#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/86/7008621.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_7008621
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 F5 N2 P3 Si'
_chemical_formula_weight         1055.6
_chemical_name_systematic
;
Tris(triphenylphosphine)(acetonitrile)copper(I) pentafluorosilicate
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                104.136(4)
_cell_angle_beta                 104.592(4)
_cell_angle_gamma                93.839(5)
_cell_formula_units_Z            2
_cell_length_a                   10.485(2)
_cell_length_b                   13.189(2)
_cell_length_c                   19.451(4)
_cell_measurement_reflns_used    7325
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.65
_cell_measurement_theta_min      2.19
_cell_volume                     2500.5(8)
_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  .044
_diffrn_reflns_av_sigmaI/netI    .054
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            51618
_diffrn_reflns_theta_max         32.21
_diffrn_reflns_theta_min         1.12
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .617
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       prism
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .26
_refine_diff_density_max         .788
_refine_diff_density_min         -.469
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     835
_refine_ls_number_reflns         14031
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .06
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .059
_refine_ls_wR_factor_ref         .055
_reflns_d_resolution_high        .667
_reflns_d_resolution_low         18.057
_reflns_Friedel_coverage         0
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              27
_reflns_limit_l_min              -29
_reflns_number_gt                14031
_reflns_number_total             17597
_reflns_threshold_expression     'F > 4.00 sig(F )'
_cod_data_source_file            b505200a.txt
_cod_data_source_block           H450_8
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C58 H51 Cu1 F5 N2 P3 Si1'
_cod_database_code               7008621
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 0.29581(2) 0.14757(1) 0.25449(1) 1.000 0.0153(1) . .
P1 P Uani 0.40152(4) 0.08662(3) 0.35428(2) 1.000 0.0161(1) . .
P2 P Uani 0.26213(4) 0.32205(3) 0.26886(2) 1.000 0.0161(1) . .
P3 P Uani 0.37041(4) 0.08193(3) 0.15293(2) 1.000 0.0158(1) . .
N1 N Uani 0.09829(15) 0.08382(12) 0.23273(8) 1.000 0.0208(4) . .
C11 C Uani -0.00396(18) 0.05535(14) 0.23632(10) 1.000 0.0226(5) . .
C12 C Uani -0.1329(2) 0.0173(2) 0.24230(16) 1.000 0.0350(7) . .
C111 C Uani 0.56170(16) 0.15868(13) 0.41325(9) 1.000 0.0178(4) . .
C112 C Uani 0.58349(18) 0.26720(14) 0.42383(9) 1.000 0.0212(4) . .
C113 C Uani 0.69762(19) 0.32747(15) 0.47425(10) 1.000 0.0251(5) . .
C114 C Uani 0.7918(2) 0.27949(17) 0.51401(11) 1.000 0.0283(5) . .
C115 C Uani 0.77167(19) 0.17127(17) 0.50306(11) 1.000 0.0282(5) . .
C116 C Uani 0.65744(18) 0.11094(15) 0.45314(10) 1.000 0.0233(5) . .
C121 C Uani 0.43620(17) -0.04877(13) 0.32976(9) 1.000 0.0199(4) . .
C122 C Uani 0.5323(2) -0.06934(16) 0.29170(10) 1.000 0.0257(5) . .
C123 C Uani 0.5591(2) -0.17121(18) 0.26815(11) 1.000 0.0335(6) . .
C124 C Uani 0.4889(3) -0.25380(18) 0.28082(13) 1.000 0.0393(6) . .
C125 C Uani 0.3948(2) -0.23437(16) 0.31833(13) 1.000 0.0359(6) . .
C126 C Uani 0.3678(2) -0.13209(15) 0.34334(11) 1.000 0.0267(5) . .
C131 C Uani 0.30489(16) 0.09193(13) 0.42059(9) 1.000 0.0183(4) . .
C132 C Uani 0.17409(18) 0.04169(14) 0.39594(10) 1.000 0.0220(4) . .
C133 C Uani 0.0915(2) 0.05698(16) 0.44227(11) 1.000 0.0272(5) . .
C134 C Uani 0.1395(2) 0.12094(16) 0.51387(11) 1.000 0.0279(5) . .
C135 C Uani 0.2706(2) 0.16752(15) 0.53965(10) 1.000 0.0255(5) . .
C136 C Uani 0.35321(18) 0.15395(14) 0.49343(9) 1.000 0.0211(4) . .
C211 C Uani 0.40732(16) 0.42230(13) 0.30932(9) 1.000 0.0191(4) . .
C212 C Uani 0.50215(18) 0.42678(15) 0.27075(11) 1.000 0.0247(5) . .
C213 C Uani 0.6211(2) 0.49328(16) 0.30318(13) 1.000 0.0301(5) . .
C214 C Uani 0.6476(2) 0.55664(15) 0.37467(13) 1.000 0.0314(5) . .
C215 C Uani 0.5540(2) 0.55454(16) 0.41287(12) 1.000 0.0307(5) . .
C216 C Uani 0.43388(19) 0.48807(14) 0.38050(10) 1.000 0.0245(5) . .
C221 C Uani 0.15119(16) 0.36411(13) 0.32565(9) 1.000 0.0185(4) . .
C222 C Uani 0.1388(2) 0.31117(15) 0.37764(10) 1.000 0.0249(5) . .
C223 C Uani 0.0544(2) 0.34067(17) 0.42142(11) 1.000 0.0302(5) . .
C224 C Uani -0.0183(2) 0.42230(16) 0.41293(11) 1.000 0.0281(5) . .
C225 C Uani -0.00555(18) 0.47584(15) 0.36203(11) 1.000 0.0249(5) . .
C226 C Uani 0.07897(17) 0.44754(14) 0.31852(10) 1.000 0.0222(4) . .
C231 C Uani 0.17813(16) 0.35066(13) 0.18283(9) 1.000 0.0181(4) . .
C232 C Uani 0.08177(17) 0.27229(14) 0.13060(9) 1.000 0.0203(4) . .
C233 C Uani 0.00801(18) 0.29112(15) 0.06614(10) 1.000 0.0244(5) . .
C234 C Uani 0.0309(2) 0.38786(18) 0.05279(11) 1.000 0.0308(6) . .
C235 C Uani 0.1274(2) 0.46580(17) 0.10406(12) 1.000 0.0341(6) . .
C236 C Uani 0.2010(2) 0.44738(15) 0.16882(11) 1.000 0.0272(5) . .
C311 C Uani 0.54096(16) 0.13820(13) 0.16608(9) 1.000 0.0181(4) . .
C312 C Uani 0.61360(17) 0.19628(14) 0.23679(10) 1.000 0.0219(4) . .
C313 C Uani 0.73891(19) 0.25032(16) 0.24936(11) 1.000 0.0282(5) . .
C314 C Uani 0.7933(2) 0.24667(16) 0.19109(13) 1.000 0.0306(5) . .
C315 C Uani 0.7231(2) 0.18790(17) 0.12075(12) 1.000 0.0298(6) . .
C316 C Uani 0.59805(18) 0.13405(15) 0.10827(10) 1.000 0.0232(4) . .
C321 C Uani 0.28500(16) 0.10619(14) 0.06543(9) 1.000 0.0190(4) . .
C322 C Uani 0.31497(19) 0.20145(16) 0.05050(11) 1.000 0.0246(5) . .
C323 C Uani 0.2451(2) 0.22104(18) -0.01447(12) 1.000 0.0308(6) . .
C324 C Uani 0.1427(2) 0.1469(2) -0.06478(12) 1.000 0.0360(6) . .
C325 C Uani 0.1113(2) 0.0537(2) -0.04969(11) 1.000 0.0360(6) . .
C326 C Uani 0.1822(2) 0.03209(16) 0.01474(10) 1.000 0.0267(5) . .
C331 C Uani 0.36419(17) -0.06083(13) 0.12770(9) 1.000 0.0188(4) . .
C332 C Uani 0.26590(18) -0.11886(14) 0.14443(10) 1.000 0.0215(4) . .
C333 C Uani 0.2533(2) -0.22799(15) 0.12577(11) 1.000 0.0263(5) . .
C334 C Uani 0.3387(2) -0.28030(16) 0.09047(12) 1.000 0.0308(6) . .
C335 C Uani 0.4362(2) -0.22308(16) 0.07370(12) 1.000 0.0305(6) . .
C336 C Uani 0.4497(2) -0.11422(15) 0.09222(10) 1.000 0.0247(5) . .
Si Si Uani -0.04556(6) -0.26707(5) 0.25806(3) 1.000 0.0308(2) . .
F1 F Uani 0.03651(14) -0.17299(11) 0.23714(9) 1.000 0.0418(4) . .
F2 F Uani -0.1299(2) -0.36003(18) 0.27644(14) 1.000 0.0844(9) . .
F3 F Uani -0.17607(16) -0.25942(15) 0.19713(10) 1.000 0.0590(6) . .
F4 F Uani 0.0552(2) -0.34348(16) 0.23740(18) 1.000 0.0978(12) . .
F5 F Uani -0.0198(3) -0.1912(2) 0.33791(10) 1.000 0.0932(9) . .
N2 N Uani -0.5295(4) -0.5421(3) 0.0791(2) 1.000 0.0847(14) . .
C21 C Uani -0.4193(4) -0.5295(2) 0.08723(17) 1.000 0.0547(10) . .
C22 C Uani -0.2769(4) -0.5146(4) 0.0965(3) 1.000 0.0727(14) . .
H12A H Uiso -0.135(4) -0.045(3) 0.247(2) 1.000 0.073(11) . .
H12B H Uiso -0.200(3) 0.027(2) 0.2046(18) 1.000 0.052(9) . .
H12C H Uiso -0.143(4) 0.062(4) 0.280(3) 1.000 0.096(15) . .
H112 H Uiso 0.524(2) 0.297(2) 0.4005(13) 1.000 0.027(6) . .
H113 H Uiso 0.708(3) 0.399(2) 0.4784(14) 1.000 0.033(6) . .
H114 H Uiso 0.870(3) 0.317(2) 0.5477(14) 1.000 0.030(6) . .
H115 H Uiso 0.834(3) 0.140(2) 0.5304(15) 1.000 0.038(7) . .
H116 H Uiso 0.646(3) 0.038(2) 0.4463(15) 1.000 0.037(7) . .
H122 H Uiso 0.579(3) -0.011(2) 0.2825(14) 1.000 0.033(6) . .
H123 H Uiso 0.621(3) -0.182(2) 0.2447(15) 1.000 0.034(7) . .
H124 H Uiso 0.508(3) -0.325(2) 0.2604(16) 1.000 0.047(8) . .
H125 H Uiso 0.346(3) -0.291(2) 0.3284(17) 1.000 0.051(8) . .
H126 H Uiso 0.306(2) -0.1193(18) 0.3672(13) 1.000 0.021(5) . .
H132 H Uiso 0.139(2) 0.0003(18) 0.3483(13) 1.000 0.022(5) . .
H133 H Uiso -0.001(3) 0.021(2) 0.4226(15) 1.000 0.037(7) . .
H134 H Uiso 0.083(3) 0.134(2) 0.5460(15) 1.000 0.034(7) . .
H135 H Uiso 0.305(2) 0.209(2) 0.5860(14) 1.000 0.026(6) . .
H136 H Uiso 0.441(2) 0.1859(18) 0.5101(13) 1.000 0.023(6) . .
H212 H Uiso 0.484(2) 0.382(2) 0.2248(14) 1.000 0.026(6) . .
H213 H Uiso 0.685(3) 0.491(2) 0.2765(15) 1.000 0.040(7) . .
H214 H Uiso 0.723(3) 0.598(2) 0.3956(15) 1.000 0.036(7) . .
H215 H Uiso 0.571(3) 0.596(2) 0.4598(18) 1.000 0.052(8) . .
H216 H Uiso 0.370(2) 0.4878(19) 0.4073(13) 1.000 0.027(6) . .
H222 H Uiso 0.186(2) 0.2507(19) 0.3805(13) 1.000 0.024(6) . .
H223 H Uiso 0.045(3) 0.303(2) 0.4529(15) 1.000 0.034(7) . .
H224 H Uiso -0.074(3) 0.439(2) 0.4416(15) 1.000 0.036(7) . .
H225 H Uiso -0.051(3) 0.528(2) 0.3576(16) 1.000 0.047(8) . .
H226 H Uiso 0.086(3) 0.482(2) 0.2843(14) 1.000 0.033(6) . .
H232 H Uiso 0.066(3) 0.205(2) 0.1370(14) 1.000 0.034(7) . .
H233 H Uiso -0.059(2) 0.240(2) 0.0294(13) 1.000 0.027(6) . .
H234 H Uiso -0.015(3) 0.400(2) 0.0084(15) 1.000 0.036(7) . .
H235 H Uiso 0.146(3) 0.534(3) 0.0940(17) 1.000 0.054(9) . .
H236 H Uiso 0.275(3) 0.506(2) 0.2068(14) 1.000 0.035(7) . .
H312 H Uiso 0.577(2) 0.1993(19) 0.2761(14) 1.000 0.027(6) . .
H313 H Uiso 0.784(2) 0.286(2) 0.2944(14) 1.000 0.029(6) . .
H314 H Uiso 0.880(3) 0.282(2) 0.1994(14) 1.000 0.036(7) . .
H315 H Uiso 0.756(3) 0.188(2) 0.0788(15) 1.000 0.040(7) . .
H316 H Uiso 0.553(2) 0.096(2) 0.0623(14) 1.000 0.031(6) . .
H322 H Uiso 0.380(3) 0.253(2) 0.0845(15) 1.000 0.036(7) . .
H323 H Uiso 0.267(2) 0.288(2) -0.0234(14) 1.000 0.030(6) . .
H324 H Uiso 0.090(3) 0.160(2) -0.1099(17) 1.000 0.049(8) . .
H325 H Uiso 0.037(3) 0.003(2) -0.0835(15) 1.000 0.036(7) . .
H326 H Uiso 0.157(3) -0.031(2) 0.0251(14) 1.000 0.032(6) . .
H332 H Uiso 0.208(3) -0.081(2) 0.1681(14) 1.000 0.031(6) . .
H333 H Uiso 0.189(3) -0.261(2) 0.1378(14) 1.000 0.033(7) . .
H334 H Uiso 0.336(2) -0.354(2) 0.0789(14) 1.000 0.031(6) . .
H335 H Uiso 0.498(3) -0.260(2) 0.0523(16) 1.000 0.043(8) . .
H336 H Uiso 0.519(2) -0.0743(19) 0.0835(13) 1.000 0.026(6) . .
H22A H Uiso -0.246(5) -0.577(4) 0.079(3) 1.000 0.122(19) . .
H22B H Uiso -0.240(5) -0.483(4) 0.142(3) 1.000 0.110(18) . .
H22C H Uiso -0.271(5) -0.474(4) 0.058(3) 1.000 0.13(2) . .
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 10 .014 .01 'Int Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 6 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Si ? 0 2 .072 .071 '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 121.66(2) . . . yes
P1 Cu P3 111.57(2) . . . yes
P1 Cu N1 102.43(4) . . . yes
P2 Cu P3 112.35(2) . . . yes
P2 Cu N1 97.40(5) . . . yes
P3 Cu N1 109.20(4) . . . yes
Cu P1 C111 117.71(6) . . . yes
Cu P1 C121 114.71(6) . . . yes
Cu P1 C131 112.41(6) . . . yes
C111 P1 C121 103.04(8) . . . yes
C111 P1 C131 101.66(8) . . . yes
C121 P1 C131 105.78(8) . . . yes
Cu P2 C211 117.69(6) . . . yes
Cu P2 C221 113.97(6) . . . yes
Cu P2 C231 113.54(6) . . . yes
C211 P2 C221 103.59(8) . . . yes
C211 P2 C231 104.59(8) . . . yes
C221 P2 C231 101.69(8) . . . yes
Cu P3 C311 111.97(6) . . . yes
Cu P3 C321 118.41(6) . . . yes
Cu P3 C331 113.90(6) . . . yes
C311 P3 C321 101.80(8) . . . yes
C311 P3 C331 107.20(8) . . . yes
C321 P3 C331 102.22(8) . . . yes
F1 Si F5 88.20(12) . . . yes
F2 Si F3 88.85(11) . . . yes
F2 Si F4 90.73(12) . . . yes
F2 Si F5 92.90(14) . . . yes
F3 Si F4 120.69(14) . . . yes
F3 Si F5 117.28(13) . . . yes
F4 Si F5 121.96(16) . . . yes
F1 Si F4 89.79(11) . . . yes
F1 Si F2 178.30(11) . . . yes
F1 Si F3 89.49(9) . . . yes
Cu N1 C11 165.78(14) . . . yes
N1 C11 C12 178.4(2) . . . yes
P1 C111 C116 122.48(14) . . . yes
P1 C111 C112 118.34(13) . . . yes
C112 C111 C116 118.91(16) . . . no
C11 C12 H12B 110(2) . . . no
C11 C12 H12C 104(3) . . . no
H12A C12 H12C 113(4) . . . no
C11 C12 H12A 111(3) . . . no
H12A C12 H12B 115(3) . . . no
C111 C112 C113 120.70(17) . . . no
H12B C12 H12C 102(4) . . . no
C112 C113 C114 120.00(19) . . . no
C113 C114 C115 119.64(19) . . . no
C114 C115 C116 120.5(2) . . . no
C111 C116 C115 120.22(19) . . . no
P1 C121 C122 117.31(14) . . . yes
P1 C121 C126 123.54(15) . . . yes
C122 C121 C126 119.06(18) . . . no
C121 C122 C123 120.45(19) . . . no
C122 C123 C124 120.1(2) . . . no
C123 C124 C125 119.9(2) . . . no
C124 C125 C126 120.8(2) . . . no
C121 C126 C125 119.72(19) . . . no
C132 C131 C136 118.98(16) . . . no
P1 C131 C136 121.78(14) . . . yes
P1 C131 C132 118.89(13) . . . yes
C131 C132 C133 120.35(17) . . . no
C132 C133 C134 120.14(19) . . . no
C133 C134 C135 119.82(19) . . . no
C134 C135 C136 120.39(17) . . . no
C131 C136 C135 120.23(17) . . . no
P2 C211 C212 119.00(13) . . . yes
C212 C211 C216 118.48(17) . . . no
P2 C211 C216 122.22(14) . . . yes
C211 C212 C213 120.73(19) . . . no
C111 C112 H112 119.2(17) . . . no
C113 C112 H112 120.0(17) . . . no
C212 C213 C214 120.2(2) . . . no
C114 C113 H113 122.8(18) . . . no
C112 C113 H113 117.2(18) . . . no
C113 C114 H114 122.5(17) . . . no
C213 C214 C215 119.7(2) . . . no
C115 C114 H114 117.8(17) . . . no
C214 C215 C216 120.4(2) . . . no
C116 C115 H115 120.3(18) . . . no
C114 C115 H115 119.2(18) . . . no
C111 C116 H116 120.6(18) . . . no
C115 C116 H116 119.2(19) . . . no
C211 C216 C215 120.45(18) . . . no
P2 C221 C222 118.74(14) . . . yes
P2 C221 C226 122.03(13) . . . yes
C222 C221 C226 119.23(17) . . . no
C123 C122 H122 121.2(17) . . . no
C221 C222 C223 120.22(19) . . . no
C121 C122 H122 118.4(17) . . . no
C124 C123 H123 121.3(18) . . . no
C122 C123 H123 118.7(18) . . . no
C222 C223 C224 120.0(2) . . . no
C123 C124 H124 116.8(18) . . . no
C125 C124 H124 123.2(18) . . . no
C223 C224 C225 120.15(19) . . . no
C124 C125 H125 121.0(19) . . . no
C224 C225 C226 120.32(19) . . . no
C126 C125 H125 118.2(19) . . . no
C221 C226 C225 120.10(17) . . . no
C125 C126 H126 121.0(16) . . . no
C121 C126 H126 119.3(16) . . . no
P2 C231 C232 117.69(13) . . . yes
P2 C231 C236 123.14(14) . . . yes
C232 C231 C236 119.09(16) . . . no
C133 C132 H132 118.3(14) . . . no
C231 C232 C233 120.74(17) . . . no
C131 C132 H132 121.3(14) . . . no
C132 C133 H133 118.0(17) . . . no
C134 C133 H133 121.8(17) . . . no
C232 C233 C234 119.79(18) . . . no
C133 C134 H134 121.1(17) . . . no
C135 C134 H134 119.1(18) . . . no
C233 C234 C235 119.82(19) . . . no
C134 C135 H135 122.0(14) . . . no
C234 C235 C236 120.5(2) . . . no
C136 C135 H135 117.6(14) . . . no
C131 C136 H136 118.9(14) . . . no
C231 C236 C235 120.01(19) . . . no
C135 C136 H136 120.9(14) . . . no
P3 C311 C312 117.93(13) . . . yes
P3 C311 C316 123.37(13) . . . yes
C312 C311 C316 118.45(16) . . . no
C213 C212 H212 122.0(15) . . . no
C311 C312 C313 120.93(17) . . . no
C211 C212 H212 117.2(15) . . . no
C214 C213 H213 121.4(17) . . . no
C312 C313 C314 119.86(19) . . . no
C212 C213 H213 118.3(17) . . . no
C213 C214 H214 120.6(19) . . . no
C215 C214 H214 119.8(19) . . . no
C313 C314 C315 119.8(2) . . . no
C216 C215 H215 120(2) . . . no
C214 C215 H215 120(2) . . . no
C314 C315 C316 120.3(2) . . . no
C211 C216 H216 120.0(14) . . . no
C215 C216 H216 119.5(15) . . . no
C311 C316 C315 120.67(17) . . . no
P3 C321 C326 120.22(15) . . . yes
P3 C321 C322 120.72(14) . . . yes
C322 C321 C326 118.91(17) . . . no
C321 C322 C323 120.25(19) . . . no
C223 C222 H222 121.0(14) . . . no
C221 C222 H222 118.7(14) . . . no
C222 C223 H223 118(2) . . . no
C322 C323 C324 120.6(2) . . . no
C224 C223 H223 122(2) . . . no
C225 C224 H224 121.8(18) . . . no
C323 C324 C325 119.4(2) . . . no
C223 C224 H224 118.1(18) . . . no
C226 C225 H225 120(2) . . . no
C224 C225 H225 119(2) . . . no
C324 C325 C326 120.7(2) . . . no
C221 C226 H226 119.6(19) . . . no
C225 C226 H226 120.3(19) . . . no
C321 C326 C325 120.2(2) . . . no
P3 C331 C332 117.04(14) . . . yes
P3 C331 C336 123.98(14) . . . yes
C332 C331 C336 118.97(17) . . . no
C233 C232 H232 117.5(17) . . . no
C331 C332 C333 120.45(18) . . . no
C231 C232 H232 121.7(17) . . . no
C232 C233 H233 123.3(16) . . . no
C234 C233 H233 116.9(16) . . . no
C332 C333 C334 120.14(19) . . . no
C333 C334 C335 119.6(2) . . . no
C233 C234 H234 120.4(17) . . . no
C235 C234 H234 119.7(18) . . . no
C334 C335 C336 120.7(2) . . . no
C234 C235 H235 120.0(18) . . . no
C236 C235 H235 119.4(18) . . . no
C331 C336 C335 120.17(19) . . . no
C231 C236 H236 119.8(15) . . . no
C235 C236 H236 120.2(14) . . . no
C313 C312 H312 119.6(15) . . . no
C311 C312 H312 119.4(15) . . . no
C312 C313 H313 119.9(15) . . . no
C314 C313 H313 120.2(15) . . . no
C313 C314 H314 120.4(16) . . . no
C315 C314 H314 119.7(16) . . . no
C316 C315 H315 118.2(18) . . . no
C314 C315 H315 121.4(18) . . . no
C311 C316 H316 119.6(15) . . . no
C315 C316 H316 119.7(15) . . . no
N2 C21 C22 179.0(4) . . . yes
C323 C322 H322 119.5(17) . . . no
C321 C322 H322 120.2(17) . . . no
C324 C323 H323 120.6(15) . . . no
C322 C323 H323 118.8(15) . . . no
C323 C324 H324 122.0(17) . . . no
C325 C324 H324 118.6(17) . . . no
C326 C325 H325 119.5(17) . . . no
C324 C325 H325 119.7(17) . . . no
C321 C326 H326 120.2(17) . . . no
C325 C326 H326 119.5(17) . . . no
C331 C332 H332 117.6(17) . . . no
C333 C332 H332 121.9(17) . . . no
C332 C333 H333 116.7(19) . . . no
C334 C333 H333 123.2(19) . . . no
C335 C334 H334 117.6(14) . . . no
C333 C334 H334 122.7(14) . . . no
C336 C335 H335 120.6(17) . . . no
C334 C335 H335 118.6(17) . . . no
C331 C336 H336 118.5(15) . . . no
C335 C336 H336 121.3(15) . . . no
C21 C22 H22A 112(3) . . . no
C21 C22 H22B 107(4) . . . no
C21 C22 H22C 102(3) . . . no
H22A C22 H22B 115(5) . . . no
H22A C22 H22C 103(5) . . . no
H22B C22 H22C 118(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 2.3323(6) . . yes
Cu P2 2.3115(7) . . yes
Cu P3 2.3016(6) . . yes
Cu N1 2.0800(17) . . yes
P1 C111 1.8228(18) . . yes
P1 C121 1.8184(19) . . yes
P1 C131 1.8218(18) . . yes
P2 C211 1.8176(18) . . yes
P2 C221 1.8208(18) . . yes
P2 C231 1.8244(18) . . yes
P3 C311 1.8202(18) . . yes
P3 C321 1.8269(18) . . yes
P3 C331 1.8183(18) . . yes
Si F5 1.575(2) . . yes
Si F2 1.625(3) . . yes
Si F3 1.5959(19) . . yes
Si F1 1.6510(17) . . yes
Si F4 1.566(2) . . yes
N1 C11 1.137(3) . . yes
N2 C21 1.121(6) . . yes
C11 C12 1.453(3) . . no
C111 C112 1.390(3) . . no
C111 C116 1.392(3) . . no
C12 H12B 0.92(3) . . no
C112 C113 1.388(3) . . no
C12 H12A 0.85(4) . . no
C12 H12C 0.86(5) . . no
C113 C114 1.383(3) . . no
C114 C115 1.384(3) . . no
C115 C116 1.385(3) . . no
C121 C126 1.387(3) . . no
C121 C122 1.397(3) . . no
C122 C123 1.382(3) . . no
C123 C124 1.380(4) . . no
C124 C125 1.370(4) . . no
C125 C126 1.392(3) . . no
C131 C132 1.393(3) . . no
C131 C136 1.396(2) . . no
C132 C133 1.389(3) . . no
C133 C134 1.386(3) . . no
C134 C135 1.381(3) . . no
C135 C136 1.387(3) . . no
C211 C216 1.391(2) . . no
C211 C212 1.394(3) . . no
C112 H112 0.85(2) . . no
C212 C213 1.382(3) . . no
C213 C214 1.384(3) . . no
C113 H113 0.92(3) . . no
C114 H114 0.93(3) . . no
C214 C215 1.375(3) . . no
C215 C216 1.391(3) . . no
C115 H115 0.92(3) . . no
C116 H116 0.93(3) . . no
C221 C222 1.388(3) . . no
C221 C226 1.392(3) . . no
C122 H122 0.96(3) . . no
C222 C223 1.387(3) . . no
C223 C224 1.379(3) . . no
C123 H123 0.88(3) . . no
C224 C225 1.376(3) . . no
C124 H124 0.98(3) . . no
C225 C226 1.382(3) . . no
C125 H125 0.96(3) . . no
C126 H126 0.89(2) . . no
C231 C232 1.397(2) . . no
C231 C236 1.386(3) . . no
C132 H132 0.92(2) . . no
C232 C233 1.386(3) . . no
C233 C234 1.380(3) . . no
C133 H133 0.99(3) . . no
C134 H134 0.96(3) . . no
C234 C235 1.388(3) . . no
C235 C236 1.388(3) . . no
C135 H135 0.90(3) . . no
C136 H136 0.93(2) . . no
C311 C316 1.393(3) . . no
C311 C312 1.392(2) . . no
C312 C313 1.386(3) . . no
C212 H212 0.91(3) . . no
C213 H213 0.94(3) . . no
C313 C314 1.384(3) . . no
C214 H214 0.87(3) . . no
C314 C315 1.383(3) . . no
C215 H215 0.91(3) . . no
C315 C316 1.383(3) . . no
C216 H216 0.95(2) . . no
C321 C322 1.390(3) . . no
C321 C326 1.393(3) . . no
C322 C323 1.385(3) . . no
C222 H222 0.97(2) . . no
C323 C324 1.389(3) . . no
C223 H223 0.90(3) . . no
C224 H224 0.91(3) . . no
C324 C325 1.370(4) . . no
C225 H225 0.87(3) . . no
C325 C326 1.392(3) . . no
C226 H226 0.91(3) . . no
C331 C332 1.392(3) . . no
C331 C336 1.391(3) . . no
C332 C333 1.384(3) . . no
C232 H232 0.94(3) . . no
C333 C334 1.382(3) . . no
C233 H233 0.95(2) . . no
C234 H234 0.93(3) . . no
C334 C335 1.381(3) . . no
C235 H235 0.98(4) . . no
C335 C336 1.380(3) . . no
C236 H236 1.05(3) . . no
C312 H312 0.93(2) . . no
C313 H313 0.88(3) . . no
C314 H314 0.95(3) . . no
C315 H315 0.96(3) . . no
C316 H316 0.90(3) . . no
C21 C22 1.452(6) . . no
C322 H322 0.92(3) . . no
C323 H323 0.96(3) . . no
C324 H324 0.97(3) . . no
C325 H325 0.97(3) . . no
C326 H326 0.94(3) . . no
C332 H332 0.95(3) . . no
C333 H333 0.89(3) . . no
C334 H334 0.94(3) . . no
C335 H335 0.95(3) . . no
C336 H336 0.94(2) . . no
C22 H22A 0.92(5) . . no
C22 H22B 0.86(6) . . no
C22 H22C 1.03(6) . . 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 3.30(2) . . no
Cu H132 3.55(2) . . no
Cu H222 3.03(2) . . no
Cu H232 3.15(3) . . no
Cu H312 2.88(2) . . no
Cu H332 3.02(3) . . no
P1 H312 3.17(2) . . no
Si C12 3.985(3) . . no
Si H12A 3.17(4) . . no
Si H22B 3.34(5) . . no
Si H324 3.45(3) . 2_555 no
F1 C12 3.167(3) . . no
F1 C11 3.073(3) . . no
F2 C225 3.194(3) . 1_545 no
F2 C213 3.366(3) . 1_445 no
F3 C324 3.347(3) . 2_555 no
F5 C132 3.340(3) . . no
F5 C133 3.354(3) . . no
F1 H324 2.55(3) . 2_555 no
F1 H132 2.67(2) . . no
F1 H332 2.87(3) . . no
F1 H12A 2.56(4) . . no
F2 H22B 2.64(5) . . no
F2 H213 2.67(3) . 1_445 no
F2 H225 2.45(3) . 1_545 no
F3 H22B 2.85(5) . . no
F3 H123 2.69(3) . 1_455 no
F3 H324 2.67(3) . 2_555 no
F3 H12A 2.72(4) . . no
F4 H226 2.69(3) . 1_545 no
F5 H115 2.70(3) . 2_656 no
F5 H132 2.87(2) . . no
F5 H133 2.85(3) . . no
F5 H134 2.47(3) . 2_556 no
N1 C132 3.266(2) . . no
N1 H325 2.80(3) . 2_555 no
N1 H132 2.69(2) . . no
N1 H232 2.71(3) . . no
N1 H332 2.71(3) . . no
N2 H323 2.93(3) . 1_445 no
N2 H334 2.93(3) . 1_455 no
N2 H322 2.84(3) . 1_445 no
C11 C314 3.538(3) . 1_455 no
C11 F1 3.073(3) . . no
C11 C132 3.249(3) . . no
C11 C325 3.419(3) . 2_555 no
C12 C324 3.572(4) . 2_555 no
C12 Si 3.985(3) . . no
C12 C313 3.422(3) . 1_455 no
C12 C314 3.484(4) . 1_455 no
C12 F1 3.167(3) . . no
C11 H325 2.81(3) . 2_555 no
C11 H132 2.61(2) . . no
C112 C136 3.471(3) . . no
C112 C216 3.578(3) . . no
C116 C122 3.331(3) . . no
C116 C136 3.521(3) . . no
C121 C332 3.456(3) . . no
C122 C332 3.353(3) . . no
C122 C116 3.331(3) . . no
C122 C331 3.266(3) . . no
C123 C335 3.549(3) . . no
C123 C334 3.529(3) . . no
C123 C333 3.564(3) . . no
C124 C333 3.489(3) . . no
C124 C334 3.559(3) . . no
C126 C132 3.309(3) . . no
C132 C126 3.309(3) . . no
C132 C11 3.249(3) . . no
C132 F5 3.340(3) . . no
C132 N1 3.266(2) . . no
C133 F5 3.354(3) . . no
C135 C214 3.557(3) . 2_666 no
C136 C112 3.471(3) . . no
C136 C116 3.521(3) . . no
C111 H122 3.00(3) . . no
C111 H136 2.49(2) . . no
C111 H312 2.89(3) . . no
C212 C313 3.546(3) . . no
C112 H136 2.85(2) . . no
C212 C312 3.306(3) . . no
C212 C236 3.346(3) . . no
C112 H312 2.77(3) . . no
C113 H224 3.01(3) . 1_655 no
C213 C313 3.526(3) . . no
C213 F2 3.366(3) . 1_665 no
C214 C135 3.557(3) . 2_666 no
C115 H126 3.05(2) . 2_656 no
C216 C226 3.570(3) . . no
C216 C112 3.578(3) . . no
C116 H136 2.90(2) . . no
C121 H116 2.68(3) . . no
C122 H116 2.89(3) . . no
C123 H135 3.01(3) . 2_656 no
C224 C224 3.416(3) . 2_566 no
C124 H135 2.83(2) . 2_656 no
C225 F2 3.194(3) . 1_565 no
C226 C236 3.463(3) . . no
C126 H132 3.07(2) . . no
C226 C216 3.570(3) . . no
C231 C322 3.510(3) . . no
C131 H126 2.73(2) . . no
C131 H222 2.68(3) . . no
C132 H126 2.63(2) . . no
C232 C314 3.535(3) . 1_455 no
C232 C321 3.402(3) . . no
C132 H222 2.84(3) . . no
C132 H115 3.08(3) . 2_656 no
C232 C322 3.285(3) . . no
C133 H115 2.89(3) . 2_656 no
C233 C323 3.325(3) . . no
C233 C324 3.450(3) . . no
C233 C322 3.560(3) . . no
C234 C323 3.512(3) . . no
C134 H133 2.97(3) . 2_556 no
C134 H223 3.04(3) . . no
C135 H214 3.03(3) . 2_666 no
C135 H116 2.96(3) . 2_656 no
C236 C212 3.346(3) . . no
C236 C226 3.463(3) . . no
C136 H116 3.04(3) . 2_656 no
C136 H222 3.04(2) . . no
C211 H112 2.83(3) . . no
C211 H236 2.65(3) . . no
C212 H236 2.79(3) . . no
C312 C212 3.306(3) . . no
C313 C213 3.526(3) . . no
C213 H124 2.95(3) . 1_565 no
C313 C212 3.546(3) . . no
C313 C12 3.422(3) . 1_655 no
C214 H135 2.97(3) . 2_666 no
C314 C232 3.535(3) . 1_655 no
C314 C11 3.538(3) . 1_655 no
C314 C12 3.484(4) . 1_655 no
C215 H113 3.02(3) . . no
C316 C336 3.437(3) . . no
C316 C322 3.166(3) . . no
C216 H112 2.83(3) . . no
C221 H216 2.62(2) . . no
C321 C232 3.402(3) . . no
C322 C233 3.560(3) . . no
C322 C316 3.166(3) . . no
C322 C232 3.285(3) . . no
C222 H216 3.09(2) . . no
C322 C231 3.510(3) . . no
C323 C234 3.512(3) . . no
C323 C233 3.325(3) . . no
C324 F3 3.347(3) . 2_555 no
C224 H224 2.85(3) . 2_566 no
C224 H313 2.81(2) . 1_455 no
C324 C233 3.450(3) . . no
C324 C12 3.572(4) . 2_555 no
C225 H114 2.91(3) . 2_666 no
C325 C326 3.489(3) . 2_555 no
C225 H313 3.01(3) . 1_455 no
C325 C11 3.419(3) . 2_555 no
C226 H216 3.04(2) . . no
C326 C332 3.559(3) . . no
C226 H314 3.00(3) . 1_455 no
C326 C325 3.489(3) . 2_555 no
C231 H226 2.71(3) . . no
C231 H212 3.08(2) . . no
C331 C122 3.266(3) . . no
C332 C326 3.559(3) . . no
C332 C121 3.456(3) . . no
C232 H314 2.77(3) . 1_455 no
C332 C122 3.353(3) . . no
C333 C123 3.564(3) . . no
C333 C124 3.489(3) . . no
C233 H315 2.98(3) . 1_455 no
C334 C123 3.529(3) . . no
C334 C124 3.559(3) . . no
C335 C123 3.549(3) . . no
C336 C316 3.437(3) . . no
C236 H226 2.77(3) . . no
C311 H336 2.83(3) . . no
C311 H322 2.80(3) . . no
C312 H212 2.91(3) . . no
C313 H12C 2.97(5) . 1_655 no
C313 H12B 3.02(3) . 1_655 no
C314 H12B 2.98(3) . 1_655 no
C315 H12B 3.01(3) . 1_655 no
C316 H336 2.71(3) . . no
C316 H322 2.86(3) . . no
C321 H316 2.84(2) . . no
C322 H316 2.92(2) . . no
C323 H335 3.01(3) . 2_655 no
C325 H326 2.98(3) . 2_555 no
C326 H325 3.00(3) . 2_555 no
C331 H326 2.68(3) . . no
C332 H326 2.86(3) . . no
C334 H235 3.09(4) . 1_545 no
C336 H316 3.07(3) . 2_655 no
H12A F3 2.72(4) . . no
H12A F1 2.56(4) . . no
H12A Si 3.17(4) . . no
H12B C313 3.02(3) . 1_455 no
H12B C314 2.98(3) . 1_455 no
H12B C315 3.01(3) . 1_455 no
H12C C313 2.97(5) . 1_455 no
H22B Si 3.34(5) . . no
H22B F2 2.64(5) . . no
H22B F3 2.85(5) . . no
H112 Cu 3.30(2) . . no
H112 C211 2.83(3) . . no
H112 C216 2.83(3) . . no
H113 C215 3.02(3) . . no
H114 C225 2.91(3) . 2_666 no
H115 H134 2.56(5) . 1_655 no
H115 F5 2.70(3) . 2_656 no
H115 C132 3.08(3) . 2_656 no
H115 C133 2.89(3) . 2_656 no
H116 C121 2.68(3) . . no
H116 C122 2.89(3) . . no
H116 C135 2.96(3) . 2_656 no
H116 C136 3.04(3) . 2_656 no
H122 C111 3.00(3) . . no
H123 F3 2.69(3) . 1_655 no
H124 C213 2.95(3) . 1_545 no
H126 H132 2.45(3) . . no
H126 C115 3.05(2) . 2_656 no
H126 C132 2.63(2) . . no
H126 C131 2.73(2) . . no
H132 Cu 3.55(2) . . no
H132 N1 2.69(2) . . no
H132 F1 2.67(2) . . no
H132 F5 2.87(2) . . no
H132 H126 2.45(3) . . no
H132 C11 2.61(2) . . no
H132 C126 3.07(2) . . no
H133 F5 2.85(3) . . no
H133 C134 2.97(3) . 2_556 no
H133 H134 2.44(4) . 2_556 no
H134 H115 2.56(5) . 1_455 no
H134 H133 2.44(4) . 2_556 no
H134 F5 2.47(3) . 2_556 no
H135 C124 2.83(2) . 2_656 no
H135 C214 2.97(3) . 2_666 no
H135 C123 3.01(3) . 2_656 no
H135 H214 2.53(4) . 2_666 no
H136 C112 2.85(2) . . no
H136 C111 2.49(2) . . no
H136 C116 2.90(2) . . no
H212 C312 2.91(3) . . no
H212 C231 3.08(2) . . no
H213 F2 2.67(3) . 1_665 no
H214 C135 3.03(3) . 2_666 no
H214 H135 2.53(4) . 2_666 no
H216 C221 2.62(2) . . no
H216 C226 3.04(2) . . no
H216 C222 3.09(2) . . no
H222 C131 2.68(3) . . no
H222 C132 2.84(3) . . no
H222 C136 3.04(2) . . no
H222 Cu 3.03(2) . . no
H223 C134 3.04(3) . . no
H224 C113 3.01(3) . 1_455 no
H224 C224 2.85(3) . 2_566 no
H224 H224 2.50(4) . 2_566 no
H225 F2 2.45(3) . 1_565 no
H226 F4 2.69(3) . 1_565 no
H226 C231 2.71(3) . . no
H226 C236 2.77(3) . . no
H232 Cu 3.15(3) . . no
H232 N1 2.71(3) . . no
H233 H315 2.50(4) . 1_455 no
H234 H235 2.50(4) . 2_565 no
H235 H333 2.60(5) . 1_565 no
H235 H334 2.52(4) . 1_565 no
H235 C334 3.09(4) . 1_565 no
H235 H234 2.50(4) . 2_565 no
H236 C211 2.65(3) . . no
H236 C212 2.79(3) . . no
H312 P1 3.17(2) . . no
H312 C111 2.89(3) . . no
H312 C112 2.77(3) . . no
H312 Cu 2.88(2) . . no
H313 C225 3.01(3) . 1_655 no
H313 C224 2.81(2) . 1_655 no
H314 C226 3.00(3) . 1_655 no
H314 C232 2.77(3) . 1_655 no
H315 C233 2.98(3) . 1_655 no
H315 H233 2.50(4) . 1_655 no
H316 H336 2.40(4) . . no
H316 C336 3.07(3) . 2_655 no
H316 C322 2.92(2) . . no
H316 C321 2.84(2) . . no
H322 C316 2.86(3) . . no
H322 N2 2.84(3) . 1_665 no
H322 C311 2.80(3) . . no
H323 N2 2.93(3) . 1_665 no
H324 F1 2.55(3) . 2_555 no
H324 F3 2.67(3) . 2_555 no
H324 Si 3.45(3) . 2_555 no
H325 C326 3.00(3) . 2_555 no
H325 N1 2.80(3) . 2_555 no
H325 C11 2.81(3) . 2_555 no
H325 H326 2.57(4) . 2_555 no
H326 C325 2.98(3) . 2_555 no
H326 H325 2.57(4) . 2_555 no
H326 C332 2.86(3) . . no
H326 C331 2.68(3) . . no
H332 N1 2.71(3) . . no
H332 Cu 3.02(3) . . no
H332 F1 2.87(3) . . no
H333 H235 2.60(5) . 1_545 no
H334 H235 2.52(4) . 1_545 no
H334 N2 2.93(3) . 1_655 no
H335 C323 3.01(3) . 2_655 no
H336 H316 2.40(4) . . no
H336 C311 2.83(3) . . no
H336 C316 2.71(3) . . 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
C134 H134 F5 0.96(3) 2.47(3) 3.379(3) 159(2) 2_556 yes
C225 H225 F2 0.87(3) 2.45(3) 3.194(3) 144(3) 1_565 yes
C324 H324 F1 0.97(3) 2.55(3) 3.516(3) 172(2) 2_555 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 -51.40(7) . . . . no
P2 Cu P1 C121 -172.89(7) . . . . no
P2 Cu P1 C131 66.22(7) . . . . no
P3 Cu P1 C111 85.01(7) . . . . no
P3 Cu P1 C121 -36.48(7) . . . . no
P3 Cu P1 C131 -157.38(6) . . . . no
N1 Cu P1 C111 -158.30(8) . . . . no
N1 Cu P1 C121 80.21(8) . . . . no
N1 Cu P1 C131 -40.69(8) . . . . no
P1 Cu P2 C211 57.15(7) . . . . no
P1 Cu P2 C221 -64.44(6) . . . . no
P1 Cu P2 C231 179.74(6) . . . . no
P3 Cu P2 C211 -78.95(6) . . . . no
P3 Cu P2 C221 159.46(6) . . . . no
P3 Cu P2 C231 43.64(7) . . . . no
N1 Cu P2 C211 166.72(7) . . . . no
N1 Cu P2 C221 45.13(7) . . . . no
N1 Cu P2 C231 -70.68(8) . . . . no
P1 Cu P3 C311 -69.88(6) . . . . no
P1 Cu P3 C321 172.16(7) . . . . no
P1 Cu P3 C331 51.97(7) . . . . no
P2 Cu P3 C311 70.73(6) . . . . no
P2 Cu P3 C321 -47.23(7) . . . . no
P2 Cu P3 C331 -167.43(6) . . . . no
N1 Cu P3 C311 177.62(8) . . . . no
N1 Cu P3 C321 59.66(8) . . . . no
N1 Cu P3 C331 -60.53(8) . . . . no
Cu P1 C111 C112 33.15(16) . . . . no
Cu P1 C111 C116 -152.91(13) . . . . no
C121 P1 C111 C112 160.48(14) . . . . no
C121 P1 C111 C116 -25.58(17) . . . . no
C131 P1 C111 C112 -90.08(15) . . . . no
C131 P1 C111 C116 83.86(16) . . . . no
Cu P1 C121 C122 68.70(15) . . . . no
Cu P1 C121 C126 -107.75(15) . . . . no
C111 P1 C121 C122 -60.50(15) . . . . no
C111 P1 C121 C126 123.05(16) . . . . no
C131 P1 C121 C122 -166.82(14) . . . . no
C131 P1 C121 C126 16.73(18) . . . . no
Cu P1 C131 C132 54.79(16) . . . . no
Cu P1 C131 C136 -118.31(14) . . . . no
C111 P1 C131 C132 -178.44(15) . . . . no
C111 P1 C131 C136 8.46(17) . . . . no
C121 P1 C131 C132 -71.11(16) . . . . no
C121 P1 C131 C136 115.79(16) . . . . no
Cu P2 C211 C212 65.84(16) . . . . no
Cu P2 C211 C216 -107.71(15) . . . . no
C221 P2 C211 C212 -167.37(15) . . . . no
C221 P2 C211 C216 19.08(17) . . . . no
C231 P2 C211 C212 -61.22(16) . . . . no
C231 P2 C211 C216 125.24(16) . . . . no
Cu P2 C221 C222 25.33(16) . . . . no
Cu P2 C221 C226 -154.78(13) . . . . no
C211 P2 C221 C222 -103.77(15) . . . . no
C211 P2 C221 C226 76.13(16) . . . . no
C231 P2 C221 C222 147.89(15) . . . . no
C231 P2 C221 C226 -32.21(17) . . . . no
Cu P2 C231 C232 34.84(16) . . . . no
Cu P2 C231 C236 -148.35(15) . . . . no
C211 P2 C231 C232 164.41(14) . . . . no
C211 P2 C231 C236 -18.78(18) . . . . no
C221 P2 C231 C232 -88.03(15) . . . . no
C221 P2 C231 C236 88.79(17) . . . . no
Cu P3 C311 C312 11.40(16) . . . . no
Cu P3 C311 C316 -162.72(14) . . . . no
C321 P3 C311 C312 138.87(15) . . . . no
C321 P3 C311 C316 -35.25(18) . . . . no
C331 P3 C311 C312 -114.20(15) . . . . no
C331 P3 C311 C316 71.68(17) . . . . no
Cu P3 C321 C322 82.04(16) . . . . no
Cu P3 C321 C326 -93.51(16) . . . . no
C311 P3 C321 C322 -41.16(17) . . . . no
C311 P3 C321 C326 143.29(16) . . . . no
C331 P3 C321 C322 -151.92(16) . . . . no
C331 P3 C321 C326 32.53(17) . . . . no
Cu P3 C331 C332 29.39(15) . . . . no
Cu P3 C331 C336 -151.58(14) . . . . no
C311 P3 C331 C332 153.84(14) . . . . no
C311 P3 C331 C336 -27.14(17) . . . . no
C321 P3 C331 C332 -99.54(15) . . . . no
C321 P3 C331 C336 79.49(17) . . . . no
P2 C211 C212 C213 -172.30(16) . . . . no
C216 C211 C212 C213 1.5(3) . . . . no
P2 C211 C216 C215 171.87(15) . . . . no
C212 C211 C216 C215 -1.7(3) . . . . no
P1 C111 C116 H116 7(2) . . . . no
C112 C111 C116 H116 -179(2) . . . . no
P1 C111 C112 H112 -4.0(18) . . . . no
C116 C111 C112 H112 -178.1(18) . . . . no
C111 C112 C113 H113 179(2) . . . . no
C211 C212 C213 C214 -0.1(3) . . . . no
H112 C112 C113 C114 177.7(18) . . . . no
H112 C112 C113 H113 -4(3) . . . . no
C112 C113 C114 H114 179(2) . . . . no
C212 C213 C214 C215 -1.2(3) . . . . no
H113 C113 C114 C115 -178(2) . . . . no
H113 C113 C114 H114 1(3) . . . . no
C113 C114 C115 H115 -179(2) . . . . no
H114 C114 C115 H115 2(3) . . . . no
C213 C214 C215 C216 0.9(3) . . . . no
H114 C114 C115 C116 -180(2) . . . . no
H115 C115 C116 C111 178(2) . . . . no
C114 C115 C116 H116 180(2) . . . . no
C214 C215 C216 C211 0.5(3) . . . . no
H115 C115 C116 H116 -2(3) . . . . no
P2 C221 C222 C223 -179.52(15) . . . . no
C226 C221 C222 C223 0.6(3) . . . . no
C222 C221 C226 C225 -1.0(3) . . . . no
C126 C121 C122 H122 179.9(18) . . . . no
P1 C121 C126 H126 -3.0(17) . . . . no
C122 C121 C126 H126 -179.4(17) . . . . no
P1 C121 C122 H122 3.3(19) . . . . no
P2 C221 C226 C225 179.06(14) . . . . no
H122 C122 C123 C124 -178.8(19) . . . . no
C121 C122 C123 H123 -179(2) . . . . no
C221 C222 C223 C224 0.5(3) . . . . no
H122 C122 C123 H123 1(3) . . . . no
C222 C223 C224 C225 -1.2(3) . . . . no
C122 C123 C124 H124 176(2) . . . . no
H123 C123 C124 C125 179(2) . . . . no
H123 C123 C124 H124 -3(3) . . . . no
H124 C124 C125 H125 3(3) . . . . no
H124 C124 C125 C126 -177(2) . . . . no
C223 C224 C225 C226 0.7(3) . . . . no
C123 C124 C125 H125 -179(2) . . . . no
H125 C125 C126 H126 -1(3) . . . . no
C224 C225 C226 C221 0.4(3) . . . . no
C124 C125 C126 H126 179.2(17) . . . . no
H125 C125 C126 C121 -180(2) . . . . no
C236 C231 C232 C233 -1.2(3) . . . . no
P2 C231 C236 C235 -175.92(16) . . . . no
C232 C231 C236 C235 0.8(3) . . . . no
C132 C131 C136 H136 178.4(17) . . . . no
P1 C131 C136 H136 -8.5(17) . . . . no
C136 C131 C132 H132 179.9(18) . . . . no
P2 C231 C232 C233 175.79(14) . . . . no
P1 C131 C132 H132 6.6(18) . . . . no
H132 C132 C133 C134 -178.4(18) . . . . no
H132 C132 C133 H133 2(3) . . . . no
C231 C232 C233 C234 0.8(3) . . . . no
C131 C132 C133 H133 179.0(19) . . . . no
H133 C133 C134 C135 178.3(19) . . . . no
C132 C133 C134 H134 178(2) . . . . no
C232 C233 C234 C235 -0.2(3) . . . . no
H133 C133 C134 H134 -2(3) . . . . no
C233 C234 C235 C236 -0.1(3) . . . . no
C133 C134 C135 H135 -179(2) . . . . no
H134 C134 C135 C136 -177.1(19) . . . . no
H134 C134 C135 H135 1(3) . . . . no
C134 C135 C136 H136 179.0(17) . . . . no
H135 C135 C136 C131 -179.0(19) . . . . no
H135 C135 C136 H136 1(3) . . . . no
C234 C235 C236 C231 -0.2(3) . . . . no
P3 C311 C312 H312 6.1(18) . . . . no
C316 C311 C312 H312 -179.5(18) . . . . no
P3 C311 C316 H316 -7(2) . . . . no
C312 C311 C316 H316 179(2) . . . . no
C311 C312 C313 H313 -179(2) . . . . no
H312 C312 C313 C314 -179.6(18) . . . . no
H312 C312 C313 H313 1(3) . . . . no
C312 C313 C314 H314 -178(2) . . . . no
H313 C313 C314 C315 178(2) . . . . no
H313 C313 C314 H314 1(3) . . . . no
C313 C314 C315 H315 176(2) . . . . no
H314 C314 C315 C316 178.5(19) . . . . no
H314 C314 C315 H315 -7(3) . . . . no
C314 C315 C316 H316 180.0(19) . . . . no
H315 C315 C316 C311 -174.8(19) . . . . no
H315 C315 C316 H316 5(3) . . . . no
P3 C321 C322 H322 1(2) . . . . no
C326 C321 C322 H322 177(2) . . . . no
P3 C321 C326 H326 -1(2) . . . . no
C322 C321 C326 H326 -176(2) . . . . no
C321 C322 C323 H323 179.3(16) . . . . no
H322 C322 C323 C324 -177(2) . . . . no
H322 C322 C323 H323 1(3) . . . . no
C322 C323 C324 H324 178(2) . . . . no
H323 C323 C324 C325 -178.2(16) . . . . no
H323 C323 C324 H324 0(3) . . . . no
C323 C324 C325 H325 177(2) . . . . no
H324 C324 C325 C326 -179(2) . . . . no
H324 C324 C325 H325 -1(3) . . . . no
C324 C325 C326 H326 177(2) . . . . no
H325 C325 C326 C321 -177(2) . . . . no
H325 C325 C326 H326 -1(3) . . . . no
P3 C331 C332 H332 -0.2(18) . . . . no
C336 C331 C332 H332 -179.3(18) . . . . no
P3 C331 C336 H336 4.4(16) . . . . no
C332 C331 C336 H336 -176.6(16) . . . . no
C331 C332 C333 H333 179.9(19) . . . . no
H332 C332 C333 C334 179.2(19) . . . . no
H332 C332 C333 H333 -1(3) . . . . no
C332 C333 C334 H334 177.0(18) . . . . no
H333 C333 C334 C335 -180(2) . . . . no
H333 C333 C334 H334 -3(3) . . . . no
C333 C334 C335 H335 176(2) . . . . no
H334 C334 C335 C336 -177.0(17) . . . . no
H334 C334 C335 H335 -2(3) . . . . no
C334 C335 C336 H336 176.4(17) . . . . no
H335 C335 C336 C331 -176(2) . . . . no
H335 C335 C336 H336 1(3) . . . . no
