#------------------------------------------------------------------------------
#$Date: 2023-07-05 14:03:00 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/67/7246790.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_7246790
loop_
_publ_author_name
'Sanga, Masashi'
'Nakamura, Kosuke'
'Iwamura, Munetaka'
'Nozaki, Koichi'
'Takeda, Hiroyuki'
'Monma, Yu'
'Ishitani, Osamu'
_publ_section_title
;
 Structural change dynamics of heteroleptic Cu(I) complexes observed by
 ultrafast emission spectroscopy.
;
_journal_issue                   23
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              15873
_journal_page_last               15884
_journal_paper_doi               10.1039/d3cp01473h
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C54 H46 Cu N2 P2, (P F6)'
_chemical_formula_sum            'C27 H23 Cu0.5 F3 N P1.5'
_chemical_formula_weight         496.69
_chemical_name_systematic        '[Cu(PPh2Et)2bcp(PF6)]'
_chemical_properties_physical    Light-sensitive
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2023-03-13 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   19.7560(4)
_cell_length_b                   19.7560(4)
_cell_length_c                   20.2456(4)
_cell_measurement_reflns_used    70220
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.245
_cell_measurement_theta_min      3.38
_cell_volume                     6843.2(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2002)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2002)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 2002)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012), ShelXle (Huebschele et al., 2011), 
Mercury (Macrae et al., 2008)
;
_computing_publication_material
; 
WinGX publication routines (Farrugia, 2012)
ShelXle (Huebschele et al., 2011)
Mercury (Macrae et al., 2008)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2014 (Burla et al., 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II IP Area Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            76208
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.234
_diffrn_reflns_theta_min         4.368
_diffrn_source                   'rotating anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.221
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.843135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical Absorption Correction   March 2001 T Higashi'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3072
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0559P)²+5.8346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1012
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3999
_reflns_number_total             4194
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cp01473h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7246790.cif.
;
_cod_original_cell_volume        6843.2(3)
_cod_original_formula_sum        'C27 H23 Cu0.50 F3 N P1.50'
_cod_database_code               7246790
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.691
_shelx_estimated_absorpt_t_max   0.860
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, 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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.52130(11) 0.06966(10) 0.36735(9) 0.0177(4) Uani 1 1 d . . . . .
C2 C 0.58891(11) 0.08722(11) 0.40301(9) 0.0178(4) Uani 1 1 d . . . . .
H2 H 0.5970 0.1111 0.4452 0.021 Uiso 1 1 calc R U . . .
C3 C 0.64402(11) 0.07055(10) 0.37802(9) 0.0173(4) Uani 1 1 d . . . . .
C4 C 0.62985(11) 0.03458(11) 0.31444(9) 0.0172(4) Uani 1 1 d . . . . .
C5 C 0.68294(11) 0.01679(11) 0.28048(9) 0.0185(4) Uani 1 1 d . . . . .
H5 H 0.7309 0.0287 0.3011 0.022 Uiso 1 1 calc R U . . .
C6 C 0.56039(10) 0.01841(10) 0.28218(9) 0.0157(4) Uani 1 1 d . . . . .
C7 C 0.45937(11) 0.08477(11) 0.39424(9) 0.0187(4) Uani 1 1 d . . . . .
H7A H 0.4336 0.0953 0.3569 0.022 Uiso 1 1 calc R U . . .
H7B H 0.4846 0.1323 0.4221 0.022 Uiso 1 1 calc R U . . .
C8 C 0.39664(11) 0.01718(11) 0.43540(9) 0.0208(4) Uani 1 1 d . . . . .
H8A H 0.4203 0.0162 0.4783 0.025 Uiso 1 1 calc R U . . .
H8B H 0.3544 0.0289 0.4448 0.025 Uiso 1 1 calc R U . . .
C9 C 0.42427(12) 0.06498(11) 0.09462(9) 0.0201(4) Uani 1 1 d . . . . .
H9A H 0.4191 0.1012 0.0641 0.024 Uiso 1 1 calc R U . . .
H9B H 0.4803 0.0806 0.0959 0.024 Uiso 1 1 calc R U . . .
C10 C 0.29820(11) 0.06718(12) 0.16967(9) 0.0191(4) Uani 1 1 d . . . . .
C11 C 0.23553(12) -0.00829(12) 0.15949(10) 0.0242(4) Uani 1 1 d . . . . .
H11 H 0.2448 -0.0509 0.1562 0.029 Uiso 1 1 calc R U . . .
C12 C 0.15981(12) -0.02157(13) 0.15416(11) 0.0290(5) Uani 1 1 d . . . . .
H12 H 0.1178 -0.0729 0.1458 0.035 Uiso 1 1 calc R U . . .
C13 C 0.14526(12) 0.03976(14) 0.16099(10) 0.0285(5) Uani 1 1 d . . . . .
H13 H 0.0934 0.0306 0.1573 0.034 Uiso 1 1 calc R U . . .
C14 C 0.20632(13) 0.11417(13) 0.17319(10) 0.0274(5) Uani 1 1 d . . . . .
H14 H 0.1961 0.1559 0.1792 0.033 Uiso 1 1 calc R U . . .
C15 C 0.28297(12) 0.12852(12) 0.17675(10) 0.0230(4) Uani 1 1 d . . . . .
H15 H 0.3248 0.1802 0.1840 0.028 Uiso 1 1 calc R U . . .
C16 C 0.45908(11) 0.18645(11) 0.18837(9) 0.0184(4) Uani 1 1 d . . . . .
C17 C 0.49648(12) 0.23707(12) 0.13548(10) 0.0266(4) Uani 1 1 d . . . . .
H17 H 0.4880 0.2172 0.0917 0.032 Uiso 1 1 calc R U . . .
C18 C 0.54628(14) 0.31668(13) 0.14675(11) 0.0320(5) Uani 1 1 d . . . . .
H18 H 0.5716 0.3508 0.1106 0.038 Uiso 1 1 calc R U . . .
C19 C 0.55892(12) 0.34612(12) 0.21042(11) 0.0280(5) Uani 1 1 d . . . . .
H19 H 0.5925 0.4004 0.2179 0.034 Uiso 1 1 calc R U . . .
C20 C 0.52251(13) 0.29624(12) 0.26309(10) 0.0273(5) Uani 1 1 d . . . . .
H20 H 0.5317 0.3161 0.3069 0.033 Uiso 1 1 calc R U . . .
C21 C 0.47260(12) 0.21712(12) 0.25176(10) 0.0243(4) Uani 1 1 d . . . . .
H21 H 0.4472 0.1834 0.2881 0.029 Uiso 1 1 calc R U . . .
C22 C 0.71554(11) 0.09174(11) 0.41727(9) 0.0177(4) Uani 1 1 d . . . . .
C23 C 0.73912(11) 0.03711(11) 0.43120(9) 0.0203(4) Uani 1 1 d . . . . .
H23 H 0.7112 -0.0139 0.4128 0.024 Uiso 1 1 calc R U . . .
C24 C 0.80321(12) 0.05722(12) 0.47193(10) 0.0234(4) Uani 1 1 d . . . . .
H24 H 0.8192 0.0201 0.4811 0.028 Uiso 1 1 calc R U . . .
C25 C 0.84368(11) 0.13145(12) 0.49916(10) 0.0239(4) Uani 1 1 d . . . . .
H25 H 0.8870 0.1449 0.5274 0.029 Uiso 1 1 calc R U . . .
C26 C 0.82122(12) 0.18602(12) 0.48536(9) 0.0229(4) Uani 1 1 d . . . . .
H26 H 0.8495 0.2369 0.5039 0.027 Uiso 1 1 calc R U . . .
C27 C 0.75755(11) 0.16670(11) 0.44458(9) 0.0204(4) Uani 1 1 d . . . . .
H27 H 0.7425 0.2044 0.4352 0.024 Uiso 1 1 calc R U . . .
N1 N 0.50760(9) 0.03626(9) 0.30772(7) 0.0163(3) Uani 1 1 d . . . . .
F1 F 0.67484(8) 0.40313(7) 0.40769(6) 0.0350(3) Uani 1 1 d . . . . .
F2 F 0.65842(9) 0.26344(8) 0.49908(6) 0.0397(3) Uani 1 1 d . . . . .
F3 F 0.07423(8) 0.05334(8) 0.45479(7) 0.0402(3) Uani 1 1 d . . . . .
P1 P 0.39625(3) 0.08044(3) 0.17840(2) 0.01643(13) Uani 1 1 d . . . . .
P2 P 0.6667 0.3333 0.45321(4) 0.02009(19) Uani 1 3 d S T P . .
P3 P 0.0000 0.0000 0.5000 0.0189(3) Uani 1 6 d S T P . .
Cu1 Cu 0.40835(2) 0.0000 0.2500 0.01537(12) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
N1 C1 C2 121.35(17) . . ?
N1 C1 C7 116.25(16) . . ?
C2 C1 C7 122.38(17) . . ?
C3 C2 C1 121.32(17) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 117.82(17) . . ?
C2 C3 C22 119.23(16) . . ?
C4 C3 C22 122.93(17) . . ?
C6 C4 C3 117.26(17) . . ?
C6 C4 C5 118.13(17) . . ?
C3 C4 C5 124.56(17) . . ?
C5 C5 C4 121.54(11) 4 . ?
C5 C5 H5 119.2 4 . ?
C4 C5 H5 119.2 . . ?
N1 C6 C4 123.59(17) . . ?
N1 C6 C6 116.12(10) . 4 ?
C4 C6 C6 120.28(11) . 4 ?
C1 C7 C8 114.08(16) . . ?
C1 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
C1 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C7 117.22(16) 4 . ?
C9 C8 H8A 108.0 4 . ?
C7 C8 H8A 108.0 . . ?
C9 C8 H8B 108.0 4 . ?
C7 C8 H8B 108.0 . . ?
H8A C8 H8B 107.2 . . ?
C8 C9 P1 118.33(14) 4 . ?
C8 C9 H9A 107.7 4 . ?
P1 C9 H9A 107.7 . . ?
C8 C9 H9B 107.7 4 . ?
P1 C9 H9B 107.7 . . ?
H9A C9 H9B 107.1 . . ?
C15 C10 C11 118.77(18) . . ?
C15 C10 P1 122.62(15) . . ?
C11 C10 P1 118.49(15) . . ?
C12 C11 C10 120.63(19) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.5(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 120.12(19) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C21 C16 C17 118.61(18) . . ?
C21 C16 P1 118.22(14) . . ?
C17 C16 P1 123.11(15) . . ?
C18 C17 C16 120.25(19) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.84(19) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 119.87(19) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 121.20(19) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C27 C22 C23 119.07(17) . . ?
C27 C22 C3 119.09(17) . . ?
C23 C22 C3 121.71(17) . . ?
C24 C23 C22 120.30(18) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 119.92(19) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.26(18) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.32(19) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 120.13(19) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
C1 N1 C6 118.64(16) . . ?
C1 N1 Cu1 126.95(13) . . ?
C6 N1 Cu1 114.25(12) . . ?
C10 P1 C16 103.74(9) . . yes
C10 P1 C9 105.65(9) . . yes
C16 P1 C9 101.60(9) . . yes
C10 P1 Cu1 116.11(6) . . yes
C16 P1 Cu1 119.02(6) . . yes
C9 P1 Cu1 109.07(6) . . yes
F1 P2 F1 90.07(7) 3_665 . ?
F1 P2 F1 90.07(7) 3_665 2_655 ?
F1 P2 F1 90.07(7) . 2_655 ?
F1 P2 F2 90.09(7) 3_665 . ?
F1 P2 F2 179.81(9) . . ?
F1 P2 F2 90.03(7) 2_655 . ?
F1 P2 F2 90.03(7) 3_665 2_655 ?
F1 P2 F2 90.09(7) . 2_655 ?
F1 P2 F2 179.81(10) 2_655 2_655 ?
F2 P2 F2 89.81(8) . 2_655 ?
F1 P2 F2 179.82(8) 3_665 3_665 ?
F1 P2 F2 90.03(7) . 3_665 ?
F1 P2 F2 90.09(7) 2_655 3_665 ?
F2 P2 F2 89.81(8) . 3_665 ?
F2 P2 F2 89.81(8) 2_655 3_665 ?
F3 P3 F3 180.00(8) 8_556 2 ?
F3 P3 F3 90.46(8) 8_556 7_556 ?
F3 P3 F3 89.54(8) 2 7_556 ?
F3 P3 F3 89.55(8) 8_556 . ?
F3 P3 F3 90.45(8) 2 . ?
F3 P3 F3 180.0 7_556 . ?
F3 P3 F3 90.46(8) 8_556 9_556 ?
F3 P3 F3 89.54(8) 2 9_556 ?
F3 P3 F3 90.45(8) 7_556 9_556 ?
F3 P3 F3 89.55(8) . 9_556 ?
F3 P3 F3 89.54(8) 8_556 3 ?
F3 P3 F3 90.46(8) 2 3 ?
F3 P3 F3 89.55(8) 7_556 3 ?
F3 P3 F3 90.45(8) . 3 ?
F3 P3 F3 180.00(7) 9_556 3 ?
N1 Cu1 N1 79.09(8) . 4 yes
N1 Cu1 P1 122.27(4) . . yes
N1 Cu1 P1 100.05(4) 4 . ?
N1 Cu1 P1 100.05(4) . 4 yes
N1 Cu1 P1 122.27(4) 4 4 ?
P1 Cu1 P1 125.32(3) . 4 yes
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
C1 N1 1.337(2) . ?
C1 C2 1.401(3) . ?
C1 C7 1.499(3) . yes
C2 C3 1.382(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.429(3) . ?
C3 C22 1.487(3) . ?
C4 C6 1.405(3) . ?
C4 C5 1.437(3) . ?
C5 C5 1.361(4) 4 ?
C5 H5 0.9500 . ?
C6 N1 1.359(2) . ?
C6 C6 1.447(4) 4 ?
C7 C8 1.536(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.533(3) 4 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C8 1.533(3) 4 ?
C9 P1 1.8563(19) . yes
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.394(3) . ?
C10 C11 1.397(3) . ?
C10 P1 1.8290(19) . yes
C11 C12 1.388(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.387(3) . ?
C16 C17 1.398(3) . ?
C16 P1 1.8352(19) . yes
C17 C18 1.395(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.400(3) . ?
C22 C23 1.401(3) . ?
C23 C24 1.392(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
N1 Cu1 2.0782(16) . yes
F1 P2 1.5983(13) . ?
F2 P2 1.6033(13) . ?
F3 P3 1.5979(13) . ?
P1 Cu1 2.2502(5) . yes
P2 F1 1.5982(13) 3_665 ?
P2 F1 1.5983(13) 2_655 ?
P2 F2 1.6034(13) 2_655 ?
P2 F2 1.6034(13) 3_665 ?
P3 F3 1.5978(13) 8_556 ?
P3 F3 1.5978(13) 2 ?
P3 F3 1.5979(13) 7_556 ?
P3 F3 1.5980(13) 9_556 ?
P3 F3 1.5980(13) 3 ?
Cu1 N1 2.0782(16) 4 ?
Cu1 P1 2.2502(5) 4 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.1(3) . . . . ?
C7 C1 C2 C3 177.98(17) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C1 C2 C3 C22 178.83(17) . . . . ?
C2 C3 C4 C6 -0.4(3) . . . . ?
C22 C3 C4 C6 -179.24(17) . . . . ?
C2 C3 C4 C5 177.11(18) . . . . ?
C22 C3 C4 C5 -1.8(3) . . . . ?
C6 C4 C5 C5 -1.8(3) . . . 4 ?
C3 C4 C5 C5 -179.2(2) . . . 4 ?
C3 C4 C6 N1 1.1(3) . . . . ?
C5 C4 C6 N1 -176.52(17) . . . . ?
C3 C4 C6 C6 -179.6(2) . . . 4 ?
C5 C4 C6 C6 2.7(3) . . . 4 ?
N1 C1 C7 C8 90.3(2) . . . . ?
C2 C1 C7 C8 -87.9(2) . . . . ?
C1 C7 C8 C9 -49.0(2) . . . 4 ?
C15 C10 C11 C12 2.3(3) . . . . ?
P1 C10 C11 C12 178.44(16) . . . . ?
C10 C11 C12 C13 -2.1(3) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 C15 1.9(3) . . . . ?
C11 C10 C15 C14 -0.4(3) . . . . ?
P1 C10 C15 C14 -176.44(16) . . . . ?
C13 C14 C15 C10 -1.6(3) . . . . ?
C21 C16 C17 C18 0.0(3) . . . . ?
P1 C16 C17 C18 -177.12(17) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C17 C16 C21 C20 -0.4(3) . . . . ?
P1 C16 C21 C20 176.86(16) . . . . ?
C19 C20 C21 C16 0.9(3) . . . . ?
C2 C3 C22 C27 -47.7(2) . . . . ?
C4 C3 C22 C27 131.19(19) . . . . ?
C2 C3 C22 C23 128.1(2) . . . . ?
C4 C3 C22 C23 -53.0(3) . . . . ?
C27 C22 C23 C24 0.3(3) . . . . ?
C3 C22 C23 C24 -175.46(17) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C24 C25 C26 C27 0.6(3) . . . . ?
C25 C26 C27 C22 0.1(3) . . . . ?
C23 C22 C27 C26 -0.6(3) . . . . ?
C3 C22 C27 C26 175.34(17) . . . . ?
C2 C1 N1 C6 0.8(3) . . . . ?
C7 C1 N1 C6 -177.40(16) . . . . ?
C2 C1 N1 Cu1 176.11(13) . . . . ?
C7 C1 N1 Cu1 -2.1(2) . . . . ?
C4 C6 N1 C1 -1.4(3) . . . . ?
C6 C6 N1 C1 179.35(19) 4 . . . ?
C4 C6 N1 Cu1 -177.21(14) . . . . ?
C6 C6 N1 Cu1 3.5(2) 4 . . . ?
C15 C10 P1 C16 -5.49(18) . . . . ?
C11 C10 P1 C16 178.51(15) . . . . ?
C15 C10 P1 C9 -111.96(17) . . . . ?
C11 C10 P1 C9 72.04(17) . . . . ?
C15 C10 P1 Cu1 127.03(15) . . . . ?
C11 C10 P1 Cu1 -48.97(17) . . . . ?
C21 C16 P1 C10 89.90(16) . . . . ?
C17 C16 P1 C10 -92.95(18) . . . . ?
C21 C16 P1 C9 -160.61(16) . . . . ?
C17 C16 P1 C9 16.54(19) . . . . ?
C21 C16 P1 Cu1 -40.92(17) . . . . ?
C17 C16 P1 Cu1 136.24(15) . . . . ?
C8 C9 P1 C10 -67.27(16) 4 . . . ?
C8 C9 P1 C16 -175.29(14) 4 . . . ?
C8 C9 P1 Cu1 58.20(16) 4 . . . ?
