#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/86/7008622.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_7008622
loop_
_publ_author_name
'Hanna, John V.'
'Boyd, Sue E.'
'Healy, Peter C.'
'Bowmaker, Graham A.'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Structural and solid state 31P NMR studies of the four-coordinate
 copper(I) complexes [Cu(PPh3)3X] and [Cu(PPh3)3(CH3CN)]X.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2547
_journal_page_last               2556
_journal_paper_doi               10.1039/b505200a
_journal_year                    2005
_chemical_formula_sum            'C58 H51 Cu F6 N2 P4'
_chemical_formula_weight         1077.49
_chemical_name_systematic
;
Tris(triphenylphosphine)(acetonitrile)copper(I) hexfluorophosphate
acetonitrile solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.180(2)
_cell_angle_beta                 104.139(2)
_cell_angle_gamma                93.938(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5757(8)
_cell_length_b                   13.2460(10)
_cell_length_c                   19.597(2)
_cell_measurement_reflns_used    8539
_cell_measurement_temperature    150
_cell_measurement_theta_max      34.46
_cell_measurement_theta_min      2.37
_cell_volume                     2556.8(4)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .024
_diffrn_reflns_av_sigmaI/netI    .062
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            51243
_diffrn_reflns_theta_max         34.65
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .615
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.4
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .19
_refine_diff_density_max         .673
_refine_diff_density_min         -.466
_refine_ls_goodness_of_fit_all   .988
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     844
_refine_ls_number_reflns         16753
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .062
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .053
_refine_ls_wR_factor_ref         .049
_reflns_d_resolution_high        .625
_reflns_d_resolution_low         12.69
_reflns_Friedel_coverage         0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              -21
_reflns_limit_l_max              29
_reflns_limit_l_min              -31
_reflns_number_gt                16753
_reflns_number_total             21697
_reflns_threshold_expression     'F > 4.00 sig(F )'
_cod_data_source_file            b505200a.txt
_cod_data_source_block           H1203_9
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C58 H51 Cu1 F6 N2 P4'
_cod_database_code               7008622
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Cu Cu Uani 0.29163(2) 0.14833(1) 0.25400(1) 1.000 0.0161(1) . .
P1 P Uani 0.39452(4) 0.08705(3) 0.35348(2) 1.000 0.0167(1) . .
P2 P Uani 0.25748(4) 0.32338(3) 0.26796(2) 1.000 0.0168(1) . .
P3 P Uani 0.36878(3) 0.08327(3) 0.15288(2) 1.000 0.0165(1) . .
N1 N Uani 0.09449(13) 0.08358(10) 0.23141(7) 1.000 0.0212(3) . .
C11 C Uani -0.00886(15) 0.05631(12) 0.23402(9) 1.000 0.0234(4) . .
C12 C Uani -0.13920(19) 0.02046(17) 0.23912(14) 1.000 0.0366(6) . .
C111 C Uani 0.55364(14) 0.15910(11) 0.41146(7) 1.000 0.0186(3) . .
C112 C Uani 0.57617(15) 0.26776(12) 0.42143(8) 1.000 0.0215(4) . .
C113 C Uani 0.69035(16) 0.32770(13) 0.47071(9) 1.000 0.0250(4) . .
C114 C Uani 0.78348(16) 0.27958(14) 0.51043(9) 1.000 0.0274(4) . .
C115 C Uani 0.76299(16) 0.17122(14) 0.49998(9) 1.000 0.0276(4) . .
C116 C Uani 0.64858(15) 0.11084(13) 0.45108(9) 1.000 0.0238(4) . .
C121 C Uani 0.42918(14) -0.04902(11) 0.32925(8) 1.000 0.0203(3) . .
C122 C Uani 0.52666(16) -0.06981(13) 0.29212(9) 1.000 0.0252(4) . .
C123 C Uani 0.55454(18) -0.17189(14) 0.26948(10) 1.000 0.0312(5) . .
C124 C Uani 0.4838(2) -0.25465(14) 0.28265(10) 1.000 0.0354(5) . .
C125 C Uani 0.3877(2) -0.23498(13) 0.31930(11) 1.000 0.0341(5) . .
C126 C Uani 0.36022(17) -0.13228(12) 0.34293(9) 1.000 0.0258(4) . .
C131 C Uani 0.29784(14) 0.09278(11) 0.42017(7) 1.000 0.0182(3) . .
C132 C Uani 0.16621(15) 0.04424(12) 0.39549(8) 1.000 0.0214(3) . .
C133 C Uani 0.08403(16) 0.05952(13) 0.44207(9) 1.000 0.0258(4) . .
C134 C Uani 0.13229(18) 0.12155(13) 0.51379(9) 1.000 0.0267(4) . .
C135 C Uani 0.26363(17) 0.16636(13) 0.53949(9) 1.000 0.0252(4) . .
C136 C Uani 0.34622(15) 0.15275(12) 0.49306(8) 1.000 0.0216(4) . .
C211 C Uani 0.40199(14) 0.42373(11) 0.30841(8) 1.000 0.0200(3) . .
C212 C Uani 0.49785(16) 0.42710(12) 0.27021(9) 1.000 0.0247(4) . .
C213 C Uani 0.61680(17) 0.49347(14) 0.30293(11) 1.000 0.0309(5) . .
C214 C Uani 0.64178(17) 0.55684(13) 0.37419(12) 1.000 0.0332(5) . .
C215 C Uani 0.54715(18) 0.55538(13) 0.41190(10) 1.000 0.0314(4) . .
C216 C Uani 0.42713(16) 0.48960(12) 0.37952(9) 1.000 0.0252(4) . .
C221 C Uani 0.14585(14) 0.36636(11) 0.32435(8) 1.000 0.0192(3) . .
C222 C Uani 0.12979(17) 0.31240(13) 0.37540(9) 1.000 0.0251(4) . .
C223 C Uani 0.04497(18) 0.34268(15) 0.41912(10) 1.000 0.0299(5) . .
C224 C Uani -0.02429(16) 0.42661(13) 0.41162(9) 1.000 0.0263(4) . .
C225 C Uani -0.00827(15) 0.48121(12) 0.36130(9) 1.000 0.0247(4) . .
C226 C Uani 0.07666(15) 0.45159(12) 0.31779(9) 1.000 0.0223(4) . .
C231 C Uani 0.17615(14) 0.35187(11) 0.18217(8) 1.000 0.0187(3) . .
C232 C Uani 0.07962(14) 0.27366(12) 0.13053(8) 1.000 0.0208(3) . .
C233 C Uani 0.00800(15) 0.29227(13) 0.06625(9) 1.000 0.0248(4) . .
C234 C Uani 0.03256(18) 0.38886(15) 0.05224(10) 1.000 0.0308(5) . .
C235 C Uani 0.1285(2) 0.46650(15) 0.10262(10) 1.000 0.0337(5) . .
C236 C Uani 0.20070(17) 0.44843(13) 0.16736(9) 1.000 0.0269(4) . .
C311 C Uani 0.53824(14) 0.14056(11) 0.16548(8) 1.000 0.0187(3) . .
C312 C Uani 0.61043(15) 0.19813(12) 0.23585(8) 1.000 0.0224(3) . .
C313 C Uani 0.73471(16) 0.25282(14) 0.24792(10) 1.000 0.0291(4) . .
C314 C Uani 0.78847(17) 0.25083(14) 0.18967(11) 1.000 0.0318(5) . .
C315 C Uani 0.71884(17) 0.19236(15) 0.11939(10) 1.000 0.0303(5) . .
C316 C Uani 0.59477(15) 0.13734(13) 0.10715(9) 1.000 0.0244(4) . .
C321 C Uani 0.28391(14) 0.10658(12) 0.06556(7) 1.000 0.0200(3) . .
C322 C Uani 0.31280(16) 0.20213(13) 0.05016(9) 1.000 0.0252(4) . .
C323 C Uani 0.24319(18) 0.22085(16) -0.01476(10) 1.000 0.0324(5) . .
C324 C Uani 0.1429(2) 0.14603(18) -0.06415(10) 1.000 0.0370(6) . .
C325 C Uani 0.1123(2) 0.05211(17) -0.04901(10) 1.000 0.0367(5) . .
C326 C Uani 0.18279(17) 0.03175(14) 0.01535(9) 1.000 0.0276(4) . .
C331 C Uani 0.36405(14) -0.05993(11) 0.12810(7) 1.000 0.0195(3) . .
C332 C Uani 0.26549(15) -0.11874(12) 0.14414(8) 1.000 0.0224(3) . .
C333 C Uani 0.25387(17) -0.22839(13) 0.12595(9) 1.000 0.0271(4) . .
C334 C Uani 0.3413(2) -0.27983(13) 0.09147(10) 1.000 0.0313(5) . .
C335 C Uani 0.4398(2) -0.22227(14) 0.07550(10) 1.000 0.0312(5) . .
C336 C Uani 0.45159(17) -0.11253(13) 0.09355(9) 1.000 0.0251(4) . .
P P Uani -0.05199(5) -0.26385(4) 0.26141(3) 1.000 0.0302(1) . .
F1 F Uani 0.03929(12) -0.17744(10) 0.24318(7) 1.000 0.0395(3) . .
F2 F Uani -0.14580(15) -0.34765(14) 0.27905(10) 1.000 0.0729(6) . .
F3 F Uani -0.17382(11) -0.25198(10) 0.19784(7) 1.000 0.0399(4) . .
F4 F Uani 0.06694(15) -0.27335(14) 0.32622(9) 1.000 0.0704(6) . .
F5 F Uani -0.01099(16) -0.35460(12) 0.20524(11) 1.000 0.0742(6) . .
F6 F Uani -0.09390(17) -0.16976(13) 0.31729(8) 1.000 0.0619(5) . .
N2 N Uani -0.5282(3) -0.5450(3) 0.0792(2) 1.000 0.0858(11) . .
C21 C Uani -0.4186(3) -0.5281(2) 0.08618(15) 1.000 0.0557(9) . .
C22 C Uani -0.2791(4) -0.5104(3) 0.0928(3) 1.000 0.0758(11) . .
H12A H Uiso -0.148(3) -0.044(3) 0.2385(19) 1.000 0.084(11) . .
H12B H Uiso -0.206(3) 0.030(2) 0.1971(16) 1.000 0.062(8) . .
H12C H Uiso -0.149(3) 0.065(3) 0.279(2) 1.000 0.078(11) . .
H112 H Uiso 0.516(2) 0.3010(18) 0.3960(13) 1.000 0.038(6) . .
H113 H Uiso 0.700(2) 0.399(2) 0.4787(13) 1.000 0.040(6) . .
H114 H Uiso 0.858(2) 0.3188(19) 0.5444(13) 1.000 0.038(6) . .
H115 H Uiso 0.828(2) 0.1360(18) 0.5265(13) 1.000 0.037(6) . .
H116 H Uiso 0.637(2) 0.0403(19) 0.4437(12) 1.000 0.036(6) . .
H122 H Uiso 0.575(2) -0.0116(16) 0.2819(11) 1.000 0.023(5) . .
H123 H Uiso 0.621(2) -0.1847(18) 0.2464(12) 1.000 0.033(6) . .
H124 H Uiso 0.507(2) -0.327(2) 0.2679(13) 1.000 0.043(6) . .
H125 H Uiso 0.342(2) -0.293(2) 0.3311(14) 1.000 0.048(7) . .
H126 H Uiso 0.296(2) -0.1186(17) 0.3682(12) 1.000 0.030(5) . .
H132 H Uiso 0.1341(19) 0.0016(16) 0.3475(11) 1.000 0.022(5) . .
H133 H Uiso -0.007(2) 0.0271(17) 0.4227(12) 1.000 0.032(6) . .
H134 H Uiso 0.074(2) 0.135(2) 0.5458(14) 1.000 0.045(7) . .
H135 H Uiso 0.300(2) 0.2049(17) 0.5862(12) 1.000 0.030(5) . .
H136 H Uiso 0.439(2) 0.1838(16) 0.5124(11) 1.000 0.025(5) . .
H212 H Uiso 0.4825(19) 0.3817(15) 0.2205(11) 1.000 0.020(5) . .
H213 H Uiso 0.683(2) 0.4929(19) 0.2767(13) 1.000 0.040(6) . .
H214 H Uiso 0.719(2) 0.5978(18) 0.3952(13) 1.000 0.035(6) . .
H215 H Uiso 0.563(2) 0.596(2) 0.4575(13) 1.000 0.040(6) . .
H216 H Uiso 0.363(2) 0.4913(17) 0.4063(12) 1.000 0.032(6) . .
H222 H Uiso 0.173(2) 0.2523(18) 0.3796(12) 1.000 0.033(6) . .
H223 H Uiso 0.034(2) 0.3054(18) 0.4511(13) 1.000 0.038(6) . .
H224 H Uiso -0.082(2) 0.4458(18) 0.4378(13) 1.000 0.035(6) . .
H225 H Uiso -0.053(2) 0.5402(18) 0.3555(12) 1.000 0.036(6) . .
H226 H Uiso 0.087(2) 0.4876(16) 0.2841(11) 1.000 0.027(5) . .
H232 H Uiso 0.064(2) 0.2091(16) 0.1391(11) 1.000 0.026(5) . .
H233 H Uiso -0.056(2) 0.2388(18) 0.0310(12) 1.000 0.036(6) . .
H234 H Uiso -0.013(2) 0.4003(17) 0.0088(12) 1.000 0.032(6) . .
H235 H Uiso 0.148(3) 0.531(2) 0.0934(15) 1.000 0.054(8) . .
H236 H Uiso 0.268(2) 0.5027(16) 0.2016(11) 1.000 0.026(5) . .
H312 H Uiso 0.571(2) 0.2002(16) 0.2753(11) 1.000 0.027(5) . .
H313 H Uiso 0.783(3) 0.288(2) 0.2950(14) 1.000 0.048(7) . .
H314 H Uiso 0.870(2) 0.291(2) 0.1972(13) 1.000 0.044(7) . .
H315 H Uiso 0.754(2) 0.190(2) 0.0790(14) 1.000 0.045(7) . .
H316 H Uiso 0.545(2) 0.1019(16) 0.0605(11) 1.000 0.024(5) . .
H322 H Uiso 0.379(2) 0.2535(17) 0.0846(12) 1.000 0.029(5) . .
H323 H Uiso 0.264(2) 0.286(2) -0.0246(13) 1.000 0.041(6) . .
H324 H Uiso 0.093(2) 0.160(2) -0.1073(14) 1.000 0.046(7) . .
H325 H Uiso 0.040(2) 0.001(2) -0.0843(13) 1.000 0.040(6) . .
H326 H Uiso 0.159(2) -0.033(2) 0.0254(13) 1.000 0.041(6) . .
H332 H Uiso 0.210(2) -0.0828(17) 0.1686(12) 1.000 0.033(6) . .
H333 H Uiso 0.188(2) -0.2648(18) 0.1376(12) 1.000 0.033(6) . .
H334 H Uiso 0.337(2) -0.3570(19) 0.0781(13) 1.000 0.040(6) . .
H335 H Uiso 0.501(2) -0.2564(19) 0.0532(13) 1.000 0.040(6) . .
H336 H Uiso 0.522(2) -0.0725(17) 0.0842(11) 1.000 0.028(5) . .
H22A H Uiso -0.232(5) -0.568(4) 0.096(3) 1.000 0.14(2) . .
H22B H Uiso -0.250(5) -0.464(5) 0.130(3) 1.000 0.16(2) . .
H22C H Uiso -0.268(3) -0.478(3) 0.053(2) 1.000 0.080(11) . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 116 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 102 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cu ? 0 2 .263 1.266 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 4 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
F ? 0 12 .014 .01 'Int Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 8 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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
P1 Cu P2 121.89(2) . . . yes
P1 Cu P3 111.67(2) . . . yes
P1 Cu N1 102.39(4) . . . yes
P2 Cu P3 112.07(2) . . . yes
P2 Cu N1 97.49(4) . . . yes
P3 Cu N1 109.08(4) . . . yes
Cu P1 C111 117.18(5) . . . yes
Cu P1 C121 114.86(5) . . . yes
Cu P1 C131 112.86(5) . . . yes
C111 P1 C121 102.95(7) . . . yes
C111 P1 C131 101.76(6) . . . yes
C121 P1 C131 105.68(7) . . . yes
Cu P2 C211 117.45(5) . . . yes
Cu P2 C221 114.34(5) . . . yes
Cu P2 C231 113.61(5) . . . yes
C211 P2 C221 103.42(7) . . . yes
C211 P2 C231 104.49(7) . . . yes
C221 P2 C231 101.74(7) . . . yes
Cu P3 C311 112.43(5) . . . yes
Cu P3 C321 118.24(5) . . . yes
Cu P3 C331 113.69(5) . . . yes
C311 P3 C321 101.75(7) . . . yes
C311 P3 C331 107.19(7) . . . yes
C321 P3 C331 102.19(7) . . . yes
F1 P F5 90.40(8) . . . yes
F1 P F6 88.57(8) . . . yes
F2 P F3 89.10(8) . . . yes
F2 P F4 90.55(10) . . . yes
F2 P F5 90.59(10) . . . yes
F2 P F6 90.42(10) . . . yes
F3 P F4 178.23(9) . . . yes
F3 P F5 90.59(9) . . . yes
F3 P F6 88.54(8) . . . yes
F4 P F5 91.14(10) . . . yes
F4 P F6 89.73(9) . . . yes
F5 P F6 178.65(10) . . . yes
F1 P F2 178.40(9) . . . yes
F1 P F3 89.63(7) . . . yes
F1 P F4 90.69(8) . . . yes
Cu N1 C11 166.10(13) . . . yes
N1 C11 C12 178.41(19) . . . yes
P1 C111 C112 118.50(11) . . . yes
P1 C111 C116 122.20(12) . . . yes
C112 C111 C116 119.06(14) . . . no
C111 C112 C113 120.64(15) . . . no
C11 C12 H12B 108.7(19) . . . no
C11 C12 H12C 105(2) . . . no
H12A C12 H12B 108(3) . . . no
H12A C12 H12C 115(3) . . . no
H12B C12 H12C 107(3) . . . no
C11 C12 H12A 112(2) . . . no
C112 C113 C114 120.04(16) . . . no
C113 C114 C115 119.74(16) . . . no
C114 C115 C116 120.51(16) . . . no
C111 C116 C115 119.99(16) . . . no
P1 C121 C122 117.38(12) . . . yes
P1 C121 C126 123.46(12) . . . yes
C122 C121 C126 119.10(15) . . . no
C121 C122 C123 120.53(16) . . . no
C122 C123 C124 119.84(18) . . . no
C123 C124 C125 120.07(18) . . . no
C124 C125 C126 120.34(17) . . . no
C121 C126 C125 120.10(17) . . . no
P1 C131 C136 122.14(12) . . . yes
C132 C131 C136 118.79(14) . . . no
P1 C131 C132 118.74(10) . . . yes
C131 C132 C133 120.40(14) . . . no
C132 C133 C134 120.23(16) . . . no
C133 C134 C135 119.73(17) . . . no
C134 C135 C136 120.47(15) . . . no
C131 C136 C135 120.30(15) . . . no
C212 C211 C216 118.79(14) . . . no
P2 C211 C216 122.04(12) . . . yes
P2 C211 C212 118.79(11) . . . yes
C111 C112 H112 120.7(15) . . . no
C113 C112 H112 118.6(15) . . . no
C211 C212 C213 120.55(15) . . . no
C114 C113 H113 120.9(15) . . . no
C212 C213 C214 120.11(17) . . . no
C112 C113 H113 119.0(14) . . . no
C115 C114 H114 119.5(16) . . . no
C113 C114 H114 120.8(16) . . . no
C213 C214 C215 119.81(18) . . . no
C114 C115 H115 120.9(14) . . . no
C116 C115 H115 118.6(14) . . . no
C214 C215 C216 120.61(17) . . . no
C115 C116 H116 120.0(14) . . . no
C211 C216 C215 120.11(16) . . . no
C111 C116 H116 120.0(14) . . . no
P2 C221 C222 118.82(12) . . . yes
P2 C221 C226 121.89(12) . . . yes
C222 C221 C226 119.30(15) . . . no
C123 C122 H122 120.0(13) . . . no
C221 C222 C223 120.39(16) . . . no
C121 C122 H122 119.5(13) . . . no
C122 C123 H123 120.0(15) . . . no
C222 C223 C224 119.85(17) . . . no
C124 C123 H123 120.1(15) . . . no
C123 C124 H124 119.1(14) . . . no
C125 C124 H124 120.7(14) . . . no
C223 C224 C225 120.16(16) . . . no
C224 C225 C226 120.20(15) . . . no
C126 C125 H125 119.9(15) . . . no
C124 C125 H125 119.7(15) . . . no
C121 C126 H126 119.3(14) . . . no
C221 C226 C225 120.09(15) . . . no
C125 C126 H126 120.6(14) . . . no
P2 C231 C232 117.49(11) . . . yes
P2 C231 C236 123.48(12) . . . yes
C232 C231 C236 118.96(14) . . . no
C131 C132 H132 119.4(13) . . . no
C231 C232 C233 120.64(15) . . . no
C133 C132 H132 120.2(13) . . . no
C232 C233 C234 119.95(16) . . . no
C132 C133 H133 118.2(13) . . . no
C134 C133 H133 121.6(13) . . . no
C233 C234 C235 119.92(17) . . . no
C135 C134 H134 119.9(15) . . . no
C133 C134 H134 120.4(15) . . . no
C134 C135 H135 122.7(14) . . . no
C136 C135 H135 116.8(14) . . . no
C234 C235 C236 120.45(18) . . . no
C231 C236 C235 120.07(16) . . . no
C131 C136 H136 120.4(12) . . . no
C135 C136 H136 119.3(12) . . . no
P3 C311 C316 123.19(12) . . . yes
P3 C311 C312 117.97(11) . . . yes
C312 C311 C316 118.59(14) . . . no
C213 C212 H212 119.2(12) . . . no
C211 C212 H212 120.2(12) . . . no
C311 C312 C313 120.85(15) . . . no
C212 C213 H213 119.6(14) . . . no
C214 C213 H213 120.3(15) . . . no
C312 C313 C314 120.06(16) . . . no
C313 C314 C315 119.82(17) . . . no
C215 C214 H214 120.6(15) . . . no
C213 C214 H214 119.6(15) . . . no
C216 C215 H215 119.5(15) . . . no
C314 C315 C316 120.27(17) . . . no
C214 C215 H215 119.9(15) . . . no
C215 C216 H216 118.9(14) . . . no
C211 C216 H216 121.0(13) . . . no
C311 C316 C315 120.38(15) . . . no
P3 C321 C322 120.81(11) . . . yes
C322 C321 C326 118.78(14) . . . no
P3 C321 C326 120.26(13) . . . yes
C223 C222 H222 118.6(13) . . . no
C221 C222 H222 121.0(13) . . . no
C321 C322 C323 120.26(16) . . . no
C222 C223 H223 119.1(15) . . . no
C322 C323 C324 120.43(19) . . . no
C224 C223 H223 121.0(15) . . . no
C225 C224 H224 118.4(16) . . . no
C223 C224 H224 121.4(16) . . . no
C323 C324 C325 119.78(18) . . . no
C224 C225 H225 122.3(13) . . . no
C226 C225 H225 117.5(13) . . . no
C324 C325 C326 120.31(19) . . . no
C225 C226 H226 120.3(13) . . . no
C221 C226 H226 119.6(13) . . . no
C321 C326 C325 120.42(17) . . . no
P3 C331 C332 117.17(11) . . . yes
C332 C331 C336 119.10(14) . . . no
P3 C331 C336 123.72(12) . . . yes
C233 C232 H232 119.6(13) . . . no
C331 C332 C333 120.72(15) . . . no
C231 C232 H232 119.8(13) . . . no
C232 C233 H233 120.5(15) . . . no
C234 C233 H233 119.5(15) . . . no
C332 C333 C334 119.67(16) . . . no
C233 C234 H234 119.9(14) . . . no
C235 C234 H234 120.2(14) . . . no
C333 C334 C335 120.13(17) . . . no
C234 C235 H235 121.0(18) . . . no
C334 C335 C336 120.35(18) . . . no
C236 C235 H235 118.5(18) . . . no
C331 C336 C335 120.04(17) . . . no
C231 C236 H236 120.3(13) . . . no
C235 C236 H236 119.6(13) . . . no
C313 C312 H312 121.1(13) . . . no
C311 C312 H312 118.1(13) . . . no
C312 C313 H313 119.9(19) . . . no
C314 C313 H313 120.0(19) . . . no
C315 C314 H314 119.9(15) . . . no
C313 C314 H314 120.2(15) . . . no
C314 C315 H315 121.0(15) . . . no
C316 C315 H315 118.7(15) . . . no
C311 C316 H316 118.2(14) . . . no
C315 C316 H316 121.3(14) . . . no
N2 C21 C22 177.7(4) . . . yes
C321 C322 H322 118.9(14) . . . no
C323 C322 H322 120.8(14) . . . no
C322 C323 H323 119.4(14) . . . no
C324 C323 H323 120.2(14) . . . no
C325 C324 H324 119.8(16) . . . no
C323 C324 H324 120.4(16) . . . no
C326 C325 H325 121.4(16) . . . no
C324 C325 H325 118.3(16) . . . no
C321 C326 H326 120.4(14) . . . no
C325 C326 H326 119.1(14) . . . no
C333 C332 H332 121.0(14) . . . no
C331 C332 H332 118.2(14) . . . no
C332 C333 H333 118.5(15) . . . no
C334 C333 H333 121.8(15) . . . no
C335 C334 H334 117.6(13) . . . no
C333 C334 H334 122.2(13) . . . no
C334 C335 H335 120.7(16) . . . no
C336 C335 H335 118.9(16) . . . no
C331 C336 H336 119.6(13) . . . no
C335 C336 H336 120.3(13) . . . no
C21 C22 H22A 117(3) . . . no
C21 C22 H22B 104(4) . . . no
C21 C22 H22C 107.5(19) . . . no
H22A C22 H22B 108(5) . . . no
H22A C22 H22C 114(4) . . . no
H22B C22 H22C 105(5) . . . no
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 P1 2.3460(5) . . yes
Cu P2 2.3311(5) . . yes
Cu P3 2.3206(5) . . yes
Cu N1 2.0966(14) . . yes
P1 C111 1.8297(15) . . yes
P1 C121 1.8344(16) . . yes
P1 C131 1.8369(15) . . yes
P2 C211 1.8286(16) . . yes
P2 C221 1.8332(16) . . yes
P2 C231 1.8324(15) . . yes
P3 C311 1.8314(16) . . yes
P3 C321 1.8373(14) . . yes
P3 C331 1.8331(16) . . yes
P F6 1.6104(18) . . yes
P F2 1.5938(19) . . yes
P F3 1.6051(14) . . yes
P F1 1.6083(15) . . yes
P F5 1.5815(19) . . yes
P F4 1.5908(18) . . yes
N1 C11 1.144(2) . . yes
N2 C21 1.133(5) . . yes
C11 C12 1.462(3) . . no
C111 C112 1.400(2) . . no
C111 C116 1.404(2) . . no
C112 C113 1.394(2) . . no
C12 H12B 0.99(3) . . no
C12 H12C 0.89(4) . . no
C12 H12A 0.85(4) . . no
C113 C114 1.392(2) . . no
C114 C115 1.393(3) . . no
C115 C116 1.395(2) . . no
C121 C122 1.405(2) . . no
C121 C126 1.396(2) . . no
C122 C123 1.392(3) . . no
C123 C124 1.396(3) . . no
C124 C125 1.385(3) . . no
C125 C126 1.400(3) . . no
C131 C136 1.402(2) . . no
C131 C132 1.407(2) . . no
C132 C133 1.397(2) . . no
C133 C134 1.392(2) . . no
C134 C135 1.391(3) . . no
C135 C136 1.397(2) . . no
C211 C212 1.404(2) . . no
C211 C216 1.402(2) . . no
C112 H112 0.92(2) . . no
C212 C213 1.394(3) . . no
C213 C214 1.393(3) . . no
C113 H113 0.91(3) . . no
C214 C215 1.383(3) . . no
C114 H114 0.92(2) . . no
C115 H115 0.97(2) . . no
C215 C216 1.399(3) . . no
C116 H116 0.90(3) . . no
C221 C222 1.399(2) . . no
C221 C226 1.402(2) . . no
C122 H122 0.98(2) . . no
C222 C223 1.399(3) . . no
C123 H123 0.93(2) . . no
C223 C224 1.390(3) . . no
C224 C225 1.392(2) . . no
C124 H124 1.00(3) . . no
C225 C226 1.395(2) . . no
C125 H125 0.98(3) . . no
C126 H126 0.94(2) . . no
C231 C232 1.406(2) . . no
C231 C236 1.400(2) . . no
C232 C233 1.390(2) . . no
C132 H132 0.94(2) . . no
C133 H133 0.97(2) . . no
C233 C234 1.393(3) . . no
C134 H134 0.98(2) . . no
C234 C235 1.390(3) . . no
C235 C236 1.397(3) . . no
C135 H135 0.90(2) . . no
C136 H136 0.98(2) . . no
C311 C312 1.399(2) . . no
C311 C316 1.407(2) . . no
C312 C313 1.393(2) . . no
C212 H212 0.98(2) . . no
C313 C314 1.390(3) . . no
C213 H213 0.96(2) . . no
C214 H214 0.89(2) . . no
C314 C315 1.394(3) . . no
C215 H215 0.89(2) . . no
C315 C316 1.393(3) . . no
C216 H216 0.95(2) . . no
C321 C326 1.399(2) . . no
C321 C322 1.402(2) . . no
C322 C323 1.394(3) . . no
C222 H222 0.96(2) . . no
C323 C324 1.389(3) . . no
C223 H223 0.91(2) . . no
C324 C325 1.383(3) . . no
C224 H224 0.90(2) . . no
C225 H225 0.96(2) . . no
C325 C326 1.398(3) . . no
C226 H226 0.93(2) . . no
C331 C336 1.402(2) . . no
C331 C332 1.400(2) . . no
C332 C333 1.397(2) . . no
C232 H232 0.92(2) . . no
C333 C334 1.394(3) . . no
C233 H233 0.95(2) . . no
C234 H234 0.92(2) . . no
C334 C335 1.390(3) . . no
C335 C336 1.398(3) . . no
C235 H235 0.94(3) . . no
C236 H236 0.97(2) . . no
C312 H312 0.96(2) . . no
C313 H313 0.93(3) . . no
C314 H314 0.94(2) . . no
C315 H315 0.95(2) . . no
C316 H316 0.92(2) . . no
C21 C22 1.447(6) . . no
C322 H322 0.94(2) . . no
C323 H323 0.95(3) . . no
C324 H324 0.95(3) . . no
C325 H325 0.98(2) . . no
C326 H326 0.96(3) . . no
C332 H332 0.93(2) . . no
C333 H333 0.92(2) . . no
C334 H334 0.99(3) . . no
C335 H335 0.95(2) . . no
C336 H336 0.96(2) . . no
C22 H22A 0.95(6) . . no
C22 H22B 0.81(6) . . no
C22 H22C 1.00(4) . . no
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
Cu H112 3.29(2) . . no
Cu H132 3.56(2) . . no
Cu H222 3.10(2) . . no
Cu H232 3.17(2) . . no
Cu H312 2.89(2) . . no
Cu H332 3.06(2) . . no
P1 H312 3.20(2) . . no
F1 C12 3.339(3) . . no
F1 C11 3.213(2) . . no
F2 C213 3.359(3) . 1_445 no
F2 C225 3.309(3) . 1_545 no
F3 C324 3.331(3) . 2_555 no
F4 C114 3.230(2) . 2_656 no
F4 C115 3.329(2) . 2_656 no
F5 C22 3.327(5) . . no
F6 C12 3.259(3) . . no
F6 C134 3.345(2) . 2_556 no
F1 H132 2.67(2) . . no
F1 H324 2.76(3) . 2_555 no
F1 H12A 2.74(4) . . no
F2 H22B 2.85(6) . . no
F2 H225 2.45(2) . 1_545 no
F2 H213 2.67(2) . 1_445 no
F3 H22B 2.76(6) . . no
F3 H123 2.70(2) . 1_455 no
F3 H12A 2.65(4) . . no
F3 H324 2.65(3) . 2_555 no
F4 H114 2.69(2) . 2_656 no
F5 H22B 2.70(6) . . no
F6 H12A 2.54(4) . . no
F6 H134 2.56(3) . 2_556 no
F6 H133 2.83(2) . . no
N1 C132 3.297(2) . . no
N1 H232 2.72(2) . . no
N1 H132 2.71(2) . . no
N1 H332 2.76(2) . . no
N1 H325 2.79(2) . 2_555 no
N2 H322 2.82(2) . 1_445 no
C11 F1 3.213(2) . . no
C11 C132 3.300(2) . . no
C11 C314 3.596(3) . 1_455 no
C11 C325 3.421(2) . 2_555 no
C12 C314 3.499(3) . 1_455 no
C12 F6 3.259(3) . . no
C12 C313 3.420(3) . 1_455 no
C12 F1 3.339(3) . . no
C12 C324 3.583(3) . 2_555 no
C22 F5 3.327(5) . . no
C11 H325 2.77(2) . 2_555 no
C11 H132 2.66(2) . . no
C112 C136 3.523(2) . . no
C114 F4 3.230(2) . 2_656 no
C115 F4 3.329(2) . 2_656 no
C116 C136 3.538(2) . . no
C116 C122 3.325(2) . . no
C121 C332 3.476(2) . . no
C122 C332 3.373(2) . . no
C122 C331 3.293(2) . . no
C122 C116 3.325(2) . . no
C123 C333 3.585(3) . . no
C123 C335 3.572(3) . . no
C123 C334 3.545(3) . . no
C124 C333 3.529(3) . . no
C126 C132 3.354(2) . . no
C132 N1 3.297(2) . . no
C132 C126 3.354(2) . . no
C132 C11 3.300(2) . . no
C134 F6 3.345(2) . 2_556 no
C135 C214 3.597(3) . 2_666 no
C136 C112 3.523(2) . . no
C136 C116 3.538(2) . . no
C111 H136 2.53(2) . . no
C111 H312 2.90(2) . . no
C111 H122 3.02(2) . . no
C112 H312 2.77(2) . . no
C112 H136 2.92(2) . . no
C212 C312 3.310(2) . . no
C212 C236 3.365(2) . . no
C212 C313 3.554(3) . . no
C213 F2 3.359(3) . 1_665 no
C113 H224 3.07(2) . 1_655 no
C213 C313 3.521(3) . . no
C214 C135 3.597(3) . 2_666 no
C115 H126 3.03(2) . 2_656 no
C116 H136 2.88(2) . . no
C216 C226 3.565(2) . . no
C121 H116 2.68(2) . . no
C122 H116 2.87(2) . . no
C123 H135 3.02(2) . 2_656 no
C124 H135 2.89(2) . 2_656 no
C224 C224 3.426(2) . 2_566 no
C225 F2 3.309(3) . 1_565 no
C226 C236 3.500(2) . . no
C226 C216 3.565(2) . . no
C126 H132 3.08(2) . . no
C131 H126 2.73(2) . . no
C231 C322 3.524(2) . . no
C131 H222 2.74(2) . . no
C232 C322 3.309(2) . . no
C232 C314 3.564(2) . 1_455 no
C232 C321 3.436(2) . . no
C132 H222 2.85(2) . . no
C132 H126 2.65(2) . . no
C233 C323 3.334(3) . . no
C133 H115 2.96(2) . 2_656 no
C133 H134 3.06(3) . 2_556 no
C233 C322 3.572(2) . . no
C233 C324 3.472(3) . . no
C234 C323 3.510(3) . . no
C134 H133 2.97(2) . 2_556 no
C135 H116 3.06(3) . 2_656 no
C135 H214 3.05(2) . 2_666 no
C236 C212 3.365(2) . . no
C236 C226 3.500(2) . . no
C211 H112 2.77(2) . . no
C211 H236 2.70(2) . . no
C212 H236 2.85(2) . . no
C312 C212 3.310(2) . . no
C313 C213 3.521(3) . . no
C313 C212 3.554(3) . . no
C213 H124 2.87(3) . 1_565 no
C313 C12 3.420(3) . 1_655 no
C214 H135 3.04(2) . 2_666 no
C314 C232 3.564(2) . 1_655 no
C214 H124 3.03(3) . 1_565 no
C314 C12 3.499(3) . 1_655 no
C314 C11 3.596(3) . 1_655 no
C215 H113 3.06(3) . . no
C316 C336 3.464(3) . . no
C216 H112 2.79(2) . . no
C316 C322 3.173(2) . . no
C321 C232 3.436(2) . . no
C221 H216 2.64(2) . . no
C322 C232 3.309(2) . . no
C322 C316 3.173(2) . . no
C322 C233 3.572(2) . . no
C322 C231 3.524(2) . . no
C323 C234 3.510(3) . . no
C323 C233 3.334(3) . . no
C324 F3 3.331(3) . 2_555 no
C324 C233 3.472(3) . . no
C324 C12 3.583(3) . 2_555 no
C224 H224 2.92(2) . 2_566 no
C224 H313 2.81(3) . 1_455 no
C225 H313 3.05(3) . 1_455 no
C325 C11 3.421(2) . 2_555 no
C225 H114 2.92(2) . 2_666 no
C325 C326 3.507(3) . 2_555 no
C226 H216 3.04(2) . . no
C326 C332 3.569(2) . . no
C226 H314 3.04(2) . 1_455 no
C326 C325 3.507(3) . 2_555 no
C231 H226 2.74(2) . . no
C331 C122 3.293(2) . . no
C232 H314 2.83(2) . 1_455 no
C332 C122 3.373(2) . . no
C332 C326 3.569(2) . . no
C332 C121 3.476(2) . . no
C333 C124 3.529(3) . . no
C333 C123 3.585(3) . . no
C233 H315 3.02(2) . 1_455 no
C334 C123 3.545(3) . . no
C335 C123 3.572(3) . . no
C236 H226 2.79(2) . . no
C336 C316 3.464(3) . . no
C311 H336 2.85(2) . . no
C311 H322 2.79(2) . . no
C312 H212 2.91(2) . . no
C313 H12B 3.04(3) . 1_655 no
C313 H12C 2.98(4) . 1_655 no
C314 H12B 2.97(3) . 1_655 no
C315 H12B 2.97(3) . 1_655 no
C316 H336 2.73(2) . . no
C316 H12B 3.06(3) . 1_655 no
C316 H322 2.84(2) . . no
C321 H316 2.79(2) . . no
C322 H316 2.86(2) . . no
C323 H335 3.02(2) . 2_655 no
C325 H326 3.02(2) . 2_555 no
C326 H325 3.04(2) . 2_555 no
C331 H326 2.68(2) . . no
C332 H326 2.86(3) . . no
C336 H316 3.07(2) . 2_655 no
H12A F1 2.74(4) . . no
H12A F6 2.54(4) . . no
H12A F3 2.65(4) . . no
H12B C315 2.97(3) . 1_455 no
H12B C316 3.06(3) . 1_455 no
H12B C314 2.97(3) . 1_455 no
H12B C313 3.04(3) . 1_455 no
H12C C313 2.98(4) . 1_455 no
H22B F2 2.85(6) . . no
H22B F5 2.70(6) . . no
H22B F3 2.76(6) . . no
H112 C211 2.77(2) . . no
H112 Cu 3.29(2) . . no
H112 C216 2.79(2) . . no
H113 C215 3.06(3) . . no
H114 C225 2.92(2) . 2_666 no
H114 F4 2.69(2) . 2_656 no
H115 H134 2.54(3) . 1_655 no
H115 C133 2.96(2) . 2_656 no
H116 C121 2.68(2) . . no
H116 C122 2.87(2) . . no
H116 C135 3.06(3) . 2_656 no
H122 C111 3.02(2) . . no
H123 F3 2.70(2) . 1_655 no
H124 C213 2.87(3) . 1_545 no
H124 C214 3.03(3) . 1_545 no
H126 C132 2.65(2) . . no
H126 C131 2.73(2) . . no
H126 H132 2.45(3) . . no
H126 C115 3.03(2) . 2_656 no
H132 F1 2.67(2) . . no
H132 Cu 3.56(2) . . no
H132 C126 3.08(2) . . no
H132 N1 2.71(2) . . no
H132 C11 2.66(2) . . no
H132 H126 2.45(3) . . no
H133 H134 2.48(4) . 2_556 no
H133 F6 2.83(2) . . no
H133 C134 2.97(2) . 2_556 no
H134 F6 2.56(3) . 2_556 no
H134 H115 2.54(3) . 1_455 no
H134 H133 2.48(4) . 2_556 no
H134 C133 3.06(3) . 2_556 no
H135 C123 3.02(2) . 2_656 no
H135 H214 2.58(3) . 2_666 no
H135 C124 2.89(2) . 2_656 no
H135 C214 3.04(2) . 2_666 no
H136 C111 2.53(2) . . no
H136 C116 2.88(2) . . no
H136 C112 2.92(2) . . no
H212 C312 2.91(2) . . no
H213 F2 2.67(2) . 1_665 no
H214 H135 2.58(3) . 2_666 no
H214 C135 3.05(2) . 2_666 no
H216 C226 3.04(2) . . no
H216 C221 2.64(2) . . no
H222 C131 2.74(2) . . no
H222 C132 2.85(2) . . no
H222 Cu 3.10(2) . . no
H224 C224 2.92(2) . 2_566 no
H224 C113 3.07(2) . 1_455 no
H225 F2 2.45(2) . 1_565 no
H226 C231 2.74(2) . . no
H226 C236 2.79(2) . . no
H232 Cu 3.17(2) . . no
H232 N1 2.72(2) . . no
H233 H315 2.53(3) . 1_455 no
H234 H235 2.56(4) . 2_565 no
H235 H334 2.53(4) . 1_565 no
H235 H234 2.56(4) . 2_565 no
H236 C211 2.70(2) . . no
H236 C212 2.85(2) . . no
H312 Cu 2.89(2) . . no
H312 C112 2.77(2) . . no
H312 P1 3.20(2) . . no
H312 C111 2.90(2) . . no
H313 C224 2.81(3) . 1_655 no
H313 C225 3.05(3) . 1_655 no
H314 C232 2.83(2) . 1_655 no
H314 C226 3.04(2) . 1_655 no
H315 C233 3.02(2) . 1_655 no
H315 H233 2.53(3) . 1_655 no
H316 C321 2.79(2) . . no
H316 C336 3.07(2) . 2_655 no
H316 C322 2.86(2) . . no
H316 H336 2.47(3) . . no
H322 C311 2.79(2) . . no
H322 N2 2.82(2) . 1_665 no
H322 C316 2.84(2) . . no
H324 F3 2.65(3) . 2_555 no
H324 F1 2.76(3) . 2_555 no
H325 C326 3.04(2) . 2_555 no
H325 N1 2.79(2) . 2_555 no
H325 C11 2.77(2) . 2_555 no
H326 C331 2.68(2) . . no
H326 C332 2.86(3) . . no
H326 C325 3.02(2) . 2_555 no
H332 Cu 3.06(2) . . no
H332 N1 2.76(2) . . no
H334 H235 2.53(4) . 1_545 no
H335 C323 3.02(2) . 2_655 no
H336 H316 2.47(3) . . no
H336 C311 2.85(2) . . no
H336 C316 2.73(2) . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C12 H12A F6 0.85(4) 2.54(4) 3.259(3) 143(3) . yes
C225 H225 F2 0.96(2) 2.45(2) 3.309(3) 149.8(18) 1_565 yes
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
P2 Cu P1 C111 -52.09(6) . . . . no
P2 Cu P1 C121 -173.14(6) . . . . no
P2 Cu P1 C131 65.63(6) . . . . no
P3 Cu P1 C111 84.24(6) . . . . no
P3 Cu P1 C121 -36.81(6) . . . . no
P3 Cu P1 C131 -158.04(5) . . . . no
N1 Cu P1 C111 -159.18(7) . . . . no
N1 Cu P1 C121 79.77(7) . . . . no
N1 Cu P1 C131 -41.46(7) . . . . no
P1 Cu P2 C211 57.34(6) . . . . no
P1 Cu P2 C221 -64.13(6) . . . . no
P1 Cu P2 C231 179.67(6) . . . . no
P3 Cu P2 C211 -78.83(6) . . . . no
P3 Cu P2 C221 159.70(5) . . . . no
P3 Cu P2 C231 43.50(6) . . . . no
N1 Cu P2 C211 167.02(7) . . . . no
N1 Cu P2 C221 45.55(7) . . . . no
N1 Cu P2 C231 -70.65(7) . . . . no
P1 Cu P3 C311 -70.51(6) . . . . no
P1 Cu P3 C321 171.34(6) . . . . no
P1 Cu P3 C331 51.52(5) . . . . no
P2 Cu P3 C311 70.24(6) . . . . no
P2 Cu P3 C321 -47.91(6) . . . . no
P2 Cu P3 C331 -167.73(5) . . . . no
N1 Cu P3 C311 177.05(7) . . . . no
N1 Cu P3 C321 58.90(7) . . . . no
N1 Cu P3 C331 -60.93(7) . . . . no
Cu P1 C111 C112 33.03(13) . . . . no
Cu P1 C111 C116 -152.69(11) . . . . no
C121 P1 C111 C112 160.13(12) . . . . no
C121 P1 C111 C116 -25.60(14) . . . . no
C131 P1 C111 C112 -90.54(12) . . . . no
C131 P1 C111 C116 83.73(13) . . . . no
Cu P1 C121 C122 69.20(13) . . . . no
Cu P1 C121 C126 -107.91(13) . . . . no
C111 P1 C121 C122 -59.35(13) . . . . no
C111 P1 C121 C126 123.54(14) . . . . no
C131 P1 C121 C122 -165.72(12) . . . . no
C131 P1 C121 C126 17.17(15) . . . . no
Cu P1 C131 C132 53.69(13) . . . . no
Cu P1 C131 C136 -119.61(12) . . . . no
C111 P1 C131 C132 -179.85(12) . . . . no
C111 P1 C131 C136 6.84(15) . . . . no
C121 P1 C131 C132 -72.62(14) . . . . no
C121 P1 C131 C136 114.08(13) . . . . no
Cu P2 C211 C212 65.24(13) . . . . no
Cu P2 C211 C216 -107.60(13) . . . . no
C221 P2 C211 C212 -167.78(13) . . . . no
C221 P2 C211 C216 19.37(15) . . . . no
C231 P2 C211 C212 -61.66(14) . . . . no
C231 P2 C211 C216 125.50(13) . . . . no
Cu P2 C221 C222 23.82(14) . . . . no
Cu P2 C221 C226 -156.29(11) . . . . no
C211 P2 C221 C222 -105.09(13) . . . . no
C211 P2 C221 C226 74.80(14) . . . . no
C231 P2 C221 C222 146.71(13) . . . . no
C231 P2 C221 C226 -33.40(15) . . . . no
Cu P2 C231 C232 35.96(13) . . . . no
Cu P2 C231 C236 -147.24(13) . . . . no
C211 P2 C231 C232 165.20(12) . . . . no
C211 P2 C231 C236 -18.00(16) . . . . no
C221 P2 C231 C232 -87.43(13) . . . . no
C221 P2 C231 C236 89.37(15) . . . . no
Cu P3 C311 C312 12.27(14) . . . . no
Cu P3 C311 C316 -161.92(12) . . . . no
C321 P3 C311 C312 139.77(13) . . . . no
C321 P3 C311 C316 -34.42(15) . . . . no
C331 P3 C311 C312 -113.36(13) . . . . no
C331 P3 C311 C316 72.45(15) . . . . no
Cu P3 C321 C322 82.39(14) . . . . no
Cu P3 C321 C326 -93.23(13) . . . . no
C311 P3 C321 C322 -41.26(14) . . . . no
C311 P3 C321 C326 143.12(13) . . . . no
C331 P3 C321 C322 -151.98(13) . . . . no
C331 P3 C321 C326 32.40(15) . . . . no
Cu P3 C331 C332 29.88(12) . . . . no
Cu P3 C331 C336 -151.05(11) . . . . no
C311 P3 C331 C332 154.76(11) . . . . no
C311 P3 C331 C336 -26.17(14) . . . . no
C321 P3 C331 C332 -98.68(12) . . . . no
C321 P3 C331 C336 80.39(14) . . . . no
P2 C211 C212 C213 -171.99(14) . . . . no
C216 C211 C212 C213 1.1(2) . . . . no
P2 C211 C216 C215 171.38(13) . . . . no
C212 C211 C216 C215 -1.5(2) . . . . no
P1 C111 C116 H116 8.5(16) . . . . no
C112 C111 C116 H116 -177.3(16) . . . . no
P1 C111 C112 H112 -6.0(17) . . . . no
C116 C111 C112 H112 179.6(17) . . . . no
C111 C112 C113 H113 -175.6(17) . . . . no
C211 C212 C213 C214 0.3(3) . . . . no
H112 C112 C113 C114 179.7(17) . . . . no
H112 C112 C113 H113 4(2) . . . . no
C112 C113 C114 H114 -177.8(16) . . . . no
C212 C213 C214 C215 -1.3(3) . . . . no
H113 C113 C114 C115 176.6(17) . . . . no
H113 C113 C114 H114 -2(2) . . . . no
C113 C114 C115 H115 178.6(16) . . . . no
H114 C114 C115 H115 -3(2) . . . . no
C213 C214 C215 C216 1.0(3) . . . . no
H114 C114 C115 C116 177.4(16) . . . . no
H115 C115 C116 C111 -179.3(15) . . . . no
C114 C115 C116 H116 178.4(16) . . . . no
C214 C215 C216 C211 0.5(3) . . . . no
H115 C115 C116 H116 -2(2) . . . . no
P2 C221 C222 C223 -179.70(14) . . . . no
C226 C221 C222 C223 0.4(2) . . . . no
C222 C221 C226 C225 -0.7(2) . . . . no
C126 C121 C122 H122 179.4(14) . . . . no
P1 C121 C126 H126 -3.7(16) . . . . no
C122 C121 C126 H126 179.2(15) . . . . no
P1 C121 C122 H122 2.2(14) . . . . no
P2 C221 C226 C225 179.43(12) . . . . no
H122 C122 C123 C124 -178.6(14) . . . . no
C121 C122 C123 H123 -177.9(16) . . . . no
C221 C222 C223 C224 0.3(3) . . . . no
H122 C122 C123 H123 2(2) . . . . no
C222 C223 C224 C225 -0.7(3) . . . . no
C122 C123 C124 H124 -177.7(16) . . . . no
H123 C123 C124 C125 177.8(16) . . . . no
H123 C123 C124 H124 1(2) . . . . no
H124 C124 C125 H125 0(2) . . . . no
H124 C124 C125 C126 176.9(16) . . . . no
C223 C224 C225 C226 0.4(3) . . . . no
C123 C124 C125 H125 -176.2(17) . . . . no
H125 C125 C126 H126 -3(2) . . . . no
C224 C225 C226 C221 0.3(2) . . . . no
C124 C125 C126 H126 -179.3(16) . . . . no
H125 C125 C126 C121 177.0(17) . . . . no
C236 C231 C232 C233 -1.0(2) . . . . no
P2 C231 C236 C235 -175.82(14) . . . . no
C232 C231 C236 C235 0.9(3) . . . . no
C132 C131 C136 H136 176.3(15) . . . . no
P1 C131 C136 H136 -10.4(15) . . . . no
C136 C131 C132 H132 -177.3(15) . . . . no
P2 C231 C232 C233 175.91(12) . . . . no
P1 C131 C132 H132 9.2(15) . . . . no
H132 C132 C133 C134 179.0(16) . . . . no
H132 C132 C133 H133 -2(2) . . . . no
C231 C232 C233 C234 0.6(2) . . . . no
C131 C132 C133 H133 177.7(16) . . . . no
H133 C133 C134 C135 179.8(16) . . . . no
C132 C133 C134 H134 177.2(19) . . . . no
C232 C233 C234 C235 -0.1(3) . . . . no
H133 C133 C134 H134 -2(2) . . . . no
C233 C234 C235 C236 0.0(3) . . . . no
C133 C134 C135 H135 -177.3(17) . . . . no
H134 C134 C135 C136 -176.3(18) . . . . no
H134 C134 C135 H135 4(3) . . . . no
C134 C135 C136 H136 -178.8(15) . . . . no
H135 C135 C136 C131 179.1(16) . . . . no
H135 C135 C136 H136 1(2) . . . . no
C234 C235 C236 C231 -0.4(3) . . . . no
P3 C311 C312 H312 5.2(15) . . . . no
C316 C311 C312 H312 179.7(15) . . . . no
P3 C311 C316 H316 -2.9(16) . . . . no
C312 C311 C316 H316 -177.1(16) . . . . no
C311 C312 C313 H313 -177(2) . . . . no
H312 C312 C313 C314 -178.4(15) . . . . no
H312 C312 C313 H313 4(3) . . . . no
C312 C313 C314 H314 176.2(18) . . . . no
H313 C313 C314 C315 176(2) . . . . no
H313 C313 C314 H314 -7(3) . . . . no
C313 C314 C315 H315 -179.9(18) . . . . no
H314 C314 C315 C316 -176.4(18) . . . . no
H314 C314 C315 H315 3(3) . . . . no
C314 C315 C316 H316 175.8(16) . . . . no
H315 C315 C316 C311 -178.8(18) . . . . no
H315 C315 C316 H316 -3(2) . . . . no
P3 C321 C322 H322 2.4(15) . . . . no
C326 C321 C322 H322 178.0(15) . . . . no
P3 C321 C326 H326 -2.0(16) . . . . no
C322 C321 C326 H326 -177.7(16) . . . . no
C321 C322 C323 H323 -179.8(16) . . . . no
H322 C322 C323 C324 -177.9(16) . . . . no
H322 C322 C323 H323 1(2) . . . . no
C322 C323 C324 H324 177.2(17) . . . . no
H323 C323 C324 C325 -179.2(16) . . . . no
H323 C323 C324 H324 -2(2) . . . . no
C323 C324 C325 H325 178.9(16) . . . . no
H324 C324 C325 C326 -178.3(17) . . . . no
H324 C324 C325 H325 1(2) . . . . no
C324 C325 C326 H326 178.7(16) . . . . no
H325 C325 C326 C321 -178.8(16) . . . . no
H325 C325 C326 H326 -1(2) . . . . no
P3 C331 C332 H332 -3.1(15) . . . . no
C336 C331 C332 H332 177.8(15) . . . . no
P3 C331 C336 H336 3.6(14) . . . . no
C332 C331 C336 H336 -177.4(14) . . . . no
C331 C332 C333 H333 179.6(16) . . . . no
H332 C332 C333 C334 -177.9(16) . . . . no
H332 C332 C333 H333 2(2) . . . . no
C332 C333 C334 H334 179.5(16) . . . . no
H333 C333 C334 C335 -179.4(16) . . . . no
H333 C333 C334 H334 0(2) . . . . no
C333 C334 C335 H335 178.4(17) . . . . no
H334 C334 C335 C336 -179.6(16) . . . . no
H334 C334 C335 H335 -1(2) . . . . no
C334 C335 C336 H336 177.6(14) . . . . no
H335 C335 C336 C331 -178.6(17) . . . . no
H335 C335 C336 H336 -1(2) . . . . no
