#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/48/2224836.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2224836
loop_
_publ_author_name
'Hueso-Ureña, Francisco'
'Illán-Cabeza, Nuria A.'
'Jiménez-Pulido, Sonia B.'
'Moreno-Carretero, Miguel N.'
_publ_section_title
;(6-Acetyl-1,3,7-trimethyllumazine-κ³O⁴,N⁵,O⁶)bis(triphenylphosphine-κP)copper(I)
 hexafluoridophosphate
;
_journal_coeditor_code           BG2316
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m145
_journal_page_last               m146
_journal_paper_doi               10.1107/S1600536810000735
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C11 H12 N4 O3) (C18 H15 P)2] P F6'
_chemical_formula_moiety         'C47 H42 Cu N4 O3 P2 +, F6 P -'
_chemical_formula_sum            'C47 H42 Cu F6 N4 O3 P3'
_chemical_formula_weight         981.3
_chemical_name_systematic
;
(6-Acetyl-1,3,7-trimethyllumazine-
κ³O⁴,N⁵,O⁶)bis(triphenylphosphine-
κP)copper(I) hexafluorophosphate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.666(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2627(13)
_cell_length_b                   26.890(3)
_cell_length_c                   15.5387(15)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      1.51
_cell_volume                     4283.5(8)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'Mercury (Macrae et al.,  2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32442
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.9088
_exptl_absorpt_correction_T_min  0.8396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.453
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         9626
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0499P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                6616
_reflns_number_total             9626
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bg2316.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2224836
_cod_database_fobs_code          2224836
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.22607(4) 0.126244(17) 0.60587(3) 0.02174(14) Uani d . 1 . .
N N1 0.2716(3) -0.06843(13) 0.5940(2) 0.0202(8) Uani d . 1 . .
C C1 0.3402(5) -0.11563(17) 0.5769(3) 0.0339(13) Uani d . 1 . .
C C2 0.1484(4) -0.07141(17) 0.6241(3) 0.0238(10) Uani d . 1 . .
O O2 0.0929(3) -0.11007(12) 0.6336(2) 0.0290(8) Uani d . 1 . .
N N3 0.0876(3) -0.02665(13) 0.6427(2) 0.0207(8) Uani d . 1 . .
C C3 -0.0435(4) -0.03073(18) 0.6760(3) 0.0285(11) Uani d . 1 . .
C C4 0.1403(4) 0.01970(16) 0.6319(3) 0.0199(10) Uani d . 1 . .
O O4 0.0815(3) 0.05801(11) 0.6478(2) 0.0250(7) Uani d . 1 . .
C C4A 0.2728(4) 0.01959(16) 0.6034(3) 0.0170(9) Uani d . 1 . .
N N5 0.3348(3) 0.06312(13) 0.6001(2) 0.0203(8) Uani d . 1 . .
C C6 0.4595(4) 0.06272(16) 0.5819(3) 0.0193(9) Uani d . 1 . .
C C61 0.5246(4) 0.11170(17) 0.5938(3) 0.0230(10) Uani d . 1 . .
O O61 0.4605(3) 0.14889(11) 0.5807(2) 0.0284(7) Uani d . 1 . .
C C62 0.6600(4) 0.11408(18) 0.6316(3) 0.0355(12) Uani d . 1 . .
C C7 0.5198(4) 0.01815(17) 0.5577(3) 0.0230(10) Uani d . 1 . .
C C71 0.6574(4) 0.01566(18) 0.5317(3) 0.0330(12) Uani d . 1 . .
N N8 0.4553(4) -0.02503(14) 0.5563(2) 0.0238(9) Uani d . 1 . .
C C8A 0.3351(4) -0.02434(16) 0.5839(3) 0.0202(10) Uani d . 1 . .
P P1 0.11399(10) 0.13528(4) 0.47983(7) 0.0193(2) Uani d . 1 . .
C C1P 0.0969(4) 0.07510(15) 0.4299(3) 0.0192(9) Uani d . 1 . .
C C2P -0.0028(4) 0.04297(16) 0.4482(3) 0.0256(11) Uani d . 1 . .
C C3P -0.0016(5) -0.00556(17) 0.4194(3) 0.0316(12) Uani d . 1 . .
C C4P 0.0995(5) -0.02251(17) 0.3736(3) 0.0298(11) Uani d . 1 . .
C C5P 0.2003(4) 0.00815(17) 0.3557(3) 0.0271(11) Uani d . 1 . .
C C6P 0.1985(4) 0.05694(16) 0.3826(3) 0.0243(10) Uani d . 1 . .
C C1Q 0.1852(4) 0.17328(15) 0.3980(3) 0.0205(10) Uani d . 1 . .
C C2Q 0.2899(4) 0.20335(16) 0.4201(3) 0.0237(10) Uani d . 1 . .
C C3Q 0.3385(4) 0.23579(18) 0.3614(3) 0.0300(11) Uani d . 1 . .
C C4Q 0.2840(4) 0.23803(17) 0.2787(3) 0.0289(11) Uani d . 1 . .
C C5Q 0.1812(4) 0.20761(17) 0.2558(3) 0.0274(11) Uani d . 1 . .
C C6Q 0.1318(4) 0.17536(16) 0.3149(3) 0.0231(10) Uani d . 1 . .
C C1R -0.0479(4) 0.16222(16) 0.4829(3) 0.0191(9) Uani d . 1 . .
C C2R -0.1535(4) 0.14940(18) 0.4283(3) 0.0264(11) Uani d . 1 . .
C C3R -0.2694(4) 0.17489(18) 0.4320(3) 0.0315(12) Uani d . 1 . .
C C4R -0.2812(5) 0.21349(17) 0.4890(3) 0.0326(12) Uani d . 1 . .
C C5R -0.1797(4) 0.22681(17) 0.5421(3) 0.0278(11) Uani d . 1 . .
C C6R -0.0628(4) 0.20129(16) 0.5402(3) 0.0256(10) Uani d . 1 . .
P P2 0.23582(10) 0.17405(4) 0.72188(7) 0.0191(2) Uani d . 1 . .
C C1S 0.2300(4) 0.24038(15) 0.6999(3) 0.0205(9) Uani d . 1 . .
C C2S 0.3286(5) 0.26168(17) 0.6541(3) 0.0287(11) Uani d . 1 . .
C C3S 0.3284(5) 0.31132(18) 0.6367(3) 0.0357(12) Uani d . 1 . .
C C4S 0.2258(5) 0.34057(17) 0.6621(3) 0.0365(12) Uani d . 1 . .
C C5S 0.1278(5) 0.31999(17) 0.7051(3) 0.0317(12) Uani d . 1 . .
C C6S 0.1294(4) 0.27024(17) 0.7250(3) 0.0267(11) Uani d . 1 . .
C C1T 0.1076(4) 0.16277(15) 0.7964(3) 0.0195(9) Uani d . 1 . .
C C2T -0.0107(4) 0.14380(16) 0.7660(3) 0.0228(10) Uani d . 1 . .
C C3T -0.1053(4) 0.13098(17) 0.8232(3) 0.0260(10) Uani d . 1 . .
C C4T -0.0799(4) 0.13703(17) 0.9103(3) 0.0291(11) Uani d . 1 . .
C C5T 0.0370(4) 0.15600(17) 0.9411(3) 0.0278(11) Uani d . 1 . .
C C6T 0.1297(4) 0.16895(15) 0.8839(3) 0.0228(10) Uani d . 1 . .
C C1U 0.3795(4) 0.16716(16) 0.7928(3) 0.0207(10) Uani d . 1 . .
C C2U 0.4230(4) 0.11905(17) 0.8091(3) 0.0252(10) Uani d . 1 . .
C C3U 0.5174(5) 0.10979(19) 0.8722(3) 0.0338(12) Uani d . 1 . .
C C4U 0.5729(4) 0.1486(2) 0.9180(3) 0.0333(12) Uani d . 1 . .
C C5U 0.5342(4) 0.19633(19) 0.9008(3) 0.0318(12) Uani d . 1 . .
C C6U 0.4372(4) 0.20573(17) 0.8385(3) 0.0260(11) Uani d . 1 . .
P P3 0.58388(12) -0.03276(5) 0.78832(8) 0.0276(3) Uani d . 1 . .
F F1 0.6892(3) 0.00507(12) 0.82619(19) 0.0503(8) Uani d . 1 . .
F F2 0.6615(3) -0.07689(12) 0.8341(2) 0.0613(10) Uani d . 1 . .
F F3 0.6624(3) -0.04046(13) 0.70555(19) 0.0535(9) Uani d . 1 . .
F F4 0.5035(3) -0.02591(12) 0.87252(18) 0.0495(8) Uani d . 1 . .
F F5 0.5034(3) 0.01136(10) 0.74542(18) 0.0427(8) Uani d . 1 . .
F F6 0.4772(3) -0.07066(11) 0.7511(2) 0.0519(8) Uani d . 1 . .
H H1A 0.3312 -0.1233 0.5166 0.051 Uiso calc R 1 . .
H H1B 0.3029 -0.142 0.6094 0.051 Uiso calc R 1 . .
H H1C 0.431 -0.1122 0.5937 0.051 Uiso calc R 1 . .
H H3A -0.0755 0.0018 0.689 0.043 Uiso calc R 1 . .
H H3B -0.0399 -0.0506 0.7274 0.043 Uiso calc R 1 . .
H H3C -0.101 -0.0461 0.6334 0.043 Uiso calc R 1 . .
H H62A 0.7204 0.1136 0.5863 0.053 Uiso calc R 1 . .
H H62B 0.6759 0.086 0.6687 0.053 Uiso calc R 1 . .
H H62C 0.6713 0.1442 0.6644 0.053 Uiso calc R 1 . .
H H71A 0.715 0.0161 0.5822 0.05 Uiso calc R 1 . .
H H71B 0.6756 0.0438 0.4961 0.05 Uiso calc R 1 . .
H H71C 0.6704 -0.0144 0.5 0.05 Uiso calc R 1 . .
H H2P -0.0713 0.0541 0.4802 0.031 Uiso calc R 1 . .
H H3P -0.0701 -0.0268 0.4312 0.038 Uiso calc R 1 . .
H H4P 0.0997 -0.0553 0.3545 0.036 Uiso calc R 1 . .
H H5P 0.2699 -0.0038 0.3254 0.033 Uiso calc R 1 . .
H H6P 0.2662 0.0781 0.3689 0.029 Uiso calc R 1 . .
H H2Q 0.3282 0.2017 0.4755 0.028 Uiso calc R 1 . .
H H3Q 0.4085 0.2563 0.3775 0.036 Uiso calc R 1 . .
H H4Q 0.3167 0.26 0.2389 0.035 Uiso calc R 1 . .
H H5Q 0.1446 0.2087 0.1999 0.033 Uiso calc R 1 . .
H H6Q 0.0619 0.1548 0.2987 0.028 Uiso calc R 1 . .
H H2R -0.1459 0.1235 0.3891 0.032 Uiso calc R 1 . .
H H3R -0.3402 0.1659 0.3958 0.038 Uiso calc R 1 . .
H H4R -0.3598 0.2306 0.491 0.039 Uiso calc R 1 . .
H H5R -0.1882 0.2532 0.5801 0.033 Uiso calc R 1 . .
H H6R 0.0065 0.2104 0.5776 0.031 Uiso calc R 1 . .
H H2S 0.3956 0.2418 0.6351 0.034 Uiso calc R 1 . .
H H3S 0.3967 0.3255 0.608 0.043 Uiso calc R 1 . .
H H4S 0.2244 0.3744 0.6496 0.044 Uiso calc R 1 . .
H H5S 0.0587 0.3397 0.7214 0.038 Uiso calc R 1 . .
H H6S 0.0622 0.2566 0.7556 0.032 Uiso calc R 1 . .
H H2T -0.0272 0.1396 0.7071 0.027 Uiso calc R 1 . .
H H3T -0.1852 0.1184 0.8027 0.031 Uiso calc R 1 . .
H H4T -0.1428 0.1281 0.9487 0.035 Uiso calc R 1 . .
H H5T 0.0535 0.1601 1 0.033 Uiso calc R 1 . .
H H6T 0.2088 0.1821 0.9047 0.027 Uiso calc R 1 . .
H H2U 0.3876 0.0928 0.7768 0.03 Uiso calc R 1 . .
H H3U 0.5438 0.0773 0.884 0.041 Uiso calc R 1 . .
H H4U 0.6371 0.1423 0.9609 0.04 Uiso calc R 1 . .
H H5U 0.5734 0.2226 0.9312 0.038 Uiso calc R 1 . .
H H6U 0.4108 0.2383 0.8273 0.031 Uiso calc R 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 0 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.055
-16 17 -11 0.121
0 1 0 0.07
0 -1 0 0.07
0 0 1 0.13
0 0 -1 0.11
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 Cu P1 . . 130.68(4) ?
P1 Cu O4 . . 91.13(9) ?
P1 Cu O61 . . 107.04(8) ?
N5 Cu P1 . . 108.20(10) ?
P2 Cu O4 . . 102.85(9) ?
P2 Cu O61 . . 88.81(8) ?
N5 Cu P2 . . 121.10(10) ?
O4 Cu O61 . . 143.90(10) ?
O4 Cu N5 . . 74.30(10) ?
O61 Cu N5 . . 70.50(10) ?
C1P P1 C1Q . . 103.8(2) ?
C1P P1 C1R . . 107.41(19) ?
C1Q P1 C1R . . 101.13(19) ?
C1P P1 Cu . . 108.38(14) ?
C1Q P1 Cu . . 117.90(14) ?
C1R P1 Cu . . 117.02(14) ?
F3 P3 F5 . . 91.82(17) ?
F3 P3 F1 . . 91.25(18) ?
F5 P3 F1 . . 90.51(17) ?
F3 P3 F2 . . 90.15(18) ?
F5 P3 F2 . . 178.02(19) ?
F1 P3 F2 . . 89.66(18) ?
F3 P3 F6 . . 89.31(18) ?
F5 P3 F6 . . 89.44(17) ?
F1 P3 F6 . . 179.4(2) ?
F2 P3 F6 . . 90.37(17) ?
F3 P3 F4 . . 179.0(2) ?
F5 P3 F4 . . 88.81(16) ?
F1 P3 F4 . . 89.51(17) ?
F2 P3 F4 . . 89.22(18) ?
F6 P3 F4 . . 89.94(17) ?
C1U P2 C1S . . 103.53(19) ?
C1U P2 C1T . . 100.84(19) ?
C1S P2 C1T . . 105.4(2) ?
C1U P2 Cu . . 116.22(14) ?
C1S P2 Cu . . 114.68(14) ?
C1T P2 Cu . . 114.54(14) ?
C4 N3 C2 . . 125.2(4) ?
C4 N3 C3 . . 119.0(4) ?
C2 N3 C3 . . 115.8(4) ?
C8A N1 C2 . . 122.9(4) ?
C8A N1 C1 . . 119.3(4) ?
C2 N1 C1 . . 117.7(4) ?
C8A N8 C7 . . 116.8(4) ?
C6 N5 C4A . . 117.9(4) ?
C6 N5 Cu . . 123.6(3) ?
C4A N5 Cu . . 117.8(3) ?
N8 C8A N1 . . 118.8(4) ?
N8 C8A C4A . . 122.0(4) ?
N1 C8A C4A . . 119.2(4) ?
C1U C6U C5U . . 120.2(4) ?
C1U C6U H6U . . 119.9 ?
C5U C6U H6U . . 119.9 ?
C3U C2U C1U . . 120.8(4) ?
C3U C2U H2U . . 119.6 ?
C1U C2U H2U . . 119.6 ?
N8 C7 C6 . . 121.4(4) ?
N8 C7 C71 . . 115.6(4) ?
C6 C7 C71 . . 123.0(4) ?
C2Q C1Q C6Q . . 118.8(4) ?
C2Q C1Q P1 . . 119.5(3) ?
C6Q C1Q P1 . . 121.6(3) ?
C6U C1U C2U . . 118.8(4) ?
C6U C1U P2 . . 123.8(3) ?
C2U C1U P2 . . 116.9(3) ?
C2R C1R C6R . . 118.2(4) ?
C2R C1R P1 . . 125.1(3) ?
C6R C1R P1 . . 116.5(3) ?
C2P C1P C6P . . 118.0(4) ?
C2P C1P P1 . . 122.2(3) ?
C6P C1P P1 . . 118.9(3) ?
C4S C5S C6S . . 120.6(5) ?
C4S C5S H5S . . 119.7 ?
C6S C5S H5S . . 119.7 ?
C1T C2T C3T . . 120.2(4) ?
C1T C2T H2T . . 119.9 ?
C3T C2T H2T . . 119.9 ?
N5 C4A C8A . . 121.0(4) ?
N5 C4A C4 . . 117.8(4) ?
C8A C4A C4 . . 121.2(4) ?
O4 C4 N3 . . 122.6(4) ?
O4 C4 C4A . . 122.8(4) ?
N3 C4 C4A . . 114.6(4) ?
C7 C71 H71A . . 109.5 ?
C7 C71 H71B . . 109.5 ?
H71A C71 H71B . . 109.5 ?
C7 C71 H71C . . 109.5 ?
H71A C71 H71C . . 109.5 ?
H71B C71 H71C . . 109.5 ?
C5Q C6Q C1Q . . 120.5(4) ?
C5Q C6Q H6Q . . 119.8 ?
C1Q C6Q H6Q . . 119.8 ?
C3Q C2Q C1Q . . 120.8(4) ?
C3Q C2Q H2Q . . 119.6 ?
C1Q C2Q H2Q . . 119.6 ?
C5R C6R C1R . . 120.6(4) ?
C5R C6R H6R . . 119.7 ?
C1R C6R H6R . . 119.7 ?
O2 C2 N1 . . 122.9(4) ?
O2 C2 N3 . . 120.3(4) ?
N1 C2 N3 . . 116.7(4) ?
C2Q C3Q C4Q . . 120.2(4) ?
C2Q C3Q H3Q . . 119.9 ?
C4Q C3Q H3Q . . 119.9 ?
C6T C1T C2T . . 119.0(4) ?
C6T C1T P2 . . 121.1(3) ?
C2T C1T P2 . . 119.7(3) ?
C4Q C5Q C6Q . . 120.4(4) ?
C4Q C5Q H5Q . . 119.8 ?
C6Q C5Q H5Q . . 119.8 ?
C5S C6S C1S . . 120.3(5) ?
C5S C6S H6S . . 119.8 ?
C1S C6S H6S . . 119.8 ?
C4R C5R C6R . . 120.1(4) ?
C4R C5R H5R . . 119.9 ?
C6R C5R H5R . . 119.9 ?
C5T C4T C3T . . 120.7(4) ?
C5T C4T H4T . . 119.7 ?
C3T C4T H4T . . 119.7 ?
C3S C2S C1S . . 120.8(5) ?
C3S C2S H2S . . 119.6 ?
C1S C2S H2S . . 119.6 ?
C4T C5T C6T . . 119.3(4) ?
C4T C5T H5T . . 120.3 ?
C6T C5T H5T . . 120.3 ?
N5 C6 C7 . . 120.4(4) ?
N5 C6 C61 . . 113.6(4) ?
C7 C6 C61 . . 126.0(4) ?
C6S C1S C2S . . 118.6(4) ?
C6S C1S P2 . . 122.5(3) ?
C2S C1S P2 . . 118.9(3) ?
C5T C6T C1T . . 121.3(4) ?
C5T C6T H6T . . 119.4 ?
C1T C6T H6T . . 119.4 ?
C61 C62 H62A . . 109.5 ?
C61 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
C61 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
N1 C1 H1A . . 109.5 ?
N1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
N1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C4P C3P C2P . . 120.2(4) ?
C4P C3P H3P . . 119.9 ?
C2P C3P H3P . . 119.9 ?
C5Q C4Q C3Q . . 119.4(4) ?
C5Q C4Q H4Q . . 120.3 ?
C3Q C4Q H4Q . . 120.3 ?
C1P C2P C3P . . 120.6(4) ?
C1P C2P H2P . . 119.7 ?
C3P C2P H2P . . 119.7 ?
C5R C4R C3R . . 120.5(4) ?
C5R C4R H4R . . 119.8 ?
C3R C4R H4R . . 119.8 ?
C4U C5U C6U . . 120.2(5) ?
C4U C5U H5U . . 119.9 ?
C6U C5U H5U . . 119.9 ?
C5P C4P C3P . . 120.6(4) ?
C5P C4P H4P . . 119.7 ?
C3P C4P H4P . . 119.7 ?
C4T C3T C2T . . 119.6(4) ?
C4T C3T H3T . . 120.2 ?
C2T C3T H3T . . 120.2 ?
N3 C3 H3A . . 109.5 ?
N3 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
N3 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C2S C3S C4S . . 119.5(5) ?
C2S C3S H3S . . 120.2 ?
C4S C3S H3S . . 120.2 ?
C5P C6P C1P . . 121.0(4) ?
C5P C6P H6P . . 119.5 ?
C1P C6P H6P . . 119.5 ?
C5U C4U C3U . . 120.2(4) ?
C5U C4U H4U . . 119.9 ?
C3U C4U H4U . . 119.9 ?
C5S C4S C3S . . 120.1(4) ?
C5S C4S H4S . . 120 ?
C3S C4S H4S . . 120 ?
C2U C3U C4U . . 119.8(5) ?
C2U C3U H3U . . 120.1 ?
C4U C3U H3U . . 120.1 ?
C4P C5P C6P . . 119.6(4) ?
C4P C5P H5P . . 120.2 ?
C6P C5P H5P . . 120.2 ?
C4R C3R C2R . . 120.3(5) ?
C4R C3R H3R . . 119.8 ?
C2R C3R H3R . . 119.8 ?
C3R C2R C1R . . 120.2(4) ?
C3R C2R H2R . . 119.9 ?
C1R C2R H2R . . 119.9 ?
O61 C61 C6 . . 118.3(4) ?
O61 C61 C62 . . 121.5(4) ?
C6 C61 C62 . . 119.7(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu N5 . 2.036(3) y
Cu P2 . 2.2120(10) y
Cu P1 . 2.2380(10) y
Cu O4 . 2.466(3) y
Cu O61 . 2.529(3) y
P1 C1P . 1.800(4) ?
P1 C1Q . 1.812(4) ?
P1 C1R . 1.815(4) ?
P3 F3 . 1.563(3) ?
P3 F5 . 1.576(3) ?
P3 F1 . 1.578(3) ?
P3 F2 . 1.580(3) ?
P3 F6 . 1.585(3) ?
P3 F4 . 1.590(3) ?
P2 C1U . 1.809(4) ?
P2 C1S . 1.817(4) ?
P2 C1T . 1.818(4) ?
O2 C2 . 1.198(5) ?
O4 C4 . 1.225(5) ?
O61 C61 . 1.209(5) ?
N3 C4 . 1.372(5) ?
N3 C2 . 1.392(6) ?
N3 C3 . 1.468(6) ?
N1 C8A . 1.366(5) ?
N1 C2 . 1.370(5) ?
N1 C1 . 1.481(6) ?
N8 C8A . 1.325(5) ?
N8 C7 . 1.336(6) ?
N5 C6 . 1.324(5) ?
N5 C4A . 1.334(5) ?
C8A C4A . 1.384(6) ?
C6U C1U . 1.375(6) ?
C6U C5U . 1.380(6) ?
C6U H6U . 0.93 ?
C2U C3U . 1.369(6) ?
C2U C1U . 1.388(6) ?
C2U H2U . 0.93 ?
C7 C6 . 1.408(6) ?
C7 C71 . 1.489(6) ?
C1Q C2Q . 1.375(6) ?
C1Q C6Q . 1.380(6) ?
C1R C2R . 1.388(6) ?
C1R C6R . 1.390(6) ?
C1P C2P . 1.378(6) ?
C1P C6P . 1.392(6) ?
C5S C4S . 1.352(7) ?
C5S C6S . 1.373(6) ?
C5S H5S . 0.93 ?
C2T C1T . 1.380(6) ?
C2T C3T . 1.389(6) ?
C2T H2T . 0.93 ?
C4A C4 . 1.449(6) ?
C71 H71A . 0.96 ?
C71 H71B . 0.96 ?
C71 H71C . 0.96 ?
C6Q C5Q . 1.377(6) ?
C6Q H6Q . 0.93 ?
C2Q C3Q . 1.372(6) ?
C2Q H2Q . 0.93 ?
C6R C5R . 1.383(6) ?
C6R H6R . 0.93 ?
C3Q C4Q . 1.379(7) ?
C3Q H3Q . 0.93 ?
C1T C6T . 1.378(6) ?
C5Q C4Q . 1.369(6) ?
C5Q H5Q . 0.93 ?
C6S C1S . 1.378(6) ?
C6S H6S . 0.93 ?
C5R C4R . 1.346(7) ?
C5R H5R . 0.93 ?
C4T C5T . 1.369(6) ?
C4T C3T . 1.376(6) ?
C4T H4T . 0.93 ?
C2S C3S . 1.362(6) ?
C2S C1S . 1.387(6) ?
C2S H2S . 0.93 ?
C5T C6T . 1.377(6) ?
C5T H5T . 0.93 ?
C6 C61 . 1.485(6) ?
C6T H6T . 0.93 ?
C62 C61 . 1.485(6) ?
C62 H62A . 0.96 ?
C62 H62B . 0.96 ?
C62 H62C . 0.96 ?
C1 H1A . 0.96 ?
C1 H1B . 0.96 ?
C1 H1C . 0.96 ?
C3P C4P . 1.363(7) ?
C3P C2P . 1.380(6) ?
C3P H3P . 0.93 ?
C4Q H4Q . 0.93 ?
C2P H2P . 0.93 ?
C4R C3R . 1.373(6) ?
C4R H4R . 0.93 ?
C5U C4U . 1.367(7) ?
C5U H5U . 0.93 ?
C4P C5P . 1.361(6) ?
C4P H4P . 0.93 ?
C3T H3T . 0.93 ?
C3 H3A . 0.96 ?
C3 H3B . 0.96 ?
C3 H3C . 0.96 ?
C3S C4S . 1.387(7) ?
C3S H3S . 0.93 ?
C6P C5P . 1.377(6) ?
C6P H6P . 0.93 ?
C4U C3U . 1.371(7) ?
C4U H4U . 0.93 ?
C4S H4S . 0.93 ?
C3U H3U . 0.93 ?
C5P H5P . 0.93 ?
C3R C2R . 1.377(6) ?
C3R H3R . 0.93 ?
C2R H2R . 0.93 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N5 Cu P1 C1P . . . . 23.80(18) ?
P2 Cu P1 C1P . . . . -158.14(15) ?
N5 Cu P1 C1Q . . . . -93.63(19) ?
P2 Cu P1 C1Q . . . . 84.43(17) ?
N5 Cu P1 C1R . . . . 145.35(19) ?
P2 Cu P1 C1R . . . . -36.59(17) ?
N5 Cu P2 C1U . . . . 20.5(2) ?
P1 Cu P2 C1U . . . . -157.32(16) ?
N5 Cu P2 C1S . . . . 141.42(19) ?
P1 Cu P2 C1S . . . . -36.43(17) ?
N5 Cu P2 C1T . . . . -96.56(18) ?
P1 Cu P2 C1T . . . . 85.59(15) ?
P2 Cu N5 C6 . . . . -80.8(3) ?
P1 Cu N5 C6 . . . . 97.5(3) ?
P2 Cu N5 C4A . . . . 108.6(3) ?
P1 Cu N5 C4A . . . . -73.1(3) ?
C7 N8 C8A N1 . . . . -171.8(4) ?
C7 N8 C8A C4A . . . . 7.7(6) ?
C2 N1 C8A N8 . . . . 178.5(4) ?
C1 N1 C8A N8 . . . . 2.2(6) ?
C2 N1 C8A C4A . . . . -1.0(6) ?
C1 N1 C8A C4A . . . . -177.3(4) ?
C8A N8 C7 C6 . . . . -4.2(6) ?
C8A N8 C7 C71 . . . . 176.2(4) ?
C1P P1 C1Q C2Q . . . . -133.2(4) ?
C1R P1 C1Q C2Q . . . . 115.6(4) ?
Cu P1 C1Q C2Q . . . . -13.3(4) ?
C1P P1 C1Q C6Q . . . . 51.2(4) ?
C1R P1 C1Q C6Q . . . . -60.1(4) ?
Cu P1 C1Q C6Q . . . . 171.0(3) ?
C5U C6U C1U C2U . . . . -1.7(6) ?
C5U C6U C1U P2 . . . . 170.3(3) ?
C3U C2U C1U C6U . . . . 3.0(6) ?
C3U C2U C1U P2 . . . . -169.5(4) ?
C1S P2 C1U C6U . . . . 18.9(4) ?
C1T P2 C1U C6U . . . . -90.0(4) ?
Cu P2 C1U C6U . . . . 145.5(3) ?
C1S P2 C1U C2U . . . . -169.0(3) ?
C1T P2 C1U C2U . . . . 82.1(4) ?
Cu P2 C1U C2U . . . . -42.4(4) ?
C1P P1 C1R C2R . . . . -23.5(4) ?
C1Q P1 C1R C2R . . . . 84.9(4) ?
Cu P1 C1R C2R . . . . -145.6(3) ?
C1P P1 C1R C6R . . . . 161.7(3) ?
C1Q P1 C1R C6R . . . . -89.8(4) ?
Cu P1 C1R C6R . . . . 39.6(4) ?
C1Q P1 C1P C2P . . . . -148.2(4) ?
C1R P1 C1P C2P . . . . -41.6(4) ?
Cu P1 C1P C2P . . . . 85.7(4) ?
C1Q P1 C1P C6P . . . . 42.7(4) ?
C1R P1 C1P C6P . . . . 149.3(3) ?
Cu P1 C1P C6P . . . . -83.4(3) ?
C6 N5 C4A C8A . . . . -3.3(6) ?
Cu N5 C4A C8A . . . . 167.9(3) ?
C6 N5 C4A C4 . . . . 173.8(4) ?
Cu N5 C4A C4 . . . . -15.0(5) ?
N8 C8A C4A N5 . . . . -4.2(6) ?
N1 C8A C4A N5 . . . . 175.3(4) ?
N8 C8A C4A C4 . . . . 178.8(4) ?
N1 C8A C4A C4 . . . . -1.7(6) ?
C2 N3 C4 O4 . . . . 178.5(4) ?
C3 N3 C4 O4 . . . . -1.1(6) ?
C2 N3 C4 C4A . . . . -3.7(6) ?
C3 N3 C4 C4A . . . . 176.7(3) ?
N5 C4A C4 O4 . . . . 4.6(6) ?
C8A C4A C4 O4 . . . . -178.3(4) ?
N5 C4A C4 N3 . . . . -173.2(4) ?
C8A C4A C4 N3 . . . . 3.9(5) ?
C2Q C1Q C6Q C5Q . . . . -1.1(6) ?
P1 C1Q C6Q C5Q . . . . 174.6(3) ?
C6Q C1Q C2Q C3Q . . . . 1.6(7) ?
P1 C1Q C2Q C3Q . . . . -174.2(3) ?
C2R C1R C6R C5R . . . . -0.4(6) ?
P1 C1R C6R C5R . . . . 174.7(3) ?
C8A N1 C2 O2 . . . . -179.4(4) ?
C1 N1 C2 O2 . . . . -3.1(6) ?
C8A N1 C2 N3 . . . . 1.4(5) ?
C1 N1 C2 N3 . . . . 177.7(4) ?
C4 N3 C2 O2 . . . . -178.0(4) ?
C3 N3 C2 O2 . . . . 1.6(6) ?
C4 N3 C2 N1 . . . . 1.2(6) ?
C3 N3 C2 N1 . . . . -179.2(3) ?
C1Q C2Q C3Q C4Q . . . . -1.0(7) ?
C3T C2T C1T C6T . . . . -0.3(6) ?
C3T C2T C1T P2 . . . . 174.4(3) ?
C1U P2 C1T C6T . . . . 22.1(4) ?
C1S P2 C1T C6T . . . . -85.3(4) ?
Cu P2 C1T C6T . . . . 147.7(3) ?
C1U P2 C1T C2T . . . . -152.5(3) ?
C1S P2 C1T C2T . . . . 100.1(4) ?
Cu P2 C1T C2T . . . . -26.9(4) ?
C1Q C6Q C5Q C4Q . . . . 0.0(7) ?
C4S C5S C6S C1S . . . . -1.2(7) ?
C1R C6R C5R C4R . . . . 1.0(7) ?
C3T C4T C5T C6T . . . . -0.2(7) ?
C4A N5 C6 C7 . . . . 6.7(6) ?
Cu N5 C6 C7 . . . . -163.9(3) ?
C4A N5 C6 C61 . . . . -170.6(4) ?
Cu N5 C6 C61 . . . . 18.8(5) ?
N8 C7 C6 N5 . . . . -3.1(6) ?
C71 C7 C6 N5 . . . . 176.5(4) ?
N8 C7 C6 C61 . . . . 173.8(4) ?
C71 C7 C6 C61 . . . . -6.6(7) ?
C5S C6S C1S C2S . . . . -0.2(7) ?
C5S C6S C1S P2 . . . . -178.5(4) ?
C3S C2S C1S C6S . . . . 2.1(7) ?
C3S C2S C1S P2 . . . . -179.6(4) ?
C1U P2 C1S C6S . . . . -116.1(4) ?
C1T P2 C1S C6S . . . . -10.7(4) ?
Cu P2 C1S C6S . . . . 116.2(4) ?
C1U P2 C1S C2S . . . . 65.6(4) ?
C1T P2 C1S C2S . . . . 171.1(3) ?
Cu P2 C1S C2S . . . . -62.0(4) ?
C4T C5T C6T C1T . . . . -0.6(7) ?
C2T C1T C6T C5T . . . . 0.8(6) ?
P2 C1T C6T C5T . . . . -173.8(3) ?
C6Q C5Q C4Q C3Q . . . . 0.6(7) ?
C2Q C3Q C4Q C5Q . . . . -0.1(7) ?
C6P C1P C2P C3P . . . . -0.6(6) ?
P1 C1P C2P C3P . . . . -169.8(4) ?
C4P C3P C2P C1P . . . . 1.1(7) ?
C6R C5R C4R C3R . . . . -0.7(7) ?
C1U C6U C5U C4U . . . . -0.4(7) ?
C2P C3P C4P C5P . . . . -0.1(7) ?
C5T C4T C3T C2T . . . . 0.7(7) ?
C1T C2T C3T C4T . . . . -0.4(6) ?
C1S C2S C3S C4S . . . . -2.5(7) ?
C2P C1P C6P C5P . . . . -0.8(6) ?
P1 C1P C6P C5P . . . . 168.8(3) ?
C6U C5U C4U C3U . . . . 1.3(7) ?
C6S C5S C4S C3S . . . . 0.8(7) ?
C2S C3S C4S C5S . . . . 1.1(8) ?
C1U C2U C3U C4U . . . . -2.2(7) ?
C5U C4U C3U C2U . . . . 0.0(7) ?
C3P C4P C5P C6P . . . . -1.3(7) ?
C1P C6P C5P C4P . . . . 1.7(7) ?
C5R C4R C3R C2R . . . . -0.2(7) ?
C4R C3R C2R C1R . . . . 0.7(7) ?
C6R C1R C2R C3R . . . . -0.4(6) ?
P1 C1R C2R C3R . . . . -175.1(4) ?
N5 C6 C61 O61 . . . . -31.9(6) ?
C7 C6 C61 O61 . . . . 151.0(4) ?
N5 C6 C61 C62 . . . . 140.4(4) ?
C7 C6 C61 C62 . . . . -36.8(6) ?
