#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/90/4319091.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_4319091
loop_
_publ_author_name
'Tomona Yutaka'
'Ichiro Mori'
'Masato Kurihara'
'Jun Mizutani'
'Naoto Tamai'
'Tsuyoshi Kawai'
'Masahiro Irie'
'Hiroshi Nishihara'
_publ_section_title
;
 Photoluminescence Switching of Azobenzene-Conjugated Pt(II) Terpyridine
 Complexes by Trans-Cis Photoisomerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7143
_journal_page_last               7150
_journal_paper_doi               10.1021/ic0260116
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C80 H64 B2 N6 Pt '
_chemical_formula_sum            'C80 H64 B2 N6 Pt'
_chemical_formula_weight         1326.14
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2001-07-16
_audit_creation_method           'by CrystalStructure v2.00'
_cell_angle_alpha                93.119(11)
_cell_angle_beta                 95.885(5)
_cell_angle_gamma                100.354(2)
_cell_formula_units_Z            2
_cell_length_a                   10.932(2)
_cell_length_b                   11.586(3)
_cell_length_c                   25.709(13)
_cell_measurement_reflns_used    7627
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      0.8
_cell_volume                     3177.5(19)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.32
_diffrn_measured_fraction_theta_full 0.8463
_diffrn_measured_fraction_theta_max 0.6971
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17010
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.250
_exptl_absorpt_correction_T_max  0.000
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.25
_refine_diff_density_min         -3.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.627
_refine_ls_number_parameters     782
_refine_ls_number_reflns         8031
_refine_ls_R_factor_gt           0.1040
_refine_ls_shift/su_max          0.0860
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                7830
_reflns_number_total             10157
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic0260116_1.cif
_cod_data_source_block           '__PttpytpyAB.inf(JA027282I)'
_cod_original_cell_volume        3177.5(16)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C80 H64 B2 N6 Pt '
_cod_database_code               4319091
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.52401(6) 0.36058(6) 0.79428(3) 0.0418(2) Uani 1.00 1 d . . .
N1 N 0.6198(11) 0.5227(11) 0.7878(6) 0.036(4) Uani 1.00 1 d . . .
N2 N 0.4289(10) 0.4031(10) 0.7336(6) 0.034(4) Uani 1.00 1 d . . .
N3 N 0.3900(11) 0.2143(11) 0.7823(6) 0.039(4) Uani 1.00 1 d . . .
N4 N 0.6217(11) 0.3204(10) 0.8594(6) 0.033(4) Uani 1.00 1 d . . .
N5 N -0.066(1) 0.671(1) 0.5244(6) 0.052(5) Uani 1.00 1 d . . .
N6 N -0.184(2) 0.631(2) 0.5242(7) 0.058(5) Uani 1.00 1 d . . .
C1 C 0.728(1) 0.583(1) 0.8199(7) 0.040(5) Uani 1.00 1 d . . .
C2 C 0.787(1) 0.6957(13) 0.8114(8) 0.044(5) Uani 1.00 1 d . . .
C3 C 0.7372(13) 0.749(1) 0.7684(8) 0.042(5) Uani 1.00 1 d . . .
C4 C 0.634(2) 0.694(1) 0.7354(8) 0.048(5) Uani 1.00 1 d . . .
C5 C 0.5755(12) 0.5787(13) 0.7466(7) 0.035(4) Uani 1.00 1 d . . .
C6 C 0.460(1) 0.507(1) 0.7136(7) 0.040(5) Uani 1.00 1 d . . .
C7 C 0.390(2) 0.543(1) 0.6720(7) 0.040(5) Uani 1.00 1 d . . .
C8 C 0.276(2) 0.464(2) 0.6501(7) 0.042(5) Uani 1.00 1 d . . .
C9 C 0.244(2) 0.352(2) 0.6700(7) 0.052(6) Uani 1.00 1 d . . .
C10 C 0.321(2) 0.325(1) 0.7109(8) 0.049(6) Uani 1.00 1 d . . .
C11 C 0.302(1) 0.216(1) 0.7402(7) 0.040(5) Uani 1.00 1 d . . .
C12 C 0.201(1) 0.1181(13) 0.7275(8) 0.043(5) Uani 1.00 1 d . . .
C13 C 0.189(2) 0.026(2) 0.7579(8) 0.052(6) Uani 1.00 1 d . . .
C14 C 0.281(2) 0.024(1) 0.7985(9) 0.052(6) Uani 1.00 1 d . . .
C15 C 0.381(2) 0.113(1) 0.8103(8) 0.045(5) Uani 1.00 1 d . . .
C16 C 0.744(2) 0.295(2) 0.8611(8) 0.060(6) Uani 1.00 1 d . . .
C17 C 0.809(2) 0.275(2) 0.9067(9) 0.068(7) Uani 1.00 1 d . . .
C18 C 0.742(2) 0.270(2) 0.9535(9) 0.065(7) Uani 1.00 1 d . . .
C19 C 0.630(2) 0.294(2) 0.9523(8) 0.062(7) Uani 1.00 1 d . . .
C20 C 0.564(2) 0.318(2) 0.9061(7) 0.052(6) Uani 1.00 1 d . . .
C21 C 0.190(2) 0.507(2) 0.6115(8) 0.053(6) Uani 1.00 1 d . . .
C22 C 0.059(2) 0.468(2) 0.6137(7) 0.048(5) Uani 1.00 1 d . . .
C23 C -0.029(2) 0.519(2) 0.5835(8) 0.059(6) Uani 1.00 1 d . . .
C24 C 0.013(2) 0.603(2) 0.5505(7) 0.056(6) Uani 1.00 1 d . . .
C25 C 0.137(2) 0.641(2) 0.5459(8) 0.052(6) Uani 1.00 1 d . . .
C26 C 0.226(2) 0.590(2) 0.5776(7) 0.045(5) Uani 1.00 1 d . . .
C27 C -0.266(2) 0.701(2) 0.5032(7) 0.054(6) Uani 1.00 1 d . . .
C28 C -0.238(2) 0.820(2) 0.5032(8) 0.054(6) Uani 1.00 1 d . . .
C29 C -0.331(2) 0.883(2) 0.4862(8) 0.054(6) Uani 1.00 1 d . . .
C30 C -0.446(2) 0.826(2) 0.4652(8) 0.061(7) Uani 1.00 1 d . . .
C31 C -0.478(2) 0.701(2) 0.4661(8) 0.062(7) Uani 1.00 1 d . . .
C32 C -0.384(2) 0.638(2) 0.4844(9) 0.062(6) Uani 1.00 1 d . . .
C33 C 0.753(1) 0.2412(12) 0.6905(7) 0.037(5) Uani 1.00 1 d . . .
C34 C 0.847(2) 0.312(2) 0.7273(8) 0.049(5) Uani 1.00 1 d . . .
C35 C 0.872(2) 0.434(2) 0.7260(9) 0.065(7) Uani 1.00 1 d . . .
C36 C 0.799(2) 0.494(2) 0.6894(8) 0.050(6) Uani 1.00 1 d . . .
C37 C 0.704(2) 0.421(2) 0.6543(8) 0.050(5) Uani 1.00 1 d . . .
C38 C 0.684(2) 0.297(2) 0.6554(7) 0.050(6) Uani 1.00 1 d . . .
C39 C 0.611(2) 0.0228(13) 0.6591(7) 0.036(5) Uani 1.00 1 d . . .
C40 C 0.497(2) 0.056(2) 0.6655(7) 0.050(5) Uani 1.00 1 d . . .
C41 C 0.380(2) -0.002(2) 0.6404(8) 0.051(6) Uani 1.00 1 d . . .
C42 C 0.3746(12) -0.0948(11) 0.6123(5) 0.018(3) Uiso 1.00 1 d . . .
C43 C 0.485(2) -0.132(2) 0.5996(7) 0.047(4) Uiso 1.00 1 d . . .
C44 C 0.600(2) -0.080(1) 0.6229(8) 0.049(5) Uani 1.00 1 d . . .
C45 C 0.862(1) 0.0671(13) 0.6560(6) 0.035(4) Uani 1.00 1 d . . .
C46 C 0.901(2) 0.140(2) 0.6184(7) 0.050(5) Uani 1.00 1 d . . .
C47 C 0.997(2) 0.112(2) 0.5860(8) 0.058(6) Uani 1.00 1 d . . .
C48 C 1.038(2) 0.004(2) 0.5910(8) 0.053(6) Uani 1.00 1 d . . .
C49 C 0.994(2) -0.072(2) 0.6285(7) 0.047(5) Uani 1.00 1 d . . .
C50 C 0.908(1) -0.042(2) 0.6603(8) 0.045(5) Uani 1.00 1 d . . .
C51 C 0.757(2) 0.053(1) 0.7484(7) 0.043(5) Uani 1.00 1 d . . .
C52 C 0.877(2) 0.0570(13) 0.7773(7) 0.038(5) Uani 1.00 1 d . . .
C53 C 0.896(2) 0.026(2) 0.8290(7) 0.049(5) Uani 1.00 1 d . . .
C54 C 0.791(2) -0.014(2) 0.8561(7) 0.047(5) Uani 1.00 1 d . . .
C55 C 0.671(2) -0.018(1) 0.8287(7) 0.042(5) Uani 1.00 1 d . . .
C56 C 0.656(2) 0.014(1) 0.7769(7) 0.042(5) Uani 1.00 1 d . . .
C57 C 0.240(2) 0.510(1) 0.8783(7) 0.045(5) Uani 1.00 1 d . . .
C58 C 0.270(2) 0.462(2) 0.9235(8) 0.048(6) Uani 1.00 1 d . . .
C59 C 0.253(2) 0.340(2) 0.9289(9) 0.052(6) Uani 1.00 1 d . . .
C60 C 0.187(2) 0.263(2) 0.8850(9) 0.055(6) Uani 1.00 1 d . . .
C61 C 0.149(2) 0.309(2) 0.8381(9) 0.054(6) Uani 1.00 1 d . . .
C62 C 0.173(1) 0.430(1) 0.8331(8) 0.045(5) Uani 1.00 1 d . . .
C63 C 0.242(2) 0.694(1) 0.8157(7) 0.045(5) Uani 1.00 1 d . . .
C64 C 0.3431(13) 0.740(1) 0.7899(7) 0.036(4) Uani 1.00 1 d . . .
C65 C 0.331(2) 0.771(2) 0.7369(7) 0.053(6) Uani 1.00 1 d . . .
C66 C 0.214(2) 0.758(1) 0.7079(7) 0.044(5) Uani 1.00 1 d . . .
C67 C 0.110(2) 0.712(1) 0.7324(7) 0.045(5) Uani 1.00 1 d . . .
C68 C 0.119(2) 0.6825(13) 0.7851(7) 0.042(5) Uani 1.00 1 d . . .
C69 C 0.133(1) 0.691(1) 0.9051(7) 0.040(5) Uani 1.00 1 d . . .
C70 C 0.113(2) 0.811(2) 0.9067(8) 0.052(6) Uani 1.00 1 d . . .
C71 C 0.027(2) 0.851(2) 0.9380(8) 0.055(6) Uani 1.00 1 d . . .
C72 C -0.048(2) 0.771(2) 0.9678(9) 0.061(7) Uani 1.00 1 d . . .
C73 C -0.032(2) 0.655(2) 0.9644(8) 0.054(6) Uani 1.00 1 d . . .
C74 C 0.055(2) 0.614(2) 0.9337(8) 0.055(6) Uani 1.00 1 d . . .
C75 C 0.3865(13) 0.716(1) 0.9056(7) 0.037(4) Uani 1.00 1 d . . .
C76 C 0.412(1) 0.840(2) 0.9277(7) 0.042(5) Uani 1.00 1 d . . .
C77 C 0.528(1) 0.893(1) 0.9498(8) 0.049(5) Uani 1.00 1 d . . .
C78 C 0.625(2) 0.824(2) 0.9536(7) 0.045(4) Uiso 1.00 1 d . . .
C79 C 0.613(2) 0.720(2) 0.9314(7) 0.055(6) Uani 1.00 1 d . . .
C80 C 0.493(2) 0.662(1) 0.9068(7) 0.043(4) Uiso 1.00 1 d . . .
B1 B 0.743(2) 0.096(2) 0.6892(8) 0.033(5) Uani 1.00 1 d . . .
B2 B 0.246(2) 0.654(2) 0.8765(8) 0.041(6) Uani 1.00 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -2.013 8.802
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Pt1 . N2 . 80.0(5) yes
N1 . Pt1 . N3 . 161.2(6) yes
N2 . Pt1 . N3 . 81.4(6) yes
N1 . Pt1 . N4 . 99.2(5) yes
N2 . Pt1 . N4 . 178.0(5) yes
N3 . Pt1 . N4 . 99.3(5) yes
Pt1 . N1 . C1 . 127.6(11) yes
Pt1 . N1 . C5 . 114.9(10) yes
C1 . N1 . C5 . 117.5(13) yes
Pt1 . N2 . C6 . 121.7(11) yes
Pt1 . N2 . C10 . 119.1(10) yes
C6 . N2 . C10 . 119.2(14) yes
Pt1 . N3 . C11 . 113.8(10) yes
Pt1 . N3 . C15 . 127.5(12) yes
C11 . N3 . C15 . 118.6(13) yes
Pt1 . N4 . C16 . 124.1(11) yes
Pt1 . N4 . C20 . 117.3(11) yes
C16 . N4 . C20 . 118.6(15) yes
N6 . N5 . C24 . 114.2(15) yes
N5 . N6 . C27 . 116.4(16) yes
N1 . C1 . C2 . 122.5(16) yes
C1 . C2 . C3 . 117.4(16) yes
C2 . C3 . C4 . 122.3(15) yes
C3 . C4 . C5 . 117.7(16) yes
N1 . C5 . C4 . 122.5(14) yes
N1 . C5 . C6 . 114.2(12) yes
C4 . C5 . C6 . 123.3(15) yes
N2 . C6 . C5 . 109.3(14) yes
N2 . C6 . C7 . 122.9(15) yes
C5 . C6 . C7 . 127.6(14) yes
C6 . C7 . C8 . 117.9(14) yes
C7 . C8 . C9 . 119.8(15) yes
C7 . C8 . C21 . 118.9(15) yes
C9 . C8 . C21 . 121.1(16) yes
C8 . C9 . C10 . 117.5(17) yes
N2 . C10 . C9 . 122.7(15) yes
N2 . C10 . C11 . 110.1(16) yes
C9 . C10 . C11 . 127.1(18) yes
N3 . C11 . C10 . 115.6(15) yes
N3 . C11 . C12 . 119.6(14) yes
C10 . C11 . C12 . 124.8(17) yes
C11 . C12 . C13 . 120.5(18) yes
C12 . C13 . C14 . 118.5(17) yes
C13 . C14 . C15 . 122.5(18) yes
N3 . C15 . C14 . 120.0(18) yes
N4 . C16 . C17 . 122.0(18) yes
C16 . C17 . C18 . 116.6(18) yes
C17 . C18 . C19 . 121.5(20) yes
C18 . C19 . C20 . 122.2(20) yes
N4 . C20 . C19 . 118.9(17) yes
C8 . C21 . C22 . 116.9(16) yes
C8 . C21 . C26 . 124.1(18) yes
C22 . C21 . C26 . 118.8(17) yes
C21 . C22 . C23 . 119.9(16) yes
C22 . C23 . C24 . 118.9(18) yes
N5 . C24 . C23 . 122.9(19) yes
N5 . C24 . C25 . 113.4(16) yes
C23 . C24 . C25 . 123.0(19) yes
C24 . C25 . C26 . 117.5(16) yes
C21 . C26 . C25 . 121.8(16) yes
N6 . C27 . C28 . 124.5(19) yes
N6 . C27 . C32 . 113.8(18) yes
C28 . C27 . C32 . 121.5(19) yes
C27 . C28 . C29 . 119.9(18) yes
C28 . C29 . C30 . 120.9(19) yes
C29 . C30 . C31 . 119.4(17) yes
C30 . C31 . C32 . 119.0(18) yes
C27 . C32 . C31 . 118.8(20) yes
C34 . C33 . C38 . 118.4(14) yes
C34 . C33 . B1 . 117.4(15) yes
C38 . C33 . B1 . 124.0(15) yes
C33 . C34 . C35 . 120.3(19) yes
C34 . C35 . C36 . 121.7(20) yes
C35 . C36 . C37 . 116.3(16) yes
C36 . C37 . C38 . 121.0(17) yes
C33 . C38 . C37 . 122.2(17) yes
C40 . C39 . C44 . 113.9(16) yes
C40 . C39 . B1 . 121.9(15) yes
C44 . C39 . B1 . 124.2(14) yes
C39 . C40 . C41 . 125.0(19) yes
C40 . C41 . C42 . 118.9(17) yes
C41 . C42 . C43 . 120.9(15) yes
C42 . C43 . C44 . 122.0(16) yes
C39 . C44 . C43 . 118.8(16) yes
C46 . C45 . C50 . 119.1(15) yes
C46 . C45 . B1 . 118.6(14) yes
C50 . C45 . B1 . 121.4(13) yes
C45 . C46 . C47 . 119.9(17) yes
C46 . C47 . C48 . 118.9(17) yes
C47 . C48 . C49 . 120.8(17) yes
C48 . C49 . C50 . 119.6(17) yes
C45 . C50 . C49 . 121.4(16) yes
C52 . C51 . C56 . 113.5(16) yes
C52 . C51 . B1 . 121.9(14) yes
C56 . C51 . B1 . 124.5(16) yes
C51 . C52 . C53 . 125.1(16) yes
C52 . C53 . C54 . 119.3(18) yes
C53 . C54 . C55 . 117.1(17) yes
C54 . C55 . C56 . 121.5(15) yes
C51 . C56 . C55 . 123.4(17) yes
C58 . C57 . C62 . 117.6(15) yes
C58 . C57 . B2 . 121.5(16) yes
C62 . C57 . B2 . 119.3(16) yes
C57 . C58 . C59 . 124.2(19) yes
C58 . C59 . C60 . 117.3(18) yes
C59 . C60 . C61 . 120.4(16) yes
C60 . C61 . C62 . 120.9(17) yes
C57 . C62 . C61 . 119.3(18) yes
C64 . C63 . C68 . 115.2(16) yes
C64 . C63 . B2 . 127.0(16) yes
C68 . C63 . B2 . 117.8(14) yes
C63 . C64 . C65 . 123.2(16) yes
C64 . C65 . C66 . 121.4(16) yes
C65 . C66 . C67 . 117.4(17) yes
C66 . C67 . C68 . 122.5(17) yes
C63 . C68 . C67 . 120.3(16) yes
C70 . C69 . C74 . 115.3(15) yes
C70 . C69 . B2 . 120.6(13) yes
C74 . C69 . B2 . 123.8(14) yes
C69 . C70 . C71 . 122.4(17) yes
C70 . C71 . C72 . 120.3(18) yes
C71 . C72 . C73 . 117.4(18) yes
C72 . C73 . C74 . 123.0(17) yes
C69 . C74 . C73 . 121.5(17) yes
C76 . C75 . C80 . 114.8(14) yes
C76 . C75 . B2 . 120.9(13) yes
C80 . C75 . B2 . 123.9(15) yes
C75 . C76 . C77 . 121.1(15) yes
C76 . C77 . C78 . 118.5(16) yes
C77 . C78 . C79 . 123.5(18) yes
C78 . C79 . C80 . 119.3(17) yes
C75 . C80 . C79 . 122.0(16) yes
C33 . B1 . C39 . 113.4(13) yes
C33 . B1 . C45 . 105.2(12) yes
C39 . B1 . C45 . 109.0(13) yes
C33 . B1 . C51 . 110.8(13) yes
C39 . B1 . C51 . 107.6(13) yes
C45 . B1 . C51 . 110.9(13) yes
C57 . B2 . C63 . 111.5(14) yes
C57 . B2 . C69 . 109.1(13) yes
C63 . B2 . C69 . 111.3(15) yes
C57 . B2 . C75 . 105.5(14) yes
C63 . B2 . C75 . 105.7(12) yes
C69 . B2 . C75 . 113.6(15) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . N1 . 2.003(13) yes
Pt1 . N2 . 1.923(13) yes
Pt1 . N3 . 2.018(12) yes
Pt1 . N4 . 2.015(13) yes
N1 . C1 . 1.42(2) yes
N1 . C5 . 1.36(2) yes
N2 . C6 . 1.34(2) yes
N2 . C10 . 1.40(2) yes
N3 . C11 . 1.37(2) yes
N3 . C15 . 1.40(2) yes
N4 . C16 . 1.41(2) yes
N4 . C20 . 1.41(2) yes
N5 . N6 . 1.29(2) yes
N5 . C24 . 1.42(2) yes
N6 . C27 . 1.40(2) yes
C1 . C2 . 1.39(2) yes
C2 . C3 . 1.41(3) yes
C3 . C4 . 1.38(2) yes
C4 . C5 . 1.43(2) yes
C5 . C6 . 1.52(2) yes
C6 . C7 . 1.38(2) yes
C7 . C8 . 1.44(2) yes
C8 . C9 . 1.43(2) yes
C8 . C21 . 1.47(2) yes
C9 . C10 . 1.37(3) yes
C10 . C11 . 1.49(2) yes
C11 . C12 . 1.43(2) yes
C12 . C13 . 1.36(3) yes
C13 . C14 . 1.37(3) yes
C14 . C15 . 1.36(2) yes
C16 . C17 . 1.36(3) yes
C17 . C18 . 1.47(3) yes
C18 . C19 . 1.30(3) yes
C19 . C20 . 1.39(3) yes
C21 . C22 . 1.43(3) yes
C21 . C26 . 1.36(2) yes
C22 . C23 . 1.41(3) yes
C23 . C24 . 1.37(3) yes
C24 . C25 . 1.37(3) yes
C25 . C26 . 1.44(2) yes
C27 . C28 . 1.36(3) yes
C27 . C32 . 1.38(3) yes
C28 . C29 . 1.40(3) yes
C29 . C30 . 1.36(3) yes
C30 . C31 . 1.42(3) yes
C31 . C32 . 1.42(3) yes
C33 . C34 . 1.42(2) yes
C33 . C38 . 1.39(2) yes
C33 . B1 . 1.66(2) yes
C34 . C35 . 1.40(3) yes
C35 . C36 . 1.45(3) yes
C36 . C37 . 1.42(3) yes
C37 . C38 . 1.41(2) yes
C39 . C40 . 1.39(2) yes
C39 . C44 . 1.45(2) yes
C39 . B1 . 1.63(2) yes
C40 . C41 . 1.41(2) yes
C41 . C42 . 1.25(2) yes
C42 . C43 . 1.42(2) yes
C43 . C44 . 1.36(3) yes
C45 . C46 . 1.37(2) yes
C45 . C50 . 1.45(2) yes
C45 . B1 . 1.70(2) yes
C46 . C47 . 1.47(2) yes
C47 . C48 . 1.41(3) yes
C48 . C49 . 1.41(3) yes
C49 . C50 . 1.38(2) yes
C51 . C52 . 1.43(2) yes
C51 . C56 . 1.41(2) yes
C51 . B1 . 1.63(3) yes
C52 . C53 . 1.40(2) yes
C53 . C54 . 1.43(2) yes
C54 . C55 . 1.42(2) yes
C55 . C56 . 1.40(2) yes
C57 . C58 . 1.35(3) yes
C57 . C62 . 1.49(2) yes
C57 . B2 . 1.66(2) yes
C58 . C59 . 1.41(2) yes
C59 . C60 . 1.44(3) yes
C60 . C61 . 1.40(3) yes
C61 . C62 . 1.39(3) yes
C63 . C64 . 1.38(2) yes
C63 . C68 . 1.47(2) yes
C63 . B2 . 1.65(3) yes
C64 . C65 . 1.43(2) yes
C65 . C66 . 1.39(3) yes
C66 . C67 . 1.39(2) yes
C67 . C68 . 1.41(2) yes
C69 . C70 . 1.45(2) yes
C69 . C74 . 1.41(2) yes
C69 . B2 . 1.61(2) yes
C70 . C71 . 1.42(2) yes
C71 . C72 . 1.43(3) yes
C72 . C73 . 1.38(3) yes
C73 . C74 . 1.43(2) yes
C75 . C76 . 1.48(2) yes
C75 . C80 . 1.42(2) yes
C75 . B2 . 1.65(3) yes
C76 . C77 . 1.36(2) yes
C77 . C78 . 1.43(2) yes
C78 . C79 . 1.29(3) yes
C79 . C80 . 1.43(3) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_site_symmetry_1
_geom_contact_atom_site_label_2
_geom_contact_site_symmetry_2
_geom_contact_distance
_geom_contact_publ_flag
Pt1 . N1 . 2.003(13) yes
Pt1 . N2 . 1.923(13) yes
Pt1 . N3 . 2.018(12) yes
Pt1 . N4 . 2.015(13) yes
Pt1 . C1 . 3.078(16) yes
Pt1 . C5 . 2.858(14) yes
Pt1 . C6 . 2.862(18) yes
Pt1 . C10 . 2.88(2) yes
Pt1 . C11 . 2.865(18) yes
Pt1 . C15 . 3.078(16) yes
Pt1 . C16 . 3.042(19) yes
Pt1 . C20 . 2.943(18) yes
N1 . N2 . 2.525(18) yes
N1 . N4 . 3.060(18) yes
N1 . C1 . 1.42(2) yes
N1 . C2 . 2.46(2) yes
N1 . C3 . 2.80(2) yes
N1 . C4 . 2.45(2) yes
N1 . C5 . 1.36(2) yes
N1 . C6 . 2.43(2) yes
N1 . C35 . 3.59(2) yes
N1 . C36 . 3.40(2) yes
N2 . N3 . 2.572(18) yes
N2 . C5 . 2.338(18) yes
N2 . C6 . 1.34(2) yes
N2 . C7 . 2.386(19) yes
N2 . C8 . 2.78(2) yes
N2 . C9 . 2.43(2) yes
N2 . C10 . 1.40(2) yes
N2 . C11 . 2.376(19) yes
N3 . N4 . 3.074(19) yes
N3 . C10 . 2.43(2) yes
N3 . C11 . 1.37(2) yes
N3 . C12 . 2.43(2) yes
N3 . C13 . 2.80(2) yes
N3 . C14 . 2.39(2) yes
N3 . C15 . 1.40(2) yes
N3 . C20 . 3.57(2) yes
N3 . C61 . 3.44(2) yes
N4 . C1 . 3.30(2) yes
N4 . C15 . 3.32(2) yes
N4 . C16 . 1.41(2) yes
N4 . C17 . 2.43(2) yes
N4 . C18 . 2.77(3) yes
N4 . C19 . 2.42(2) yes
N4 . C20 . 1.41(2) yes
N5 . N6 . 1.29(2) yes
N5 . C23 . 2.45(2) yes
N5 . C24 . 1.42(2) yes
N5 . C25 . 2.33(2) yes
N5 . C27 . 2.29(2) yes
N5 . C28 . 2.80(2) yes
N5 . C32 . 3.47(2) yes
N6 . C23 . 2.71(2) yes
N6 . C24 . 2.27(3) yes
N6 . C25 . 3.48(3) yes
N6 . C26 2_566 3.49(2) yes
N6 . C27 . 1.40(2) yes
N6 . C28 . 2.44(2) yes
N6 . C32 . 2.33(2) yes
C1 . C2 . 1.39(2) yes
C1 . C3 . 2.39(2) yes
C1 . C4 . 2.79(3) yes
C1 . C5 . 2.38(2) yes
C1 . C16 . 3.58(3) yes
C1 . C35 . 3.54(2) yes
C2 . C3 . 1.41(3) yes
C2 . C4 . 2.44(3) yes
C2 . C5 . 2.79(2) yes
C2 . C54 1_565 3.49(2) yes
C3 . C4 . 1.38(2) yes
C3 . C5 . 2.40(2) yes
C3 . C51 1_565 3.56(2) yes
C3 . C53 1_565 3.56(2) yes
C3 . C54 1_565 3.38(2) yes
C3 . C55 1_565 3.27(2) yes
C3 . C56 1_565 3.35(2) yes
C4 . C5 . 1.43(2) yes
C4 . C6 . 2.60(2) yes
C4 . C7 . 3.16(3) yes
C4 . C36 . 3.42(2) yes
C4 . C65 . 3.59(3) yes
C5 . C6 . 1.52(2) yes
C5 . C7 . 2.61(2) yes
C5 . C36 . 3.25(2) yes
C5 . C37 . 3.48(2) yes
C6 . C7 . 1.38(2) yes
C6 . C8 . 2.42(2) yes
C6 . C9 . 2.80(3) yes
C6 . C10 . 2.37(2) yes
C6 . C37 . 3.47(2) yes
C7 . C8 . 1.44(2) yes
C7 . C9 . 2.48(3) yes
C7 . C10 . 2.77(2) yes
C7 . C21 . 2.51(3) yes
C7 . C26 . 3.00(2) yes
C7 . C65 . 3.25(2) yes
C7 . C66 . 3.54(2) yes
C8 . C9 . 1.43(2) yes
C8 . C10 . 2.39(2) yes
C8 . C21 . 1.47(2) yes
C8 . C22 . 2.47(2) yes
C8 . C26 . 2.50(2) yes
C9 . C10 . 1.37(3) yes
C9 . C11 . 2.56(2) yes
C9 . C12 . 3.14(2) yes
C9 . C21 . 2.52(2) yes
C9 . C22 . 2.92(3) yes
C10 . C11 . 1.49(2) yes
C10 . C12 . 2.59(2) yes
C11 . C12 . 1.43(2) yes
C11 . C13 . 2.42(2) yes
C11 . C14 . 2.74(2) yes
C11 . C15 . 2.39(2) yes
C11 . C61 . 3.39(2) yes
C12 . C13 . 1.36(3) yes
C12 . C14 . 2.35(3) yes
C12 . C15 . 2.75(3) yes
C12 . C41 . 3.51(3) yes
C12 . C49 1_455 3.59(2) yes
C13 . C14 . 1.37(3) yes
C13 . C15 . 2.40(3) yes
C13 . C52 1_455 3.58(2) yes
C13 . C66 1_545 3.36(3) yes
C13 . C67 1_545 3.58(2) yes
C14 . C15 . 1.36(2) yes
C14 . C64 1_545 3.48(2) yes
C14 . C65 1_545 3.41(3) yes
C15 . C20 . 3.51(3) yes
C15 . C56 . 3.57(2) yes
C16 . C17 . 1.36(3) yes
C16 . C18 . 2.41(3) yes
C16 . C19 . 2.76(3) yes
C16 . C20 . 2.43(3) yes
C16 . C55 . 3.60(3) yes
C17 . C18 . 1.47(3) yes
C17 . C19 . 2.42(3) yes
C17 . C20 . 2.81(3) yes
C17 . C54 . 3.49(3) yes
C18 . C19 . 1.30(3) yes
C18 . C20 . 2.36(3) yes
C18 . C73 2_667 3.56(3) yes
C18 . C74 2_667 3.51(3) yes
C19 . C20 . 1.39(3) yes
C19 . C76 2_667 3.56(3) yes
C20 . C59 . 3.55(2) yes
C21 . C22 . 1.43(3) yes
C21 . C23 . 2.46(3) yes
C21 . C24 . 2.79(3) yes
C21 . C25 . 2.44(2) yes
C21 . C26 . 1.36(2) yes
C22 . C23 . 1.41(3) yes
C22 . C24 . 2.40(3) yes
C22 . C25 . 2.80(2) yes
C22 . C26 . 2.40(2) yes
C23 . C24 . 1.37(3) yes
C23 . C25 . 2.41(3) yes
C23 . C26 . 2.79(3) yes
C23 . C36 1_455 3.46(3) yes
C24 . C24 2_566 3.38(4) yes
C24 . C25 . 1.37(3) yes
C24 . C26 . 2.40(3) yes
C24 . C27 . 3.56(3) yes
C25 . C26 . 1.44(2) yes
C27 . C28 . 1.36(3) yes
C27 . C29 . 2.39(3) yes
C27 . C30 . 2.78(3) yes
C27 . C31 . 2.41(3) yes
C27 . C32 . 1.38(3) yes
C28 . C29 . 1.40(3) yes
C28 . C30 . 2.40(3) yes
C28 . C31 . 2.78(3) yes
C28 . C32 . 2.39(3) yes
C29 . C30 . 1.36(3) yes
C29 . C31 . 2.40(3) yes
C29 . C32 . 2.78(3) yes
C30 . C31 . 1.42(3) yes
C30 . C32 . 2.45(3) yes
C30 . C41 2_566 3.54(3) yes
C31 . C32 . 1.42(3) yes
C33 . C34 . 1.42(2) yes
C33 . C35 . 2.45(2) yes
C33 . C36 . 2.88(2) yes
C33 . C37 . 2.45(2) yes
C33 . C38 . 1.39(2) yes
C33 . C39 . 2.75(2) yes
C33 . C40 . 3.19(2) yes
C33 . C45 . 2.68(2) yes
C33 . C46 . 2.91(2) yes
C33 . C51 . 2.71(2) yes
C33 . C52 . 3.51(2) yes
C33 . B1 . 1.66(2) yes
C34 . C35 . 1.40(3) yes
C34 . C36 . 2.49(3) yes
C34 . C37 . 2.82(3) yes
C34 . C38 . 2.41(3) yes
C34 . C45 . 3.33(2) yes
C34 . C46 . 3.51(3) yes
C34 . C51 . 3.08(2) yes
C34 . C52 . 3.34(2) yes
C34 . B1 . 2.64(3) yes
C35 . C36 . 1.45(3) yes
C35 . C37 . 2.44(3) yes
C35 . C38 . 2.79(3) yes
C36 . C37 . 1.42(3) yes
C36 . C38 . 2.46(3) yes
C37 . C38 . 1.41(2) yes
C38 . C39 . 3.15(2) yes
C38 . C40 . 3.19(3) yes
C38 . C45 . 3.58(2) yes
C38 . C46 . 3.43(3) yes
C38 . B1 . 2.70(2) yes
C39 . C40 . 1.39(2) yes
C39 . C41 . 2.48(2) yes
C39 . C42 . 2.81(2) yes
C39 . C43 . 2.42(2) yes
C39 . C44 . 1.45(2) yes
C39 . C45 . 2.71(2) yes
C39 . C46 . 3.51(2) yes
C39 . C50 . 3.46(2) yes
C39 . C51 . 2.63(2) yes
C39 . C56 . 3.03(2) yes
C39 . B1 . 1.63(2) yes
C40 . C41 . 1.41(2) yes
C40 . C42 . 2.29(2) yes
C40 . C43 . 2.67(3) yes
C40 . C44 . 2.38(3) yes
C40 . C51 . 3.38(2) yes
C40 . C56 . 3.30(3) yes
C40 . B1 . 2.65(2) yes
C41 . C42 . 1.25(2) yes
C41 . C43 . 2.32(3) yes
C41 . C44 . 2.79(3) yes
C42 . C43 . 1.42(2) yes
C42 . C44 . 2.43(2) yes
C42 . C66 1_545 3.51(2) yes
C43 . C44 . 1.36(3) yes
C44 . C45 . 3.07(2) yes
C44 . C50 . 3.35(3) yes
C44 . B1 . 2.72(3) yes
C45 . C46 . 1.37(2) yes
C45 . C47 . 2.46(2) yes
C45 . C48 . 2.83(2) yes
C45 . C49 . 2.47(2) yes
C45 . C50 . 1.45(2) yes
C45 . C51 . 2.74(2) yes
C45 . C52 . 3.12(2) yes
C45 . B1 . 1.70(2) yes
C46 . C47 . 1.47(2) yes
C46 . C48 . 2.48(3) yes
C46 . C49 . 2.84(3) yes
C46 . C50 . 2.43(3) yes
C46 . B1 . 2.65(2) yes
C47 . C48 . 1.41(3) yes
C47 . C49 . 2.45(3) yes
C47 . C50 . 2.81(3) yes
C48 . C49 . 1.41(3) yes
C48 . C50 . 2.41(3) yes
C49 . C50 . 1.38(2) yes
C50 . C51 . 3.20(2) yes
C50 . C52 . 3.24(3) yes
C50 . B1 . 2.75(2) yes
C51 . C52 . 1.43(2) yes
C51 . C53 . 2.51(3) yes
C51 . C54 . 2.92(3) yes
C51 . C55 . 2.48(2) yes
C51 . C56 . 1.41(2) yes
C51 . B1 . 1.63(3) yes
C52 . C53 . 1.40(2) yes
C52 . C54 . 2.44(2) yes
C52 . C55 . 2.76(2) yes
C52 . C56 . 2.38(2) yes
C52 . B1 . 2.67(3) yes
C53 . C54 . 1.43(2) yes
C53 . C55 . 2.43(2) yes
C53 . C56 . 2.80(3) yes
C54 . C55 . 1.42(2) yes
C54 . C56 . 2.46(3) yes
C55 . C56 . 1.40(2) yes
C56 . B1 . 2.69(2) yes
C57 . C58 . 1.35(3) yes
C57 . C59 . 2.44(3) yes
C57 . C60 . 2.84(2) yes
C57 . C61 . 2.49(2) yes
C57 . C62 . 1.49(2) yes
C57 . C63 . 2.74(2) yes
C57 . C68 . 3.51(3) yes
C57 . C69 . 2.66(2) yes
C57 . C74 . 2.97(2) yes
C57 . C75 . 2.64(2) yes
C57 . C80 . 2.99(2) yes
C57 . B2 . 1.66(2) yes
C58 . C59 . 1.41(2) yes
C58 . C60 . 2.44(3) yes
C58 . C61 . 2.80(3) yes
C58 . C62 . 2.43(3) yes
C58 . C69 . 3.30(2) yes
C58 . C74 . 3.20(2) yes
C58 . C75 . 3.07(2) yes
C58 . C80 . 3.13(2) yes
C58 . B2 . 2.63(3) yes
C59 . C60 . 1.44(3) yes
C59 . C61 . 2.47(3) yes
C59 . C62 . 2.84(3) yes
C60 . C61 . 1.40(3) yes
C60 . C62 . 2.42(3) yes
C61 . C62 . 1.39(3) yes
C62 . C63 . 3.09(2) yes
C62 . C68 . 3.36(2) yes
C62 . C69 . 3.58(2) yes
C62 . B2 . 2.72(3) yes
C63 . C64 . 1.38(2) yes
C63 . C65 . 2.47(2) yes
C63 . C66 . 2.91(3) yes
C63 . C67 . 2.50(3) yes
C63 . C68 . 1.47(2) yes
C63 . C69 . 2.70(2) yes
C63 . C70 . 3.22(2) yes
C63 . C75 . 2.63(3) yes
C63 . C76 . 3.44(2) yes
C63 . C80 . 3.50(3) yes
C63 . B2 . 1.65(3) yes
C64 . C65 . 1.43(2) yes
C64 . C66 . 2.45(2) yes
C64 . C67 . 2.77(2) yes
C64 . C68 . 2.41(2) yes
C64 . C75 . 3.00(2) yes
C64 . C80 . 3.51(2) yes
C64 . B2 . 2.72(2) yes
C65 . C66 . 1.39(3) yes
C65 . C67 . 2.37(2) yes
C65 . C68 . 2.79(2) yes
C66 . C67 . 1.39(2) yes
C66 . C68 . 2.46(3) yes
C67 . C68 . 1.41(2) yes
C68 . C69 . 3.07(3) yes
C68 . C70 . 3.40(3) yes
C68 . B2 . 2.67(3) yes
C69 . C70 . 1.45(2) yes
C69 . C71 . 2.52(2) yes
C69 . C72 . 2.92(3) yes
C69 . C73 . 2.47(2) yes
C69 . C74 . 1.41(2) yes
C69 . C75 . 2.73(2) yes
C69 . C76 . 3.20(2) yes
C69 . B2 . 1.61(2) yes
C70 . C71 . 1.42(2) yes
C70 . C72 . 2.47(3) yes
C70 . C73 . 2.78(3) yes
C70 . C74 . 2.42(3) yes
C70 . C75 . 3.37(2) yes
C70 . C76 . 3.21(2) yes
C70 . B2 . 2.66(2) yes
C71 . C72 . 1.43(3) yes
C71 . C73 . 2.40(3) yes
C71 . C74 . 2.82(3) yes
C72 . C73 . 1.38(3) yes
C72 . C74 . 2.47(3) yes
C73 . C74 . 1.43(2) yes
C74 . B2 . 2.67(2) yes
C75 . C76 . 1.48(2) yes
C75 . C77 . 2.48(2) yes
C75 . C78 . 2.81(2) yes
C75 . C79 . 2.49(2) yes
C75 . C80 . 1.42(2) yes
C75 . B2 . 1.65(3) yes
C76 . C77 . 1.36(2) yes
C76 . C78 . 2.40(2) yes
C76 . C79 . 2.80(3) yes
C76 . C80 . 2.44(2) yes
C76 . B2 . 2.73(3) yes
C77 . C78 . 1.43(2) yes
C77 . C79 . 2.40(3) yes
C77 . C80 . 2.78(2) yes
C78 . C79 . 1.29(3) yes
C78 . C80 . 2.34(3) yes
C79 . C80 . 1.43(3) yes
C80 . B2 . 2.71(3) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_site_symmetry_1
_geom_torsion_atom_site_label_2
_geom_torsion_site_symmetry_2
_geom_torsion_atom_site_label_3
_geom_torsion_site_symmetry_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 . Pt1 . N1 . C1 . -178.9(24) yes
N2 . Pt1 . N1 . C5 . -0.7(21) yes
N3 . Pt1 . N1 . C1 . 173.1(43) yes
N3 . Pt1 . N1 . C5 . -8.7(64) yes
N4 . Pt1 . N1 . C1 . 2.9(27) yes
N4 . Pt1 . N1 . C5 . -178.9(19) yes
N1 . Pt1 . N2 . C6 . 0.9(22) yes
N1 . Pt1 . N2 . C10 . -176.6(21) yes
N3 . Pt1 . N2 . C6 . 178.3(21) yes
N3 . Pt1 . N2 . C10 . 0.8(22) yes
N4 . Pt1 . N2 . C6 . 67.4(45) yes
N4 . Pt1 . N2 . C10 . -110.1(45) yes
N1 . Pt1 . N3 . C11 . 7.5(64) yes
N1 . Pt1 . N3 . C15 . -175.1(42) yes
N2 . Pt1 . N3 . C11 . -0.4(21) yes
N2 . Pt1 . N3 . C15 . 177.0(25) yes
N4 . Pt1 . N3 . C11 . 177.7(20) yes
N4 . Pt1 . N3 . C15 . -4.9(28) yes
N1 . Pt1 . N4 . C16 . -72.5(25) yes
N1 . Pt1 . N4 . C20 . 107.4(22) yes
N2 . Pt1 . N4 . C16 . -138.6(46) yes
N2 . Pt1 . N4 . C20 . 41.3(47) yes
N3 . Pt1 . N4 . C16 . 110.7(24) yes
N3 . Pt1 . N4 . C20 . -69.4(23) yes
Pt1 . N1 . C1 . C2 . 179.7(14) yes
C5 . N1 . C1 . C2 . 1.5(33) yes
Pt1 . N1 . C5 . C4 . -178.7(16) yes
Pt1 . N1 . C5 . C6 . 0.5(19) yes
C1 . N1 . C5 . C4 . -0.3(33) yes
C1 . N1 . C5 . C6 . 178.9(19) yes
Pt1 . N2 . C6 . C5 . -0.9(20) yes
Pt1 . N2 . C6 . C7 . -176.1(15) yes
C10 . N2 . C6 . C5 . 176.7(21) yes
C10 . N2 . C6 . C7 . 1.5(36) yes
Pt1 . N2 . C10 . C9 . 175.4(18) yes
Pt1 . N2 . C10 . C11 . -1.0(23) yes
C6 . N2 . C10 . C9 . -2.1(37) yes
C6 . N2 . C10 . C11 . -178.6(21) yes
Pt1 . N3 . C11 . C10 . -0.0(21) yes
Pt1 . N3 . C11 . C12 . -179.5(15) yes
C15 . N3 . C11 . C10 . -177.7(21) yes
C15 . N3 . C11 . C12 . 2.8(34) yes
Pt1 . N3 . C15 . C14 . 177.2(15) yes
C11 . N3 . C15 . C14 . -5.5(35) yes
Pt1 . N4 . C16 . C17 . 175.8(19) yes
C20 . N4 . C16 . C17 . -4.1(42) yes
Pt1 . N4 . C20 . C19 . -178.4(18) yes
C16 . N4 . C20 . C19 . 1.4(40) yes
C24 . N5 . N6 . C27 . 174.4(22) yes
N6 . N5 . C24 . C23 . -15.5(38) yes
N6 . N5 . C24 . C25 . 174.0(23) yes
N5 . N6 . C27 . C28 . -28.3(37) yes
N5 . N6 . C27 . C32 . 155.4(23) yes
N1 . C1 . C2 . C3 . -1.3(31) yes
C1 . C2 . C3 . C4 . -0.1(35) yes
C2 . C3 . C4 . C5 . 1.1(36) yes
C3 . C4 . C5 . N1 . -1.0(33) yes
C3 . C4 . C5 . C6 . 179.9(20) yes
N1 . C5 . C6 . N2 . 0.2(27) yes
N1 . C5 . C6 . C7 . 175.1(22) yes
C4 . C5 . C6 . N2 . 179.4(23) yes
C4 . C5 . C6 . C7 . -5.7(42) yes
N2 . C6 . C7 . C8 . 1.0(30) yes
C5 . C6 . C7 . C8 . -173.3(20) yes
C6 . C7 . C8 . C9 . -2.9(35) yes
C6 . C7 . C8 . C21 . 170.7(22) yes
C7 . C8 . C9 . C10 . 2.3(36) yes
C21 . C8 . C9 . C10 . -171.2(24) yes
C7 . C8 . C21 . C22 . -143.1(24) yes
C7 . C8 . C21 . C26 . 30.6(38) yes
C9 . C8 . C21 . C22 . 30.4(38) yes
C9 . C8 . C21 . C26 . -155.8(26) yes
C8 . C9 . C10 . N2 . 0.2(36) yes
C8 . C9 . C10 . C11 . 176.0(22) yes
N2 . C10 . C11 . N3 . 0.6(26) yes
N2 . C10 . C11 . C12 . -179.9(20) yes
C9 . C10 . C11 . N3 . -175.6(24) yes
C9 . C10 . C11 . C12 . 3.9(43) yes
N3 . C11 . C12 . C13 . 2.5(32) yes
C10 . C11 . C12 . C13 . -177.0(23) yes
C11 . C12 . C13 . C14 . -5.0(36) yes
C12 . C13 . C14 . C15 . 2.3(37) yes
C13 . C14 . C15 . N3 . 3.0(38) yes
N4 . C16 . C17 . C18 . 6.0(36) yes
C16 . C17 . C18 . C19 . -5.8(45) yes
C17 . C18 . C19 . C20 . 3.6(44) yes
C18 . C19 . C20 . N4 . -1.4(42) yes
C8 . C21 . C22 . C23 . 170.1(23) yes
C26 . C21 . C22 . C23 . -4.0(37) yes
C8 . C21 . C26 . C25 . -170.8(22) yes
C22 . C21 . C26 . C25 . 2.8(36) yes
C21 . C22 . C23 . C24 . 3.3(41) yes
C22 . C23 . C24 . N5 . -170.8(22) yes
C22 . C23 . C24 . C25 . -1.3(39) yes
N5 . C24 . C25 . C26 . 170.4(21) yes
C23 . C24 . C25 . C26 . 0.0(40) yes
C24 . C25 . C26 . C21 . -0.8(39) yes
N6 . C27 . C28 . C29 . -173.2(23) yes
C32 . C27 . C28 . C29 . 2.8(42) yes
N6 . C27 . C32 . C31 . 174.9(23) yes
C28 . C27 . C32 . C31 . -1.5(42) yes
C27 . C28 . C29 . C30 . -5.9(42) yes
C28 . C29 . C30 . C31 . 7.5(41) yes
C29 . C30 . C31 . C32 . -6.1(42) yes
C30 . C31 . C32 . C27 . 3.0(42) yes
C38 . C33 . C34 . C35 . -3.0(39) yes
B1 . C33 . C34 . C35 . 171.9(23) yes
C34 . C33 . C38 . C37 . 1.1(38) yes
B1 . C33 . C38 . C37 . -173.3(22) yes
C34 . C33 . B1 . C39 . 163.3(23) yes
C34 . C33 . B1 . C45 . -77.6(29) yes
C34 . C33 . B1 . C51 . 42.3(33) yes
C38 . C33 . B1 . C39 . -22.1(38) yes
C38 . C33 . B1 . C45 . 96.9(30) yes
C38 . C33 . B1 . C51 . -143.2(27) yes
C33 . C34 . C35 . C36 . 3.0(39) yes
C34 . C35 . C36 . C37 . -1.1(38) yes
C35 . C36 . C37 . C38 . -0.7(40) yes
C36 . C37 . C38 . C33 . 0.7(40) yes
C44 . C39 . C40 . C41 . 0.5(37) yes
B1 . C39 . C40 . C41 . 179.3(22) yes
C40 . C39 . C44 . C43 . -0.3(36) yes
B1 . C39 . C44 . C43 . -179.1(23) yes
C40 . C39 . B1 . C33 . -41.4(35) yes
C40 . C39 . B1 . C45 . -158.2(24) yes
C40 . C39 . B1 . C51 . 81.5(31) yes
C44 . C39 . B1 . C33 . 137.3(26) yes
C44 . C39 . B1 . C45 . 20.5(35) yes
C44 . C39 . B1 . C51 . -99.8(30) yes
C39 . C40 . C41 . C42 . 4.5(37) yes
C40 . C41 . C42 . C43 . -9.1(31) yes
C41 . C42 . C43 . C44 . 9.5(40) yes
C42 . C43 . C44 . C39 . -4.3(31) yes
C50 . C45 . C46 . C47 . -5.6(36) yes
B1 . C45 . C46 . C47 . -174.9(22) yes
C46 . C45 . C50 . C49 . 2.8(38) yes
B1 . C45 . C50 . C49 . 171.9(22) yes
C46 . C45 . B1 . C33 . -29.9(33) yes
C46 . C45 . B1 . C39 . 92.0(30) yes
C46 . C45 . B1 . C51 . -149.8(25) yes
C50 . C45 . B1 . C33 . 160.9(24) yes
C50 . C45 . B1 . C39 . -77.2(31) yes
C50 . C45 . B1 . C51 . 41.1(34) yes
C45 . C46 . C47 . C48 . 6.2(37) yes
C46 . C47 . C48 . C49 . -4.0(38) yes
C47 . C48 . C49 . C50 . 1.2(40) yes
C48 . C49 . C50 . C45 . -0.6(37) yes
C56 . C51 . C52 . C53 . -0.1(35) yes
B1 . C51 . C52 . C53 . 177.3(22) yes
C52 . C51 . C56 . C55 . -0.3(33) yes
B1 . C51 . C56 . C55 . -177.5(21) yes
C52 . C51 . B1 . C33 . -83.4(29) yes
C52 . C51 . B1 . C39 . 152.2(22) yes
C52 . C51 . B1 . C45 . 33.1(32) yes
C56 . C51 . B1 . C33 . 93.7(29) yes
C56 . C51 . B1 . C39 . -30.7(34) yes
C56 . C51 . B1 . C45 . -149.8(24) yes
C51 . C52 . C53 . C54 . 0.8(38) yes
C52 . C53 . C54 . C55 . -1.2(34) yes
C53 . C54 . C55 . C56 . 0.9(36) yes
C54 . C55 . C56 . C51 . -0.2(38) yes
C62 . C57 . C58 . C59 . 7.3(36) yes
B2 . C57 . C58 . C59 . 172.6(23) yes
C58 . C57 . C62 . C61 . -3.5(37) yes
B2 . C57 . C62 . C61 . -169.1(23) yes
C58 . C57 . B2 . C63 . 165.3(25) yes
C58 . C57 . B2 . C69 . -71.3(33) yes
C58 . C57 . B2 . C75 . 51.0(34) yes
C62 . C57 . B2 . C63 . -29.6(34) yes
C62 . C57 . B2 . C69 . 93.8(29) yes
C62 . C57 . B2 . C75 . -143.9(23) yes
C57 . C58 . C59 . C60 . -7.8(38) yes
C58 . C59 . C60 . C61 . 4.5(39) yes
C59 . C60 . C61 . C62 . -1.2(39) yes
C60 . C61 . C62 . C57 . 0.6(38) yes
C68 . C63 . C64 . C65 . -1.8(33) yes
B2 . C63 . C64 . C65 . 179.2(23) yes
C64 . C63 . C68 . C67 . 2.5(33) yes
B2 . C63 . C68 . C67 . -178.4(22) yes
C64 . C63 . B2 . C57 . -97.3(30) yes
C64 . C63 . B2 . C69 . 140.5(25) yes
C64 . C63 . B2 . C75 . 16.8(35) yes
C68 . C63 . B2 . C57 . 83.7(30) yes
C68 . C63 . B2 . C69 . -38.4(33) yes
C68 . C63 . B2 . C75 . -162.2(22) yes
C63 . C64 . C65 . C66 . 0.7(40) yes
C64 . C65 . C66 . C67 . -0.3(33) yes
C65 . C66 . C67 . C68 . 1.1(38) yes
C66 . C67 . C68 . C63 . -2.3(36) yes
C74 . C69 . C70 . C71 . 4.4(39) yes
B2 . C69 . C70 . C71 . -170.3(24) yes
C70 . C69 . C74 . C73 . -3.6(38) yes
B2 . C69 . C74 . C73 . 171.0(24) yes
C70 . C69 . B2 . C57 . -176.8(24) yes
C70 . C69 . B2 . C63 . -53.3(35) yes
C70 . C69 . B2 . C75 . 65.8(34) yes
C74 . C69 . B2 . C57 . 8.8(39) yes
C74 . C69 . B2 . C63 . 132.3(28) yes
C74 . C69 . B2 . C75 . -108.5(31) yes
C69 . C70 . C71 . C72 . -2.5(38) yes
C70 . C71 . C72 . C73 . -0.4(40) yes
C71 . C72 . C73 . C74 . 1.2(39) yes
C72 . C73 . C74 . C69 . 0.9(44) yes
C80 . C75 . C76 . C77 . -3.4(34) yes
B2 . C75 . C76 . C77 . -177.3(23) yes
C76 . C75 . C80 . C79 . 4.9(34) yes
B2 . C75 . C80 . C79 . 178.6(23) yes
C76 . C75 . B2 . C57 . -158.7(23) yes
C76 . C75 . B2 . C63 . 83.0(29) yes
C76 . C75 . B2 . C69 . -39.3(35) yes
C80 . C75 . B2 . C57 . 27.9(35) yes
C80 . C75 . B2 . C63 . -90.3(30) yes
C80 . C75 . B2 . C69 . 147.4(25) yes
C75 . C76 . C77 . C78 . -3.0(33) yes
C76 . C77 . C78 . C79 . 9.0(38) yes
C77 . C78 . C79 . C80 . -7.6(37) yes
C78 . C79 . C80 . C75 . 0.4(37) yes
