#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:28:15 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300762 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/79/7717955.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_7717955
loop_
_publ_author_name
'Hameury, Sophie'
'Bousquet, Laura'
'Saffon-Merceron, Nathalie'
'Baceiredo, Antoine'
'Madec, David'
'Maerten, Eddy'
_publ_section_title
;
 Phosphine/sulfoxide-carbone, a ligand with a flexible bonding mode for
 early to late transition metals.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4142
_journal_page_last               4150
_journal_paper_doi               10.1039/d4dt03372h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C55 H66 Cu F3 N4 O5 P2 S3'
_chemical_formula_weight         1141.77
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-01-14 deposited with the CCDC.	2025-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                93.6895(12)
_cell_angle_beta                 95.1242(11)
_cell_angle_gamma                99.2602(11)
_cell_formula_units_Z            2
_cell_length_a                   10.9404(3)
_cell_length_b                   15.3548(5)
_cell_length_c                   17.1108(5)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      2.90
_cell_volume                     2816.53(15)
_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-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8-Venture Photon III-C14 detector'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            97773
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.564
_diffrn_reflns_theta_min         2.862
_diffrn_source                   'Fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       stick
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         17199
_refine_ls_number_restraints     425
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0484
_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)+(0.0541P)²+2.6142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1304
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12230
_reflns_number_total             17199
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03372h2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7717951--7717956.cif.'
_cod_database_code               7717955
_shelx_shelxl_version_number     2019/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.809
_shelx_estimated_absorpt_t_max   0.913
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 0.30404(2) 0.28848(2) 0.25500(2) 0.02276(7) Uani 1 1 d . . . . .
P1 P 0.28986(5) 0.10468(3) 0.32549(3) 0.02441(11) Uani 1 1 d . . . . .
P2 P 0.20775(5) 0.32881(4) 0.08670(3) 0.02606(11) Uani 1 1 d . . . . .
S1 S 0.51761(4) 0.22187(3) 0.35410(3) 0.02123(10) Uani 1 1 d . . . . .
S2 S 0.15969(5) 0.44063(3) 0.21320(3) 0.02366(10) Uani 1 1 d . . . . .
O1 O 0.58968(14) 0.15156(10) 0.33840(10) 0.0331(3) Uani 1 1 d . . . . .
O2 O 0.02840(14) 0.43498(11) 0.18408(10) 0.0324(3) Uani 1 1 d . . . . .
N1 N 0.07309(18) 0.26447(14) 0.05685(11) 0.0345(4) Uani 1 1 d . . . . .
N2 N 0.18844(18) 0.40386(14) 0.02324(11) 0.0339(4) Uani 1 1 d . . . . .
N3 N 0.31863(18) 0.02522(12) 0.26293(12) 0.0335(4) Uani 1 1 d . . . . .
N4 N 0.31749(16) 0.05086(12) 0.40507(11) 0.0290(4) Uani 1 1 d . . . . .
C1 C 0.36901(17) 0.20937(13) 0.32384(12) 0.0225(4) Uani 1 1 d . . . . .
C2 C 0.24079(19) 0.36588(13) 0.18361(11) 0.0242(4) Uani 1 1 d . . . . .
C3 C -0.0047(3) 0.3056(2) 0.0023(2) 0.0594(8) Uani 1 1 d . . . . .
H3A H -0.064843 0.334036 0.030657 0.071 Uiso 1 1 calc R U . . .
H3B H -0.051657 0.260837 -0.038209 0.071 Uiso 1 1 calc R U . . .
C4 C 0.0806(3) 0.3737(2) -0.03518(16) 0.0545(8) Uani 1 1 d . . . . .
H4A H 0.107145 0.347418 -0.083900 0.065 Uiso 1 1 calc R U . . .
H4B H 0.038150 0.423873 -0.048594 0.065 Uiso 1 1 calc R U . . .
C5 C 0.0182(2) 0.19159(16) 0.10089(16) 0.0418(6) Uani 1 1 d . . . . .
H5 H 0.081995 0.184711 0.144673 0.050 Uiso 1 1 calc R U . . .
C6 C -0.0090(4) 0.1049(2) 0.0497(3) 0.0779(11) Uani 1 1 d . . . . .
H6A H -0.066315 0.110727 0.003677 0.117 Uiso 1 1 calc R U . . .
H6B H -0.047150 0.057672 0.080109 0.117 Uiso 1 1 calc R U . . .
H6C H 0.068767 0.090392 0.032360 0.117 Uiso 1 1 calc R U . . .
C7 C -0.0950(4) 0.2099(2) 0.1377(3) 0.0752(11) Uani 1 1 d . . . . .
H7A H -0.073677 0.264328 0.172812 0.113 Uiso 1 1 calc R U . . .
H7B H -0.125597 0.160358 0.168069 0.113 Uiso 1 1 calc R U . . .
H7C H -0.159889 0.217066 0.096449 0.113 Uiso 1 1 calc R U . . .
C8 C 0.2928(2) 0.46887(17) 0.00289(13) 0.0371(5) Uani 1 1 d . . . . .
H8 H 0.355651 0.480985 0.050085 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3581(3) 0.4357(2) -0.06552(16) 0.0513(7) Uani 1 1 d . . . . .
H9A H 0.396772 0.385074 -0.050482 0.077 Uiso 1 1 calc R U . . .
H9B H 0.422406 0.483247 -0.078466 0.077 Uiso 1 1 calc R U . . .
H9C H 0.297195 0.417390 -0.111514 0.077 Uiso 1 1 calc R U . . .
C10 C 0.2487(3) 0.5561(2) -0.01317(17) 0.0511(7) Uani 1 1 d . . . . .
H10A H 0.192651 0.547970 -0.062001 0.077 Uiso 1 1 calc R U . . .
H10B H 0.320796 0.601552 -0.018445 0.077 Uiso 1 1 calc R U . . .
H10C H 0.204460 0.574792 0.030635 0.077 Uiso 1 1 calc R U . . .
C11 C 0.3284(2) 0.26749(16) 0.06007(13) 0.0319(5) Uani 1 1 d . . . . .
C12 C 0.4473(2) 0.28297(17) 0.09891(14) 0.0343(5) Uani 1 1 d . . . . .
H12 H 0.466254 0.322764 0.144851 0.041 Uiso 1 1 calc R U . . .
C13 C 0.5392(2) 0.2401(2) 0.07046(17) 0.0469(6) Uani 1 1 d . . . . .
H13 H 0.620432 0.250133 0.097588 0.056 Uiso 1 1 calc R U . . .
C14 C 0.5132(3) 0.1833(2) 0.00351(19) 0.0564(8) Uani 1 1 d . . . . .
H14 H 0.576313 0.154002 -0.015181 0.068 Uiso 1 1 calc R U . . .
C15 C 0.3960(3) 0.1688(2) -0.03664(19) 0.0613(9) Uani 1 1 d . . . . .
H15 H 0.378523 0.130145 -0.083340 0.074 Uiso 1 1 calc R U . . .
C16 C 0.3035(3) 0.2108(2) -0.00865(16) 0.0502(7) Uani 1 1 d . . . . .
H16 H 0.222766 0.200913 -0.036447 0.060 Uiso 1 1 calc R U . . .
C17 C 0.2323(2) 0.55075(14) 0.19799(12) 0.0269(4) Uani 1 1 d . . . . .
C18 C 0.3582(2) 0.56891(15) 0.18939(13) 0.0319(5) Uani 1 1 d . . . . .
H18 H 0.407517 0.523372 0.191872 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4116(3) 0.65490(17) 0.17704(15) 0.0424(6) Uani 1 1 d . . . . .
H19 H 0.497932 0.668562 0.170988 0.051 Uiso 1 1 calc R U . . .
C20 C 0.3382(3) 0.72045(17) 0.17364(15) 0.0461(6) Uani 1 1 d . . . . .
H20 H 0.374327 0.778683 0.163704 0.055 Uiso 1 1 calc R U . . .
C21 C 0.2134(3) 0.70240(16) 0.18446(14) 0.0421(6) Uani 1 1 d . . . . .
H21 H 0.165001 0.748494 0.183579 0.051 Uiso 1 1 calc R U . . .
C22 C 0.1585(2) 0.61695(15) 0.19665(13) 0.0338(5) Uani 1 1 d . . . . .
H22 H 0.072579 0.603856 0.203913 0.041 Uiso 1 1 calc R U . . .
C23 C 0.1695(2) 0.44536(14) 0.31844(12) 0.0280(4) Uani 1 1 d . . . . .
C24 C 0.2789(3) 0.4791(2) 0.36439(15) 0.0464(6) Uani 1 1 d . . . . .
H24 H 0.352030 0.500476 0.340656 0.056 Uiso 1 1 calc R U . . .
C25 C 0.2811(3) 0.4816(2) 0.44578(16) 0.0570(8) Uani 1 1 d . . . . .
H25 H 0.356115 0.505006 0.477847 0.068 Uiso 1 1 calc R U . . .
C26 C 0.1766(3) 0.4508(2) 0.48005(16) 0.0570(8) Uani 1 1 d . . . . .
H26 H 0.179127 0.452120 0.535767 0.068 Uiso 1 1 calc R U . . .
C27 C 0.0682(3) 0.4180(2) 0.43436(18) 0.0628(9) Uani 1 1 d . . . . .
H27 H -0.004489 0.396652 0.458513 0.075 Uiso 1 1 calc R U . . .
C28 C 0.0631(3) 0.4157(2) 0.35226(16) 0.0489(7) Uani 1 1 d . . . . .
H28 H -0.012710 0.393909 0.320471 0.059 Uiso 1 1 calc R U . . .
C29 C 0.3613(3) -0.04730(16) 0.30351(17) 0.0431(6) Uani 1 1 d . . . . .
H29A H 0.453390 -0.038534 0.311002 0.052 Uiso 1 1 calc R U . . .
H29B H 0.330065 -0.104898 0.273195 0.052 Uiso 1 1 calc R U . . .
C30 C 0.3079(2) -0.04381(16) 0.38188(17) 0.0422(6) Uani 1 1 d . . . . .
H30A H 0.220039 -0.073671 0.376578 0.051 Uiso 1 1 calc R U . . .
H30B H 0.356300 -0.072695 0.421214 0.051 Uiso 1 1 calc R U . . .
C31 C 0.3472(3) 0.03915(18) 0.18165(16) 0.0452(6) Uani 1 1 d . . . . .
H31 H 0.337945 0.101281 0.171500 0.054 Uiso 1 1 calc R U . . .
C32 C 0.4800(3) 0.0281(2) 0.1688(2) 0.0615(8) Uani 1 1 d . . . . .
H32A H 0.538504 0.069259 0.206050 0.092 Uiso 1 1 calc R U . . .
H32B H 0.495877 0.040762 0.114841 0.092 Uiso 1 1 calc R U . . .
H32C H 0.491141 -0.032782 0.177162 0.092 Uiso 1 1 calc R U . . .
C33 C 0.2543(4) -0.0228(3) 0.1232(2) 0.0713(10) Uani 1 1 d . . . . .
H33A H 0.259483 -0.084377 0.133009 0.107 Uiso 1 1 calc R U . . .
H33B H 0.273822 -0.012311 0.069457 0.107 Uiso 1 1 calc R U . . .
H33C H 0.169924 -0.011645 0.129562 0.107 Uiso 1 1 calc R U . . .
C34 C 0.2761(2) 0.07666(18) 0.48190(15) 0.0373(5) Uani 1 1 d . . . . .
H34 H 0.269980 0.140989 0.482775 0.045 Uiso 1 1 calc R U . . .
C35 C 0.1483(3) 0.0268(2) 0.4950(2) 0.0593(9) Uani 1 1 d . . . . .
H35A H 0.152308 -0.036255 0.497450 0.089 Uiso 1 1 calc R U . . .
H35B H 0.087623 0.034466 0.451314 0.089 Uiso 1 1 calc R U . . .
H35C H 0.122916 0.050222 0.544514 0.089 Uiso 1 1 calc R U . . .
C36 C 0.3733(3) 0.0659(2) 0.54840(16) 0.0463(6) Uani 1 1 d . . . . .
H36A H 0.377466 0.002911 0.551495 0.069 Uiso 1 1 calc R U . . .
H36B H 0.350208 0.090222 0.598310 0.069 Uiso 1 1 calc R U . . .
H36C H 0.454714 0.097594 0.538206 0.069 Uiso 1 1 calc R U . . .
C37 C 0.12592(19) 0.11023(15) 0.31233(14) 0.0318(5) Uani 1 1 d . . . . .
C38 C 0.0420(2) 0.03477(17) 0.28149(18) 0.0432(6) Uani 1 1 d . . . . .
H38 H 0.071845 -0.014141 0.257500 0.052 Uiso 1 1 calc R U . . .
C39 C -0.0854(2) 0.0311(2) 0.2859(2) 0.0564(8) Uani 1 1 d . . . . .
H39 H -0.142042 -0.020150 0.264625 0.068 Uiso 1 1 calc R U . . .
C40 C -0.1290(2) 0.1013(2) 0.3206(2) 0.0615(9) Uani 1 1 d . . . . .
H40 H -0.215697 0.098105 0.324256 0.074 Uiso 1 1 calc R U . . .
C41 C -0.0474(2) 0.1765(2) 0.3505(2) 0.0551(8) Uani 1 1 d . . . . .
H41 H -0.078393 0.225213 0.373875 0.066 Uiso 1 1 calc R U . . .
C42 C 0.0804(2) 0.18155(17) 0.34650(16) 0.0397(6) Uani 1 1 d . . . . .
H42 H 0.136118 0.233569 0.367078 0.048 Uiso 1 1 calc R U . . .
C43 C 0.5484(2) 0.25141(14) 0.45770(12) 0.0300(4) Uani 1 1 d . . . . .
C44 C 0.4606(3) 0.28364(16) 0.49861(15) 0.0423(6) Uani 1 1 d . . . . .
H44 H 0.383072 0.291407 0.472638 0.051 Uiso 1 1 calc R U . . .
C45 C 0.4887(4) 0.3047(2) 0.57967(19) 0.0680(10) Uani 1 1 d . . . . .
H45 H 0.429117 0.325502 0.610013 0.082 Uiso 1 1 calc R U . . .
C46 C 0.6040(5) 0.2949(2) 0.61549(19) 0.0797(13) Uani 1 1 d . . . . .
H46 H 0.622534 0.309273 0.670561 0.096 Uiso 1 1 calc R U . . .
C47 C 0.6911(4) 0.2653(2) 0.5735(2) 0.0699(11) Uani 1 1 d . . . . .
H47 H 0.770291 0.260792 0.598957 0.084 Uiso 1 1 calc R U . . .
C48 C 0.6643(3) 0.24191(18) 0.49384(16) 0.0456(6) Uani 1 1 d . . . . .
H48 H 0.723670 0.219748 0.464225 0.055 Uiso 1 1 calc R U . . .
C49 C 0.59350(18) 0.31969(14) 0.31729(12) 0.0257(4) Uani 1 1 d . . . . .
C50 C 0.6849(2) 0.31081(18) 0.26794(14) 0.0359(5) Uani 1 1 d . . . . .
H50 H 0.704639 0.254201 0.253932 0.043 Uiso 1 1 calc R U . . .
C51 C 0.7472(2) 0.3862(2) 0.23928(17) 0.0477(7) Uani 1 1 d . . . . .
H51 H 0.809513 0.380994 0.204790 0.057 Uiso 1 1 calc R U . . .
C52 C 0.7201(3) 0.4676(2) 0.25999(17) 0.0509(7) Uani 1 1 d . . . . .
H52 H 0.764379 0.518735 0.240416 0.061 Uiso 1 1 calc R U . . .
C53 C 0.6282(3) 0.47636(18) 0.30953(18) 0.0505(7) Uani 1 1 d . . . . .
H53 H 0.609120 0.533223 0.323305 0.061 Uiso 1 1 calc R U . . .
C54 C 0.5640(3) 0.40166(16) 0.33905(16) 0.0411(6) Uani 1 1 d . . . . .
H54 H 0.501436 0.406851 0.373323 0.049 Uiso 1 1 calc R U . . .
C55 C 0.0847(11) 0.2341(8) 0.6491(6) 0.102(3) Uani 0.252(4) 1 d D U P A 1
F1 F -0.0361(11) 0.2065(12) 0.6502(12) 0.151(4) Uani 0.252(4) 1 d D U P A 1
F2 F 0.0971(17) 0.3075(9) 0.6148(9) 0.134(4) Uani 0.252(4) 1 d D U P A 1
F3 F 0.1382(13) 0.1753(10) 0.6129(8) 0.139(4) Uani 0.252(4) 1 d D U P A 1
S3 S 0.1313(8) 0.2414(4) 0.7489(5) 0.1101(19) Uani 0.252(4) 1 d D U P A 1
O3 O 0.0270(14) 0.1863(9) 0.7738(10) 0.140(4) Uani 0.252(4) 1 d D U P A 1
O4 O 0.1256(11) 0.3286(5) 0.7792(6) 0.074(3) Uani 0.252(4) 1 d D U P A 1
O5 O 0.2390(12) 0.2057(11) 0.7613(11) 0.141(4) Uani 0.252(4) 1 d D U P A 1
C55' C 0.0945(5) 0.2527(4) 0.6529(4) 0.0916(15) Uani 0.748(4) 1 d D U P A 2
F1' F 0.0327(5) 0.3205(3) 0.6505(4) 0.1411(18) Uani 0.748(4) 1 d D U P A 2
F2' F 0.0111(5) 0.1791(4) 0.6343(4) 0.151(2) Uani 0.748(4) 1 d D U P A 2
F3' F 0.1643(5) 0.2623(4) 0.5939(3) 0.1351(17) Uani 0.748(4) 1 d D U P A 2
S3' S 0.18597(17) 0.25066(13) 0.74303(11) 0.0723(5) Uani 0.748(4) 1 d D U P A 2
O3' O 0.2379(5) 0.1707(3) 0.7262(4) 0.1223(19) Uani 0.748(4) 1 d D U P A 2
O4' O 0.1019(7) 0.2400(6) 0.7992(4) 0.179(3) Uani 0.748(4) 1 d D U P A 2
O5' O 0.2792(4) 0.3231(2) 0.7438(3) 0.1138(17) Uani 0.748(4) 1 d D U P A 2
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
C1 Cu1 C2 178.34(9) . . ?
N3 P1 N4 94.41(10) . . ?
N3 P1 C1 119.23(10) . . ?
N4 P1 C1 117.60(10) . . ?
N3 P1 C37 108.73(11) . . ?
N4 P1 C37 108.55(10) . . ?
C1 P1 C37 107.46(10) . . ?
N1 P2 N2 94.53(10) . . ?
N1 P2 C2 119.50(10) . . ?
N2 P2 C2 117.03(10) . . ?
N1 P2 C11 106.53(11) . . ?
N2 P2 C11 110.61(10) . . ?
C2 P2 C11 107.78(10) . . ?
O1 S1 C1 121.08(10) . . ?
O1 S1 C49 107.90(10) . . ?
C1 S1 C49 108.10(10) . . ?
O1 S1 C43 105.19(10) . . ?
C1 S1 C43 112.31(11) . . ?
C49 S1 C43 100.20(10) . . ?
O2 S2 C2 121.06(10) . . ?
O2 S2 C23 107.57(10) . . ?
C2 S2 C23 107.68(10) . . ?
O2 S2 C17 105.47(10) . . ?
C2 S2 C17 112.08(10) . . ?
C23 S2 C17 101.11(10) . . ?
C3 N1 C5 120.6(2) . . ?
C3 N1 P2 112.54(19) . . ?
C5 N1 P2 123.13(15) . . ?
C4 N2 C8 119.5(2) . . ?
C4 N2 P2 112.01(19) . . ?
C8 N2 P2 122.41(15) . . ?
C29 N3 C31 120.2(2) . . ?
C29 N3 P1 112.07(17) . . ?
C31 N3 P1 123.58(16) . . ?
C30 N4 C34 118.05(19) . . ?
C30 N4 P1 109.49(16) . . ?
C34 N4 P1 121.85(15) . . ?
S1 C1 P1 114.70(11) . . ?
S1 C1 Cu1 121.66(11) . . ?
P1 C1 Cu1 119.31(10) . . ?
S2 C2 P2 114.49(11) . . ?
S2 C2 Cu1 121.44(11) . . ?
P2 C2 Cu1 118.16(11) . . ?
N1 C3 C4 106.9(2) . . ?
N1 C3 H3A 110.3 . . ?
C4 C3 H3A 110.3 . . ?
N1 C3 H3B 110.3 . . ?
C4 C3 H3B 110.3 . . ?
H3A C3 H3B 108.6 . . ?
N2 C4 C3 106.1(2) . . ?
N2 C4 H4A 110.5 . . ?
C3 C4 H4A 110.5 . . ?
N2 C4 H4B 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
N1 C5 C7 113.0(2) . . ?
N1 C5 C6 111.1(3) . . ?
C7 C5 C6 111.1(3) . . ?
N1 C5 H5 107.1 . . ?
C7 C5 H5 107.1 . . ?
C6 C5 H5 107.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 113.6(2) . . ?
N2 C8 C10 110.1(2) . . ?
C9 C8 C10 111.1(2) . . ?
N2 C8 H8 107.2 . . ?
C9 C8 H8 107.2 . . ?
C10 C8 H8 107.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 119.1(2) . . ?
C12 C11 P2 122.78(17) . . ?
C16 C11 P2 117.57(18) . . ?
C11 C12 C13 119.8(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C18 C17 C22 121.6(2) . . ?
C18 C17 S2 120.39(16) . . ?
C22 C17 S2 118.00(18) . . ?
C17 C18 C19 119.0(2) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 121.0(2) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.1(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 118.6(2) . . ?
C21 C22 H22 120.7 . . ?
C17 C22 H22 120.7 . . ?
C28 C23 C24 120.7(2) . . ?
C28 C23 S2 117.58(19) . . ?
C24 C23 S2 121.66(18) . . ?
C23 C24 C25 119.2(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.6(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 118.9(3) . . ?
C23 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
N3 C29 C30 104.75(19) . . ?
N3 C29 H29A 110.8 . . ?
C30 C29 H29A 110.8 . . ?
N3 C29 H29B 110.8 . . ?
C30 C29 H29B 110.8 . . ?
H29A C29 H29B 108.9 . . ?
N4 C30 C29 104.79(19) . . ?
N4 C30 H30A 110.8 . . ?
C29 C30 H30A 110.8 . . ?
N4 C30 H30B 110.8 . . ?
C29 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
N3 C31 C32 112.5(2) . . ?
N3 C31 C33 110.4(3) . . ?
C32 C31 C33 110.6(3) . . ?
N3 C31 H31 107.8 . . ?
C32 C31 H31 107.8 . . ?
C33 C31 H31 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 C36 110.1(2) . . ?
N4 C34 C35 113.2(2) . . ?
C36 C34 C35 111.0(2) . . ?
N4 C34 H34 107.4 . . ?
C36 C34 H34 107.4 . . ?
C35 C34 H34 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 119.1(2) . . ?
C42 C37 P1 120.52(18) . . ?
C38 C37 P1 119.13(18) . . ?
C39 C38 C37 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C38 120.2(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 120.2(2) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C42 120.5(3) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 119.8(3) . . ?
C37 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C44 C43 C48 122.2(2) . . ?
C44 C43 S1 120.27(19) . . ?
C48 C43 S1 117.5(2) . . ?
C43 C44 C45 118.0(3) . . ?
C43 C44 H44 121.0 . . ?
C45 C44 H44 121.0 . . ?
C46 C45 C44 119.6(3) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C47 C46 C45 121.4(3) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C46 C47 C48 120.0(3) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C43 118.7(3) . . ?
C47 C48 H48 120.7 . . ?
C43 C48 H48 120.7 . . ?
C50 C49 C54 121.6(2) . . ?
C50 C49 S1 117.36(18) . . ?
C54 C49 S1 121.00(17) . . ?
C49 C50 C51 118.7(3) . . ?
C49 C50 H50 120.7 . . ?
C51 C50 H50 120.7 . . ?
C52 C51 C50 120.8(3) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C53 120.4(2) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C52 C53 C54 120.0(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 C53 118.5(3) . . ?
C49 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
F2 C55 F3 111.2(10) . . ?
F2 C55 F1 107.1(10) . . ?
F3 C55 F1 111.9(10) . . ?
F2 C55 S3 116.9(10) . . ?
F3 C55 S3 109.6(8) . . ?
F1 C55 S3 99.6(10) . . ?
O5 S3 O4 121.1(9) . . ?
O5 S3 O3 111.7(9) . . ?
O4 S3 O3 106.1(7) . . ?
O5 S3 C55 109.4(8) . . ?
O4 S3 C55 107.3(7) . . ?
O3 S3 C55 99.0(8) . . ?
F3' C55' F1' 104.0(6) . . ?
F3' C55' F2' 106.9(5) . . ?
F1' C55' F2' 107.0(5) . . ?
F3' C55' S3' 111.3(4) . . ?
F1' C55' S3' 113.9(4) . . ?
F2' C55' S3' 113.1(5) . . ?
O5' S3' O4' 124.0(4) . . ?
O5' S3' O3' 108.6(3) . . ?
O4' S3' O3' 112.2(5) . . ?
O5' S3' C55' 103.7(3) . . ?
O4' S3' C55' 105.3(4) . . ?
O3' S3' C55' 99.7(3) . . ?
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 C1 1.9184(19) . ?
Cu1 C2 1.9194(19) . ?
P1 N3 1.658(2) . ?
P1 N4 1.6674(18) . ?
P1 C1 1.702(2) . ?
P1 C37 1.804(2) . ?
P2 N1 1.655(2) . ?
P2 N2 1.658(2) . ?
P2 C2 1.706(2) . ?
P2 C11 1.813(2) . ?
S1 O1 1.4608(15) . ?
S1 C1 1.6384(19) . ?
S1 C49 1.776(2) . ?
S1 C43 1.789(2) . ?
S2 O2 1.4647(15) . ?
S2 C2 1.641(2) . ?
S2 C23 1.790(2) . ?
S2 C17 1.794(2) . ?
N1 C3 1.449(3) . ?
N1 C5 1.467(4) . ?
N2 C4 1.469(3) . ?
N2 C8 1.473(3) . ?
N3 C29 1.466(3) . ?
N3 C31 1.474(3) . ?
N4 C30 1.467(3) . ?
N4 C34 1.479(3) . ?
C3 C4 1.502(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C7 1.497(4) . ?
C5 C6 1.517(4) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.527(3) . ?
C8 C10 1.528(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.385(3) . ?
C11 C16 1.396(3) . ?
C12 C13 1.393(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 C22 1.396(3) . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.372(3) . ?
C23 C24 1.378(3) . ?
C24 C25 1.389(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.363(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.365(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.511(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.523(4) . ?
C31 C33 1.524(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.522(3) . ?
C34 C35 1.524(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.391(3) . ?
C37 C38 1.399(3) . ?
C38 C39 1.394(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.370(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.379(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.374(4) . ?
C43 C48 1.394(3) . ?
C44 C45 1.399(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.361(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.380(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.383(3) . ?
C49 C54 1.385(3) . ?
C50 C51 1.387(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.363(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.389(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 F2 1.298(7) . ?
C55 F3 1.306(7) . ?
C55 F1 1.324(7) . ?
C55 S3 1.729(9) . ?
S3 O5 1.382(7) . ?
S3 O4 1.418(6) . ?
S3 O3 1.422(7) . ?
C55' F3' 1.320(5) . ?
C55' F1' 1.329(6) . ?
C55' F2' 1.334(5) . ?
C55' S3' 1.767(6) . ?
S3' O5' 1.382(4) . ?
S3' O4' 1.388(5) . ?
S3' O3' 1.457(4) . ?
