#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:18:51 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298127 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/34/1573404.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_1573404
loop_
_publ_author_name
'Pilopp, Yannic'
'Beer, Henrik'
'Bresien, Jonas'
'Michalik, Dirk'
'Villinger, Alexander'
'Schulz, Axel'
_publ_section_title
;
 Designing a visible light-mediated double photoswitch: a combination of
 biradical and azobenzene structural motifs that can be switched
 independently.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              876
_journal_page_last               888
_journal_paper_doi               10.1039/d4sc07247b
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C65 H67 N5 P2'
_chemical_formula_sum            'C65 H67 N5 P2'
_chemical_formula_weight         980.17
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-08-29 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.703(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8196(11)
_cell_length_b                   21.236(2)
_cell_length_c                   24.229(3)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.61
_cell_measurement_theta_min      2.15
_cell_volume                     5430.7(10)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            83011
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         3.013
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         13083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0512P)²+2.3403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1427
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9484
_reflns_number_total             13083
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07247b2.cif
_cod_data_source_block           is_hb320
_cod_depositor_comments
'Adding full bibliography for 1573403--1573407.cif.'
_cod_original_cell_volume        5430.8(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1573404
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
P1 P 0.81852(4) 0.24357(2) 0.58892(2) 0.01781(11) Uani 1 1 d . . . . .
P2 P 0.59475(5) 0.30535(3) 0.51891(2) 0.02124(12) Uani 1 1 d . . . . .
N1 N 0.82656(13) 0.25974(7) 0.52212(6) 0.0157(3) Uani 1 1 d . . . . .
N2 N 0.67385(14) 0.27230(7) 0.58177(6) 0.0167(3) Uani 1 1 d . . . . .
N3 N 0.73070(14) 0.30139(7) 0.43388(6) 0.0172(3) Uani 1 1 d . . . . .
N4 N 0.32415(15) 0.40253(8) 0.27324(7) 0.0231(3) Uani 1 1 d . . . . .
N5 N 0.35019(15) 0.41604(8) 0.22684(7) 0.0229(3) Uani 1 1 d . . . . .
C1 C 0.94328(16) 0.24645(8) 0.50410(8) 0.0166(4) Uani 1 1 d . . . . .
C2 C 1.05640(17) 0.27346(9) 0.53426(8) 0.0196(4) Uani 1 1 d . . . . .
C3 C 1.16799(18) 0.26042(10) 0.51674(9) 0.0266(4) Uani 1 1 d . . . . .
H3 H 1.2454 0.2783 0.5368 0.032 Uiso 1 1 calc R U . . .
C4 C 1.16825(18) 0.22221(11) 0.47088(9) 0.0279(5) Uani 1 1 d . . . . .
H4 H 1.2450 0.2144 0.4591 0.033 Uiso 1 1 calc R U . . .
C5 C 1.05644(18) 0.19531(10) 0.44210(8) 0.0236(4) Uani 1 1 d . . . . .
H5 H 1.0573 0.1687 0.4107 0.028 Uiso 1 1 calc R U . . .
C6 C 0.94243(17) 0.20639(9) 0.45812(8) 0.0184(4) Uani 1 1 d . . . . .
C7 C 1.06908(16) 0.31511(9) 0.58519(8) 0.0198(4) Uani 1 1 d . . . . .
C8 C 1.04099(18) 0.37936(9) 0.57846(8) 0.0226(4) Uani 1 1 d . . . . .
C9 C 1.07090(18) 0.41846(10) 0.62571(9) 0.0251(4) Uani 1 1 d . . . . .
H9 H 1.0526 0.4622 0.6213 0.030 Uiso 1 1 calc R U . . .
C10 C 1.12654(18) 0.39558(10) 0.67897(9) 0.0258(4) Uani 1 1 d . . . . .
C11 C 1.15078(18) 0.33161(10) 0.68472(9) 0.0271(4) Uani 1 1 d . . . . .
H11 H 1.1865 0.3151 0.7212 0.033 Uiso 1 1 calc R U . . .
C12 C 1.12454(18) 0.29090(10) 0.63891(8) 0.0234(4) Uani 1 1 d . . . . .
C13 C 0.9813(2) 0.40643(10) 0.52143(9) 0.0321(5) Uani 1 1 d . . . . .
H13A H 0.9620 0.4510 0.5256 0.048 Uiso 1 1 calc R U . . .
H13B H 0.9028 0.3836 0.5055 0.048 Uiso 1 1 calc R U . . .
H13C H 1.0401 0.4022 0.4961 0.048 Uiso 1 1 calc R U . . .
C14 C 1.1559(2) 0.43853(12) 0.72971(10) 0.0361(5) Uani 1 1 d . . . . .
H14A H 1.1303 0.4182 0.7617 0.054 Uiso 1 1 calc R U . . .
H14B H 1.1095 0.4782 0.7208 0.054 Uiso 1 1 calc R U . . .
H14C H 1.2471 0.4472 0.7396 0.054 Uiso 1 1 calc R U . . .
C15 C 1.1558(2) 0.22206(10) 0.64747(10) 0.0321(5) Uani 1 1 d . . . . .
H15A H 1.2342 0.2129 0.6350 0.048 Uiso 1 1 calc R U . . .
H15B H 1.0865 0.1969 0.6253 0.048 Uiso 1 1 calc R U . . .
H15C H 1.1671 0.2116 0.6877 0.048 Uiso 1 1 calc R U . . .
C16 C 0.82924(16) 0.17185(8) 0.42576(8) 0.0173(4) Uani 1 1 d . . . . .
C17 C 0.78432(17) 0.18442(9) 0.36776(8) 0.0198(4) Uani 1 1 d . . . . .
C18 C 0.68557(18) 0.14831(9) 0.33756(8) 0.0221(4) Uani 1 1 d . . . . .
H18 H 0.6549 0.1567 0.2984 0.027 Uiso 1 1 calc R U . . .
C19 C 0.63002(17) 0.10034(9) 0.36242(8) 0.0223(4) Uani 1 1 d . . . . .
C20 C 0.67657(17) 0.08820(9) 0.41925(8) 0.0213(4) Uani 1 1 d . . . . .
H20 H 0.6394 0.0555 0.4369 0.026 Uiso 1 1 calc R U . . .
C21 C 0.77697(17) 0.12283(9) 0.45151(8) 0.0186(4) Uani 1 1 d . . . . .
C22 C 0.8389(2) 0.23556(10) 0.33745(9) 0.0266(4) Uani 1 1 d . . . . .
H22A H 0.9111 0.2189 0.3237 0.040 Uiso 1 1 calc R U . . .
H22B H 0.8671 0.2706 0.3635 0.040 Uiso 1 1 calc R U . . .
H22C H 0.7740 0.2506 0.3053 0.040 Uiso 1 1 calc R U . . .
C23 C 0.5215(2) 0.06341(10) 0.32765(9) 0.0307(5) Uani 1 1 d . . . . .
H23A H 0.4419 0.0857 0.3268 0.046 Uiso 1 1 calc R U . . .
H23B H 0.5182 0.0217 0.3445 0.046 Uiso 1 1 calc R U . . .
H23C H 0.5339 0.0588 0.2890 0.046 Uiso 1 1 calc R U . . .
C24 C 0.83057(19) 0.10363(10) 0.51167(8) 0.0251(4) Uani 1 1 d . . . . .
H24A H 0.9192 0.1172 0.5228 0.038 Uiso 1 1 calc R U . . .
H24B H 0.8260 0.0577 0.5150 0.038 Uiso 1 1 calc R U . . .
H24C H 0.7816 0.1235 0.5365 0.038 Uiso 1 1 calc R U . . .
C25 C 0.61027(16) 0.26862(9) 0.62835(8) 0.0176(4) Uani 1 1 d . . . . .
C26 C 0.56846(16) 0.32465(9) 0.64933(8) 0.0192(4) Uani 1 1 d . . . . .
C27 C 0.50132(18) 0.31993(10) 0.69200(8) 0.0235(4) Uani 1 1 d . . . . .
H27 H 0.4687 0.3570 0.7055 0.028 Uiso 1 1 calc R U . . .
C28 C 0.48110(18) 0.26263(10) 0.71513(9) 0.0262(4) Uani 1 1 d . . . . .
H28 H 0.4361 0.2605 0.7446 0.031 Uiso 1 1 calc R U . . .
C29 C 0.52636(18) 0.20842(10) 0.69535(8) 0.0247(4) Uani 1 1 d . . . . .
H29 H 0.5138 0.1692 0.7122 0.030 Uiso 1 1 calc R U . . .
C30 C 0.58995(17) 0.20981(9) 0.65134(8) 0.0200(4) Uani 1 1 d . . . . .
C31 C 0.60377(17) 0.38793(9) 0.63174(8) 0.0199(4) Uani 1 1 d . . . . .
C32 C 0.72720(18) 0.40995(9) 0.65363(8) 0.0209(4) Uani 1 1 d . . . . .
C33 C 0.7614(2) 0.46882(10) 0.63718(9) 0.0274(4) Uani 1 1 d . . . . .
H33 H 0.8451 0.4837 0.6517 0.033 Uiso 1 1 calc R U . . .
C34 C 0.6771(2) 0.50666(10) 0.60016(9) 0.0301(5) Uani 1 1 d . . . . .
C35 C 0.5541(2) 0.48566(10) 0.58121(9) 0.0298(5) Uani 1 1 d . . . . .
H35 H 0.4947 0.5120 0.5571 0.036 Uiso 1 1 calc R U . . .
C36 C 0.51531(19) 0.42735(10) 0.59650(8) 0.0251(4) Uani 1 1 d . . . . .
C37 C 0.82081(18) 0.37174(10) 0.69562(9) 0.0266(4) Uani 1 1 d . . . . .
H37A H 0.8582 0.3393 0.6756 0.040 Uiso 1 1 calc R U . . .
H37B H 0.7773 0.3516 0.7225 0.040 Uiso 1 1 calc R U . . .
H37C H 0.8879 0.3994 0.7162 0.040 Uiso 1 1 calc R U . . .
C38 C 0.7205(3) 0.56929(11) 0.58180(11) 0.0439(6) Uani 1 1 d . . . . .
H38A H 0.7720 0.5624 0.5537 0.066 Uiso 1 1 calc R U . . .
H38B H 0.7713 0.5912 0.6147 0.066 Uiso 1 1 calc R U . . .
H38C H 0.6465 0.5950 0.5651 0.066 Uiso 1 1 calc R U . . .
C39 C 0.38010(19) 0.40648(11) 0.57548(10) 0.0328(5) Uani 1 1 d . . . . .
H39A H 0.3294 0.4419 0.5569 0.049 Uiso 1 1 calc R U . . .
H39B H 0.3458 0.3919 0.6075 0.049 Uiso 1 1 calc R U . . .
H39C H 0.3771 0.3720 0.5483 0.049 Uiso 1 1 calc R U . . .
C40 C 0.62780(18) 0.14773(9) 0.63136(8) 0.0203(4) Uani 1 1 d . . . . .
C41 C 0.55109(18) 0.11831(9) 0.58409(8) 0.0226(4) Uani 1 1 d . . . . .
C42 C 0.57835(19) 0.05717(9) 0.57078(9) 0.0256(4) Uani 1 1 d . . . . .
H42 H 0.5255 0.0372 0.5391 0.031 Uiso 1 1 calc R U . . .
C43 C 0.6804(2) 0.02421(9) 0.60229(9) 0.0261(4) Uani 1 1 d . . . . .
C44 C 0.7561(2) 0.05413(10) 0.64843(9) 0.0261(4) Uani 1 1 d . . . . .
H44 H 0.8272 0.0324 0.6700 0.031 Uiso 1 1 calc R U . . .
C45 C 0.73126(19) 0.11491(10) 0.66403(8) 0.0239(4) Uani 1 1 d . . . . .
C46 C 0.43964(19) 0.15186(10) 0.54779(9) 0.0281(4) Uani 1 1 d . . . . .
H46A H 0.4693 0.1797 0.5211 0.042 Uiso 1 1 calc R U . . .
H46B H 0.3966 0.1769 0.5719 0.042 Uiso 1 1 calc R U . . .
H46C H 0.3805 0.1208 0.5267 0.042 Uiso 1 1 calc R U . . .
C47 C 0.7084(2) -0.04187(10) 0.58619(11) 0.0364(5) Uani 1 1 d . . . . .
H47A H 0.7461 -0.0407 0.5529 0.055 Uiso 1 1 calc R U . . .
H47B H 0.6296 -0.0662 0.5774 0.055 Uiso 1 1 calc R U . . .
H47C H 0.7678 -0.0617 0.6178 0.055 Uiso 1 1 calc R U . . .
C48 C 0.8143(2) 0.14399(11) 0.71586(9) 0.0330(5) Uani 1 1 d . . . . .
H48A H 0.7699 0.1434 0.7470 0.050 Uiso 1 1 calc R U . . .
H48B H 0.8339 0.1876 0.7076 0.050 Uiso 1 1 calc R U . . .
H48C H 0.8932 0.1199 0.7267 0.050 Uiso 1 1 calc R U . . .
C49 C 0.72157(16) 0.28857(8) 0.48458(8) 0.0160(3) Uani 1 1 d . . . . .
C50 C 0.62639(17) 0.32568(9) 0.39452(7) 0.0172(4) Uani 1 1 d . . . . .
C51 C 0.64600(18) 0.38171(9) 0.36647(8) 0.0199(4) Uani 1 1 d . . . . .
C52 C 0.54765(18) 0.40794(9) 0.32598(8) 0.0205(4) Uani 1 1 d . . . . .
C53 C 0.43006(17) 0.37727(9) 0.31322(8) 0.0204(4) Uani 1 1 d . . . . .
C54 C 0.40897(17) 0.32170(9) 0.34048(8) 0.0197(4) Uani 1 1 d . . . . .
C55 C 0.50857(17) 0.29407(8) 0.37969(8) 0.0172(4) Uani 1 1 d . . . . .
C56 C 0.77435(18) 0.41269(10) 0.38093(9) 0.0263(4) Uani 1 1 d . . . . .
H56A H 0.7959 0.4287 0.3463 0.039 Uiso 1 1 calc R U . . .
H56B H 0.8381 0.3818 0.3987 0.039 Uiso 1 1 calc R U . . .
H56C H 0.7726 0.4477 0.4071 0.039 Uiso 1 1 calc R U . . .
C57 C 0.5665(2) 0.47069(9) 0.29987(9) 0.0270(4) Uani 1 1 d . . . . .
H57A H 0.6296 0.4952 0.3265 0.040 Uiso 1 1 calc R U . . .
H57B H 0.4860 0.4937 0.2913 0.040 Uiso 1 1 calc R U . . .
H57C H 0.5960 0.4639 0.2649 0.040 Uiso 1 1 calc R U . . .
C58 C 0.28010(18) 0.29089(10) 0.32686(9) 0.0249(4) Uani 1 1 d . . . . .
H58A H 0.2185 0.3198 0.3042 0.037 Uiso 1 1 calc R U . . .
H58B H 0.2540 0.2808 0.3621 0.037 Uiso 1 1 calc R U . . .
H58C H 0.2842 0.2521 0.3054 0.037 Uiso 1 1 calc R U . . .
C59 C 0.48863(18) 0.23027(9) 0.40293(8) 0.0210(4) Uani 1 1 d . . . . .
H59A H 0.4356 0.2343 0.4307 0.032 Uiso 1 1 calc R U . . .
H59B H 0.5707 0.2121 0.4212 0.032 Uiso 1 1 calc R U . . .
H59C H 0.4466 0.2027 0.3720 0.032 Uiso 1 1 calc R U . . .
C60 C 0.24852(18) 0.44598(9) 0.18745(8) 0.0217(4) Uani 1 1 d . . . . .
C61 C 0.2413(2) 0.43375(10) 0.13080(9) 0.0266(4) Uani 1 1 d . . . . .
H61 H 0.3005 0.4061 0.1198 0.032 Uiso 1 1 calc R U . . .
C62 C 0.1480(2) 0.46172(10) 0.09033(9) 0.0306(5) Uani 1 1 d . . . . .
H62 H 0.1399 0.4515 0.0515 0.037 Uiso 1 1 calc R U . . .
C63 C 0.0667(2) 0.50444(11) 0.10607(10) 0.0327(5) Uani 1 1 d . . . . .
H63 H 0.0033 0.5243 0.0781 0.039 Uiso 1 1 calc R U . . .
C64 C 0.0775(2) 0.51838(11) 0.16249(10) 0.0338(5) Uani 1 1 d . . . . .
H64 H 0.0228 0.5489 0.1732 0.041 Uiso 1 1 calc R U . . .
C65 C 0.16724(19) 0.48837(10) 0.20386(9) 0.0278(4) Uani 1 1 d . . . . .
H65 H 0.1725 0.4969 0.2428 0.033 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 P1 N1 94.14(8) . . ?
N2 P2 C49 92.70(8) . . ?
C49 N1 C1 120.97(15) . . ?
C49 N1 P1 120.03(12) . . ?
C1 N1 P1 118.95(12) . . ?
C25 N2 P1 119.99(12) . . ?
C25 N2 P2 118.83(12) . . ?
P1 N2 P2 121.16(9) . . ?
C49 N3 C50 120.54(15) . . ?
N5 N4 C53 112.90(16) . . ?
N4 N5 C60 114.06(16) . . ?
C6 C1 C2 121.02(17) . . ?
C6 C1 N1 120.23(16) . . ?
C2 C1 N1 118.74(16) . . ?
C3 C2 C1 118.39(18) . . ?
C3 C2 C7 116.07(17) . . ?
C1 C2 C7 125.54(17) . . ?
C4 C3 C2 121.27(18) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.65(18) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 121.41(18) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.25(17) . . ?
C5 C6 C16 116.44(17) . . ?
C1 C6 C16 125.26(16) . . ?
C8 C7 C12 120.14(18) . . ?
C8 C7 C2 120.05(17) . . ?
C12 C7 C2 119.30(17) . . ?
C9 C8 C7 118.68(18) . . ?
C9 C8 C13 120.14(18) . . ?
C7 C8 C13 121.18(18) . . ?
C10 C9 C8 122.05(19) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C11 C10 C9 118.12(19) . . ?
C11 C10 C14 120.7(2) . . ?
C9 C10 C14 121.2(2) . . ?
C10 C11 C12 122.03(19) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 118.94(19) . . ?
C11 C12 C15 119.70(18) . . ?
C7 C12 C15 121.36(18) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 120.18(17) . . ?
C21 C16 C6 119.86(16) . . ?
C17 C16 C6 119.62(16) . . ?
C18 C17 C16 118.61(18) . . ?
C18 C17 C22 118.82(17) . . ?
C16 C17 C22 122.57(17) . . ?
C19 C18 C17 122.34(18) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C20 C19 C18 118.17(17) . . ?
C20 C19 C23 121.90(19) . . ?
C18 C19 C23 119.93(18) . . ?
C19 C20 C21 121.77(18) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 118.90(17) . . ?
C16 C21 C24 121.89(17) . . ?
C20 C21 C24 119.10(17) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 121.19(17) . . ?
C30 C25 N2 120.01(16) . . ?
C26 C25 N2 118.80(16) . . ?
C27 C26 C25 117.98(18) . . ?
C27 C26 C31 119.19(17) . . ?
C25 C26 C31 122.56(16) . . ?
C28 C27 C26 121.43(18) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 119.76(18) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 121.51(19) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C25 118.04(18) . . ?
C29 C30 C40 116.57(17) . . ?
C25 C30 C40 125.36(17) . . ?
C32 C31 C36 119.59(18) . . ?
C32 C31 C26 118.45(17) . . ?
C36 C31 C26 121.87(17) . . ?
C33 C32 C31 118.91(18) . . ?
C33 C32 C37 119.85(17) . . ?
C31 C32 C37 121.22(18) . . ?
C34 C33 C32 121.9(2) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C35 C34 C33 118.4(2) . . ?
C35 C34 C38 121.7(2) . . ?
C33 C34 C38 119.9(2) . . ?
C34 C35 C36 121.76(19) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C31 119.20(19) . . ?
C35 C36 C39 120.14(19) . . ?
C31 C36 C39 120.66(19) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 119.55(18) . . ?
C41 C40 C30 120.16(17) . . ?
C45 C40 C30 119.78(17) . . ?
C42 C41 C40 119.27(18) . . ?
C42 C41 C46 119.44(18) . . ?
C40 C41 C46 121.29(18) . . ?
C41 C42 C43 121.98(19) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C44 C43 C42 118.07(18) . . ?
C44 C43 C47 121.3(2) . . ?
C42 C43 C47 120.6(2) . . ?
C43 C44 C45 122.04(19) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
C44 C45 C40 119.06(18) . . ?
C44 C45 C48 119.51(18) . . ?
C40 C45 C48 121.42(18) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N3 C49 N1 118.89(16) . . ?
N3 C49 P2 129.12(14) . . ?
N1 C49 P2 111.91(13) . . ?
N3 C50 C51 116.96(16) . . ?
N3 C50 C55 122.83(16) . . ?
C51 C50 C55 120.05(16) . . ?
C52 C51 C50 120.25(17) . . ?
C52 C51 C56 120.71(17) . . ?
C50 C51 C56 119.04(16) . . ?
C51 C52 C53 118.98(17) . . ?
C51 C52 C57 119.69(17) . . ?
C53 C52 C57 121.18(17) . . ?
C54 C53 C52 121.57(17) . . ?
C54 C53 N4 116.56(17) . . ?
C52 C53 N4 121.83(17) . . ?
C53 C54 C55 119.62(17) . . ?
C53 C54 C58 120.16(16) . . ?
C55 C54 C58 120.21(17) . . ?
C54 C55 C50 119.32(16) . . ?
C54 C55 C59 118.71(16) . . ?
C50 C55 C59 121.91(16) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C65 C60 C61 120.61(18) . . ?
C65 C60 N5 122.82(18) . . ?
C61 C60 N5 116.40(17) . . ?
C62 C61 C60 119.9(2) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C63 C62 C61 120.0(2) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 119.83(19) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C63 C64 C65 120.7(2) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C60 C65 C64 118.8(2) . . ?
C60 C65 H65 120.6 . . ?
C64 C65 H65 120.6 . . ?
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
P1 N2 1.6533(15) . ?
P1 N1 1.6752(16) . ?
P2 N2 1.7239(16) . ?
P2 C49 1.7899(19) . ?
N1 C49 1.428(2) . ?
N1 C1 1.452(2) . ?
N2 C25 1.447(2) . ?
N3 C49 1.283(2) . ?
N3 C50 1.406(2) . ?
N4 N5 1.251(2) . ?
N4 C53 1.432(2) . ?
N5 C60 1.436(2) . ?
C1 C6 1.400(3) . ?
C1 C2 1.403(2) . ?
C2 C3 1.393(3) . ?
C2 C7 1.500(3) . ?
C3 C4 1.376(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9500 . ?
C6 C16 1.493(2) . ?
C7 C8 1.400(3) . ?
C7 C12 1.405(3) . ?
C8 C9 1.394(3) . ?
C8 C13 1.505(3) . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(3) . ?
C10 C14 1.508(3) . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C12 C15 1.504(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.396(3) . ?
C16 C17 1.408(3) . ?
C17 C18 1.386(3) . ?
C17 C22 1.503(3) . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(3) . ?
C19 C23 1.506(3) . ?
C20 C21 1.399(3) . ?
C20 H20 0.9500 . ?
C21 C24 1.502(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.404(3) . ?
C25 C26 1.407(3) . ?
C26 C27 1.392(3) . ?
C26 C31 1.485(3) . ?
C27 C28 1.377(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(3) . ?
C29 H29 0.9500 . ?
C30 C40 1.492(3) . ?
C31 C32 1.404(3) . ?
C31 C36 1.409(3) . ?
C32 C33 1.387(3) . ?
C32 C37 1.505(3) . ?
C33 C34 1.387(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(3) . ?
C34 C38 1.510(3) . ?
C35 C36 1.384(3) . ?
C35 H35 0.9500 . ?
C36 C39 1.506(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.405(3) . ?
C40 C45 1.406(3) . ?
C41 C42 1.385(3) . ?
C41 C46 1.506(3) . ?
C42 C43 1.386(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(3) . ?
C43 C47 1.505(3) . ?
C44 C45 1.388(3) . ?
C44 H44 0.9500 . ?
C45 C48 1.507(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 C51 1.409(3) . ?
C50 C55 1.415(3) . ?
C51 C52 1.395(3) . ?
C51 C56 1.507(3) . ?
C52 C53 1.402(3) . ?
C52 C57 1.508(3) . ?
C53 C54 1.395(3) . ?
C54 C55 1.399(3) . ?
C54 C58 1.510(3) . ?
C55 C59 1.501(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C65 1.377(3) . ?
C60 C61 1.382(3) . ?
C61 C62 1.377(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.375(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.378(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.388(3) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
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
N2 P1 N1 C49 -0.51(14) . . . . ?
N2 P1 N1 C1 176.89(13) . . . . ?
N1 P1 N2 C25 177.23(14) . . . . ?
N1 P1 N2 P2 -1.30(11) . . . . ?
C49 P2 N2 C25 -176.40(14) . . . . ?
C49 P2 N2 P1 2.15(11) . . . . ?
C53 N4 N5 C60 -175.43(15) . . . . ?
C49 N1 C1 C6 -60.0(2) . . . . ?
P1 N1 C1 C6 122.64(16) . . . . ?
C49 N1 C1 C2 121.25(18) . . . . ?
P1 N1 C1 C2 -56.1(2) . . . . ?
C6 C1 C2 C3 1.2(3) . . . . ?
N1 C1 C2 C3 179.94(17) . . . . ?
C6 C1 C2 C7 -177.81(17) . . . . ?
N1 C1 C2 C7 1.0(3) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C7 C2 C3 C4 179.30(19) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
C4 C5 C6 C16 -176.71(18) . . . . ?
C2 C1 C6 C5 -1.7(3) . . . . ?
N1 C1 C6 C5 179.59(16) . . . . ?
C2 C1 C6 C16 175.59(17) . . . . ?
N1 C1 C6 C16 -3.2(3) . . . . ?
C3 C2 C7 C8 98.8(2) . . . . ?
C1 C2 C7 C8 -82.2(2) . . . . ?
C3 C2 C7 C12 -73.1(2) . . . . ?
C1 C2 C7 C12 105.9(2) . . . . ?
C12 C7 C8 C9 1.0(3) . . . . ?
C2 C7 C8 C9 -170.84(17) . . . . ?
C12 C7 C8 C13 -179.83(18) . . . . ?
C2 C7 C8 C13 8.4(3) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C13 C8 C9 C10 -179.68(19) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C8 C9 C10 C14 -178.87(19) . . . . ?
C9 C10 C11 C12 1.9(3) . . . . ?
C14 C10 C11 C12 179.85(19) . . . . ?
C10 C11 C12 C7 -1.4(3) . . . . ?
C10 C11 C12 C15 178.51(19) . . . . ?
C8 C7 C12 C11 -0.1(3) . . . . ?
C2 C7 C12 C11 171.82(17) . . . . ?
C8 C7 C12 C15 -179.99(18) . . . . ?
C2 C7 C12 C15 -8.1(3) . . . . ?
C5 C6 C16 C21 108.6(2) . . . . ?
C1 C6 C16 C21 -68.7(2) . . . . ?
C5 C6 C16 C17 -64.6(2) . . . . ?
C1 C6 C16 C17 118.1(2) . . . . ?
C21 C16 C17 C18 1.7(3) . . . . ?
C6 C16 C17 C18 174.90(16) . . . . ?
C21 C16 C17 C22 -178.57(18) . . . . ?
C6 C16 C17 C22 -5.4(3) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C22 C17 C18 C19 -179.91(18) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C17 C18 C19 C23 178.98(18) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C23 C19 C20 C21 -179.66(18) . . . . ?
C17 C16 C21 C20 -2.3(3) . . . . ?
C6 C16 C21 C20 -175.54(16) . . . . ?
C17 C16 C21 C24 173.75(17) . . . . ?
C6 C16 C21 C24 0.6(3) . . . . ?
C19 C20 C21 C16 1.5(3) . . . . ?
C19 C20 C21 C24 -174.68(18) . . . . ?
P1 N2 C25 C30 -58.4(2) . . . . ?
P2 N2 C25 C30 120.13(16) . . . . ?
P1 N2 C25 C26 122.30(16) . . . . ?
P2 N2 C25 C26 -59.1(2) . . . . ?
C30 C25 C26 C27 -2.8(3) . . . . ?
N2 C25 C26 C27 176.49(16) . . . . ?
C30 C25 C26 C31 171.19(17) . . . . ?
N2 C25 C26 C31 -9.6(3) . . . . ?
C25 C26 C27 C28 3.0(3) . . . . ?
C31 C26 C27 C28 -171.13(18) . . . . ?
C26 C27 C28 C29 -0.9(3) . . . . ?
C27 C28 C29 C30 -1.5(3) . . . . ?
C28 C29 C30 C25 1.8(3) . . . . ?
C28 C29 C30 C40 -176.52(18) . . . . ?
C26 C25 C30 C29 0.4(3) . . . . ?
N2 C25 C30 C29 -178.81(17) . . . . ?
C26 C25 C30 C40 178.54(17) . . . . ?
N2 C25 C30 C40 -0.7(3) . . . . ?
C27 C26 C31 C32 99.0(2) . . . . ?
C25 C26 C31 C32 -74.9(2) . . . . ?
C27 C26 C31 C36 -77.5(2) . . . . ?
C25 C26 C31 C36 108.6(2) . . . . ?
C36 C31 C32 C33 -3.9(3) . . . . ?
C26 C31 C32 C33 179.57(17) . . . . ?
C36 C31 C32 C37 174.32(18) . . . . ?
C26 C31 C32 C37 -2.2(3) . . . . ?
C31 C32 C33 C34 0.5(3) . . . . ?
C37 C32 C33 C34 -177.72(19) . . . . ?
C32 C33 C34 C35 2.7(3) . . . . ?
C32 C33 C34 C38 -177.65(19) . . . . ?
C33 C34 C35 C36 -2.5(3) . . . . ?
C38 C34 C35 C36 177.8(2) . . . . ?
C34 C35 C36 C31 -0.8(3) . . . . ?
C34 C35 C36 C39 179.33(19) . . . . ?
C32 C31 C36 C35 4.0(3) . . . . ?
C26 C31 C36 C35 -179.54(18) . . . . ?
C32 C31 C36 C39 -176.08(18) . . . . ?
C26 C31 C36 C39 0.3(3) . . . . ?
C29 C30 C40 C41 96.5(2) . . . . ?
C25 C30 C40 C41 -81.6(2) . . . . ?
C29 C30 C40 C45 -75.3(2) . . . . ?
C25 C30 C40 C45 106.6(2) . . . . ?
C45 C40 C41 C42 0.5(3) . . . . ?
C30 C40 C41 C42 -171.31(17) . . . . ?
C45 C40 C41 C46 -179.74(18) . . . . ?
C30 C40 C41 C46 8.5(3) . . . . ?
C40 C41 C42 C43 -0.9(3) . . . . ?
C46 C41 C42 C43 179.32(19) . . . . ?
C41 C42 C43 C44 0.2(3) . . . . ?
C41 C42 C43 C47 -179.16(19) . . . . ?
C42 C43 C44 C45 1.0(3) . . . . ?
C47 C43 C44 C45 -179.7(2) . . . . ?
C43 C44 C45 C40 -1.4(3) . . . . ?
C43 C44 C45 C48 177.80(19) . . . . ?
C41 C40 C45 C44 0.6(3) . . . . ?
C30 C40 C45 C44 172.46(18) . . . . ?
C41 C40 C45 C48 -178.56(19) . . . . ?
C30 C40 C45 C48 -6.7(3) . . . . ?
C50 N3 C49 N1 175.51(15) . . . . ?
C50 N3 C49 P2 -8.1(3) . . . . ?
C1 N1 C49 N3 1.6(2) . . . . ?
P1 N1 C49 N3 178.92(13) . . . . ?
C1 N1 C49 P2 -175.38(13) . . . . ?
P1 N1 C49 P2 1.97(17) . . . . ?
N2 P2 C49 N3 -178.80(17) . . . . ?
N2 P2 C49 N1 -2.23(13) . . . . ?
C49 N3 C50 C51 126.99(19) . . . . ?
C49 N3 C50 C55 -57.6(2) . . . . ?
N3 C50 C51 C52 178.68(16) . . . . ?
C55 C50 C51 C52 3.1(3) . . . . ?
N3 C50 C51 C56 -1.4(3) . . . . ?
C55 C50 C51 C56 -176.92(17) . . . . ?
C50 C51 C52 C53 -0.8(3) . . . . ?
C56 C51 C52 C53 179.22(18) . . . . ?
C50 C51 C52 C57 174.86(17) . . . . ?
C56 C51 C52 C57 -5.1(3) . . . . ?
C51 C52 C53 C54 0.7(3) . . . . ?
C57 C52 C53 C54 -174.90(18) . . . . ?
C51 C52 C53 N4 178.27(17) . . . . ?
C57 C52 C53 N4 2.7(3) . . . . ?
N5 N4 C53 C54 -130.76(18) . . . . ?
N5 N4 C53 C52 51.6(2) . . . . ?
C52 C53 C54 C55 -2.9(3) . . . . ?
N4 C53 C54 C55 179.41(16) . . . . ?
C52 C53 C54 C58 178.30(18) . . . . ?
N4 C53 C54 C58 0.6(3) . . . . ?
C53 C54 C55 C50 5.2(3) . . . . ?
C58 C54 C55 C50 -176.07(17) . . . . ?
C53 C54 C55 C59 -172.26(17) . . . . ?
C58 C54 C55 C59 6.5(3) . . . . ?
N3 C50 C55 C54 179.43(17) . . . . ?
C51 C50 C55 C54 -5.3(3) . . . . ?
N3 C50 C55 C59 -3.2(3) . . . . ?
C51 C50 C55 C59 172.04(17) . . . . ?
N4 N5 C60 C65 36.8(3) . . . . ?
N4 N5 C60 C61 -147.96(18) . . . . ?
C65 C60 C61 C62 -3.3(3) . . . . ?
N5 C60 C61 C62 -178.66(18) . . . . ?
C60 C61 C62 C63 3.7(3) . . . . ?
C61 C62 C63 C64 -1.1(3) . . . . ?
C62 C63 C64 C65 -1.9(3) . . . . ?
C61 C60 C65 C64 0.3(3) . . . . ?
N5 C60 C65 C64 175.41(19) . . . . ?
C63 C64 C65 C60 2.3(3) . . . . ?
