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#$Date: 2023-06-29 12:04:38 +0300 (Thu, 29 Jun 2023) $
#$Revision: 284561 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/92/1569293.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_1569293
loop_
_publ_author_name
'Bobylev, Eduard O.'
'Knol, Renzo A.'
'Mathew, Simon'
'Poole, David A.'
'Kotsogianni, Ioli'
'Martin, Nathaniel I.'
'de Bruin, Bas'
'Kros, Alexander'
'Reek, Joost N. H.'
_publ_section_title
;
 In vivo biodistribution of kinetically stable Pt2L4 nanospheres that show
 anti-cancer activity
;
_journal_issue                   25
_journal_name_full               'Chemical Science'
_journal_page_first              6943
_journal_page_last               6952
_journal_paper_doi               10.1039/D3SC01086D
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety
'C204 H192 N20 O12 Pt2 4+, 4(B F4 1-), 5(C4 H10 O), 5(C2 H3 N)'
_chemical_formula_sum            'C234 H232 B4 F16 N25 O17 Pt2'
_chemical_formula_weight         4403.85
_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     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2dd386
_audit_creation_method
;FinalCif V113 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2022-10-28 deposited with the CCDC.	2023-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                114.660(4)
_cell_angle_beta                 97.896(4)
_cell_angle_gamma                108.962(3)
_cell_formula_units_Z            1
_cell_length_a                   17.6863(14)
_cell_length_b                   18.9328(15)
_cell_length_c                   20.2709(17)
_cell_measurement_reflns_used    9106
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.986
_cell_measurement_theta_min      2.5025
_cell_volume                     5531.9(8)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_data_reduction        'SAINT V8.40B'
_computing_molecular_graphics    'ShelXle (Hübschle 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'TRIUMPH graphite monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1881
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            335633
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.305
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           20.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       block
_exptl_crystal_F_000             2267
_exptl_crystal_recrystallization_method
'Vapor diffusion of diethyl ether into an acetonitrile solution of cage at roomtemperature'
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.271
_refine_diff_density_min         -1.921
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         19472
_refine_ls_number_restraints     1017
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.2012
_refine_ls_R_factor_gt           0.1262
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0761P)²+88.7186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2622
_refine_ls_wR_factor_ref         0.3166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11573
_reflns_number_total             19472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01086d2.cif
_cod_data_source_block           20210408_sm_100k_eob_pt2rhod4q_a_sq
_cod_database_code               1569293
_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   0.766
_shelx_estimated_absorpt_t_max   0.834
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 700'
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 -0.15845(4) 0.17931(4) -0.10652(4) 0.0640(2) Uani 1 1 d . . . . .
N2 N -0.1779(5) 0.2186(5) -0.0035(5) 0.0269(16) Uani 1 1 d . . . . .
C3 C -0.2415(8) 0.2422(9) 0.0080(7) 0.050(3) Uani 1 1 d . . . . .
H3 H -0.274470 0.244131 -0.031799 0.060 Uiso 1 1 calc R U . . .
C4 C -0.2596(10) 0.2632(10) 0.0748(8) 0.068(4) Uani 1 1 d . . . . .
H4 H -0.306493 0.276638 0.079839 0.082 Uiso 1 1 calc R U . . .
C5 C -0.2109(9) 0.2652(9) 0.1355(8) 0.055(3) Uani 1 1 d . . . . .
H5 H -0.219933 0.285011 0.183902 0.066 Uiso 1 1 calc R U . . .
C6 C -0.1470(8) 0.2366(8) 0.1226(7) 0.048(3) Uani 1 1 d . . . . .
C7 C -0.1328(7) 0.2141(7) 0.0532(6) 0.040(2) Uani 1 1 d . . . . .
H7 H -0.089883 0.194782 0.044729 0.048 Uiso 1 1 calc R U . . .
C8 C -0.0967(10) 0.2344(10) 0.1818(8) 0.065(4) Uani 1 1 d . . . . .
C9 C -0.0592(10) 0.2330(11) 0.2350(9) 0.071(4) Uani 1 1 d . . . . .
C10 C -0.0142(11) 0.2311(12) 0.2989(9) 0.074(4) Uani 1 1 d . . . . .
C11 C 0.0141(10) 0.3029(12) 0.3701(8) 0.074(4) Uani 1 1 d . . . . .
H11 H 0.003037 0.350678 0.376093 0.089 Uiso 1 1 calc R U . . .
C12 C 0.0592(11) 0.3043(12) 0.4331(9) 0.081(4) Uani 1 1 d . . . . .
C13 C 0.0737(13) 0.2350(13) 0.4244(9) 0.093(5) Uani 1 1 d . . . . .
H13 H 0.103839 0.236473 0.467923 0.112 Uiso 1 1 calc R U . . .
C14 C 0.0455(12) 0.1627(12) 0.3536(9) 0.083(4) Uani 1 1 d . . . . .
C15 C 0.0011(11) 0.1581(12) 0.2886(9) 0.076(4) Uani 1 1 d . . . . .
H15 H -0.018221 0.108624 0.239614 0.092 Uiso 1 1 calc R U . . .
C16 C 0.0647(12) 0.0909(13) 0.3400(9) 0.085(5) Uani 1 1 d . . . . .
C17 C 0.0844(11) 0.0345(12) 0.3282(9) 0.075(4) Uani 1 1 d . . . . .
C18 C 0.1096(9) -0.0361(10) 0.3064(8) 0.061(3) Uani 1 1 d . . . . .
C19 C 0.1302(9) -0.0644(10) 0.3565(8) 0.064(3) Uani 1 1 d . . . . .
H19 H 0.124788 -0.041248 0.406201 0.077 Uiso 1 1 calc R U . . .
C20 C 0.1590(8) -0.1276(9) 0.3311(7) 0.055(3) Uani 1 1 d . . . . .
H20 H 0.175499 -0.147006 0.364551 0.066 Uiso 1 1 calc R U . . .
C21 C 0.1638(8) -0.1620(8) 0.2598(7) 0.048(3) Uani 1 1 d . . . . .
H21 H 0.184073 -0.205240 0.243946 0.057 Uiso 1 1 calc R U . . .
N22 N 0.1407(5) -0.1369(6) 0.2098(5) 0.0326(18) Uani 1 1 d . . . . .
C23 C 0.1135(8) -0.0739(9) 0.2347(7) 0.054(3) Uani 1 1 d . . . . .
H23 H 0.096588 -0.055779 0.200347 0.064 Uiso 1 1 calc R U . . .
O24 O 0.0934(8) 0.3724(9) 0.5045(6) 0.096(4) Uani 1 1 d . . . . .
C25 C 0.0848(11) 0.4510(11) 0.5166(9) 0.080(4) Uani 1 1 d . . . . .
H25A H 0.025740 0.442770 0.512005 0.096 Uiso 1 1 calc R U . . .
H25B H 0.101536 0.466844 0.478287 0.096 Uiso 1 1 calc R U . . .
C26 C 0.1430(11) 0.5210(13) 0.5972(9) 0.090(4) Uani 1 1 d . . . . .
H26A H 0.201282 0.526432 0.601275 0.109 Uiso 1 1 calc R U . . .
H26B H 0.142856 0.576500 0.606254 0.109 Uiso 1 1 calc R U . . .
N27 N 0.1179(8) 0.5029(9) 0.6550(7) 0.079(3) Uani 1 1 d . . . . .
C28 C 0.1559(13) 0.4562(14) 0.6817(10) 0.104(6) Uani 1 1 d . U . . .
H28A H 0.144507 0.400961 0.637907 0.156 Uiso 1 1 calc R U . . .
H28B H 0.131310 0.446267 0.719183 0.156 Uiso 1 1 calc R U . . .
H28C H 0.216960 0.490560 0.705433 0.156 Uiso 1 1 calc R U . . .
C29 C 0.0524(10) 0.5173(10) 0.6729(9) 0.067(3) Uani 1 1 d . . . . .
O30 O 0.0173(7) 0.5479(7) 0.6424(6) 0.077(3) Uani 1 1 d . . . . .
C31 C 0.0189(9) 0.4980(10) 0.7304(8) 0.064(3) Uani 1 1 d . . . . .
C32 C 0.0721(10) 0.5296(10) 0.8037(8) 0.070(4) Uani 1 1 d . . . . .
H32 H 0.130960 0.561930 0.817043 0.084 Uiso 1 1 calc R U . . .
C33 C 0.0393(12) 0.5139(11) 0.8564(10) 0.082(4) Uani 1 1 d . . . . .
H33 H 0.074894 0.536264 0.906597 0.098 Uiso 1 1 calc R U . . .
C34 C -0.0465(12) 0.4649(13) 0.8351(11) 0.093(5) Uani 1 1 d . . . . .
H34 H -0.068767 0.453654 0.871549 0.112 Uiso 1 1 calc R U . . .
C35 C -0.0999(12) 0.4325(14) 0.7647(11) 0.097(5) Uani 1 1 d . . . . .
H35 H -0.157918 0.396538 0.750764 0.116 Uiso 1 1 calc R U . . .
C36 C -0.0666(10) 0.4536(11) 0.7127(10) 0.078(4) Uani 1 1 d . . . . .
C37 C -0.1259(11) 0.4237(13) 0.6363(11) 0.089(4) Uani 1 1 d . . . . .
C38 C -0.1678(11) 0.4761(15) 0.6322(12) 0.096(4) Uani 1 1 d . . . . .
C39 C -0.1550(12) 0.5548(16) 0.6927(14) 0.109(5) Uani 1 1 d . . . . .
H39 H -0.117894 0.574049 0.741376 0.131 Uiso 1 1 calc R U . . .
C40 C -0.1931(13) 0.6070(18) 0.6867(16) 0.131(6) Uani 1 1 d . . . . .
H40 H -0.185493 0.659105 0.728962 0.157 Uiso 1 1 calc R U . . .
C41 C -0.2481(15) 0.572(2) 0.6052(19) 0.143(7) Uani 1 1 d . U . . .
C42 C -0.2645(15) 0.489(2) 0.5450(18) 0.140(6) Uani 1 1 d . U . . .
H42 H -0.304048 0.463853 0.495954 0.168 Uiso 1 1 calc R U . . .
C43 C -0.2229(14) 0.4498(18) 0.5607(15) 0.119(5) Uani 1 1 d . . . . .
O44 O -0.2329(9) 0.3769(12) 0.4993(9) 0.121(4) Uani 1 1 d . . . . .
C45 C -0.1924(13) 0.3248(15) 0.5013(13) 0.108(5) Uani 1 1 d . . . . .
C46 C -0.2072(15) 0.2587(16) 0.4363(14) 0.127(6) Uani 1 1 d . . . . .
H46 H -0.241620 0.248228 0.389915 0.153 Uiso 1 1 calc R U . . .
C47 C -0.1694(15) 0.2019(16) 0.4371(13) 0.120(6) Uani 1 1 d . . . . .
C48 C -0.1137(14) 0.2230(14) 0.5073(11) 0.116(6) Uani 1 1 d . . . . .
H48 H -0.087103 0.187105 0.508549 0.139 Uiso 1 1 calc R U . . .
C49 C -0.0992(12) 0.2955(13) 0.5727(11) 0.096(4) Uani 1 1 d . . . . .
H49 H -0.062821 0.308677 0.619387 0.115 Uiso 1 1 calc R U . . .
C50 C -0.1375(11) 0.3538(14) 0.5738(12) 0.096(4) Uani 1 1 d . . . . .
N51 N -0.2868(15) 0.6279(18) 0.6054(15) 0.192(8) Uani 1 1 d D . . . .
C52 C -0.3474(19) 0.588(2) 0.5241(17) 0.216(12) Uani 1 1 d D . . . .
H52A H -0.372210 0.524505 0.499757 0.259 Uiso 1 1 calc R U . . .
H52B H -0.393887 0.606138 0.527277 0.259 Uiso 1 1 calc R U . . .
C53 C -0.300(2) 0.616(2) 0.476(2) 0.212(13) Uani 1 1 d D U . . .
H53A H -0.339788 0.594075 0.425786 0.319 Uiso 1 1 calc R U . . .
H53B H -0.257269 0.593853 0.469285 0.319 Uiso 1 1 calc R U . . .
H53C H -0.272687 0.679093 0.501835 0.319 Uiso 1 1 calc R U . . .
C54 C -0.247(2) 0.728(2) 0.651(2) 0.214(12) Uani 1 1 d D . . . .
H54A H -0.185112 0.752900 0.674224 0.257 Uiso 1 1 calc R U . . .
H54B H -0.260753 0.752291 0.618527 0.257 Uiso 1 1 calc R U . . .
C55 C -0.293(3) 0.737(3) 0.709(2) 0.29(2) Uani 1 1 d D . . . .
H55A H -0.273981 0.797648 0.745075 0.430 Uiso 1 1 calc R U . . .
H55B H -0.280699 0.707552 0.736136 0.430 Uiso 1 1 calc R U . . .
H55C H -0.353598 0.710664 0.682621 0.430 Uiso 1 1 calc R U . . .
N56 N -0.1829(13) 0.1260(13) 0.3719(11) 0.145(6) Uani 1 1 d D . . . .
C57 C -0.1519(18) 0.0587(17) 0.3728(16) 0.158(8) Uani 1 1 d D . . . .
H57A H -0.149658 0.023318 0.321509 0.189 Uiso 1 1 calc R U . . .
H57B H -0.094495 0.088021 0.409951 0.189 Uiso 1 1 calc R U . . .
C58 C -0.2128(18) 0.0018(18) 0.3956(18) 0.169(11) Uani 1 1 d D . . . .
H58A H -0.224902 0.037757 0.440160 0.253 Uiso 1 1 calc R U . . .
H58B H -0.187208 -0.031531 0.408432 0.253 Uiso 1 1 calc R U . . .
H58C H -0.265347 -0.037425 0.352789 0.253 Uiso 1 1 calc R U . . .
C59 C -0.2368(15) 0.1097(19) 0.2967(13) 0.165(10) Uani 1 1 d D . . . .
H59A H -0.223681 0.164484 0.296296 0.198 Uiso 1 1 calc R U . . .
H59B H -0.224909 0.070969 0.252823 0.198 Uiso 1 1 calc R U . . .
C60 C -0.3294(16) 0.069(2) 0.2901(18) 0.219(17) Uani 1 1 d D . . . .
H60A H -0.364762 0.067579 0.247718 0.329 Uiso 1 1 calc R U . . .
H60B H -0.338345 0.102032 0.337953 0.329 Uiso 1 1 calc R U . . .
H60C H -0.344654 0.009754 0.280483 0.329 Uiso 1 1 calc R U . . .
N61 N -0.0404(5) 0.2753(5) -0.0569(4) 0.0253(16) Uani 1 1 d . . . . .
C62 C -0.0271(6) 0.3511(6) -0.0515(6) 0.034(2) Uani 1 1 d . . . . .
H62 H -0.073641 0.359757 -0.070279 0.041 Uiso 1 1 calc R U . . .
C63 C 0.0511(7) 0.4162(7) -0.0200(7) 0.044(3) Uani 1 1 d . . . . .
H63 H 0.058560 0.470048 -0.015848 0.053 Uiso 1 1 calc R U . . .
C64 C 0.1195(7) 0.4047(7) 0.0059(7) 0.039(2) Uani 1 1 d . . . . .
H64 H 0.174357 0.450499 0.029001 0.047 Uiso 1 1 calc R U . . .
C65 C 0.1072(7) 0.3256(7) -0.0022(8) 0.047(3) Uani 1 1 d . . . . .
C66 C 0.0262(7) 0.2620(7) -0.0342(7) 0.043(3) Uani 1 1 d . . . . .
H66 H 0.017218 0.206941 -0.040548 0.052 Uiso 1 1 calc R U . . .
C67 C 0.1771(8) 0.3075(9) 0.0187(9) 0.066(4) Uani 1 1 d . . . . .
C68 C 0.2366(8) 0.2968(9) 0.0378(9) 0.066(4) Uani 1 1 d . . . . .
C69 C 0.3128(8) 0.2899(8) 0.0626(9) 0.061(3) Uani 1 1 d . . . . .
C70 C 0.3864(8) 0.3354(8) 0.0534(9) 0.064(4) Uani 1 1 d . . . . .
H70 H 0.386490 0.372266 0.032769 0.077 Uiso 1 1 calc R U . . .
C71 C 0.4588(8) 0.3267(9) 0.0742(9) 0.064(4) Uani 1 1 d . . . . .
C72 C 0.4609(9) 0.2785(9) 0.1102(10) 0.069(4) Uani 1 1 d . . . . .
H72 H 0.512316 0.276707 0.128322 0.083 Uiso 1 1 calc R U . . .
C73 C 0.3880(8) 0.2331(9) 0.1197(10) 0.067(4) Uani 1 1 d . . . . .
C74 C 0.3124(8) 0.2378(9) 0.0949(9) 0.065(4) Uani 1 1 d . . . . .
H74 H 0.261866 0.205932 0.100077 0.078 Uiso 1 1 calc R U . . .
C75 C 0.3867(8) 0.1756(9) 0.1484(9) 0.064(4) Uani 1 1 d . . . . .
C76 C 0.3827(8) 0.1235(9) 0.1676(9) 0.061(4) Uani 1 1 d . . . . .
C77 C 0.3702(7) 0.0538(7) 0.1822(8) 0.048(3) Uani 1 1 d . . . . .
C78 C 0.4350(8) 0.0495(8) 0.2262(8) 0.060(4) Uani 1 1 d . . . . .
H78 H 0.490337 0.094560 0.249350 0.072 Uiso 1 1 calc R U . . .
C79 C 0.4164(9) -0.0216(9) 0.2350(10) 0.078(5) Uani 1 1 d . . . . .
H79 H 0.458415 -0.025299 0.266281 0.093 Uiso 1 1 calc R U . . .
C80 C 0.3376(8) -0.0868(8) 0.1987(8) 0.055(3) Uani 1 1 d . . . . .
H80 H 0.326567 -0.136814 0.203296 0.066 Uiso 1 1 calc R U . . .
N81 N 0.2754(5) -0.0834(5) 0.1571(5) 0.0292(18) Uani 1 1 d . . . . .
C82 C 0.2908(7) -0.0140(7) 0.1494(7) 0.041(3) Uani 1 1 d . . . . .
H82 H 0.246137 -0.010893 0.120484 0.049 Uiso 1 1 calc R U . . .
O83 O 0.5325(6) 0.3664(7) 0.0651(7) 0.079(3) Uani 1 1 d . . . . .
C84 C 0.5328(8) 0.4107(9) 0.0226(9) 0.063(3) Uani 1 1 d . . . . .
H84A H 0.528722 0.465080 0.053343 0.076 Uiso 1 1 calc R U . . .
H84B H 0.484070 0.374852 -0.025020 0.076 Uiso 1 1 calc R U . . .
C85 C 0.6131(9) 0.4288(10) 0.0037(9) 0.068(3) Uani 1 1 d . . . . .
H85A H 0.621210 0.375355 -0.018921 0.082 Uiso 1 1 calc R U . . .
H85B H 0.609107 0.447539 -0.035002 0.082 Uiso 1 1 calc R U . . .
N86 N 0.6857(7) 0.4950(8) 0.0710(7) 0.063(3) Uani 1 1 d . . . . .
C87 C 0.7255(10) 0.4635(12) 0.1160(10) 0.084(5) Uani 1 1 d . . . . .
H87A H 0.681456 0.417966 0.118275 0.125 Uiso 1 1 calc R U . . .
H87B H 0.758567 0.511090 0.167969 0.125 Uiso 1 1 calc R U . . .
H87C H 0.762602 0.440888 0.091163 0.125 Uiso 1 1 calc R U . . .
C88 C 0.7067(8) 0.5769(10) 0.0911(8) 0.058(3) Uani 1 1 d . . . . .
O89 O 0.6639(6) 0.5957(6) 0.0539(6) 0.065(2) Uani 1 1 d . . . . .
C90 C 0.7811(9) 0.6439(11) 0.1568(9) 0.068(3) Uani 1 1 d . . . . .
C91 C 0.7738(10) 0.7168(12) 0.2081(10) 0.088(4) Uani 1 1 d . . . . .
C92 C 0.8412(11) 0.7842(14) 0.2714(12) 0.117(6) Uani 1 1 d . U . . .
H92 H 0.835049 0.832765 0.306375 0.140 Uiso 1 1 calc R U . . .
C93 C 0.9189(13) 0.7787(17) 0.2827(15) 0.149(10) Uani 1 1 d . . . . .
H93 H 0.965879 0.823351 0.326136 0.179 Uiso 1 1 calc R U . . .
C94 C 0.9265(11) 0.7090(15) 0.2309(12) 0.106(6) Uani 1 1 d . . . . .
H94 H 0.979693 0.706679 0.237614 0.128 Uiso 1 1 calc R U . . .
C95 C 0.8591(9) 0.6424(12) 0.1697(10) 0.079(4) Uani 1 1 d . . . . .
H95 H 0.866013 0.594126 0.135207 0.095 Uiso 1 1 calc R U . . .
C96 C 0.6890(10) 0.7208(11) 0.1985(10) 0.082(4) Uani 1 1 d . . . . .
C97 C 0.6759(10) 0.7754(11) 0.1740(10) 0.083(4) Uani 1 1 d . . . . .
C98 C 0.7359(12) 0.8298(11) 0.1541(12) 0.096(5) Uani 1 1 d . . . . .
H98 H 0.791392 0.833136 0.161668 0.116 Uiso 1 1 calc R U . . .
C99 C 0.7149(11) 0.8755(12) 0.1254(12) 0.099(5) Uani 1 1 d . . . . .
H99 H 0.755371 0.909491 0.111929 0.119 Uiso 1 1 calc R U . . .
C100 C 0.6344(12) 0.8741(13) 0.1149(12) 0.101(5) Uani 1 1 d . . . . .
C101 C 0.5737(11) 0.8262(12) 0.1349(11) 0.095(5) Uani 1 1 d . . . . .
H101 H 0.519505 0.826336 0.129322 0.114 Uiso 1 1 calc R U . . .
C102 C 0.5957(11) 0.7794(10) 0.1626(11) 0.085(4) Uani 1 1 d . . . . .
O103 O 0.5312(7) 0.7256(7) 0.1740(7) 0.087(3) Uani 1 1 d . . . . .
C104 C 0.5443(10) 0.6724(11) 0.1991(10) 0.081(4) Uani 1 1 d . . . . .
C105 C 0.4762(10) 0.6212(11) 0.2071(10) 0.083(4) Uani 1 1 d . . . . .
H105 H 0.423154 0.622954 0.195538 0.100 Uiso 1 1 calc R U . . .
C106 C 0.4863(11) 0.5659(13) 0.2327(11) 0.093(5) Uani 1 1 d . . . . .
C107 C 0.5654(11) 0.5628(14) 0.2490(11) 0.097(5) Uani 1 1 d . . . . .
H107 H 0.572307 0.525607 0.267047 0.117 Uiso 1 1 calc R U . . .
C108 C 0.6298(11) 0.6129(13) 0.2386(10) 0.091(5) Uani 1 1 d . . . . .
H108 H 0.682389 0.610131 0.249545 0.109 Uiso 1 1 calc R U . . .
C109 C 0.6244(10) 0.6693(12) 0.2124(10) 0.084(4) Uani 1 1 d . . . . .
N110 N 0.6145(12) 0.9248(13) 0.0885(13) 0.139(6) Uani 1 1 d D . . . .
C111 C 0.5353(13) 0.9361(17) 0.0868(16) 0.145(9) Uani 1 1 d D . . . .
H11A H 0.519154 0.934123 0.131062 0.174 Uiso 1 1 calc R U . . .
H11B H 0.547226 0.994262 0.094293 0.174 Uiso 1 1 calc R U . . .
C112 C 0.4691(17) 0.880(2) 0.0242(17) 0.189(12) Uani 1 1 d D . . . .
H11C H 0.486234 0.873313 -0.021269 0.284 Uiso 1 1 calc R U . . .
H11D H 0.425107 0.900975 0.025048 0.284 Uiso 1 1 calc R U . . .
H11E H 0.447091 0.824485 0.022549 0.284 Uiso 1 1 calc R U . . .
C113 C 0.6656(17) 0.9588(16) 0.0469(16) 0.158(8) Uani 1 1 d D . . . .
H11F H 0.696418 0.923589 0.026567 0.190 Uiso 1 1 calc R U . . .
H11G H 0.627247 0.953406 0.002837 0.190 Uiso 1 1 calc R U . . .
C114 C 0.720(2) 1.0397(17) 0.0908(18) 0.195(12) Uani 1 1 d D U . . .
H11H H 0.749397 1.048057 0.140009 0.293 Uiso 1 1 calc R U . . .
H11I H 0.690225 1.076601 0.099562 0.293 Uiso 1 1 calc R U . . .
H11J H 0.761290 1.054755 0.065659 0.293 Uiso 1 1 calc R U . . .
N115 N 0.4202(9) 0.5176(11) 0.2439(10) 0.107(4) Uani 1 1 d D U . . .
C116 C 0.3340(12) 0.5125(17) 0.2250(16) 0.132(8) Uani 1 1 d D U . . .
H11K H 0.319640 0.513356 0.176440 0.159 Uiso 1 1 calc R U . . .
H11L H 0.292380 0.458595 0.218904 0.159 Uiso 1 1 calc R U . . .
C117 C 0.3327(17) 0.5798(18) 0.2821(17) 0.167(10) Uani 1 1 d D . . . .
H11M H 0.379585 0.632326 0.292558 0.250 Uiso 1 1 calc R U . . .
H11N H 0.338336 0.573742 0.327988 0.250 Uiso 1 1 calc R U . . .
H11O H 0.279226 0.583169 0.267902 0.250 Uiso 1 1 calc R U . . .
C118 C 0.4208(12) 0.4543(14) 0.2665(11) 0.120(7) Uani 1 1 d D . . . .
H11P H 0.364426 0.430816 0.271492 0.144 Uiso 1 1 calc R U . . .
H11Q H 0.422584 0.407101 0.221346 0.144 Uiso 1 1 calc R U . . .
C119 C 0.4722(7) 0.4648(7) 0.3236(6) 0.039(2) Uani 1 1 d D U . . .
H11R H 0.528201 0.477741 0.317211 0.058 Uiso 1 1 calc R U . . .
H11S H 0.453020 0.412274 0.327293 0.058 Uiso 1 1 calc R U . . .
H11T H 0.475249 0.512595 0.370419 0.058 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d3sc01086d 2023
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
N81 Pt1 N22 88.3(3) 2 2 ?
N81 Pt1 N61 179.3(4) 2 . ?
N22 Pt1 N61 91.0(3) 2 . ?
N81 Pt1 N2 90.5(3) 2 . ?
N22 Pt1 N2 178.5(3) 2 . ?
N61 Pt1 N2 90.2(3) . . ?
C3 N2 C7 118.3(9) . . ?
C3 N2 Pt1 120.7(7) . . ?
C7 N2 Pt1 120.7(7) . . ?
N2 C3 C4 121.9(11) . . ?
N2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 121.0(13) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 117.1(12) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 H5 121.4 . . ?
C7 C6 C5 119.1(11) . . ?
C7 C6 C8 120.9(12) . . ?
C5 C6 C8 119.9(12) . . ?
N2 C7 C6 122.2(11) . . ?
N2 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C9 C8 C6 174.4(16) . . ?
C8 C9 C10 180(2) . . ?
C11 C10 C15 121.4(14) . . ?
C11 C10 C9 117.3(15) . . ?
C15 C10 C9 121.3(15) . . ?
C10 C11 C12 119.1(15) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
O24 C12 C13 115.5(14) . . ?
O24 C12 C11 124.2(15) . . ?
C13 C12 C11 120.3(16) . . ?
C12 C13 C14 121.2(15) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 121.1(16) . . ?
C13 C14 C16 123.6(15) . . ?
C15 C14 C16 115.2(15) . . ?
C14 C15 C10 117.0(15) . . ?
C14 C15 H15 121.5 . . ?
C10 C15 H15 121.5 . . ?
C17 C16 C14 176(2) . . ?
C16 C17 C18 174.3(16) . . ?
C23 C18 C19 119.7(13) . . ?
C23 C18 C17 117.7(12) . . ?
C19 C18 C17 122.6(13) . . ?
C20 C19 C18 117.4(13) . . ?
C20 C19 H19 121.3 . . ?
C18 C19 H19 121.3 . . ?
C21 C20 C19 120.9(12) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 N22 121.9(12) . . ?
C20 C21 H21 119.1 . . ?
N22 C21 H21 119.1 . . ?
C21 N22 C23 117.5(10) . . ?
C21 N22 Pt1 122.2(8) . 2 ?
C23 N22 Pt1 119.9(7) . 2 ?
C18 C23 N22 122.6(11) . . ?
C18 C23 H23 118.7 . . ?
N22 C23 H23 118.7 . . ?
C12 O24 C25 118.2(12) . . ?
O24 C25 C26 106.5(13) . . ?
O24 C25 H25A 110.4 . . ?
C26 C25 H25A 110.4 . . ?
O24 C25 H25B 110.4 . . ?
C26 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
N27 C26 C25 112.2(16) . . ?
N27 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
N27 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C29 N27 C26 117.4(14) . . ?
C29 N27 C28 123.3(14) . . ?
C26 N27 C28 118.4(13) . . ?
N27 C28 H28A 109.5 . . ?
N27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O30 C29 N27 120.6(15) . . ?
O30 C29 C31 117.5(13) . . ?
N27 C29 C31 122.0(14) . . ?
C36 C31 C32 119.2(15) . . ?
C36 C31 C29 119.3(14) . . ?
C32 C31 C29 121.3(14) . . ?
C33 C32 C31 120.2(16) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 118.9(17) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C35 C34 C33 122.8(18) . . ?
C35 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C34 C35 C36 117.9(18) . . ?
C34 C35 H35 121.1 . . ?
C36 C35 H35 121.1 . . ?
C31 C36 C35 120.7(16) . . ?
C31 C36 C37 120.5(15) . . ?
C35 C36 C37 118.8(15) . . ?
C50 C37 C38 120.3(19) . . ?
C50 C37 C36 122.1(19) . . ?
C38 C37 C36 117.5(19) . . ?
C39 C38 C43 116(2) . . ?
C39 C38 C37 125.3(19) . . ?
C43 C38 C37 118(2) . . ?
C38 C39 C40 125(2) . . ?
C38 C39 H39 117.7 . . ?
C40 C39 H39 117.7 . . ?
C39 C40 C41 113(3) . . ?
C39 C40 H40 123.4 . . ?
C41 C40 H40 123.4 . . ?
C42 C41 N51 129(3) . . ?
C42 C41 C40 121(2) . . ?
N51 C41 C40 109(3) . . ?
C43 C42 C41 117(3) . . ?
C43 C42 H42 121.6 . . ?
C41 C42 H42 121.6 . . ?
C42 C43 O44 114(3) . . ?
C42 C43 C38 128(3) . . ?
O44 C43 C38 118(2) . . ?
C43 O44 C45 124.8(18) . . ?
C46 C45 O44 116(2) . . ?
C46 C45 C50 128(3) . . ?
O44 C45 C50 115(2) . . ?
C45 C46 C47 118(2) . . ?
C45 C46 H46 121.2 . . ?
C47 C46 H46 121.2 . . ?
N56 C47 C48 117(2) . . ?
N56 C47 C46 124(2) . . ?
C48 C47 C46 119(2) . . ?
C49 C48 C47 119(2) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C48 C49 C50 123(2) . . ?
C48 C49 H49 118.7 . . ?
C50 C49 H49 118.7 . . ?
C37 C50 C45 123(2) . . ?
C37 C50 C49 124.1(19) . . ?
C45 C50 C49 113(2) . . ?
C41 N51 C52 108(2) . . ?
C41 N51 C54 128(3) . . ?
C52 N51 C54 114(3) . . ?
C53 C52 N51 110(3) . . ?
C53 C52 H52A 109.7 . . ?
N51 C52 H52A 109.7 . . ?
C53 C52 H52B 109.7 . . ?
N51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 N51 97(3) . . ?
C55 C54 H54A 112.4 . . ?
N51 C54 H54A 112.4 . . ?
C55 C54 H54B 112.4 . . ?
N51 C54 H54B 112.4 . . ?
H54A C54 H54B 109.9 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C47 N56 C59 115(2) . . ?
C47 N56 C57 125(2) . . ?
C59 N56 C57 120(2) . . ?
C58 C57 N56 109(2) . . ?
C58 C57 H57A 109.9 . . ?
N56 C57 H57A 109.9 . . ?
C58 C57 H57B 109.9 . . ?
N56 C57 H57B 109.9 . . ?
H57A C57 H57B 108.3 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 N56 108(2) . . ?
C60 C59 H59A 110.1 . . ?
N56 C59 H59A 110.1 . . ?
C60 C59 H59B 110.1 . . ?
N56 C59 H59B 110.1 . . ?
H59A C59 H59B 108.4 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 N61 C66 118.8(9) . . ?
C62 N61 Pt1 120.0(7) . . ?
C66 N61 Pt1 121.0(7) . . ?
N61 C62 C63 121.7(10) . . ?
N61 C62 H62 119.2 . . ?
C63 C62 H62 119.2 . . ?
C62 C63 C64 120.3(10) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C63 C64 C65 118.7(10) . . ?
C63 C64 H64 120.6 . . ?
C65 C64 H64 120.6 . . ?
C64 C65 C66 118.4(10) . . ?
C64 C65 C67 121.4(11) . . ?
C66 C65 C67 120.1(11) . . ?
N61 C66 C65 122.0(10) . . ?
N61 C66 H66 119.0 . . ?
C65 C66 H66 119.0 . . ?
C68 C67 C65 176.9(16) . . ?
C67 C68 C69 176.0(14) . . ?
C74 C69 C70 120.8(12) . . ?
C74 C69 C68 120.0(12) . . ?
C70 C69 C68 119.2(12) . . ?
C71 C70 C69 119.6(13) . . ?
C71 C70 H70 120.2 . . ?
C69 C70 H70 120.2 . . ?
O83 C71 C70 123.7(12) . . ?
O83 C71 C72 115.8(12) . . ?
C70 C71 C72 120.4(13) . . ?
C73 C72 C71 120.1(13) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C72 C73 C74 119.9(13) . . ?
C72 C73 C75 120.8(12) . . ?
C74 C73 C75 119.1(12) . . ?
C69 C74 C73 119.0(13) . . ?
C69 C74 H74 120.5 . . ?
C73 C74 H74 120.5 . . ?
C76 C75 C73 175.9(18) . . ?
C75 C76 C77 173.2(16) . . ?
C82 C77 C78 118.6(11) . . ?
C82 C77 C76 118.4(11) . . ?
C78 C77 C76 122.9(11) . . ?
C79 C78 C77 118.0(11) . . ?
C79 C78 H78 121.0 . . ?
C77 C78 H78 121.0 . . ?
C80 C79 C78 119.9(12) . . ?
C80 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
N81 C80 C79 122.6(11) . . ?
N81 C80 H80 118.7 . . ?
C79 C80 H80 118.7 . . ?
C80 N81 C82 118.9(10) . . ?
C80 N81 Pt1 121.8(7) . 2 ?
C82 N81 Pt1 119.3(7) . 2 ?
N81 C82 C77 121.9(10) . . ?
N81 C82 H82 119.0 . . ?
C77 C82 H82 119.0 . . ?
C71 O83 C84 118.5(10) . . ?
O83 C84 C85 108.1(11) . . ?
O83 C84 H84A 110.1 . . ?
C85 C84 H84A 110.1 . . ?
O83 C84 H84B 110.1 . . ?
C85 C84 H84B 110.1 . . ?
H84A C84 H84B 108.4 . . ?
N86 C85 C84 112.1(13) . . ?
N86 C85 H85A 109.2 . . ?
C84 C85 H85A 109.2 . . ?
N86 C85 H85B 109.2 . . ?
C84 C85 H85B 109.2 . . ?
H85A C85 H85B 107.9 . . ?
C88 N86 C85 119.0(11) . . ?
C88 N86 C87 125.3(13) . . ?
C85 N86 C87 115.4(12) . . ?
N86 C87 H87A 109.5 . . ?
N86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
N86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O89 C88 N86 119.7(13) . . ?
O89 C88 C90 120.5(14) . . ?
N86 C88 C90 119.7(13) . . ?
C95 C90 C91 117.7(15) . . ?
C95 C90 C88 124.7(16) . . ?
C91 C90 C88 117.6(14) . . ?
C92 C91 C90 121.7(17) . . ?
C92 C91 C96 118.2(17) . . ?
C90 C91 C96 120.0(14) . . ?
C91 C92 C93 118(2) . . ?
C91 C92 H92 120.8 . . ?
C93 C92 H92 120.8 . . ?
C94 C93 C92 120(2) . . ?
C94 C93 H93 120.2 . . ?
C92 C93 H93 120.2 . . ?
C93 C94 C95 121.3(19) . . ?
C93 C94 H94 119.4 . . ?
C95 C94 H94 119.4 . . ?
C94 C95 C90 121.3(19) . . ?
C94 C95 H95 119.3 . . ?
C90 C95 H95 119.3 . . ?
C97 C96 C109 120.0(16) . . ?
C97 C96 C91 119.1(16) . . ?
C109 C96 C91 120.9(18) . . ?
C96 C97 C102 120.6(16) . . ?
C96 C97 C98 126.2(17) . . ?
C102 C97 C98 113.1(18) . . ?
C99 C98 C97 121.6(18) . . ?
C99 C98 H98 119.2 . . ?
C97 C98 H98 119.2 . . ?
C98 C99 C100 121.2(18) . . ?
C98 C99 H99 119.4 . . ?
C100 C99 H99 119.4 . . ?
N110 C100 C101 117.8(18) . . ?
N110 C100 C99 120.8(18) . . ?
C101 C100 C99 121(2) . . ?
C102 C101 C100 116.5(18) . . ?
C102 C101 H101 121.7 . . ?
C100 C101 H101 121.7 . . ?
C101 C102 O103 114.9(16) . . ?
C101 C102 C97 126.2(17) . . ?
O103 C102 C97 118.6(17) . . ?
C104 O103 C102 120.8(14) . . ?
C105 C104 O103 115.9(15) . . ?
C105 C104 C109 123.0(19) . . ?
O103 C104 C109 121.1(15) . . ?
C104 C105 C106 118.2(17) . . ?
C104 C105 H105 120.9 . . ?
C106 C105 H105 120.9 . . ?
N115 C106 C105 118.6(16) . . ?
N115 C106 C107 120.6(18) . . ?
C105 C106 C107 120.7(17) . . ?
C108 C107 C106 119(2) . . ?
C108 C107 H107 120.6 . . ?
C106 C107 H107 120.6 . . ?
C107 C108 C109 123.8(18) . . ?
C107 C108 H108 118.1 . . ?
C109 C108 H108 118.1 . . ?
C96 C109 C108 125.8(17) . . ?
C96 C109 C104 118.8(18) . . ?
C108 C109 C104 115.5(16) . . ?
C100 N110 C111 123.5(18) . . ?
C100 N110 C113 120.5(18) . . ?
C111 N110 C113 115(2) . . ?
C112 C111 N110 117(3) . . ?
C112 C111 H11A 108.0 . . ?
N110 C111 H11A 108.0 . . ?
C112 C111 H11B 108.0 . . ?
N110 C111 H11B 108.0 . . ?
H11A C111 H11B 107.2 . . ?
C111 C112 H11C 109.5 . . ?
C111 C112 H11D 109.5 . . ?
H11C C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C114 C113 N110 113(2) . . ?
C114 C113 H11F 109.1 . . ?
N110 C113 H11F 109.1 . . ?
C114 C113 H11G 109.1 . . ?
N110 C113 H11G 109.1 . . ?
H11F C113 H11G 107.8 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
H11H C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
C106 N115 C118 124.2(16) . . ?
C106 N115 C116 125.0(16) . . ?
C118 N115 C116 110.3(16) . . ?
C117 C116 N115 107(2) . . ?
C117 C116 H11K 110.2 . . ?
N115 C116 H11K 110.2 . . ?
C117 C116 H11L 110.2 . . ?
N115 C116 H11L 110.2 . . ?
H11K C116 H11L 108.5 . . ?
C116 C117 H11M 109.5 . . ?
C116 C117 H11N 109.5 . . ?
H11M C117 H11N 109.5 . . ?
C116 C117 H11O 109.5 . . ?
H11M C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
C119 C118 N115 128.1(18) . . ?
C119 C118 H11P 105.3 . . ?
N115 C118 H11P 105.3 . . ?
C119 C118 H11Q 105.3 . . ?
N115 C118 H11Q 105.3 . . ?
H11P C118 H11Q 106.0 . . ?
C118 C119 H11R 109.5 . . ?
C118 C119 H11S 109.5 . . ?
H11R C119 H11S 109.5 . . ?
C118 C119 H11T 109.5 . . ?
H11R C119 H11T 109.5 . . ?
H11S C119 H11T 109.5 . . ?
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 N81 2.012(9) 2 ?
Pt1 N22 2.017(8) 2 ?
Pt1 N61 2.026(8) . ?
Pt1 N2 2.026(8) . ?
N2 C3 1.352(13) . ?
N2 C7 1.357(13) . ?
C3 C4 1.360(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.415(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(16) . ?
C6 C8 1.416(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.202(19) . ?
C9 C10 1.44(2) . ?
C10 C11 1.38(2) . ?
C10 C15 1.43(2) . ?
C11 C12 1.39(2) . ?
C11 H11 0.9500 . ?
C12 O24 1.349(19) . ?
C12 C13 1.36(2) . ?
C13 C14 1.38(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.39(2) . ?
C14 C16 1.43(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.17(2) . ?
C17 C18 1.46(2) . ?
C18 C23 1.349(18) . ?
C18 C19 1.390(19) . ?
C19 C20 1.381(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.345(17) . ?
C20 H20 0.9500 . ?
C21 N22 1.355(14) . ?
C21 H21 0.9500 . ?
N22 C23 1.358(15) . ?
C23 H23 0.9500 . ?
O24 C25 1.466(19) . ?
C25 C26 1.53(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N27 1.44(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
N27 C29 1.336(18) . ?
N27 C28 1.49(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O30 1.235(17) . ?
C29 C31 1.50(2) . ?
C31 C36 1.38(2) . ?
C31 C32 1.40(2) . ?
C32 C33 1.37(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.39(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.35(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.41(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.50(2) . ?
C37 C50 1.32(3) . ?
C37 C38 1.44(3) . ?
C38 C39 1.40(3) . ?
C38 C43 1.41(3) . ?
C39 C40 1.40(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.53(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.43(4) . ?
C41 N51 1.44(3) . ?
C42 C43 1.30(3) . ?
C42 H42 0.9500 . ?
C43 O44 1.35(3) . ?
O44 C45 1.40(3) . ?
C45 C46 1.30(3) . ?
C45 C50 1.41(3) . ?
C46 C47 1.44(3) . ?
C46 H46 0.9500 . ?
C47 N56 1.40(3) . ?
C47 C48 1.43(3) . ?
C48 C49 1.37(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.47(3) . ?
C49 H49 0.9500 . ?
N51 C52 1.54(2) . ?
N51 C54 1.55(2) . ?
C52 C53 1.52(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.50(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
N56 C59 1.532(18) . ?
N56 C57 1.547(19) . ?
C57 C58 1.53(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.53(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N61 C62 1.330(12) . ?
N61 C66 1.344(13) . ?
C62 C63 1.353(15) . ?
C62 H62 0.9500 . ?
C63 C64 1.371(15) . ?
C63 H63 0.9500 . ?
C64 C65 1.375(15) . ?
C64 H64 0.9500 . ?
C65 C66 1.376(15) . ?
C65 C67 1.442(17) . ?
C66 H66 0.9500 . ?
C67 C68 1.179(17) . ?
C68 C69 1.438(18) . ?
C69 C74 1.392(18) . ?
C69 C70 1.394(18) . ?
C70 C71 1.376(18) . ?
C70 H70 0.9500 . ?
C71 O83 1.358(16) . ?
C71 C72 1.392(19) . ?
C72 C73 1.387(18) . ?
C72 H72 0.9500 . ?
C73 C74 1.407(18) . ?
C73 C75 1.427(18) . ?
C74 H74 0.9500 . ?
C75 C76 1.190(17) . ?
C76 C77 1.426(17) . ?
C77 C82 1.386(15) . ?
C77 C78 1.398(17) . ?
C78 C79 1.371(18) . ?
C78 H78 0.9500 . ?
C79 C80 1.361(17) . ?
C79 H79 0.9500 . ?
C80 N81 1.328(14) . ?
C80 H80 0.9500 . ?
N81 C82 1.332(13) . ?
C82 H82 0.9500 . ?
O83 C84 1.432(16) . ?
C84 C85 1.490(19) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 N86 1.459(18) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
N86 C88 1.329(18) . ?
N86 C87 1.493(17) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 O89 1.228(15) . ?
C88 C90 1.46(2) . ?
C90 C95 1.38(2) . ?
C90 C91 1.40(2) . ?
C91 C92 1.39(2) . ?
C91 C96 1.52(2) . ?
C92 C93 1.41(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.36(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.36(2) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C96 C97 1.39(2) . ?
C96 C109 1.39(2) . ?
C97 C102 1.44(2) . ?
C97 C98 1.45(2) . ?
C98 C99 1.34(3) . ?
C98 H98 0.9500 . ?
C99 C100 1.40(3) . ?
C99 H99 0.9500 . ?
C100 N110 1.39(3) . ?
C100 C101 1.39(2) . ?
C101 C102 1.35(3) . ?
C101 H101 0.9500 . ?
C102 O103 1.380(19) . ?
O103 C104 1.37(2) . ?
C104 C105 1.36(2) . ?
C104 C109 1.43(2) . ?
C105 C106 1.40(2) . ?
C105 H105 0.9500 . ?
C106 N115 1.34(2) . ?
C106 C107 1.42(2) . ?
C107 C108 1.33(2) . ?
C107 H107 0.9500 . ?
C108 C109 1.40(2) . ?
C108 H108 0.9500 . ?
N110 C111 1.483(17) . ?
N110 C113 1.492(17) . ?
C111 C112 1.330(19) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C112 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C113 C114 1.318(19) . ?
C113 H11F 0.9900 . ?
C113 H11G 0.9900 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
N115 C118 1.453(16) . ?
N115 C116 1.482(16) . ?
C116 C117 1.327(19) . ?
C116 H11K 0.9900 . ?
C116 H11L 0.9900 . ?
C117 H11M 0.9800 . ?
C117 H11N 0.9800 . ?
C117 H11O 0.9800 . ?
C118 C119 1.267(15) . ?
C118 H11P 0.9900 . ?
C118 H11Q 0.9900 . ?
C119 H11R 0.9800 . ?
C119 H11S 0.9800 . ?
C119 H11T 0.9800 . ?
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
C7 N2 C3 C4 1.6(18) . . . . ?
Pt1 N2 C3 C4 175.4(11) . . . . ?
N2 C3 C4 C5 3(2) . . . . ?
C3 C4 C5 C6 -6(2) . . . . ?
C4 C5 C6 C7 4.4(19) . . . . ?
C4 C5 C6 C8 -177.9(14) . . . . ?
C3 N2 C7 C6 -3.2(16) . . . . ?
Pt1 N2 C7 C6 -177.0(9) . . . . ?
C5 C6 C7 N2 0.2(18) . . . . ?
C8 C6 C7 N2 -177.6(12) . . . . ?
C15 C10 C11 C12 1(2) . . . . ?
C9 C10 C11 C12 -178.9(15) . . . . ?
C10 C11 C12 O24 176.6(16) . . . . ?
C10 C11 C12 C13 -1(3) . . . . ?
O24 C12 C13 C14 -177.0(17) . . . . ?
C11 C12 C13 C14 1(3) . . . . ?
C12 C13 C14 C15 0(3) . . . . ?
C12 C13 C14 C16 174.8(18) . . . . ?
C13 C14 C15 C10 0(3) . . . . ?
C16 C14 C15 C10 -175.7(16) . . . . ?
C11 C10 C15 C14 0(2) . . . . ?
C9 C10 C15 C14 179.6(16) . . . . ?
C23 C18 C19 C20 4(2) . . . . ?
C17 C18 C19 C20 -175.5(14) . . . . ?
C18 C19 C20 C21 -2(2) . . . . ?
C19 C20 C21 N22 0(2) . . . . ?
C20 C21 N22 C23 1.1(18) . . . . ?
C20 C21 N22 Pt1 173.8(10) . . . 2 ?
C19 C18 C23 N22 -3(2) . . . . ?
C17 C18 C23 N22 176.2(13) . . . . ?
C21 N22 C23 C18 0.5(19) . . . . ?
Pt1 N22 C23 C18 -172.3(11) 2 . . . ?
C13 C12 O24 C25 176.0(16) . . . . ?
C11 C12 O24 C25 -2(2) . . . . ?
C12 O24 C25 C26 -169.2(14) . . . . ?
O24 C25 C26 N27 -63.6(18) . . . . ?
C25 C26 N27 C29 -77(2) . . . . ?
C25 C26 N27 C28 92.5(19) . . . . ?
C26 N27 C29 O30 -3(2) . . . . ?
C28 N27 C29 O30 -171.9(16) . . . . ?
C26 N27 C29 C31 177.9(15) . . . . ?
C28 N27 C29 C31 9(2) . . . . ?
O30 C29 C31 C36 48(2) . . . . ?
N27 C29 C31 C36 -132.5(17) . . . . ?
O30 C29 C31 C32 -127.3(16) . . . . ?
N27 C29 C31 C32 52(2) . . . . ?
C36 C31 C32 C33 2(2) . . . . ?
C29 C31 C32 C33 177.3(14) . . . . ?
C31 C32 C33 C34 1(2) . . . . ?
C32 C33 C34 C35 -1(3) . . . . ?
C33 C34 C35 C36 -3(3) . . . . ?
C32 C31 C36 C35 -6(3) . . . . ?
C29 C31 C36 C35 178.3(16) . . . . ?
C32 C31 C36 C37 176.1(16) . . . . ?
C29 C31 C36 C37 1(2) . . . . ?
C34 C35 C36 C31 7(3) . . . . ?
C34 C35 C36 C37 -175.5(18) . . . . ?
C31 C36 C37 C50 80(2) . . . . ?
C35 C36 C37 C50 -98(2) . . . . ?
C31 C36 C37 C38 -98(2) . . . . ?
C35 C36 C37 C38 85(2) . . . . ?
C50 C37 C38 C39 -174.3(19) . . . . ?
C36 C37 C38 C39 3(3) . . . . ?
C50 C37 C38 C43 2(3) . . . . ?
C36 C37 C38 C43 179.2(17) . . . . ?
C43 C38 C39 C40 0(3) . . . . ?
C37 C38 C39 C40 176.5(19) . . . . ?
C38 C39 C40 C41 -3(3) . . . . ?
C39 C40 C41 C42 7(3) . . . . ?
C39 C40 C41 N51 178(2) . . . . ?
N51 C41 C42 C43 -177(3) . . . . ?
C40 C41 C42 C43 -8(4) . . . . ?
C41 C42 C43 O44 -172(2) . . . . ?
C41 C42 C43 C38 5(4) . . . . ?
C39 C38 C43 C42 -2(3) . . . . ?
C37 C38 C43 C42 -178(2) . . . . ?
C39 C38 C43 O44 175.8(19) . . . . ?
C37 C38 C43 O44 -1(3) . . . . ?
C42 C43 O44 C45 178.0(19) . . . . ?
C38 C43 O44 C45 0(3) . . . . ?
C43 O44 C45 C46 -178(2) . . . . ?
C43 O44 C45 C50 -1(3) . . . . ?
O44 C45 C46 C47 -177.3(19) . . . . ?
C50 C45 C46 C47 6(4) . . . . ?
C45 C46 C47 N56 177(2) . . . . ?
C45 C46 C47 C48 -4(4) . . . . ?
N56 C47 C48 C49 -179(2) . . . . ?
C46 C47 C48 C49 2(3) . . . . ?
C47 C48 C49 C50 -1(3) . . . . ?
C38 C37 C50 C45 -2(3) . . . . ?
C36 C37 C50 C45 -179.7(17) . . . . ?
C38 C37 C50 C49 -178.5(16) . . . . ?
C36 C37 C50 C49 4(3) . . . . ?
C46 C45 C50 C37 178(2) . . . . ?
O44 C45 C50 C37 2(3) . . . . ?
C46 C45 C50 C49 -5(3) . . . . ?
O44 C45 C50 C49 178.2(16) . . . . ?
C48 C49 C50 C37 178.8(19) . . . . ?
C48 C49 C50 C45 2(3) . . . . ?
C42 C41 N51 C52 -5(4) . . . . ?
C40 C41 N51 C52 -176(2) . . . . ?
C42 C41 N51 C54 -149(3) . . . . ?
C40 C41 N51 C54 40(4) . . . . ?
C41 N51 C52 C53 -88(3) . . . . ?
C54 N51 C52 C53 62(3) . . . . ?
C41 N51 C54 C55 -107(4) . . . . ?
C52 N51 C54 C55 111(3) . . . . ?
C48 C47 N56 C59 -175(2) . . . . ?
C46 C47 N56 C59 4(3) . . . . ?
C48 C47 N56 C57 9(4) . . . . ?
C46 C47 N56 C57 -172(2) . . . . ?
C47 N56 C57 C58 80(3) . . . . ?
C59 N56 C57 C58 -96(3) . . . . ?
C47 N56 C59 C60 -83(3) . . . . ?
C57 N56 C59 C60 94(3) . . . . ?
C66 N61 C62 C63 -3.8(16) . . . . ?
Pt1 N61 C62 C63 -178.8(9) . . . . ?
N61 C62 C63 C64 1.5(19) . . . . ?
C62 C63 C64 C65 1.3(19) . . . . ?
C63 C64 C65 C66 -1.7(19) . . . . ?
C63 C64 C65 C67 175.4(13) . . . . ?
C62 N61 C66 C65 3.3(17) . . . . ?
Pt1 N61 C66 C65 178.3(10) . . . . ?
C64 C65 C66 N61 -1(2) . . . . ?
C67 C65 C66 N61 -177.8(12) . . . . ?
C74 C69 C70 C71 2(2) . . . . ?
C68 C69 C70 C71 -177.6(15) . . . . ?
C69 C70 C71 O83 177.9(15) . . . . ?
C69 C70 C71 C72 -5(2) . . . . ?
O83 C71 C72 C73 -177.7(15) . . . . ?
C70 C71 C72 C73 5(3) . . . . ?
C71 C72 C73 C74 -2(3) . . . . ?
C71 C72 C73 C75 172.7(16) . . . . ?
C70 C69 C74 C73 1(2) . . . . ?
C68 C69 C74 C73 -179.0(15) . . . . ?
C72 C73 C74 C69 -1(2) . . . . ?
C75 C73 C74 C69 -176.0(15) . . . . ?
C82 C77 C78 C79 0(2) . . . . ?
C76 C77 C78 C79 -178.4(15) . . . . ?
C77 C78 C79 C80 3(3) . . . . ?
C78 C79 C80 N81 -3(3) . . . . ?
C79 C80 N81 C82 1(2) . . . . ?
C79 C80 N81 Pt1 -178.2(12) . . . 2 ?
C80 N81 C82 C77 1.3(18) . . . . ?
Pt1 N81 C82 C77 -179.4(9) 2 . . . ?
C78 C77 C82 N81 -2(2) . . . . ?
C76 C77 C82 N81 176.4(12) . . . . ?
C70 C71 O83 C84 -9(2) . . . . ?
C72 C71 O83 C84 174.6(14) . . . . ?
C71 O83 C84 C85 -165.7(13) . . . . ?
O83 C84 C85 N86 -71.3(15) . . . . ?
C84 C85 N86 C88 -86.9(15) . . . . ?
C84 C85 N86 C87 87.4(15) . . . . ?
C85 N86 C88 O89 1(2) . . . . ?
C87 N86 C88 O89 -172.3(13) . . . . ?
C85 N86 C88 C90 -177.9(12) . . . . ?
C87 N86 C88 C90 8(2) . . . . ?
O89 C88 C90 C95 -132.0(16) . . . . ?
N86 C88 C90 C95 47(2) . . . . ?
O89 C88 C90 C91 44(2) . . . . ?
N86 C88 C90 C91 -136.4(16) . . . . ?
C95 C90 C91 C92 -3(3) . . . . ?
C88 C90 C91 C92 -179.1(18) . . . . ?
C95 C90 C91 C96 -177.9(16) . . . . ?
C88 C90 C91 C96 6(2) . . . . ?
C90 C91 C92 C93 1(3) . . . . ?
C96 C91 C92 C93 177(2) . . . . ?
C91 C92 C93 C94 1(4) . . . . ?
C92 C93 C94 C95 -3(4) . . . . ?
C93 C94 C95 C90 1(3) . . . . ?
C91 C90 C95 C94 1(2) . . . . ?
C88 C90 C95 C94 177.5(16) . . . . ?
C92 C91 C96 C97 75(2) . . . . ?
C90 C91 C96 C97 -109(2) . . . . ?
C92 C91 C96 C109 -106(2) . . . . ?
C90 C91 C96 C109 70(2) . . . . ?
C109 C96 C97 C102 0(3) . . . . ?
C91 C96 C97 C102 178.6(15) . . . . ?
C109 C96 C97 C98 -177.2(17) . . . . ?
C91 C96 C97 C98 2(3) . . . . ?
C96 C97 C98 C99 174.8(19) . . . . ?
C102 C97 C98 C99 -2(3) . . . . ?
C97 C98 C99 C100 1(3) . . . . ?
C98 C99 C100 N110 177(2) . . . . ?
C98 C99 C100 C101 1(3) . . . . ?
N110 C100 C101 C102 -178.1(19) . . . . ?
C99 C100 C101 C102 -2(3) . . . . ?
C100 C101 C102 O103 -173.3(16) . . . . ?
C100 C101 C102 C97 1(3) . . . . ?
C96 C97 C102 C101 -176.0(18) . . . . ?
C98 C97 C102 C101 1(3) . . . . ?
C96 C97 C102 O103 -2(2) . . . . ?
C98 C97 C102 O103 175.2(15) . . . . ?
C101 C102 O103 C104 177.5(16) . . . . ?
C97 C102 O103 C104 3(2) . . . . ?
C102 O103 C104 C105 -178.9(15) . . . . ?
C102 O103 C104 C109 -2(2) . . . . ?
O103 C104 C105 C106 -179.8(16) . . . . ?
C109 C104 C105 C106 3(3) . . . . ?
C104 C105 C106 N115 177.2(17) . . . . ?
C104 C105 C106 C107 -1(3) . . . . ?
N115 C106 C107 C108 -178.7(19) . . . . ?
C105 C106 C107 C108 -1(3) . . . . ?
C106 C107 C108 C109 0(3) . . . . ?
C97 C96 C109 C108 -178.7(18) . . . . ?
C91 C96 C109 C108 3(3) . . . . ?
C97 C96 C109 C104 2(3) . . . . ?
C91 C96 C109 C104 -177.1(16) . . . . ?
C107 C108 C109 C96 -177.9(19) . . . . ?
C107 C108 C109 C104 2(3) . . . . ?
C105 C104 C109 C96 176.3(17) . . . . ?
O103 C104 C109 C96 -1(3) . . . . ?
C105 C104 C109 C108 -3(3) . . . . ?
O103 C104 C109 C108 179.5(16) . . . . ?
C101 C100 N110 C111 5(3) . . . . ?
C99 C100 N110 C111 -171(2) . . . . ?
C101 C100 N110 C113 -163(2) . . . . ?
C99 C100 N110 C113 20(3) . . . . ?
C100 N110 C111 C112 -89(4) . . . . ?
C113 N110 C111 C112 81(3) . . . . ?
C100 N110 C113 C114 -101(3) . . . . ?
C111 N110 C113 C114 90(3) . . . . ?
C105 C106 N115 C118 176.6(18) . . . . ?
C107 C106 N115 C118 -5(3) . . . . ?
C105 C106 N115 C116 5(3) . . . . ?
C107 C106 N115 C116 -177(2) . . . . ?
C106 N115 C116 C117 -82(3) . . . . ?
C118 N115 C116 C117 106(2) . . . . ?
C106 N115 C118 C119 54(3) . . . . ?
C116 N115 C118 C119 -133(2) . . . . ?
