#------------------------------------------------------------------------------
#$Date: 2025-12-06 23:11:19 +0100 (Sat 06 de Dec de 2025) $
#$Revision: 304079 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/61/1576109.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_1576109
loop_
_publ_author_name
'Karimata, Ayumu'
'Ilatovskii, Daniil'
'Fayzullin, Robert R.'
'Komoto, Shinya'
'Bruhacs, Andrew'
'Khaskin, Eugene'
'Khusnutdinova, Julia R.'
_publ_section_title
;
 Mechanoluminescence from amorphous solids of heteroleptic copper
 complexes and common luminophores induced by non-destructive mechanical
 stimuli and fabrication of flexible mechanoluminescent films.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              22376
_journal_page_last               22386
_journal_paper_doi               10.1039/d5sc05673j
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C50 H40 Cu N2 O P2, C F3 O3 S, 2(C H Cl3)'
_chemical_formula_sum            'C53 H42 Cl6 Cu F3 N2 O4 P2 S'
_chemical_formula_weight         1198.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-05-06 deposited with the CCDC.	2025-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.1745(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.49247(16)
_cell_length_b                   14.4077(2)
_cell_length_c                   32.1564(5)
_cell_measurement_reflns_used    57581
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.5060
_cell_measurement_theta_min      2.8380
_cell_volume                     5316.29(13)
_computing_cell_refinement       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            146422
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.032
_diffrn_reflns_theta_min         2.371
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       plank
_exptl_crystal_F_000             2440
_exptl_crystal_recrystallization_method chloroform/hexane
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.997
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         18516
_refine_ls_number_restraints     418
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0443P)²+7.4811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1231
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15335
_reflns_number_total             18516
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05673j12.cif
_cod_data_source_block           rjk1723
_cod_depositor_comments
'Adding full bibliography for 1576102--1576110.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576109
_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.
;
_shelx_estimated_absorpt_t_min   0.893
_shelx_estimated_absorpt_t_max   0.953
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
Cu1 Cu 0.41004(2) 0.32742(2) 0.61217(2) 0.01314(5) Uani 1 1 d . . . . .
P1 P 0.53935(4) 0.23749(3) 0.65099(2) 0.01375(8) Uani 1 1 d . . . . .
P2 P 0.23549(4) 0.33800(3) 0.63972(2) 0.01257(8) Uani 1 1 d . . . . .
O1 O 0.41247(11) 0.33043(9) 0.71233(4) 0.0147(2) Uani 1 1 d . . . . .
N1 N 0.42051(13) 0.30382(11) 0.54775(5) 0.0160(3) Uani 1 1 d . . . . .
N2 N 0.50482(12) 0.44399(10) 0.59669(4) 0.0133(3) Uani 1 1 d . . . . .
C11 C 0.46597(15) 0.17971(12) 0.69255(5) 0.0155(3) Uani 1 1 d . . . . .
C12 C 0.39942(15) 0.23563(12) 0.71788(5) 0.0143(3) Uani 1 1 d . . . . .
C13 C 0.32842(16) 0.19859(13) 0.74716(6) 0.0178(3) Uani 1 1 d . . . . .
H13 H 0.284470 0.237958 0.764055 0.021 Uiso 1 1 calc R U . . .
C14 C 0.32285(17) 0.10268(14) 0.75128(6) 0.0212(4) Uani 1 1 d . . . . .
H14 H 0.273224 0.076177 0.770748 0.025 Uiso 1 1 calc R U . . .
C15 C 0.38907(18) 0.04524(14) 0.72724(7) 0.0228(4) Uani 1 1 d . . . . .
H15 H 0.386017 -0.020164 0.730774 0.027 Uiso 1 1 calc R U . . .
C16 C 0.46004(17) 0.08349(13) 0.69793(6) 0.0199(3) Uani 1 1 d . . . . .
H16 H 0.504826 0.043848 0.681442 0.024 Uiso 1 1 calc R U . . .
C21 C 0.23308(14) 0.40471(11) 0.68821(5) 0.0126(3) Uani 1 1 d . . . . .
C22 C 0.31939(14) 0.38946(12) 0.71982(5) 0.0134(3) Uani 1 1 d . . . . .
C23 C 0.32282(16) 0.43807(13) 0.75702(6) 0.0179(3) Uani 1 1 d . . . . .
H23 H 0.382059 0.425646 0.778072 0.021 Uiso 1 1 calc R U . . .
C24 C 0.23858(17) 0.50533(14) 0.76326(6) 0.0218(4) Uani 1 1 d . . . . .
H24 H 0.239995 0.539114 0.788658 0.026 Uiso 1 1 calc R U . . .
C25 C 0.15266(17) 0.52284(14) 0.73232(6) 0.0205(4) Uani 1 1 d . . . . .
H25 H 0.095800 0.569351 0.736378 0.025 Uiso 1 1 calc R U . . .
C26 C 0.14934(15) 0.47256(13) 0.69534(6) 0.0165(3) Uani 1 1 d . . . . .
H26 H 0.089189 0.484490 0.674568 0.020 Uiso 1 1 calc R U . . .
C31 C 0.60940(16) 0.14456(13) 0.62295(6) 0.0168(3) Uani 1 1 d . . . . .
C32 C 0.72942(17) 0.12844(14) 0.62634(6) 0.0228(4) Uani 1 1 d . . . . .
H32 H 0.777545 0.164041 0.645279 0.027 Uiso 1 1 calc R U . . .
C33 C 0.77883(19) 0.06047(16) 0.60212(8) 0.0305(5) Uani 1 1 d . . . . .
H33 H 0.860528 0.049994 0.604661 0.037 Uiso 1 1 calc R U . . .
C34 C 0.7101(2) 0.00805(16) 0.57439(7) 0.0297(5) Uani 1 1 d . . . . .
H34 H 0.744513 -0.037795 0.557755 0.036 Uiso 1 1 calc R U . . .
C35 C 0.5902(2) 0.02269(16) 0.57093(8) 0.0304(5) Uani 1 1 d . . . . .
H35 H 0.542251 -0.013820 0.552295 0.036 Uiso 1 1 calc R U . . .
C36 C 0.54101(18) 0.09097(15) 0.59488(7) 0.0254(4) Uani 1 1 d . . . . .
H36 H 0.459332 0.101428 0.592120 0.031 Uiso 1 1 calc R U . . .
C41 C 0.66165(15) 0.29778(12) 0.67765(6) 0.0156(3) Uani 1 1 d . . . . .
C42 C 0.68920(16) 0.28811(14) 0.72025(6) 0.0197(3) Uani 1 1 d . . . . .
H42 H 0.645511 0.246773 0.736321 0.024 Uiso 1 1 calc R U . . .
C43 C 0.78064(18) 0.33894(16) 0.73931(6) 0.0247(4) Uani 1 1 d . . . . .
H43 H 0.798972 0.332258 0.768328 0.030 Uiso 1 1 calc R U . . .
C44 C 0.84486(17) 0.39921(15) 0.71598(7) 0.0241(4) Uani 1 1 d . . . . .
H44 H 0.906181 0.434552 0.729164 0.029 Uiso 1 1 calc R U . . .
C45 C 0.81982(16) 0.40811(14) 0.67334(7) 0.0219(4) Uani 1 1 d . . . . .
H45 H 0.865127 0.448395 0.657335 0.026 Uiso 1 1 calc R U . . .
C46 C 0.72851(16) 0.35803(13) 0.65420(6) 0.0186(3) Uani 1 1 d . . . . .
H46 H 0.711141 0.364519 0.625122 0.022 Uiso 1 1 calc R U . . .
C51 C 0.15889(15) 0.23254(12) 0.65419(5) 0.0151(3) Uani 1 1 d . . . . .
C52 C 0.05905(16) 0.23814(13) 0.67717(6) 0.0185(3) Uani 1 1 d . . . . .
H52 H 0.030127 0.297124 0.684837 0.022 Uiso 1 1 calc R U . . .
C53 C 0.00212(17) 0.15802(15) 0.68882(7) 0.0234(4) Uani 1 1 d . . . . .
H53 H -0.065725 0.162503 0.704287 0.028 Uiso 1 1 calc R U . . .
C54 C 0.04373(18) 0.07159(15) 0.67800(7) 0.0259(4) Uani 1 1 d . . . . .
H54 H 0.004498 0.017008 0.686092 0.031 Uiso 1 1 calc R U . . .
C55 C 0.14282(19) 0.06470(14) 0.65532(7) 0.0253(4) Uani 1 1 d . . . . .
H55 H 0.171522 0.005478 0.647894 0.030 Uiso 1 1 calc R U . . .
C56 C 0.20002(17) 0.14517(13) 0.64348(6) 0.0190(3) Uani 1 1 d . . . . .
H56 H 0.267723 0.140351 0.627951 0.023 Uiso 1 1 calc R U . . .
C61 C 0.13010(15) 0.40045(13) 0.60558(5) 0.0157(3) Uani 1 1 d . . . . .
C62 C 0.15799(17) 0.49170(14) 0.59493(6) 0.0209(4) Uani 1 1 d . . . . .
H62 H 0.228594 0.518709 0.605898 0.025 Uiso 1 1 calc R U . . .
C63 C 0.08330(18) 0.54300(15) 0.56848(6) 0.0243(4) Uani 1 1 d . . . . .
H63 H 0.101986 0.605330 0.561883 0.029 Uiso 1 1 calc R U . . .
C64 C -0.01862(18) 0.50321(17) 0.55169(6) 0.0272(4) Uani 1 1 d . . . . .
H64 H -0.069511 0.538237 0.533457 0.033 Uiso 1 1 calc R U . . .
C65 C -0.04644(19) 0.41262(17) 0.56141(7) 0.0285(4) Uani 1 1 d . . . . .
H65 H -0.116020 0.385497 0.549612 0.034 Uiso 1 1 calc R U . . .
C66 C 0.02736(17) 0.36086(15) 0.58850(6) 0.0227(4) Uani 1 1 d . . . . .
H66 H 0.007668 0.298847 0.595285 0.027 Uiso 1 1 calc R U . . .
C101 C 0.37192(17) 0.23944(14) 0.52250(6) 0.0202(3) Uani 1 1 d . . . . .
C102 C 0.41482(19) 0.22053(15) 0.48300(6) 0.0235(4) Uani 1 1 d . . . . .
H102 H 0.379449 0.173456 0.465915 0.028 Uiso 1 1 calc R U . . .
C103 C 0.50710(18) 0.26976(15) 0.46927(6) 0.0224(4) Uani 1 1 d . . . . .
H103 H 0.538245 0.255361 0.443281 0.027 Uiso 1 1 calc R U . . .
C104 C 0.55523(16) 0.34205(13) 0.49419(5) 0.0173(3) Uani 1 1 d . . . . .
C105 C 0.64453(16) 0.40201(14) 0.48036(6) 0.0198(3) Uani 1 1 d . . . . .
H105 H 0.676543 0.391224 0.454182 0.024 Uiso 1 1 calc R U . . .
C106 C 0.68382(16) 0.47417(14) 0.50435(6) 0.0197(3) Uani 1 1 d . . . . .
H106 H 0.741782 0.514289 0.494466 0.024 Uiso 1 1 calc R U . . .
C107 C 0.63894(15) 0.49069(13) 0.54451(6) 0.0164(3) Uani 1 1 d . . . . .
C108 C 0.67713(16) 0.56452(13) 0.57067(6) 0.0191(3) Uani 1 1 d . . . . .
H108 H 0.736167 0.605558 0.562298 0.023 Uiso 1 1 calc R U . . .
C109 C 0.62842(16) 0.57659(13) 0.60824(6) 0.0188(3) Uani 1 1 d . . . . .
H109 H 0.653278 0.626507 0.625879 0.023 Uiso 1 1 calc R U . . .
C110 C 0.54138(15) 0.51505(12) 0.62083(5) 0.0149(3) Uani 1 1 d . . . . .
C111 C 0.55212(14) 0.43211(12) 0.55906(5) 0.0138(3) Uani 1 1 d . . . . .
C112 C 0.50859(15) 0.35648(12) 0.53328(5) 0.0144(3) Uani 1 1 d . . . . .
C113 C 0.2676(2) 0.18780(16) 0.53654(7) 0.0289(5) Uani 1 1 d . . . . .
H11A H 0.211291 0.179119 0.512849 0.043 Uiso 1 1 calc R U . . .
H11B H 0.231309 0.223474 0.558310 0.043 Uiso 1 1 calc R U . . .
H11C H 0.292126 0.127096 0.547636 0.043 Uiso 1 1 calc R U . . .
C114 C 0.48910(17) 0.52585(13) 0.66215(6) 0.0189(3) Uani 1 1 d . . . . .
H11D H 0.404586 0.533876 0.657938 0.028 Uiso 1 1 calc R U . . .
H11E H 0.522808 0.580394 0.676484 0.028 Uiso 1 1 calc R U . . .
H11F H 0.505644 0.470358 0.679080 0.028 Uiso 1 1 calc R U . . .
S1 S 0.27392(4) 0.75269(3) 0.64228(2) 0.02031(9) Uani 1 1 d . . . . .
F11 F 0.42070(17) 0.88370(12) 0.62401(7) 0.0592(5) Uani 1 1 d . . . . .
F12 F 0.50232(12) 0.75637(12) 0.64194(5) 0.0432(4) Uani 1 1 d . . . . .
F13 F 0.43112(14) 0.84352(14) 0.68828(6) 0.0554(5) Uani 1 1 d . . . . .
O11 O 0.27586(17) 0.68714(12) 0.67584(6) 0.0399(4) Uani 1 1 d . . . . .
O12 O 0.27913(15) 0.71357(14) 0.60118(5) 0.0376(4) Uani 1 1 d . . . . .
O13 O 0.19014(14) 0.82702(11) 0.64533(5) 0.0287(3) Uani 1 1 d . . . . .
C01 C 0.41371(19) 0.81207(16) 0.64959(7) 0.0282(4) Uani 1 1 d . . . . .
C1 C 0.9309(3) 0.7716(2) 0.65957(11) 0.0268(8) Uani 0.6423(17) 1 d D U P A 1
H1 H 0.995272 0.808861 0.648182 0.032 Uiso 0.6423(17) 1 calc R U P A 1
Cl11 Cl 0.79764(10) 0.82411(8) 0.64350(4) 0.0463(3) Uani 0.6423(17) 1 d D U P A
1
Cl12 Cl 0.94916(9) 0.77250(14) 0.71405(3) 0.0676(5) Uani 0.6423(17) 1 d D U P A
1
Cl13 Cl 0.93754(16) 0.65919(11) 0.63932(9) 0.0953(9) Uani 0.6423(17) 1 d D U P A
1
C2 C 0.9442(7) 0.7575(3) 0.65264(15) 0.046(2) Uani 0.3577(17) 1 d D U P A 2
H2 H 1.030612 0.766271 0.655307 0.055 Uiso 0.3577(17) 1 calc R U P A 2
Cl21 Cl 0.90779(16) 0.64482(12) 0.66939(8) 0.0372(4) Uani 0.3577(17) 1 d D U P A
2
Cl22 Cl 0.8938(3) 0.76790(18) 0.59956(9) 0.0695(8) Uani 0.3577(17) 1 d D U P A 2
Cl23 Cl 0.8751(3) 0.84027(15) 0.68365(11) 0.0881(13) Uani 0.3577(17) 1 d D U P A
2
C3 C 1.1346(4) 0.8727(4) 0.5442(2) 0.0524(18) Uani 0.430(2) 1 d D U P B 1
H3 H 1.143411 0.844859 0.572725 0.063 Uiso 0.430(2) 1 calc R U P B 1
Cl31 Cl 1.0433(2) 0.9715(2) 0.54586(10) 0.0598(8) Uani 0.430(2) 1 d D U P B 1
Cl32 Cl 1.0783(6) 0.7883(3) 0.50916(13) 0.0826(13) Uani 0.430(2) 1 d D U P B 1
Cl33 Cl 1.2731(3) 0.9103(3) 0.52916(15) 0.0900(13) Uani 0.430(2) 1 d D U P B 1
C4 C 1.1241(5) 0.8457(5) 0.5447(2) 0.056(2) Uani 0.328(2) 1 d D U P C 2
H4 H 1.157550 0.801511 0.566104 0.067 Uiso 0.328(2) 1 calc R U P C 2
Cl41 Cl 0.9992(3) 0.9015(3) 0.56289(8) 0.0916(15) Uani 0.328(2) 1 d D U P C 2
Cl42 Cl 1.0807(8) 0.7857(6) 0.49843(19) 0.094(2) Uani 0.328(2) 1 d D U P C 2
Cl43 Cl 1.2276(6) 0.9320(4) 0.5337(2) 0.119(2) Uani 0.328(2) 1 d D U P C 2
C5 C 1.1071(7) 0.8461(5) 0.5448(3) 0.063(3) Uani 0.241(2) 1 d D U P D 3
H5 H 1.162976 0.819647 0.566638 0.075 Uiso 0.241(2) 1 calc R U P D 3
Cl51 Cl 0.9672(3) 0.7945(4) 0.54875(15) 0.0845(15) Uani 0.241(2) 1 d D U P D 3
Cl52 Cl 1.1579(7) 0.8240(5) 0.4947(2) 0.110(2) Uani 0.241(2) 1 d D U P D 3
Cl53 Cl 1.0898(8) 0.9669(4) 0.5533(3) 0.105(2) Uani 0.241(2) 1 d D U P D 3
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'
Cl Cl 0.1484 0.1585 '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
N2 Cu1 N1 80.55(6) . . ?
N2 Cu1 P2 122.15(4) . . ?
N1 Cu1 P2 120.00(4) . . ?
N2 Cu1 P1 104.78(4) . . ?
N1 Cu1 P1 111.95(4) . . ?
P2 Cu1 P1 113.009(18) . . ?
C11 P1 C41 104.41(8) . . ?
C11 P1 C31 105.18(8) . . ?
C41 P1 C31 103.40(8) . . ?
C11 P1 Cu1 110.24(6) . . ?
C41 P1 Cu1 116.52(6) . . ?
C31 P1 Cu1 115.88(6) . . ?
C61 P2 C51 104.46(8) . . ?
C61 P2 C21 102.26(8) . . ?
C51 P2 C21 100.90(8) . . ?
C61 P2 Cu1 111.96(6) . . ?
C51 P2 Cu1 119.84(6) . . ?
C21 P2 Cu1 115.32(6) . . ?
C12 O1 C22 119.20(13) . . ?
C101 N1 C112 118.14(16) . . ?
C101 N1 Cu1 131.66(13) . . ?
C112 N1 Cu1 109.17(11) . . ?
C110 N2 C111 118.86(15) . . ?
C110 N2 Cu1 129.15(12) . . ?
C111 N2 Cu1 110.55(11) . . ?
C16 C11 C12 117.75(16) . . ?
C16 C11 P1 124.86(14) . . ?
C12 C11 P1 116.96(13) . . ?
C13 C12 O1 122.58(16) . . ?
C13 C12 C11 122.26(17) . . ?
O1 C12 C11 115.14(15) . . ?
C12 C13 C14 118.65(17) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 120.67(17) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.02(18) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.65(18) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C22 C21 C26 117.22(15) . . ?
C22 C21 P2 119.51(12) . . ?
C26 C21 P2 123.26(13) . . ?
C23 C22 C21 122.27(16) . . ?
C23 C22 O1 118.11(15) . . ?
C21 C22 O1 119.29(15) . . ?
C22 C23 C24 119.32(17) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 119.79(17) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.25(17) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 121.15(17) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C36 C31 C32 118.46(17) . . ?
C36 C31 P1 118.48(14) . . ?
C32 C31 P1 122.94(15) . . ?
C33 C32 C31 120.33(19) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.6(2) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.76(19) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 119.6(2) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C31 121.23(19) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C42 C41 C46 119.13(17) . . ?
C42 C41 P1 122.71(14) . . ?
C46 C41 P1 118.14(14) . . ?
C43 C42 C41 120.22(18) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 120.12(19) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.24(19) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 119.91(18) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.35(18) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C56 C51 C52 118.75(17) . . ?
C56 C51 P2 120.84(14) . . ?
C52 C51 P2 120.40(14) . . ?
C53 C52 C51 120.41(18) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 120.35(18) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 120.03(19) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 119.72(19) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 120.74(18) . . ?
C51 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C66 C61 C62 119.17(17) . . ?
C66 C61 P2 123.61(15) . . ?
C62 C61 P2 117.17(14) . . ?
C63 C62 C61 120.52(19) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C64 C63 C62 119.9(2) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 120.19(19) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 120.3(2) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C61 C66 C65 119.9(2) . . ?
C61 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
N1 C101 C102 121.68(18) . . ?
N1 C101 C113 118.41(17) . . ?
C102 C101 C113 119.90(17) . . ?
C103 C102 C101 120.32(18) . . ?
C103 C102 H102 119.8 . . ?
C101 C102 H102 119.8 . . ?
C102 C103 C104 119.10(17) . . ?
C102 C103 H103 120.5 . . ?
C104 C103 H103 120.5 . . ?
C103 C104 C112 117.38(17) . . ?
C103 C104 C105 122.37(17) . . ?
C112 C104 C105 120.20(17) . . ?
C106 C105 C104 120.50(17) . . ?
C106 C105 H105 119.7 . . ?
C104 C105 H105 119.7 . . ?
C105 C106 C107 120.88(17) . . ?
C105 C106 H106 119.6 . . ?
C107 C106 H106 119.6 . . ?
C111 C107 C108 117.19(16) . . ?
C111 C107 C106 119.75(17) . . ?
C108 C107 C106 123.06(17) . . ?
C109 C108 C107 119.50(17) . . ?
C109 C108 H108 120.2 . . ?
C107 C108 H108 120.2 . . ?
C108 C109 C110 120.22(17) . . ?
C108 C109 H109 119.9 . . ?
C110 C109 H109 119.9 . . ?
N2 C110 C109 121.23(16) . . ?
N2 C110 C114 117.78(16) . . ?
C109 C110 C114 120.98(16) . . ?
N2 C111 C107 122.99(16) . . ?
N2 C111 C112 117.53(15) . . ?
C107 C111 C112 119.47(16) . . ?
N1 C112 C104 123.17(16) . . ?
N1 C112 C111 117.62(15) . . ?
C104 C112 C111 119.18(16) . . ?
C101 C113 H11A 109.5 . . ?
C101 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
C101 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C110 C114 H11D 109.5 . . ?
C110 C114 H11E 109.5 . . ?
H11D C114 H11E 109.5 . . ?
C110 C114 H11F 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
O11 S1 O12 115.67(12) . . ?
O11 S1 O13 114.78(10) . . ?
O12 S1 O13 114.41(11) . . ?
O11 S1 C01 103.60(12) . . ?
O12 S1 C01 102.75(10) . . ?
O13 S1 C01 103.22(10) . . ?
F11 C01 F13 107.7(2) . . ?
F11 C01 F12 106.36(19) . . ?
F13 C01 F12 107.6(2) . . ?
F11 C01 S1 111.62(18) . . ?
F13 C01 S1 111.51(16) . . ?
F12 C01 S1 111.78(15) . . ?
Cl13 C1 Cl12 111.9(2) . . ?
Cl13 C1 Cl11 110.1(2) . . ?
Cl12 C1 Cl11 110.2(2) . . ?
Cl13 C1 H1 108.2 . . ?
Cl12 C1 H1 108.2 . . ?
Cl11 C1 H1 108.2 . . ?
Cl21 C2 Cl23 109.0(3) . . ?
Cl21 C2 Cl22 107.5(3) . . ?
Cl23 C2 Cl22 110.6(4) . . ?
Cl21 C2 H2 109.9 . . ?
Cl23 C2 H2 109.9 . . ?
Cl22 C2 H2 109.9 . . ?
Cl32 C3 Cl31 112.2(4) . . ?
Cl32 C3 Cl33 109.8(4) . . ?
Cl31 C3 Cl33 107.8(3) . . ?
Cl32 C3 H3 109.0 . . ?
Cl31 C3 H3 109.0 . . ?
Cl33 C3 H3 109.0 . . ?
Cl42 C4 Cl43 109.7(5) . . ?
Cl42 C4 Cl41 107.7(4) . . ?
Cl43 C4 Cl41 108.2(4) . . ?
Cl42 C4 H4 110.4 . . ?
Cl43 C4 H4 110.4 . . ?
Cl41 C4 H4 110.4 . . ?
Cl52 C5 Cl53 111.2(5) . . ?
Cl52 C5 Cl51 109.5(5) . . ?
Cl53 C5 Cl51 106.8(5) . . ?
Cl52 C5 H5 109.8 . . ?
Cl53 C5 H5 109.8 . . ?
Cl51 C5 H5 109.8 . . ?
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 N2 2.0773(15) . ?
Cu1 N1 2.1092(15) . ?
Cu1 P2 2.2427(5) . ?
Cu1 P1 2.2891(5) . ?
P1 C11 1.8207(18) . ?
P1 C41 1.8252(19) . ?
P1 C31 1.8260(18) . ?
P2 C61 1.8260(18) . ?
P2 C51 1.8290(18) . ?
P2 C21 1.8331(17) . ?
O1 C12 1.387(2) . ?
O1 C22 1.398(2) . ?
N1 C101 1.335(2) . ?
N1 C112 1.367(2) . ?
N2 C110 1.338(2) . ?
N2 C111 1.364(2) . ?
C11 C16 1.399(3) . ?
C11 C12 1.402(2) . ?
C12 C13 1.386(2) . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.398(2) . ?
C21 C26 1.400(2) . ?
C22 C23 1.385(2) . ?
C23 C24 1.392(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.396(3) . ?
C31 C32 1.397(3) . ?
C32 C33 1.392(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.396(3) . ?
C41 C46 1.406(3) . ?
C42 C43 1.395(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.395(3) . ?
C51 C52 1.401(2) . ?
C52 C53 1.388(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.390(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.396(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.396(3) . ?
C61 C62 1.400(3) . ?
C62 C63 1.388(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.386(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.384(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.397(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C101 C102 1.414(3) . ?
C101 C113 1.501(3) . ?
C102 C103 1.369(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.409(3) . ?
C103 H103 0.9500 . ?
C104 C112 1.409(2) . ?
C104 C105 1.431(3) . ?
C105 C106 1.357(3) . ?
C105 H105 0.9500 . ?
C106 C107 1.436(3) . ?
C106 H106 0.9500 . ?
C107 C111 1.407(2) . ?
C107 C108 1.411(3) . ?
C108 C109 1.371(3) . ?
C108 H108 0.9500 . ?
C109 C110 1.413(3) . ?
C109 H109 0.9500 . ?
C110 C114 1.496(2) . ?
C111 C112 1.442(2) . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
S1 O11 1.4333(18) . ?
S1 O12 1.4410(16) . ?
S1 O13 1.4471(16) . ?
S1 C01 1.824(2) . ?
F11 C01 1.325(3) . ?
F12 C01 1.330(3) . ?
F13 C01 1.329(3) . ?
C1 Cl13 1.749(3) . ?
C1 Cl12 1.753(3) . ?
C1 Cl11 1.759(3) . ?
C1 H1 1.0000 . ?
C2 Cl21 1.768(5) . ?
C2 Cl23 1.771(5) . ?
C2 Cl22 1.778(5) . ?
C2 H2 1.0000 . ?
C3 Cl32 1.757(4) . ?
C3 Cl31 1.771(4) . ?
C3 Cl33 1.775(4) . ?
C3 H3 1.0000 . ?
C4 Cl42 1.768(5) . ?
C4 Cl43 1.769(5) . ?
C4 Cl41 1.773(5) . ?
C4 H4 1.0000 . ?
C5 Cl52 1.772(5) . ?
C5 Cl53 1.775(5) . ?
C5 Cl51 1.782(5) . ?
C5 H5 1.0000 . ?
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
C41 P1 C11 C16 -113.17(17) . . . . ?
C31 P1 C11 C16 -4.65(19) . . . . ?
Cu1 P1 C11 C16 120.95(16) . . . . ?
C41 P1 C11 C12 74.66(15) . . . . ?
C31 P1 C11 C12 -176.82(14) . . . . ?
Cu1 P1 C11 C12 -51.23(15) . . . . ?
C22 O1 C12 C13 -31.0(2) . . . . ?
C22 O1 C12 C11 150.76(15) . . . . ?
C16 C11 C12 C13 -0.7(3) . . . . ?
P1 C11 C12 C13 172.01(14) . . . . ?
C16 C11 C12 O1 177.48(16) . . . . ?
P1 C11 C12 O1 -9.8(2) . . . . ?
O1 C12 C13 C14 -178.41(17) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C12 C13 C14 C15 1.5(3) . . . . ?
C13 C14 C15 C16 -1.5(3) . . . . ?
C14 C15 C16 C11 0.4(3) . . . . ?
C12 C11 C16 C15 0.7(3) . . . . ?
P1 C11 C16 C15 -171.40(16) . . . . ?
C61 P2 C21 C22 -167.55(14) . . . . ?
C51 P2 C21 C22 84.86(15) . . . . ?
Cu1 P2 C21 C22 -45.81(15) . . . . ?
C61 P2 C21 C26 11.30(17) . . . . ?
C51 P2 C21 C26 -96.28(16) . . . . ?
Cu1 P2 C21 C26 133.04(14) . . . . ?
C26 C21 C22 C23 0.6(3) . . . . ?
P2 C21 C22 C23 179.53(14) . . . . ?
C26 C21 C22 O1 -172.59(15) . . . . ?
P2 C21 C22 O1 6.3(2) . . . . ?
C12 O1 C22 C23 101.62(19) . . . . ?
C12 O1 C22 C21 -84.9(2) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
O1 C22 C23 C24 172.51(17) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C23 C24 C25 C26 0.9(3) . . . . ?
C24 C25 C26 C21 -1.1(3) . . . . ?
C22 C21 C26 C25 0.3(3) . . . . ?
P2 C21 C26 C25 -178.56(15) . . . . ?
C11 P1 C31 C36 78.42(17) . . . . ?
C41 P1 C31 C36 -172.33(16) . . . . ?
Cu1 P1 C31 C36 -43.59(18) . . . . ?
C11 P1 C31 C32 -105.74(17) . . . . ?
C41 P1 C31 C32 3.51(19) . . . . ?
Cu1 P1 C31 C32 132.25(15) . . . . ?
C36 C31 C32 C33 0.1(3) . . . . ?
P1 C31 C32 C33 -175.75(17) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
C32 C33 C34 C35 -0.6(4) . . . . ?
C33 C34 C35 C36 1.1(4) . . . . ?
C34 C35 C36 C31 -1.0(4) . . . . ?
C32 C31 C36 C35 0.4(3) . . . . ?
P1 C31 C36 C35 176.41(18) . . . . ?
C11 P1 C41 C42 5.40(17) . . . . ?
C31 P1 C41 C42 -104.43(16) . . . . ?
Cu1 P1 C41 C42 127.23(14) . . . . ?
C11 P1 C41 C46 -172.99(14) . . . . ?
C31 P1 C41 C46 77.18(15) . . . . ?
Cu1 P1 C41 C46 -51.16(15) . . . . ?
C46 C41 C42 C43 1.1(3) . . . . ?
P1 C41 C42 C43 -177.26(15) . . . . ?
C41 C42 C43 C44 -0.2(3) . . . . ?
C42 C43 C44 C45 -1.1(3) . . . . ?
C43 C44 C45 C46 1.4(3) . . . . ?
C44 C45 C46 C41 -0.5(3) . . . . ?
C42 C41 C46 C45 -0.8(3) . . . . ?
P1 C41 C46 C45 177.64(14) . . . . ?
C61 P2 C51 C56 118.04(15) . . . . ?
C21 P2 C51 C56 -136.12(15) . . . . ?
Cu1 P2 C51 C56 -8.33(17) . . . . ?
C61 P2 C51 C52 -63.49(16) . . . . ?
C21 P2 C51 C52 42.35(16) . . . . ?
Cu1 P2 C51 C52 170.13(12) . . . . ?
C56 C51 C52 C53 -0.3(3) . . . . ?
P2 C51 C52 C53 -178.81(15) . . . . ?
C51 C52 C53 C54 0.3(3) . . . . ?
C52 C53 C54 C55 -0.1(3) . . . . ?
C53 C54 C55 C56 -0.1(3) . . . . ?
C52 C51 C56 C55 0.1(3) . . . . ?
P2 C51 C56 C55 178.63(15) . . . . ?
C54 C55 C56 C51 0.0(3) . . . . ?
C51 P2 C61 C66 -12.93(18) . . . . ?
C21 P2 C61 C66 -117.76(16) . . . . ?
Cu1 P2 C61 C66 118.22(15) . . . . ?
C51 P2 C61 C62 169.88(14) . . . . ?
C21 P2 C61 C62 65.05(15) . . . . ?
Cu1 P2 C61 C62 -58.97(15) . . . . ?
C66 C61 C62 C63 1.4(3) . . . . ?
P2 C61 C62 C63 178.77(15) . . . . ?
C61 C62 C63 C64 -1.4(3) . . . . ?
C62 C63 C64 C65 0.4(3) . . . . ?
C63 C64 C65 C66 0.6(3) . . . . ?
C62 C61 C66 C65 -0.5(3) . . . . ?
P2 C61 C66 C65 -177.64(16) . . . . ?
C64 C65 C66 C61 -0.5(3) . . . . ?
C112 N1 C101 C102 4.6(3) . . . . ?
Cu1 N1 C101 C102 -162.32(15) . . . . ?
C112 N1 C101 C113 -174.11(18) . . . . ?
Cu1 N1 C101 C113 18.9(3) . . . . ?
N1 C101 C102 C103 -1.2(3) . . . . ?
C113 C101 C102 C103 177.5(2) . . . . ?
C101 C102 C103 C104 -2.8(3) . . . . ?
C102 C103 C104 C112 3.2(3) . . . . ?
C102 C103 C104 C105 -174.19(19) . . . . ?
C103 C104 C105 C106 176.18(19) . . . . ?
C112 C104 C105 C106 -1.1(3) . . . . ?
C104 C105 C106 C107 1.5(3) . . . . ?
C105 C106 C107 C111 -0.8(3) . . . . ?
C105 C106 C107 C108 179.81(18) . . . . ?
C111 C107 C108 C109 -0.6(3) . . . . ?
C106 C107 C108 C109 178.83(18) . . . . ?
C107 C108 C109 C110 0.6(3) . . . . ?
C111 N2 C110 C109 -0.8(2) . . . . ?
Cu1 N2 C110 C109 164.14(13) . . . . ?
C111 N2 C110 C114 -179.31(15) . . . . ?
Cu1 N2 C110 C114 -14.4(2) . . . . ?
C108 C109 C110 N2 0.2(3) . . . . ?
C108 C109 C110 C114 178.63(18) . . . . ?
C110 N2 C111 C107 0.7(2) . . . . ?
Cu1 N2 C111 C107 -166.84(13) . . . . ?
C110 N2 C111 C112 -178.31(15) . . . . ?
Cu1 N2 C111 C112 14.13(18) . . . . ?
C108 C107 C111 N2 0.0(3) . . . . ?
C106 C107 C111 N2 -179.49(16) . . . . ?
C108 C107 C111 C112 179.00(16) . . . . ?
C106 C107 C111 C112 -0.5(3) . . . . ?
C101 N1 C112 C104 -4.2(3) . . . . ?
Cu1 N1 C112 C104 165.52(14) . . . . ?
C101 N1 C112 C111 173.66(16) . . . . ?
Cu1 N1 C112 C111 -16.63(18) . . . . ?
C103 C104 C112 N1 0.3(3) . . . . ?
C105 C104 C112 N1 177.70(17) . . . . ?
C103 C104 C112 C111 -177.53(16) . . . . ?
C105 C104 C112 C111 -0.1(3) . . . . ?
N2 C111 C112 N1 2.0(2) . . . . ?
C107 C111 C112 N1 -177.06(16) . . . . ?
N2 C111 C112 C104 179.95(15) . . . . ?
C107 C111 C112 C104 0.9(2) . . . . ?
O11 S1 C01 F11 -172.15(17) . . . . ?
O12 S1 C01 F11 67.07(19) . . . . ?
O13 S1 C01 F11 -52.17(18) . . . . ?
O11 S1 C01 F13 -51.6(2) . . . . ?
O12 S1 C01 F13 -172.38(18) . . . . ?
O13 S1 C01 F13 68.4(2) . . . . ?
O11 S1 C01 F12 68.85(19) . . . . ?
O12 S1 C01 F12 -51.9(2) . . . . ?
O13 S1 C01 F12 -171.16(17) . . . . ?
