#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/11/4321199.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_4321199
loop_
_publ_author_name
'Corey T. Cunningham'
'Jeffrey J. Moore'
'Kurstan L. H. Cunningham'
'Phillip E. Fanwick'
'David R. McMillin'
_publ_contact_author_address
;    Department of Chemistry
     Purdue University
     W. Lafayette
     IN 47907
     USA
;
_publ_contact_author_email       mcmillin@purdue.edu
_publ_contact_author_fax         1(765)4940239
_publ_contact_author_name        'David R. McMillin'
_publ_contact_author_phone       1(765)4945451
_publ_section_title
;
 Structural and Photophysical Studies of Cu(NN)2+Systems in the Solid
 State. Emission at Last from Complexes with Simple 1,10-Phenanthroline
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3638
_journal_page_last               3644
_journal_paper_doi               10.1021/ic000082s
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C68 H52 B Cu F24 N4'
_chemical_formula_weight         1455.51
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C) '
_cell_angle_alpha                112.4150(13)
_cell_angle_beta                 105.7480(13)
_cell_angle_gamma                99.6078(11)
_cell_formula_units_Z            2
_cell_length_a                   14.2523(3)
_cell_length_b                   16.0496(4)
_cell_length_c                   17.5801(3)
_cell_measurement_reflns_used    43343
_cell_measurement_temperature    296
_cell_measurement_theta_max      30
_cell_measurement_theta_min      4
_cell_volume                     3408.75(14)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    Xtal_GX (Hall, 1995)
    PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    Direct_methods_(Shelxs97,_Sheldrick,_1997)
_diffrn_ambient_temperature      296
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43343
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.9584
_exptl_absorpt_correction_T_min  0.7060
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_description       plate
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     891
_refine_ls_number_reflns         8774
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.093
_refine_ls_shift/su_max          0.044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1716P)²+5.6815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.253
_reflns_number_gt                7096
_reflns_number_total             8774
_reflns_threshold_expression     >2.0σ(I)
_cod_data_source_file            ic000082s_1.cif
_cod_data_source_block           '[Cu(DIPP)2]TFPB'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3408.7(3)
_cod_original_formula_sum        'C68 H52 B1 Cu1 F24 N4'
_cod_database_code               4321199
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
Cu 0.77055(6) 0.52667(5) -0.29681(4) 0.0632(4) Uani ?
F(331) 0.2798(8) 0.3426(5) -0.3282(5) 0.195(5) Uani ?
F(332) 0.2212(6) 0.3860(6) -0.2346(8) 0.205(7) Uani ?
F(333) 0.3562(5) 0.4715(4) 0.7854(5) 0.171(4) Uani ?
F(351) 0.6467(8) 0.4497(7) -0.0034(9) 0.309(8) Uani ?
F(352) 0.3272(5) 0.6626(14) 0.0570(6) 0.357(12) Uani ?
F(353) 0.6248(5) 0.3524(7) 0.0346(6) 0.211(5) Uani ?
F(431) 0.0595(4) 0.8343(5) 0.2422(4) 0.138(4) Uani ?
F(432) 0.1086(5) 0.8618(10) 0.1536(6) 0.235(8) Uani ?
F(433) 0.1211(5) 0.9711(5) 0.2706(8) 0.268(7) Uani ?
F(451) 0.1575(8) 0.1673(8) 0.0977(4) 0.214(7) Uani ?
F(452) 0.1591(9) 0.0354(6) 0.0496(4) 0.255(6) Uani ?
F(453) 0.2846(5) 0.1453(7) 0.0938(4) 0.192(5) Uani ?
F(531) 0.2882(4) -0.0351(5) -0.6026(3) 0.140(3) Uani ?
F(532) 0.4103(4) 0.0411(5) -0.4845(3) 0.139(3) Uani ?
F(533) 0.3047(7) 0.1074(6) -0.5261(7) 0.213(7) Uani ?
F(551) -0.0648(4) -0.1574(4) -0.4853(4) 0.141(3) Uani ?
F(552) -0.0467(5) -0.1715(5) -0.6035(4) 0.185(4) Uani ?
F(553) 0.0078(5) -0.2492(4) -0.5396(5) 0.157(3) Uani ?
F(631) 0.3285(10) -0.1547(8) -0.0764(9) 0.295(11) Uani ?
F(632) 0.3553(8) -0.2572(5) -0.1696(5) 0.194(5) Uani ?
F(633) 0.4658(6) -0.1707(7) -0.0615(7) 0.208(6) Uani ?
F(651) 0.3477(6) 0.0857(7) 0.2378(6) 0.183(6) Uani ?
F(652) 0.4294(7) 0.0546(13) 0.3279(8) 0.286(13) Uani ?
F(653) 0.3417(8) 0.9540(7) 0.2125(13) 0.318(13) Uani ?
N(11) 0.7266(4) 0.3865(4) -0.3888(3) 0.063(2) Uani ?
N(21) 0.8736(4) 0.5657(3) -0.1728(3) 0.063(2) Uani ?
N(112) 0.8120(4) 0.5486(4) -0.3896(3) 0.073(2) Uani ?
N(212) 0.6846(4) 0.5812(3) -0.2281(3) 0.061(2) Uani ?
C(12) 0.6842(5) 0.3077(5) -0.3859(5) 0.079(3) Uani ?
C(13) 0.6612(7) 0.2179(6) -0.4572(6) 0.107(4) Uani ?
C(14) 0.6863(7) 0.2118(6) -0.5280(6) 0.104(4) Uani ?
C(15) 0.7325(6) 0.2919(6) -0.5321(4) 0.091(4) Uani ?
C(16) 0.7607(10) 0.2893(9) -0.6039(6) 0.128(6) Uani ?
C(17) 0.8053(12) 0.3700(10) -0.6036(6) 0.151(7) Uani ?
C(18) 0.8252(10) 0.4625(8) -0.5319(6) 0.128(6) Uani ?
C(19) 0.8743(15) 0.5485(11) -0.5252(10) 0.200(10) Uani ?
C(22) 0.9688(5) 0.5614(5) -0.1459(4) 0.078(3) Uani ?
C(23) 1.0240(7) 0.5865(7) -0.0574(6) 0.105(4) Uani ?
C(24) 0.9797(7) 0.6154(6) 0.0039(5) 0.104(4) Uani ?
C(25) 0.8808(7) 0.6223(5) -0.0202(4) 0.081(3) Uani ?
C(26) 0.8286(9) 0.6538(5) 0.0390(5) 0.097(4) Uani ?
C(27) 0.7335(8) 0.6596(5) 0.0107(5) 0.094(4) Uani ?
C(28) 0.6814(6) 0.6366(4) -0.0791(4) 0.075(3) Uani ?
C(29) 0.5852(7) 0.6454(5) -0.1111(6) 0.097(4) Uani ?
C(31) 0.3539(4) 0.1844(4) -0.1894(3) 0.048(2) Uani ?
C(32) 0.3106(4) 0.2397(4) -0.2245(4) 0.057(2) Uani ?
C(33) 0.3604(5) 0.3329(4) -0.1994(4) 0.063(3) Uani ?
C(34) 0.4592(5) 0.3755(4) -0.1369(5) 0.074(3) Uani ?
C(35) 0.5043(5) 0.3226(4) -0.1002(4) 0.069(2) Uani ?
C(36) 0.4522(4) 0.2291(4) -0.1260(3) 0.056(2) Uani ?
C(41) 0.2048(4) 0.0820(4) -0.1741(3) 0.049(2) Uani ?
C(42) 0.1074(4) 0.0880(4) -0.2100(3) 0.056(2) Uani ?
C(43) 0.0404(4) 0.1003(5) -0.1653(4) 0.068(3) Uani ?
C(44) 0.0682(5) 0.1050(5) -0.0816(4) 0.073(3) Uani ?
C(45) 0.1630(4) 0.1011(4) -0.0435(4) 0.062(3) Uani ?
C(46) 0.2306(4) 0.0915(4) -0.0882(3) 0.056(2) Uani ?
C(51) 0.2335(4) 0.0251(3) -0.3331(3) 0.049(2) Uani ?
C(52) 0.2855(4) 0.0495(4) -0.3820(3) 0.056(2) Uani ?
C(53) 0.2484(5) 0.0043(5) -0.4739(4) 0.065(3) Uani ?
C(54) 0.1555(5) -0.0654(5) -0.5213(4) 0.072(3) Uani ?
C(55) 0.1017(4) -0.0898(4) -0.4754(4) 0.064(2) Uani ?
C(56) 0.1406(4) -0.0484(4) -0.3836(4) 0.057(2) Uani ?
C(61) 0.3607(4) 0.0110(4) -0.2040(3) 0.050(2) Uani ?
C(62) 0.3416(4) -0.0525(4) -0.1705(4) 0.057(2) Uani ?
C(63) 0.4070(5) -0.1063(4) -0.1563(4) 0.066(3) Uani ?
C(64) 0.4911(5) -0.1008(5) -0.1806(5) 0.076(3) Uani ?
C(65) 0.5097(5) -0.0405(5) -0.2174(4) 0.071(3) Uani ?
C(66) 0.4477(4) 0.0142(4) -0.2273(4) 0.061(3) Uani ?
C(110) 0.8900(15) 0.6329(10) -0.4553(10) 0.199(11) Uani ?
C(111) 0.8552(9) 0.6304(6) -0.3876(6) 0.113(5) Uani ?
C(113) 0.7957(6) 0.4644(6) -0.4606(4) 0.080(3) Uani ?
C(114) 0.7508(5) 0.3794(5) -0.4599(4) 0.069(3) Uani ?
C(115) 0.6639(7) 0.3174(5) -0.3030(6) 0.095(4) Uani ?
C(116) 0.4438(11) 0.7328(13) 0.3212(11) 0.221(10) Uani ?
C(117) 0.2649(15) 0.7170(16) 0.2499(11) 0.227(15) Uani ?
C(118) 0.8725(12) 0.7229(7) -0.3068(8) 0.143(7) Uani ?
C(119) 0.1959(15) 0.2211(11) 0.3400(12) 0.210(12) Uani ?
C(120) 0.0127(15) 0.2201(12) 0.2633(13) 0.230(12) Uani ?
C(210) 0.5405(6) 0.6228(6) -0.1974(6) 0.096(4) Uani ?
C(211) 0.5917(5) 0.5906(5) -0.2563(5) 0.073(3) Uani ?
C(213) 0.7288(5) 0.6039(4) -0.1413(4) 0.061(3) Uani ?
C(214) 0.8293(5) 0.5964(4) -0.1110(4) 0.062(2) Uani ?
C(215) 1.0144(6) 0.5273(7) -0.2167(5) 0.100(4) Uani ?
C(216) 1.0037(10) 0.4221(9) -0.2473(9) 0.170(8) Uani ?
C(217) 0.1244(8) 0.5834(10) 0.8108(9) 0.161(8) Uani ?
C(218) 0.5434(6) 0.5676(6) -0.3524(5) 0.096(4) Uani ?
C(219) 0.4479(10) 0.4796(11) 0.5979(8) 0.175(7) Uani ?
C(220) 0.4813(12) 0.3491(11) 0.3650(9) 0.174(9) Uani ?
C(331) 0.3099(6) 0.3850(5) 0.7576(7) 0.094(4) Uani ?
C(351) 0.6094(6) 0.3660(7) -0.0338(6) 0.098(4) Uani ?
C(431) 0.0616(6) 0.8914(9) 0.2072(6) 0.109(5) Uani ?
C(451) 0.1918(6) 0.1057(7) 0.0447(5) 0.089(4) Uani ?
C(531) 0.3127(6) 0.0340(7) -0.5209(5) 0.099(4) Uani ?
C(551) -0.0003(6) -0.1655(6) -0.5261(5) 0.088(3) Uani ?
C(631) 0.3853(7) -0.1685(6) -0.1166(6) 0.091(4) Uani ?
C(651) 0.4020(8) 0.0364(9) 0.2460(8) 0.116(6) Uani ?
B 0.2869(4) 0.0743(4) -0.2245(4) 0.049(2) Uani ?
H(13) 0.6291 0.1635 -0.4556 0.1390 Uiso calc
H(14) 0.6722 0.1526 -0.5744 0.1360 Uiso calc
H(16) 0.7484 0.2315 -0.6515 0.1670 Uiso calc
H(17) 0.8241 0.3666 -0.6511 0.1970 Uiso calc
H(19) 0.8974 0.5490 -0.5698 0.2590 Uiso calc
H(23) 1.0906 0.5835 -0.0403 0.1370 Uiso calc
H(24) 1.0160 0.6308 0.0626 0.1350 Uiso calc
H(26) 0.8612 0.6708 0.0987 0.1260 Uiso calc
H(27) 0.7011 0.6791 0.0509 0.1220 Uiso calc
H(29) 0.5512 0.6671 -0.0728 0.1260 Uiso calc
H(32) 0.2446 0.2125 -0.2669 0.0730 Uiso calc
H(34) 0.4942 0.4378 -0.1201 0.0960 Uiso calc
H(36) 0.4842 0.1955 -0.1000 0.0730 Uiso calc
H(42) 0.0865 0.0835 -0.2668 0.0730 Uiso calc
H(44) 0.0227 0.1107 -0.0520 0.0960 Uiso calc
H(46) 0.2958 0.0915 -0.0595 0.0720 Uiso calc
H(52) 0.3474 0.0978 -0.3520 0.0730 Uiso calc
H(54) 0.1300 -0.0950 -0.5828 0.0940 Uiso calc
H(56) 0.1040 -0.0699 -0.3547 0.0750 Uiso calc
H(62) 0.2831 -0.0600 -0.1567 0.0740 Uiso calc
H(64) 0.5343 -0.1368 -0.1726 0.0990 Uiso calc
H(66) 0.4638 0.0555 -0.2505 0.0790 Uiso calc
H(110) 0.9224 0.6900 -0.4523 0.2600 Uiso calc
H(115) 0.6768 0.3849 -0.2661 0.1240 Uiso calc
H(118) 0.8509 0.7079 -0.2639 0.1860 Uiso calc
H(11A) 0.4525 0.7991 0.3409 0.2860 Uiso calc
H(11B) 0.4583 0.7079 0.2681 0.2860 Uiso calc
H(11C) 0.4899 0.7235 0.3664 0.2860 Uiso calc
H(11D) 0.1982 0.6999 0.2521 0.2930 Uiso calc
H(11E) 0.2604 0.6884 0.1896 0.2930 Uiso calc
H(11F) 0.2907 0.7845 0.2741 0.2930 Uiso calc
H(11G) 0.2660 0.2603 0.3697 0.2730 Uiso calc
H(11H) 0.1903 0.1649 0.2903 0.2730 Uiso calc
H(11I) 0.1732 0.2042 0.3803 0.2730 Uiso calc
H(12A) 0.0006 0.1730 0.2836 0.3000 Uiso calc
H(12B) -0.0069 0.1898 0.2002 0.3000 Uiso calc
H(12C) -0.0270 0.2620 0.2792 0.3000 Uiso calc
H(210) 0.4757 0.6284 -0.2184 0.1240 Uiso calc
H(215) 0.9738 0.5339 -0.2677 0.1290 Uiso calc
H(218) 0.5938 0.5522 -0.3796 0.1250 Uiso calc
H(21A) 1.0443 0.4133 -0.1992 0.2210 Uiso calc
H(21B) 1.0270 0.3997 -0.2957 0.2210 Uiso calc
H(21C) 0.9333 0.3872 -0.2662 0.2210 Uiso calc
H(21D) 0.1319 0.6498 0.8380 0.2090 Uiso calc
H(21E) 0.1430 0.5679 0.7597 0.2090 Uiso calc
H(21F) 0.1682 0.5680 0.8523 0.2090 Uiso calc
H(21G) 0.4673 0.4256 0.5994 0.2280 Uiso calc
H(21H) 0.4182 0.4683 0.5376 0.2280 Uiso calc
H(21I) 0.3989 0.4901 0.6259 0.2280 Uiso calc
H(22A) 0.5358 0.3360 0.3448 0.2260 Uiso calc
H(22B) 0.4217 0.2945 0.3315 0.2260 Uiso calc
H(22C) 0.5019 0.3639 0.4265 0.2260 Uiso calc
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
N(112) Cu N(212) 132.8(2) ?
N(112) Cu N(21) 122.6(2) ?
N(212) Cu N(21) 82.76(19) ?
N(112) Cu N(11) 82.6(2) ?
N(212) Cu N(11) 123.09(19) ?
N(21) Cu N(11) 117.60(19) ?
C(12) N(11) C(114) 119.1(5) ?
C(12) N(11) Cu 130.5(4) ?
C(114) N(11) Cu 110.4(4) ?
C(22) N(21) C(214) 118.5(5) ?
C(22) N(21) Cu 131.4(4) ?
C(214) N(21) Cu 110.0(4) ?
C(111) N(112) C(113) 120.0(6) ?
C(111) N(112) Cu 128.8(5) ?
C(113) N(112) Cu 111.1(4) ?
C(211) N(212) C(213) 118.2(5) ?
C(211) N(212) Cu 130.3(4) ?
C(213) N(212) Cu 111.3(4) ?
N(11) C(12) C(13) 120.8(7) ?
N(11) C(12) C(115) 117.9(6) ?
C(13) C(12) C(115) 121.2(7) ?
C(14) C(13) C(12) 119.5(8) ?
C(13) C(14) C(15) 121.1(7) ?
C(14) C(15) C(114) 116.6(7) ?
C(14) C(15) C(16) 123.3(8) ?
C(114) C(15) C(16) 120.1(9) ?
C(17) C(16) C(15) 120.2(9) ?
C(16) C(17) C(18) 122.6(9) ?
C(19) C(18) C(113) 117.2(9) ?
C(19) C(18) C(17) 125.9(9) ?
C(113) C(18) C(17) 116.8(10) ?
C(110) C(19) C(18) 122.3(9) ?
N(21) C(22) C(23) 122.0(7) ?
N(21) C(22) C(215) 116.4(6) ?
C(23) C(22) C(215) 121.5(7) ?
C(24) C(23) C(22) 119.7(8) ?
C(23) C(24) C(25) 120.8(7) ?
C(24) C(25) C(26) 125.2(7) ?
C(24) C(25) C(214) 116.6(7) ?
C(26) C(25) C(214) 118.2(8) ?
C(27) C(26) C(25) 121.6(7) ?
C(26) C(27) C(28) 121.3(7) ?
C(29) C(28) C(213) 116.6(7) ?
C(29) C(28) C(27) 123.7(7) ?
C(213) C(28) C(27) 119.7(7) ?
C(210) C(29) C(28) 120.5(7) ?
C(36) C(31) C(32) 115.6(5) ?
C(36) C(31) B 125.4(5) ?
C(32) C(31) B 118.9(4) ?
C(33) C(32) C(31) 123.4(5) ?
C(32) C(33) C(34) 119.8(6) ?
C(32) C(33) C(331) 119.7(6) ?
C(34) C(33) C(331) 120.4(6) ?
C(35) C(34) C(33) 118.2(5) ?
C(34) C(35) C(36) 120.9(5) ?
C(34) C(35) C(351) 119.4(6) ?
C(36) C(35) C(351) 119.7(7) ?
C(31) C(36) C(35) 122.0(6) ?
C(46) C(41) C(42) 114.5(5) ?
C(46) C(41) B 122.2(4) ?
C(42) C(41) B 123.1(4) ?
C(43) C(42) C(41) 123.2(5) ?
C(42) C(43) C(44) 119.9(5) ?
C(42) C(43) C(431) 120.1(6) ?
C(44) C(43) C(431) 119.9(6) ?
C(45) C(44) C(43) 118.8(5) ?
C(44) C(45) C(46) 120.6(5) ?
C(44) C(45) C(451) 118.6(6) ?
C(46) C(45) C(451) 120.8(6) ?
C(45) C(46) C(41) 122.9(5) ?
C(52) C(51) C(56) 115.1(5) ?
C(52) C(51) B 120.0(4) ?
C(56) C(51) B 124.7(4) ?
C(53) C(52) C(51) 122.5(5) ?
C(54) C(53) C(52) 120.8(5) ?
C(54) C(53) C(531) 120.8(5) ?
C(52) C(53) C(531) 118.4(5) ?
C(55) C(54) C(53) 118.1(5) ?
C(54) C(55) C(56) 121.4(5) ?
C(54) C(55) C(551) 118.9(5) ?
C(56) C(55) C(551) 119.7(5) ?
C(55) C(56) C(51) 121.9(5) ?
C(62) C(61) C(66) 114.8(5) ?
C(62) C(61) B 125.5(5) ?
C(66) C(61) B 119.5(4) ?
C(61) C(62) C(63) 122.7(5) ?
C(64) C(63) C(62) 120.0(5) ?
C(64) C(63) C(631) 120.0(6) ?
C(62) C(63) C(631) 120.0(6) ?
C(63) C(64) C(65) 118.3(6) ?
C(66) C(65) C(64) 120.9(5) ?
C(66) C(65) C(651) 120.7(6) ?
C(64) C(65) C(651) 118.4(6) ?
C(65) C(66) C(61) 123.2(5) ?
C(19) C(110) C(111) 117.8(11) ?
N(112) C(111) C(110) 121.5(9) ?
N(112) C(111) C(118) 118.4(6) ?
C(110) C(111) C(118) 120.0(9) ?
N(112) C(113) C(114) 118.3(5) ?
N(112) C(113) C(18) 121.0(8) ?
C(114) C(113) C(18) 120.6(7) ?
N(11) C(114) C(15) 122.9(7) ?
N(11) C(114) C(113) 117.4(5) ?
C(15) C(114) C(113) 119.7(7) ?
C(116) C(115) C(117) 108.6(13) ?
C(116) C(115) C(12) 113.5(9) ?
C(117) C(115) C(12) 111.9(8) ?
C(111) C(118) C(120) 109.6(11) ?
C(111) C(118) C(119) 107.5(11) ?
C(120) C(118) C(119) 112.0(12) ?
C(29) C(210) C(211) 120.3(8) ?
N(212) C(211) C(210) 121.1(7) ?
N(212) C(211) C(218) 118.3(5) ?
C(210) C(211) C(218) 120.6(7) ?
N(212) C(213) C(28) 123.3(6) ?
N(212) C(213) C(214) 118.0(5) ?
C(28) C(213) C(214) 118.7(6) ?
N(21) C(214) C(25) 122.3(6) ?
N(21) C(214) C(213) 117.2(5) ?
C(25) C(214) C(213) 120.5(6) ?
C(217) C(215) C(22) 114.2(8) ?
C(217) C(215) C(216) 110.4(9) ?
C(22) C(215) C(216) 110.0(8) ?
C(211) C(218) C(220) 112.7(8) ?
C(211) C(218) C(219) 111.9(8) ?
C(220) C(218) C(219) 110.9(10) ?
F(333) C(331) F(331) 109.1(9) ?
F(333) C(331) F(332) 103.4(8) ?
F(331) C(331) F(332) 99.3(9) ?
F(333) C(331) C(33) 117.7(7) ?
F(331) C(331) C(33) 113.4(7) ?
F(332) C(331) C(33) 112.0(7) ?
F(352) C(351) F(351) 101.7(11) ?
F(352) C(351) F(353) 99.1(12) ?
F(351) C(351) F(353) 103.0(10) ?
F(352) C(351) C(35) 115.9(8) ?
F(351) C(351) C(35) 118.1(10) ?
F(353) C(351) C(35) 116.3(7) ?
F(433) C(431) F(431) 104.8(9) ?
F(433) C(431) F(432) 107.3(9) ?
F(431) C(431) F(432) 104.0(10) ?
F(433) C(431) C(43) 110.8(9) ?
F(431) C(431) C(43) 114.8(7) ?
F(432) C(431) C(43) 114.4(8) ?
F(452) C(451) F(453) 110.9(9) ?
F(452) C(451) F(451) 101.8(8) ?
F(453) C(451) F(451) 95.1(9) ?
F(452) C(451) C(45) 117.1(8) ?
F(453) C(451) C(45) 116.4(6) ?
F(451) C(451) C(45) 112.4(7) ?
F(533) C(531) F(532) 110.8(8) ?
F(533) C(531) F(531) 108.8(8) ?
F(532) C(531) F(531) 100.7(7) ?
F(533) C(531) C(53) 113.4(8) ?
F(532) C(531) C(53) 111.6(6) ?
F(531) C(531) C(53) 110.9(7) ?
F(552) C(551) F(553) 106.4(7) ?
F(552) C(551) F(551) 107.0(8) ?
F(553) C(551) F(551) 102.3(7) ?
F(552) C(551) C(55) 113.3(6) ?
F(553) C(551) C(55) 112.2(7) ?
F(551) C(551) C(55) 114.7(6) ?
F(631) C(631) F(632) 107.6(10) ?
F(631) C(631) F(633) 104.0(10) ?
F(632) C(631) F(633) 95.4(7) ?
F(631) C(631) C(63) 117.9(6) ?
F(632) C(631) C(63) 114.8(7) ?
F(633) C(631) C(63) 114.5(8) ?
F(651) C(651) F(653) 105.4(11) ?
F(651) C(651) F(652) 104.6(11) ?
F(653) C(651) F(652) 99.0(11) ?
F(651) C(651) C(65) 120.4(8) ?
F(653) C(651) C(65) 113.4(10) ?
F(652) C(651) C(65) 111.5(9) ?
C(41) B C(61) 113.4(4) ?
C(41) B C(31) 104.8(4) ?
C(61) B C(31) 111.5(4) ?
C(41) B C(51) 114.1(4) ?
C(61) B C(51) 104.7(4) ?
C(31) B C(51) 108.4(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu N(112) 2.007(5) ?
Cu N(212) 2.020(5) ?
Cu N(21) 2.053(5) ?
Cu N(11) 2.068(5) ?
F(331) C(331) 1.301(11) ?
F(332) C(331) 1.311(10) ?
F(333) C(331) 1.267(9) ?
F(351) C(351) 1.197(11) ?
F(352) C(351) 1.178(12) ?
F(353) C(351) 1.272(10) ?
F(431) C(431) 1.283(11) ?
F(432) C(431) 1.292(11) ?
F(433) C(431) 1.279(12) ?
F(451) C(451) 1.338(11) ?
F(452) C(451) 1.189(10) ?
F(453) C(451) 1.257(9) ?
F(531) C(531) 1.342(9) ?
F(532) C(531) 1.329(9) ?
F(533) C(531) 1.237(11) ?
F(551) C(551) 1.306(9) ?
F(552) C(551) 1.299(9) ?
F(553) C(551) 1.302(10) ?
F(631) C(631) 1.205(9) ?
F(632) C(631) 1.283(10) ?
F(633) C(631) 1.300(10) ?
F(651) C(651) 1.215(10) ?
F(652) C(651) 1.284(13) ?
F(653) C(651) 1.260(13) ?
N(11) C(12) 1.333(8) ?
N(11) C(114) 1.355(8) ?
N(21) C(22) 1.334(8) ?
N(21) C(214) 1.375(7) ?
N(112) C(111) 1.336(9) ?
N(112) C(113) 1.374(9) ?
N(212) C(211) 1.337(8) ?
N(212) C(213) 1.356(7) ?
C(12) C(13) 1.412(10) ?
C(12) C(115) 1.517(10) ?
C(13) C(14) 1.359(13) ?
C(14) C(15) 1.381(12) ?
C(15) C(114) 1.410(9) ?
C(15) C(16) 1.414(13) ?
C(16) C(17) 1.341(15) ?
C(17) C(18) 1.454(15) ?
C(18) C(19) 1.385(16) ?
C(18) C(113) 1.418(10) ?
C(19) C(110) 1.369(17) ?
C(22) C(23) 1.399(10) ?
C(22) C(215) 1.520(10) ?
C(23) C(24) 1.364(12) ?
C(24) C(25) 1.394(12) ?
C(25) C(26) 1.428(11) ?
C(25) C(214) 1.421(9) ?
C(26) C(27) 1.343(12) ?
C(27) C(28) 1.417(11) ?
C(28) C(29) 1.387(11) ?
C(28) C(213) 1.417(8) ?
C(29) C(210) 1.348(12) ?
C(31) C(36) 1.388(7) ?
C(31) C(32) 1.394(8) ?
C(31) B 1.644(8) ?
C(32) C(33) 1.381(8) ?
C(33) C(34) 1.387(9) ?
C(33) C(331) 1.475(10) ?
C(34) C(35) 1.386(9) ?
C(35) C(36) 1.392(8) ?
C(35) C(351) 1.475(10) ?
C(41) C(46) 1.394(7) ?
C(41) C(42) 1.396(7) ?
C(41) B 1.642(8) ?
C(42) C(43) 1.386(8) ?
C(43) C(44) 1.384(9) ?
C(43) C(431) 1.495(10) ?
C(44) C(45) 1.360(9) ?
C(45) C(46) 1.391(8) ?
C(45) C(451) 1.461(9) ?
C(51) C(52) 1.397(7) ?
C(51) C(56) 1.405(7) ?
C(51) B 1.645(7) ?
C(52) C(53) 1.389(8) ?
C(53) C(54) 1.376(8) ?
C(53) C(531) 1.522(9) ?
C(54) C(55) 1.368(8) ?
C(55) C(56) 1.387(8) ?
C(55) C(551) 1.505(9) ?
C(61) C(62) 1.384(7) ?
C(61) C(66) 1.405(8) ?
C(61) B 1.643(8) ?
C(62) C(63) 1.409(8) ?
C(63) C(64) 1.378(9) ?
C(63) C(631) 1.458(10) ?
C(64) C(65) 1.382(9) ?
C(65) C(66) 1.368(8) ?
C(65) C(651) 1.478(10) ?
C(110) C(111) 1.421(13) ?
C(111) C(118) 1.536(13) ?
C(113) C(114) 1.413(10) ?
C(115) C(116) 1.494(14) ?
C(115) C(117) 1.508(16) ?
C(116) C(115) 1.494(14) ?
C(117) C(115) 1.508(16) ?
C(118) C(120) 1.54(2) ?
C(118) C(119) 1.576(18) ?
C(119) C(118) 1.576(18) ?
C(120) C(118) 1.54(2) ?
C(210) C(211) 1.413(10) ?
C(211) C(218) 1.508(10) ?
C(213) C(214) 1.428(9) ?
C(215) C(217) 1.513(13) ?
C(215) C(216) 1.530(15) ?
C(217) C(215) 1.513(13) ?
C(218) C(220) 1.516(14) ?
C(218) C(219) 1.544(14) ?
C(219) C(218) 1.544(14) ?
C(220) C(218) 1.516(14) ?
C(331) F(331) 1.301(11) ?
C(331) F(332) 1.311(10) ?
C(331) C(33) 1.475(10) ?
C(351) F(352) 1.178(12) ?
C(431) C(43) 1.495(10) ?
C(651) F(653) 1.260(13) ?
C(651) C(65) 1.478(10) ?
