#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/35/4323564.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_4323564
loop_
_publ_author_name
'Michèle K. Eggleston'
'Phillip E. Fanwick'
'Alexander J. Pallenberg'
'David R. McMillin'
_publ_contact_author
;
     David R. McMillin
     Department of Chemistry
     Purdue University
     W. Lafayette
     IN 47907-1393
     USA
;
_publ_contact_author_email       mcmillin@.vm.cc.purdue.edu
_publ_contact_author_fax         '(317) 494 0239'
_publ_contact_author_phone       '(317) 494 5452'
_publ_section_title
;
 A Twist on the Copper Center in the Crystal Structure of [Cu(dnpp)2]PF6
 and the Charge-Transfer Excited State? (dnpp =
 2,9-Dineopentyl-1,10-phenanthroline)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4007
_journal_page_last               4010
_journal_paper_doi               10.1021/ic970135e
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C44 H56 Cu F6 N4 P'
_chemical_formula_weight         849.47
_chemical_name_systematic
;2,9-dineopentyl-1,10-phenanthroline copper(I)
pentaflourophosphate
;
_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 Vol C Tables 4.2.6.8 and 6.1.1.4'
_audit_creation_date             10-06-96
_audit_creation_method           from_MolEN_and_SHELXL
_cell_angle_alpha                79.376(7)
_cell_angle_beta                 86.989(7)
_cell_angle_gamma                69.981(7)
_cell_formula_units_Z            2
_cell_length_a                   10.2755(10)
_cell_length_b                   13.9750(12)
_cell_length_c                   16.4354(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      45
_cell_measurement_theta_min      40
_cell_volume                     2179.4(3)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX93_(Sheldrick,_1993)
_computing_structure_solution    PATTY_(DIRDIF92,_Beurskins,_1992)
_diffrn_ambient_temperature      296
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       Enraf_Nonius_CAD4
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6884
_diffrn_reflns_theta_max         62.30
_diffrn_reflns_theta_min         2.61
_diffrn_standards_interval_time  83
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  1.0121
_exptl_absorpt_correction_T_min  0.5563
_exptl_absorpt_correction_type   refined_empirical_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_description       plate
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_obs   1.007
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         6884
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.081
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0851P)²+1.1203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.159
_refine_ls_wR_factor_obs         0.131
_reflns_number_observed          5112
_reflns_number_total             6884
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            ic970135e.cif
_cod_data_source_block           CUDNPP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (4 times).

'_geom_bond_publ_flag' value 'NO'
changed to 'no' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (66
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (159 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0851P)^2^+1.1203P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0851P)^2^+1.1203P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2179.4(4)
_cod_original_formula_sum        'C44 H56 Cu1 F6 N4 P1'
_cod_database_code               4323564
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 0.26750(5) 0.25492(4) 0.24976(3) 0.04087(17) Uani ?
P 0.2629(2) 0.75322(9) 0.26068(8) 0.0782(5) Uani ?
F(1A) 0.250(2) 0.6711(8) 0.3370(10) 0.141(7) Uani ?
F(1B) 0.188(2) 0.6781(13) 0.3050(8) 0.124(7) Uani ?
F(2A) 0.2470(18) 0.8249(14) 0.3274(13) 0.137(9) Uani ?
F(2B) 0.172(3) 0.8431(10) 0.3020(13) 0.200(10) Uani ?
F(3A) 0.369(2) 0.7129(17) 0.3326(8) 0.217(12) Uani ?
F(3B) 0.4191(11) 0.7178(15) 0.2725(12) 0.187(8) Uani ?
F(4A) 0.343(2) 0.6639(8) 0.2181(10) 0.137(6) Uani ?
F(4B) 0.293(3) 0.6802(15) 0.1959(12) 0.178(11) Uani ?
F(5A) 0.1074(10) 0.7893(18) 0.2562(10) 0.189(8) Uani ?
F(5B) 0.1615(17) 0.7872(16) 0.1868(9) 0.192(8) Uani ?
F(6A) 0.345(2) 0.8199(14) 0.2140(9) 0.142(10) Uani ?
F(6B) 0.270(3) 0.8408(10) 0.1883(12) 0.164(8) Uani ?
N(11) 0.4157(2) 0.1590(2) 0.1841(2) 0.0398(10) Uani ?
N(21) 0.2509(2) 0.3103(2) 0.35884(15) 0.0364(8) Uani ?
N(110) 0.2703(3) 0.3661(2) 0.14806(15) 0.0392(10) Uani ?
N(210) 0.1245(2) 0.1906(2) 0.3052(2) 0.0368(8) Uani ?
C(12) 0.4738(3) 0.0560(3) 0.1995(2) 0.0488(12) Uani ?
C(13) 0.5502(4) 0.0030(3) 0.1383(3) 0.0673(14) Uani ?
C(14) 0.5739(4) 0.0569(4) 0.0642(3) 0.0748(18) Uani ?
C(15) 0.5414(5) 0.2272(5) -0.0279(3) 0.078(2) Uani ?
C(16) 0.4848(5) 0.3302(5) -0.0405(3) 0.077(2) Uani ?
C(17) 0.3328(4) 0.4891(4) 0.0098(3) 0.0688(16) Uani ?
C(18) 0.2450(4) 0.5320(3) 0.0676(2) 0.0629(16) Uani ?
C(19) 0.2097(4) 0.4697(3) 0.1361(2) 0.0467(12) Uani ?
C(22) 0.3030(4) 0.3783(3) 0.3799(2) 0.0467(12) Uani ?
C(23) 0.2581(4) 0.4224(3) 0.4507(3) 0.0641(16) Uani ?
C(24) 0.1643(4) 0.3928(4) 0.5016(3) 0.0706(14) Uani ?
C(25) 0.0137(4) 0.2831(4) 0.5338(2) 0.0713(17) Uani ?
C(26) -0.0324(4) 0.2125(4) 0.5129(2) 0.0702(17) Uani ?
C(27) -0.0400(4) 0.1026(3) 0.4103(3) 0.0618(16) Uani ?
C(28) -0.0028(4) 0.0745(3) 0.3360(3) 0.0585(14) Uani ?
C(29) 0.0756(3) 0.1225(2) 0.2812(2) 0.0461(12) Uani ?
C(111) 0.4338(3) 0.2123(3) 0.1087(2) 0.0445(12) Uani ?
C(112) 0.5179(4) 0.1647(4) 0.0473(2) 0.0595(14) Uani ?
C(113) 0.3955(4) 0.3814(4) 0.0193(2) 0.0581(14) Uani ?
C(114) 0.3637(3) 0.3236(3) 0.0917(2) 0.0420(12) Uani ?
C(121) 0.4503(4) -0.0018(3) 0.2824(3) 0.0606(14) Uani ?
C(122) 0.5733(4) -0.0636(3) 0.3402(3) 0.0680(16) Uani ?
C(123) 0.6729(7) -0.1532(6) 0.3051(4) 0.174(3) Uani ?
C(124) 0.5177(6) -0.1067(4) 0.4203(3) 0.104(3) Uani ?
C(125) 0.6474(8) 0.0058(7) 0.3587(4) 0.143(4) Uani ?
C(191) 0.1107(4) 0.5157(3) 0.1993(2) 0.0515(12) Uani ?
C(192) -0.0442(4) 0.5616(3) 0.1767(3) 0.0596(12) Uani ?
C(193) -0.0873(6) 0.4764(5) 0.1512(4) 0.103(3) Uani ?
C(194) -0.0791(6) 0.6551(5) 0.1085(4) 0.129(3) Uani ?
C(195) -0.1226(5) 0.5895(4) 0.2547(3) 0.091(2) Uani ?
C(211) 0.1535(3) 0.2838(2) 0.4083(2) 0.0392(12) Uani ?
C(212) 0.1104(4) 0.3202(3) 0.4825(2) 0.0538(12) Uani ?
C(213) 0.0056(3) 0.1762(3) 0.4362(2) 0.0526(12) Uani ?
C(214) 0.0930(3) 0.2147(2) 0.3823(2) 0.0398(12) Uani ?
C(221) 0.4064(4) 0.4097(3) 0.3239(2) 0.0621(16) Uani ?
C(222) 0.5581(4) 0.3698(3) 0.3529(3) 0.0670(16) Uani ?
C(223) 0.6440(7) 0.3945(7) 0.2830(5) 0.160(5) Uani ?
C(224) 0.6055(15) 0.2785(19) 0.4155(18) 0.243(16) Uani ?
C(225) 0.575(2) 0.4598(17) 0.3948(15) 0.172(13) Uani ?
C(226) 0.5909(11) 0.2508(9) 0.3542(9) 0.086(5) Uani ?
C(227) 0.5815(15) 0.3900(14) 0.4327(10) 0.093(6) Uani ?
C(291) 0.1125(4) 0.0958(3) 0.1970(2) 0.0555(14) Uani ?
C(292) -0.0016(4) 0.1248(3) 0.1307(3) 0.0629(16) Uani ?
C(293) -0.0771(8) 0.2398(5) 0.1169(4) 0.136(3) Uani ?
C(294) 0.0698(6) 0.0968(5) 0.0510(3) 0.097(3) Uani ?
C(295) -0.1004(6) 0.0645(6) 0.1525(4) 0.124(3) Uani ?
H(13) 0.5848(4) -0.0689(3) 0.1482(3) 0.0870 Uiso ?
H(14) 0.6278(4) 0.0215(4) 0.0248(3) 0.0970 Uiso ?
H(15) 0.5970(5) 0.1954(5) -0.0685(3) 0.1020 Uiso ?
H(16) 0.5039(5) 0.3691(5) -0.0889(3) 0.1000 Uiso ?
H(17) 0.3518(4) 0.5313(4) -0.0366(3) 0.0900 Uiso ?
H(18) 0.2076(4) 0.6036(3) 0.0620(2) 0.0810 Uiso ?
H(23) 0.2921(4) 0.4719(3) 0.4629(3) 0.0830 Uiso ?
H(24) 0.1360(4) 0.4211(4) 0.5493(3) 0.0920 Uiso ?
H(25) -0.0171(4) 0.3088(4) 0.5823(2) 0.0930 Uiso ?
H(26) -0.0902(4) 0.1864(4) 0.5487(2) 0.0910 Uiso ?
H(27) -0.0961(4) 0.0730(3) 0.4446(3) 0.0800 Uiso ?
H(28) -0.0292(4) 0.0229(3) 0.3207(3) 0.0760 Uiso ?
H(12A) 0.4050(4) -0.0493(3) 0.2725(3) 0.0780 Uiso ?
H(12B) 0.3851(4) 0.0480(3) 0.3119(3) 0.0780 Uiso ?
H(12C) 0.733(5) -0.201(3) 0.3484(9) 0.2260 Uiso ?
H(12D) 0.727(5) -0.1280(9) 0.263(3) 0.2260 Uiso ?
H(12E) 0.6218(8) -0.188(3) 0.281(4) 0.2260 Uiso ?
H(12F) 0.5926(9) -0.142(3) 0.4592(9) 0.1340 Uiso ?
H(12G) 0.474(4) -0.154(2) 0.4098(5) 0.1340 Uiso ?
H(12H) 0.451(3) -0.0511(5) 0.4427(13) 0.1340 Uiso ?
H(12I) 0.702(4) 0.020(3) 0.3119(13) 0.1850 Uiso ?
H(12J) 0.707(4) -0.0280(17) 0.406(2) 0.1850 Uiso ?
H(12K) 0.5809(8) 0.0693(17) 0.370(3) 0.1850 Uiso ?
H(19A) 0.1380(4) 0.5700(3) 0.2147(2) 0.0670 Uiso ?
H(19B) 0.1220(4) 0.4626(3) 0.2482(2) 0.0670 Uiso ?
H(19C) -0.064(4) 0.4171(12) 0.1949(10) 0.1340 Uiso ?
H(19D) -0.039(3) 0.457(2) 0.1018(14) 0.1340 Uiso ?
H(19E) -0.1854(8) 0.5016(11) 0.141(2) 0.1340 Uiso ?
H(19F) -0.1777(7) 0.683(2) 0.100(2) 0.1670 Uiso ?
H(19G) -0.035(4) 0.6351(8) 0.0583(8) 0.1670 Uiso ?
H(19H) -0.047(4) 0.7062(15) 0.1237(13) 0.1670 Uiso ?
H(19I) -0.106(3) 0.5283(6) 0.2961(8) 0.1180 Uiso ?
H(19J) -0.2200(6) 0.620(3) 0.2424(6) 0.1180 Uiso ?
H(19K) -0.092(3) 0.638(2) 0.2750(12) 0.1180 Uiso ?
H(22A) 0.3759(4) 0.4847(3) 0.3127(2) 0.0810 Uiso ?
H(22B) 0.4035(4) 0.3874(3) 0.2716(2) 0.0810 Uiso ?
H(22C) 0.620(4) 0.4683(7) 0.268(2) 0.2080 Uiso ?
H(22D) 0.628(5) 0.367(4) 0.2364(13) 0.2080 Uiso ?
H(22E) 0.7401(8) 0.364(4) 0.2988(13) 0.2080 Uiso ?
H(22F) 0.668(17) 0.287(7) 0.453(8) 0.3160 Uiso ?
H(22G) 0.652(19) 0.220(3) 0.3898(19) 0.3160 Uiso ?
H(22H) 0.528(3) 0.268(10) 0.446(9) 0.3160 Uiso ?
H(22I) 0.547(14) 0.524(3) 0.356(3) 0.2240 Uiso ?
H(22J) 0.670(3) 0.442(6) 0.411(8) 0.2240 Uiso ?
H(22K) 0.518(11) 0.467(7) 0.443(5) 0.2240 Uiso ?
H(22L) 0.556(7) 0.2415(9) 0.304(2) 0.1120 Uiso ?
H(22M) 0.547(6) 0.2227(15) 0.401(3) 0.1120 Uiso ?
H(22N) 0.6892(11) 0.2158(12) 0.358(5) 0.1120 Uiso ?
H(22O) 0.512(5) 0.378(6) 0.4703(17) 0.1220 Uiso ?
H(22P) 0.577(9) 0.461(2) 0.4274(13) 0.1220 Uiso ?
H(22Q) 0.671(4) 0.345(5) 0.454(3) 0.1220 Uiso ?
H(29A) 0.1591(4) 0.0215(3) 0.2042(2) 0.0720 Uiso ?
H(29B) 0.1800(4) 0.1277(3) 0.1744(2) 0.0720 Uiso ?
H(29C) -0.127(4) 0.2583(7) 0.1659(11) 0.1760 Uiso ?
H(29D) -0.141(4) 0.2589(7) 0.071(2) 0.1760 Uiso ?
H(29E) -0.0116(9) 0.2755(5) 0.105(3) 0.1760 Uiso ?
H(29F) 0.119(3) 0.0237(6) 0.0589(7) 0.1260 Uiso ?
H(29G) 0.134(3) 0.133(2) 0.0360(13) 0.1260 Uiso ?
H(29H) 0.0017(7) 0.115(3) 0.0077(6) 0.1260 Uiso ?
H(29I) -0.0484(6) -0.0075(7) 0.170(3) 0.1610 Uiso ?
H(29J) -0.156(3) 0.072(3) 0.1048(9) 0.1610 Uiso ?
H(29K) -0.160(3) 0.090(2) 0.196(2) 0.1610 Uiso ?
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(21) Cu N(11) 138.88(10) yes
N(21) Cu N(210) 82.74(10) yes
N(11) Cu N(210) 113.59(10) yes
N(21) Cu N(110) 111.93(10) yes
N(11) Cu N(110) 82.85(11) yes
N(210) Cu N(110) 136.27(10) yes
F(5A) P F(4A) 118.0(12) no
F(5A) P F(3B) 175.4(7) no
F(4A) P F(3B) 65.5(9) no
F(5A) P F(2B) 58.1(9) no
F(4A) P F(2B) 176.1(16) no
F(3B) P F(2B) 118.4(14) no
F(5A) P F(5B) 48.2(6) no
F(4A) P F(5B) 85.7(9) no
F(3B) P F(5B) 136.3(8) no
F(2B) P F(5B) 91.3(13) no
F(5A) P F(3A) 133.8(8) no
F(4A) P F(3A) 90.8(11) no
F(3B) P F(3A) 41.8(6) no
F(2B) P F(3A) 92.2(11) no
F(5B) P F(3A) 176.4(10) no
F(5A) P F(6A) 121.4(12) no
F(4A) P F(6A) 90.8(8) no
F(3B) P F(6A) 60.4(8) no
F(2B) P F(6A) 91.6(11) no
F(5B) P F(6A) 89.7(8) no
F(3A) P F(6A) 91.0(10) no
F(5A) P F(4B) 97.9(12) no
F(4A) P F(4B) 22.5(13) no
F(3B) P F(4B) 86.1(10) no
F(2B) P F(4B) 154.1(17) no
F(5B) P F(4B) 63.5(9) no
F(3A) P F(4B) 113.0(13) no
F(6A) P F(4B) 93.9(7) no
F(5A) P F(6B) 92.4(12) no
F(4A) P F(6B) 96.3(7) no
F(3B) P F(6B) 90.1(9) no
F(2B) P F(6B) 84.3(8) no
F(5B) P F(6B) 59.8(8) no
F(3A) P F(6B) 121.3(12) no
F(6A) P F(6B) 31.0(10) no
F(4B) P F(6B) 87.5(8) no
F(5A) P F(1B) 61.7(8) no
F(4A) P F(1B) 84.6(8) no
F(3B) P F(1B) 116.8(11) no
F(2B) P F(1B) 93.0(9) no
F(5B) P F(1B) 90.5(10) no
F(3A) P F(1B) 88.5(8) no
F(6A) P F(1B) 175.4(9) no
F(4B) P F(1B) 82.0(6) no
F(6B) P F(1B) 150.1(13) no
F(5A) P F(1A) 86.0(8) no
F(4A) P F(1A) 87.7(7) no
F(3B) P F(1A) 91.3(11) no
F(2B) P F(1A) 91.8(7) no
F(5B) P F(1A) 120.9(12) no
F(3A) P F(1A) 58.2(8) no
F(6A) P F(1A) 149.1(12) no
F(4B) P F(1A) 96.3(9) no
F(6B) P F(1A) 176.1(6) no
F(1B) P F(1A) 30.4(8) no
F(5A) P F(2A) 87.4(9) no
F(4A) P F(2A) 152.7(11) no
F(3B) P F(2A) 88.6(8) no
F(2B) P F(2A) 30.9(13) no
F(5B) P F(2A) 120.8(11) no
F(3A) P F(2A) 62.8(9) no
F(6A) P F(2A) 83.1(7) no
F(4B) P F(2A) 174.7(12) no
F(6B) P F(2A) 92.2(10) no
F(1B) P F(2A) 100.7(7) no
F(1A) P F(2A) 84.2(8) no
C(12) N(11) C(111) 119.1(3) no
C(12) N(11) Cu 129.5(2) no
C(111) N(11) Cu 110.3(2) no
C(22) N(21) C(211) 118.7(3) no
C(22) N(21) Cu 129.7(2) no
C(211) N(21) Cu 110.7(2) no
C(19) N(110) C(114) 118.7(3) no
C(19) N(110) Cu 130.2(2) no
C(114) N(110) Cu 110.6(2) no
C(29) N(210) C(214) 118.8(3) no
C(29) N(210) Cu 130.0(2) no
C(214) N(210) Cu 110.6(2) no
N(11) C(12) C(13) 120.6(4) no
N(11) C(12) C(121) 118.4(3) no
C(13) C(12) C(121) 120.9(4) no
C(14) C(13) C(12) 120.1(4) no
C(13) C(14) C(112) 120.5(4) no
C(16) C(15) C(112) 121.1(4) no
C(15) C(16) C(113) 120.9(4) no
C(18) C(17) C(113) 120.4(4) no
C(17) C(18) C(19) 120.7(4) no
N(110) C(19) C(18) 120.2(3) no
N(110) C(19) C(191) 118.3(3) no
C(18) C(19) C(191) 121.4(3) no
N(21) C(22) C(23) 121.2(3) no
N(21) C(22) C(221) 118.4(3) no
C(23) C(22) C(221) 120.4(3) no
C(24) C(23) C(22) 119.9(4) no
C(23) C(24) C(212) 120.3(3) no
C(26) C(25) C(212) 121.0(4) no
C(25) C(26) C(213) 121.1(4) no
C(28) C(27) C(213) 120.3(3) no
C(27) C(28) C(29) 120.8(4) no
N(210) C(29) C(28) 120.2(3) no
N(210) C(29) C(291) 118.2(3) no
C(28) C(29) C(291) 121.6(3) no
N(11) C(111) C(112) 123.0(4) no
N(11) C(111) C(114) 118.3(3) no
C(112) C(111) C(114) 118.7(3) no
C(14) C(112) C(111) 116.3(4) no
C(14) C(112) C(15) 124.0(4) no
C(111) C(112) C(15) 119.7(4) no
C(114) C(113) C(17) 116.2(4) no
C(114) C(113) C(16) 120.1(4) no
C(17) C(113) C(16) 123.7(4) no
N(110) C(114) C(113) 123.5(3) no
N(110) C(114) C(111) 117.5(3) no
C(113) C(114) C(111) 119.1(3) no
C(12) C(121) C(122) 119.5(3) no
C(125) C(122) C(123) 110.1(6) no
C(125) C(122) C(124) 108.5(5) no
C(123) C(122) C(124) 108.0(5) no
C(125) C(122) C(121) 110.2(4) no
C(123) C(122) C(121) 112.2(4) no
C(124) C(122) C(121) 107.7(4) no
C(19) C(191) C(192) 118.3(3) no
C(194) C(192) C(195) 110.3(4) no
C(194) C(192) C(193) 110.2(5) no
C(195) C(192) C(193) 107.5(4) no
C(194) C(192) C(191) 113.2(4) no
C(195) C(192) C(191) 107.5(3) no
C(193) C(192) C(191) 107.9(4) no
N(21) C(211) C(212) 123.0(3) no
N(21) C(211) C(214) 118.0(3) no
C(212) C(211) C(214) 119.1(3) no
C(24) C(212) C(211) 116.8(4) no
C(24) C(212) C(25) 123.8(4) no
C(211) C(212) C(25) 119.5(4) no
C(214) C(213) C(27) 116.4(3) no
C(214) C(213) C(26) 119.8(4) no
C(27) C(213) C(26) 123.9(4) no
N(210) C(214) C(213) 123.2(3) no
N(210) C(214) C(211) 117.6(3) no
C(213) C(214) C(211) 119.2(3) no
C(22) C(221) C(222) 118.3(3) no
C(224) C(222) C(223) 123.4(10) no
C(227) C(222) C(223) 118.5(8) no
C(224) C(222) C(221) 118.9(7) no
C(227) C(222) C(221) 115.5(7) no
C(223) C(222) C(221) 108.7(5) no
C(227) C(222) C(226) 111.8(9) no
C(223) C(222) C(226) 100.6(7) no
C(221) C(222) C(226) 98.8(5) no
C(224) C(222) C(225) 104.4(15) no
C(223) C(222) C(225) 90.1(10) no
C(221) C(222) C(225) 105.1(8) no
C(29) C(291) C(292) 119.9(3) no
C(293) C(292) C(294) 108.4(4) no
C(293) C(292) C(295) 111.6(5) no
C(294) C(292) C(295) 107.7(4) no
C(293) C(292) C(291) 109.5(4) no
C(294) C(292) C(291) 107.1(4) no
C(295) C(292) C(291) 112.3(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu N(21) 2.057(2) yes
Cu N(11) 2.059(2) yes
Cu N(210) 2.064(2) yes
Cu N(110) 2.068(3) yes
P F(5A) 1.503(10) no
P F(4A) 1.513(12) no
P F(3B) 1.520(11) no
P F(2B) 1.534(14) no
P F(5B) 1.538(11) no
P F(3A) 1.539(14) no
P F(6A) 1.540(11) no
P F(4B) 1.555(12) no
P F(6B) 1.561(14) no
P F(1B) 1.562(11) no
P F(1A) 1.569(12) no
P F(2A) 1.584(15) no
N(11) C(12) 1.336(4) no
N(11) C(111) 1.362(4) no
N(21) C(22) 1.341(4) no
N(21) C(211) 1.363(4) no
N(110) C(19) 1.346(4) no
N(110) C(114) 1.361(4) no
N(210) C(29) 1.342(4) no
N(210) C(214) 1.366(4) no
C(12) C(13) 1.404(5) no
C(12) C(121) 1.504(5) no
C(13) C(14) 1.364(6) no
C(14) C(112) 1.395(6) no
C(15) C(16) 1.335(7) no
C(15) C(112) 1.437(6) no
C(16) C(113) 1.427(6) no
C(17) C(18) 1.352(6) no
C(17) C(113) 1.401(6) no
C(18) C(19) 1.403(5) no
C(19) C(191) 1.489(5) no
C(22) C(23) 1.400(5) no
C(22) C(221) 1.495(5) no
C(23) C(24) 1.365(6) no
C(24) C(212) 1.399(6) no
C(25) C(26) 1.335(6) no
C(25) C(212) 1.438(6) no
C(26) C(213) 1.429(6) no
C(27) C(28) 1.349(6) no
C(27) C(213) 1.405(6) no
C(28) C(29) 1.406(5) no
C(29) C(291) 1.496(5) no
C(111) C(112) 1.404(5) no
C(111) C(114) 1.452(5) no
C(113) C(114) 1.400(5) no
C(121) C(122) 1.524(5) no
C(122) C(125) 1.500(7) no
C(122) C(123) 1.509(7) no
C(122) C(124) 1.513(7) no
C(191) C(192) 1.536(5) no
C(192) C(194) 1.508(6) no
C(192) C(195) 1.518(6) no
C(192) C(193) 1.534(6) no
C(211) C(212) 1.401(4) no
C(211) C(214) 1.446(5) no
C(213) C(214) 1.397(4) no
C(221) C(222) 1.534(6) no
C(222) C(224) 1.44(2) no
C(222) C(227) 1.439(15) no
C(222) C(223) 1.475(7) no
C(222) C(226) 1.576(12) no
C(222) C(225) 1.60(2) no
C(291) C(292) 1.540(5) no
C(292) C(293) 1.505(7) no
C(292) C(294) 1.515(6) no
C(292) C(295) 1.519(6) no
