# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2248070'
loop_
_audit_author_name
_audit_author_address
'Hiroyuki Takeda'
;Gunma University
Japan
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        '[Cu(PPh2Et)2bcp(PF6)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H46 Cu N2 P2, (P F6)'
_chemical_formula_sum            'C27 H23 Cu0.50 F3 N P1.50'
_chemical_formula_weight         496.69

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'

_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'

_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.
;

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'

_cell_length_a                   19.7560(4)
_cell_length_b                   19.7560(4)
_cell_length_c                   20.2456(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6843.2(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    70220
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      68.245

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             3072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.221
_shelx_estimated_absorpt_T_min   0.691
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.843135
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   
'Empirical Absorption Correction   March 2001 T Higashi'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II IP Area Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76208
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.368
_diffrn_reflns_theta_max         68.234
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4194
_reflns_number_gt                3999
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'PROCESS-AUTO (Rigaku, 2002)'
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2002)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 2002)'
_computing_structure_solution    'SIR2014 (Burla et al., 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²+5.8346P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4194
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1012
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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 . . . ?

_refine_diff_density_max         0.491
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.077

_shelxl_version_number           2014/6



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_chemical_properties_physical    Light-sensitive
