#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:06:45 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268745 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/78/7707861.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_7707861
loop_
_publ_author_name
'Mahoro, Gilbert Umuhire'
'Fresta, Elisa'
'Elie, Margaux'
'di Nasso, Davide'
'Zhang, Qi'
'Lohier, Jean-François'
'Renaud, Jean-Luc'
'Linares, Mathieu'
'Wannemacher, Reinhold'
'Cabanillas-Gonzalez, Juan'
'Costa, Rubén D'
'Gaillard, Sylvain'
_publ_section_title
;
 Towards rainbow photo/electro-luminescence in copper(i) complexes with
 the versatile bridged bis-pyridyl ancillary ligand.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11049
_journal_page_last               11060
_journal_paper_doi               10.1039/d1dt01689j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C46 H36 Cu F6 N2 O2 P3'
_chemical_formula_sum            'C46 H36 Cu F6 N2 O2 P3'
_chemical_formula_weight         919.22
_chemical_name_systematic
;
Copper(I) [2-(2-diphenylphosphanylphenoxy)phenyl]-diphenylphosphane, 2,2'-Oxydipyridine] hexafluorophosphate 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-05-21 deposited with the CCDC.	2021-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                98.0810(10)
_cell_angle_beta                 103.8090(10)
_cell_angle_gamma                102.7780(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4849(4)
_cell_length_b                   13.5940(5)
_cell_length_c                   14.4864(5)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      40.23
_cell_measurement_theta_min      2.58
_cell_volume                     2279.39(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            97639
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.318
_diffrn_reflns_theta_min         2.581
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2015/1'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.5874
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         21992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0568P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1256
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14943
_reflns_number_total             21992
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01689j2.cif
_cod_data_source_block           mahoro12_0m_a_sqd
_cod_depositor_comments
'Adding full bibliography for 7707855--7707861.cif.'
_cod_original_cell_volume        2279.38(14)
_cod_database_code               7707861
_shelx_shelxl_version_number     2017/1
_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.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_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
Cu1 Cu 0.41051(2) 0.68978(2) 0.34274(2) 0.02002(4) Uani 1 1 d . . . . .
P1 P 0.30126(3) 0.79792(3) 0.30094(2) 0.02119(6) Uani 1 1 d . . . . .
P2 P 0.45424(3) 0.61294(3) 0.21433(2) 0.01980(6) Uani 1 1 d . . . . .
P3 P 0.99194(3) 0.34422(3) 0.29319(3) 0.02998(8) Uani 1 1 d . . . . .
O2 O 0.48059(8) 0.82553(7) 0.19321(7) 0.02460(18) Uani 1 1 d . . . . .
F4 F 0.86435(8) 0.27638(10) 0.27817(7) 0.0514(3) Uani 1 1 d . . . . .
F2 F 1.01785(9) 0.35060(9) 0.40720(7) 0.0492(3) Uani 1 1 d . . . . .
O1 O 0.54069(9) 0.62012(8) 0.51925(8) 0.0317(2) Uani 1 1 d . . . . .
F1 F 1.12078(9) 0.40950(8) 0.30888(8) 0.0454(2) Uani 1 1 d . . . . .
F5 F 0.96702(10) 0.33502(11) 0.17881(7) 0.0542(3) Uani 1 1 d . . . . .
F6 F 1.03401(9) 0.24075(8) 0.28312(8) 0.0489(3) Uani 1 1 d . . . . .
N1 N 0.35295(9) 0.61829(8) 0.44595(8) 0.0234(2) Uani 1 1 d . . . . .
N2 N 0.56713(9) 0.76220(8) 0.44677(8) 0.0225(2) Uani 1 1 d . . . . .
F3 F 0.95005(12) 0.44563(10) 0.30318(11) 0.0660(4) Uani 1 1 d . . . . .
C17 C 0.17852(11) 0.74137(11) 0.19398(9) 0.0249(2) Uani 1 1 d . . . . .
C41 C 0.40512(11) 0.47318(10) 0.17800(9) 0.0221(2) Uani 1 1 d . . . . .
C1 C 0.43196(12) 0.61907(10) 0.52580(10) 0.0253(2) Uani 1 1 d . . . . .
C35 C 0.60607(11) 0.63811(10) 0.22288(9) 0.0234(2) Uani 1 1 d . . . . .
C5 C 0.24537(12) 0.60699(11) 0.45319(10) 0.0277(3) Uani 1 1 d . . . . .
H5 H 0.186475 0.603979 0.396671 0.033 Uiso 1 1 calc R U . . .
C11 C 0.37351(11) 0.91796(10) 0.27326(9) 0.0245(2) Uani 1 1 d . . . . .
C12 C 0.45409(12) 0.91762(10) 0.22149(9) 0.0252(2) Uani 1 1 d . . . . .
C46 C 0.46115(13) 0.41406(11) 0.12930(10) 0.0280(3) Uani 1 1 d . . . . .
H46 H 0.528576 0.446791 0.114302 0.034 Uiso 1 1 calc R U . . .
C42 C 0.30706(12) 0.42345(11) 0.20025(10) 0.0284(3) Uani 1 1 d . . . . .
H42 H 0.269771 0.462672 0.235118 0.034 Uiso 1 1 calc R U . . .
C30 C 0.41100(11) 0.76066(11) 0.10652(9) 0.0238(2) Uani 1 1 d . . . . .
C34 C 0.32726(12) 0.58717(12) 0.01711(9) 0.0274(3) Uani 1 1 d . . . . .
H34 H 0.315073 0.514993 0.012935 0.033 Uiso 1 1 calc R U . . .
C23 C 0.23500(11) 0.83799(10) 0.39455(9) 0.0240(2) Uani 1 1 d . . . . .
C29 C 0.39453(11) 0.65517(11) 0.10323(9) 0.0232(2) Uani 1 1 d . . . . .
C6 C 0.61096(11) 0.70861(10) 0.50882(9) 0.0236(2) Uani 1 1 d . . . . .
C40 C 0.67731(12) 0.61820(11) 0.30422(10) 0.0278(3) Uani 1 1 d . . . . .
H40 H 0.646624 0.596682 0.354345 0.033 Uiso 1 1 calc R U . . .
C18 C 0.13426(13) 0.79820(14) 0.12928(11) 0.0352(3) Uani 1 1 d . . . . .
H18 H 0.170031 0.869419 0.137359 0.042 Uiso 1 1 calc R U . . .
C7 C 0.72476(12) 0.73182(13) 0.56075(11) 0.0319(3) Uani 1 1 d . . . . .
H7 H 0.751727 0.690240 0.603669 0.038 Uiso 1 1 calc R U . . .
C28 C 0.12009(12) 0.83627(12) 0.37398(11) 0.0321(3) Uani 1 1 d . . . . .
H28 H 0.076193 0.826302 0.308450 0.039 Uiso 1 1 calc R U . . .
C10 C 0.63998(12) 0.84664(11) 0.43647(10) 0.0274(3) Uani 1 1 d . . . . .
H10 H 0.610712 0.887236 0.393513 0.033 Uiso 1 1 calc R U . . .
C22 C 0.12470(12) 0.63765(12) 0.18150(10) 0.0299(3) Uani 1 1 d . . . . .
H22 H 0.155259 0.598587 0.225493 0.036 Uiso 1 1 calc R U . . .
C24 C 0.29887(14) 0.85685(12) 0.49106(10) 0.0313(3) Uani 1 1 d . . . . .
H24 H 0.378080 0.860057 0.506398 0.038 Uiso 1 1 calc R U . . .
C33 C 0.27769(13) 0.62473(13) -0.06305(10) 0.0331(3) Uani 1 1 d . . . . .
H33 H 0.231025 0.578066 -0.121141 0.040 Uiso 1 1 calc R U . . .
C45 C 0.41861(15) 0.30805(12) 0.10292(11) 0.0341(3) Uani 1 1 d . . . . .
H45 H 0.457587 0.268214 0.070656 0.041 Uiso 1 1 calc R U . . .
C21 C 0.02695(13) 0.59010(14) 0.10575(11) 0.0378(3) Uani 1 1 d . . . . .
H21 H -0.010056 0.519318 0.098580 0.045 Uiso 1 1 calc R U . . .
C32 C 0.29650(13) 0.72937(13) -0.05782(11) 0.0344(3) Uani 1 1 d . . . . .
H32 H 0.263398 0.754481 -0.112758 0.041 Uiso 1 1 calc R U . . .
C13 C 0.51417(14) 1.00711(12) 0.20154(12) 0.0345(3) Uani 1 1 d . . . . .
H13 H 0.569424 1.004867 0.166706 0.041 Uiso 1 1 calc R U . . .
C31 C 0.36307(13) 0.79819(12) 0.02662(10) 0.0306(3) Uani 1 1 d . . . . .
H31 H 0.375884 0.870301 0.029946 0.037 Uiso 1 1 calc R U . . .
C39 C 0.79297(12) 0.62965(13) 0.31242(12) 0.0355(3) Uani 1 1 d . . . . .
H39 H 0.840843 0.615502 0.367765 0.043 Uiso 1 1 calc R U . . .
C43 C 0.26323(14) 0.31726(12) 0.17206(12) 0.0345(3) Uani 1 1 d . . . . .
H43 H 0.195228 0.284180 0.186015 0.041 Uiso 1 1 calc R U . . .
C16 C 0.35384(14) 1.01323(11) 0.30461(11) 0.0323(3) Uani 1 1 d . . . . .
H16 H 0.299422 1.016261 0.340190 0.039 Uiso 1 1 calc R U . . .
C44 C 0.31962(15) 0.25970(12) 0.12326(11) 0.0358(3) Uani 1 1 d . . . . .
H44 H 0.290117 0.187020 0.103836 0.043 Uiso 1 1 calc R U . . .
C20 C -0.01625(14) 0.64679(15) 0.04062(11) 0.0421(4) Uani 1 1 d . . . . .
H20 H -0.082469 0.614576 -0.012066 0.051 Uiso 1 1 calc R U . . .
C3 C 0.30191(16) 0.60583(13) 0.62159(12) 0.0380(3) Uani 1 1 d . . . . .
H3 H 0.285135 0.604130 0.682042 0.046 Uiso 1 1 calc R U . . .
C4 C 0.21665(14) 0.59957(12) 0.53888(12) 0.0344(3) Uani 1 1 d . . . . .
H4 H 0.139560 0.590320 0.540706 0.041 Uiso 1 1 calc R U . . .
C2 C 0.41205(14) 0.61461(12) 0.61525(11) 0.0338(3) Uani 1 1 d . . . . .
H2 H 0.472384 0.617494 0.670652 0.041 Uiso 1 1 calc R U . . .
C15 C 0.41293(16) 1.10312(12) 0.28426(12) 0.0394(4) Uani 1 1 d . . . . .
H15 H 0.398394 1.166925 0.305685 0.047 Uiso 1 1 calc R U . . .
C9 C 0.75421(13) 0.87670(12) 0.48498(12) 0.0352(3) Uani 1 1 d . . . . .
H9 H 0.802673 0.936794 0.475707 0.042 Uiso 1 1 calc R U . . .
C25 C 0.24725(17) 0.87103(13) 0.56525(11) 0.0386(4) Uani 1 1 d . . . . .
H25 H 0.291634 0.884984 0.631061 0.046 Uiso 1 1 calc R U . . .
C36 C 0.65294(13) 0.67165(14) 0.15152(11) 0.0367(3) Uani 1 1 d . . . . .
H36 H 0.605812 0.687074 0.096533 0.044 Uiso 1 1 calc R U . . .
C14 C 0.49236(16) 1.10009(12) 0.23324(13) 0.0404(4) Uani 1 1 d . . . . .
H14 H 0.532507 1.161835 0.219604 0.049 Uiso 1 1 calc R U . . .
C8 C 0.79789(13) 0.81809(13) 0.54773(12) 0.0369(3) Uani 1 1 d . . . . .
H8 H 0.877025 0.836862 0.581396 0.044 Uiso 1 1 calc R U . . .
C26 C 0.13251(16) 0.86495(13) 0.54382(12) 0.0393(4) Uani 1 1 d . . . . .
H26 H 0.096935 0.871721 0.594629 0.047 Uiso 1 1 calc R U . . .
C19 C 0.03676(15) 0.74994(16) 0.05220(12) 0.0455(4) Uani 1 1 d . . . . .
H19 H 0.006714 0.788458 0.007389 0.055 Uiso 1 1 calc R U . . .
C38 C 0.83785(13) 0.66143(14) 0.24039(14) 0.0423(4) Uani 1 1 d . . . . .
H38 H 0.916677 0.668778 0.245726 0.051 Uiso 1 1 calc R U . . .
C27 C 0.06880(14) 0.84899(14) 0.44830(13) 0.0413(4) Uani 1 1 d . . . . .
H27 H -0.010160 0.846714 0.433501 0.050 Uiso 1 1 calc R U . . .
C37 C 0.76815(15) 0.68280(16) 0.15989(14) 0.0475(4) Uani 1 1 d . . . . .
H37 H 0.799459 0.705146 0.110362 0.057 Uiso 1 1 calc R U . . .
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'
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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 Cu1 N2 89.63(4) . . ?
N1 Cu1 P2 126.25(3) . . ?
N2 Cu1 P2 105.81(3) . . ?
N1 Cu1 P1 107.60(3) . . ?
N2 Cu1 P1 113.94(3) . . ?
P2 Cu1 P1 111.668(13) . . ?
C11 P1 C23 104.94(6) . . ?
C11 P1 C17 104.01(6) . . ?
C23 P1 C17 103.00(6) . . ?
C11 P1 Cu1 116.25(4) . . ?
C23 P1 Cu1 113.15(4) . . ?
C17 P1 Cu1 114.11(4) . . ?
C41 P2 C35 102.55(6) . . ?
C41 P2 C29 102.81(6) . . ?
C35 P2 C29 103.58(6) . . ?
C41 P2 Cu1 118.33(4) . . ?
C35 P2 Cu1 115.77(4) . . ?
C29 P2 Cu1 111.98(4) . . ?
F3 P3 F2 90.59(7) . . ?
F3 P3 F5 90.94(7) . . ?
F2 P3 F5 178.47(7) . . ?
F3 P3 F4 90.04(7) . . ?
F2 P3 F4 89.92(6) . . ?
F5 P3 F4 90.02(6) . . ?
F3 P3 F1 91.41(7) . . ?
F2 P3 F1 89.60(6) . . ?
F5 P3 F1 90.42(6) . . ?
F4 P3 F1 178.48(7) . . ?
F3 P3 F6 179.72(7) . . ?
F2 P3 F6 89.33(6) . . ?
F5 P3 F6 89.14(7) . . ?
F4 P3 F6 89.69(7) . . ?
F1 P3 F6 88.86(6) . . ?
C30 O2 C12 117.50(10) . . ?
C6 O1 C1 119.84(10) . . ?
C1 N1 C5 116.49(11) . . ?
C1 N1 Cu1 116.45(9) . . ?
C5 N1 Cu1 122.44(9) . . ?
C6 N2 C10 116.57(11) . . ?
C6 N2 Cu1 118.26(9) . . ?
C10 N2 Cu1 122.29(8) . . ?
C22 C17 C18 119.45(13) . . ?
C22 C17 P1 117.19(10) . . ?
C18 C17 P1 123.25(12) . . ?
C42 C41 C46 118.95(13) . . ?
C42 C41 P2 117.95(10) . . ?
C46 C41 P2 123.10(10) . . ?
N1 C1 O1 118.32(12) . . ?
N1 C1 C2 124.47(13) . . ?
O1 C1 C2 117.15(12) . . ?
C36 C35 C40 118.91(12) . . ?
C36 C35 P2 123.52(10) . . ?
C40 C35 P2 117.51(10) . . ?
N1 C5 C4 123.17(14) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C12 C11 C16 117.37(13) . . ?
C12 C11 P1 119.89(10) . . ?
C16 C11 P1 122.71(11) . . ?
C13 C12 C11 122.16(13) . . ?
C13 C12 O2 118.44(13) . . ?
C11 C12 O2 119.30(12) . . ?
C45 C46 C41 120.17(14) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C43 C42 C41 120.79(13) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C31 C30 O2 122.26(13) . . ?
C31 C30 C29 121.54(13) . . ?
O2 C30 C29 116.17(11) . . ?
C29 C34 C33 120.36(14) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C28 C23 C24 118.83(13) . . ?
C28 C23 P1 122.68(10) . . ?
C24 C23 P1 117.86(10) . . ?
C30 C29 C34 118.22(12) . . ?
C30 C29 P2 118.31(9) . . ?
C34 C29 P2 123.34(11) . . ?
N2 C6 O1 118.56(11) . . ?
N2 C6 C7 124.85(13) . . ?
O1 C6 C7 116.49(11) . . ?
C39 C40 C35 120.48(14) . . ?
C39 C40 H40 119.8 . . ?
C35 C40 H40 119.8 . . ?
C17 C18 C19 119.54(16) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C6 C7 C8 117.32(13) . . ?
C6 C7 H7 121.3 . . ?
C8 C7 H7 121.3 . . ?
C27 C28 C23 120.56(14) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
N2 C10 C9 123.15(12) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C17 C22 C21 120.99(14) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C23 C24 C25 120.26(15) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C32 C33 C34 120.04(14) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C46 C45 C44 120.39(14) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C20 C21 C22 119.39(16) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C33 C32 C31 120.63(13) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C12 C13 C14 119.04(15) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C32 C31 C30 119.21(14) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C38 C39 C40 119.94(14) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C42 C43 C44 119.51(15) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C15 C16 C11 120.86(15) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C45 C44 C43 120.16(14) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C19 C20 C21 120.09(14) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C4 C3 C2 118.98(14) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 118.78(14) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C3 C2 C1 118.00(14) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C14 C15 C16 120.27(15) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C10 C9 C8 118.96(14) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C26 C25 C24 120.32(15) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C37 C36 C35 120.42(15) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C15 C14 C13 120.29(15) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C7 C8 C9 119.13(13) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C25 C26 C27 119.93(15) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C20 C19 C18 120.52(16) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C39 C38 C37 120.05(14) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C26 C27 C28 120.02(16) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C36 C37 C38 120.19(16) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
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 N1 2.0759(11) . ?
Cu1 N2 2.0949(11) . ?
Cu1 P2 2.2450(3) . ?
Cu1 P1 2.2652(4) . ?
P1 C11 1.8283(14) . ?
P1 C23 1.8296(13) . ?
P1 C17 1.8305(13) . ?
P2 C41 1.8200(13) . ?
P2 C35 1.8206(13) . ?
P2 C29 1.8307(13) . ?
P3 F3 1.5792(12) . ?
P3 F2 1.5913(10) . ?
P3 F5 1.5926(10) . ?
P3 F4 1.6011(11) . ?
P3 F1 1.6013(10) . ?
P3 F6 1.6066(11) . ?
O2 C30 1.3922(16) . ?
O2 C12 1.3958(16) . ?
O1 C6 1.3736(17) . ?
O1 C1 1.3804(17) . ?
N1 C1 1.3260(17) . ?
N1 C5 1.3488(17) . ?
N2 C6 1.3281(16) . ?
N2 C10 1.3485(17) . ?
C17 C22 1.387(2) . ?
C17 C18 1.388(2) . ?
C41 C42 1.3940(19) . ?
C41 C46 1.3993(18) . ?
C1 C2 1.3834(19) . ?
C35 C36 1.386(2) . ?
C35 C40 1.3960(18) . ?
C5 C4 1.383(2) . ?
C5 H5 0.9500 . ?
C11 C12 1.3913(19) . ?
C11 C16 1.4044(19) . ?
C12 C13 1.387(2) . ?
C46 C45 1.384(2) . ?
C46 H46 0.9500 . ?
C42 C43 1.389(2) . ?
C42 H42 0.9500 . ?
C30 C31 1.3888(18) . ?
C30 C29 1.3953(19) . ?
C34 C29 1.3959(19) . ?
C34 C33 1.3984(19) . ?
C34 H34 0.9500 . ?
C23 C28 1.3881(19) . ?
C23 C24 1.3902(19) . ?
C6 C7 1.3816(19) . ?
C40 C39 1.3917(19) . ?
C40 H40 0.9500 . ?
C18 C19 1.397(2) . ?
C18 H18 0.9500 . ?
C7 C8 1.384(2) . ?
C7 H7 0.9500 . ?
C28 C27 1.387(2) . ?
C28 H28 0.9500 . ?
C10 C9 1.3703(19) . ?
C10 H10 0.9500 . ?
C22 C21 1.387(2) . ?
C22 H22 0.9500 . ?
C24 C25 1.391(2) . ?
C24 H24 0.9500 . ?
C33 C32 1.378(2) . ?
C33 H33 0.9500 . ?
C45 C44 1.384(2) . ?
C45 H45 0.9500 . ?
C21 C20 1.386(3) . ?
C21 H21 0.9500 . ?
C32 C31 1.383(2) . ?
C32 H32 0.9500 . ?
C13 C14 1.390(2) . ?
C13 H13 0.9500 . ?
C31 H31 0.9500 . ?
C39 C38 1.374(3) . ?
C39 H39 0.9500 . ?
C43 C44 1.390(2) . ?
C43 H43 0.9500 . ?
C16 C15 1.389(2) . ?
C16 H16 0.9500 . ?
C44 H44 0.9500 . ?
C20 C19 1.379(3) . ?
C20 H20 0.9500 . ?
C3 C4 1.378(2) . ?
C3 C2 1.380(2) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C2 H2 0.9500 . ?
C15 C14 1.375(3) . ?
C15 H15 0.9500 . ?
C9 C8 1.385(2) . ?
C9 H9 0.9500 . ?
C25 C26 1.372(3) . ?
C25 H25 0.9500 . ?
C36 C37 1.386(2) . ?
C36 H36 0.9500 . ?
C14 H14 0.9500 . ?
C8 H8 0.9500 . ?
C26 C27 1.381(3) . ?
C26 H26 0.9500 . ?
C19 H19 0.9500 . ?
C38 C37 1.387(3) . ?
C38 H38 0.9500 . ?
C27 H27 0.9500 . ?
C37 H37 0.9500 . ?
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 -0.002 0.000 0.000 387 87 ' '
