#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:37:03 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257398 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557990.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_1557990
loop_
_publ_author_name
'Deolka, Shubham'
'Rivada-Wheelaghan, Orestes'
'Aristizábal, Sandra L.'
'Fayzullin, Robert R.'
'Pal, Shrinwantu'
'Nozaki, Kyoko'
'Khaskin, Eugene'
'Khusnutdinova, Julia R.'
_publ_section_title
;
 Metal--metal cooperative bond activation by heterobimetallic alkyl, aryl,
 and acetylide PtII/CuI complexes
;
_journal_issue                   21
_journal_name_full               'Chemical Science'
_journal_page_first              5494
_journal_page_last               5502
_journal_paper_doi               10.1039/D0SC00646G
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety
'C34 H43 Cu N4 O2 P Pt 1+, B F4 1-, 2(C4 H8 O)'
_chemical_formula_sum            'C42 H59 B Cu F4 N4 O4 P Pt'
_chemical_formula_weight         1060.34
_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
;
2020-01-02 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                97.0654(13)
_cell_angle_beta                 96.2303(10)
_cell_angle_gamma                94.2103(15)
_cell_formula_units_Z            2
_cell_length_a                   11.34455(16)
_cell_length_b                   12.7555(3)
_cell_length_c                   15.58801(18)
_cell_measurement_reflns_used    71924
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      74.9090
_cell_measurement_theta_min      2.9080
_cell_volume                     2216.70(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material  'enCIFer (Allen, 2004)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            141001
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.342
_diffrn_reflns_theta_min         2.877
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.264
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
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            'pale orange'
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       plate
_exptl_crystal_F_000             1068
_exptl_crystal_recrystallization_method
'vapor diffusion of pentane into a THF solution at -30°C'
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.030
_refine_diff_density_max         4.069
_refine_diff_density_min         -2.687
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         8680
_refine_ls_number_restraints     1901
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1252P)²+1.7462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1442
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8285
_reflns_number_total             8680
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc00646g3.cif
_cod_data_source_block           jk620a
_cod_depositor_comments
;Adding full bibliography for 1557987--1557994.cif.

 Adding full bibliography for 1557987--1557994.cif.
;
_cod_original_cell_volume        2216.69(7)
_cod_database_code               1557990
_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   0.450
_shelx_estimated_absorpt_t_max   0.812
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
Pt1 Pt 0.21811(2) 0.41080(2) 0.27261(2) 0.03392(11) Uani 1 1 d D . . . .
Cu1 Cu 0.30705(6) 0.64894(6) 0.30918(5) 0.04122(19) Uani 1 1 d D . . . .
N3 N 0.1291(4) 0.6799(3) 0.2998(3) 0.0399(8) Uani 1 1 d D . . . .
C32 C 0.1100(5) 0.7638(4) 0.3558(4) 0.0454(11) Uani 1 1 d D . . . .
C41 C -0.0591(5) 0.3159(4) 0.3267(3) 0.0434(11) Uani 1 1 d D . . . .
P1 P 0.0995(7) 0.2851(6) 0.3163(6) 0.0342(14) Uani 0.510(13) 1 d D U P A 1
O1 O 0.1586(11) 0.2804(9) 0.4180(7) 0.037(2) Uani 0.510(13) 1 d D U P A 1
N11 N 0.3538(19) 0.6167(11) 0.4392(8) 0.042(3) Uani 0.510(13) 1 d D U P A 1
N12 N 0.274(2) 0.4401(12) 0.4193(7) 0.035(3) Uani 0.510(13) 1 d D U P A 1
C11 C 0.4253(13) 0.8033(12) 0.4443(10) 0.046(3) Uani 0.510(13) 1 d D U P A 1
H11A H 0.502843 0.807426 0.420704 0.055 Uiso 0.510(13) 1 calc R U P A 1
H11B H 0.424923 0.865816 0.488692 0.055 Uiso 0.510(13) 1 calc R U P A 1
C12 C 0.4119(16) 0.7061(13) 0.4855(8) 0.045(3) Uani 0.510(13) 1 d D U P A 1
C13 C 0.4602(12) 0.7028(14) 0.5731(8) 0.045(3) Uani 0.510(13) 1 d D U P A 1
H13 H 0.503816 0.763647 0.606150 0.054 Uiso 0.510(13) 1 calc R U P A 1
C14 C 0.4440(11) 0.6153(14) 0.6081(8) 0.043(3) Uani 0.510(13) 1 d D U P A 1
H14 H 0.476656 0.613544 0.666604 0.052 Uiso 0.510(13) 1 calc R U P A 1
C15 C 0.3802(13) 0.5246(13) 0.5615(7) 0.040(2) Uani 0.510(13) 1 d D U P A 1
C16 C 0.3512(12) 0.4292(14) 0.5966(8) 0.043(2) Uani 0.510(13) 1 d D U P A 1
H16 H 0.382692 0.422032 0.654368 0.052 Uiso 0.510(13) 1 calc R U P A 1
C17 C 0.2796(12) 0.3489(13) 0.5487(8) 0.040(2) Uani 0.510(13) 1 d D U P A 1
H17 H 0.258787 0.286027 0.572539 0.048 Uiso 0.510(13) 1 calc R U P A 1
C18 C 0.2360(14) 0.3610(12) 0.4613(7) 0.036(2) Uani 0.510(13) 1 d D U P A 1
C19 C 0.334(2) 0.5261(12) 0.4724(8) 0.041(2) Uani 0.510(13) 1 d D U P A 1
N2 N 0.3284(10) 0.8057(8) 0.3732(8) 0.042(3) Uani 0.510(13) 1 d D U P A 1
C21 C 0.3512(16) 0.8953(10) 0.3242(11) 0.049(3) Uani 0.510(13) 1 d D U P A 1
H21A H 0.430042 0.892777 0.304309 0.074 Uiso 0.510(13) 1 calc R U P A 1
H21B H 0.348177 0.962151 0.362021 0.074 Uiso 0.510(13) 1 calc R U P A 1
H21C H 0.290449 0.890527 0.273833 0.074 Uiso 0.510(13) 1 calc R U P A 1
C31 C 0.2163(10) 0.8196(13) 0.4133(10) 0.044(4) Uani 0.510(13) 1 d D U P A 1
H31A H 0.205392 0.896139 0.424679 0.053 Uiso 0.510(13) 1 calc R U P A 1
H31B H 0.222653 0.791284 0.469875 0.053 Uiso 0.510(13) 1 calc R U P A 1
C51 C 0.1117(12) 0.1452(9) 0.2720(11) 0.046(3) Uani 0.510(13) 1 d D U P A 1
C52 C 0.0813(14) 0.0656(10) 0.3328(12) 0.053(3) Uani 0.510(13) 1 d D U P A 1
H52A H 0.114341 0.093904 0.392558 0.079 Uiso 0.510(13) 1 calc R U P A 1
H52B H 0.115307 -0.001055 0.315376 0.079 Uiso 0.510(13) 1 calc R U P A 1
H52C H -0.005377 0.052716 0.329672 0.079 Uiso 0.510(13) 1 calc R U P A 1
C53 C 0.2452(13) 0.1386(15) 0.2593(13) 0.062(4) Uani 0.510(13) 1 d D U P A 1
H53A H 0.266399 0.183953 0.215956 0.093 Uiso 0.510(13) 1 calc R U P A 1
H53B H 0.258788 0.065067 0.239199 0.093 Uiso 0.510(13) 1 calc R U P A 1
H53C H 0.294641 0.162521 0.314808 0.093 Uiso 0.510(13) 1 calc R U P A 1
C54 C 0.0319(16) 0.1182(12) 0.1841(11) 0.060(3) Uani 0.510(13) 1 d D U P A 1
H54A H -0.051841 0.112688 0.194523 0.089 Uiso 0.510(13) 1 calc R U P A 1
H54B H 0.051221 0.050440 0.154421 0.089 Uiso 0.510(13) 1 calc R U P A 1
H54C H 0.045703 0.174215 0.147728 0.089 Uiso 0.510(13) 1 calc R U P A 1
P1' P 0.0887(7) 0.2807(7) 0.2964(6) 0.0367(16) Uani 0.490(13) 1 d D U P A 2
O1' O 0.1489(13) 0.2549(10) 0.3944(8) 0.042(2) Uani 0.490(13) 1 d D U P A 2
N11' N 0.345(2) 0.5947(11) 0.4387(7) 0.039(3) Uani 0.490(13) 1 d D U P A 2
N12' N 0.256(2) 0.4238(13) 0.4160(7) 0.037(3) Uani 0.490(13) 1 d D U P A 2
C11' C 0.4245(13) 0.7772(13) 0.4653(10) 0.047(3) Uani 0.490(13) 1 d D U P A 2
H11C H 0.503064 0.783708 0.443456 0.056 Uiso 0.490(13) 1 calc R U P A 2
H11D H 0.424809 0.833715 0.514960 0.056 Uiso 0.490(13) 1 calc R U P A 2
C12' C 0.4070(15) 0.6735(13) 0.4959(8) 0.041(3) Uani 0.490(13) 1 d D U P A 2
C13' C 0.4514(14) 0.6586(15) 0.5828(9) 0.048(3) Uani 0.490(13) 1 d D U P A 2
H13' H 0.494986 0.715776 0.620599 0.058 Uiso 0.490(13) 1 calc R U P A 2
C14' C 0.4324(12) 0.5666(15) 0.6105(8) 0.044(3) Uani 0.490(13) 1 d D U P A 2
H14' H 0.463719 0.557035 0.667808 0.053 Uiso 0.490(13) 1 calc R U P A 2
C15' C 0.3664(13) 0.4827(13) 0.5564(7) 0.039(2) Uani 0.490(13) 1 d D U P A 2
C16' C 0.3333(13) 0.3817(14) 0.5817(8) 0.040(3) Uani 0.490(13) 1 d D U P A 2
H16' H 0.362273 0.367010 0.638109 0.048 Uiso 0.490(13) 1 calc R U P A 2
C17' C 0.2625(13) 0.3070(13) 0.5280(9) 0.041(2) Uani 0.490(13) 1 d D U P A 2
H17' H 0.237766 0.241173 0.546009 0.049 Uiso 0.490(13) 1 calc R U P A 2
C18' C 0.2262(16) 0.3307(13) 0.4431(9) 0.041(3) Uani 0.490(13) 1 d D U P A 2
C19' C 0.326(2) 0.5001(12) 0.4689(8) 0.039(3) Uani 0.490(13) 1 d D U P A 2
N2' N 0.3308(11) 0.7930(9) 0.3953(9) 0.046(3) Uani 0.490(13) 1 d D U P A 2
C21' C 0.3628(15) 0.8908(11) 0.3594(11) 0.048(3) Uani 0.490(13) 1 d D U P A 2
H21D H 0.442373 0.888318 0.340651 0.072 Uiso 0.490(13) 1 calc R U P A 2
H21E H 0.362704 0.951890 0.404233 0.072 Uiso 0.490(13) 1 calc R U P A 2
H21F H 0.304860 0.897699 0.309499 0.072 Uiso 0.490(13) 1 calc R U P A 2
C31' C 0.2130(11) 0.7967(15) 0.4284(9) 0.048(4) Uani 0.490(13) 1 d D U P A 2
H31C H 0.205079 0.869633 0.455960 0.057 Uiso 0.490(13) 1 calc R U P A 2
H31D H 0.208467 0.748788 0.473513 0.057 Uiso 0.490(13) 1 calc R U P A 2
C51' C 0.0906(12) 0.1463(9) 0.2385(11) 0.044(3) Uani 0.490(13) 1 d D U P A 2
C52' C 0.0558(14) 0.0565(11) 0.2894(12) 0.054(3) Uani 0.490(13) 1 d D U P A 2
H52D H 0.084271 0.076915 0.351229 0.081 Uiso 0.490(13) 1 calc R U P A 2
H52E H 0.091806 -0.007569 0.267575 0.081 Uiso 0.490(13) 1 calc R U P A 2
H52F H -0.031034 0.042331 0.282033 0.081 Uiso 0.490(13) 1 calc R U P A 2
C53' C 0.2203(12) 0.1359(13) 0.2195(12) 0.051(3) Uani 0.490(13) 1 d D U P A 2
H53D H 0.241001 0.185156 0.178829 0.077 Uiso 0.490(13) 1 calc R U P A 2
H53E H 0.228389 0.063094 0.193662 0.077 Uiso 0.490(13) 1 calc R U P A 2
H53F H 0.273985 0.152744 0.273918 0.077 Uiso 0.490(13) 1 calc R U P A 2
C54' C 0.0066(13) 0.1310(12) 0.1518(11) 0.051(3) Uani 0.490(13) 1 d D U P A 2
H54D H -0.076133 0.120421 0.163970 0.076 Uiso 0.490(13) 1 calc R U P A 2
H54E H 0.026160 0.068763 0.114341 0.076 Uiso 0.490(13) 1 calc R U P A 2
H54F H 0.016508 0.194049 0.122327 0.076 Uiso 0.490(13) 1 calc R U P A 2
O2 O 0.7770(4) 0.7605(4) 0.0483(3) 0.0714(14) Uani 1 1 d . . . . .
C1 C 0.3435(4) 0.5160(4) 0.2412(3) 0.0347(9) Uani 1 1 d . . . . .
C2 C 0.4158(4) 0.5783(4) 0.2180(3) 0.0355(9) Uani 1 1 d . . . . .
C3 C 0.5088(4) 0.6273(4) 0.1751(3) 0.0332(9) Uani 1 1 d . . . . .
C4 C 0.5578(5) 0.5692(4) 0.1074(3) 0.0441(11) Uani 1 1 d . . . . .
H4 H 0.530388 0.496815 0.089761 0.053 Uiso 1 1 calc R U . . .
C5 C 0.6455(5) 0.6160(5) 0.0659(3) 0.0523(14) Uani 1 1 d . . . . .
H5 H 0.676501 0.575982 0.019269 0.063 Uiso 1 1 calc R U . . .
C6 C 0.6884(5) 0.7207(5) 0.0917(3) 0.0480(12) Uani 1 1 d . . . . .
C7 C 0.6424(5) 0.7793(4) 0.1585(3) 0.0453(11) Uani 1 1 d . . . . .
H7 H 0.670849 0.851387 0.176475 0.054 Uiso 1 1 calc R U . . .
C8 C 0.5536(4) 0.7313(4) 0.1993(3) 0.0411(10) Uani 1 1 d . . . . .
H8 H 0.522779 0.771916 0.245632 0.049 Uiso 1 1 calc R U . . .
C9 C 0.8234(8) 0.8677(7) 0.0748(5) 0.082(3) Uani 1 1 d . . . . .
H9A H 0.884921 0.886494 0.038407 0.123 Uiso 1 1 calc R U . . .
H9B H 0.858123 0.876096 0.135850 0.123 Uiso 1 1 calc R U . . .
H9C H 0.759077 0.914460 0.068314 0.123 Uiso 1 1 calc R U . . .
C10 C 0.1646(6) 0.3833(5) 0.1380(3) 0.0511(14) Uani 1 1 d . . . . .
H10A H 0.189004 0.446026 0.111503 0.077 Uiso 1 1 calc R U . . .
H10B H 0.077790 0.369143 0.127409 0.077 Uiso 1 1 calc R U . . .
H10C H 0.201911 0.322037 0.112256 0.077 Uiso 1 1 calc R U . . .
C33 C -0.0014(5) 0.8023(4) 0.3577(4) 0.0463(11) Uani 1 1 d . . . . .
H33 H -0.012878 0.861880 0.397955 0.056 Uiso 1 1 calc R U . . .
C34 C -0.0960(5) 0.7510(5) 0.2989(4) 0.0493(12) Uani 1 1 d . . . . .
H34 H -0.173195 0.775281 0.298298 0.059 Uiso 1 1 calc R U . . .
C35 C -0.0757(5) 0.6655(5) 0.2424(4) 0.0471(11) Uani 1 1 d . . . . .
H35 H -0.138863 0.629534 0.202022 0.057 Uiso 1 1 calc R U . . .
C36 C 0.0374(5) 0.6317(4) 0.2443(3) 0.0430(10) Uani 1 1 d . . . . .
H36 H 0.050561 0.572061 0.204733 0.052 Uiso 1 1 calc R U . . .
C42 C -0.0417(5) 0.4140(5) 0.3971(4) 0.0495(12) Uani 1 1 d . . . . .
H42A H -0.009878 0.393189 0.452918 0.074 Uiso 1 1 calc R U . . .
H42B H -0.118459 0.443122 0.402845 0.074 Uiso 1 1 calc R U . . .
H42C H 0.014164 0.467814 0.380168 0.074 Uiso 1 1 calc R U . . .
C43 C -0.1330(5) 0.2272(5) 0.3582(5) 0.0589(15) Uani 1 1 d . . . . .
H43A H -0.154572 0.169213 0.310406 0.088 Uiso 1 1 calc R U . . .
H43B H -0.205537 0.254272 0.377881 0.088 Uiso 1 1 calc R U . . .
H43C H -0.086649 0.200942 0.406623 0.088 Uiso 1 1 calc R U . . .
C44 C -0.1214(5) 0.3468(5) 0.2430(4) 0.0502(12) Uani 1 1 d . . . . .
H44A H -0.076260 0.408209 0.226511 0.075 Uiso 1 1 calc R U . . .
H44B H -0.201931 0.365045 0.252309 0.075 Uiso 1 1 calc R U . . .
H44C H -0.126200 0.287167 0.196332 0.075 Uiso 1 1 calc R U . . .
F14 F 0.3470(3) 0.9544(3) 0.6038(2) 0.0584(8) Uani 1 1 d D U . . .
B1 B 0.2704(6) 1.0325(6) 0.6227(4) 0.0430(13) Uani 0.892(8) 1 d D U P B 1
F11 F 0.2310(3) 1.0234(3) 0.7040(2) 0.0508(10) Uani 0.892(8) 1 d D U P B 1
F12 F 0.1739(4) 1.0208(7) 0.5587(5) 0.0556(14) Uani 0.892(8) 1 d D U P B 1
F13 F 0.3308(8) 1.1314(4) 0.6275(5) 0.0594(16) Uani 0.892(8) 1 d D U P B 1
B1' B 0.287(2) 1.0403(18) 0.5808(16) 0.049(4) Uani 0.108(8) 1 d D U P B 2
F11' F 0.317(3) 1.065(2) 0.5002(15) 0.060(7) Uani 0.108(8) 1 d D U P B 2
F12' F 0.165(2) 1.015(4) 0.575(4) 0.042(7) Uani 0.108(8) 1 d D U P B 2
F13' F 0.321(6) 1.1276(19) 0.642(2) 0.047(7) Uani 0.108(8) 1 d D U P B 2
O1S O 0.5396(8) 0.2297(7) 0.2184(5) 0.090(2) Uani 0.796(13) 1 d D U P C 1
C11S C 0.5806(18) 0.1296(12) 0.1998(10) 0.103(4) Uani 0.796(13) 1 d D U P C 1
H11E H 0.662859 0.137547 0.184366 0.124 Uiso 0.796(13) 1 calc R U P C 1
H11F H 0.581728 0.092294 0.251933 0.124 Uiso 0.796(13) 1 calc R U P C 1
C12S C 0.5095(14) 0.0727(10) 0.1335(9) 0.093(3) Uani 0.796(13) 1 d D U P C 1
H12A H 0.446446 0.029005 0.155487 0.111 Uiso 0.796(13) 1 calc R U P C 1
H12B H 0.555817 0.025211 0.097833 0.111 Uiso 0.796(13) 1 calc R U P C 1
C13S C 0.4541(13) 0.1548(12) 0.0791(8) 0.087(3) Uani 0.796(13) 1 d D U P C 1
H13A H 0.484416 0.152251 0.021681 0.104 Uiso 0.796(13) 1 calc R U P C 1
H13B H 0.366146 0.143753 0.070454 0.104 Uiso 0.796(13) 1 calc R U P C 1
C14S C 0.4974(10) 0.2579(8) 0.1371(7) 0.072(2) Uani 0.796(13) 1 d D U P C 1
H14A H 0.561920 0.296400 0.112381 0.086 Uiso 0.796(13) 1 calc R U P C 1
H14B H 0.431410 0.303928 0.142762 0.086 Uiso 0.796(13) 1 calc R U P C 1
O2S O 0.483(3) 0.103(3) 0.077(2) 0.102(6) Uani 0.204(13) 1 d D U P C 2
C21S C 0.591(4) 0.091(3) 0.126(3) 0.095(5) Uani 0.204(13) 1 d D U P C 2
H21G H 0.591559 0.017096 0.140065 0.114 Uiso 0.204(13) 1 calc R U P C 2
H21H H 0.658031 0.104285 0.091896 0.114 Uiso 0.204(13) 1 calc R U P C 2
C22S C 0.604(6) 0.159(4) 0.200(3) 0.090(5) Uani 0.204(13) 1 d D U P C 2
H22A H 0.689156 0.176776 0.221772 0.108 Uiso 0.204(13) 1 calc R U P C 2
H22B H 0.562857 0.129285 0.245295 0.108 Uiso 0.204(13) 1 calc R U P C 2
C23S C 0.546(5) 0.258(3) 0.173(3) 0.088(5) Uani 0.204(13) 1 d D U P C 2
H23A H 0.497564 0.287883 0.217783 0.105 Uiso 0.204(13) 1 calc R U P C 2
H23B H 0.606900 0.313744 0.163221 0.105 Uiso 0.204(13) 1 calc R U P C 2
C24S C 0.469(5) 0.212(3) 0.089(3) 0.089(6) Uani 0.204(13) 1 d D U P C 2
H24A H 0.384689 0.224016 0.093503 0.107 Uiso 0.204(13) 1 calc R U P C 2
H24B H 0.494999 0.245856 0.039556 0.107 Uiso 0.204(13) 1 calc R U P C 2
O3S O -0.1618(15) 0.1174(13) -0.0689(12) 0.102(3) Uani 0.425(3) 1 d D U P D 1
C31S C -0.1024(17) 0.2156(16) -0.0823(14) 0.088(3) Uani 0.425(3) 1 d D U P D 1
H31E H -0.089458 0.213434 -0.144218 0.106 Uiso 0.425(3) 1 calc R U P D 1
H31F H -0.023723 0.226955 -0.046596 0.106 Uiso 0.425(3) 1 calc R U P D 1
C32S C -0.176(2) 0.3053(14) -0.0572(17) 0.086(4) Uani 0.425(3) 1 d D U P D 1
H32A H -0.130778 0.357503 -0.010907 0.104 Uiso 0.425(3) 1 calc R U P D 1
H32B H -0.199335 0.341755 -0.108140 0.104 Uiso 0.425(3) 1 calc R U P D 1
C33S C -0.2843(18) 0.2557(17) -0.0249(16) 0.094(4) Uani 0.425(3) 1 d D U P D 1
H33A H -0.357290 0.286135 -0.047726 0.112 Uiso 0.425(3) 1 calc R U P D 1
H33B H -0.276859 0.265774 0.039480 0.112 Uiso 0.425(3) 1 calc R U P D 1
C34S C -0.2861(17) 0.1395(17) -0.0605(18) 0.103(4) Uani 0.425(3) 1 d D U P D 1
H34A H -0.320327 0.094544 -0.020336 0.124 Uiso 0.425(3) 1 calc R U P D 1
H34B H -0.334917 0.124396 -0.117933 0.124 Uiso 0.425(3) 1 calc R U P D 1
O4S O -0.218(2) 0.1263(15) -0.0294(13) 0.100(4) Uani 0.365(3) 1 d D U P E 2
C41S C -0.244(3) 0.1764(18) -0.1064(15) 0.098(4) Uani 0.365(3) 1 d D U P E 2
H41A H -0.323590 0.150621 -0.136734 0.118 Uiso 0.365(3) 1 calc R U P E 2
H41B H -0.183619 0.162431 -0.147073 0.118 Uiso 0.365(3) 1 calc R U P E 2
C42S C -0.238(2) 0.2933(17) -0.0726(16) 0.091(4) Uani 0.365(3) 1 d D U P E 2
H42D H -0.231197 0.337554 -0.120082 0.109 Uiso 0.365(3) 1 calc R U P E 2
H42E H -0.308374 0.310480 -0.043221 0.109 Uiso 0.365(3) 1 calc R U P E 2
C43S C -0.126(2) 0.3080(16) -0.0089(16) 0.091(4) Uani 0.365(3) 1 d D U P E 2
H43D H -0.131236 0.364138 0.039980 0.109 Uiso 0.365(3) 1 calc R U P E 2
H43E H -0.054854 0.325947 -0.037854 0.109 Uiso 0.365(3) 1 calc R U P E 2
C44S C -0.122(2) 0.1998(15) 0.0218(14) 0.087(4) Uani 0.365(3) 1 d D U P E 2
H44D H -0.043915 0.172361 0.014196 0.104 Uiso 0.365(3) 1 calc R U P E 2
H44E H -0.132420 0.205717 0.084440 0.104 Uiso 0.365(3) 1 calc R U P E 2
O5S O -0.228(3) 0.209(2) 0.0335(16) 0.093(4) Uani 0.210(3) 1 d D U P F 3
C51S C -0.239(4) 0.308(3) 0.001(2) 0.091(4) Uani 0.210(3) 1 d D U P F 3
H51A H -0.206503 0.367265 0.047031 0.109 Uiso 0.210(3) 1 calc R U P F 3
H51B H -0.324443 0.317460 -0.015253 0.109 Uiso 0.210(3) 1 calc R U P F 3
C52S C -0.172(5) 0.310(3) -0.077(3) 0.091(4) Uani 0.210(3) 1 d D U P F 3
H52G H -0.088322 0.337940 -0.059425 0.109 Uiso 0.210(3) 1 calc R U P F 3
H52H H -0.209713 0.353808 -0.118674 0.109 Uiso 0.210(3) 1 calc R U P F 3
C53S C -0.182(5) 0.195(3) -0.115(2) 0.095(4) Uani 0.210(3) 1 d D U P F 3
H53G H -0.115951 0.178795 -0.150249 0.114 Uiso 0.210(3) 1 calc R U P F 3
H53H H -0.258943 0.173006 -0.151303 0.114 Uiso 0.210(3) 1 calc R U P F 3
C54S C -0.172(5) 0.142(3) -0.032(2) 0.097(4) Uani 0.210(3) 1 d D U P F 3
H54G H -0.212525 0.069914 -0.043537 0.116 Uiso 0.210(3) 1 calc R U P F 3
H54H H -0.086847 0.137328 -0.011350 0.116 Uiso 0.210(3) 1 calc R U P F 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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 Pt1 C10 84.5(2) . . ?
C1 Pt1 N12' 103.0(4) . . ?
C10 Pt1 N12' 172.5(4) . . ?
C1 Pt1 P1' 173.2(3) . . ?
C10 Pt1 P1' 91.7(3) . . ?
N12' Pt1 P1' 80.8(4) . . ?
C1 Pt1 P1 172.5(3) . . ?
C10 Pt1 P1 99.8(3) . . ?
C1 Pt1 N12 96.1(4) . . ?
C10 Pt1 N12 179.3(6) . . ?
P1 Pt1 N12 79.6(4) . . ?
C1 Pt1 Cu1 38.95(14) . . ?
C10 Pt1 Cu1 104.59(19) . . ?
N12' Pt1 Cu1 81.7(4) . . ?
P1' Pt1 Cu1 147.9(2) . . ?
P1 Pt1 Cu1 143.5(2) . . ?
N12 Pt1 Cu1 75.7(3) . . ?
C1 Cu1 N3 116.20(18) . . ?
C1 Cu1 N2 160.2(4) . . ?
N3 Cu1 N2 81.4(3) . . ?
C1 Cu1 N2' 160.5(4) . . ?
N3 Cu1 N2' 83.3(4) . . ?
C1 Cu1 N11 101.1(5) . . ?
N3 Cu1 N11 106.5(7) . . ?
N2 Cu1 N11 81.1(5) . . ?
C1 Cu1 C2 33.98(19) . . ?
N3 Cu1 C2 133.23(17) . . ?
N2 Cu1 C2 127.1(4) . . ?
N2' Cu1 C2 132.2(4) . . ?
N11 Cu1 C2 113.4(7) . . ?
C1 Cu1 N11' 95.6(5) . . ?
N3 Cu1 N11' 105.2(7) . . ?
N2' Cu1 N11' 77.2(5) . . ?
C2 Cu1 N11' 111.3(6) . . ?
C1 Cu1 Pt1 39.95(14) . . ?
N3 Cu1 Pt1 87.05(12) . . ?
N2 Cu1 Pt1 158.1(4) . . ?
N2' Cu1 Pt1 149.1(4) . . ?
N11 Cu1 Pt1 84.5(3) . . ?
C2 Cu1 Pt1 73.90(13) . . ?
N11' Cu1 Pt1 77.3(3) . . ?
C36 N3 C32 118.6(4) . . ?
C36 N3 Cu1 128.9(4) . . ?
C32 N3 Cu1 112.4(3) . . ?
N3 C32 C33 122.3(5) . . ?
N3 C32 C31 117.0(7) . . ?
C33 C32 C31 120.6(7) . . ?
N3 C32 C31' 113.5(7) . . ?
C33 C32 C31' 122.9(7) . . ?
C43 C41 C44 110.6(5) . . ?
C43 C41 C42 109.5(5) . . ?
C44 C41 C42 108.8(5) . . ?
C43 C41 P1' 114.9(5) . . ?
C44 C41 P1' 103.5(5) . . ?
C42 C41 P1' 109.4(4) . . ?
C43 C41 P1 113.2(4) . . ?
C44 C41 P1 112.4(5) . . ?
C42 C41 P1 102.0(4) . . ?
O1 P1 C51 98.2(7) . . ?
O1 P1 C41 104.3(6) . . ?
C51 P1 C41 113.1(6) . . ?
O1 P1 Pt1 103.2(5) . . ?
C51 P1 Pt1 118.0(5) . . ?
C41 P1 Pt1 116.5(4) . . ?
C18 O1 P1 120.7(7) . . ?
C19 N11 C12 123.7(10) . . ?
C19 N11 Cu1 128.6(8) . . ?
C12 N11 Cu1 107.7(8) . . ?
C18 N12 C19 114.6(9) . . ?
C18 N12 Pt1 113.6(8) . . ?
C19 N12 Pt1 131.7(8) . . ?
C12 C11 N2 111.5(9) . . ?
C12 C11 H11A 109.3 . . ?
N2 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
N2 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N11 C12 C13 118.7(13) . . ?
N11 C12 C11 119.9(10) . . ?
C13 C12 C11 121.4(11) . . ?
C14 C13 C12 119.6(12) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 121.7(11) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 125.1(10) . . ?
C14 C15 C19 119.1(12) . . ?
C16 C15 C19 115.7(11) . . ?
C17 C16 C15 120.8(10) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 118.3(11) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
N12 C18 O1 119.7(9) . . ?
N12 C18 C17 124.3(11) . . ?
O1 C18 C17 115.7(10) . . ?
N11 C19 N12 118.6(9) . . ?
N11 C19 C15 117.2(10) . . ?
N12 C19 C15 124.2(11) . . ?
C21 N2 C11 111.2(10) . . ?
C21 N2 C31 108.5(10) . . ?
C11 N2 C31 107.7(10) . . ?
C21 N2 Cu1 120.3(9) . . ?
C11 N2 Cu1 103.6(7) . . ?
C31 N2 Cu1 104.7(7) . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C31 C32 111.8(9) . . ?
N2 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
N2 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C52 C51 C54 110.0(11) . . ?
C52 C51 C53 107.0(11) . . ?
C54 C51 C53 110.9(12) . . ?
C52 C51 P1 114.2(10) . . ?
C54 C51 P1 109.3(9) . . ?
C53 C51 P1 105.4(9) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O1' P1' C51' 96.7(7) . . ?
O1' P1' C41 98.3(7) . . ?
C51' P1' C41 115.2(6) . . ?
O1' P1' Pt1 100.8(5) . . ?
C51' P1' Pt1 120.0(6) . . ?
C41 P1' Pt1 118.1(4) . . ?
C18' O1' P1' 117.7(9) . . ?
C12' N11' C19' 115.9(9) . . ?
C12' N11' Cu1 110.2(8) . . ?
C19' N11' Cu1 133.7(7) . . ?
C18' N12' C19' 120.6(10) . . ?
C18' N12' Pt1 110.2(9) . . ?
C19' N12' Pt1 126.9(8) . . ?
C12' C11' N2' 112.6(10) . . ?
C12' C11' H11C 109.1 . . ?
N2' C11' H11C 109.1 . . ?
C12' C11' H11D 109.1 . . ?
N2' C11' H11D 109.1 . . ?
H11C C11' H11D 107.8 . . ?
N11' C12' C13' 122.5(13) . . ?
N11' C12' C11' 116.6(10) . . ?
C13' C12' C11' 120.9(11) . . ?
C14' C13' C12' 120.6(12) . . ?
C14' C13' H13' 119.7 . . ?
C12' C13' H13' 119.7 . . ?
C13' C14' C15' 120.3(11) . . ?
C13' C14' H14' 119.9 . . ?
C15' C14' H14' 119.9 . . ?
C14' C15' C16' 125.0(11) . . ?
C14' C15' C19' 117.4(12) . . ?
C16' C15' C19' 117.6(11) . . ?
C17' C16' C15' 121.8(9) . . ?
C17' C16' H16' 119.1 . . ?
C15' C16' H16' 119.1 . . ?
C16' C17' C18' 117.0(11) . . ?
C16' C17' H17' 121.5 . . ?
C18' C17' H17' 121.5 . . ?
N12' C18' O1' 122.4(10) . . ?
N12' C18' C17' 123.4(12) . . ?
O1' C18' C17' 113.8(11) . . ?
N12' C19' N11' 116.9(9) . . ?
N12' C19' C15' 119.5(11) . . ?
N11' C19' C15' 123.3(10) . . ?
C21' N2' C11' 109.6(10) . . ?
C21' N2' C31' 110.8(11) . . ?
C11' N2' C31' 110.9(11) . . ?
C21' N2' Cu1 117.8(9) . . ?
C11' N2' Cu1 105.5(8) . . ?
C31' N2' Cu1 102.0(8) . . ?
N2' C21' H21D 109.5 . . ?
N2' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
N2' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
N2' C31' C32 112.1(10) . . ?
N2' C31' H31C 109.2 . . ?
C32 C31' H31C 109.2 . . ?
N2' C31' H31D 109.2 . . ?
C32 C31' H31D 109.2 . . ?
H31C C31' H31D 107.9 . . ?
C52' C51' C53' 107.6(11) . . ?
C52' C51' C54' 107.4(10) . . ?
C53' C51' C54' 109.8(11) . . ?
C52' C51' P1' 115.1(11) . . ?
C53' C51' P1' 105.9(9) . . ?
C54' C51' P1' 110.9(9) . . ?
C51' C52' H52D 109.5 . . ?
C51' C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C51' C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
C51' C53' H53D 109.5 . . ?
C51' C53' H53E 109.5 . . ?
H53D C53' H53E 109.5 . . ?
C51' C53' H53F 109.5 . . ?
H53D C53' H53F 109.5 . . ?
H53E C53' H53F 109.5 . . ?
C51' C54' H54D 109.5 . . ?
C51' C54' H54E 109.5 . . ?
H54D C54' H54E 109.5 . . ?
C51' C54' H54F 109.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 109.5 . . ?
C6 O2 C9 117.6(5) . . ?
C2 C1 Cu1 80.2(3) . . ?
C2 C1 Pt1 176.7(4) . . ?
Cu1 C1 Pt1 101.1(2) . . ?
C1 C2 C3 164.4(5) . . ?
C1 C2 Cu1 65.8(3) . . ?
C3 C2 Cu1 129.8(4) . . ?
C8 C3 C4 117.1(4) . . ?
C8 C3 C2 122.1(4) . . ?
C4 C3 C2 120.8(4) . . ?
C5 C4 C3 120.9(5) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
O2 C6 C7 123.4(5) . . ?
O2 C6 C5 116.8(5) . . ?
C7 C6 C5 119.8(5) . . ?
C6 C7 C8 119.1(5) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C3 C8 C7 122.6(5) . . ?
C3 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Pt1 C10 H10A 109.5 . . ?
Pt1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Pt1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C32 C33 C34 118.2(5) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 H33 120.9 . . ?
C35 C34 C33 119.0(5) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 119.5(5) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
N3 C36 C35 122.4(5) . . ?
N3 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
F13 B1 F12 110.4(6) . . ?
F13 B1 F14 109.6(6) . . ?
F12 B1 F14 109.6(6) . . ?
F13 B1 F11 107.9(5) . . ?
F12 B1 F11 109.9(6) . . ?
F14 B1 F11 109.5(5) . . ?
F13' B1' F12' 110.4(15) . . ?
F13' B1' F14 109.5(15) . . ?
F12' B1' F14 109.5(15) . . ?
F13' B1' F11' 108.1(16) . . ?
F12' B1' F11' 109.5(16) . . ?
F14 B1' F11' 109.7(14) . . ?
C11S O1S C14S 105.0(8) . . ?
C12S C11S O1S 109.9(13) . . ?
C12S C11S H11E 109.7 . . ?
O1S C11S H11E 109.7 . . ?
C12S C11S H11F 109.7 . . ?
O1S C11S H11F 109.7 . . ?
H11E C11S H11F 108.2 . . ?
C11S C12S C13S 105.7(12) . . ?
C11S C12S H12A 110.6 . . ?
C13S C12S H12A 110.6 . . ?
C11S C12S H12B 110.6 . . ?
C13S C12S H12B 110.6 . . ?
H12A C12S H12B 108.7 . . ?
C14S C13S C12S 101.0(9) . . ?
C14S C13S H13A 111.6 . . ?
C12S C13S H13A 111.6 . . ?
C14S C13S H13B 111.6 . . ?
C12S C13S H13B 111.6 . . ?
H13A C13S H13B 109.4 . . ?
O1S C14S C13S 106.3(9) . . ?
O1S C14S H14A 110.5 . . ?
C13S C14S H14A 110.5 . . ?
O1S C14S H14B 110.5 . . ?
C13S C14S H14B 110.5 . . ?
H14A C14S H14B 108.7 . . ?
C21S O2S C24S 106(2) . . ?
C22S C21S O2S 109(3) . . ?
C22S C21S H21G 109.8 . . ?
O2S C21S H21G 109.8 . . ?
C22S C21S H21H 109.8 . . ?
O2S C21S H21H 109.8 . . ?
H21G C21S H21H 108.3 . . ?
C21S C22S C23S 104(2) . . ?
C21S C22S H22A 110.9 . . ?
C23S C22S H22A 110.9 . . ?
C21S C22S H22B 110.9 . . ?
C23S C22S H22B 110.9 . . ?
H22A C22S H22B 108.9 . . ?
C24S C23S C22S 101.4(19) . . ?
C24S C23S H23A 111.5 . . ?
C22S C23S H23A 111.5 . . ?
C24S C23S H23B 111.5 . . ?
C22S C23S H23B 111.5 . . ?
H23A C23S H23B 109.3 . . ?
O2S C24S C23S 106.7(19) . . ?
O2S C24S H24A 110.4 . . ?
C23S C24S H24A 110.4 . . ?
O2S C24S H24B 110.4 . . ?
C23S C24S H24B 110.4 . . ?
H24A C24S H24B 108.6 . . ?
C31S O3S C34S 105.6(14) . . ?
O3S C31S C32S 109.9(13) . . ?
O3S C31S H31E 109.7 . . ?
C32S C31S H31E 109.7 . . ?
O3S C31S H31F 109.7 . . ?
C32S C31S H31F 109.7 . . ?
H31E C31S H31F 108.2 . . ?
C33S C32S C31S 106.0(13) . . ?
C33S C32S H32A 110.5 . . ?
C31S C32S H32A 110.5 . . ?
C33S C32S H32B 110.5 . . ?
C31S C32S H32B 110.5 . . ?
H32A C32S H32B 108.7 . . ?
C32S C33S C34S 103.3(14) . . ?
C32S C33S H33A 111.1 . . ?
C34S C33S H33A 111.1 . . ?
C32S C33S H33B 111.1 . . ?
C34S C33S H33B 111.1 . . ?
H33A C33S H33B 109.1 . . ?
O3S C34S C33S 107.1(14) . . ?
O3S C34S H34A 110.3 . . ?
C33S C34S H34A 110.3 . . ?
O3S C34S H34B 110.3 . . ?
C33S C34S H34B 110.3 . . ?
H34A C34S H34B 108.6 . . ?
C41S O4S C44S 102.5(14) . . ?
O4S C41S C42S 104.2(15) . . ?
O4S C41S H41A 110.9 . . ?
C42S C41S H41A 110.9 . . ?
O4S C41S H41B 110.9 . . ?
C42S C41S H41B 110.9 . . ?
H41A C41S H41B 108.9 . . ?
C43S C42S C41S 101.9(14) . . ?
C43S C42S H42D 111.4 . . ?
C41S C42S H42D 111.4 . . ?
C43S C42S H42E 111.4 . . ?
C41S C42S H42E 111.4 . . ?
H42D C42S H42E 109.2 . . ?
C42S C43S C44S 102.3(14) . . ?
C42S C43S H43D 111.3 . . ?
C44S C43S H43D 111.3 . . ?
C42S C43S H43E 111.3 . . ?
C44S C43S H43E 111.3 . . ?
H43D C43S H43E 109.2 . . ?
O4S C44S C43S 109.2(14) . . ?
O4S C44S H44D 109.8 . . ?
C43S C44S H44D 109.8 . . ?
O4S C44S H44E 109.8 . . ?
C43S C44S H44E 109.8 . . ?
H44D C44S H44E 108.3 . . ?
C51S O5S C54S 106.1(15) . . ?
O5S C51S C52S 108.5(16) . . ?
O5S C51S H51A 110.0 . . ?
C52S C51S H51A 110.0 . . ?
O5S C51S H51B 110.0 . . ?
C52S C51S H51B 110.0 . . ?
H51A C51S H51B 108.4 . . ?
C51S C52S C53S 103.1(16) . . ?
C51S C52S H52G 111.1 . . ?
C53S C52S H52G 111.1 . . ?
C51S C52S H52H 111.1 . . ?
C53S C52S H52H 111.1 . . ?
H52G C52S H52H 109.1 . . ?
C52S C53S C54S 100.3(16) . . ?
C52S C53S H53G 111.7 . . ?
C54S C53S H53G 111.7 . . ?
C52S C53S H53H 111.7 . . ?
C54S C53S H53H 111.7 . . ?
H53G C53S H53H 109.5 . . ?
O5S C54S C53S 107.4(16) . . ?
O5S C54S H54G 110.2 . . ?
C53S C54S H54G 110.2 . . ?
O5S C54S H54H 110.2 . . ?
C53S C54S H54H 110.2 . . ?
H54G C54S H54H 108.5 . . ?
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
Pt1 C1 2.024(5) . ?
Pt1 C10 2.099(5) . ?
Pt1 N12' 2.214(10) . ?
Pt1 P1' 2.227(8) . ?
Pt1 P1 2.235(7) . ?
Pt1 N12 2.282(9) . ?
Pt1 Cu1 3.0934(8) . ?
Cu1 C1 1.982(5) . ?
Cu1 N3 2.079(4) . ?
Cu1 N2 2.107(10) . ?
Cu1 N2' 2.120(10) . ?
Cu1 N11 2.136(10) . ?
Cu1 C2 2.141(4) . ?
Cu1 N11' 2.222(10) . ?
N3 C36 1.337(7) . ?
N3 C32 1.341(7) . ?
C32 C33 1.390(7) . ?
C32 C31 1.499(12) . ?
C32 C31' 1.532(13) . ?
C41 C43 1.520(8) . ?
C41 C44 1.526(8) . ?
C41 C42 1.545(8) . ?
C41 P1' 1.861(10) . ?
C41 P1 1.889(9) . ?
P1 O1 1.663(10) . ?
P1 C51 1.853(11) . ?
O1 C18 1.362(13) . ?
N11 C19 1.336(13) . ?
N11 C12 1.356(13) . ?
N12 C18 1.339(12) . ?
N12 C19 1.380(13) . ?
C11 C12 1.470(17) . ?
C11 N2 1.479(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.423(14) . ?
C13 C14 1.310(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.425(17) . ?
C15 C19 1.432(11) . ?
C16 C17 1.350(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.428(12) . ?
C17 H17 0.9500 . ?
N2 C21 1.472(14) . ?
N2 C31 1.490(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C51 C52 1.518(14) . ?
C51 C54 1.543(18) . ?
C51 C53 1.556(13) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
P1' O1' 1.684(10) . ?
P1' C51' 1.840(11) . ?
O1' C18' 1.354(14) . ?
N11' C12' 1.358(12) . ?
N11' C19' 1.359(13) . ?
N12' C18' 1.341(13) . ?
N12' C19' 1.344(13) . ?
C11' C12' 1.467(17) . ?
C11' N2' 1.482(14) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C12' C13' 1.434(15) . ?
C13' C14' 1.311(19) . ?
C13' H13' 0.9500 . ?
C14' C15' 1.393(17) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.430(17) . ?
C15' C19' 1.439(11) . ?
C16' C17' 1.341(17) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.418(13) . ?
C17' H17' 0.9500 . ?
N2' C21' 1.466(15) . ?
N2' C31' 1.485(12) . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C31' H31C 0.9900 . ?
C31' H31D 0.9900 . ?
C51' C52' 1.524(15) . ?
C51' C53' 1.545(13) . ?
C51' C54' 1.549(17) . ?
C52' H52D 0.9800 . ?
C52' H52E 0.9800 . ?
C52' H52F 0.9800 . ?
C53' H53D 0.9800 . ?
C53' H53E 0.9800 . ?
C53' H53F 0.9800 . ?
C54' H54D 0.9800 . ?
C54' H54E 0.9800 . ?
C54' H54F 0.9800 . ?
O2 C6 1.373(6) . ?
O2 C9 1.424(9) . ?
C1 C2 1.214(7) . ?
C2 C3 1.452(6) . ?
C3 C8 1.378(7) . ?
C3 C4 1.403(7) . ?
C4 C5 1.383(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(8) . ?
C7 C8 1.391(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C33 C34 1.399(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.365(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
F14 B1' 1.394(12) . ?
F14 B1 1.394(7) . ?
B1 F13 1.380(9) . ?
B1 F12 1.385(8) . ?
B1 F11 1.404(7) . ?
B1' F13' 1.381(13) . ?
B1' F12' 1.384(12) . ?
B1' F11' 1.406(12) . ?
O1S C11S 1.398(17) . ?
O1S C14S 1.404(13) . ?
C11S C12S 1.340(17) . ?
C11S H11E 0.9900 . ?
C11S H11F 0.9900 . ?
C12S C13S 1.553(18) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C13S C14S 1.518(16) . ?
C13S H13A 0.9900 . ?
C13S H13B 0.9900 . ?
C14S H14A 0.9900 . ?
C14S H14B 0.9900 . ?
O2S C21S 1.40(3) . ?
O2S C24S 1.40(2) . ?
C21S C22S 1.34(2) . ?
C21S H21G 0.9900 . ?
C21S H21H 0.9900 . ?
C22S C23S 1.54(3) . ?
C22S H22A 0.9900 . ?
C22S H22B 0.9900 . ?
C23S C24S 1.52(2) . ?
C23S H23A 0.9900 . ?
C23S H23B 0.9900 . ?
C24S H24A 0.9900 . ?
C24S H24B 0.9900 . ?
O3S C31S 1.43(2) . ?
O3S C34S 1.474(13) . ?
C31S C32S 1.504(16) . ?
C31S H31E 0.9900 . ?
C31S H31F 0.9900 . ?
C32S C33S 1.502(15) . ?
C32S H32A 0.9900 . ?
C32S H32B 0.9900 . ?
C33S C34S 1.515(14) . ?
C33S H33A 0.9900 . ?
C33S H33B 0.9900 . ?
C34S H34A 0.9900 . ?
C34S H34B 0.9900 . ?
O4S C41S 1.44(2) . ?
O4S C44S 1.479(13) . ?
C41S C42S 1.513(18) . ?
C41S H41A 0.9900 . ?
C41S H41B 0.9900 . ?
C42S C43S 1.510(17) . ?
C42S H42D 0.9900 . ?
C42S H42E 0.9900 . ?
C43S C44S 1.518(14) . ?
C43S H43D 0.9900 . ?
C43S H43E 0.9900 . ?
C44S H44D 0.9900 . ?
C44S H44E 0.9900 . ?
O5S C51S 1.43(2) . ?
O5S C54S 1.478(15) . ?
C51S C52S 1.505(19) . ?
C51S H51A 0.9900 . ?
C51S H51B 0.9900 . ?
C52S C53S 1.511(17) . ?
C52S H52G 0.9900 . ?
C52S H52H 0.9900 . ?
C53S C54S 1.523(15) . ?
C53S H53G 0.9900 . ?
C53S H53H 0.9900 . ?
C54S H54G 0.9900 . ?
C54S H54H 0.9900 . ?
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
C36 N3 C32 C33 -0.3(8) . . . . ?
Cu1 N3 C32 C33 176.6(4) . . . . ?
C36 N3 C32 C31 -176.5(9) . . . . ?
Cu1 N3 C32 C31 0.3(10) . . . . ?
C36 N3 C32 C31' 167.3(9) . . . . ?
Cu1 N3 C32 C31' -15.9(9) . . . . ?
C43 C41 P1 O1 -66.1(7) . . . . ?
C44 C41 P1 O1 167.8(6) . . . . ?
C42 C41 P1 O1 51.4(6) . . . . ?
C43 C41 P1 C51 39.5(8) . . . . ?
C44 C41 P1 C51 -86.7(7) . . . . ?
C42 C41 P1 C51 157.0(6) . . . . ?
C43 C41 P1 Pt1 -179.0(5) . . . . ?
C44 C41 P1 Pt1 54.8(6) . . . . ?
C42 C41 P1 Pt1 -61.5(6) . . . . ?
C51 P1 O1 C18 138.2(11) . . . . ?
C41 P1 O1 C18 -105.4(11) . . . . ?
Pt1 P1 O1 C18 16.8(12) . . . . ?
C19 N11 C12 C13 3(3) . . . . ?
Cu1 N11 C12 C13 -175.6(13) . . . . ?
C19 N11 C12 C11 -178(2) . . . . ?
Cu1 N11 C12 C11 4(2) . . . . ?
N2 C11 C12 N11 27(2) . . . . ?
N2 C11 C12 C13 -154.1(14) . . . . ?
N11 C12 C13 C14 -2(2) . . . . ?
C11 C12 C13 C14 178.5(15) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
C13 C14 C15 C16 -175.1(13) . . . . ?
C13 C14 C15 C19 2(2) . . . . ?
C14 C15 C16 C17 173.8(14) . . . . ?
C19 C15 C16 C17 -3(2) . . . . ?
C15 C16 C17 C18 1.5(19) . . . . ?
C19 N12 C18 O1 169.0(17) . . . . ?
Pt1 N12 C18 O1 -8(2) . . . . ?
C19 N12 C18 C17 -17(3) . . . . ?
Pt1 N12 C18 C17 165.8(13) . . . . ?
P1 O1 C18 N12 -6(2) . . . . ?
P1 O1 C18 C17 179.1(11) . . . . ?
C16 C17 C18 N12 10(2) . . . . ?
C16 C17 C18 O1 -176.2(12) . . . . ?
C12 N11 C19 N12 180(2) . . . . ?
Cu1 N11 C19 N12 -2(3) . . . . ?
C12 N11 C19 C15 -1(3) . . . . ?
Cu1 N11 C19 C15 177.2(17) . . . . ?
C18 N12 C19 N11 -166(2) . . . . ?
Pt1 N12 C19 N11 10(3) . . . . ?
C18 N12 C19 C15 15(3) . . . . ?
Pt1 N12 C19 C15 -168.7(18) . . . . ?
C14 C15 C19 N11 -1(3) . . . . ?
C16 C15 C19 N11 176.0(17) . . . . ?
C14 C15 C19 N12 177.6(19) . . . . ?
C16 C15 C19 N12 -5(3) . . . . ?
C12 C11 N2 C21 -171.9(12) . . . . ?
C12 C11 N2 C31 69.3(14) . . . . ?
C12 C11 N2 Cu1 -41.3(13) . . . . ?
C21 N2 C31 C32 92.4(14) . . . . ?
C11 N2 C31 C32 -147.1(11) . . . . ?
Cu1 N2 C31 C32 -37.3(13) . . . . ?
N3 C32 C31 N2 26.2(15) . . . . ?
C33 C32 C31 N2 -150.1(9) . . . . ?
O1 P1 C51 C52 40.9(11) . . . . ?
C41 P1 C51 C52 -68.6(12) . . . . ?
Pt1 P1 C51 C52 150.5(9) . . . . ?
O1 P1 C51 C54 164.5(9) . . . . ?
C41 P1 C51 C54 55.1(10) . . . . ?
Pt1 P1 C51 C54 -85.8(9) . . . . ?
O1 P1 C51 C53 -76.3(11) . . . . ?
C41 P1 C51 C53 174.3(9) . . . . ?
Pt1 P1 C51 C53 33.4(12) . . . . ?
C43 C41 P1' O1' -62.1(7) . . . . ?
C44 C41 P1' O1' 177.3(6) . . . . ?
C42 C41 P1' O1' 61.5(6) . . . . ?
C43 C41 P1' C51' 39.5(9) . . . . ?
C44 C41 P1' C51' -81.2(8) . . . . ?
C42 C41 P1' C51' 163.0(7) . . . . ?
C43 C41 P1' Pt1 -169.1(5) . . . . ?
C44 C41 P1' Pt1 70.3(6) . . . . ?
C42 C41 P1' Pt1 -45.5(7) . . . . ?
C51' P1' O1' C18' 142.2(12) . . . . ?
C41 P1' O1' C18' -101.0(12) . . . . ?
Pt1 P1' O1' C18' 19.9(12) . . . . ?
C19' N11' C12' C13' 0(3) . . . . ?
Cu1 N11' C12' C13' -175.3(14) . . . . ?
C19' N11' C12' C11' -177.9(18) . . . . ?
Cu1 N11' C12' C11' 6(2) . . . . ?
N2' C11' C12' N11' 25(2) . . . . ?
N2' C11' C12' C13' -153.0(15) . . . . ?
N11' C12' C13' C14' 0(3) . . . . ?
C11' C12' C13' C14' 177.9(15) . . . . ?
C12' C13' C14' C15' -1(2) . . . . ?
C13' C14' C15' C16' -175.5(14) . . . . ?
C13' C14' C15' C19' 3(2) . . . . ?
C14' C15' C16' C17' 175.2(13) . . . . ?
C19' C15' C16' C17' -3(2) . . . . ?
C15' C16' C17' C18' 3(2) . . . . ?
C19' N12' C18' O1' 175(2) . . . . ?
Pt1 N12' C18' O1' -21(2) . . . . ?
C19' N12' C18' C17' 2(3) . . . . ?
Pt1 N12' C18' C17' 166.1(14) . . . . ?
P1' O1' C18' N12' 0(2) . . . . ?
P1' O1' C18' C17' 173.6(12) . . . . ?
C16' C17' C18' N12' -2(2) . . . . ?
C16' C17' C18' O1' -176.0(13) . . . . ?
C18' N12' C19' N11' -175(2) . . . . ?
Pt1 N12' C19' N11' 23(3) . . . . ?
C18' N12' C19' C15' -2(3) . . . . ?
Pt1 N12' C19' C15' -163.3(17) . . . . ?
C12' N11' C19' N12' 174(2) . . . . ?
Cu1 N11' C19' N12' -11(3) . . . . ?
C12' N11' C19' C15' 1(3) . . . . ?
Cu1 N11' C19' C15' 175.6(18) . . . . ?
C14' C15' C19' N12' -175.9(19) . . . . ?
C16' C15' C19' N12' 3(3) . . . . ?
C14' C15' C19' N11' -3(3) . . . . ?
C16' C15' C19' N11' 175.6(19) . . . . ?
C12' C11' N2' C21' -171.9(12) . . . . ?
C12' C11' N2' C31' 65.5(15) . . . . ?
C12' C11' N2' Cu1 -44.1(13) . . . . ?
C21' N2' C31' C32 83.5(15) . . . . ?
C11' N2' C31' C32 -154.6(12) . . . . ?
Cu1 N2' C31' C32 -42.7(14) . . . . ?
N3 C32 C31' N2' 41.9(15) . . . . ?
C33 C32 C31' N2' -150.7(9) . . . . ?
O1' P1' C51' C52' 40.7(12) . . . . ?
C41 P1' C51' C52' -61.9(12) . . . . ?
Pt1 P1' C51' C52' 147.3(9) . . . . ?
O1' P1' C51' C53' -78.1(11) . . . . ?
C41 P1' C51' C53' 179.4(9) . . . . ?
Pt1 P1' C51' C53' 28.5(12) . . . . ?
O1' P1' C51' C54' 162.9(10) . . . . ?
C41 P1' C51' C54' 60.3(11) . . . . ?
Pt1 P1' C51' C54' -90.5(9) . . . . ?
Cu1 C1 C2 C3 -176.0(17) . . . . ?
C1 C2 C3 C8 -174.4(16) . . . . ?
Cu1 C2 C3 C8 10.4(7) . . . . ?
C1 C2 C3 C4 5(2) . . . . ?
Cu1 C2 C3 C4 -170.4(4) . . . . ?
C8 C3 C4 C5 -1.4(8) . . . . ?
C2 C3 C4 C5 179.4(5) . . . . ?
C3 C4 C5 C6 1.3(9) . . . . ?
C9 O2 C6 C7 0.4(10) . . . . ?
C9 O2 C6 C5 -179.2(6) . . . . ?
C4 C5 C6 O2 178.7(6) . . . . ?
C4 C5 C6 C7 -0.8(9) . . . . ?
O2 C6 C7 C8 -179.1(5) . . . . ?
C5 C6 C7 C8 0.4(9) . . . . ?
C4 C3 C8 C7 1.0(7) . . . . ?
C2 C3 C8 C7 -179.8(5) . . . . ?
C6 C7 C8 C3 -0.5(8) . . . . ?
N3 C32 C33 C34 0.0(8) . . . . ?
C31 C32 C33 C34 176.1(9) . . . . ?
C31' C32 C33 C34 -166.3(10) . . . . ?
C32 C33 C34 C35 0.2(8) . . . . ?
C33 C34 C35 C36 -0.1(8) . . . . ?
C32 N3 C36 C35 0.3(8) . . . . ?
Cu1 N3 C36 C35 -175.9(4) . . . . ?
C34 C35 C36 N3 -0.1(8) . . . . ?
C14S O1S C11S C12S -36.9(19) . . . . ?
O1S C11S C12S C13S 27(2) . . . . ?
C11S C12S C13S C14S -7.4(17) . . . . ?
C11S O1S C14S C13S 29.9(14) . . . . ?
C12S C13S C14S O1S -13.9(13) . . . . ?
C24S O2S C21S C22S 37(6) . . . . ?
O2S C21S C22S C23S -34(7) . . . . ?
C21S C22S C23S C24S 19(7) . . . . ?
C21S O2S C24S C23S -22(6) . . . . ?
C22S C23S C24S O2S 2(6) . . . . ?
C34S O3S C31S C32S 16(2) . . . . ?
O3S C31S C32S C33S 2(3) . . . . ?
C31S C32S C33S C34S -18(3) . . . . ?
C31S O3S C34S C33S -28(2) . . . . ?
C32S C33S C34S O3S 28(3) . . . . ?
C44S O4S C41S C42S -41(2) . . . . ?
O4S C41S C42S C43S 45(2) . . . . ?
C41S C42S C43S C44S -30(2) . . . . ?
C41S O4S C44S C43S 21(3) . . . . ?
C42S C43S C44S O4S 6(3) . . . . ?
C54S O5S C51S C52S -9(5) . . . . ?
O5S C51S C52S C53S 30(4) . . . . ?
C51S C52S C53S C54S -37(3) . . . . ?
C51S O5S C54S C53S -15(5) . . . . ?
C52S C53S C54S O5S 33(4) . . . . ?
