#------------------------------------------------------------------------------
#$Date: 2019-09-19 12:13:48 +0300 (Thu, 19 Sep 2019) $
#$Revision: 218542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/39/7233959.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_7233959
loop_
_publ_author_name
'Fengshou Wu'
'Jie Li'
'Hongbo Tong'
'Zaoying Li'
'Chihaya Adachi'
'Adam Langlois'
'Pierre D. Harvey'
'Li Liu'
'Wai-Yeung Wong'
'Wai-Kwok Wong'
'Xunjin Zhu'
_publ_section_title
;
 Phosphorescent Cu(I) complexes based on bis(pyrazol-1-yl-methyl)-pyridine
 derivatives for organic light-emitting diodes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              138
_journal_page_last               146
_journal_paper_doi               10.1039/C4TC01885K
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C55 H44 B Cu F4 N5 P'
_chemical_formula_weight         956.27
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                117.544(19)
_cell_angle_beta                 99.86(3)
_cell_angle_gamma                95.08(3)
_cell_formula_units_Z            2
_cell_length_a                   13.96(4)
_cell_length_b                   14.57(2)
_cell_length_c                   14.67(2)
_cell_measurement_reflns_used    1557
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.77
_cell_measurement_theta_min      2.28
_cell_volume                     2558(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1698
_diffrn_reflns_av_sigmaI/netI    0.2831
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26111
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.8531
_exptl_absorpt_correction_T_min  0.8410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9012
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.834
_refine_ls_R_factor_all          0.1926
_refine_ls_R_factor_gt           0.0964
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2268
_refine_ls_wR_factor_ref         0.2854
_reflns_number_gt                3605
_reflns_number_total             9012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000004.cif
_cod_data_source_block           PCOD1000004
_cod_original_cell_volume        2559(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233959
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 Cu 0.12136(6) 0.19882(7) 0.35869(7) 0.0545(3) Uani 1 1 d . . .
N1 N 0.0124(4) 0.0794(4) 0.2185(4) 0.0504(15) Uani 1 1 d . . .
N2 N 0.1843(4) -0.0099(5) 0.2745(4) 0.0547(16) Uani 1 1 d . . .
N3 N 0.2176(4) 0.0928(5) 0.3598(5) 0.0546(15) Uani 1 1 d . . .
N4 N -0.0868(4) 0.1833(5) 0.3888(5) 0.0582(16) Uani 1 1 d . . .
N5 N 0.0099(4) 0.1982(5) 0.4446(5) 0.0576(16) Uani 1 1 d . . .
P1 P 0.18529(14) 0.34201(15) 0.34962(15) 0.0527(5) Uani 1 1 d . . .
C1 C 0.0348(6) -0.0121(6) 0.1465(5) 0.0534(19) Uani 1 1 d . . .
C2 C -0.0359(6) -0.0894(6) 0.0549(6) 0.067(2) Uani 1 1 d . . .
H2 H -0.0186 -0.1519 0.0093 0.080 Uiso 1 1 calc R . .
C3 C -0.1304(7) -0.0719(8) 0.0335(7) 0.083(3) Uani 1 1 d . . .
H3 H -0.1769 -0.1210 -0.0278 0.100 Uiso 1 1 calc R . .
C4 C -0.1554(6) 0.0219(7) 0.1062(6) 0.072(2) Uani 1 1 d . . .
H4 H -0.2183 0.0361 0.0930 0.086 Uiso 1 1 calc R . .
C5 C -0.0832(5) 0.0941(6) 0.1996(6) 0.0541(19) Uani 1 1 d . . .
C6 C 0.1434(6) -0.0262(6) 0.1665(5) 0.061(2) Uani 1 1 d . . .
H6A H 0.1477 -0.0969 0.1150 0.073 Uiso 1 1 calc R . .
H6B H 0.1842 0.0232 0.1552 0.073 Uiso 1 1 calc R . .
C7 C -0.1063(5) 0.1898(6) 0.2888(6) 0.061(2) Uani 1 1 d . . .
H7A H -0.0656 0.2532 0.2998 0.074 Uiso 1 1 calc R . .
H7B H -0.1752 0.1938 0.2697 0.074 Uiso 1 1 calc R . .
C8 C 0.2245(6) -0.0838(6) 0.2962(6) 0.059(2) Uani 1 1 d . . .
C9 C 0.2875(5) -0.0247(6) 0.3972(7) 0.061(2) Uani 1 1 d . . .
H9 H 0.3261 -0.0516 0.4338 0.074 Uiso 1 1 calc R . .
C10 C 0.2829(5) 0.0829(7) 0.4346(6) 0.057(2) Uani 1 1 d . . .
C11 C 0.1996(7) -0.1993(7) 0.2247(6) 0.069(2) Uani 1 1 d . . .
C12 C 0.1004(7) -0.2506(7) 0.1727(7) 0.081(3) Uani 1 1 d . . .
H12 H 0.0504 -0.2116 0.1781 0.098 Uiso 1 1 calc R . .
C13 C 0.0783(8) -0.3597(9) 0.1135(9) 0.105(3) Uani 1 1 d . . .
H13 H 0.0129 -0.3940 0.0795 0.126 Uiso 1 1 calc R . .
C14 C 0.1525(11) -0.4177(9) 0.1047(10) 0.129(5) Uani 1 1 d . . .
H14 H 0.1384 -0.4905 0.0612 0.155 Uiso 1 1 calc R . .
C15 C 0.2441(10) -0.3679(10) 0.1591(13) 0.165(7) Uani 1 1 d . . .
H15 H 0.2928 -0.4078 0.1569 0.198 Uiso 1 1 calc R . .
C16 C 0.2710(8) -0.2587(8) 0.2193(9) 0.115(4) Uani 1 1 d . . .
H16 H 0.3366 -0.2267 0.2554 0.138 Uiso 1 1 calc R . .
C17 C 0.3428(5) 0.1747(6) 0.5345(6) 0.0555(19) Uani 1 1 d . . .
C18 C 0.3889(6) 0.1564(7) 0.6173(7) 0.075(2) Uani 1 1 d . . .
H18 H 0.3762 0.0894 0.6101 0.090 Uiso 1 1 calc R . .
C19 C 0.4527(7) 0.2374(10) 0.7087(8) 0.095(3) Uani 1 1 d . . .
H19 H 0.4833 0.2247 0.7622 0.114 Uiso 1 1 calc R . .
C20 C 0.4706(8) 0.3400(9) 0.7196(8) 0.102(3) Uani 1 1 d . . .
H20 H 0.5120 0.3954 0.7811 0.122 Uiso 1 1 calc R . .
C21 C 0.4253(6) 0.3575(7) 0.6365(8) 0.082(3) Uani 1 1 d . . .
H21 H 0.4380 0.4240 0.6422 0.098 Uiso 1 1 calc R . .
C22 C 0.3629(5) 0.2758(6) 0.5477(6) 0.062(2) Uani 1 1 d . . .
H22 H 0.3326 0.2884 0.4941 0.074 Uiso 1 1 calc R . .
C23 C -0.1553(6) 0.1549(6) 0.4339(6) 0.063(2) Uani 1 1 d . . .
C24 C -0.1005(6) 0.1550(7) 0.5213(6) 0.069(2) Uani 1 1 d . . .
H24 H -0.1256 0.1404 0.5689 0.082 Uiso 1 1 calc R . .
C25 C -0.0006(5) 0.1809(6) 0.5257(6) 0.0534(18) Uani 1 1 d . . .
C26 C -0.2664(6) 0.1343(7) 0.3936(7) 0.070(2) Uani 1 1 d . . .
C27 C -0.3158(6) 0.0604(8) 0.2912(8) 0.087(3) Uani 1 1 d . . .
H27 H -0.2803 0.0257 0.2412 0.104 Uiso 1 1 calc R . .
C28 C -0.4233(7) 0.0372(10) 0.2620(10) 0.110(4) Uani 1 1 d . . .
H28 H -0.4571 -0.0126 0.1934 0.132 Uiso 1 1 calc R . .
C29 C -0.4744(7) 0.0890(11) 0.3359(12) 0.113(4) Uani 1 1 d . . .
H29 H -0.5433 0.0751 0.3163 0.136 Uiso 1 1 calc R . .
C30 C -0.4259(8) 0.1623(11) 0.4402(12) 0.116(4) Uani 1 1 d . . .
H30 H -0.4620 0.1955 0.4900 0.139 Uiso 1 1 calc R . .
C31 C -0.3200(7) 0.1858(9) 0.4695(9) 0.095(3) Uani 1 1 d . . .
H31 H -0.2867 0.2350 0.5386 0.114 Uiso 1 1 calc R . .
C32 C 0.0826(6) 0.1958(6) 0.6128(6) 0.062(2) Uani 1 1 d . . .
C33 C 0.0761(7) 0.1255(8) 0.6544(7) 0.080(3) Uani 1 1 d . . .
H33 H 0.0261 0.0657 0.6203 0.096 Uiso 1 1 calc R . .
C34 C 0.1431(9) 0.1450(11) 0.7447(9) 0.112(4) Uani 1 1 d . . .
H34 H 0.1369 0.0988 0.7717 0.134 Uiso 1 1 calc R . .
C35 C 0.2199(9) 0.2326(13) 0.7965(9) 0.121(5) Uani 1 1 d . . .
H35 H 0.2652 0.2435 0.8566 0.145 Uiso 1 1 calc R . .
C36 C 0.2298(7) 0.3076(9) 0.7567(8) 0.101(3) Uani 1 1 d . . .
H36 H 0.2797 0.3674 0.7907 0.121 Uiso 1 1 calc R . .
C37 C 0.1601(6) 0.2843(7) 0.6651(6) 0.073(2) Uani 1 1 d . . .
H37 H 0.1652 0.3296 0.6370 0.087 Uiso 1 1 calc R . .
C38 C 0.2532(6) 0.4562(6) 0.4755(6) 0.060(2) Uani 1 1 d . . .
C39 C 0.2106(6) 0.4932(7) 0.5647(7) 0.068(2) Uani 1 1 d . . .
H39 H 0.1497 0.4559 0.5576 0.082 Uiso 1 1 calc R . .
C40 C 0.2544(7) 0.5812(7) 0.6610(7) 0.082(3) Uani 1 1 d . . .
H40 H 0.2219 0.6034 0.7157 0.098 Uiso 1 1 calc R . .
C41 C 0.3487(8) 0.6374(8) 0.6761(8) 0.093(3) Uani 1 1 d . . .
H41 H 0.3798 0.6959 0.7411 0.111 Uiso 1 1 calc R . .
C42 C 0.3501(6) 0.5142(7) 0.4921(7) 0.075(2) Uani 1 1 d . . .
H42 H 0.3828 0.4929 0.4375 0.090 Uiso 1 1 calc R . .
C43 C 0.3946(7) 0.6030(7) 0.5910(8) 0.086(3) Uani 1 1 d . . .
H43 H 0.4564 0.6402 0.6003 0.103 Uiso 1 1 calc R . .
C44 C 0.0933(5) 0.4002(6) 0.2955(6) 0.0563(19) Uani 1 1 d . . .
C45 C 0.0242(6) 0.3300(6) 0.2005(6) 0.065(2) Uani 1 1 d . . .
H45 H 0.0261 0.2584 0.1676 0.078 Uiso 1 1 calc R . .
C46 C -0.0490(6) 0.3688(8) 0.1547(7) 0.076(2) Uani 1 1 d . . .
H46 H -0.0959 0.3224 0.0925 0.091 Uiso 1 1 calc R . .
C47 C -0.0499(7) 0.4746(8) 0.2027(7) 0.079(3) Uani 1 1 d . . .
H47 H -0.0969 0.5001 0.1721 0.094 Uiso 1 1 calc R . .
C48 C 0.0173(8) 0.5430(8) 0.2950(8) 0.097(3) Uani 1 1 d . . .
H48 H 0.0152 0.6145 0.3269 0.116 Uiso 1 1 calc R . .
C49 C 0.0898(6) 0.5073(6) 0.3428(7) 0.073(2) Uani 1 1 d . . .
H49 H 0.1352 0.5549 0.4057 0.088 Uiso 1 1 calc R . .
C50 C 0.2701(5) 0.3174(6) 0.2597(6) 0.0565(19) Uani 1 1 d . . .
C51 C 0.3234(5) 0.2353(6) 0.2413(6) 0.065(2) Uani 1 1 d . . .
H51 H 0.3169 0.1965 0.2762 0.077 Uiso 1 1 calc R . .
C52 C 0.3871(6) 0.2104(7) 0.1702(6) 0.069(2) Uani 1 1 d . . .
H52 H 0.4219 0.1561 0.1595 0.082 Uiso 1 1 calc R . .
C53 C 0.3971(6) 0.2666(8) 0.1176(7) 0.080(3) Uani 1 1 d . . .
H53 H 0.4382 0.2502 0.0709 0.096 Uiso 1 1 calc R . .
C54 C 0.3447(7) 0.3489(8) 0.1349(7) 0.091(3) Uani 1 1 d . . .
H54 H 0.3529 0.3883 0.1008 0.110 Uiso 1 1 calc R . .
C55 C 0.2797(6) 0.3726(7) 0.2035(7) 0.077(3) Uani 1 1 d . . .
H55 H 0.2431 0.4250 0.2114 0.092 Uiso 1 1 calc R . .
B B 0.3437(10) 0.8467(12) 0.0026(14) 0.178(10) Uani 1 1 d D . .
F1 F 0.2574(7) 0.7904(9) -0.0254(13) 0.333(9) Uani 1 1 d D . .
F2 F 0.3598(13) 0.8634(15) -0.0768(10) 0.383(13) Uani 1 1 d D . .
F3 F 0.4199(7) 0.8083(7) 0.0250(9) 0.234(5) Uani 1 1 d D . .
F4 F 0.3397(6) 0.9420(8) 0.0829(8) 0.233(5) Uani 1 1 d D . .
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'
B B 0.0013 0.0007 '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'
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
N3 Cu N5 110.9(3) . .
N3 Cu N1 94.6(3) . .
N5 Cu N1 85.9(3) . .
N3 Cu P1 117.5(2) . .
N5 Cu P1 123.82(18) . .
N1 Cu P1 115.72(18) . .
C1 N1 C5 117.5(6) . .
C1 N1 Cu 122.5(5) . .
C5 N1 Cu 120.0(5) . .
C8 N2 N3 111.8(6) . .
C8 N2 C6 124.8(6) . .
N3 N2 C6 119.8(6) . .
C10 N3 N2 105.3(6) . .
C10 N3 Cu 136.7(5) . .
N2 N3 Cu 113.3(4) . .
C23 N4 N5 111.2(6) . .
C23 N4 C7 127.9(6) . .
N5 N4 C7 120.7(5) . .
C25 N5 N4 104.6(6) . .
C25 N5 Cu 138.5(5) . .
N4 N5 Cu 114.2(4) . .
C38 P1 C50 105.3(4) . .
C38 P1 C44 102.4(4) . .
C50 P1 C44 100.9(4) . .
C38 P1 Cu 116.0(3) . .
C50 P1 Cu 114.9(3) . .
C44 P1 Cu 115.4(3) . .
N1 C1 C2 122.6(7) . .
N1 C1 C6 117.1(6) . .
C2 C1 C6 120.3(7) . .
C3 C2 C1 119.7(8) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 118.8(8) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C3 C4 C5 119.1(8) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
N1 C5 C4 122.2(7) . .
N1 C5 C7 114.7(6) . .
C4 C5 C7 123.0(7) . .
N2 C6 C1 114.1(5) . .
N2 C6 H6A 108.7 . .
C1 C6 H6A 108.7 . .
N2 C6 H6B 108.7 . .
C1 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
N4 C7 C5 110.6(6) . .
N4 C7 H7A 109.5 . .
C5 C7 H7A 109.5 . .
N4 C7 H7B 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
N2 C8 C9 104.9(7) . .
N2 C8 C11 124.9(7) . .
C9 C8 C11 130.1(8) . .
C8 C9 C10 108.6(7) . .
C8 C9 H9 125.7 . .
C10 C9 H9 125.7 . .
N3 C10 C9 109.4(7) . .
N3 C10 C17 123.1(7) . .
C9 C10 C17 127.4(7) . .
C16 C11 C12 119.1(9) . .
C16 C11 C8 119.9(8) . .
C12 C11 C8 120.5(8) . .
C13 C12 C11 119.3(9) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C14 C13 C12 120.5(10) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C15 C14 C13 118.7(11) . .
C15 C14 H14 120.6 . .
C13 C14 H14 120.6 . .
C14 C15 C16 123.3(11) . .
C14 C15 H15 118.3 . .
C16 C15 H15 118.3 . .
C11 C16 C15 118.9(10) . .
C11 C16 H16 120.6 . .
C15 C16 H16 120.6 . .
C22 C17 C18 118.3(7) . .
C22 C17 C10 123.3(7) . .
C18 C17 C10 118.2(7) . .
C19 C18 C17 120.9(9) . .
C19 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C18 C19 C20 119.1(10) . .
C18 C19 H19 120.4 . .
C20 C19 H19 120.4 . .
C21 C20 C19 119.8(9) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C22 C21 C20 119.4(9) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C21 C22 C17 122.6(8) . .
C21 C22 H22 118.7 . .
C17 C22 H22 118.7 . .
C24 C23 N4 105.6(7) . .
C24 C23 C26 129.7(7) . .
N4 C23 C26 124.6(7) . .
C23 C24 C25 107.8(7) . .
C23 C24 H24 126.1 . .
C25 C24 H24 126.1 . .
N5 C25 C24 110.8(7) . .
N5 C25 C32 124.7(7) . .
C24 C25 C32 124.3(7) . .
C27 C26 C31 120.2(8) . .
C27 C26 C23 123.1(7) . .
C31 C26 C23 116.2(8) . .
C26 C27 C28 119.7(9) . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
C29 C28 C27 119.6(11) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C28 C29 C30 121.5(10) . .
C28 C29 H29 119.2 . .
C30 C29 H29 119.2 . .
C29 C30 C31 119.2(11) . .
C29 C30 H30 120.4 . .
C31 C30 H30 120.4 . .
C26 C31 C30 119.8(11) . .
C26 C31 H31 120.1 . .
C30 C31 H31 120.1 . .
C37 C32 C33 118.3(8) . .
C37 C32 C25 122.8(8) . .
C33 C32 C25 118.3(8) . .
C34 C33 C32 120.5(10) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C33 C34 C35 121.3(11) . .
C33 C34 H34 119.4 . .
C35 C34 H34 119.4 . .
C34 C35 C36 120.3(10) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
C37 C36 C35 116.2(10) . .
C37 C36 H36 121.9 . .
C35 C36 H36 121.9 . .
C36 C37 C32 123.5(9) . .
C36 C37 H37 118.3 . .
C32 C37 H37 118.3 . .
C39 C38 C42 115.9(8) . .
C39 C38 P1 120.0(6) . .
C42 C38 P1 124.1(6) . .
C40 C39 C38 123.9(8) . .
C40 C39 H39 118.0 . .
C38 C39 H39 118.0 . .
C39 C40 C41 119.7(9) . .
C39 C40 H40 120.1 . .
C41 C40 H40 120.1 . .
C43 C41 C40 118.6(9) . .
C43 C41 H41 120.7 . .
C40 C41 H41 120.7 . .
C43 C42 C38 119.7(8) . .
C43 C42 H42 120.2 . .
C38 C42 H42 120.2 . .
C41 C43 C42 122.2(9) . .
C41 C43 H43 118.9 . .
C42 C43 H43 118.9 . .
C49 C44 C45 119.1(7) . .
C49 C44 P1 124.4(6) . .
C45 C44 P1 116.6(6) . .
C44 C45 C46 119.7(7) . .
C44 C45 H45 120.1 . .
C46 C45 H45 120.1 . .
C47 C46 C45 119.7(8) . .
C47 C46 H46 120.1 . .
C45 C46 H46 120.1 . .
C48 C47 C46 120.6(9) . .
C48 C47 H47 119.7 . .
C46 C47 H47 119.7 . .
C47 C48 C49 121.1(9) . .
C47 C48 H48 119.4 . .
C49 C48 H48 119.4 . .
C44 C49 C48 119.7(8) . .
C44 C49 H49 120.1 . .
C48 C49 H49 120.1 . .
C55 C50 C51 117.7(7) . .
C55 C50 P1 123.2(6) . .
C51 C50 P1 118.9(6) . .
C50 C51 C52 121.4(8) . .
C50 C51 H51 119.3 . .
C52 C51 H51 119.3 . .
C53 C52 C51 120.0(8) . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C52 C53 C54 119.6(8) . .
C52 C53 H53 120.2 . .
C54 C53 H53 120.2 . .
C53 C54 C55 120.8(9) . .
C53 C54 H54 119.6 . .
C55 C54 H54 119.6 . .
C50 C55 C54 120.4(8) . .
C50 C55 H55 119.8 . .
C54 C55 H55 119.8 . .
F1 B F3 117.8(14) . .
F1 B F2 109.3(15) . .
F3 B F2 104.2(13) . .
F1 B F4 105.4(12) . .
F3 B F4 113.2(13) . .
F2 B F4 106.4(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu N3 2.140(7) .
Cu N5 2.166(7) .
Cu N1 2.173(6) .
Cu P1 2.266(4) .
N1 C1 1.370(9) .
N1 C5 1.371(9) .
N2 C8 1.392(9) .
N2 N3 1.402(8) .
N2 C6 1.487(9) .
N3 C10 1.372(9) .
N4 C23 1.387(9) .
N4 N5 1.396(8) .
N4 C7 1.494(9) .
N5 C25 1.354(9) .
P1 C38 1.832(8) .
P1 C50 1.856(8) .
P1 C44 1.862(8) .
C1 C2 1.414(10) .
C1 C6 1.545(11) .
C2 C3 1.378(12) .
C2 H2 0.9300 .
C3 C4 1.411(12) .
C3 H3 0.9300 .
C4 C5 1.416(10) .
C4 H4 0.9300 .
C5 C7 1.516(10) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.397(10) .
C8 C11 1.481(11) .
C9 C10 1.413(10) .
C9 H9 0.9300 .
C10 C17 1.485(10) .
C11 C16 1.366(12) .
C11 C12 1.409(12) .
C12 C13 1.386(13) .
C12 H12 0.9300 .
C13 C14 1.381(15) .
C13 H13 0.9300 .
C14 C15 1.322(15) .
C14 H14 0.9300 .
C15 C16 1.390(14) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C22 1.390(10) .
C17 C18 1.423(10) .
C18 C19 1.387(12) .
C18 H18 0.9300 .
C19 C20 1.422(14) .
C19 H19 0.9300 .
C20 C21 1.416(13) .
C20 H20 0.9300 .
C21 C22 1.366(11) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.376(10) .
C23 C26 1.512(11) .
C24 C25 1.395(10) .
C24 H24 0.9300 .
C25 C32 1.490(11) .
C26 C27 1.382(11) .
C26 C31 1.406(12) .
C27 C28 1.451(13) .
C27 H27 0.9300 .
C28 C29 1.363(15) .
C28 H28 0.9300 .
C29 C30 1.396(15) .
C29 H29 0.9300 .
C30 C31 1.430(14) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 C37 1.405(11) .
C32 C33 1.418(11) .
C33 C34 1.375(13) .
C33 H33 0.9300 .
C34 C35 1.392(16) .
C34 H34 0.9300 .
C35 C36 1.465(16) .
C35 H35 0.9300 .
C36 C37 1.392(12) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C39 1.423(10) .
C38 C42 1.450(11) .
C39 C40 1.380(11) .
C39 H39 0.9300 .
C40 C41 1.412(13) .
C40 H40 0.9300 .
C41 C43 1.406(13) .
C41 H41 0.9300 .
C42 C43 1.406(11) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 C49 1.394(10) .
C44 C45 1.402(10) .
C45 C46 1.427(11) .
C45 H45 0.9300 .
C46 C47 1.370(12) .
C46 H46 0.9300 .
C47 C48 1.363(12) .
C47 H47 0.9300 .
C48 C49 1.405(12) .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 C55 1.407(10) .
C50 C51 1.409(10) .
C51 C52 1.427(10) .
C51 H51 0.9300 .
C52 C53 1.373(11) .
C52 H52 0.9300 .
C53 C54 1.406(12) .
C53 H53 0.9300 .
C54 C55 1.415(11) .
C54 H54 0.9300 .
C55 H55 0.9300 .
B F1 1.279(14) .
B F3 1.309(14) .
B F2 1.345(16) .
B F4 1.358(14) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.021 0.569 0.542 8 1 ' '
2 0.120 0.314 0.999 15 1 ' '
3 0.500 0.500 1.000 145 34 ' '
4 0.354 0.604 0.347 8 1 ' '
5 0.646 0.396 0.653 8 1 ' '
6 0.880 0.686 0.001 15 1 ' '
7 0.977 0.423 0.454 7 0 ' '
