#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/13/4311333.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_4311333
loop_
_publ_author_name
'Yoshimitsu Tachi'
'Kazuki Aita'
'Shinichi Teramae'
'Fumito Tani'
'Yoshinori Naruta'
'Shunichi Fukuzumi'
'Shinobu Itoh'
_publ_section_title
;
 Dicopper-Dioxygen Complex Supported by Asymmetric Pentapyridine
 Dinucleating Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4558
_journal_page_last               4560
_journal_paper_doi               10.1021/ic049524g
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C38 H45 Cu2 F12 N7 O P2 '
_chemical_formula_sum            'C38 H45 Cu2 F12 N7 O P2'
_chemical_formula_weight         1032.84
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.084(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.105(5)
_cell_length_b                   18.131(2)
_cell_length_c                   14.586(2)
_cell_measurement_reflns_used    14391
_cell_measurement_temperature    161.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     8785(2)
_computing_cell_refinement       'PROCESS '
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_measured_fraction_theta_full 0.9940
_diffrn_measured_fraction_theta_max 0.9940
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41678
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4208.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.71
_refine_ls_extinction_coef       -166(3)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     655
_refine_ls_number_reflns         7024
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.0080
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0001Fo² + 0.5000σ(Fo²) + 0.1000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0310
_reflns_number_gt                5682
_reflns_number_total             10329
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic049524gsi20040412_061812.cif
_cod_data_source_block           '[Cu2(L)](PF6)2(CH3COCH3)_(1)'
_cod_original_formula_sum        'C38 H45 Cu2 F12 N7 O P2 '
_cod_database_code               4311333
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z
x,-y,z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu(1) Cu 0.1288 0.2359 0.5271 0.03099(9) Uani 1.00 1 d . . .
Cu(2) Cu -0.0490 0.2682 0.1603 0.03380(9) Uani 1.00 1 d . . .
P(1) P 0.0970 0.0000 0.0376 0.0346(3) Uani 1.00 1 d . . .
P(2) P 0.0950 0.0000 0.5608 0.0300(3) Uani 1.00 1 d . . .
P(3) P 0.4271 0.0000 0.2516 0.0380(3) Uani 1.00 1 d . . .
P(4) P 0.6730 0.0000 0.1960 0.0386(3) Uani 1.00 1 d . . .
F(1) F 0.1168 0.0000 -0.0516 0.0415(7) Uani 1.00 1 d . . .
F(2) F 0.0969 0.0882 0.0377 0.0499(5) Uani 1.00 1 d . . .
F(3) F 0.1406 0.0000 0.1067 0.0510(8) Uani 1.00 1 d . . .
F(4) F 0.0772 0.0000 0.1274 0.0497(8) Uani 1.00 1 d . . .
F(5) F 0.0532 0.0000 -0.0311 0.0456(7) Uani 1.00 1 d . . .
F(6) F 0.0715 0.0000 0.4527 0.0521(8) Uani 1.00 1 d . . .
F(7) F 0.1369 0.0000 0.5283 0.0412(7) Uani 1.00 1 d . . .
F(8) F 0.0953 -0.0882 0.5608 0.0428(5) Uani 1.00 1 d . . .
F(9) F 0.0532 0.0000 0.5926 0.0492(8) Uani 1.00 1 d . . .
F(10) F 0.1189 0.0000 0.6683 0.0447(7) Uani 1.00 1 d . . .
F(11) F 0.4067 0.0000 0.1448 0.097(1) Uani 1.00 1 d . . .
F(12) F 0.4271 0.0876 0.2521 0.0627(6) Uani 1.00 1 d . . .
F(13) F 0.4709 0.0000 0.2332 0.092(1) Uani 1.00 1 d . . .
F(14) F 0.4474 0.0000 0.3619 0.071(1) Uani 1.00 1 d . . .
F(15) F 0.3842 0.0000 0.2782 0.074(1) Uani 1.00 1 d . . .
F(16) F 0.6434 0.0000 0.0957 0.078(1) Uani 1.00 1 d . . .
F(17) F 0.7107 0.0000 0.1498 0.099(1) Uani 1.00 1 d . . .
F(18) F 0.6733 0.0869 0.1970 0.0898(8) Uani 1.00 1 d . . .
F(19) F 0.7029 0.0000 0.2973 0.0556(8) Uani 1.00 1 d . . .
F(20) F 0.6359 0.0000 0.2440 0.076(1) Uani 1.00 1 d . . .
O(1) O 0.2502 0.1048 0.0527 0.095(2) Uani 0.50 1 d P . .
O(2) O 0.2430 0.0000 0.3186 0.314(7) Uani 1.00 1 d . . .
N(1) N 0.0706 0.2597 0.4769 0.0285(6) Uani 1.00 1 d . . .
N(2) N 0.1364 0.3545 0.5141 0.0378(7) Uani 1.00 1 d . . .
N(3) N 0.1446 0.2032 0.4054 0.0358(7) Uani 1.00 1 d . . .
N(4) N 0.1690 0.2140 0.6422 0.0317(6) Uani 1.00 1 d . . .
N(5) N -0.0320 0.1679 0.2401 0.0286(6) Uani 1.00 1 d . . .
N(6) N -0.1067 0.2654 0.1227 0.0344(6) Uani 1.00 1 d . . .
N(7) N 0.0023 0.2948 0.1361 0.0382(7) Uani 1.00 1 d . . .
C(1) C 0.0630 0.3321 0.4618 0.0338(8) Uani 1.00 1 d . . .
C(2) C 0.0266 0.3568 0.4083 0.0405(9) Uani 1.00 1 d . . .
C(3) C -0.0028 0.3065 0.3703 0.0374(8) Uani 1.00 1 d . . .
C(4) C 0.0047 0.2318 0.3845 0.0298(7) Uani 1.00 1 d . . .
C(5) C 0.0418 0.2114 0.4386 0.0281(7) Uani 1.00 1 d . . .
C(6) C 0.0958 0.3837 0.5108 0.0431(9) Uani 1.00 1 d . . .
C(7) C 0.1491 0.3706 0.4262 0.048(1) Uani 1.00 1 d . . .
C(8) C 0.1815 0.3186 0.4079 0.050(1) Uani 1.00 1 d . . .
C(9) C 0.1656 0.2473 0.3603 0.0419(9) Uani 1.00 1 d . . .
C(10) C 0.1720 0.2286 0.2724 0.059(1) Uani 1.00 1 d . . .
C(11) C 0.1569 0.1637 0.2306 0.068(1) Uani 1.00 1 d . . .
C(12) C 0.1354 0.1183 0.2764 0.056(1) Uani 1.00 1 d . . .
C(13) C 0.1298 0.1401 0.3629 0.0421(9) Uani 1.00 1 d . . .
C(14) C 0.1657 0.3824 0.5973 0.0446(9) Uani 1.00 1 d . . .
C(15) C 0.1641 0.3422 0.6890 0.0439(9) Uani 1.00 1 d . . .
C(16) C 0.1851 0.2687 0.7016 0.0366(8) Uani 1.00 1 d . . .
C(17) C 0.2194 0.2569 0.7719 0.048(1) Uani 1.00 1 d . . .
C(18) C 0.2369 0.1890 0.7833 0.052(1) Uani 1.00 1 d . . .
C(19) C 0.2206 0.1327 0.7238 0.0452(9) Uani 1.00 1 d . . .
C(20) C 0.1869 0.1474 0.6541 0.0369(8) Uani 1.00 1 d . . .
C(21) C -0.0262 0.1737 0.3443 0.0318(7) Uani 1.00 1 d . . .
C(22) C -0.0661 0.1172 0.2020 0.0338(8) Uani 1.00 1 d . . .
C(23) C -0.1079 0.1464 0.2035 0.0351(8) Uani 1.00 1 d . . .
C(24) C -0.1264 0.2019 0.1305 0.0315(7) Uani 1.00 1 d . . .
C(25) C -0.1646 0.1898 0.0740 0.0466(9) Uani 1.00 1 d . . .
C(26) C -0.1831 0.2436 0.0131 0.054(1) Uani 1.00 1 d . . .
C(27) C -0.1639 0.3097 0.0095 0.047(1) Uani 1.00 1 d . . .
C(28) C -0.1257 0.3180 0.0642 0.0411(9) Uani 1.00 1 d . . .
C(29) C 0.0048 0.1368 0.2167 0.0353(8) Uani 1.00 1 d . . .
C(30) C 0.0105 0.1622 0.1208 0.0373(8) Uani 1.00 1 d . . .
C(31) C 0.0271 0.2391 0.1239 0.0384(8) Uani 1.00 1 d . . .
C(32) C 0.0663 0.2527 0.1190 0.054(1) Uani 1.00 1 d . . .
C(33) C 0.0810 0.3233 0.1286 0.069(1) Uani 1.00 1 d . . .
C(34) C 0.0561 0.3798 0.1409 0.068(1) Uani 1.00 1 d . . .
C(35) C 0.0169 0.3639 0.1438 0.055(1) Uani 1.00 1 d . . .
C(36) C 0.2969 0.0000 0.0964 0.107(3) Uani 1.00 1 d . . .
C(37) C 0.2559 0.0403 0.0522 0.069(3) Uani 0.50 1 d P . .
C(38) C 0.2253 0.0000 -0.0050 0.133(4) Uani 1.00 1 d . . .
C(39) C 0.2315 0.0650 0.4472 0.208(4) Uani 1.00 1 d . . .
C(40) C 0.2403 0.0000 0.3956 0.168(5) Uani 1.00 1 d . . .
H(1) H 0.0219 0.4082 0.3984 0.047(1) Uiso 1.00 1 c . . .
H(2) H -0.0281 0.3225 0.3341 0.044(1) Uiso 1.00 1 c . . .
H(3) H 0.0471 0.1603 0.4493 0.033(1) Uiso 1.00 1 c . . .
H(4) H 0.0929 0.4295 0.4784 0.050(1) Uiso 1.00 1 c . . .
H(5) H 0.0930 0.3912 0.5735 0.050(1) Uiso 1.00 1 c . . .
H(6) H 0.1588 0.4199 0.4287 0.057(1) Uiso 1.00 1 c . . .
H(7) H 0.1263 0.3658 0.3752 0.057(1) Uiso 1.00 1 c . . .
H(8) H 0.1986 0.3068 0.4671 0.062(1) Uiso 1.00 1 c . . .
H(9) H 0.1968 0.3429 0.3698 0.062(1) Uiso 1.00 1 c . . .
H(10) H 0.1868 0.2610 0.2417 0.074(2) Uiso 1.00 1 c . . .
H(11) H 0.1612 0.1504 0.1707 0.085(2) Uiso 1.00 1 c . . .
H(12) H 0.1247 0.0730 0.2488 0.068(1) Uiso 1.00 1 c . . .
H(13) H 0.1149 0.1090 0.3951 0.051(1) Uiso 1.00 1 c . . .
H(14) H 0.1920 0.3760 0.5872 0.052(1) Uiso 1.00 1 c . . .
H(15) H 0.1607 0.4335 0.6042 0.052(1) Uiso 1.00 1 c . . .
H(16) H 0.1366 0.3340 0.6881 0.052(1) Uiso 1.00 1 c . . .
H(17) H 0.1757 0.3729 0.7409 0.052(1) Uiso 1.00 1 c . . .
H(18) H 0.2307 0.2965 0.8119 0.056(1) Uiso 1.00 1 c . . .
H(19) H 0.2602 0.1806 0.8318 0.059(1) Uiso 1.00 1 c . . .
H(20) H 0.2323 0.0849 0.7307 0.052(1) Uiso 1.00 1 c . . .
H(21) H 0.1755 0.1088 0.6124 0.043(1) Uiso 1.00 1 c . . .
H(22) H -0.0511 0.1860 0.3590 0.038(1) Uiso 1.00 1 c . . .
H(23) H -0.0172 0.1274 0.3717 0.038(1) Uiso 1.00 1 c . . .
H(24) H -0.0617 0.0728 0.2376 0.040(1) Uiso 1.00 1 c . . .
H(25) H -0.0658 0.1069 0.1383 0.040(1) Uiso 1.00 1 c . . .
H(26) H -0.1060 0.1685 0.2633 0.041(1) Uiso 1.00 1 c . . .
H(27) H -0.1257 0.1054 0.1968 0.041(1) Uiso 1.00 1 c . . .
H(28) H -0.1778 0.1442 0.0778 0.054(1) Uiso 1.00 1 c . . .
H(29) H -0.2090 0.2351 -0.0263 0.062(1) Uiso 1.00 1 c . . .
H(30) H -0.1767 0.3486 -0.0297 0.056(1) Uiso 1.00 1 c . . .
H(31) H -0.1119 0.3630 0.0608 0.049(1) Uiso 1.00 1 c . . .
H(32) H 0.0032 0.0845 0.2175 0.043(1) Uiso 1.00 1 c . . .
H(33) H 0.0276 0.1526 0.2629 0.042(1) Uiso 1.00 1 c . . .
H(34) H -0.0151 0.1614 0.0781 0.046(1) Uiso 1.00 1 c . . .
H(35) H 0.0282 0.1294 0.0993 0.046(1) Uiso 1.00 1 c . . .
H(36) H 0.0831 0.2130 0.1094 0.067(2) Uiso 1.00 1 c . . .
H(37) H 0.1082 0.3329 0.1267 0.086(2) Uiso 1.00 1 c . . .
H(38) H 0.0658 0.4291 0.1470 0.085(2) Uiso 1.00 1 c . . .
H(39) H -0.0007 0.4027 0.1516 0.067(2) Uiso 1.00 1 c . . .
H(40) H 0.3049 0.0000 0.1617 0.121(3) Uiso 0.50 1 c P . .
H(41) H 0.3164 0.0190 0.0651 0.121(3) Uiso 0.50 1 c P . .
H(42) H 0.2949 -0.0519 0.0878 0.121(3) Uiso 0.50 1 c P . .
H(43) H 0.2007 0.0000 0.0140 0.159(4) Uiso 0.50 1 c P . .
H(44) H 0.2228 0.0182 -0.0671 0.159(4) Uiso 0.50 1 c P . .
H(45) H 0.2312 -0.0512 -0.0035 0.159(4) Uiso 0.50 1 c P . .
H(46) H 0.2261 0.0568 0.5075 0.242(4) Uiso 1.00 1 c . . .
H(47) H 0.2549 0.0949 0.4536 0.242(4) Uiso 1.00 1 c . . .
H(48) H 0.2092 0.0894 0.4081 0.242(4) Uiso 1.00 1 c . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N(1) Cu(1) N(2) 83.30(9) yes . . .
N(1) Cu(1) N(3) 100.26(9) yes . . .
N(1) Cu(1) N(4) 143.44(9) yes . . .
N(2) Cu(1) N(3) 98.6(1) yes . . .
N(2) Cu(1) N(4) 101.64(9) yes . . .
N(3) Cu(1) N(4) 114.46(9) yes . . .
N(5) Cu(2) N(6) 105.28(9) yes . . .
N(5) Cu(2) N(7) 99.52(9) yes . . .
N(6) Cu(2) N(7) 150.5(1) yes . . .
F(1) P(1) F(2) 90.15(8) yes . . .
F(1) P(1) F(3) 90.5(1) yes . . .
F(1) P(1) F(4) 179.8(1) yes . . .
F(1) P(1) F(5) 89.8(1) yes . . .
F(2) P(1) F(3) 90.05(7) yes . . .
F(2) P(1) F(4) 89.85(8) yes . . .
F(2) P(1) F(5) 89.95(7) yes . . .
F(3) P(1) F(4) 89.3(1) yes . . .
F(3) P(1) F(5) 179.7(2) yes . . .
F(4) P(1) F(5) 90.4(1) yes . . .
F(6) P(2) F(7) 89.5(1) yes . . .
F(6) P(2) F(8) 90.12(7) yes . . .
F(6) P(2) F(9) 90.3(1) yes . . .
F(6) P(2) F(10) 179.4(2) yes . . .
F(7) P(2) F(8) 89.63(8) yes . . .
F(7) P(2) F(9) 179.7(1) yes . . .
F(7) P(2) F(10) 89.9(1) yes . . .
F(8) P(2) F(9) 90.37(8) yes . . .
F(8) P(2) F(10) 89.87(7) yes . . .
F(9) P(2) F(10) 90.3(1) yes . . .
F(11) P(3) F(12) 90.26(8) yes . . .
F(11) P(3) F(13) 93.1(2) yes . . .
F(11) P(3) F(14) 179.2(2) yes . . .
F(11) P(3) F(15) 91.0(2) yes . . .
F(12) P(3) F(13) 90.09(9) yes . . .
F(12) P(3) F(14) 89.74(8) yes . . .
F(12) P(3) F(15) 89.90(9) yes . . .
F(13) P(3) F(14) 87.7(2) yes . . .
F(13) P(3) F(15) 175.9(2) yes . . .
F(14) P(3) F(15) 88.2(2) yes . . .
F(16) P(4) F(17) 91.0(2) yes . . .
F(16) P(4) F(18) 90.55(9) yes . . .
F(16) P(4) F(19) 179.8(2) yes . . .
F(16) P(4) F(20) 90.0(2) yes . . .
F(17) P(4) F(18) 90.1(1) yes . . .
F(17) P(4) F(19) 89.1(2) yes . . .
F(17) P(4) F(20) 178.9(2) yes . . .
F(18) P(4) F(19) 89.44(9) yes . . .
F(18) P(4) F(20) 89.9(1) yes . . .
F(19) P(4) F(20) 89.8(2) yes . . .
C(1) N(1) C(5) 118.2(2) yes . . .
C(1) N(1) Cu(1) 114.0(2) yes . . .
C(5) N(1) Cu(1) 125.9(2) yes . . .
C(6) N(2) C(7) 111.0(2) yes . . .
C(6) N(2) C(14) 110.9(2) yes . . .
C(6) N(2) Cu(1) 103.2(2) yes . . .
C(7) N(2) C(14) 111.9(2) yes . . .
C(7) N(2) Cu(1) 109.7(2) yes . . .
C(14) N(2) Cu(1) 109.8(2) yes . . .
C(9) N(3) C(13) 117.9(3) yes . . .
C(9) N(3) Cu(1) 121.6(2) yes . . .
C(13) N(3) Cu(1) 120.0(2) yes . . .
C(16) N(4) C(20) 118.1(2) yes . . .
C(16) N(4) Cu(1) 120.4(2) yes . . .
C(20) N(4) Cu(1) 120.2(2) yes . . .
C(21) N(5) C(22) 109.8(2) yes . . .
C(21) N(5) C(29) 109.6(2) yes . . .
C(21) N(5) Cu(2) 116.5(2) yes . . .
C(22) N(5) C(29) 108.0(2) yes . . .
C(22) N(5) Cu(2) 103.1(1) yes . . .
C(29) N(5) Cu(2) 109.4(2) yes . . .
C(24) N(6) C(28) 118.8(2) yes . . .
C(24) N(6) Cu(2) 119.7(2) yes . . .
C(28) N(6) Cu(2) 118.5(2) yes . . .
C(31) N(7) C(35) 118.4(3) yes . . .
C(31) N(7) Cu(2) 117.2(2) yes . . .
C(35) N(7) Cu(2) 123.7(2) yes . . .
C(2) C(1) C(6) 122.7(2) yes . . .
C(2) C(1) N(1) 121.5(2) yes . . .
C(6) C(1) N(1) 115.7(2) yes . . .
C(3) C(2) H(1) 120.4(3) no . . .
C(3) C(2) C(1) 119.4(3) yes . . .
H(1) C(2) C(1) 120.2(3) no . . .
C(4) C(3) H(2) 119.7(3) no . . .
C(4) C(3) C(2) 119.8(3) yes . . .
H(2) C(3) C(2) 120.5(4) no . . .
C(5) C(4) C(21) 120.2(3) yes . . .
C(5) C(4) C(3) 117.4(3) yes . . .
C(21) C(4) C(3) 122.4(2) yes . . .
H(3) C(5) N(1) 118.1(3) no . . .
H(3) C(5) C(4) 118.2(3) no . . .
N(1) C(5) C(4) 123.7(3) yes . . .
H(4) C(6) H(5) 109.5(4) no . . .
H(4) C(6) N(2) 108.8(3) no . . .
H(4) C(6) C(1) 108.9(3) no . . .
H(5) C(6) N(2) 108.6(3) no . . .
H(5) C(6) C(1) 108.6(3) no . . .
N(2) C(6) C(1) 112.4(2) yes . . .
C(8) C(7) H(6) 109.1(4) no . . .
C(8) C(7) H(7) 107.7(4) no . . .
C(8) C(7) N(2) 113.4(2) yes . . .
H(6) C(7) H(7) 109.5(4) no . . .
H(6) C(7) N(2) 108.8(3) no . . .
H(7) C(7) N(2) 108.4(4) no . . .
C(9) C(8) H(8) 108.0(3) no . . .
C(9) C(8) H(9) 108.5(4) no . . .
C(9) C(8) C(7) 114.3(3) yes . . .
H(8) C(8) H(9) 109.5(4) no . . .
H(8) C(8) C(7) 107.3(4) no . . .
H(9) C(8) C(7) 109.2(3) no . . .
C(10) C(9) N(3) 121.2(3) yes . . .
C(10) C(9) C(8) 121.2(3) yes . . .
N(3) C(9) C(8) 117.5(3) yes . . .
C(11) C(10) H(10) 120.4(4) no . . .
C(11) C(10) C(9) 119.9(4) yes . . .
H(10) C(10) C(9) 119.7(4) no . . .
C(12) C(11) H(11) 120.5(5) no . . .
C(12) C(11) C(10) 119.1(4) yes . . .
H(11) C(11) C(10) 120.4(5) no . . .
C(13) C(12) H(12) 121.1(4) no . . .
C(13) C(12) C(11) 118.4(3) yes . . .
H(12) C(12) C(11) 120.5(4) no . . .
H(13) C(13) N(3) 117.6(3) no . . .
H(13) C(13) C(12) 118.9(3) no . . .
N(3) C(13) C(12) 123.5(3) yes . . .
C(15) C(14) H(14) 107.3(3) no . . .
C(15) C(14) H(15) 109.2(3) no . . .
C(15) C(14) N(2) 113.9(2) yes . . .
H(14) C(14) H(15) 109.5(4) no . . .
H(14) C(14) N(2) 108.4(3) no . . .
H(15) C(14) N(2) 108.6(3) no . . .
C(16) C(15) H(16) 107.7(3) no . . .
C(16) C(15) H(17) 108.8(3) no . . .
C(16) C(15) C(14) 114.8(3) yes . . .
H(16) C(15) H(17) 109.5(4) no . . .
H(16) C(15) C(14) 106.9(3) no . . .
H(17) C(15) C(14) 109.1(3) no . . .
C(17) C(16) N(4) 120.9(3) yes . . .
C(17) C(16) C(15) 121.7(3) yes . . .
N(4) C(16) C(15) 117.4(2) yes . . .
C(18) C(17) H(18) 120.2(3) no . . .
C(18) C(17) C(16) 120.2(3) yes . . .
H(18) C(17) C(16) 119.6(4) no . . .
C(19) C(18) H(19) 120.3(4) no . . .
C(19) C(18) C(17) 119.4(3) yes . . .
H(19) C(18) C(17) 120.3(4) no . . .
C(20) C(19) H(20) 121.0(3) no . . .
C(20) C(19) C(18) 118.3(3) yes . . .
H(20) C(19) C(18) 120.7(3) no . . .
H(21) C(20) N(4) 118.1(3) no . . .
H(21) C(20) C(19) 118.8(3) no . . .
N(4) C(20) C(19) 123.1(3) yes . . .
H(22) C(21) H(23) 109.5(4) no . . .
H(22) C(21) N(5) 109.0(2) no . . .
H(22) C(21) C(4) 109.2(3) no . . .
H(23) C(21) N(5) 108.8(3) no . . .
H(23) C(21) C(4) 108.8(3) no . . .
N(5) C(21) C(4) 111.5(2) yes . . .
C(23) C(22) H(24) 108.6(3) no . . .
C(23) C(22) H(25) 107.3(3) no . . .
C(23) C(22) N(5) 115.7(2) yes . . .
H(24) C(22) H(25) 109.5(4) no . . .
H(24) C(22) N(5) 107.8(3) no . . .
H(25) C(22) N(5) 108.0(3) no . . .
C(24) C(23) H(26) 107.4(3) no . . .
C(24) C(23) H(27) 107.2(3) no . . .
C(24) C(23) C(22) 117.9(3) yes . . .
H(26) C(23) H(27) 109.5(4) no . . .
H(26) C(23) C(22) 107.0(3) no . . .
H(27) C(23) C(22) 107.7(3) no . . .
C(25) C(24) N(6) 120.0(2) yes . . .
C(25) C(24) C(23) 120.2(3) yes . . .
N(6) C(24) C(23) 119.7(2) yes . . .
C(26) C(25) H(28) 120.0(3) no . . .
C(26) C(25) C(24) 120.3(3) yes . . .
H(28) C(25) C(24) 119.7(3) no . . .
C(27) C(26) H(29) 120.3(4) no . . .
C(27) C(26) C(25) 119.4(3) yes . . .
H(29) C(26) C(25) 120.4(4) no . . .
C(28) C(27) H(30) 121.1(4) no . . .
C(28) C(27) C(26) 118.1(3) yes . . .
H(30) C(27) C(26) 120.7(3) no . . .
H(31) C(28) N(6) 118.0(3) no . . .
H(31) C(28) C(27) 118.7(3) no . . .
N(6) C(28) C(27) 123.3(3) yes . . .
C(30) C(29) H(32) 109.4(3) no . . .
C(30) C(29) H(33) 107.8(3) no . . .
C(30) C(29) N(5) 112.7(2) yes . . .
H(32) C(29) H(33) 109.5(3) no . . .
H(32) C(29) N(5) 108.7(3) no . . .
H(33) C(29) N(5) 108.7(3) no . . .
C(31) C(30) H(34) 108.5(3) no . . .
C(31) C(30) H(35) 109.1(3) no . . .
C(31) C(30) C(29) 112.1(2) yes . . .
H(34) C(30) H(35) 109.5(4) no . . .
H(34) C(30) C(29) 107.9(3) no . . .
H(35) C(30) C(29) 109.6(3) no . . .
C(32) C(31) N(7) 121.0(3) yes . . .
C(32) C(31) C(30) 121.8(3) yes . . .
N(7) C(31) C(30) 117.1(3) yes . . .
C(33) C(32) H(36) 120.1(4) no . . .
C(33) C(32) C(31) 120.0(3) yes . . .
H(36) C(32) C(31) 119.9(4) no . . .
C(34) C(33) H(37) 120.4(5) no . . .
C(34) C(33) C(32) 119.2(4) yes . . .
H(37) C(33) C(32) 120.4(5) no . . .
C(35) C(34) H(38) 120.9(5) no . . .
C(35) C(34) C(33) 118.9(4) yes . . .
H(38) C(34) C(33) 120.2(5) no . . .
H(39) C(35) N(7) 117.9(4) no . . .
H(39) C(35) C(34) 119.7(4) no . . .
N(7) C(35) C(34) 122.5(3) yes . . .
C(37) C(36) H(40) 116.4(8) no . . .
C(37) C(36) H(41) 106.6(6) no . . .
C(37) C(36) H(42) 111.8(7) no . . .
H(40) C(36) H(41) 114.7(8) no . . .
H(40) C(36) H(42) 97.6(6) no . . .
H(41) C(36) H(42) 109.5(8) no . . .
C(38) C(37) O(1) 115.0(6) yes . . .
C(38) C(37) C(36) 118.5(6) yes . . .
O(1) C(37) C(36) 125.8(6) yes . . .
H(43) C(38) H(44) 112(1) no . . .
H(43) C(38) H(45) 101.1(7) no . . .
H(43) C(38) C(37) 115.0(9) no . . .
H(44) C(38) H(45) 109(1) no . . .
H(44) C(38) C(37) 106.4(7) no . . .
H(45) C(38) C(37) 112.0(8) no . . .
C(40) C(39) H(46) 116(1) no . . .
C(40) C(39) H(47) 104.0(9) no . . .
C(40) C(39) H(48) 107(1) no . . .
H(46) C(39) H(47) 109(1) no . . .
H(46) C(39) H(48) 109(1) no . . .
H(47) C(39) H(48) 109(1) no . . .
O(2) C(40) C(39) 125.0(8) yes . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu(1) N(1) 2.002(2) yes . .
Cu(1) N(2) 2.179(2) yes . .
Cu(1) N(3) 2.056(3) yes . .
Cu(1) N(4) 1.951(2) yes . .
Cu(2) N(5) 2.166(2) yes . .
Cu(2) N(6) 1.920(2) yes . .
Cu(2) N(7) 1.924(3) yes . .
P(1) F(1) 1.597(3) yes . .
P(1) F(2) 1.600(2) yes . .
P(1) F(3) 1.598(2) yes . .
P(1) F(4) 1.605(3) yes . .
P(1) F(5) 1.597(2) yes . .
P(2) F(6) 1.600(2) yes . .
P(2) F(7) 1.605(3) yes . .
P(2) F(8) 1.599(1) yes . .
P(2) F(9) 1.595(3) yes . .
P(2) F(10) 1.595(2) yes . .
P(3) F(11) 1.555(3) yes . .
P(3) F(12) 1.589(2) yes . .
P(3) F(13) 1.578(4) yes . .
P(3) F(14) 1.602(3) yes . .
P(3) F(15) 1.594(3) yes . .
P(4) F(16) 1.579(3) yes . .
P(4) F(17) 1.579(4) yes . .
P(4) F(18) 1.576(2) yes . .
P(4) F(19) 1.593(2) yes . .
P(4) F(20) 1.579(3) yes . .
O(1) C(37) 1.185(9) yes . .
O(2) C(40) 1.15(2) yes . .
N(1) C(1) 1.346(3) yes . .
N(1) C(5) 1.341(3) yes . .
N(2) C(6) 1.475(4) yes . .
N(2) C(7) 1.471(4) yes . .
N(2) C(14) 1.475(3) yes . .
N(3) C(9) 1.342(4) yes . .
N(3) C(13) 1.344(4) yes . .
N(4) C(16) 1.350(4) yes . .
N(4) C(20) 1.346(4) yes . .
N(5) C(21) 1.491(3) yes . .
N(5) C(22) 1.487(3) yes . .
N(5) C(29) 1.485(4) yes . .
N(6) C(24) 1.349(4) yes . .
N(6) C(28) 1.345(4) yes . .
N(7) C(31) 1.353(4) yes . .
N(7) C(35) 1.344(4) yes . .
C(1) C(2) 1.386(4) yes . .
C(1) C(6) 1.509(4) yes . .
C(2) C(3) 1.374(4) yes . .
C(2) H(1) 0.950(4) no . .
C(3) C(4) 1.386(4) yes . .
C(3) H(2) 0.950(4) no . .
C(4) C(5) 1.380(3) yes . .
C(4) C(21) 1.510(4) yes . .
C(5) H(3) 0.950(4) no . .
C(6) H(4) 0.950(4) no . .
C(6) H(5) 0.950(5) no . .
C(7) C(8) 1.524(5) yes . .
C(7) H(6) 0.950(4) no . .
C(7) H(7) 0.950(4) no . .
C(8) C(9) 1.508(4) yes . .
C(8) H(8) 0.950(4) no . .
C(8) H(9) 0.950(5) no . .
C(9) C(10) 1.390(5) yes . .
C(10) C(11) 1.371(5) yes . .
C(10) H(10) 0.950(6) no . .
C(11) C(12) 1.373(6) yes . .
C(11) H(11) 0.950(6) no . .
C(12) C(13) 1.375(5) yes . .
C(12) H(12) 0.950(5) no . .
C(13) H(13) 0.950(4) no . .
C(14) C(15) 1.534(4) yes . .
C(14) H(14) 0.950(5) no . .
C(14) H(15) 0.950(4) no . .
C(15) C(16) 1.503(4) yes . .
C(15) H(16) 0.950(4) no . .
C(15) H(17) 0.950(4) no . .
C(16) C(17) 1.387(4) yes . .
C(17) C(18) 1.364(5) yes . .
C(17) H(18) 0.950(4) no . .
C(18) C(19) 1.373(4) yes . .
C(18) H(19) 0.950(4) no . .
C(19) C(20) 1.378(4) yes . .
C(19) H(20) 0.950(5) no . .
C(20) H(21) 0.950(4) no . .
C(21) H(22) 0.950(4) no . .
C(21) H(23) 0.950(4) no . .
C(22) C(23) 1.525(4) yes . .
C(22) H(24) 0.950(4) no . .
C(22) H(25) 0.950(4) no . .
C(23) C(24) 1.498(4) yes . .
C(23) H(26) 0.950(4) no . .
C(23) H(27) 0.950(4) no . .
C(24) C(25) 1.392(4) yes . .
C(25) C(26) 1.373(4) yes . .
C(25) H(28) 0.950(5) no . .
C(26) C(27) 1.373(5) yes . .
C(26) H(29) 0.950(4) no . .
C(27) C(28) 1.371(4) yes . .
C(27) H(30) 0.950(4) no . .
C(28) H(31) 0.950(4) no . .
C(29) C(30) 1.527(4) yes . .
C(29) H(32) 0.950(4) no . .
C(29) H(33) 0.950(3) no . .
C(30) C(31) 1.501(4) yes . .
C(30) H(34) 0.950(4) no . .
C(30) H(35) 0.950(4) no . .
C(31) C(32) 1.378(5) yes . .
C(32) C(33) 1.372(6) yes . .
C(32) H(36) 0.950(5) no . .
C(33) C(34) 1.367(6) yes . .
C(33) H(37) 0.950(6) no . .
C(34) C(35) 1.378(5) yes . .
C(34) H(38) 0.950(6) no . .
C(35) H(39) 0.950(5) no . .
C(36) C(37) 1.58(1) yes . .
C(36) H(40) 0.93(1) no . .
C(36) H(41) 0.95(1) no . .
C(36) H(42) 0.950(1) no . .
C(37) C(38) 1.39(1) yes . .
C(38) H(43) 0.94(1) no . .
C(38) H(44) 0.95(1) no . .
C(38) H(45) 0.950(2) no . .
C(39) C(40) 1.47(1) yes . .
C(39) H(46) 0.95(1) no . .
C(39) H(47) 0.95(1) no . .
C(39) H(48) 0.95(1) no . .
