#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:43:33 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/56/7715626.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_7715626
loop_
_publ_author_name
'Ikeshita, Masahiro'
'Ma, Shing Cho'
'Muller, Gilles'
'Naota, Takeshi'
_publ_section_title
;
 Linker-dependent control of the chiroptical properties of
 polymethylene-vaulted
 trans-bis[(β-iminomethyl)naphthoxy]platinum(II) complexes.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7775
_journal_page_last               7787
_journal_paper_doi               10.1039/d4dt00273c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C34 H38 N2 O2 Pt'
_chemical_formula_sum            'C34 H38 N2 O2 Pt'
_chemical_formula_weight         701.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-09-26 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                98.406(3)
_cell_angle_beta                 90.129(3)
_cell_angle_gamma                97.707(3)
_cell_formula_units_Z            4
_cell_length_a                   13.2992(17)
_cell_length_b                   14.0011(17)
_cell_length_c                   17.392(2)
_cell_measurement_reflns_used    5763
_cell_measurement_temperature    273
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.03
_cell_volume                     3173.9(7)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59424
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         3.030
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.434
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             1400.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.80
_refine_diff_density_min         -1.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     703
_refine_ls_number_reflns         14560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0372P)²+16.6566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1135
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11106
_reflns_number_total             14560
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d4dt00273c2.cif
_cod_data_source_block           PILATUS710
_cod_depositor_comments
'Adding full bibliography for 7715625--7715636.cif.'
_cod_database_code               7715626
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
PT1 Pt 0.35484(2) 0.66669(2) 1.02748(2) 0.02324(7) Uani 1 1 d . . . . .
PT2 Pt 0.19015(2) 0.45069(2) 0.34054(2) 0.02556(7) Uani 1 1 d . . . . .
O1 O 0.3383(3) 0.5773(3) 0.9267(3) 0.0313(10) Uani 1 1 d . . . . .
O2 O 0.3704(3) 0.7512(3) 1.1296(2) 0.0290(10) Uani 1 1 d . . . . .
O4 O 0.1688(4) 0.3272(3) 0.2655(3) 0.0340(11) Uani 1 1 d . . . . .
O6 O 0.2071(4) 0.5771(3) 0.4118(3) 0.0415(12) Uani 1 1 d . . . . .
N3 N 0.2077(4) 0.6869(4) 1.0282(3) 0.0251(11) Uani 1 1 d . . . . .
N7 N 0.2570(4) 0.5268(4) 0.2608(3) 0.0286(12) Uani 1 1 d . . . . .
N8 N 0.5035(4) 0.6529(4) 1.0236(3) 0.0239(11) Uani 1 1 d . . . . .
N14 N 0.1294(4) 0.3758(4) 0.4234(3) 0.0261(11) Uani 1 1 d . . . . .
C5 C 0.1397(5) 0.6371(5) 0.9798(4) 0.0294(14) Uani 1 1 d . . . . .
H5 H 0.073906 0.651916 0.986268 0.035 Uiso 1 1 calc R U . . .
C9 C 0.2495(4) 0.5406(4) 0.8945(4) 0.0256(14) Uani 1 1 d . . . . .
C10 C 0.1076(5) 0.4173(5) 0.4915(4) 0.0281(14) Uani 1 1 d . . . . .
H10 H 0.073747 0.376201 0.523328 0.034 Uiso 1 1 calc R U . . .
C11 C 0.2551(5) 0.4694(5) 0.8252(4) 0.0270(13) Uani 1 1 d . . . . .
H11 H 0.318255 0.455261 0.807729 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2506(5) 0.4960(5) 0.1865(4) 0.0301(14) Uani 1 1 d . . . . .
H13 H 0.284136 0.536889 0.154368 0.036 Uiso 1 1 calc R U . . .
C15 C 0.5459(5) 0.6080(4) 0.9506(4) 0.0269(13) Uani 1 1 d . . . . .
H15A H 0.504706 0.546355 0.931770 0.032 Uiso 1 1 calc R U . . .
H15B H 0.614094 0.594900 0.960747 0.032 Uiso 1 1 calc R U . . .
C16 C 0.5677(5) 0.6884(4) 1.0797(4) 0.0267(13) Uani 1 1 d . . . . .
H16 H 0.633809 0.674534 1.072390 0.032 Uiso 1 1 calc R U . . .
C17 C 0.1286(4) 0.5185(5) 0.5249(4) 0.0267(13) Uani 1 1 d . . . . .
C18 C 0.4544(5) 0.7786(5) 1.1710(5) 0.0354(17) Uani 1 1 d . . . . .
C19 C 0.1740(5) 0.7683(5) 1.0822(4) 0.0300(14) Uani 1 1 d . . . . .
H19A H 0.189056 0.760045 1.135200 0.036 Uiso 1 1 calc R U . . .
H19B H 0.101098 0.765710 1.076559 0.036 Uiso 1 1 calc R U . . .
C20 C 0.1790(5) 0.5918(5) 0.4844(4) 0.0317(15) Uani 1 1 d . . . . .
C21 C 0.2290(5) 0.8845(5) 0.9823(4) 0.0289(14) Uani 1 1 d . . . . .
H21A H 0.262172 0.834329 0.952067 0.035 Uiso 1 1 calc R U . . .
H21B H 0.160434 0.879789 0.961643 0.035 Uiso 1 1 calc R U . . .
C22 C 0.1668(5) 0.4215(5) 0.7842(4) 0.0280(14) Uani 1 1 d . . . . .
C23 C 0.2253(5) 0.8679(5) 1.0673(4) 0.0282(14) Uani 1 1 d . . . . .
H23A H 0.190035 0.917442 1.096284 0.034 Uiso 1 1 calc R U . . .
H23B H 0.294281 0.877323 1.087992 0.034 Uiso 1 1 calc R U . . .
C24 C 0.1855(5) 0.3927(5) 0.0678(4) 0.0276(14) Uani 1 1 d . . . . .
H24 H 0.207885 0.445365 0.042424 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3207(5) 0.6208(5) 0.2838(4) 0.0345(15) Uani 1 1 d . . . . .
H25A H 0.278981 0.666762 0.310000 0.041 Uiso 1 1 calc R U . . .
H25B H 0.346262 0.645585 0.237337 0.041 Uiso 1 1 calc R U . . .
C26 C 0.1960(5) 0.4037(5) 0.1484(4) 0.0286(14) Uani 1 1 d . . . . .
C27 C 0.5493(5) 0.7469(4) 1.1522(4) 0.0249(13) Uani 1 1 d . . . . .
C28 C 0.2073(6) 0.2241(5) 0.4027(4) 0.0355(16) Uani 1 1 d . . . . .
H28A H 0.244228 0.243558 0.358194 0.043 Uiso 1 1 calc R U . . .
H28B H 0.190872 0.153673 0.393422 0.043 Uiso 1 1 calc R U . . .
C29 C 0.3724(6) 0.2032(6) 0.4699(5) 0.0468(19) Uani 1 1 d . . . . .
H29A H 0.409155 0.221708 0.519213 0.056 Uiso 1 1 calc R U . . .
H29B H 0.351946 0.133266 0.463594 0.056 Uiso 1 1 calc R U . . .
C30 C 0.1618(5) 0.3258(5) 0.1892(4) 0.0311(15) Uani 1 1 d . . . . .
C31 C 0.2765(6) 0.2527(5) 0.4747(4) 0.0396(17) Uani 1 1 d . . . . .
H31A H 0.296047 0.322747 0.482501 0.048 Uiso 1 1 calc R U . . .
H31B H 0.238746 0.236138 0.519705 0.048 Uiso 1 1 calc R U . . .
C32 C 0.1540(5) 0.5610(4) 0.9168(4) 0.0289(14) Uani 1 1 d . . . . .
C33 C 0.0671(5) 0.5120(5) 0.8769(4) 0.0327(15) Uani 1 1 d . . . . .
H33 H 0.004149 0.526301 0.894656 0.039 Uiso 1 1 calc R U . . .
C34 C 0.4769(5) 0.5370(6) 0.3094(4) 0.0381(16) Uani 1 1 d . . . . .
H34A H 0.507062 0.549352 0.260516 0.046 Uiso 1 1 calc R U . . .
H34B H 0.434987 0.474001 0.300670 0.046 Uiso 1 1 calc R U . . .
C35 C 0.5487(5) 0.6751(5) 0.8879(4) 0.0286(14) Uani 1 1 d . . . . .
H35A H 0.576637 0.643183 0.841055 0.034 Uiso 1 1 calc R U . . .
H35B H 0.479733 0.684125 0.875632 0.034 Uiso 1 1 calc R U . . .
C36 C 0.2865(5) 0.9845(5) 0.9747(4) 0.0299(14) Uani 1 1 d . . . . .
H36A H 0.249678 1.033903 1.002054 0.036 Uiso 1 1 calc R U . . .
H36B H 0.352280 0.990674 1.000597 0.036 Uiso 1 1 calc R U . . .
C37 C 0.1425(5) 0.3053(5) 0.0240(4) 0.0277(14) Uani 1 1 d . . . . .
C38 C 0.2007(6) 0.6867(5) 0.5243(4) 0.0373(16) Uani 1 1 d . . . . .
H38 H 0.234765 0.734768 0.498605 0.045 Uiso 1 1 calc R U . . .
C39 C 0.1352(5) 0.2924(5) -0.0587(4) 0.0303(14) Uani 1 1 d . . . . .
H39 H 0.156620 0.344748 -0.084726 0.036 Uiso 1 1 calc R U . . .
C40 C 0.6282(5) 0.8444(5) 1.2713(4) 0.0303(14) Uani 1 1 d . . . . .
C41 C 0.1209(5) 0.6383(5) 0.6408(4) 0.0305(14) Uani 1 1 d . . . . .
C42 C 0.1729(5) 0.7124(5) 0.6019(4) 0.0358(16) Uani 1 1 d . . . . .
C43 C 0.5338(5) 0.8780(5) 1.2911(4) 0.0332(15) Uani 1 1 d . . . . .
C44 C 0.4113(5) 0.6158(5) 0.3377(4) 0.0363(16) Uani 1 1 d . . . . .
H44A H 0.453894 0.678455 0.344439 0.044 Uiso 1 1 calc R U . . .
H44B H 0.385618 0.604975 0.388318 0.044 Uiso 1 1 calc R U . . .
C45 C 0.1141(6) 0.7574(6) 0.7564(4) 0.0437(18) Uani 1 1 d . . . . .
H45 H 0.096001 0.773124 0.807833 0.052 Uiso 1 1 calc R U . . .
C46 C 0.1706(5) 0.3512(5) 0.7166(4) 0.0310(14) Uani 1 1 d . . . . .
H46 H 0.233130 0.337843 0.697223 0.037 Uiso 1 1 calc R U . . .
C47 C 0.6105(5) 0.7742(4) 0.9112(4) 0.0267(13) Uani 1 1 d . . . . .
H47A H 0.677233 0.765278 0.929236 0.032 Uiso 1 1 calc R U . . .
H47B H 0.578012 0.809316 0.954276 0.032 Uiso 1 1 calc R U . . .
C48 C 0.1002(5) 0.5430(5) 0.6006(4) 0.0322(15) Uani 1 1 d . . . . .
H48 H 0.066140 0.494713 0.626046 0.039 Uiso 1 1 calc R U . . .
C49 C 0.4501(5) 0.8444(5) 1.2392(4) 0.0299(14) Uani 1 1 d . . . . .
H49 H 0.388740 0.867435 1.251152 0.036 Uiso 1 1 calc R U . . .
C50 C 0.4670(5) 0.9271(5) 0.8733(4) 0.0313(14) Uani 1 1 d . . . . .
H50A H 0.505675 0.991534 0.884920 0.038 Uiso 1 1 calc R U . . .
H50B H 0.459693 0.899458 0.921306 0.038 Uiso 1 1 calc R U . . .
C51 C 0.6135(6) 0.9770(5) 1.4065(4) 0.0416(17) Uani 1 1 d . . . . .
H51 H 0.608911 1.020570 1.451721 0.050 Uiso 1 1 calc R U . . .
C52 C 0.1652(6) 0.8306(6) 0.7167(5) 0.0450(19) Uani 1 1 d . . . . .
H52 H 0.178544 0.894513 0.741707 0.054 Uiso 1 1 calc R U . . .
C53 C -0.0191(5) 0.3906(5) 0.7708(5) 0.0427(18) Uani 1 1 d . . . . .
H53 H -0.082414 0.404194 0.788223 0.051 Uiso 1 1 calc R U . . .
C54 C 0.0916(5) 0.6645(6) 0.7195(4) 0.0370(16) Uani 1 1 d . . . . .
H54 H 0.056807 0.617350 0.745709 0.044 Uiso 1 1 calc R U . . .
C55 C 0.3625(5) 0.9353(5) 0.8410(4) 0.0322(15) Uani 1 1 d . . . . .
H55A H 0.322822 0.871106 0.833577 0.039 Uiso 1 1 calc R U . . .
H55B H 0.370496 0.956165 0.790283 0.039 Uiso 1 1 calc R U . . .
C56 C 0.5294(6) 0.9459(5) 1.3581(4) 0.0390(17) Uani 1 1 d . . . . .
H56 H 0.468945 0.970581 1.370186 0.047 Uiso 1 1 calc R U . . .
C57 C 0.0705(5) 0.4415(5) 0.8106(4) 0.0329(15) Uani 1 1 d . . . . .
C58 C 0.1084(5) 0.2249(5) 0.0629(4) 0.0270(13) Uani 1 1 d . . . . .
C59 C 0.0976(5) 0.2047(5) -0.1003(4) 0.0346(16) Uani 1 1 d . . . . .
H59 H 0.093752 0.197419 -0.154320 0.042 Uiso 1 1 calc R U . . .
C60 C 0.7064(6) 0.9423(5) 1.3870(5) 0.0431(18) Uani 1 1 d . . . . .
H60 H 0.763091 0.963543 1.419507 0.052 Uiso 1 1 calc R U . . .
C61 C 0.5237(5) 0.8633(5) 0.8154(4) 0.0313(14) Uani 1 1 d . . . . .
H61A H 0.538665 0.896597 0.770743 0.038 Uiso 1 1 calc R U . . .
H61B H 0.478982 0.803545 0.797438 0.038 Uiso 1 1 calc R U . . .
C62 C 0.0683(5) 0.1340(5) 0.0177(4) 0.0372(16) Uani 1 1 d . . . . .
H62 H 0.044760 0.080896 0.042306 0.045 Uiso 1 1 calc R U . . .
C63 C 0.6231(5) 0.8363(5) 0.8453(4) 0.0284(14) Uani 1 1 d . . . . .
H63A H 0.668132 0.895803 0.863388 0.034 Uiso 1 1 calc R U . . .
H63B H 0.655502 0.800949 0.802211 0.034 Uiso 1 1 calc R U . . .
C64 C 0.6327(5) 0.7787(5) 1.2016(4) 0.0297(14) Uani 1 1 d . . . . .
H64 H 0.694048 0.756202 1.188523 0.036 Uiso 1 1 calc R U . . .
C65 C 0.3031(6) 1.0056(5) 0.8918(4) 0.0344(15) Uani 1 1 d . . . . .
H65A H 0.338883 1.071076 0.893985 0.041 Uiso 1 1 calc R U . . .
H65B H 0.237373 1.004218 0.867093 0.041 Uiso 1 1 calc R U . . .
C66 C 0.0644(5) 0.1253(5) -0.0614(4) 0.0329(15) Uani 1 1 d . . . . .
H66 H 0.039373 0.065551 -0.090255 0.039 Uiso 1 1 calc R U . . .
C67 C 0.1173(5) 0.2374(5) 0.1452(4) 0.0311(15) Uani 1 1 d . . . . .
H67 H 0.092927 0.185597 0.171026 0.037 Uiso 1 1 calc R U . . .
C68 C 0.7140(6) 0.8775(5) 1.3205(4) 0.0365(16) Uani 1 1 d . . . . .
H68 H 0.775733 0.855456 1.308043 0.044 Uiso 1 1 calc R U . . .
C69 C 0.5605(6) 0.5357(6) 0.3693(5) 0.0428(18) Uani 1 1 d . . . . .
H69A H 0.606621 0.595980 0.372272 0.051 Uiso 1 1 calc R U . . .
H69B H 0.529746 0.534469 0.419771 0.051 Uiso 1 1 calc R U . . .
C70 C 0.0835(6) 0.3033(5) 0.6799(4) 0.0419(18) Uani 1 1 d . . . . .
H70 H 0.087461 0.257263 0.636038 0.050 Uiso 1 1 calc R U . . .
C71 C -0.0127(6) 0.3226(5) 0.7075(5) 0.0437(19) Uani 1 1 d . . . . .
H71 H -0.071451 0.288759 0.682425 0.052 Uiso 1 1 calc R U . . .
C72 C 0.1948(6) 0.8077(6) 0.6420(5) 0.0426(18) Uani 1 1 d . . . . .
H72 H 0.230084 0.856011 0.617237 0.051 Uiso 1 1 calc R U . . .
C73 C 0.5610(6) 0.3506(5) 0.3473(4) 0.0372(16) Uani 1 1 d . . . . .
H73A H 0.517837 0.340678 0.300992 0.045 Uiso 1 1 calc R U . . .
H73B H 0.607961 0.302799 0.339751 0.045 Uiso 1 1 calc R U . . .
C74 C 0.4961(6) 0.3308(6) 0.4146(5) 0.0467(19) Uani 1 1 d . . . . .
H74A H 0.444361 0.373875 0.419543 0.056 Uiso 1 1 calc R U . . .
H74B H 0.537527 0.344958 0.461871 0.056 Uiso 1 1 calc R U . . .
C75 C 0.4447(7) 0.2251(6) 0.4057(5) 0.053(2) Uani 1 1 d . . . . .
H75A H 0.407673 0.209900 0.356381 0.064 Uiso 1 1 calc R U . . .
H75B H 0.496863 0.182633 0.404090 0.064 Uiso 1 1 calc R U . . .
C76 C 0.1089(5) 0.2688(4) 0.4080(4) 0.0302(14) Uani 1 1 d . . . . .
H76A H 0.070247 0.248757 0.359630 0.036 Uiso 1 1 calc R U . . .
H76B H 0.068461 0.245135 0.449415 0.036 Uiso 1 1 calc R U . . .
C77 C 0.6219(6) 0.4513(6) 0.3539(5) 0.047(2) Uani 1 1 d . . . . .
H77A H 0.658238 0.456244 0.306068 0.056 Uiso 1 1 calc R U . . .
H77B H 0.672062 0.457871 0.395613 0.056 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables 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)
;
N N 0.0061 0.0033
;
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)
;
Pt Pt -1.7033 8.3905
;
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 PT1 O1 177.91(18) . . ?
O2 PT1 N8 92.8(2) . . ?
O1 PT1 N8 87.2(2) . . ?
O2 PT1 N3 87.3(2) . . ?
O1 PT1 N3 92.8(2) . . ?
N8 PT1 N3 176.8(2) . . ?
O6 PT2 O4 177.00(19) . . ?
O6 PT2 N7 85.9(2) . . ?
O4 PT2 N7 92.7(2) . . ?
O6 PT2 N14 93.0(2) . . ?
O4 PT2 N14 88.6(2) . . ?
N7 PT2 N14 177.3(2) . . ?
C9 O1 PT1 123.2(4) . . ?
C18 O2 PT1 126.7(4) . . ?
C30 O4 PT2 122.7(4) . . ?
C20 O6 PT2 126.8(4) . . ?
C5 N3 C19 116.2(5) . . ?
C5 N3 PT1 123.7(4) . . ?
C19 N3 PT1 119.9(4) . . ?
C13 N7 C25 115.3(5) . . ?
C13 N7 PT2 123.4(5) . . ?
C25 N7 PT2 121.2(4) . . ?
C16 N8 C15 116.5(5) . . ?
C16 N8 PT1 123.8(4) . . ?
C15 N8 PT1 119.5(4) . . ?
C10 N14 C76 117.0(5) . . ?
C10 N14 PT2 123.0(4) . . ?
C76 N14 PT2 120.1(4) . . ?
N3 C5 C32 127.6(6) . . ?
N3 C5 H5 116.2 . . ?
C32 C5 H5 116.2 . . ?
O1 C9 C32 129.1(6) . . ?
O1 C9 C11 113.8(5) . . ?
C32 C9 C11 117.1(6) . . ?
N14 C10 C17 128.9(6) . . ?
N14 C10 H10 115.6 . . ?
C17 C10 H10 115.6 . . ?
C22 C11 C9 121.3(6) . . ?
C22 C11 H11 119.4 . . ?
C9 C11 H11 119.4 . . ?
N7 C13 C26 126.6(6) . . ?
N7 C13 H13 116.7 . . ?
C26 C13 H13 116.7 . . ?
N8 C15 C35 111.2(5) . . ?
N8 C15 H15A 109.4 . . ?
C35 C15 H15A 109.4 . . ?
N8 C15 H15B 109.4 . . ?
C35 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N8 C16 C27 127.8(6) . . ?
N8 C16 H16 116.1 . . ?
C27 C16 H16 116.1 . . ?
C48 C17 C20 119.7(6) . . ?
C48 C17 C10 117.0(6) . . ?
C20 C17 C10 123.3(6) . . ?
O2 C18 C49 117.4(6) . . ?
O2 C18 C27 125.2(7) . . ?
C49 C18 C27 117.4(6) . . ?
N3 C19 C23 112.6(5) . . ?
N3 C19 H19A 109.1 . . ?
C23 C19 H19A 109.1 . . ?
N3 C19 H19B 109.1 . . ?
C23 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
O6 C20 C38 117.1(6) . . ?
O6 C20 C17 124.8(6) . . ?
C38 C20 C17 118.2(6) . . ?
C36 C21 C23 111.0(5) . . ?
C36 C21 H21A 109.4 . . ?
C23 C21 H21A 109.4 . . ?
C36 C21 H21B 109.4 . . ?
C23 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C11 C22 C57 119.9(6) . . ?
C11 C22 C46 122.2(6) . . ?
C57 C22 C46 117.9(6) . . ?
C21 C23 C19 116.0(5) . . ?
C21 C23 H23A 108.3 . . ?
C19 C23 H23A 108.3 . . ?
C21 C23 H23B 108.3 . . ?
C19 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C37 C24 C26 122.1(6) . . ?
C37 C24 H24 118.9 . . ?
C26 C24 H24 118.9 . . ?
N7 C25 C44 114.0(5) . . ?
N7 C25 H25A 108.8 . . ?
C44 C25 H25A 108.8 . . ?
N7 C25 H25B 108.8 . . ?
C44 C25 H25B 108.8 . . ?
H25A C25 H25B 107.6 . . ?
C24 C26 C30 120.7(6) . . ?
C24 C26 C13 116.5(6) . . ?
C30 C26 C13 122.6(6) . . ?
C64 C27 C18 120.2(6) . . ?
C64 C27 C16 116.3(6) . . ?
C18 C27 C16 123.4(6) . . ?
C76 C28 C31 114.4(6) . . ?
C76 C28 H28A 108.7 . . ?
C31 C28 H28A 108.7 . . ?
C76 C28 H28B 108.7 . . ?
C31 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C75 C29 C31 116.7(6) . . ?
C75 C29 H29A 108.1 . . ?
C31 C29 H29A 108.1 . . ?
C75 C29 H29B 108.1 . . ?
C31 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
O4 C30 C26 126.1(6) . . ?
O4 C30 C67 116.4(6) . . ?
C26 C30 C67 117.5(6) . . ?
C29 C31 C28 113.7(6) . . ?
C29 C31 H31A 108.8 . . ?
C28 C31 H31A 108.8 . . ?
C29 C31 H31B 108.8 . . ?
C28 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C9 C32 C33 121.2(6) . . ?
C9 C32 C5 121.9(6) . . ?
C33 C32 C5 116.8(6) . . ?
C32 C33 C57 122.7(6) . . ?
C32 C33 H33 118.6 . . ?
C57 C33 H33 118.6 . . ?
C44 C34 C69 110.4(6) . . ?
C44 C34 H34A 109.6 . . ?
C69 C34 H34A 109.6 . . ?
C44 C34 H34B 109.6 . . ?
C69 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C47 C35 C15 114.1(5) . . ?
C47 C35 H35A 108.7 . . ?
C15 C35 H35A 108.7 . . ?
C47 C35 H35B 108.7 . . ?
C15 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C65 C36 C21 115.6(6) . . ?
C65 C36 H36A 108.4 . . ?
C21 C36 H36A 108.4 . . ?
C65 C36 H36B 108.4 . . ?
C21 C36 H36B 108.4 . . ?
H36A C36 H36B 107.4 . . ?
C24 C37 C58 118.9(6) . . ?
C24 C37 C39 122.4(6) . . ?
C58 C37 C39 118.7(6) . . ?
C20 C38 C42 122.6(7) . . ?
C20 C38 H38 118.7 . . ?
C42 C38 H38 118.7 . . ?
C59 C39 C37 121.2(6) . . ?
C59 C39 H39 119.4 . . ?
C37 C39 H39 119.4 . . ?
C68 C40 C64 122.0(6) . . ?
C68 C40 C43 119.7(7) . . ?
C64 C40 C43 118.3(6) . . ?
C48 C41 C42 118.8(6) . . ?
C48 C41 C54 122.8(6) . . ?
C42 C41 C54 118.3(6) . . ?
C72 C42 C38 122.6(7) . . ?
C72 C42 C41 119.1(7) . . ?
C38 C42 C41 118.3(7) . . ?
C56 C43 C49 123.3(7) . . ?
C56 C43 C40 118.8(7) . . ?
C49 C43 C40 117.8(6) . . ?
C34 C44 C25 115.2(6) . . ?
C34 C44 H44A 108.5 . . ?
C25 C44 H44A 108.5 . . ?
C34 C44 H44B 108.5 . . ?
C25 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
C54 C45 C52 120.2(7) . . ?
C54 C45 H45 119.9 . . ?
C52 C45 H45 119.9 . . ?
C70 C46 C22 120.8(7) . . ?
C70 C46 H46 119.6 . . ?
C22 C46 H46 119.6 . . ?
C35 C47 C63 113.7(5) . . ?
C35 C47 H47A 108.8 . . ?
C63 C47 H47A 108.8 . . ?
C35 C47 H47B 108.8 . . ?
C63 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C17 C48 C41 122.4(6) . . ?
C17 C48 H48 118.8 . . ?
C41 C48 H48 118.8 . . ?
C18 C49 C43 123.8(6) . . ?
C18 C49 H49 118.1 . . ?
C43 C49 H49 118.1 . . ?
C61 C50 C55 110.8(5) . . ?
C61 C50 H50A 109.5 . . ?
C55 C50 H50A 109.5 . . ?
C61 C50 H50B 109.5 . . ?
C55 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C56 C51 C60 119.7(7) . . ?
C56 C51 H51 120.2 . . ?
C60 C51 H51 120.2 . . ?
C72 C52 C45 120.3(7) . . ?
C72 C52 H52 119.8 . . ?
C45 C52 H52 119.8 . . ?
C71 C53 C57 120.5(7) . . ?
C71 C53 H53 119.7 . . ?
C57 C53 H53 119.7 . . ?
C45 C54 C41 120.8(7) . . ?
C45 C54 H54 119.6 . . ?
C41 C54 H54 119.6 . . ?
C50 C55 C65 114.8(6) . . ?
C50 C55 H55A 108.6 . . ?
C65 C55 H55A 108.6 . . ?
C50 C55 H55B 108.6 . . ?
C65 C55 H55B 108.6 . . ?
H55A C55 H55B 107.5 . . ?
C51 C56 C43 121.1(7) . . ?
C51 C56 H56 119.5 . . ?
C43 C56 H56 119.5 . . ?
C33 C57 C22 117.7(6) . . ?
C33 C57 C53 122.3(7) . . ?
C22 C57 C53 120.0(7) . . ?
C67 C58 C37 118.6(6) . . ?
C67 C58 C62 122.5(6) . . ?
C37 C58 C62 118.9(6) . . ?
C39 C59 C66 119.8(6) . . ?
C39 C59 H59 120.1 . . ?
C66 C59 H59 120.1 . . ?
C68 C60 C51 120.7(7) . . ?
C68 C60 H60 119.6 . . ?
C51 C60 H60 119.6 . . ?
C50 C61 C63 116.1(5) . . ?
C50 C61 H61A 108.3 . . ?
C63 C61 H61A 108.3 . . ?
C50 C61 H61B 108.3 . . ?
C63 C61 H61B 108.3 . . ?
H61A C61 H61B 107.4 . . ?
C66 C62 C58 120.0(6) . . ?
C66 C62 H62 120.0 . . ?
C58 C62 H62 120.0 . . ?
C61 C63 C47 114.5(5) . . ?
C61 C63 H63A 108.6 . . ?
C47 C63 H63A 108.6 . . ?
C61 C63 H63B 108.6 . . ?
C47 C63 H63B 108.6 . . ?
H63A C63 H63B 107.6 . . ?
C27 C64 C40 122.5(6) . . ?
C27 C64 H64 118.7 . . ?
C40 C64 H64 118.7 . . ?
C36 C65 C55 115.2(5) . . ?
C36 C65 H65A 108.5 . . ?
C55 C65 H65A 108.5 . . ?
C36 C65 H65B 108.5 . . ?
C55 C65 H65B 108.5 . . ?
H65A C65 H65B 107.5 . . ?
C62 C66 C59 121.5(7) . . ?
C62 C66 H66 119.3 . . ?
C59 C66 H66 119.3 . . ?
C30 C67 C58 122.2(6) . . ?
C30 C67 H67 118.9 . . ?
C58 C67 H67 118.9 . . ?
C60 C68 C40 120.0(7) . . ?
C60 C68 H68 120.0 . . ?
C40 C68 H68 120.0 . . ?
C77 C69 C34 115.8(7) . . ?
C77 C69 H69A 108.3 . . ?
C34 C69 H69A 108.3 . . ?
C77 C69 H69B 108.3 . . ?
C34 C69 H69B 108.3 . . ?
H69A C69 H69B 107.4 . . ?
C46 C70 C71 120.9(7) . . ?
C46 C70 H70 119.5 . . ?
C71 C70 H70 119.5 . . ?
C53 C71 C70 119.9(7) . . ?
C53 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C52 C72 C42 121.2(7) . . ?
C52 C72 H72 119.4 . . ?
C42 C72 H72 119.4 . . ?
C74 C73 C77 116.2(6) . . ?
C74 C73 H73A 108.2 . . ?
C77 C73 H73A 108.2 . . ?
C74 C73 H73B 108.2 . . ?
C77 C73 H73B 108.2 . . ?
H73A C73 H73B 107.4 . . ?
C73 C74 C75 112.4(7) . . ?
C73 C74 H74A 109.1 . . ?
C75 C74 H74A 109.1 . . ?
C73 C74 H74B 109.1 . . ?
C75 C74 H74B 109.1 . . ?
H74A C74 H74B 107.8 . . ?
C29 C75 C74 114.4(7) . . ?
C29 C75 H75A 108.7 . . ?
C74 C75 H75A 108.7 . . ?
C29 C75 H75B 108.7 . . ?
C74 C75 H75B 108.7 . . ?
H75A C75 H75B 107.6 . . ?
N14 C76 C28 111.0(5) . . ?
N14 C76 H76A 109.4 . . ?
C28 C76 H76A 109.4 . . ?
N14 C76 H76B 109.4 . . ?
C28 C76 H76B 109.4 . . ?
H76A C76 H76B 108.0 . . ?
C73 C77 C69 115.4(6) . . ?
C73 C77 H77A 108.4 . . ?
C69 C77 H77A 108.4 . . ?
C73 C77 H77B 108.4 . . ?
C69 C77 H77B 108.4 . . ?
H77A C77 H77B 107.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
PT1 O2 1.978(4) . ?
PT1 O1 1.992(4) . ?
PT1 N8 2.012(5) . ?
PT1 N3 2.014(5) . ?
PT2 O6 1.992(5) . ?
PT2 O4 1.994(5) . ?
PT2 N7 2.008(5) . ?
PT2 N14 2.012(5) . ?
O1 C9 1.313(7) . ?
O2 C18 1.310(8) . ?
O4 C30 1.327(8) . ?
O6 C20 1.312(8) . ?
N3 C5 1.292(8) . ?
N3 C19 1.485(8) . ?
N7 C13 1.300(8) . ?
N7 C25 1.468(9) . ?
N8 C16 1.292(8) . ?
N8 C15 1.480(8) . ?
N14 C10 1.293(8) . ?
N14 C76 1.471(8) . ?
C5 C32 1.443(9) . ?
C5 H5 0.9300 . ?
C9 C32 1.384(9) . ?
C9 C11 1.456(9) . ?
C10 C17 1.441(9) . ?
C10 H10 0.9300 . ?
C11 C22 1.408(9) . ?
C11 H11 0.9300 . ?
C13 C26 1.460(10) . ?
C13 H13 0.9300 . ?
C15 C35 1.538(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C27 1.439(9) . ?
C16 H16 0.9300 . ?
C17 C48 1.378(9) . ?
C17 C20 1.424(9) . ?
C18 C49 1.397(10) . ?
C18 C27 1.417(9) . ?
C19 C23 1.526(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C38 1.399(10) . ?
C21 C36 1.526(9) . ?
C21 C23 1.530(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C57 1.411(10) . ?
C22 C46 1.425(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C37 1.394(10) . ?
C24 C26 1.391(9) . ?
C24 H24 0.9300 . ?
C25 C44 1.540(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C30 1.413(9) . ?
C27 C64 1.385(9) . ?
C28 C76 1.522(10) . ?
C28 C31 1.526(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C75 1.515(11) . ?
C29 C31 1.527(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C67 1.413(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.390(9) . ?
C33 C57 1.408(10) . ?
C33 H33 0.9300 . ?
C34 C44 1.523(10) . ?
C34 C69 1.525(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C47 1.515(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C65 1.524(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C58 1.421(9) . ?
C37 C39 1.425(9) . ?
C38 C42 1.407(10) . ?
C38 H38 0.9300 . ?
C39 C59 1.362(10) . ?
C39 H39 0.9300 . ?
C40 C68 1.410(10) . ?
C40 C64 1.417(10) . ?
C40 C43 1.425(10) . ?
C41 C48 1.404(10) . ?
C41 C42 1.424(10) . ?
C41 C54 1.434(10) . ?
C42 C72 1.406(10) . ?
C43 C56 1.398(10) . ?
C43 C49 1.416(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C54 1.357(11) . ?
C45 C52 1.417(12) . ?
C45 H45 0.9300 . ?
C46 C70 1.365(10) . ?
C46 H46 0.9300 . ?
C47 C63 1.533(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C61 1.518(9) . ?
C50 C55 1.523(9) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C56 1.381(11) . ?
C51 C60 1.412(11) . ?
C51 H51 0.9300 . ?
C52 C72 1.363(11) . ?
C52 H52 0.9300 . ?
C53 C71 1.356(11) . ?
C53 C57 1.425(10) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C65 1.527(9) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56 0.9300 . ?
C58 C67 1.419(9) . ?
C58 C62 1.430(10) . ?
C59 C66 1.407(9) . ?
C59 H59 0.9300 . ?
C60 C68 1.374(10) . ?
C60 H60 0.9300 . ?
C61 C63 1.533(9) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C66 1.364(10) . ?
C62 H62 0.9300 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64 0.9300 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 C77 1.517(11) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.413(11) . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C74 1.493(10) . ?
C73 C77 1.517(11) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.530(12) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
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
C19 N3 C5 C32 173.6(6) . . . . ?
PT1 N3 C5 C32 -1.3(9) . . . . ?
PT1 O1 C9 C32 6.8(8) . . . . ?
PT1 O1 C9 C11 -174.0(4) . . . . ?
C76 N14 C10 C17 173.3(6) . . . . ?
PT2 N14 C10 C17 -6.1(9) . . . . ?
O1 C9 C11 C22 178.9(5) . . . . ?
C32 C9 C11 C22 -1.8(8) . . . . ?
C25 N7 C13 C26 177.4(6) . . . . ?
PT2 N7 C13 C26 -0.2(9) . . . . ?
C16 N8 C15 C35 -104.2(6) . . . . ?
PT1 N8 C15 C35 70.2(6) . . . . ?
C15 N8 C16 C27 170.9(6) . . . . ?
PT1 N8 C16 C27 -3.2(9) . . . . ?
N14 C10 C17 C48 -177.6(6) . . . . ?
N14 C10 C17 C20 0.4(10) . . . . ?
PT1 O2 C18 C49 175.5(4) . . . . ?
PT1 O2 C18 C27 -4.3(9) . . . . ?
C5 N3 C19 C23 -113.8(6) . . . . ?
PT1 N3 C19 C23 61.3(6) . . . . ?
PT2 O6 C20 C38 178.5(5) . . . . ?
PT2 O6 C20 C17 -1.5(9) . . . . ?
C48 C17 C20 O6 -178.2(6) . . . . ?
C10 C17 C20 O6 3.8(10) . . . . ?
C48 C17 C20 C38 1.7(9) . . . . ?
C10 C17 C20 C38 -176.2(6) . . . . ?
C9 C11 C22 C57 -0.7(9) . . . . ?
C9 C11 C22 C46 -179.6(5) . . . . ?
C36 C21 C23 C19 -177.2(5) . . . . ?
N3 C19 C23 C21 46.0(7) . . . . ?
C13 N7 C25 C44 -119.6(6) . . . . ?
PT2 N7 C25 C44 58.1(7) . . . . ?
C37 C24 C26 C30 -0.8(9) . . . . ?
C37 C24 C26 C13 174.6(6) . . . . ?
N7 C13 C26 C24 169.8(6) . . . . ?
N7 C13 C26 C30 -14.9(10) . . . . ?
O2 C18 C27 C64 -178.3(6) . . . . ?
C49 C18 C27 C64 1.9(9) . . . . ?
O2 C18 C27 C16 7.2(10) . . . . ?
C49 C18 C27 C16 -172.6(6) . . . . ?
N8 C16 C27 C64 -177.8(6) . . . . ?
N8 C16 C27 C18 -3.1(10) . . . . ?
PT2 O4 C30 C26 19.4(9) . . . . ?
PT2 O4 C30 C67 -161.6(4) . . . . ?
C24 C26 C30 O4 179.2(6) . . . . ?
C13 C26 C30 O4 4.0(10) . . . . ?
C24 C26 C30 C67 0.2(9) . . . . ?
C13 C26 C30 C67 -175.0(6) . . . . ?
C75 C29 C31 C28 62.0(10) . . . . ?
C76 C28 C31 C29 177.1(6) . . . . ?
O1 C9 C32 C33 -177.7(6) . . . . ?
C11 C9 C32 C33 3.2(9) . . . . ?
O1 C9 C32 C5 5.4(10) . . . . ?
C11 C9 C32 C5 -173.8(5) . . . . ?
N3 C5 C32 C9 -8.5(10) . . . . ?
N3 C5 C32 C33 174.4(6) . . . . ?
C9 C32 C33 C57 -2.1(10) . . . . ?
C5 C32 C33 C57 175.0(6) . . . . ?
N8 C15 C35 C47 58.6(7) . . . . ?
C23 C21 C36 C65 174.9(5) . . . . ?
C26 C24 C37 C58 -0.1(9) . . . . ?
C26 C24 C37 C39 -177.4(6) . . . . ?
O6 C20 C38 C42 178.8(6) . . . . ?
C17 C20 C38 C42 -1.2(10) . . . . ?
C24 C37 C39 C59 176.6(6) . . . . ?
C58 C37 C39 C59 -0.7(9) . . . . ?
C20 C38 C42 C72 179.9(7) . . . . ?
C20 C38 C42 C41 0.1(10) . . . . ?
C48 C41 C42 C72 -179.3(6) . . . . ?
C54 C41 C42 C72 0.8(9) . . . . ?
C48 C41 C42 C38 0.5(9) . . . . ?
C54 C41 C42 C38 -179.4(6) . . . . ?
C68 C40 C43 C56 2.1(9) . . . . ?
C64 C40 C43 C56 -177.3(6) . . . . ?
C68 C40 C43 C49 178.7(6) . . . . ?
C64 C40 C43 C49 -0.7(9) . . . . ?
C69 C34 C44 C25 -177.0(6) . . . . ?
N7 C25 C44 C34 50.9(8) . . . . ?
C11 C22 C46 C70 177.4(6) . . . . ?
C57 C22 C46 C70 -1.5(9) . . . . ?
C15 C35 C47 C63 173.4(5) . . . . ?
C20 C17 C48 C41 -1.2(9) . . . . ?
C10 C17 C48 C41 176.9(6) . . . . ?
C42 C41 C48 C17 0.1(9) . . . . ?
C54 C41 C48 C17 180.0(6) . . . . ?
O2 C18 C49 C43 177.9(6) . . . . ?
C27 C18 C49 C43 -2.3(9) . . . . ?
C56 C43 C49 C18 178.2(6) . . . . ?
C40 C43 C49 C18 1.7(9) . . . . ?
C54 C45 C52 C72 -2.0(12) . . . . ?
C52 C45 C54 C41 1.4(11) . . . . ?
C48 C41 C54 C45 179.3(7) . . . . ?
C42 C41 C54 C45 -0.8(10) . . . . ?
C61 C50 C55 C65 -174.6(6) . . . . ?
C60 C51 C56 C43 2.1(11) . . . . ?
C49 C43 C56 C51 -179.4(6) . . . . ?
C40 C43 C56 C51 -3.0(10) . . . . ?
C32 C33 C57 C22 -0.6(10) . . . . ?
C32 C33 C57 C53 179.1(6) . . . . ?
C11 C22 C57 C33 1.9(9) . . . . ?
C46 C22 C57 C33 -179.2(6) . . . . ?
C11 C22 C57 C53 -177.8(6) . . . . ?
C46 C22 C57 C53 1.1(9) . . . . ?
C71 C53 C57 C33 -179.4(7) . . . . ?
C71 C53 C57 C22 0.3(11) . . . . ?
C24 C37 C58 C67 1.5(9) . . . . ?
C39 C37 C58 C67 178.9(5) . . . . ?
C24 C37 C58 C62 -177.3(6) . . . . ?
C39 C37 C58 C62 0.1(9) . . . . ?
C37 C39 C59 C66 0.4(10) . . . . ?
C56 C51 C60 C68 -0.4(11) . . . . ?
C55 C50 C61 C63 -171.0(6) . . . . ?
C67 C58 C62 C66 -177.9(6) . . . . ?
C37 C58 C62 C66 0.9(9) . . . . ?
C50 C61 C63 C47 63.7(8) . . . . ?
C35 C47 C63 C61 63.2(7) . . . . ?
C18 C27 C64 C40 -1.1(9) . . . . ?
C16 C27 C64 C40 173.8(6) . . . . ?
C68 C40 C64 C27 -179.0(6) . . . . ?
C43 C40 C64 C27 0.4(9) . . . . ?
C21 C36 C65 C55 -59.4(8) . . . . ?
C50 C55 C65 C36 -56.6(8) . . . . ?
C58 C62 C66 C59 -1.2(10) . . . . ?
C39 C59 C66 C62 0.6(10) . . . . ?
O4 C30 C67 C58 -177.8(6) . . . . ?
C26 C30 C67 C58 1.3(9) . . . . ?
C37 C58 C67 C30 -2.2(9) . . . . ?
C62 C58 C67 C30 176.6(6) . . . . ?
C51 C60 C68 C40 -0.5(11) . . . . ?
C64 C40 C68 C60 179.0(6) . . . . ?
C43 C40 C68 C60 -0.4(10) . . . . ?
C44 C34 C69 C77 171.5(6) . . . . ?
C22 C46 C70 C71 0.5(10) . . . . ?
C57 C53 C71 C70 -1.3(12) . . . . ?
C46 C70 C71 C53 0.9(12) . . . . ?
C45 C52 C72 C42 2.0(12) . . . . ?
C38 C42 C72 C52 178.8(7) . . . . ?
C41 C42 C72 C52 -1.4(11) . . . . ?
C77 C73 C74 C75 -175.1(7) . . . . ?
C31 C29 C75 C74 66.5(10) . . . . ?
C73 C74 C75 C29 -176.0(7) . . . . ?
C10 N14 C76 C28 -109.5(6) . . . . ?
PT2 N14 C76 C28 69.8(6) . . . . ?
C31 C28 C76 N14 57.4(7) . . . . ?
C74 C73 C77 C69 -55.6(9) . . . . ?
C34 C69 C77 C73 -57.9(9) . . . . ?
