#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:37:49 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296549 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/70/7717061.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_7717061
loop_
_publ_author_name
'Wong, Wai-Yeung'
'Xie, Zheng'
'Wang, Qiwei'
'Jiang, Lu'
'Li, Junlong'
'Zhang, Baohua'
'Yi, Xiuyu'
'Xie, Zhiyuan'
'Zhao, Jianzhang'
_publ_section_title
;
 Platinum(II) bis(arylacetylide) complexes bearing diarylamino-substituted
 bipyridine ligands for solution-processable phosphorescent OLED
 applications.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16322
_journal_page_last               16334
_journal_paper_doi               10.1039/d4dt01799d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C56 H42 F6 N4 O4 Pt'
_chemical_formula_sum            'C56 H42 F6 N4 O4 Pt'
_chemical_formula_weight         1144.02
_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
;
2024-08-09 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                101.546(4)
_cell_angle_beta                 105.572(5)
_cell_angle_gamma                104.303(4)
_cell_formula_units_Z            2
_cell_length_a                   11.270(3)
_cell_length_b                   13.603(3)
_cell_length_c                   18.951(5)
_cell_measurement_reflns_used    11998
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.70
_cell_volume                     2599.1(11)
_computing_cell_refinement       'APEX2 v2010.1-2 (Bruker, 2010)'
_computing_data_collection       'APEX2 v2010.1-2 (Bruker, 2010)'
_computing_data_reduction        'APEX2 v2010.1-2 (Bruker, 2010)'
_computing_molecular_graphics    'SHELXTL Ver.6.10'
_computing_publication_material  'SHELXTL Ver.6.10'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.1070
_diffrn_reflns_Laue_measured_fraction_full 0.931
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11998
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.700
_exptl_absorpt_coefficient_mu    2.769
_exptl_absorpt_correction_T_max  0.660
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       plate
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.199
_refine_diff_density_min         -2.397
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         8527
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0431P)²+37.6118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1675
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6779
_reflns_number_total             8527
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01799d2.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 7717059--7717063.cif.'
_cod_database_code               7717061
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1A F 1.526(3) 1.4758(16) 0.1904(14) 0.106(9) Uani 0.68(3) 1 d . . P A 1
F2A F 1.466(2) 1.5241(12) 0.2878(15) 0.090(6) Uani 0.68(3) 1 d . U P A 1
F3A F 1.6142(18) 1.4485(13) 0.3003(15) 0.098(6) Uani 0.68(3) 1 d . . P A 1
F1B F 1.574(7) 1.448(4) 0.215(3) 0.106(9) Uani 0.32(3) 1 d . . P A 2
F2B F 1.442(5) 1.518(3) 0.242(3) 0.090(6) Uani 0.32(3) 1 d . . P A 2
F3B F 1.576(4) 1.476(3) 0.316(4) 0.098(6) Uani 0.32(3) 1 d . . P A 2
C19A C 0.848(4) 0.197(3) -0.408(2) 0.120(12) Uani 0.516(15) 1 d . . P B 1
H19A H 0.788529 0.139268 -0.452558 0.180 Uiso 0.516(15) 1 calc R U P B 1
H19B H 0.934787 0.217068 -0.411752 0.180 Uiso 0.516(15) 1 calc R U P B 1
H19C H 0.851418 0.174679 -0.361373 0.180 Uiso 0.516(15) 1 calc R U P B 1
C38A C 0.524(3) 0.143(2) -0.4145(18) 0.072(6) Uani 0.516(15) 1 d . . P B 1
H38A H 0.527763 0.105682 -0.463175 0.108 Uiso 0.516(15) 1 calc R U P B 1
H38B H 0.437845 0.112575 -0.411002 0.108 Uiso 0.516(15) 1 calc R U P B 1
H38C H 0.538548 0.218251 -0.411560 0.108 Uiso 0.516(15) 1 calc R U P B 1
C19B C 0.669(4) 0.260(3) -0.447(3) 0.120(12) Uani 0.484(15) 1 d . . P B 2
H19D H 0.635294 0.190604 -0.484535 0.180 Uiso 0.484(15) 1 calc R U P B 2
H19E H 0.618838 0.261937 -0.411921 0.180 Uiso 0.484(15) 1 calc R U P B 2
H19F H 0.661470 0.314773 -0.473236 0.180 Uiso 0.484(15) 1 calc R U P B 2
C38B C 0.757(3) 0.082(3) -0.3351(19) 0.072(6) Uani 0.484(15) 1 d . . P B 2
H38D H 0.754411 0.046141 -0.385906 0.108 Uiso 0.484(15) 1 calc R U P B 2
H38E H 0.839483 0.139589 -0.309116 0.108 Uiso 0.484(15) 1 calc R U P B 2
H38F H 0.748236 0.031625 -0.305089 0.108 Uiso 0.484(15) 1 calc R U P B 2
F4A F 0.762(4) 0.701(3) 0.5522(16) 0.155(7) Uani 0.524(11) 1 d . U P C 1
F5A F 0.663(4) 0.809(3) 0.5450(19) 0.120(8) Uani 0.524(11) 1 d . U P C 1
F6A F 0.871(4) 0.857(5) 0.602(2) 0.17(2) Uani 0.524(11) 1 d . . P C 1
C52A C 0.777(3) 0.704(2) 0.4107(17) 0.054(6) Uani 0.524(11) 1 d . . P C 1
H52A H 0.760162 0.635970 0.418443 0.065 Uiso 0.524(11) 1 calc R U P C 1
C53A C 0.799(3) 0.796(3) 0.4679(17) 0.061(6) Uani 0.524(11) 1 d . U P C 1
C56A C 0.779(4) 0.792(3) 0.541(2) 0.082(7) Uani 0.524(11) 1 d . U P C 1
F4B F 0.634(4) 0.904(3) 0.5287(18) 0.155(7) Uani 0.476(11) 1 d . . P C 2
F5B F 0.664(4) 0.749(3) 0.541(2) 0.120(8) Uani 0.476(11) 1 d . U P C 2
F6B F 0.803(4) 0.906(5) 0.591(2) 0.17(2) Uani 0.476(11) 1 d . . P C 2
C52B C 0.724(3) 0.742(2) 0.4104(19) 0.054(6) Uani 0.476(11) 1 d . . P C 2
H52B H 0.666878 0.681407 0.416032 0.065 Uiso 0.476(11) 1 calc R U P C 2
C53B C 0.747(3) 0.836(3) 0.4609(18) 0.061(6) Uani 0.476(11) 1 d . . P C 2
C56B C 0.713(5) 0.847(4) 0.534(3) 0.082(7) Uani 0.476(11) 1 d . . P C 2
C1 C 1.0666(9) 0.8387(8) -0.0074(6) 0.029(2) Uani 1 1 d . . . . .
H1A H 1.113571 0.906986 0.027468 0.035 Uiso 1 1 calc R U . . .
C2 C 1.0918(9) 0.8123(8) -0.0745(6) 0.030(2) Uani 1 1 d . . . . .
H2A H 1.155137 0.862068 -0.085175 0.036 Uiso 1 1 calc R U . . .
C3 C 1.0248(9) 0.7130(7) -0.1269(6) 0.026(2) Uani 1 1 d . . . . .
C4 C 0.9355(9) 0.6420(7) -0.1060(6) 0.026(2) Uani 1 1 d . . . . .
H4A H 0.888954 0.572770 -0.139516 0.032 Uiso 1 1 calc R U . . .
C5 C 0.9152(8) 0.6719(7) -0.0382(5) 0.023(2) Uani 1 1 d . . . . .
C6 C 1.1311(10) 0.7519(8) -0.2212(6) 0.031(2) Uani 1 1 d . . . . .
C7 C 1.1233(11) 0.8525(8) -0.2234(6) 0.038(3) Uani 1 1 d . . . . .
H7A H 1.062011 0.877793 -0.205784 0.045 Uiso 1 1 calc R U . . .
C8 C 1.2055(13) 0.9148(9) -0.2513(7) 0.046(3) Uani 1 1 d . . . . .
H8A H 1.202222 0.983906 -0.251233 0.055 Uiso 1 1 calc R U . . .
C9 C 1.2928(13) 0.8774(9) -0.2794(7) 0.049(3) Uani 1 1 d . . . . .
C10 C 1.2991(13) 0.7786(10) -0.2777(8) 0.052(3) Uani 1 1 d . . . . .
H10A H 1.358814 0.752709 -0.296599 0.062 Uiso 1 1 calc R U . . .
C11 C 1.2186(11) 0.7158(8) -0.2484(7) 0.038(3) Uani 1 1 d . . . . .
H11A H 1.224172 0.647613 -0.247183 0.045 Uiso 1 1 calc R U . . .
C12 C 1.454(2) 0.9050(14) -0.3392(13) 0.121(9) Uani 1 1 d . . . . .
H12A H 1.501997 0.959144 -0.357384 0.181 Uiso 1 1 calc R U . . .
H12B H 1.515077 0.887676 -0.299925 0.181 Uiso 1 1 calc R U . . .
H12C H 1.403796 0.841233 -0.382048 0.181 Uiso 1 1 calc R U . . .
C13 C 0.9805(11) 0.5765(8) -0.2459(6) 0.034(2) Uani 1 1 d . . . . .
C14 C 0.8803(14) 0.5603(11) -0.3119(9) 0.065(4) Uani 1 1 d . . . . .
H14A H 0.851780 0.617877 -0.321855 0.078 Uiso 1 1 calc R U . . .
C15 C 0.8212(18) 0.4611(13) -0.3638(10) 0.087(6) Uani 1 1 d . . . . .
H15A H 0.753203 0.450667 -0.409702 0.104 Uiso 1 1 calc R U . . .
C16 C 0.8604(16) 0.3781(11) -0.3491(8) 0.068(4) Uani 1 1 d . . . . .
C17 C 0.9594(13) 0.3916(9) -0.2834(8) 0.052(3) Uani 1 1 d . . . . .
H17A H 0.987776 0.333531 -0.274620 0.062 Uiso 1 1 calc R U . . .
C18 C 1.0183(11) 0.4917(9) -0.2294(7) 0.043(3) Uani 1 1 d . . . . .
H18A H 1.083021 0.501233 -0.182289 0.051 Uiso 1 1 calc R U . . .
C20 C 0.7351(9) 0.5828(7) 0.0838(6) 0.029(2) Uani 1 1 d . . . . .
H20A H 0.728712 0.612808 0.131833 0.034 Uiso 1 1 calc R U . . .
C21 C 0.6619(9) 0.4814(8) 0.0455(6) 0.030(2) Uani 1 1 d . . . . .
H21A H 0.605056 0.442537 0.066481 0.035 Uiso 1 1 calc R U . . .
C22 C 0.6695(9) 0.4337(7) -0.0248(6) 0.027(2) Uani 1 1 d . . . . .
C23 C 0.7502(9) 0.4977(7) -0.0541(6) 0.027(2) Uani 1 1 d . . . . .
H23A H 0.755437 0.469434 -0.102821 0.033 Uiso 1 1 calc R U . . .
C24 C 0.8226(9) 0.6019(7) -0.0127(6) 0.026(2) Uani 1 1 d . . . . .
C25 C 0.5371(9) 0.2558(7) -0.0322(6) 0.030(2) Uani 1 1 d . . . . .
C26 C 0.6054(10) 0.2348(8) 0.0315(6) 0.032(2) Uani 1 1 d . . . . .
H26A H 0.694789 0.274424 0.056413 0.039 Uiso 1 1 calc R U . . .
C27 C 0.5478(9) 0.1572(7) 0.0606(6) 0.030(2) Uani 1 1 d . . . . .
H27A H 0.596506 0.144030 0.105004 0.036 Uiso 1 1 calc R U . . .
C28 C 0.4171(9) 0.0992(7) 0.0232(7) 0.031(2) Uani 1 1 d . . . . .
C29 C 0.3469(10) 0.1198(8) -0.0410(7) 0.036(3) Uani 1 1 d . . . . .
H29A H 0.257667 0.079988 -0.066350 0.044 Uiso 1 1 calc R U . . .
C30 C 0.4058(10) 0.1975(8) -0.0678(6) 0.035(2) Uani 1 1 d . . . . .
H30A H 0.356571 0.212093 -0.111388 0.041 Uiso 1 1 calc R U . . .
C31 C 0.4170(11) 0.0030(9) 0.1154(7) 0.044(3) Uani 1 1 d . . . . .
H31A H 0.360007 -0.055658 0.125512 0.065 Uiso 1 1 calc R U . . .
H31B H 0.495018 -0.013934 0.111408 0.065 Uiso 1 1 calc R U . . .
H31C H 0.442210 0.067600 0.157380 0.065 Uiso 1 1 calc R U . . .
C32 C 0.6130(10) 0.2844(7) -0.1380(6) 0.031(2) Uani 1 1 d . . . . .
C33 C 0.5167(12) 0.2667(10) -0.2064(7) 0.052(3) Uani 1 1 d . . . . .
H33A H 0.443932 0.290076 -0.206240 0.062 Uiso 1 1 calc R U . . .
C34 C 0.5241(17) 0.2166(13) -0.2739(9) 0.081(6) Uani 1 1 d . . . . .
H34A H 0.456103 0.203381 -0.320375 0.098 Uiso 1 1 calc R U . . .
C35 C 0.6303(19) 0.1852(11) -0.2744(9) 0.077(6) Uani 1 1 d . . . . .
C36 C 0.7293(15) 0.2060(9) -0.2078(9) 0.056(4) Uani 1 1 d . . . . .
H36A H 0.804506 0.186590 -0.208404 0.067 Uiso 1 1 calc R U . . .
C37 C 0.7194(12) 0.2547(9) -0.1403(7) 0.042(3) Uani 1 1 d . . . . .
H37A H 0.788021 0.268358 -0.094017 0.050 Uiso 1 1 calc R U . . .
C39 C 1.0499(8) 0.9511(8) 0.1515(6) 0.031(2) Uani 1 1 d . . . . .
C40 C 1.1176(9) 1.0379(7) 0.1663(6) 0.030(2) Uani 1 1 d . . . . .
C41 C 1.2118(10) 1.1419(7) 0.1879(6) 0.030(2) Uani 1 1 d . . . . .
C42 C 1.2645(12) 1.2040(8) 0.2626(7) 0.048(3) Uani 1 1 d . . . . .
H42A H 1.237644 1.179225 0.301042 0.057 Uiso 1 1 calc R U . . .
C43 C 1.3564(13) 1.3023(9) 0.2820(8) 0.058(4) Uani 1 1 d . . . . .
H43A H 1.391816 1.344867 0.333695 0.070 Uiso 1 1 calc R U . . .
C44 C 1.3972(12) 1.3391(8) 0.2271(8) 0.047(3) Uani 1 1 d . . . . .
C45 C 1.3437(10) 1.2800(8) 0.1532(7) 0.036(3) Uani 1 1 d . . . . .
H45A H 1.370851 1.305313 0.114998 0.043 Uiso 1 1 calc R U . . .
C46 C 1.2487(10) 1.1821(8) 0.1330(7) 0.034(2) Uani 1 1 d . . . . .
H46A H 1.208803 1.142377 0.080712 0.040 Uiso 1 1 calc R U . . .
C47 C 1.4968(15) 1.4460(10) 0.2502(10) 0.062(4) Uani 1 1 d . . . . .
C48 C 0.8900(10) 0.8137(7) 0.2038(6) 0.028(2) Uani 1 1 d . . . . .
C49 C 0.8641(10) 0.8156(8) 0.2616(6) 0.032(2) Uani 1 1 d . . . . .
C50 C 0.8340(11) 0.8158(9) 0.3305(6) 0.041(3) Uani 1 1 d . . . . .
C51 C 0.7802(16) 0.7210(12) 0.3442(8) 0.083(6) Uani 1 1 d . . . . .
H51A H 0.741131 0.660563 0.300810 0.099 Uiso 1 1 calc R U . C 1
C54 C 0.8313(18) 0.9108(15) 0.4521(8) 0.093(6) Uani 1 1 d . U . . .
H54A H 0.830624 0.972702 0.485459 0.111 Uiso 1 1 calc R U . C 1
C55 C 0.8596(13) 0.9105(11) 0.3860(7) 0.056(3) Uani 1 1 d . . . . .
H55A H 0.897468 0.975888 0.377751 0.067 Uiso 1 1 calc R U . . .
N1 N 0.9763(7) 0.7703(6) 0.0113(5) 0.0256(18) Uani 1 1 d . . . . .
N2 N 1.0456(8) 0.6821(6) -0.1948(5) 0.033(2) Uani 1 1 d . . . . .
N3 N 0.8177(7) 0.6444(6) 0.0572(4) 0.0216(17) Uani 1 1 d . U . . .
N4 N 0.6010(8) 0.3305(6) -0.0665(5) 0.031(2) Uani 1 1 d . . . . .
O1 O 1.3671(11) 0.9444(7) -0.3074(6) 0.073(3) Uani 1 1 d . . . . .
O2 O 0.8046(16) 0.2810(9) -0.4037(9) 0.123(6) Uani 1 1 d . . . . .
O3 O 0.3500(7) 0.0191(5) 0.0457(5) 0.0393(19) Uani 1 1 d . . . . .
O4 O 0.6356(12) 0.1319(10) -0.3437(6) 0.097(4) Uani 1 1 d . . . . .
Pt1 Pt 0.93410(4) 0.80060(3) 0.11078(2) 0.02693(15) Uani 1 1 d . . . . .
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'
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'
F F 0.0171 0.0103 '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_
_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
O2 C19A H19A 109.5 . . ?
O2 C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
O2 C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
O4 C38A H38A 109.5 . . ?
O4 C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
O4 C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
O2 C19B H19D 109.5 . . ?
O2 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
O2 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
O4 C38B H38D 109.5 . . ?
O4 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
O4 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C51 C52A C53A 114(2) . . ?
C51 C52A H52A 123.0 . . ?
C53A C52A H52A 123.0 . . ?
C52A C53A C56A 122(3) . . ?
C52A C53A C54 121(2) . . ?
C56A C53A C54 117(3) . . ?
F4A C56A F6A 105(4) . . ?
F4A C56A F5A 100(3) . . ?
F6A C56A F5A 106(4) . . ?
F4A C56A C53A 115(3) . . ?
F6A C56A C53A 116(3) . . ?
F5A C56A C53A 113(3) . . ?
C53B C52B C51 127(3) . . ?
C53B C52B H52B 116.5 . . ?
C51 C52B H52B 116.5 . . ?
C54 C53B C52B 112(3) . . ?
C54 C53B C56B 122(3) . . ?
C52B C53B C56B 123(3) . . ?
F6B C56B F4B 100(5) . . ?
F6B C56B F5B 114(5) . . ?
F4B C56B F5B 116(4) . . ?
F6B C56B C53B 113(4) . . ?
F4B C56B C53B 105(4) . . ?
F5B C56B C53B 109(4) . . ?
N1 C1 C2 122.6(9) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C1 C2 C3 120.2(9) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
N2 C3 C2 123.0(9) . . ?
N2 C3 C4 120.3(8) . . ?
C2 C3 C4 116.8(9) . . ?
C5 C4 C3 120.6(8) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
N1 C5 C4 122.6(8) . . ?
N1 C5 C24 113.8(8) . . ?
C4 C5 C24 123.6(8) . . ?
C11 C6 C7 119.4(9) . . ?
C11 C6 N2 118.4(9) . . ?
C7 C6 N2 122.2(9) . . ?
C8 C7 C6 119.6(10) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
C7 C8 C9 120.8(10) . . ?
C7 C8 H8A 119.6 . . ?
C9 C8 H8A 119.6 . . ?
O1 C9 C10 124.8(12) . . ?
O1 C9 C8 115.9(11) . . ?
C10 C9 C8 119.3(11) . . ?
C9 C10 C11 120.5(11) . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
C6 C11 C10 120.4(10) . . ?
C6 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.0(11) . . ?
C14 C13 N2 119.3(10) . . ?
C18 C13 N2 120.7(10) . . ?
C13 C14 C15 120.4(14) . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 H14A 119.8 . . ?
C16 C15 C14 119.9(15) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C15 C16 C17 121.0(13) . . ?
C15 C16 O2 118.7(16) . . ?
C17 C16 O2 120.2(16) . . ?
C16 C17 C18 119.6(12) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C13 C18 C17 118.9(12) . . ?
C13 C18 H18A 120.5 . . ?
C17 C18 H18A 120.5 . . ?
C21 C20 N3 123.5(9) . . ?
C21 C20 H20A 118.2 . . ?
N3 C20 H20A 118.2 . . ?
C20 C21 C22 120.2(9) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
N4 C22 C21 123.9(9) . . ?
N4 C22 C23 119.4(9) . . ?
C21 C22 C23 116.7(8) . . ?
C24 C23 C22 120.8(9) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
N3 C24 C23 121.0(9) . . ?
N3 C24 C5 115.3(7) . . ?
C23 C24 C5 123.6(9) . . ?
C26 C25 C30 118.4(9) . . ?
C26 C25 N4 121.5(9) . . ?
C30 C25 N4 119.8(10) . . ?
C25 C26 C27 121.9(9) . . ?
C25 C26 H26A 119.1 . . ?
C27 C26 H26A 119.1 . . ?
C26 C27 C28 118.5(10) . . ?
C26 C27 H27A 120.8 . . ?
C28 C27 H27A 120.8 . . ?
O3 C28 C29 115.9(9) . . ?
O3 C28 C27 123.8(10) . . ?
C29 C28 C27 120.2(9) . . ?
C30 C29 C28 120.0(9) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C25 120.9(10) . . ?
C29 C30 H30A 119.5 . . ?
C25 C30 H30A 119.5 . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 118.1(11) . . ?
C37 C32 N4 120.7(10) . . ?
C33 C32 N4 121.2(10) . . ?
C34 C33 C32 121.1(14) . . ?
C34 C33 H33A 119.4 . . ?
C32 C33 H33A 119.4 . . ?
C33 C34 C35 119.5(16) . . ?
C33 C34 H34A 120.2 . . ?
C35 C34 H34A 120.2 . . ?
C36 C35 C34 120.3(14) . . ?
C36 C35 O4 120.7(18) . . ?
C34 C35 O4 119.0(17) . . ?
C37 C36 C35 119.5(14) . . ?
C37 C36 H36A 120.3 . . ?
C35 C36 H36A 120.3 . . ?
C36 C37 C32 121.4(13) . . ?
C36 C37 H37A 119.3 . . ?
C32 C37 H37A 119.3 . . ?
C40 C39 Pt1 171.8(10) . . ?
C39 C40 C41 174.4(12) . . ?
C42 C41 C46 118.4(9) . . ?
C42 C41 C40 121.4(10) . . ?
C46 C41 C40 120.2(10) . . ?
C41 C42 C43 120.3(11) . . ?
C41 C42 H42A 119.8 . . ?
C43 C42 H42A 119.8 . . ?
C44 C43 C42 120.6(11) . . ?
C44 C43 H43A 119.7 . . ?
C42 C43 H43A 119.7 . . ?
C45 C44 C43 119.7(10) . . ?
C45 C44 C47 121.2(12) . . ?
C43 C44 C47 119.1(12) . . ?
C44 C45 C46 120.0(10) . . ?
C44 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C41 C46 C45 120.9(11) . . ?
C41 C46 H46A 119.5 . . ?
C45 C46 H46A 119.5 . . ?
F1B C47 F3B 98(4) . . ?
F1B C47 F2B 110(3) . . ?
F3B C47 F2B 108(3) . . ?
F2A C47 F1A 107.0(16) . . ?
F2A C47 F3A 104.4(17) . . ?
F1A C47 F3A 105.4(18) . . ?
F1B C47 C44 112(3) . . ?
F3B C47 C44 116(3) . . ?
F2B C47 C44 111(2) . . ?
F2A C47 C44 114.4(13) . . ?
F1A C47 C44 113.9(15) . . ?
F3A C47 C44 110.9(13) . . ?
C49 C48 Pt1 175.7(9) . . ?
C48 C49 C50 178.7(12) . . ?
C51 C50 C55 118.3(12) . . ?
C51 C50 C49 120.4(11) . . ?
C55 C50 C49 121.3(10) . . ?
C52A C51 C50 128.1(17) . . ?
C50 C51 C52B 110.2(16) . . ?
C52A C51 H51A 115.9 . . ?
C50 C51 H51A 115.9 . . ?
C53B C54 C55 125(2) . . ?
C55 C54 C53A 113.9(17) . . ?
C55 C54 H54A 123.1 . . ?
C53A C54 H54A 123.1 . . ?
C54 C55 C50 121.4(14) . . ?
C54 C55 H55A 119.3 . . ?
C50 C55 H55A 119.3 . . ?
C5 N1 C1 117.1(8) . . ?
C5 N1 Pt1 117.1(6) . . ?
C1 N1 Pt1 125.7(6) . . ?
C3 N2 C6 123.2(8) . . ?
C3 N2 C13 121.8(8) . . ?
C6 N2 C13 115.0(8) . . ?
C24 N3 C20 117.7(8) . . ?
C24 N3 Pt1 115.5(6) . . ?
C20 N3 Pt1 126.8(6) . . ?
C22 N4 C32 122.0(8) . . ?
C22 N4 C25 121.0(9) . . ?
C32 N4 C25 115.5(7) . . ?
C9 O1 C12 116.3(11) . . ?
C19A O2 C16 127(2) . . ?
C16 O2 C19B 113(2) . . ?
C28 O3 C31 116.8(8) . . ?
C35 O4 C38A 109.7(16) . . ?
C35 O4 C38B 114.0(17) . . ?
C48 Pt1 C39 89.9(4) . . ?
C48 Pt1 N1 174.1(4) . . ?
C39 Pt1 N1 95.4(4) . . ?
C48 Pt1 N3 96.4(4) . . ?
C39 Pt1 N3 173.6(4) . . ?
N1 Pt1 N3 78.3(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1A C47 1.37(3) . ?
F2A C47 1.33(2) . ?
F3A C47 1.39(3) . ?
F1B C47 1.23(6) . ?
F2B C47 1.29(5) . ?
F3B C47 1.24(6) . ?
C19A O2 1.34(4) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C38A O4 1.64(3) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C19B O2 1.45(5) . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C38B O4 1.65(3) . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
F4A C56A 1.27(4) . ?
F5A C56A 1.41(5) . ?
F6A C56A 1.30(6) . ?
C52A C51 1.33(3) . ?
C52A C53A 1.40(4) . ?
C52A H52A 0.9500 . ?
C53A C56A 1.46(4) . ?
C53A C54 1.62(4) . ?
F4B C56B 1.31(5) . ?
F5B C56B 1.35(6) . ?
F6B C56B 1.22(6) . ?
C52B C53B 1.36(5) . ?
C52B C51 1.56(3) . ?
C52B H52B 0.9500 . ?
C53B C54 1.28(4) . ?
C53B C56B 1.53(5) . ?
C1 N1 1.373(11) . ?
C1 C2 1.374(14) . ?
C1 H1A 0.9500 . ?
C2 C3 1.392(13) . ?
C2 H2A 0.9500 . ?
C3 N2 1.371(12) . ?
C3 C4 1.409(13) . ?
C4 C5 1.366(13) . ?
C4 H4A 0.9500 . ?
C5 N1 1.357(11) . ?
C5 C24 1.481(13) . ?
C6 C11 1.375(14) . ?
C6 C7 1.400(14) . ?
C6 N2 1.443(12) . ?
C7 C8 1.381(15) . ?
C7 H7A 0.9500 . ?
C8 C9 1.390(17) . ?
C8 H8A 0.9500 . ?
C9 O1 1.366(13) . ?
C9 C10 1.370(17) . ?
C10 C11 1.391(15) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 O1 1.433(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.378(18) . ?
C13 C18 1.387(16) . ?
C13 N2 1.443(13) . ?
C14 C15 1.38(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.36(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.37(2) . ?
C16 O2 1.380(17) . ?
C17 C18 1.406(16) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C20 C21 1.351(13) . ?
C20 N3 1.363(12) . ?
C20 H20A 0.9500 . ?
C21 C22 1.394(14) . ?
C21 H21A 0.9500 . ?
C22 N4 1.373(12) . ?
C22 C23 1.402(13) . ?
C23 C24 1.389(13) . ?
C23 H23A 0.9500 . ?
C24 N3 1.356(12) . ?
C25 C26 1.370(15) . ?
C25 C30 1.394(14) . ?
C25 N4 1.459(12) . ?
C26 C27 1.388(14) . ?
C26 H26A 0.9500 . ?
C27 C28 1.392(14) . ?
C27 H27A 0.9500 . ?
C28 O3 1.375(11) . ?
C28 C29 1.384(16) . ?
C29 C30 1.367(15) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 O3 1.424(14) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.365(15) . ?
C32 C33 1.381(16) . ?
C32 N4 1.432(13) . ?
C33 C34 1.36(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.37(2) . ?
C34 H34A 0.9500 . ?
C35 C36 1.37(2) . ?
C35 O4 1.393(16) . ?
C36 C37 1.364(17) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C39 C40 1.166(13) . ?
C39 Pt1 2.000(9) . ?
C40 C41 1.445(13) . ?
C41 C42 1.376(15) . ?
C41 C46 1.379(15) . ?
C42 C43 1.382(16) . ?
C42 H42A 0.9500 . ?
C43 C44 1.376(18) . ?
C43 H43A 0.9500 . ?
C44 C45 1.353(17) . ?
C44 C47 1.498(16) . ?
C45 C46 1.392(14) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C48 C49 1.205(14) . ?
C48 Pt1 1.942(10) . ?
C49 C50 1.433(15) . ?
C50 C51 1.390(16) . ?
C50 C55 1.399(17) . ?
C51 H51A 0.9500 . ?
C54 C55 1.372(19) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
N1 Pt1 2.053(8) . ?
N3 Pt1 2.077(7) . ?
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
C51 C52A C53A C56A 170(3) . . . . ?
C51 C52A C53A C54 -2(4) . . . . ?
C52A C53A C56A F4A 12(5) . . . . ?
C54 C53A C56A F4A -176(3) . . . . ?
C52A C53A C56A F6A 135(4) . . . . ?
C54 C53A C56A F6A -53(5) . . . . ?
C52A C53A C56A F5A -103(4) . . . . ?
C54 C53A C56A F5A 70(4) . . . . ?
C51 C52B C53B C54 -5(5) . . . . ?
C51 C52B C53B C56B -166(3) . . . . ?
C54 C53B C56B F6B -29(7) . . . . ?
C52B C53B C56B F6B 130(5) . . . . ?
C54 C53B C56B F4B 79(5) . . . . ?
C52B C53B C56B F4B -122(4) . . . . ?
C54 C53B C56B F5B -156(4) . . . . ?
C52B C53B C56B F5B 3(6) . . . . ?
N1 C1 C2 C3 0.0(16) . . . . ?
C1 C2 C3 N2 180.0(10) . . . . ?
C1 C2 C3 C4 -2.1(15) . . . . ?
N2 C3 C4 C5 179.4(10) . . . . ?
C2 C3 C4 C5 1.4(14) . . . . ?
C3 C4 C5 N1 1.6(15) . . . . ?
C3 C4 C5 C24 179.6(9) . . . . ?
C11 C6 C7 C8 -1.3(17) . . . . ?
N2 C6 C7 C8 -178.2(10) . . . . ?
C6 C7 C8 C9 2.0(18) . . . . ?
C7 C8 C9 O1 178.4(11) . . . . ?
C7 C8 C9 C10 -2(2) . . . . ?
O1 C9 C10 C11 -179.6(13) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C7 C6 C11 C10 0.1(18) . . . . ?
N2 C6 C11 C10 177.1(11) . . . . ?
C9 C10 C11 C6 0(2) . . . . ?
C18 C13 C14 C15 -3(2) . . . . ?
N2 C13 C14 C15 176.5(13) . . . . ?
C13 C14 C15 C16 1(3) . . . . ?
C14 C15 C16 C17 -1(3) . . . . ?
C14 C15 C16 O2 -176.5(16) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
O2 C16 C17 C18 177.9(13) . . . . ?
C14 C13 C18 C17 4.5(17) . . . . ?
N2 C13 C18 C17 -175.1(10) . . . . ?
C16 C17 C18 C13 -4.0(18) . . . . ?
N3 C20 C21 C22 0.9(16) . . . . ?
C20 C21 C22 N4 178.3(10) . . . . ?
C20 C21 C22 C23 -3.3(15) . . . . ?
N4 C22 C23 C24 -178.8(9) . . . . ?
C21 C22 C23 C24 2.7(14) . . . . ?
C22 C23 C24 N3 0.4(15) . . . . ?
C22 C23 C24 C5 176.4(9) . . . . ?
N1 C5 C24 N3 -3.3(12) . . . . ?
C4 C5 C24 N3 178.5(9) . . . . ?
N1 C5 C24 C23 -179.5(9) . . . . ?
C4 C5 C24 C23 2.3(16) . . . . ?
C30 C25 C26 C27 0.5(15) . . . . ?
N4 C25 C26 C27 -174.3(9) . . . . ?
C25 C26 C27 C28 0.5(15) . . . . ?
C26 C27 C28 O3 178.7(9) . . . . ?
C26 C27 C28 C29 -0.7(15) . . . . ?
O3 C28 C29 C30 -179.5(9) . . . . ?
C27 C28 C29 C30 -0.1(16) . . . . ?
C28 C29 C30 C25 1.1(16) . . . . ?
C26 C25 C30 C29 -1.3(16) . . . . ?
N4 C25 C30 C29 173.6(9) . . . . ?
C37 C32 C33 C34 3.3(17) . . . . ?
N4 C32 C33 C34 -175.6(11) . . . . ?
C32 C33 C34 C35 -2(2) . . . . ?
C33 C34 C35 C36 -1(2) . . . . ?
C33 C34 C35 O4 178.7(13) . . . . ?
C34 C35 C36 C37 2(2) . . . . ?
O4 C35 C36 C37 -177.6(12) . . . . ?
C35 C36 C37 C32 -0.7(18) . . . . ?
C33 C32 C37 C36 -2.1(16) . . . . ?
N4 C32 C37 C36 176.7(10) . . . . ?
C46 C41 C42 C43 -2.8(18) . . . . ?
C40 C41 C42 C43 178.7(12) . . . . ?
C41 C42 C43 C44 0(2) . . . . ?
C42 C43 C44 C45 2(2) . . . . ?
C42 C43 C44 C47 180.0(13) . . . . ?
C43 C44 C45 C46 -0.6(18) . . . . ?
C47 C44 C45 C46 -178.3(11) . . . . ?
C42 C41 C46 C45 4.4(16) . . . . ?
C40 C41 C46 C45 -177.1(10) . . . . ?
C44 C45 C46 C41 -2.8(16) . . . . ?
C45 C44 C47 F1B -40(4) . . . . ?
C43 C44 C47 F1B 142(4) . . . . ?
C45 C44 C47 F3B -152(3) . . . . ?
C43 C44 C47 F3B 30(3) . . . . ?
C45 C44 C47 F2B 84(3) . . . . ?
C43 C44 C47 F2B -94(3) . . . . ?
C45 C44 C47 F2A 123.5(19) . . . . ?
C43 C44 C47 F2A -54(2) . . . . ?
C45 C44 C47 F1A 0(2) . . . . ?
C43 C44 C47 F1A -177.8(18) . . . . ?
C45 C44 C47 F3A -118.8(19) . . . . ?
C43 C44 C47 F3A 63(2) . . . . ?
C53A C52A C51 C50 18(4) . . . . ?
C55 C50 C51 C52A -18(3) . . . . ?
C49 C50 C51 C52A 161(2) . . . . ?
C55 C50 C51 C52B 16(2) . . . . ?
C49 C50 C51 C52B -165.2(18) . . . . ?
C53B C52B C51 C50 -15(4) . . . . ?
C52B C53B C54 C55 24(4) . . . . ?
C56B C53B C54 C55 -175(3) . . . . ?
C52A C53A C54 C55 -13(4) . . . . ?
C56A C53A C54 C55 175(2) . . . . ?
C53B C54 C55 C50 -23(4) . . . . ?
C53A C54 C55 C50 13(2) . . . . ?
C51 C50 C55 C54 -1(2) . . . . ?
C49 C50 C55 C54 -179.8(15) . . . . ?
C4 C5 N1 C1 -3.7(14) . . . . ?
C24 C5 N1 C1 178.1(8) . . . . ?
C4 C5 N1 Pt1 -179.8(7) . . . . ?
C24 C5 N1 Pt1 2.0(11) . . . . ?
C2 C1 N1 C5 2.9(14) . . . . ?
C2 C1 N1 Pt1 178.6(8) . . . . ?
C2 C3 N2 C6 -5.0(16) . . . . ?
C4 C3 N2 C6 177.2(9) . . . . ?
C2 C3 N2 C13 176.2(10) . . . . ?
C4 C3 N2 C13 -1.7(15) . . . . ?
C11 C6 N2 C3 132.8(11) . . . . ?
C7 C6 N2 C3 -50.3(15) . . . . ?
C11 C6 N2 C13 -48.3(14) . . . . ?
C7 C6 N2 C13 128.6(11) . . . . ?
C14 C13 N2 C3 105.5(13) . . . . ?
C18 C13 N2 C3 -74.9(14) . . . . ?
C14 C13 N2 C6 -73.5(14) . . . . ?
C18 C13 N2 C6 106.2(12) . . . . ?
C23 C24 N3 C20 -2.8(14) . . . . ?
C5 C24 N3 C20 -179.2(8) . . . . ?
C23 C24 N3 Pt1 179.3(7) . . . . ?
C5 C24 N3 Pt1 3.0(11) . . . . ?
C21 C20 N3 C24 2.3(15) . . . . ?
C21 C20 N3 Pt1 179.8(8) . . . . ?
C21 C22 N4 C32 -179.2(10) . . . . ?
C23 C22 N4 C32 2.4(15) . . . . ?
C21 C22 N4 C25 -14.1(15) . . . . ?
C23 C22 N4 C25 167.6(9) . . . . ?
C37 C32 N4 C22 76.3(13) . . . . ?
C33 C32 N4 C22 -104.9(12) . . . . ?
C37 C32 N4 C25 -89.6(11) . . . . ?
C33 C32 N4 C25 89.2(11) . . . . ?
C26 C25 N4 C22 -57.9(13) . . . . ?
C30 C25 N4 C22 127.4(11) . . . . ?
C26 C25 N4 C32 108.2(11) . . . . ?
C30 C25 N4 C32 -66.5(12) . . . . ?
C10 C9 O1 C12 2(2) . . . . ?
C8 C9 O1 C12 -177.7(15) . . . . ?
C15 C16 O2 C19A 165(3) . . . . ?
C17 C16 O2 C19A -11(3) . . . . ?
C15 C16 O2 C19B -34(3) . . . . ?
C17 C16 O2 C19B 150(3) . . . . ?
C29 C28 O3 C31 -174.4(9) . . . . ?
C27 C28 O3 C31 6.1(14) . . . . ?
C36 C35 O4 C38A -166.5(16) . . . . ?
C34 C35 O4 C38A 13(2) . . . . ?
C36 C35 O4 C38B 9(2) . . . . ?
C34 C35 O4 C38B -170.9(17) . . . . ?
