#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/21/4322135.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_4322135
loop_
_publ_author_name
'Mark T. Miller'
'Peter K. Gantzel'
'Timothy B. Karpishin'
_publ_section_title
;
 Effects of Sterics and Electronic Delocalization on the Photophysical,
 Structural, and Electrochemical Properties of 2,9-Disubstituted
 1,10-Phenanthroline Copper(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3414
_journal_page_last               3422
_journal_paper_doi               10.1021/ic9900399
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C54.63 H45.5 Cu F6 N4 O0.63 P'
_chemical_formula_weight         976.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.096(6)
_cell_length_b                   23.387(6)
_cell_length_c                   17.873(7)
_cell_measurement_temperature    295(2)
_cell_volume                     9505(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8664
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.560
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             4034
_exptl_crystal_size_max          1.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         8378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_obs          0.0602
_refine_ls_shift/esd_max         0.797
_refine_ls_shift/esd_mean        0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0740P)²+16.3757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1753
_refine_ls_wR_factor_obs         0.1453
_reflns_number_observed          5631
_reflns_number_total             8382
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9900399_2.cif
_cod_data_source_block           j
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+16.3757P] 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^)+(0.0740P)^2^+16.3757P] 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        9505.0(51)
_cod_original_formula_sum        'C54.63 H45.50 Cu F6 N4 O0.63 P'
_cod_database_code               4322135
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'
'-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_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.23965(2) 0.04659(2) 0.68509(3) 0.0556(2) Uani 1 d . .
N1A N 0.16031(14) 0.07902(14) 0.6908(2) 0.0565(8) Uani 1 d . .
N2A N 0.25903(14) 0.08251(13) 0.7966(2) 0.0504(8) Uani 1 d . .
C1A C 0.1093(2) 0.0726(2) 0.6428(3) 0.0703(12) Uani 1 d . .
C2A C 0.0624(2) 0.1117(3) 0.6432(3) 0.092(2) Uani 1 d . .
H2AA H 0.0281(2) 0.1085(3) 0.6073(3) 0.110 Uiso 1 calc R .
C3A C 0.0676(3) 0.1540(3) 0.6964(3) 0.097(2) Uani 1 d . .
H3AA H 0.0372(3) 0.1802(3) 0.6958(3) 0.117 Uiso 1 calc R .
C4A C 0.1182(2) 0.1584(2) 0.7518(3) 0.0772(14) Uani 1 d . .
C5A C 0.1642(2) 0.1203(2) 0.7457(2) 0.0587(10) Uani 1 d . .
C6A C 0.2171(2) 0.1221(2) 0.8019(2) 0.0545(10) Uani 1 d . .
C7A C 0.2224(2) 0.1626(2) 0.8616(3) 0.0658(12) Uani 1 d . .
C8A C 0.2747(2) 0.1615(2) 0.9148(3) 0.0746(13) Uani 1 d . .
H8AA H 0.2810(2) 0.1886(2) 0.9534(3) 0.090 Uiso 1 calc R .
C9A C 0.3162(2) 0.1211(2) 0.9101(3) 0.0714(12) Uani 1 d . .
H9AA H 0.3507(2) 0.1203(2) 0.9459(3) 0.086 Uiso 1 calc R .
C10A C 0.3068(2) 0.0804(2) 0.8511(2) 0.0557(10) Uani 1 d . .
C11A C 0.1748(3) 0.2010(2) 0.8647(3) 0.085(2) Uani 1 d . .
H11B H 0.1779(3) 0.2277(2) 0.9037(3) 0.102 Uiso 1 calc R .
C12A C 0.1259(3) 0.1991(2) 0.8127(3) 0.088(2) Uani 1 d . .
H12B H 0.0959(3) 0.2250(2) 0.8159(3) 0.106 Uiso 1 calc R .
C1C C 0.1031(2) 0.0229(2) 0.5896(3) 0.0681(12) Uani 1 d . .
C2C C 0.1424(2) 0.0150(2) 0.5408(3) 0.0761(13) Uani 1 d . .
H2CA H 0.1731(2) 0.0409(2) 0.5419(3) 0.091 Uiso 1 calc R .
C3C C 0.1376(3) -0.0298(3) 0.4906(3) 0.087(2) Uani 1 d . .
H3CA H 0.1644(3) -0.0337(3) 0.4577(3) 0.105 Uiso 1 calc R .
C4C C 0.0938(3) -0.0684(3) 0.4893(3) 0.094(2) Uani 1 d . .
H4CA H 0.0901(3) -0.0986(3) 0.4549(3) 0.113 Uiso 1 calc R .
C5C C 0.0548(3) -0.0630(3) 0.5386(4) 0.094(2) Uani 1 d . .
H5CA H 0.0254(3) -0.0903(3) 0.5379(4) 0.113 Uiso 1 calc R .
C6C C 0.0580(2) -0.0176(2) 0.5899(3) 0.0776(14) Uani 1 d . .
C7C C 0.0151(2) -0.0157(3) 0.6450(4) 0.114(2) Uani 1 d . .
H7CA H -0.0170(11) 0.0092(17) 0.6254(14) 0.170 Uiso 1 calc R .
H7CB H 0.0348(6) -0.0016(20) 0.6932(9) 0.170 Uiso 1 calc R .
H7CC H 0.0004(16) -0.0535(5) 0.6512(21) 0.170 Uiso 1 calc R .
C1D C 0.3461(2) 0.0295(2) 0.8501(2) 0.0589(10) Uani 1 d . .
C2D C 0.3294(2) -0.0211(2) 0.8808(3) 0.0693(12) Uani 1 d . .
C3D C 0.3621(3) -0.0700(3) 0.8746(3) 0.098(2) Uani 1 d . .
H3DA H 0.3502(3) -0.1046(3) 0.8928(3) 0.118 Uiso 1 calc R .
C4D C 0.4115(3) -0.0685(3) 0.8422(4) 0.112(2) Uani 1 d . .
H4DA H 0.4329(3) -0.1018(3) 0.8388(4) 0.134 Uiso 1 calc R .
C5D C 0.4295(2) -0.0182(3) 0.8150(3) 0.097(2) Uani 1 d . .
H5DA H 0.4633(2) -0.0176(3) 0.7933(3) 0.116 Uiso 1 calc R .
C6D C 0.3982(2) 0.0324(2) 0.8191(3) 0.0728(13) Uani 1 d . .
C7D C 0.4202(2) 0.0881(3) 0.7929(3) 0.097(2) Uani 1 d . .
H7DA H 0.4256(17) 0.1149(6) 0.8341(7) 0.145 Uiso 1 calc R .
H7DB H 0.3920(9) 0.1030(9) 0.7516(16) 0.145 Uiso 1 calc R .
H7DC H 0.4570(9) 0.0819(4) 0.7761(22) 0.145 Uiso 1 calc R .
C8D C 0.2779(2) -0.0222(2) 0.9220(3) 0.091(2) Uani 1 d . .
H8DA H 0.2714(11) -0.0606(4) 0.9373(20) 0.137 Uiso 1 calc R .
H8DB H 0.2434(5) -0.0085(16) 0.8889(8) 0.137 Uiso 1 calc R .
H8DC H 0.2861(8) 0.0019(14) 0.9661(13) 0.137 Uiso 1 calc R .
N1B N 0.28136(13) -0.02284(13) 0.6536(2) 0.0468(7) Uani 1 d . .
N2B N 0.29742(13) 0.08933(12) 0.6228(2) 0.0464(7) Uani 1 d . .
C1B C 0.2707(2) -0.0784(2) 0.6640(2) 0.0539(10) Uani 1 d . .
C2B C 0.3119(2) -0.1200(2) 0.6525(3) 0.0686(12) Uani 1 d . .
H2BA H 0.3047(2) -0.1582(2) 0.6623(3) 0.082 Uiso 1 calc R .
C3B C 0.3619(2) -0.1059(2) 0.6278(3) 0.0691(12) Uani 1 d . .
H3BA H 0.3890(2) -0.1340(2) 0.6211(3) 0.083 Uiso 1 calc R .
C4B C 0.3728(2) -0.0486(2) 0.6123(2) 0.0575(10) Uani 1 d . .
C5B C 0.3315(2) -0.0082(2) 0.6270(2) 0.0463(9) Uani 1 d . .
C6B C 0.3399(2) 0.0516(2) 0.6106(2) 0.0477(9) Uani 1 d . .
C7B C 0.3905(2) 0.0676(2) 0.5813(2) 0.0607(11) Uani 1 d . .
C8B C 0.3962(2) 0.1254(2) 0.5652(3) 0.0759(14) Uani 1 d . .
H8BA H 0.4290(2) 0.1383(2) 0.5465(3) 0.091 Uiso 1 calc R .
C9B C 0.3537(2) 0.1629(2) 0.5768(3) 0.0762(14) Uani 1 d . .
H9BA H 0.3578(2) 0.2014(2) 0.5661(3) 0.091 Uiso 1 calc R .
C10B C 0.3037(2) 0.1443(2) 0.6048(2) 0.0580(10) Uani 1 d . .
C11B C 0.4320(2) 0.0248(2) 0.5683(3) 0.0721(13) Uani 1 d . .
H11A H 0.4654(2) 0.0356(2) 0.5495(3) 0.087 Uiso 1 calc R .
C12B C 0.4235(2) -0.0304(2) 0.5826(3) 0.0731(13) Uani 1 d . .
H12A H 0.4509(2) -0.0573(2) 0.5732(3) 0.088 Uiso 1 calc R .
C1E C 0.2149(2) -0.0940(2) 0.6891(2) 0.0568(10) Uani 1 d . .
C2E C 0.1994(2) -0.0657(2) 0.7511(3) 0.0676(12) Uani 1 d . .
H2EA H 0.2239(2) -0.0371(2) 0.7750(3) 0.081 Uiso 1 calc R .
C3E C 0.1484(2) -0.0791(2) 0.7781(3) 0.0848(15) Uani 1 d . .
H3EA H 0.1389(2) -0.0600(2) 0.8199(3) 0.102 Uiso 1 calc R .
C4E C 0.1120(2) -0.1211(2) 0.7422(3) 0.088(2) Uani 1 d . .
H4EA H 0.0777(2) -0.1306(2) 0.7600(3) 0.106 Uiso 1 calc R .
C5E C 0.1262(2) -0.1491(2) 0.6801(3) 0.0812(14) Uani 1 d . .
H5EA H 0.1007(2) -0.1769(2) 0.6560(3) 0.097 Uiso 1 calc R .
C6E C 0.1777(2) -0.1368(2) 0.6521(3) 0.0657(11) Uani 1 d . .
C7E C 0.1895(2) -0.1685(2) 0.5829(3) 0.088(2) Uani 1 d . .
H7EA H 0.2154(14) -0.2001(10) 0.5984(3) 0.133 Uiso 1 calc R .
H7EB H 0.2076(16) -0.1431(5) 0.5516(11) 0.133 Uiso 1 calc R .
H7EC H 0.1531(3) -0.1825(14) 0.5545(12) 0.133 Uiso 1 calc R .
C1F C 0.2569(2) 0.1852(2) 0.6159(3) 0.0630(11) Uani 1 d . .
C2F C 0.2064(2) 0.1896(2) 0.5613(3) 0.0756(14) Uani 1 d . .
C3F C 0.1622(3) 0.2277(3) 0.5745(4) 0.107(2) Uani 1 d . .
H3FA H 0.1271(3) 0.2302(3) 0.5400(4) 0.128 Uiso 1 calc R .
C4F C 0.1710(4) 0.2618(3) 0.6395(5) 0.125(3) Uani 1 d . .
H4FA H 0.1414(4) 0.2865(3) 0.6486(5) 0.150 Uiso 1 calc R .
C5F C 0.2227(4) 0.2591(3) 0.6900(4) 0.114(2) Uani 1 d . .
H5FA H 0.2286(4) 0.2837(3) 0.7315(4) 0.137 Uiso 1 calc R .
C6F C 0.2663(3) 0.2208(2) 0.6806(3) 0.084(2) Uani 1 d . .
C7F C 0.3215(3) 0.2193(3) 0.7378(3) 0.108(2) Uani 1 d . .
H7FA H 0.3532(5) 0.2346(18) 0.7158(9) 0.162 Uiso 1 calc R .
H7FB H 0.3303(11) 0.1805(3) 0.7533(20) 0.162 Uiso 1 calc R .
H7FC H 0.3165(8) 0.2417(16) 0.7812(12) 0.162 Uiso 1 calc R .
C8F C 0.1991(3) 0.1578(2) 0.4872(3) 0.096(2) Uani 1 d . .
H8FA H 0.2202(15) 0.1772(10) 0.4531(9) 0.144 Uiso 1 calc R .
H8FB H 0.1581(3) 0.1561(16) 0.4651(12) 0.144 Uiso 1 calc R .
H8FC H 0.2142(17) 0.1197(6) 0.4960(4) 0.144 Uiso 1 calc R .
P1 P 0.53508(6) 0.22219(6) 0.48208(10) 0.0820(4) Uani 1 d . .
F1 F 0.6002(2) 0.2170(2) 0.4680(3) 0.1300(13) Uani 1 d . .
F2 F 0.5176(3) 0.2122(3) 0.3938(3) 0.219(3) Uani 1 d . .
F3 F 0.4714(2) 0.2254(2) 0.4935(4) 0.215(3) Uani 1 d . .
F4 F 0.5605(3) 0.2303(2) 0.5667(3) 0.185(2) Uani 1 d . .
F5 F 0.5378(2) 0.2873(2) 0.4689(4) 0.180(2) Uani 1 d . .
F6 F 0.5341(2) 0.15560(14) 0.4951(3) 0.1393(15) Uani 1 d . .
O1X O 0.4965(6) 0.2407(5) 0.7167(5) 0.146(4) Uani 0.50 d P .
C2X C 0.4682(6) 0.2864(7) 0.6625(10) 0.149(7) Uani 0.50 d P .
H2XA H 0.4446(6) 0.3112(7) 0.6876(10) 0.179 Uiso 0.50 d PR .
H2XB H 0.4438(6) 0.2687(7) 0.6198(10) 0.179 Uiso 0.50 d PR .
H2XC H 0.4978(6) 0.3086(7) 0.6443(10) 0.179 Uiso 0.50 d PR .
O1Y O 0.5000 0.1704(40) 0.2500 0.358(54) Uiso 0.26(2) d SP .
C2Y C 0.5000 0.2183(39) 0.2500 0.252(36) Uiso 0.26(2) d SP .
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 0.0000 0.0000 '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'
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'
O O 0.0106 0.0060 'International Tables 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Cu1 N1B 143.59(13) . . ?
N1A Cu1 N2B 120.74(13) . . ?
N1B Cu1 N2B 81.86(12) . . ?
N1A Cu1 N2A 81.26(13) . . ?
N1B Cu1 N2A 122.99(12) . . ?
N2B Cu1 N2A 104.77(12) . . ?
C1A N1A C5A 118.6(4) . . ?
C1A N1A Cu1 129.5(3) . . ?
C5A N1A Cu1 111.0(3) . . ?
C10A N2A C6A 118.8(3) . . ?
C10A N2A Cu1 132.5(3) . . ?
C6A N2A Cu1 107.4(2) . . ?
N1A C1A C2A 120.8(5) . . ?
N1A C1A C1C 118.2(4) . . ?
C2A C1A C1C 121.1(4) . . ?
C3A C2A C1A 119.8(5) . . ?
C2A C3A C4A 120.6(5) . . ?
C3A C4A C5A 116.6(5) . . ?
C3A C4A C12A 124.4(5) . . ?
C5A C4A C12A 119.1(5) . . ?
N1A C5A C4A 123.2(4) . . ?
N1A C5A C6A 117.6(3) . . ?
C4A C5A C6A 119.1(4) . . ?
N2A C6A C7A 122.8(4) . . ?
N2A C6A C5A 117.4(3) . . ?
C7A C6A C5A 119.8(4) . . ?
C8A C7A C6A 116.8(4) . . ?
C8A C7A C11A 124.3(4) . . ?
C6A C7A C11A 118.9(5) . . ?
C9A C8A C7A 120.3(4) . . ?
C8A C9A C10A 119.8(5) . . ?
N2A C10A C9A 121.3(4) . . ?
N2A C10A C1D 116.4(3) . . ?
C9A C10A C1D 122.1(4) . . ?
C12A C11A C7A 121.1(5) . . ?
C11A C12A C4A 122.0(5) . . ?
C2C C1C C6C 118.8(5) . . ?
C2C C1C C1A 120.4(4) . . ?
C6C C1C C1A 120.7(4) . . ?
C3C C2C C1C 122.0(5) . . ?
C4C C3C C2C 119.7(5) . . ?
C3C C4C C5C 120.0(6) . . ?
C4C C5C C6C 121.8(5) . . ?
C5C C6C C1C 117.6(5) . . ?
C5C C6C C7C 118.9(5) . . ?
C1C C6C C7C 123.4(5) . . ?
C2D C1D C6D 120.7(4) . . ?
C2D C1D C10A 117.5(4) . . ?
C6D C1D C10A 121.8(4) . . ?
C1D C2D C3D 118.7(5) . . ?
C1D C2D C8D 120.5(5) . . ?
C3D C2D C8D 120.8(5) . . ?
C4D C3D C2D 121.2(6) . . ?
C3D C4D C5D 120.2(6) . . ?
C4D C5D C6D 121.2(6) . . ?
C5D C6D C1D 117.8(5) . . ?
C5D C6D C7D 120.7(5) . . ?
C1D C6D C7D 121.4(5) . . ?
C1B N1B C5B 118.5(3) . . ?
C1B N1B Cu1 129.2(3) . . ?
C5B N1B Cu1 111.6(2) . . ?
C10B N2B C6B 118.1(3) . . ?
C10B N2B Cu1 132.8(3) . . ?
C6B N2B Cu1 108.3(2) . . ?
N1B C1B C2B 120.4(4) . . ?
N1B C1B C1E 118.1(3) . . ?
C2B C1B C1E 121.5(4) . . ?
C3B C2B C1B 121.4(4) . . ?
C2B C3B C4B 119.6(4) . . ?
C5B C4B C3B 117.2(4) . . ?
C5B C4B C12B 119.8(4) . . ?
C3B C4B C12B 123.1(4) . . ?
N1B C5B C4B 122.7(4) . . ?
N1B C5B C6B 117.6(3) . . ?
C4B C5B C6B 119.6(3) . . ?
N2B C6B C7B 123.6(4) . . ?
N2B C6B C5B 117.8(3) . . ?
C7B C6B C5B 118.6(4) . . ?
C8B C7B C6B 116.6(4) . . ?
C8B C7B C11B 123.7(4) . . ?
C6B C7B C11B 119.7(4) . . ?
C9B C8B C7B 119.8(4) . . ?
C8B C9B C10B 121.1(4) . . ?
N2B C10B C9B 120.8(4) . . ?
N2B C10B C1F 118.4(4) . . ?
C9B C10B C1F 120.8(4) . . ?
C12B C11B C7B 121.3(4) . . ?
C11B C12B C4B 121.0(4) . . ?
C2E C1E C6E 119.6(4) . . ?
C2E C1E C1B 118.8(4) . . ?
C6E C1E C1B 121.6(4) . . ?
C3E C2E C1E 121.4(5) . . ?
C4E C3E C2E 119.2(5) . . ?
C3E C4E C5E 120.2(5) . . ?
C4E C5E C6E 121.9(5) . . ?
C5E C6E C1E 117.8(4) . . ?
C5E C6E C7E 118.7(4) . . ?
C1E C6E C7E 123.5(4) . . ?
C2F C1F C6F 121.6(5) . . ?
C2F C1F C10B 119.7(4) . . ?
C6F C1F C10B 118.6(5) . . ?
C1F C2F C3F 118.3(5) . . ?
C1F C2F C8F 122.3(4) . . ?
C3F C2F C8F 119.3(6) . . ?
C4F C3F C2F 119.8(7) . . ?
C5F C4F C3F 120.5(6) . . ?
C4F C5F C6F 121.5(6) . . ?
C5F C6F C1F 118.1(6) . . ?
C5F C6F C7F 119.2(6) . . ?
C1F C6F C7F 122.7(5) . . ?
F3 P1 F4 94.3(4) . . ?
F3 P1 F5 92.2(2) . . ?
F4 P1 F5 90.6(3) . . ?
F3 P1 F2 93.3(4) . . ?
F4 P1 F2 172.4(3) . . ?
F5 P1 F2 90.1(3) . . ?
F3 P1 F1 177.8(3) . . ?
F4 P1 F1 87.5(3) . . ?
F5 P1 F1 89.2(2) . . ?
F2 P1 F1 85.0(3) . . ?
F3 P1 F6 89.4(2) . . ?
F4 P1 F6 89.4(3) . . ?
F5 P1 F6 178.4(2) . . ?
F2 P1 F6 89.6(3) . . ?
F1 P1 F6 89.2(2) . . ?
O1X O1X C2X 128.2(9) 2_656 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1A 2.002(3) . ?
Cu1 N1B 2.018(3) . ?
Cu1 N2B 2.131(3) . ?
Cu1 N2A 2.136(3) . ?
N1A C1A 1.338(5) . ?
N1A C5A 1.368(5) . ?
N2A C10A 1.339(5) . ?
N2A C6A 1.356(5) . ?
C1A C2A 1.420(7) . ?
C1A C1C 1.493(7) . ?
C2A C3A 1.362(8) . ?
C3A C4A 1.398(7) . ?
C4A C5A 1.405(6) . ?
C4A C12A 1.433(7) . ?
C5A C6A 1.440(6) . ?
C6A C7A 1.415(6) . ?
C7A C8A 1.400(7) . ?
C7A C11A 1.428(7) . ?
C8A C9A 1.359(7) . ?
C9A C10A 1.410(6) . ?
C10A C1D 1.499(6) . ?
C11A C12A 1.331(7) . ?
C1C C2C 1.376(6) . ?
C1C C6C 1.408(7) . ?
C2C C3C 1.373(7) . ?
C3C C4C 1.352(8) . ?
C4C C5C 1.372(8) . ?
C5C C6C 1.396(8) . ?
C6C C7C 1.514(7) . ?
C1D C2D 1.387(6) . ?
C1D C6D 1.411(6) . ?
C2D C3D 1.388(7) . ?
C2D C8D 1.505(7) . ?
C3D C4D 1.367(9) . ?
C4D C5D 1.366(9) . ?
C5D C6D 1.396(8) . ?
C6D C7D 1.503(7) . ?
N1B C1B 1.341(5) . ?
N1B C5B 1.371(5) . ?
N2B C10B 1.339(5) . ?
N2B C6B 1.365(5) . ?
C1B C2B 1.402(6) . ?
C1B C1E 1.484(6) . ?
C2B C3B 1.347(6) . ?
C3B C4B 1.400(6) . ?
C4B C5B 1.400(5) . ?
C4B C12B 1.431(6) . ?
C5B C6B 1.449(5) . ?
C6B C7B 1.411(5) . ?
C7B C8B 1.393(6) . ?
C7B C11B 1.432(6) . ?
C8B C9B 1.358(7) . ?
C9B C10B 1.405(6) . ?
C10B C1F 1.483(6) . ?
C11B C12B 1.338(7) . ?
C1E C2E 1.391(6) . ?
C1E C6E 1.406(6) . ?
C2E C3E 1.385(6) . ?
C3E C4E 1.376(7) . ?
C4E C5E 1.378(7) . ?
C5E C6E 1.399(7) . ?
C6E C7E 1.508(6) . ?
C1F C2F 1.387(7) . ?
C1F C6F 1.410(7) . ?
C2F C3F 1.407(7) . ?
C2F C8F 1.502(7) . ?
C3F C4F 1.394(10) . ?
C4F C5F 1.366(10) . ?
C5F C6F 1.381(8) . ?
C6F C7F 1.487(8) . ?
P1 F3 1.522(4) . ?
P1 F4 1.536(5) . ?
P1 F5 1.544(4) . ?
P1 F2 1.575(5) . ?
P1 F1 1.573(4) . ?
P1 F6 1.575(3) . ?
O1X O1X 1.17(2) 2_656 ?
O1X C2X 1.51(2) . ?
O1Y C2Y 1.12(10) . ?
