#------------------------------------------------------------------------------
#$Date: 2018-09-15 13:57:02 +0200 (Sat 15 de Sep de 2018) $
#$Revision: 210994 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/76/7117652.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_7117652
loop_
_publ_author_name
'Ogawa, Tomohiro'
'Yoshida, Masaki'
'Ohara, Hiroki'
'Kobayashi, Atsushi'
'Kato, Masako'
_publ_section_title
;
 A dual-emissive ionic liquid based on an anionic platinum(II) complex
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   69
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              13377
_journal_page_last               13380
_journal_paper_doi               10.1039/c5cc04407c
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C31 H30 K2 N6 O3 Pt2'
_chemical_formula_sum            'C31 H30 K2 N6 O3 Pt2'
_chemical_formula_weight         1002.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-04-23 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.445(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   19.743(5)
_cell_length_b                   12.197(3)
_cell_length_c                   14.509(4)
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     3314.4(15)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25015
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         3.263
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.691
_exptl_absorpt_correction_T_max  0.028
_exptl_absorpt_correction_T_min  0.006
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904.00
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.410
_refine_diff_density_max         4.54
_refine_diff_density_min         -6.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0708P)²+2.4194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                6163
_reflns_number_total             7536
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5cc04407c2.cif
_cod_data_source_block           20150409_KPt(ptpy)(CN)2_2
_cod_database_code               7117652
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt(1) Pt 0.19256(2) -0.05933(2) 0.24944(2) 0.02495(10) Uani 1 4 d . . .
Pt(2) Pt 0.22489(2) 0.13801(2) 0.11572(2) 0.02331(10) Uani 1 4 d . . .
K(1) K -0.02280(11) 0.0948(2) 0.14252(16) 0.0522(5) Uani 1 4 d . . .
K(2) K 0.03890(11) 0.24060(16) -0.10577(15) 0.0441(4) Uani 1 4 d . . .
O(1) O -0.0793(4) 0.3798(7) -0.1898(6) 0.074(2) Uani 1 4 d . . .
O(2) O -0.1537(3) 0.2365(5) 0.1120(5) 0.0441(4) Uani 1 4 d . . .
O(3) O -0.0094(5) 0.1621(9) -0.2893(6) 0.101(4) Uani 1 4 d . . .
N(6) N 0.0951(4) 0.0826(6) 0.3309(6) 0.0467(19) Uani 1 4 d . . .
N(13) N 0.1399(4) 0.0497(7) -0.0884(6) 0.051(2) Uani 1 4 d . . .
N(26) N 0.0846(4) 0.2700(6) 0.1086(5) 0.0413(17) Uani 1 4 d . . .
N(28) N 0.0581(4) -0.1062(7) 0.0630(6) 0.0460(18) Uani 1 4 d . . .
N(39) N 0.2873(3) 0.1990(5) 0.2478(4) 0.0241(12) Uani 1 4 d . . .
N(40) N 0.2628(4) -0.1554(5) 0.2067(5) 0.0283(14) Uani 1 4 d . . .
C(1) C 0.2465(5) -0.2097(7) 0.1210(6) 0.0354(18) Uani 1 4 d . . .
C(2) C 0.2967(5) -0.2751(6) 0.0977(6) 0.040(2) Uani 1 4 d . . .
C(3) C 0.3634(5) -0.2839(7) 0.1649(7) 0.044(2) Uani 1 4 d . . .
C(4) C 0.3816(4) -0.2288(6) 0.2516(6) 0.0348(18) Uani 1 4 d . . .
C(5) C 0.3298(4) -0.1621(6) 0.2712(6) 0.0273(15) Uani 1 4 d . . .
C(6) C 0.3406(4) -0.0975(6) 0.3596(5) 0.0245(14) Uani 1 4 d . . .
C(7) C 0.4064(4) -0.0883(6) 0.4322(6) 0.0305(16) Uani 1 4 d . . .
C(8) C 0.4144(4) -0.0246(6) 0.5146(6) 0.0346(18) Uani 1 4 d . . .
C(9) C 0.3539(4) 0.0326(6) 0.5232(6) 0.0313(16) Uani 1 4 d . . .
C(10) C 0.2889(4) 0.0234(6) 0.4502(6) 0.0279(15) Uani 1 4 d . . .
C(11) C 0.2801(4) -0.0393(6) 0.3665(6) 0.0262(15) Uani 1 4 d . . .
C(12) C 0.3616(5) 0.0993(8) 0.6121(7) 0.044(2) Uani 1 4 d . . .
C(13) C 0.1328(4) 0.0304(7) 0.3011(6) 0.0334(17) Uani 1 4 d . . .
C(14) C 0.1076(4) -0.0887(7) 0.1305(6) 0.0331(17) Uani 1 4 d . . .
C(15) C 0.2618(4) 0.2586(6) 0.3066(6) 0.0324(17) Uani 1 4 d . . .
C(16) C 0.3063(5) 0.2989(6) 0.3939(6) 0.0359(18) Uani 1 4 d . . .
C(17) C 0.3788(5) 0.2785(6) 0.4201(6) 0.0355(18) Uani 1 4 d . . .
C(18) C 0.4040(4) 0.2165(6) 0.3590(6) 0.0328(17) Uani 1 4 d . . .
C(19) C 0.3578(4) 0.1747(6) 0.2724(5) 0.0248(14) Uani 1 4 d . . .
C(20) C 0.3765(4) 0.1035(6) 0.2026(5) 0.0249(15) Uani 1 4 d . . .
C(21) C 0.4462(4) 0.0687(6) 0.2160(7) 0.0363(19) Uani 1 4 d . . .
C(22) C 0.4615(4) -0.0002(7) 0.1520(6) 0.0362(18) Uani 1 4 d . . .
C(23) C 0.4054(4) -0.0376(6) 0.0686(6) 0.0305(17) Uani 1 4 d . . .
C(24) C 0.3361(4) -0.0027(6) 0.0572(6) 0.0283(16) Uani 1 4 d . . .
C(25) C 0.3197(4) 0.0693(5) 0.1229(5) 0.0246(15) Uani 1 4 d . . .
C(26) C 0.4210(5) -0.1149(8) -0.0029(7) 0.046(2) Uani 1 4 d . . .
C(27) C 0.1730(5) 0.0789(7) -0.0120(6) 0.0341(18) Uani 1 4 d . . .
C(28) C 0.1348(4) 0.2200(7) 0.1134(6) 0.0326(17) Uani 1 4 d . . .
C(29) C -0.1204(6) 0.4218(8) -0.1543(9) 0.057(3) Uani 1 4 d . . .
C(30) C -0.1052(8) 0.4308(11) -0.0450(10) 0.088(5) Uani 1 4 d . . .
C(31) C -0.1894(7) 0.4573(13) -0.2196(14) 0.120(7) Uani 1 4 d . . .
H(1) H 0.19987 -0.20307 0.07584 0.0424 Uiso 1 4 calc R . .
H(2) H 0.2851 -0.31238 0.0372 0.0478 Uiso 1 4 calc R . .
H(3) H 0.39788 -0.32959 0.15088 0.0523 Uiso 1 4 calc R . .
H(4) H 0.42808 -0.23552 0.29729 0.0418 Uiso 1 4 calc R . .
H(7) H 0.44651 -0.12621 0.42526 0.0366 Uiso 1 4 calc R . .
H(8) H 0.45935 -0.01947 0.56403 0.0416 Uiso 1 4 calc R . .
H(10) H 0.24881 0.06127 0.4572 0.0335 Uiso 1 4 calc R . .
H(12A) H 0.4111 0.09578 0.65498 0.0533 Uiso 1 4 calc R . .
H(12B) H 0.34889 0.17569 0.59349 0.0533 Uiso 1 4 calc R . .
H(12C) H 0.32977 0.07035 0.64621 0.0533 Uiso 1 4 calc R . .
H(15) H 0.21204 0.27357 0.28825 0.0389 Uiso 1 4 calc R . .
H(16) H 0.28728 0.34016 0.43544 0.0431 Uiso 1 4 calc R . .
H(17) H 0.41048 0.30686 0.47901 0.0426 Uiso 1 4 calc R . .
H(18) H 0.45374 0.20176 0.37599 0.0393 Uiso 1 4 calc R . .
H(21) H 0.48369 0.09361 0.27101 0.0435 Uiso 1 4 calc R . .
H(22) H 0.50921 -0.0236 0.16241 0.0435 Uiso 1 4 calc R . .
H(24) H 0.29832 -0.02853 0.00294 0.0340 Uiso 1 4 calc R . .
H(26A) H 0.47237 -0.13002 0.01695 0.0552 Uiso 1 4 calc R . .
H(26B) H 0.39491 -0.18362 -0.00465 0.0552 Uiso 1 4 calc R . .
H(26C) H 0.40589 -0.08144 -0.06765 0.0552 Uiso 1 4 calc R . .
H(30A) H -0.14527 0.46751 -0.03166 0.1055 Uiso 1 4 calc R . .
H(30B) H -0.09907 0.35727 -0.01634 0.1055 Uiso 1 4 calc R . .
H(30C) H -0.06147 0.47346 -0.01659 0.1055 Uiso 1 4 calc R . .
H(31A) H -0.21745 0.48985 -0.18165 0.1441 Uiso 1 4 calc R . .
H(31B) H -0.18206 0.51192 -0.26508 0.1441 Uiso 1 4 calc R . .
H(31C) H -0.215 0.39408 -0.25592 0.1441 Uiso 1 4 calc R . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
K K 0.2009 0.2494
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N(40) Pt(1) C(11) 80.9(3) yes . . .
N(40) Pt(1) C(13) 174.8(3) yes . . .
N(40) Pt(1) C(14) 95.7(3) yes . . .
C(11) Pt(1) C(13) 94.1(3) yes . . .
C(11) Pt(1) C(14) 176.3(3) yes . . .
C(13) Pt(1) C(14) 89.3(3) yes . . .
N(39) Pt(2) C(25) 80.2(3) yes . . .
N(39) Pt(2) C(27) 175.3(3) yes . . .
N(39) Pt(2) C(28) 95.8(3) yes . . .
C(25) Pt(2) C(27) 95.5(3) yes . . .
C(25) Pt(2) C(28) 174.7(3) yes . . .
C(27) Pt(2) C(28) 88.4(3) yes . . .
O(1) K(1) O(2) 62.6(2) yes 4_555 . .
O(1) K(1) N(6) 69.1(2) yes 4_555 . .
O(1) K(1) N(13) 78.9(3) yes 4_555 . 3_555
O(1) K(1) N(26) 119.8(2) yes 4_555 . .
O(1) K(1) N(28) 144.7(2) yes 4_555 . 3_555
O(2) K(1) N(6) 123.1(2) yes . . .
O(2) K(1) N(13) 74.2(2) yes . . 3_555
O(2) K(1) N(26) 100.10(19) yes . . .
O(2) K(1) N(28) 84.5(2) yes . . 3_555
N(6) K(1) N(13) 124.0(2) yes . . 3_555
N(6) K(1) N(26) 79.0(2) yes . . .
N(6) K(1) N(28) 145.6(3) yes . . 3_555
N(13) K(1) N(26) 156.0(2) yes 3_555 . .
N(13) K(1) N(28) 80.2(2) yes 3_555 . 3_555
N(26) K(1) N(28) 76.0(2) yes . . 3_555
O(1) K(2) O(3) 78.6(3) yes . . .
O(1) K(2) N(6) 75.4(2) yes . . 4_554
O(1) K(2) N(13) 158.4(2) yes . . .
O(1) K(2) N(26) 108.3(2) yes . . .
O(1) K(2) N(28) 85.2(3) yes . . 3_555
O(3) K(2) N(6) 90.1(3) yes . . 4_554
O(3) K(2) N(13) 80.1(3) yes . . .
O(3) K(2) N(26) 165.6(3) yes . . .
O(3) K(2) N(28) 87.5(3) yes . . 3_555
N(6) K(2) N(13) 108.1(3) yes 4_554 . .
N(6) K(2) N(26) 103.7(2) yes 4_554 . .
N(6) K(2) N(28) 160.5(2) yes 4_554 . 3_555
N(13) K(2) N(26) 91.8(2) yes . . .
N(13) K(2) N(28) 90.6(2) yes . . 3_555
N(26) K(2) N(28) 80.7(2) yes . . 3_555
K(1) O(1) K(2) 86.8(3) yes 4_554 . .
K(1) O(1) C(29) 141.1(7) yes 4_554 . .
K(2) O(1) C(29) 130.2(8) yes . . .
K(1) N(6) K(2) 89.2(2) yes . . 4_555
K(1) N(6) C(13) 95.3(5) yes . . .
K(2) N(6) C(13) 160.0(7) yes 4_555 . .
K(1) N(13) K(2) 89.8(2) yes 3_555 . .
K(1) N(13) C(27) 128.9(8) yes 3_555 . .
K(2) N(13) C(27) 90.0(6) yes . . .
K(1) N(26) K(2) 94.87(19) yes . . .
K(1) N(26) C(28) 103.9(6) yes . . .
K(2) N(26) C(28) 88.2(6) yes . . .
K(1) N(28) K(2) 108.1(2) yes 3_555 . 3_555
K(1) N(28) C(14) 137.4(8) yes 3_555 . .
K(2) N(28) C(14) 112.3(7) yes 3_555 . .
Pt(2) N(39) C(15) 123.7(5) yes . . .
Pt(2) N(39) C(19) 115.4(5) yes . . .
C(15) N(39) C(19) 120.9(6) yes . . .
Pt(1) N(40) C(1) 124.6(5) yes . . .
Pt(1) N(40) C(5) 115.5(5) yes . . .
C(1) N(40) C(5) 119.9(7) yes . . .
N(40) C(1) C(2) 121.4(7) yes . . .
C(1) C(2) C(3) 117.9(8) yes . . .
C(2) C(3) C(4) 121.9(9) yes . . .
C(3) C(4) C(5) 118.2(7) yes . . .
N(40) C(5) C(4) 120.6(7) yes . . .
N(40) C(5) C(6) 114.2(7) yes . . .
C(4) C(5) C(6) 125.2(6) yes . . .
C(5) C(6) C(7) 123.2(7) yes . . .
C(5) C(6) C(11) 116.1(6) yes . . .
C(7) C(6) C(11) 120.7(7) yes . . .
C(6) C(7) C(8) 121.3(8) yes . . .
C(7) C(8) C(9) 118.6(7) yes . . .
C(8) C(9) C(10) 119.5(7) yes . . .
C(8) C(9) C(12) 119.0(7) yes . . .
C(10) C(9) C(12) 121.5(8) yes . . .
C(9) C(10) C(11) 122.7(8) yes . . .
Pt(1) C(11) C(6) 113.3(5) yes . . .
Pt(1) C(11) C(10) 129.4(6) yes . . .
C(6) C(11) C(10) 117.3(6) yes . . .
Pt(1) C(13) N(6) 178.0(7) yes . . .
Pt(1) C(14) N(28) 178.9(9) yes . . .
N(39) C(15) C(16) 121.2(8) yes . . .
C(15) C(16) C(17) 119.5(9) yes . . .
C(16) C(17) C(18) 118.5(7) yes . . .
C(17) C(18) C(19) 121.0(7) yes . . .
N(39) C(19) C(18) 118.8(7) yes . . .
N(39) C(19) C(20) 114.1(6) yes . . .
C(18) C(19) C(20) 127.0(7) yes . . .
C(19) C(20) C(21) 122.5(6) yes . . .
C(19) C(20) C(25) 115.9(7) yes . . .
C(21) C(20) C(25) 121.6(7) yes . . .
C(20) C(21) C(22) 121.1(7) yes . . .
C(21) C(22) C(23) 119.9(8) yes . . .
C(22) C(23) C(24) 118.0(8) yes . . .
C(22) C(23) C(26) 120.8(7) yes . . .
C(24) C(23) C(26) 121.2(7) yes . . .
C(23) C(24) C(25) 122.6(6) yes . . .
Pt(2) C(25) C(20) 114.0(6) yes . . .
Pt(2) C(25) C(24) 129.1(5) yes . . .
C(20) C(25) C(24) 116.8(7) yes . . .
Pt(2) C(27) N(13) 175.8(8) yes . . .
Pt(2) C(28) N(26) 176.4(8) yes . . .
O(1) C(29) C(30) 122.6(10) yes . . .
O(1) C(29) C(31) 117.7(13) yes . . .
C(30) C(29) C(31) 119.5(13) yes . . .
N(40) C(1) H(1) 119.288 no . . .
C(2) C(1) H(1) 119.285 no . . .
C(1) C(2) H(2) 121.046 no . . .
C(3) C(2) H(2) 121.035 no . . .
C(2) C(3) H(3) 119.063 no . . .
C(4) C(3) H(3) 119.076 no . . .
C(3) C(4) H(4) 120.871 no . . .
C(5) C(4) H(4) 120.885 no . . .
C(6) C(7) H(7) 119.344 no . . .
C(8) C(7) H(7) 119.342 no . . .
C(7) C(8) H(8) 120.722 no . . .
C(9) C(8) H(8) 120.717 no . . .
C(9) C(10) H(10) 118.677 no . . .
C(11) C(10) H(10) 118.670 no . . .
C(9) C(12) H(12A) 109.469 no . . .
C(9) C(12) H(12B) 109.470 no . . .
C(9) C(12) H(12C) 109.481 no . . .
H(12A) C(12) H(12B) 109.465 no . . .
H(12A) C(12) H(12C) 109.471 no . . .
H(12B) C(12) H(12C) 109.472 no . . .
N(39) C(15) H(15) 119.381 no . . .
C(16) C(15) H(15) 119.385 no . . .
C(15) C(16) H(16) 120.278 no . . .
C(17) C(16) H(16) 120.260 no . . .
C(16) C(17) H(17) 120.761 no . . .
C(18) C(17) H(17) 120.778 no . . .
C(17) C(18) H(18) 119.490 no . . .
C(19) C(18) H(18) 119.486 no . . .
C(20) C(21) H(21) 119.453 no . . .
C(22) C(21) H(21) 119.450 no . . .
C(21) C(22) H(22) 120.075 no . . .
C(23) C(22) H(22) 120.069 no . . .
C(23) C(24) H(24) 118.718 no . . .
C(25) C(24) H(24) 118.720 no . . .
C(23) C(26) H(26A) 109.470 no . . .
C(23) C(26) H(26B) 109.469 no . . .
C(23) C(26) H(26C) 109.470 no . . .
H(26A) C(26) H(26B) 109.469 no . . .
H(26A) C(26) H(26C) 109.476 no . . .
H(26B) C(26) H(26C) 109.473 no . . .
C(29) C(30) H(30A) 109.473 no . . .
C(29) C(30) H(30B) 109.468 no . . .
C(29) C(30) H(30C) 109.465 no . . .
H(30A) C(30) H(30B) 109.474 no . . .
H(30A) C(30) H(30C) 109.479 no . . .
H(30B) C(30) H(30C) 109.469 no . . .
C(29) C(31) H(31A) 109.468 no . . .
C(29) C(31) H(31B) 109.476 no . . .
C(29) C(31) H(31C) 109.471 no . . .
H(31A) C(31) H(31B) 109.471 no . . .
H(31A) C(31) H(31C) 109.462 no . . .
H(31B) C(31) H(31C) 109.479 no . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt(1) N(40) 2.056(7) yes . .
Pt(1) C(11) 2.018(7) yes . .
Pt(1) C(13) 1.926(9) yes . .
Pt(1) C(14) 2.022(7) yes . .
Pt(2) N(39) 2.061(5) yes . .
Pt(2) C(25) 2.023(8) yes . .
Pt(2) C(27) 1.950(8) yes . .
Pt(2) C(28) 2.032(9) yes . .
K(1) O(1) 2.996(11) yes . 4_555
K(1) O(2) 3.023(7) yes . .
K(1) N(6) 2.981(7) yes . .
K(1) N(13) 2.814(8) yes . 3_555
K(1) N(26) 3.157(8) yes . .
K(1) N(28) 2.843(8) yes . 3_555
K(2) O(1) 2.831(8) yes . .
K(2) O(3) 2.703(9) yes . .
K(2) N(6) 2.715(9) yes . 4_554
K(2) N(13) 3.024(9) yes . .
K(2) N(26) 2.974(8) yes . .
K(2) N(28) 2.738(9) yes . 3_555
O(1) C(29) 1.205(17) yes . .
N(6) C(13) 1.162(13) yes . .
N(13) C(27) 1.150(11) yes . .
N(26) C(28) 1.147(11) yes . .
N(28) C(14) 1.163(10) yes . .
N(39) C(15) 1.337(11) yes . .
N(39) C(19) 1.356(9) yes . .
N(40) C(1) 1.355(10) yes . .
N(40) C(5) 1.359(9) yes . .
C(1) C(2) 1.395(14) yes . .
C(2) C(3) 1.372(12) yes . .
C(3) C(4) 1.371(13) yes . .
C(4) C(5) 1.404(12) yes . .
C(5) C(6) 1.463(11) yes . .
C(6) C(7) 1.394(9) yes . .
C(6) C(11) 1.419(11) yes . .
C(7) C(8) 1.392(12) yes . .
C(8) C(9) 1.424(12) yes . .
C(9) C(10) 1.385(10) yes . .
C(9) C(12) 1.491(13) yes . .
C(10) C(11) 1.399(11) yes . .
C(15) C(16) 1.383(11) yes . .
C(16) C(17) 1.382(12) yes . .
C(17) C(18) 1.373(13) yes . .
C(18) C(19) 1.395(10) yes . .
C(19) C(20) 1.467(11) yes . .
C(20) C(21) 1.394(11) yes . .
C(20) C(25) 1.396(9) yes . .
C(21) C(22) 1.355(13) yes . .
C(22) C(23) 1.431(10) yes . .
C(23) C(24) 1.394(11) yes . .
C(23) C(26) 1.503(14) yes . .
C(24) C(25) 1.407(11) yes . .
C(29) C(30) 1.52(2) yes . .
C(29) C(31) 1.457(17) yes . .
C(1) H(1) 0.950 no . .
C(2) H(2) 0.950 no . .
C(3) H(3) 0.950 no . .
C(4) H(4) 0.950 no . .
C(7) H(7) 0.950 no . .
C(8) H(8) 0.950 no . .
C(10) H(10) 0.950 no . .
C(12) H(12A) 0.980 no . .
C(12) H(12B) 0.980 no . .
C(12) H(12C) 0.980 no . .
C(15) H(15) 0.950 no . .
C(16) H(16) 0.950 no . .
C(17) H(17) 0.950 no . .
C(18) H(18) 0.950 no . .
C(21) H(21) 0.950 no . .
C(22) H(22) 0.950 no . .
C(24) H(24) 0.950 no . .
C(26) H(26A) 0.980 no . .
C(26) H(26B) 0.980 no . .
C(26) H(26C) 0.980 no . .
C(30) H(30A) 0.980 no . .
C(30) H(30B) 0.980 no . .
C(30) H(30C) 0.980 no . .
C(31) H(31A) 0.980 no . .
C(31) H(31B) 0.980 no . .
C(31) H(31C) 0.980 no . .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pt(1) Pt(2) 3.2785(7) no . .
K(1) O(3) 3.110(11) no . 4_555
K(1) N(28) 3.326(9) no . .
K(1) C(14) 3.457(9) no . .
O(2) O(3) 3.019(11) no . 4_555
O(2) C(1) 3.313(9) no . 3_555
O(2) C(2) 3.466(9) no . 3_555
O(3) N(6) 3.390(13) no . 3_555
O(3) N(26) 2.840(14) no . 4_554
O(3) C(13) 3.349(13) no . 3_555
O(3) C(14) 3.562(14) no . 3_555
N(28) N(28) 3.558(11) no . 3_555
N(39) C(11) 3.405(9) no . .
N(39) C(17) 2.756(9) no . .
N(40) C(3) 2.744(13) no . .
N(40) C(24) 3.500(11) no . .
N(40) C(25) 3.334(10) no . .
C(1) C(4) 2.750(10) no . .
C(1) C(14) 3.156(13) no . .
C(1) C(24) 3.375(12) no . .
C(2) C(5) 2.760(12) no . .
C(2) C(24) 3.504(11) no . .
C(3) C(23) 3.522(12) no . .
C(4) C(7) 3.038(12) no . .
C(5) C(20) 3.593(11) no . .
C(5) C(25) 3.516(10) no . .
C(6) C(9) 2.798(11) no . .
C(6) C(20) 3.567(11) no . .
C(7) C(10) 2.772(12) no . .
C(8) C(11) 2.842(10) no . .
C(9) C(17) 3.457(12) no . .
C(10) C(13) 3.157(10) no . .
C(10) C(15) 3.485(11) no . .
C(10) C(16) 3.500(11) no . .
C(11) C(19) 3.514(11) no . .
C(13) C(28) 3.582(12) no . .
C(14) C(27) 3.436(13) no . .
C(15) C(18) 2.717(11) no . .
C(15) C(28) 3.150(10) no . .
C(16) C(19) 2.751(13) no . .
C(16) C(24) 3.356(11) no . 4_555
C(18) C(21) 3.056(13) no . .
C(20) C(23) 2.788(12) no . .
C(21) C(24) 2.762(10) no . .
C(22) C(25) 2.825(11) no . .
C(24) C(27) 3.212(11) no . .
Pt(1) O(2) 3.436(7) no . 2_545
O(2) Pt(1) 3.436(7) no . 2_555
N(6) C(30) 3.567(17) no . 2_545
N(13) C(31) 3.42(2) no . 2_544
C(3) C(8) 3.551(14) no . 4_544
C(8) C(3) 3.551(14) no . 4_545
C(8) C(8) 3.587(13) no . 3_656
C(30) N(6) 3.567(17) no . 2_555
C(31) N(13) 3.42(2) no . 2_554
Pt(1) H(1) 3.1095 no . .
Pt(1) H(10) 3.2195 no . .
Pt(2) H(12B) 3.4293 no . 4_554
Pt(2) H(15) 3.0767 no . .
Pt(2) H(16) 3.2355 no . 4_554
Pt(2) H(24) 3.2259 no . .
O(1) H(30A) 3.1619 no . .
O(1) H(30B) 2.6804 no . .
O(1) H(30C) 2.6804 no . .
O(1) H(31A) 3.0758 no . .
O(1) H(31B) 2.5503 no . .
O(1) H(31C) 2.5503 no . .
O(2) H(1) 2.6174 no . 3_555
O(2) H(2) 2.9524 no . 3_555
O(2) H(30A) 3.5396 no . .
O(2) H(30B) 2.8407 no . .
O(2) H(31C) 3.0237 no . 4_555
O(3) H(30B) 3.2179 no . 4_554
O(3) H(30C) 3.5392 no . 4_554
N(6) H(10) 3.0188 no . .
N(6) H(15) 3.4697 no . .
N(13) H(15) 3.3899 no . 4_554
N(13) H(16) 3.1230 no . 4_554
N(13) H(24) 3.1345 no . .
N(26) H(15) 2.9960 no . .
N(28) H(1) 2.9890 no . .
N(28) H(30B) 3.2923 no . 3_555
N(39) H(12B) 3.2470 no . 4_554
N(39) H(12C) 3.4010 no . 4_554
N(39) H(16) 3.2220 no . .
N(39) H(18) 3.2232 no . .
N(40) H(2) 3.2549 no . .
N(40) H(4) 3.2575 no . .
N(40) H(24) 3.5968 no . .
N(40) H(31C) 3.2102 no . 3_555
C(1) H(3) 3.2307 no . .
C(1) H(24) 3.1579 no . .
C(1) H(30B) 3.3503 no . 3_555
C(1) H(31C) 3.1697 no . 3_555
C(2) H(4) 3.2546 no . .
C(2) H(24) 3.3113 no . .
C(2) H(26B) 3.0053 no . .
C(2) H(31A) 3.4638 no . 3_555
C(2) H(31C) 3.5101 no . 3_555
C(3) H(1) 3.2287 no . .
C(3) H(26B) 2.9840 no . .
C(4) H(2) 3.2554 no . .
C(4) H(7) 2.7407 no . .
C(5) H(1) 3.2037 no . .
C(5) H(3) 3.2414 no . .
C(5) H(7) 2.6902 no . .
C(5) H(31C) 3.5886 no . 3_555
C(6) H(4) 2.7611 no . .
C(6) H(8) 3.2869 no . .
C(6) H(10) 3.2653 no . .
C(7) H(4) 2.7873 no . .
C(8) H(10) 3.2800 no . .
C(8) H(12A) 2.5285 no . .
C(8) H(12B) 3.1449 no . .
C(8) H(12C) 3.1305 no . .
C(9) H(7) 3.2810 no . .
C(10) H(8) 3.2869 no . .
C(10) H(12A) 3.2999 no . .
C(10) H(12B) 2.7597 no . .
C(10) H(12C) 2.7597 no . .
C(11) H(7) 3.2969 no . .
C(12) H(8) 2.6767 no . .
C(12) H(10) 2.6562 no . .
C(12) H(17) 3.4998 no . .
C(13) H(10) 2.6893 no . .
C(13) H(15) 3.3852 no . .
C(14) H(1) 2.6094 no . .
C(15) H(10) 3.3140 no . .
C(15) H(17) 3.2519 no . .
C(16) H(10) 3.3455 no . .
C(16) H(12B) 3.1324 no . .
C(16) H(18) 3.2277 no . .
C(16) H(24) 3.2456 no . 4_555
C(17) H(12B) 3.0321 no . .
C(17) H(15) 3.2435 no . .
C(18) H(16) 3.2307 no . .
C(18) H(21) 2.7603 no . .
C(19) H(12B) 3.1324 no . 4_554
C(19) H(12C) 3.5622 no . 4_554
C(19) H(15) 3.1952 no . .
C(19) H(17) 3.2700 no . .
C(19) H(21) 2.6806 no . .
C(20) H(12B) 3.0843 no . 4_554
C(20) H(18) 2.7682 no . .
C(20) H(22) 3.2516 no . .
C(20) H(24) 3.2462 no . .
C(21) H(18) 2.7975 no . .
C(22) H(17) 3.3577 no . 4_554
C(22) H(24) 3.2806 no . .
C(22) H(26A) 2.5804 no . .
C(22) H(26B) 3.1632 no . .
C(22) H(26C) 3.1824 no . .
C(23) H(16) 3.4818 no . 4_554
C(23) H(17) 3.1148 no . 4_554
C(23) H(21) 3.2719 no . .
C(24) H(16) 2.6270 no . 4_554
C(24) H(17) 3.1947 no . 4_554
C(24) H(22) 3.2834 no . .
C(24) H(26A) 3.3151 no . .
C(24) H(26B) 2.7721 no . .
C(24) H(26C) 2.7720 no . .
C(25) H(12B) 3.2159 no . 4_554
C(25) H(16) 2.8150 no . 4_554
C(25) H(17) 3.4956 no . 4_554
C(25) H(21) 3.2841 no . .
C(26) H(3) 3.5623 no . .
C(26) H(22) 2.7172 no . .
C(26) H(24) 2.6673 no . .
C(27) H(16) 2.7818 no . 4_554
C(27) H(24) 2.7472 no . .
C(28) H(15) 2.5966 no . .
C(29) H(1) 3.4651 no . 3_555
C(30) H(1) 3.2986 no . 3_555
C(30) H(31A) 2.5653 no . .
C(30) H(31B) 3.2268 no . .
C(30) H(31C) 3.1730 no . .
C(31) H(30A) 2.5895 no . .
C(31) H(30B) 3.1681 no . .
C(31) H(30C) 3.2223 no . .
H(1) H(2) 2.3495 no . .
H(1) H(24) 3.2756 no . .
H(1) H(30A) 3.3969 no . 3_555
H(1) H(30B) 2.6751 no . 3_555
H(1) H(31C) 3.4423 no . 3_555
H(2) H(3) 2.3234 no . .
H(2) H(24) 3.5190 no . .
H(2) H(26B) 2.8928 no . .
H(2) H(30A) 3.3268 no . 3_555
H(2) H(31A) 3.5543 no . 3_555
H(3) H(4) 2.3201 no . .
H(3) H(26B) 2.8604 no . .
H(4) H(7) 2.2203 no . .
H(7) H(8) 2.3431 no . .
H(8) H(12A) 2.3281 no . .
H(8) H(12B) 3.3458 no . .
H(8) H(12C) 3.3312 no . .
H(10) H(12A) 3.5861 no . .
H(10) H(12B) 2.6999 no . .
H(10) H(12C) 2.7044 no . .
H(10) H(15) 3.4806 no . .
H(10) H(16) 3.5213 no . .
H(12B) H(16) 2.9995 no . .
H(12B) H(17) 2.8417 no . .
H(15) H(16) 2.3280 no . .
H(16) H(17) 2.3469 no . .
H(16) H(24) 2.4800 no . 4_555
H(17) H(18) 2.3270 no . .
H(17) H(24) 3.5806 no . 4_555
H(17) H(26C) 3.4123 no . 4_555
H(18) H(21) 2.2315 no . .
H(21) H(22) 2.2984 no . .
H(22) H(26A) 2.3868 no . .
H(22) H(26B) 3.3639 no . .
H(22) H(26C) 3.3900 no . .
H(24) H(26A) 3.5972 no . .
H(24) H(26B) 2.7129 no . .
H(24) H(26C) 2.7115 no . .
H(30A) H(31A) 2.2087 no . .
H(30A) H(31B) 3.2763 no . .
H(30A) H(31C) 3.2326 no . .
H(30B) H(31A) 3.2067 no . .
H(30B) H(31C) 3.5339 no . .
H(30C) H(31A) 3.2545 no . .
N(6) H(30A) 3.1001 no . 2_545
N(6) H(30C) 3.2565 no . 2_545
N(13) H(31B) 2.5585 no . 2_544
N(26) H(30C) 3.3756 no . 3_565
C(3) H(12C) 3.5500 no . 4_544
C(3) H(21) 3.2302 no . 2_645
C(4) H(21) 3.5248 no . 2_645
C(4) H(26C) 3.4158 no . 4_545
C(6) H(2) 3.2914 no . 4_545
C(6) H(26B) 3.2894 no . 4_545
C(7) H(2) 3.4395 no . 4_545
C(7) H(3) 3.3818 no . 4_545
C(7) H(8) 2.9440 no . 3_656
C(7) H(18) 3.5249 no . 3_656
C(7) H(26B) 2.9600 no . 4_545
C(8) H(2) 3.3328 no . 4_545
C(8) H(3) 2.7542 no . 4_545
C(8) H(7) 3.1889 no . 3_656
C(8) H(8) 3.0986 no . 3_656
C(8) H(18) 3.3687 no . 3_656
C(8) H(21) 3.2357 no . 3_656
C(8) H(26B) 3.5807 no . 4_545
C(9) H(2) 3.0450 no . 4_545
C(9) H(3) 3.0493 no . 4_545
C(10) H(2) 2.8787 no . 4_545
C(10) H(30A) 3.4687 no . 2_545
C(11) H(2) 3.0439 no . 4_545
C(12) H(3) 3.3762 no . 4_545
C(12) H(22) 3.5756 no . 3_656
C(12) H(31A) 3.5656 no . 2_545
C(13) H(30A) 3.3643 no . 2_545
C(15) H(31A) 3.5305 no . 3_565
C(15) H(31B) 3.1739 no . 3_565
C(16) H(31B) 3.4549 no . 3_565
C(17) H(26A) 3.0018 no . 2_655
C(18) H(8) 3.5198 no . 3_656
C(18) H(26A) 3.1495 no . 2_655
C(21) H(3) 3.3137 no . 2_655
C(21) H(4) 3.4934 no . 2_655
C(21) H(8) 3.2020 no . 3_656
C(21) H(12A) 3.4818 no . 3_656
C(22) H(12A) 3.3279 no . 3_656
C(22) H(26A) 3.5019 no . 3_655
C(22) H(26C) 3.3727 no . 3_655
C(26) H(4) 3.4651 no . 4_544
C(26) H(7) 3.4121 no . 4_544
C(26) H(17) 3.3718 no . 2_645
C(26) H(18) 3.4096 no . 2_645
C(26) H(22) 3.4819 no . 3_655
C(27) H(31B) 3.3951 no . 2_544
C(30) H(30C) 3.3360 no . 3_565
C(31) H(12C) 3.5474 no . 2_555
C(31) H(15) 3.4181 no . 3_565
H(2) C(6) 3.2914 no . 4_544
H(2) C(7) 3.4395 no . 4_544
H(2) C(8) 3.3328 no . 4_544
H(2) C(9) 3.0450 no . 4_544
H(2) C(10) 2.8787 no . 4_544
H(2) C(11) 3.0439 no . 4_544
H(2) H(10) 3.2481 no . 4_544
H(2) H(12C) 3.5067 no . 4_544
H(3) C(7) 3.3818 no . 4_544
H(3) C(8) 2.7542 no . 4_544
H(3) C(9) 3.0493 no . 4_544
H(3) C(12) 3.3762 no . 4_544
H(3) C(21) 3.3137 no . 2_645
H(3) H(8) 2.7236 no . 4_544
H(3) H(12A) 3.2562 no . 4_544
H(3) H(12C) 3.2216 no . 4_544
H(3) H(18) 3.0988 no . 2_645
H(3) H(21) 2.4397 no . 2_645
H(4) C(21) 3.4934 no . 2_645
H(4) C(26) 3.4651 no . 4_545
H(4) H(12A) 3.4748 no . 3_656
H(4) H(21) 3.0744 no . 2_645
H(4) H(26A) 3.4421 no . 4_545
H(4) H(26B) 3.2940 no . 4_545
H(4) H(26C) 3.0918 no . 4_545
H(7) C(8) 3.1889 no . 3_656
H(7) C(26) 3.4121 no . 4_545
H(7) H(8) 2.5403 no . 3_656
H(7) H(12A) 3.3863 no . 3_656
H(7) H(17) 3.5035 no . 3_656
H(7) H(18) 3.0740 no . 3_656
H(7) H(26A) 3.2312 no . 4_545
H(7) H(26B) 2.8474 no . 4_545
H(8) C(7) 2.9440 no . 3_656
H(8) C(8) 3.0986 no . 3_656
H(8) C(18) 3.5198 no . 3_656
H(8) C(21) 3.2020 no . 3_656
H(8) H(3) 2.7236 no . 4_545
H(8) H(7) 2.5403 no . 3_656
H(8) H(8) 2.8533 no . 3_656
H(8) H(18) 2.7749 no . 3_656
H(8) H(21) 2.4714 no . 3_656
H(10) H(2) 3.2481 no . 4_545
H(10) H(30A) 2.8374 no . 2_545
H(12A) C(21) 3.4818 no . 3_656
H(12A) C(22) 3.3279 no . 3_656
H(12A) H(3) 3.2562 no . 4_545
H(12A) H(4) 3.4748 no . 3_656
H(12A) H(7) 3.3863 no . 3_656
H(12A) H(21) 3.0647 no . 3_656
H(12A) H(22) 2.7627 no . 3_656
H(12C) C(3) 3.5500 no . 4_545
H(12C) C(31) 3.5474 no . 2_545
H(12C) H(2) 3.5067 no . 4_545
H(12C) H(3) 3.2216 no . 4_545
H(12C) H(22) 3.5434 no . 3_656
H(12C) H(31A) 2.6206 no . 2_545
H(15) C(31) 3.4181 no . 3_565
H(15) H(31A) 3.2916 no . 3_565
H(15) H(31B) 2.6801 no . 3_565
H(16) H(31B) 3.2297 no . 3_565
H(17) C(26) 3.3718 no . 2_655
H(17) H(7) 3.5035 no . 3_656
H(17) H(26A) 2.4207 no . 2_655
H(18) C(7) 3.5249 no . 3_656
H(18) C(8) 3.3687 no . 3_656
H(18) C(26) 3.4096 no . 2_655
H(18) H(3) 3.0988 no . 2_655
H(18) H(7) 3.0740 no . 3_656
H(18) H(8) 2.7749 no . 3_656
H(18) H(22) 3.5106 no . 2_655
H(18) H(26A) 2.7050 no . 2_655
H(18) H(26B) 3.2921 no . 2_655
H(21) C(3) 3.2302 no . 2_655
H(21) C(4) 3.5248 no . 2_655
H(21) C(8) 3.2357 no . 3_656
H(21) H(3) 2.4397 no . 2_655
H(21) H(4) 3.0744 no . 2_655
H(21) H(8) 2.4714 no . 3_656
H(21) H(12A) 3.0647 no . 3_656
H(22) C(12) 3.5756 no . 3_656
H(22) C(26) 3.4819 no . 3_655
H(22) H(12A) 2.7627 no . 3_656
H(22) H(12C) 3.5434 no . 3_656
H(22) H(18) 3.5106 no . 2_645
H(22) H(26A) 3.3187 no . 3_655
H(22) H(26C) 2.7928 no . 3_655
H(24) H(31B) 3.5227 no . 2_544
H(24) H(31C) 3.5653 no . 2_544
H(26A) C(17) 3.0018 no . 2_645
H(26A) C(18) 3.1495 no . 2_645
H(26A) C(22) 3.5019 no . 3_655
H(26A) H(4) 3.4421 no . 4_544
H(26A) H(7) 3.2312 no . 4_544
H(26A) H(17) 2.4207 no . 2_645
H(26A) H(18) 2.7050 no . 2_645
H(26A) H(22) 3.3187 no . 3_655
H(26A) H(26A) 3.4397 no . 3_655
H(26A) H(26C) 3.4426 no . 3_655
H(26B) C(6) 3.2894 no . 4_544
H(26B) C(7) 2.9600 no . 4_544
H(26B) C(8) 3.5807 no . 4_544
H(26B) H(4) 3.2940 no . 4_544
H(26B) H(7) 2.8474 no . 4_544
H(26B) H(18) 3.2921 no . 2_645
H(26C) C(4) 3.4158 no . 4_544
H(26C) C(22) 3.3727 no . 3_655
H(26C) H(4) 3.0918 no . 4_544
H(26C) H(22) 2.7928 no . 3_655
H(26C) H(26A) 3.4426 no . 3_655
H(30A) N(6) 3.1001 no . 2_555
H(30A) C(10) 3.4687 no . 2_555
H(30A) C(13) 3.3643 no . 2_555
H(30A) H(10) 2.8374 no . 2_555
H(30C) N(6) 3.2565 no . 2_555
H(30C) N(26) 3.3756 no . 3_565
H(30C) C(30) 3.3360 no . 3_565
H(30C) H(30C) 2.4089 no . 3_565
H(31A) C(12) 3.5656 no . 2_555
H(31A) C(15) 3.5305 no . 3_565
H(31A) H(12C) 2.6206 no . 2_555
H(31A) H(15) 3.2916 no . 3_565
H(31B) N(13) 2.5585 no . 2_554
H(31B) C(15) 3.1739 no . 3_565
H(31B) C(16) 3.4549 no . 3_565
H(31B) C(27) 3.3951 no . 2_554
H(31B) H(15) 2.6801 no . 3_565
H(31B) H(16) 3.2297 no . 3_565
H(31B) H(24) 3.5227 no . 2_554
H(31C) H(24) 3.5653 no . 2_554
