 1 1 d . . .
H114 H 1.4135 0.3934 0.1304 0.049 Uiso 1 1 calc R . .
C115 C 1.3577(2) 0.2640(2) 0.15686(18) 0.0414(5) Uani 1 1 d . . .
H115 H 1.4009 0.2260 0.1242 0.050 Uiso 1 1 calc R . .
C116 C 1.2882(2) 0.21969(19) 0.20147(18) 0.0384(5) Uani 1 1 d . . .
H116 H 1.2844 0.1519 0.1996 0.046 Uiso 1 1 calc R . .
C121 C 1.24025(19) 0.26983(19) 0.43575(17) 0.0351(5) Uani 1 1 d . . .
C122 C 1.3088(2) 0.3832(2) 0.49967(19) 0.0465(6) Uani 1 1 d . . .
H122 H 1.3027 0.4340 0.4761 0.056 Uiso 1 1 calc R . .
C123 C 1.3861(2) 0.4232(2) 0.5979(2) 0.0565(7) Uani 1 1 d . . .
H123 H 1.4327 0.5011 0.6406 0.068 Uiso 1 1 calc R . .
C124 C 1.3958(3) 0.3516(3) 0.6338(2) 0.0581(7) Uani 1 1 d . . .
H124 H 1.4486 0.3794 0.7011 0.070 Uiso 1 1 calc R . .
C125 C 1.3292(3) 0.2404(3) 0.5719(2) 0.0587(7) Uani 1 1 d . . .
H125 H 1.3358 0.1906 0.5966 0.070 Uiso 1 1 calc R . .
C126 C 1.2515(2) 0.1981(2) 0.4732(2) 0.0482(6) Uani 1 1 d . . .
H126 H 1.2060 0.1199 0.4311 0.058 Uiso 1 1 calc R . .
C211 C 0.78013(19) 0.05532(17) 0.03966(16) 0.0332(5) Uani 1 1 d . . .
C212 C 0.6588(2) -0.00224(19) -0.00547(17) 0.0385(5) Uani 1 1 d . . .
H212 H 0.6177 -0.0411 0.0231 0.046 Uiso 1 1 calc R . .
C213 C 0.5974(2) -0.0032(2) -0.0923(2) 0.0490(6) Uani 1 1 d . . .
H213 H 0.5144 -0.0427 -0.1228 0.059 Uiso 1 1 calc R . .
C214 C 0.6565(3) 0.0532(2) -0.1345(2) 0.0522(6) Uani 1 1 d . . .
H214 H 0.6143 0.0520 -0.1941 0.063 Uiso 1 1 calc R . .
C215 C 0.7764(2) 0.1109(2) -0.0900(2) 0.0472(6) Uani 1 1 d . . .
H215 H 0.8170 0.1497 -0.1190 0.057 Uiso 1 1 calc R . .
C216 C 0.8385(2) 0.11285(19) -0.00294(18) 0.0391(5) Uani 1 1 d . . .
H216 H 0.9213 0.1536 0.0278 0.047 Uiso 1 1 calc R . .
C221 C 0.76457(19) -0.03796(18) 0.17470(16) 0.0352(5) Uani 1 1 d . . .
C222 C 0.7436(2) -0.15005(19) 0.12069(18) 0.0426(5) Uani 1 1 d . . .
H222 H 0.7835 -0.1736 0.0750 0.051 Uiso 1 1 calc R . .
C223 C 0.6638(3) -0.2280(2) 0.1338(2) 0.0557(7) Uani 1 1 d . . .
H223 H 0.6500 -0.3046 0.0974 0.067 Uiso 1 1 calc R . .
C224 C 0.6045(3) -0.1942(2) 0.1997(2) 0.0583(8) Uani 1 1 d . . .
H224 H 0.5503 -0.2477 0.2082 0.070 Uiso 1 1 calc R . .
C225 C 0.6237(3) -0.0846(3) 0.2521(2) 0.0664(8) Uani 1 1 d . . .
H225 H 0.5821 -0.0616 0.2962 0.080 Uiso 1 1 calc R . .
C226 C 0.7052(2) -0.0061(2) 0.2404(2) 0.0544(7) Uani 1 1 d . . .
H226 H 0.7200 0.0706 0.2784 0.065 Uiso 1 1 calc R . .
P3 P 0.93515(5) 0.31773(4) 0.44736(4) 0.03023(13) Uani 1 1 d . . .
C31 C 1.0206(2) 0.46969(17) 0.52640(17) 0.0354(5) Uani 1 1 d . . .
H31A H 1.0116 0.4965 0.5943 0.043 Uiso 1 1 calc R . .
H31B H 1.1049 0.4869 0.5380 0.043 Uiso 1 1 calc R . .
C311 C 0.7885(2) 0.30785(18) 0.44534(18) 0.0367(5) Uani 1 1 d . . .
C312 C 0.7066(2) 0.2825(2) 0.3557(2) 0.0468(6) Uani 1 1 d . . .
H312 H 0.7256 0.2657 0.2955 0.056 Uiso 1 1 calc R . .
C313 C 0.5965(3) 0.2813(3) 0.3528(3) 0.0710(9) Uani 1 1 d . . .
H313 H 0.5400 0.2637 0.2909 0.085 Uiso 1 1 calc R . .
C314 C 0.5696(3) 0.3063(3) 0.4416(3) 0.0852(12) Uani 1 1 d . . .
H314 H 0.4942 0.3050 0.4403 0.102 Uiso 1 1 calc R . .
C315 C 0.6504(3) 0.3323(3) 0.5293(3) 0.0853(12) Uani 1 1 d . . .
H315 H 0.6315 0.3503 0.5897 0.102 Uiso 1 1 calc R . .
C316 C 0.7602(3) 0.3334(3) 0.5334(2) 0.0632(8) Uani 1 1 d . . .
H316 H 0.8160 0.3514 0.5958 0.076 Uiso 1 1 calc R . .
C321 C 0.9813(2) 0.2655(2) 0.53267(19) 0.0460(6) Uani 1 1 d . . .
C322 C 1.0806(2) 0.3258(2) 0.62072(19) 0.0499(6) Uani 1 1 d . . .
H322 H 1.1271 0.4010 0.6415 0.060 Uiso 1 1 calc R . .
C323 C 1.1140(3) 0.2806(3) 0.6791(2) 0.0611(8) Uani 1 1 d . . .
H323 H 1.1822 0.3249 0.7400 0.073 Uiso 1 1 calc R . .
C324 C 1.0523(4) 0.1757(4) 0.6515(4) 0.1223(19) Uani 1 1 d . . .
H324 H 1.0721 0.1460 0.6947 0.147 Uiso 1 1 calc R . .
C325 C 0.9608(6) 0.1113(5) 0.5612(6) 0.242(5) Uani 1 1 d . . .
H325 H 0.9229 0.0334 0.5359 0.291 Uiso 1 1 calc R . .
C326 C 0.9212(4) 0.1588(4) 0.5041(4) 0.169(3) Uani 1 1 d . . .
H326 H 0.8512 0.1146 0.4449 0.203 Uiso 1 1 calc R . .
C1X C 0.2857(13) -0.091(3) 0.3878(18) 0.178(5) Uiso 0.25 1 d PD A -1
H1X1 H 0.2408 -0.1274 0.3140 0.266 Uiso 0.25 1 calc PR A -1
H1X2 H 0.2704 -0.0253 0.4249 0.266 Uiso 0.25 1 calc PR A -1
H1X3 H 0.2620 -0.1434 0.4130 0.266 Uiso 0.25 1 calc PR A -1
C2X C 0.4139(14) -0.056(2) 0.4054(13) 0.163(5) Uiso 0.25 1 d PD A -1
H2X1 H 0.4240 -0.1117 0.3468 0.195 Uiso 0.25 1 calc PR A -1
H2X2 H 0.4433 0.0162 0.4059 0.195 Uiso 0.25 1 calc PR A -1
C3X C 0.4874(13) -0.0421(17) 0.5028(15) 0.148(4) Uiso 0.25 1 d PD A -1
H3X1 H 0.4498 -0.0228 0.5547 0.178 Uiso 0.25 1 calc PR A -1
H3X2 H 0.4942 -0.1132 0.4898 0.178 Uiso 0.25 1 calc PR A -1
C4X C 0.6076(14) 0.049(2) 0.5429(16) 0.163(5) Uiso 0.25 1 d PD A -1
H4X1 H 0.5992 0.1190 0.5548 0.195 Uiso 0.25 1 calc PR A -1
H4X2 H 0.6432 0.0291 0.4895 0.195 Uiso 0.25 1 calc PR A -1
C5X C 0.6894(15) 0.069(2) 0.6404(17) 0.178(5) Uiso 0.25 1 d PD A -1
H5X1 H 0.7686 0.0849 0.6382 0.266 Uiso 0.25 1 calc PR A -1
H5X2 H 0.6626 0.0027 0.6478 0.266 Uiso 0.25 1 calc PR A -1
H5X3 H 0.6905 0.1330 0.6990 0.266 Uiso 0.25 1 calc PR A -1
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'
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'
Cu Cu 0.3201 1.2651 '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
N1 Cu1 P3 109.54(5) .
N1 Cu1 P1 113.44(6) .
P3 Cu1 P1 112.65(2) .
N1 Cu1 P2 102.69(6) .
P3 Cu1 P2 127.00(2) .
P1 Cu1 P2 90.28(2) .
C01 N1 Cu1 170.04(19) .
C2 C1 C01 124.5(2) .
C2 C1 C5 108.39(19) .
C01 C1 C5 127.1(2) .
N1 C01 C1 176.1(2) .
N2 C02 C2 176.9(3) .
C3 C2 C1 107.99(19) .
C3 C2 C02 127.4(2) .
C1 C2 C02 124.6(2) .
N3 C03 C3 179.3(2) .
C2 C3 C4 107.9(2) .
C2 C3 C03 125.1(2) .
C4 C3 C03 127.05(19) .
N4 C04 C4 179.4(3) .
C3 C4 C5 108.82(18) .
C3 C4 C04 125.9(2) .
C5 C4 C04 125.2(2) .
N5 C05 C5 179.0(3) .
C4 C5 C1 106.9(2) .
C4 C5 C05 127.3(2) .
C1 C5 C05 125.8(2) .
C121 P1 C111 103.11(10) .
C121 P1 C11 106.44(10) .
C111 P1 C11 105.22(10) .
C121 P1 Cu1 122.29(7) .
C111 P1 Cu1 116.78(7) .
C11 P1 Cu1 101.44(7) .
C221 P2 C211 105.10(10) .
C221 P2 C12 105.43(10) .
C211 P2 C12 105.61(10) .
C221 P2 Cu1 120.17(7) .
C211 P2 Cu1 116.56(7) .
C12 P2 Cu1 102.50(7) .
C12 C11 P1 108.78(14) .
C12 C11 H11A 109.9 .
P1 C11 H11A 109.9 .
C12 C11 H11B 109.9 .
P1 C11 H11B 109.9 .
H11A C11 H11B 108.3 .
C11 C12 P2 109.79(15) .
C11 C12 H12A 109.7 .
P2 C12 H12A 109.7 .
C11 C12 H12B 109.7 .
P2 C12 H12B 109.7 .
H12A C12 H12B 108.2 .
C116 C111 C112 119.10(19) .
C116 C111 P1 123.31(16) .
C112 C111 P1 117.59(16) .
C113 C112 C111 120.0(2) .
C113 C112 H112 120.0 .
C111 C112 H112 120.0 .
C114 C113 C112 120.5(2) .
C114 C113 H113 119.7 .
C112 C113 H113 119.7 .
C115 C114 C113 119.8(2) .
C115 C114 H114 120.1 .
C113 C114 H114 120.1 .
C114 C115 C116 120.3(2) .
C114 C115 H115 119.8 .
C116 C115 H115 119.8 .
C111 C116 C115 120.2(2) .
C111 C116 H116 119.9 .
C115 C116 H116 119.9 .
C126 C121 C122 118.0(2) .
C126 C121 P1 123.52(19) .
C122 C121 P1 118.36(17) .
C121 C122 C123 120.6(2) .
C121 C122 H122 119.7 .
C123 C122 H122 119.7 .
C124 C123 C122 120.7(3) .
C124 C123 H123 119.7 .
C122 C123 H123 119.7 .
C125 C124 C123 119.2(3) .
C125 C124 H124 120.4 .
C123 C124 H124 120.4 .
C124 C125 C126 121.3(2) .
C124 C125 H125 119.3 .
C126 C125 H125 119.3 .
C121 C126 C125 120.2(3) .
C121 C126 H126 119.9 .
C125 C126 H126 119.9 .
C212 C211 C216 118.9(2) .
C212 C211 P2 121.69(17) .
C216 C211 P2 119.11(17) .
C213 C212 C211 120.3(2) .
C213 C212 H212 119.9 .
C211 C212 H212 119.9 .
C214 C213 C212 120.3(2) .
C214 C213 H213 119.9 .
C212 C213 H213 119.9 .
C213 C214 C215 119.9(2) .
C213 C214 H214 120.1 .
C215 C214 H214 120.1 .
C214 C215 C216 120.3(2) .
C214 C215 H215 119.9 .
C216 C215 H215 119.9 .
C215 C216 C211 120.4(2) .
C215 C216 H216 119.8 .
C211 C216 H216 119.8 .
C226 C221 C222 118.9(2) .
C226 C221 P2 117.47(18) .
C222 C221 P2 123.54(18) .
C221 C222 C223 119.8(2) .
C221 C222 H222 120.1 .
C223 C222 H222 120.1 .
C224 C223 C222 120.3(3) .
C224 C223 H223 119.8 .
C222 C223 H223 119.8 .
C225 C224 C223 120.2(2) .
C225 C224 H224 119.9 .
C223 C224 H224 119.9 .
C224 C225 C226 119.5(3) .
C224 C225 H225 120.2 .
C226 C225 H225 120.2 .
C221 C226 C225 121.2(3) .
C221 C226 H226 119.4 .
C225 C226 H226 119.4 .
C311 P3 C321 104.67(11) .
C311 P3 C31 100.80(10) .
C321 P3 C31 103.35(11) .
C311 P3 Cu1 118.49(8) .
C321 P3 Cu1 115.79(9) .
C31 P3 Cu1 111.71(8) .
C31 C31 P3 110.9(2) 2_766
C31 C31 H31A 109.5 2_766
P3 C31 H31A 109.5 .
C31 C31 H31B 109.5 2_766
P3 C31 H31B 109.5 .
H31A C31 H31B 108.0 .
C312 C311 C316 119.3(2) .
C312 C311 P3 118.63(18) .
C316 C311 P3 121.9(2) .
C311 C312 C313 120.4(3) .
C311 C312 H312 119.8 .
C313 C312 H312 119.8 .
C312 C313 C314 119.3(3) .
C312 C313 H313 120.3 .
C314 C313 H313 120.3 .
C315 C314 C313 120.0(3) .
C315 C314 H314 120.0 .
C313 C314 H314 120.0 .
C314 C315 C316 121.4(3) .
C314 C315 H315 119.3 .
C316 C315 H315 119.3 .
C315 C316 C311 119.5(3) .
C315 C316 H316 120.3 .
C311 C316 H316 120.3 .
C326 C321 C322 116.9(3) .
C326 C321 P3 118.3(2) .
C322 C321 P3 124.5(2) .
C323 C322 C321 122.0(3) .
C323 C322 H322 119.0 .
C321 C322 H322 119.0 .
C324 C323 C322 120.5(3) .
C324 C323 H323 119.8 .
C322 C323 H323 119.8 .
C323 C324 C325 119.2(3) .
C323 C324 H324 120.4 .
C325 C324 H324 120.4 .
C324 C325 C326 120.4(5) .
C324 C325 H325 119.8 .
C326 C325 H325 119.8 .
C321 C326 C325 120.4(4) .
C321 C326 H326 119.8 .
C325 C326 H326 119.8 .
C2X C1X H1X1 109.5 .
C2X C1X H1X2 109.5 .
H1X1 C1X H1X2 109.5 .
C2X C1X H1X3 109.5 .
H1X1 C1X H1X3 109.5 .
H1X2 C1X H1X3 109.5 .
C3X C2X C1X 114.8(10) .
C3X C2X H2X1 108.6 .
C1X C2X H2X1 108.6 .
C3X C2X H2X2 108.6 .
C1X C2X H2X2 108.6 .
H2X1 C2X H2X2 107.6 .
C4X C3X C2X 109.6(9) .
C4X C3X H3X1 109.7 .
C2X C3X H3X1 109.7 .
C4X C3X H3X2 109.7 .
C2X C3X H3X2 109.7 .
H3X1 C3X H3X2 108.2 .
C3X C4X C5X 114.3(10) .
C3X C4X H4X1 108.7 .
C5X C4X H4X1 108.7 .
C3X C4X H4X2 108.7 .
C5X C4X H4X2 108.7 .
H4X1 C4X H4X2 107.6 .
C4X C5X H5X1 109.5 .
C4X C5X H5X2 109.5 .
H5X1 C5X H5X2 109.5 .
C4X C5X H5X3 109.5 .
H5X1 C5X H5X3 109.5 .
H5X2 C5X H5X3 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.9948(18) .
Cu1 P3 2.2500(6) .
Cu1 P1 2.2777(6) .
Cu1 P2 2.2865(6) .
N1 C01 1.140(3) .
N2 C02 1.138(3) .
N3 C03 1.154(3) .
N4 C04 1.141(3) .
N5 C05 1.137(3) .
C1 C2 1.411(3) .
C1 C01 1.418(3) .
C1 C5 1.415(3) .
C02 C2 1.434(3) .
C2 C3 1.403(3) .
C03 C3 1.413(3) .
C3 C4 1.406(3) .
C04 C4 1.428(3) .
C4 C5 1.410(3) .
C05 C5 1.417(3) .
P1 C121 1.814(2) .
P1 C111 1.823(2) .
P1 C11 1.842(2) .
P2 C221 1.818(2) .
P2 C211 1.822(2) .
P2 C12 1.846(2) .
C11 C12 1.537(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C111 C116 1.383(3) .
C111 C112 1.393(3) .
C112 C113 1.388(3) .
C112 H112 0.9500 .
C113 C114 1.371(3) .
C113 H113 0.9500 .
C114 C115 1.376(3) .
C114 H114 0.9500 .
C115 C116 1.388(3) .
C115 H115 0.9500 .
C116 H116 0.9500 .
C121 C126 1.393(3) .
C121 C122 1.387(3) .
C122 C123 1.389(4) .
C122 H122 0.9500 .
C123 C124 1.370(4) .
C123 H123 0.9500 .
C124 C125 1.359(4) .
C124 H124 0.9500 .
C125 C126 1.389(4) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C211 C212 1.389(3) .
C211 C216 1.394(3) .
C212 C213 1.389(3) .
C212 H212 0.9500 .
C213 C214 1.383(4) .
C213 H213 0.9500 .
C214 C215 1.373(4) .
C214 H214 0.9500 .
C215 C216 1.388(3) .
C215 H215 0.9500 .
C216 H216 0.9500 .
C221 C226 1.381(3) .
C221 C222 1.389(3) .
C222 C223 1.396(3) .
C222 H222 0.9500 .
C223 C224 1.388(4) .
C223 H223 0.9500 .
C224 C225 1.361(4) .
C224 H224 0.9500 .
C225 C226 1.399(4) .
C225 H225 0.9500 .
C226 H226 0.9500 .
P3 C311 1.823(2) .
P3 C321 1.828(2) .
P3 C31 1.840(2) .
C31 C31 1.530(4) 2_766
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C311 C312 1.377(3) .
C311 C316 1.391(4) .
C312 C313 1.387(4) .
C312 H312 0.9500 .
C313 C314 1.392(5) .
C313 H313 0.9500 .
C314 C315 1.345(5) .
C314 H314 0.9500 .
C315 C316 1.381(4) .
C315 H315 0.9500 .
C316 H316 0.9500 .
C321 C326 1.336(4) .
C321 C322 1.379(4) .
C322 C323 1.369(4) .
C322 H322 0.9500 .
C323 C324 1.321(5) .
C323 H323 0.9500 .
C324 C325 1.348(6) .
C324 H324 0.9500 .
C325 C326 1.407(5) .
C325 H325 0.9500 .
C326 H326 0.9500 .
C1X C2X 1.494(10) .
C1X H1X1 0.9800 .
C1X H1X2 0.9800 .
C1X H1X3 0.9800 .
C2X C3X 1.491(10) .
C2X H2X1 0.9900 .
C2X H2X2 0.9900 .
C3X C4X 1.505(10) .
C3X H3X1 0.9900 .
C3X H3X2 0.9900 .
C4X C5X 1.494(10) .
C4X H4X1 0.9900 .
C4X H4X2 0.9900 .
C5X H5X1 0.9800 .
C5X H5X2 0.9800 .
C5X H5X3 0.9800 .
