#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:06:45 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268745 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/78/7707860.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_7707860
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 O3 P3 S'
_chemical_formula_sum            'C46 H36 Cu F6 N2 O3 P3 S'
_chemical_formula_weight         967.28
_chemical_name_systematic
;
Copper(I) [2-(2-diphenylphosphanylphenoxy)phenyl]
-diphenylphosphane, 2,2'-dipyridylsulfone] 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-2018/3
_audit_update_record
;
2021-05-21 deposited with the CCDC.	2021-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                96.067(2)
_cell_angle_beta                 111.521(2)
_cell_angle_gamma                93.100(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0630(6)
_cell_length_b                   13.2432(7)
_cell_length_c                   15.9305(8)
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.27
_cell_volume                     2342.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            70012
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.534
_diffrn_reflns_theta_min         1.831
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2016/1'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.6134
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         14275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0451P)²+0.4117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11375
_reflns_number_total             14275
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01689j2.cif
_cod_data_source_block           mahoro19_0m_a_sqd
_cod_depositor_comments
'Adding full bibliography for 7707855--7707861.cif.'
_cod_database_code               7707860
_shelx_shelxl_version_number     2018/3
_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
F1A F 0.9703(4) 0.8934(3) 0.8734(7) 0.059(2) Uani 0.420(12) 1 d . . P A 1
F2A F 1.0248(7) 0.7989(9) 0.9876(5) 0.076(2) Uani 0.420(12) 1 d . . P A 1
F3A F 1.0185(7) 0.6631(5) 0.8899(7) 0.056(2) Uani 0.420(12) 1 d . . P A 1
F4A F 0.9673(7) 0.7566(6) 0.7766(3) 0.0717(19) Uani 0.420(12) 1 d . . P A 1
F1B F 0.9951(5) 0.8969(2) 0.9333(7) 0.0760(19) Uani 0.580(12) 1 d . . P A 2
F2B F 1.0376(5) 0.7512(6) 0.9910(4) 0.0689(13) Uani 0.580(12) 1 d . . P A 2
F3B F 0.9804(6) 0.6654(4) 0.8502(6) 0.0677(17) Uani 0.580(12) 1 d . . P A 2
F4B F 0.9373(4) 0.8125(7) 0.7919(3) 0.097(2) Uani 0.580(12) 1 d . . P A 2
Cu1 Cu 0.32155(2) 0.26510(2) 0.73102(2) 0.01873(5) Uani 1 1 d . . . . .
P1 P 0.50254(3) 0.24355(3) 0.84048(3) 0.01886(8) Uani 1 1 d . . . . .
S1 S 0.05255(3) 0.31995(3) 0.73087(3) 0.02456(8) Uani 1 1 d . . . . .
P2 P 0.31719(3) 0.25159(3) 0.58809(3) 0.01981(8) Uani 1 1 d . . . . .
P3 P 0.98957(4) 0.77976(3) 0.88707(3) 0.03152(10) Uani 1 1 d . . . . .
O3 O 0.54439(9) 0.36885(8) 0.70817(7) 0.0219(2) Uani 1 1 d . . . . .
F5 F 1.12602(11) 0.80293(9) 0.89692(10) 0.0522(3) Uani 1 1 d . . . . .
O1 O 0.02608(11) 0.28274(10) 0.63701(8) 0.0338(3) Uani 1 1 d . . . . .
O2 O -0.04188(11) 0.35146(11) 0.75900(10) 0.0383(3) Uani 1 1 d . . . . .
N2 N 0.20480(11) 0.17858(10) 0.77549(9) 0.0219(2) Uani 1 1 d . . . . .
N1 N 0.26985(11) 0.40928(10) 0.76134(9) 0.0217(2) Uani 1 1 d . . . . .
F6 F 0.85653(12) 0.75809(11) 0.88162(14) 0.0746(5) Uani 1 1 d . . . . .
C30 C 0.56622(14) 0.28712(12) 0.65597(10) 0.0218(3) Uani 1 1 d . . . . .
C29 C 0.46635(13) 0.23046(12) 0.58910(10) 0.0219(3) Uani 1 1 d . . . . .
C12 C 0.62890(13) 0.39845(11) 0.79684(11) 0.0221(3) Uani 1 1 d . . . . .
C11 C 0.61826(13) 0.34984(11) 0.86777(11) 0.0216(3) Uani 1 1 d . . . . .
C1 C 0.16192(13) 0.42715(11) 0.76229(10) 0.0206(3) Uani 1 1 d . . . . .
C6 C 0.11906(13) 0.22264(12) 0.79655(10) 0.0228(3) Uani 1 1 d . . . . .
C31 C 0.68160(14) 0.26482(13) 0.66820(12) 0.0271(3) Uani 1 1 d . . . . .
H31 H 0.748564 0.303004 0.715324 0.033 Uiso 1 1 calc R U . . .
C17 C 0.48703(14) 0.23028(12) 0.94903(10) 0.0228(3) Uani 1 1 d . . . . .
C10 C 0.24093(15) 0.09508(12) 0.81418(12) 0.0266(3) Uani 1 1 d . . . . .
H10 H 0.300792 0.061239 0.800295 0.032 Uiso 1 1 calc R U . . .
C23 C 0.57959(14) 0.13475(11) 0.81834(11) 0.0229(3) Uani 1 1 d . . . . .
C2 C 0.12736(15) 0.52182(13) 0.77950(12) 0.0296(3) Uani 1 1 d . . . . .
H2 H 0.049556 0.529420 0.779623 0.036 Uiso 1 1 calc R U . . .
C7 C 0.07163(15) 0.19140(13) 0.85750(12) 0.0298(3) Uani 1 1 d . . . . .
H7 H 0.013491 0.227638 0.871652 0.036 Uiso 1 1 calc R U . . .
C24 C 0.51871(15) 0.05907(12) 0.74607(11) 0.0249(3) Uani 1 1 d . . . . .
H24 H 0.437284 0.063834 0.709528 0.030 Uiso 1 1 calc R U . . .
C35 C 0.22059(14) 0.14504(12) 0.50854(11) 0.0237(3) Uani 1 1 d . . . . .
C18 C 0.41606(15) 0.29636(14) 0.97524(11) 0.0290(3) Uani 1 1 d . . . . .
H18 H 0.388669 0.351622 0.942155 0.035 Uiso 1 1 calc R U . . .
C16 C 0.69967(15) 0.38372(13) 0.95589(12) 0.0285(3) Uani 1 1 d . . . . .
H16 H 0.694175 0.352378 1.005367 0.034 Uiso 1 1 calc R U . . .
C41 C 0.27731(14) 0.36027(12) 0.52531(11) 0.0253(3) Uani 1 1 d . . . . .
C34 C 0.48562(15) 0.15232(13) 0.53115(11) 0.0281(3) Uani 1 1 d . . . . .
H34 H 0.419116 0.113781 0.483868 0.034 Uiso 1 1 calc R U . . .
C36 C 0.19463(15) 0.05910(13) 0.54364(12) 0.0285(3) Uani 1 1 d . . . . .
H36 H 0.226648 0.057839 0.607572 0.034 Uiso 1 1 calc R U . . .
C3 C 0.21021(17) 0.60612(13) 0.79672(13) 0.0334(4) Uani 1 1 d . . . . .
H3 H 0.190054 0.673103 0.808446 0.040 Uiso 1 1 calc R U . . .
C9 C 0.19531(16) 0.05532(13) 0.87369(12) 0.0317(4) Uani 1 1 d . . . . .
H9 H 0.221495 -0.005631 0.897755 0.038 Uiso 1 1 calc R U . . .
C5 C 0.34840(15) 0.49194(12) 0.77874(12) 0.0278(3) Uani 1 1 d . . . . .
H5 H 0.425970 0.482384 0.778928 0.033 Uiso 1 1 calc R U . . .
C25 C 0.57555(18) -0.02361(14) 0.72657(13) 0.0345(4) Uani 1 1 d . . . . .
H25 H 0.533241 -0.075046 0.676922 0.041 Uiso 1 1 calc R U . . .
C28 C 0.69920(16) 0.12648(14) 0.87157(13) 0.0330(4) Uani 1 1 d . . . . .
H28 H 0.742248 0.177835 0.921093 0.040 Uiso 1 1 calc R U . . .
C40 C 0.17118(18) 0.14558(16) 0.41449(12) 0.0395(4) Uani 1 1 d . . . . .
H40 H 0.187793 0.203622 0.389129 0.047 Uiso 1 1 calc R U . . .
C4 C 0.32173(16) 0.59064(13) 0.79646(13) 0.0321(4) Uani 1 1 d . . . . .
H4 H 0.380039 0.646937 0.808280 0.039 Uiso 1 1 calc R U . . .
C15 C 0.78887(17) 0.46280(14) 0.97236(13) 0.0338(4) Uani 1 1 d . . . . .
H15 H 0.844487 0.484491 1.032623 0.041 Uiso 1 1 calc R U . . .
C13 C 0.71576(15) 0.47892(13) 0.81284(12) 0.0297(3) Uani 1 1 d . . . . .
H13 H 0.719879 0.512457 0.764055 0.036 Uiso 1 1 calc R U . . .
C32 C 0.69780(16) 0.18609(15) 0.61073(13) 0.0352(4) Uani 1 1 d . . . . .
H32 H 0.776587 0.170187 0.618709 0.042 Uiso 1 1 calc R U . . .
C37 C 0.12265(16) -0.02473(14) 0.48651(14) 0.0361(4) Uani 1 1 d . . . . .
H37 H 0.106732 -0.083597 0.511147 0.043 Uiso 1 1 calc R U . . .
C22 C 0.52802(18) 0.15088(14) 0.99960(12) 0.0349(4) Uani 1 1 d . . . . .
H22 H 0.577881 0.105716 0.983681 0.042 Uiso 1 1 calc R U . . .
C38 C 0.07399(17) -0.02259(15) 0.39354(14) 0.0389(4) Uani 1 1 d . . . . .
H38 H 0.023845 -0.079756 0.354334 0.047 Uiso 1 1 calc R U . . .
C14 C 0.79637(16) 0.50965(13) 0.90101(13) 0.0343(4) Uani 1 1 d . . . . .
H14 H 0.857459 0.563535 0.912475 0.041 Uiso 1 1 calc R U . . .
C8 C 0.11169(17) 0.10547(14) 0.89727(13) 0.0340(4) Uani 1 1 d . . . . .
H8 H 0.082084 0.081569 0.939982 0.041 Uiso 1 1 calc R U . . .
C42 C 0.16731(17) 0.39609(15) 0.51107(13) 0.0364(4) Uani 1 1 d . . . . .
H42 H 0.116018 0.366993 0.537238 0.044 Uiso 1 1 calc R U . . .
C27 C 0.75511(17) 0.04351(15) 0.85223(15) 0.0401(4) Uani 1 1 d . . . . .
H27 H 0.836103 0.037809 0.889223 0.048 Uiso 1 1 calc R U . . .
C33 C 0.60136(16) 0.13057(14) 0.54220(13) 0.0341(4) Uani 1 1 d . . . . .
H33 H 0.613726 0.077497 0.502515 0.041 Uiso 1 1 calc R U . . .
C19 C 0.38485(17) 0.28232(16) 1.04934(12) 0.0375(4) Uani 1 1 d . . . . .
H19 H 0.336892 0.328172 1.066897 0.045 Uiso 1 1 calc R U . . .
C20 C 0.4235(2) 0.20181(16) 1.09734(13) 0.0424(5) Uani 1 1 d . . . . .
H20 H 0.400108 0.190861 1.146714 0.051 Uiso 1 1 calc R U . . .
C39 C 0.0980(2) 0.06182(18) 0.35790(14) 0.0460(5) Uani 1 1 d . . . . .
H39 H 0.064240 0.062975 0.293985 0.055 Uiso 1 1 calc R U . . .
C26 C 0.69454(18) -0.03064(14) 0.78005(14) 0.0377(4) Uani 1 1 d . . . . .
H26 H 0.734037 -0.086700 0.766725 0.045 Uiso 1 1 calc R U . . .
C46 C 0.35225(17) 0.40497(17) 0.48712(14) 0.0416(5) Uani 1 1 d . . . . .
H46 H 0.428048 0.380990 0.496103 0.050 Uiso 1 1 calc R U . . .
C43 C 0.13133(19) 0.47449(18) 0.45866(15) 0.0465(5) Uani 1 1 d . . . . .
H43 H 0.054701 0.497480 0.448050 0.056 Uiso 1 1 calc R U . . .
C21 C 0.4957(2) 0.13783(16) 1.07373(14) 0.0455(5) Uani 1 1 d . . . . .
H21 H 0.524162 0.083798 1.108184 0.055 Uiso 1 1 calc R U . . .
C44 C 0.20551(19) 0.51919(18) 0.42193(16) 0.0480(5) Uani 1 1 d . . . . .
H44 H 0.180806 0.573619 0.387107 0.058 Uiso 1 1 calc R U . . .
C45 C 0.31565(19) 0.48468(19) 0.43589(16) 0.0516(6) Uani 1 1 d . . . . .
H45 H 0.366964 0.515319 0.410510 0.062 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'
S S 0.1246 0.1234 '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 96.84(5) . . ?
N1 Cu1 P2 107.91(4) . . ?
N2 Cu1 P2 125.52(4) . . ?
N1 Cu1 P1 109.66(4) . . ?
N2 Cu1 P1 99.82(4) . . ?
P2 Cu1 P1 115.166(15) . . ?
C11 P1 C23 102.03(7) . . ?
C11 P1 C17 104.45(7) . . ?
C23 P1 C17 105.47(7) . . ?
C11 P1 Cu1 115.02(5) . . ?
C23 P1 Cu1 117.73(5) . . ?
C17 P1 Cu1 110.82(5) . . ?
O1 S1 O2 119.65(8) . . ?
O1 S1 C1 107.71(7) . . ?
O2 S1 C1 106.50(8) . . ?
O1 S1 C6 107.59(8) . . ?
O2 S1 C6 107.28(7) . . ?
C1 S1 C6 107.59(7) . . ?
C35 P2 C41 103.16(7) . . ?
C35 P2 C29 103.79(7) . . ?
C41 P2 C29 103.87(7) . . ?
C35 P2 Cu1 116.46(5) . . ?
C41 P2 Cu1 118.42(6) . . ?
C29 P2 Cu1 109.49(5) . . ?
F4B P3 F3B 93.8(3) . . ?
F2A P3 F1A 94.3(3) . . ?
F2A P3 F6 86.5(3) . . ?
F4B P3 F6 87.82(19) . . ?
F3B P3 F6 86.5(2) . . ?
F1A P3 F6 90.95(18) . . ?
F2A P3 F3A 92.2(4) . . ?
F1A P3 F3A 171.3(4) . . ?
F6 P3 F3A 95.1(3) . . ?
F2A P3 F5 91.2(3) . . ?
F4B P3 F5 94.13(18) . . ?
F3B P3 F5 94.6(2) . . ?
F1A P3 F5 89.04(18) . . ?
F6 P3 F5 177.71(10) . . ?
F3A P3 F5 85.2(3) . . ?
F4B P3 F1B 90.3(2) . . ?
F3B P3 F1B 174.6(2) . . ?
F6 P3 F1B 90.16(14) . . ?
F5 P3 F1B 88.62(14) . . ?
F4B P3 F2B 175.0(2) . . ?
F3B P3 F2B 89.7(3) . . ?
F6 P3 F2B 88.9(2) . . ?
F5 P3 F2B 89.1(2) . . ?
F1B P3 F2B 86.0(2) . . ?
F2A P3 F4A 173.1(4) . . ?
F1A P3 F4A 87.7(3) . . ?
F6 P3 F4A 100.0(3) . . ?
F3A P3 F4A 85.1(3) . . ?
F5 P3 F4A 82.3(3) . . ?
C30 O3 C12 117.64(11) . . ?
C10 N2 C6 115.85(13) . . ?
C10 N2 Cu1 119.33(10) . . ?
C6 N2 Cu1 120.41(10) . . ?
C1 N1 C5 115.91(13) . . ?
C1 N1 Cu1 125.37(10) . . ?
C5 N1 Cu1 118.69(10) . . ?
C31 C30 O3 121.68(15) . . ?
C31 C30 C29 121.66(15) . . ?
O3 C30 C29 116.64(13) . . ?
C30 C29 C34 117.99(14) . . ?
C30 C29 P2 119.09(11) . . ?
C34 C29 P2 122.58(12) . . ?
C13 C12 C11 121.72(15) . . ?
C13 C12 O3 119.43(14) . . ?
C11 C12 O3 118.72(13) . . ?
C16 C11 C12 117.78(14) . . ?
C16 C11 P1 123.35(12) . . ?
C12 C11 P1 118.84(12) . . ?
N1 C1 C2 125.17(15) . . ?
N1 C1 S1 116.74(11) . . ?
C2 C1 S1 117.94(12) . . ?
N2 C6 C7 125.05(14) . . ?
N2 C6 S1 115.99(11) . . ?
C7 C6 S1 118.62(12) . . ?
C32 C31 C30 119.00(16) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C18 C17 C22 118.64(15) . . ?
C18 C17 P1 116.77(11) . . ?
C22 C17 P1 124.03(13) . . ?
N2 C10 C9 123.36(15) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C24 C23 C28 118.93(15) . . ?
C24 C23 P1 119.41(12) . . ?
C28 C23 P1 121.65(13) . . ?
C1 C2 C3 117.70(15) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C6 C7 C8 117.74(15) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
C23 C24 C25 120.71(16) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C36 C35 C40 118.54(16) . . ?
C36 C35 P2 118.09(12) . . ?
C40 C35 P2 123.37(13) . . ?
C19 C18 C17 120.71(16) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C15 C16 C11 120.92(15) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C42 C41 C46 119.00(15) . . ?
C42 C41 P2 119.00(12) . . ?
C46 C41 P2 121.91(13) . . ?
C33 C34 C29 120.57(16) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C37 C36 C35 120.77(17) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C4 C3 C2 118.70(15) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C8 C9 C10 119.15(15) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N1 C5 C4 123.18(15) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C26 C25 C24 119.65(18) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C27 C28 C23 120.09(18) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
C39 C40 C35 120.30(18) . . ?
C39 C40 H40 119.8 . . ?
C35 C40 H40 119.8 . . ?
C3 C4 C5 119.34(16) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C14 C15 C16 119.87(17) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C14 C13 C12 119.00(15) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C33 C32 C31 120.89(15) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C38 C37 C36 119.87(18) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C17 C22 C21 119.88(18) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C39 C38 C37 120.09(18) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C15 C14 C13 120.68(16) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C9 C8 C7 118.72(15) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C41 C42 C43 120.29(17) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C26 C27 C28 120.62(17) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C32 C33 C34 119.84(16) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C20 C19 C18 120.01(18) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 119.89(17) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C38 C39 C40 120.42(18) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C27 C26 C25 119.98(16) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C45 C46 C41 120.01(17) . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C44 C43 C42 120.70(18) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C20 C21 C22 120.84(18) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C43 C44 C45 119.68(17) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 120.30(18) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 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
F1A P3 1.562(4) . ?
F2A P3 1.488(6) . ?
F3A P3 1.604(6) . ?
F4A P3 1.671(4) . ?
F1B P3 1.632(3) . ?
F2B P3 1.634(4) . ?
F3B P3 1.548(5) . ?
F4B P3 1.534(3) . ?
Cu1 N1 2.1031(13) . ?
Cu1 N2 2.1277(12) . ?
Cu1 P2 2.2459(4) . ?
Cu1 P1 2.2953(4) . ?
P1 C11 1.8253(15) . ?
P1 C23 1.8282(15) . ?
P1 C17 1.8315(15) . ?
S1 O1 1.4344(13) . ?
S1 O2 1.4349(13) . ?
S1 C1 1.7803(16) . ?
S1 C6 1.7832(16) . ?
P2 C35 1.8209(17) . ?
P2 C41 1.8246(15) . ?
P2 C29 1.8304(15) . ?
P3 F6 1.5836(14) . ?
P3 F5 1.6043(12) . ?
O3 C30 1.3905(18) . ?
O3 C12 1.4041(19) . ?
N2 C10 1.339(2) . ?
N2 C6 1.3421(19) . ?
N1 C1 1.3411(18) . ?
N1 C5 1.343(2) . ?
C30 C31 1.386(2) . ?
C30 C29 1.393(2) . ?
C29 C34 1.399(2) . ?
C12 C13 1.387(2) . ?
C12 C11 1.400(2) . ?
C11 C16 1.394(2) . ?
C1 C2 1.374(2) . ?
C6 C7 1.381(2) . ?
C31 C32 1.384(2) . ?
C31 H31 0.9500 . ?
C17 C18 1.393(2) . ?
C17 C22 1.394(2) . ?
C10 C9 1.391(2) . ?
C10 H10 0.9500 . ?
C23 C24 1.388(2) . ?
C23 C28 1.397(2) . ?
C2 C3 1.391(3) . ?
C2 H2 0.9500 . ?
C7 C8 1.385(2) . ?
C7 H7 0.9500 . ?
C24 C25 1.390(2) . ?
C24 H24 0.9500 . ?
C35 C36 1.389(2) . ?
C35 C40 1.396(2) . ?
C18 C19 1.391(2) . ?
C18 H18 0.9500 . ?
C16 C15 1.391(2) . ?
C16 H16 0.9500 . ?
C41 C42 1.381(2) . ?
C41 C46 1.400(2) . ?
C34 C33 1.392(2) . ?
C34 H34 0.9500 . ?
C36 C37 1.385(3) . ?
C36 H36 0.9500 . ?
C3 C4 1.373(2) . ?
C3 H3 0.9500 . ?
C9 C8 1.377(3) . ?
C9 H9 0.9500 . ?
C5 C4 1.388(2) . ?
C5 H5 0.9500 . ?
C25 C26 1.389(3) . ?
C25 H25 0.9500 . ?
C28 C27 1.385(3) . ?
C28 H28 0.9500 . ?
C40 C39 1.386(3) . ?
C40 H40 0.9500 . ?
C4 H4 0.9500 . ?
C15 C14 1.380(3) . ?
C15 H15 0.9500 . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C32 C33 1.375(3) . ?
C32 H32 0.9500 . ?
C37 C38 1.383(3) . ?
C37 H37 0.9500 . ?
C22 C21 1.397(3) . ?
C22 H22 0.9500 . ?
C38 C39 1.369(3) . ?
C38 H38 0.9500 . ?
C14 H14 0.9500 . ?
C8 H8 0.9500 . ?
C42 C43 1.389(3) . ?
C42 H42 0.9500 . ?
C27 C26 1.374(3) . ?
C27 H27 0.9500 . ?
C33 H33 0.9500 . ?
C19 C20 1.380(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.367(3) . ?
C20 H20 0.9500 . ?
C39 H39 0.9500 . ?
C26 H26 0.9500 . ?
C46 C45 1.394(3) . ?
C46 H46 0.9500 . ?
C43 C44 1.376(3) . ?
C43 H43 0.9500 . ?
C21 H21 0.9500 . ?
C44 C45 1.376(3) . ?
C44 H44 0.9500 . ?
C45 H45 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 0.336 0.743 0.653 173 41 ' '
2 0.664 0.257 0.347 172 41 ' '
