#------------------------------------------------------------------------------
#$Date: 2021-06-05 22:18:43 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266124 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/05/7060540.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_7060540
loop_
_publ_author_name
'Tabasi, Zahra A.'
'Walsh, Joshua C.'
'Bodwell, Graham J.'
'Thompson, David W.'
'Zhao, Yuming'
_publ_section_title
;
 Comparative study of the photophysical and crystallographic properties of
 4-(9H-pyreno[4,5-d]imidazol-10-yl)phenol and its alkylated derivatives
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7647
_journal_page_last               7658
_journal_paper_doi               10.1039/D1NJ01102B
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C43 H54 N2 O'
_chemical_formula_sum            'C43 H54 N2 O'
_chemical_formula_weight         614.88
_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     dual
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-12-18 deposited with the CCDC.	2021-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.117(2)
_cell_angle_beta                 93.940(2)
_cell_angle_gamma                101.967(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4376(3)
_cell_length_b                   11.2292(4)
_cell_length_c                   17.0583(6)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.91
_cell_measurement_theta_min      2.60
_cell_volume                     1764.07(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (version 2014/5)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            60985
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.366
_diffrn_reflns_theta_min         2.597
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.9488
_exptl_absorpt_correction_T_min  0.3492
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (version 2016/2)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       stick
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.634
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0555
_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)+(0.1028P)²+0.2975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5586
_reflns_number_total             6879
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01102b2.cif
_cod_data_source_block           mun1928
_cod_depositor_comments
'Adding full bibliography for 7060539--7060541.cif.'
_cod_database_code               7060540
_shelx_shelxl_version_number     2017/1
_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   0.736
_shelx_estimated_absorpt_t_max   0.967
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.08813(11) 0.23654(10) 0.68976(7) 0.0376(3) Uani 1 1 d . . . . .
N1 N 0.32886(12) 0.67170(11) 0.45731(7) 0.0288(3) Uani 1 1 d . . . . .
N2 N 0.51002(12) 0.71625(11) 0.55205(7) 0.0280(3) Uani 1 1 d . . . . .
C1 C 0.38237(14) 0.63779(13) 0.52562(8) 0.0286(3) Uani 1 1 d . . . . .
C2 C 0.42452(14) 0.77561(12) 0.43874(8) 0.0275(3) Uani 1 1 d . . . . .
C3 C 0.53776(14) 0.80596(12) 0.49602(8) 0.0272(3) Uani 1 1 d . . . . .
C11 C 0.31156(15) 0.53106(13) 0.56864(8) 0.0292(3) Uani 1 1 d . . . . .
C12 C 0.15925(15) 0.50623(14) 0.57104(9) 0.0326(3) Uani 1 1 d . . . . .
H12 H 0.104886 0.558872 0.545216 0.039 Uiso 1 1 calc R U . . .
C13 C 0.08790(15) 0.40676(14) 0.61025(9) 0.0353(3) Uani 1 1 d . . . . .
H13 H -0.014827 0.391207 0.611139 0.042 Uiso 1 1 calc R U . . .
C14 C 0.16663(15) 0.32879(13) 0.64870(8) 0.0311(3) Uani 1 1 d . . . . .
C15 C 0.31630(15) 0.34892(13) 0.64424(8) 0.0317(3) Uani 1 1 d . . . . .
H15 H 0.370226 0.294637 0.668502 0.038 Uiso 1 1 calc R U . . .
C16 C 0.38625(15) 0.44910(13) 0.60400(8) 0.0313(3) Uani 1 1 d . . . . .
H16 H 0.488336 0.461811 0.600624 0.038 Uiso 1 1 calc R U . . .
C21 C 0.16468(16) 0.15676(14) 0.73258(9) 0.0358(3) Uani 1 1 d . . . . .
H21A H 0.246428 0.204292 0.766418 0.043 Uiso 1 1 calc R U . . .
H21B H 0.203714 0.105128 0.695987 0.043 Uiso 1 1 calc R U . . .
C22 C 0.05545(17) 0.07909(15) 0.78205(9) 0.0374(3) Uani 1 1 d . . . . .
H22A H -0.024590 0.032516 0.746694 0.045 Uiso 1 1 calc R U . . .
H22B H 0.013586 0.133318 0.815414 0.045 Uiso 1 1 calc R U . . .
C23 C 0.11726(18) -0.00993(15) 0.83468(10) 0.0404(4) Uani 1 1 d . . . . .
H23A H 0.202301 0.035000 0.867431 0.048 Uiso 1 1 calc R U . . .
H23B H 0.150611 -0.069809 0.801607 0.048 Uiso 1 1 calc R U . . .
C24 C 0.00461(18) -0.07696(14) 0.88781(9) 0.0386(3) Uani 1 1 d . . . . .
H24A H -0.029262 -0.016148 0.919850 0.046 Uiso 1 1 calc R U . . .
H24B H -0.080015 -0.121183 0.854457 0.046 Uiso 1 1 calc R U . . .
C25 C 0.05855(19) -0.16723(16) 0.94275(10) 0.0422(4) Uani 1 1 d . . . . .
H25A H 0.096544 -0.226280 0.911276 0.051 Uiso 1 1 calc R U . . .
H25B H 0.139580 -0.122877 0.978429 0.051 Uiso 1 1 calc R U . . .
C26 C -0.05988(19) -0.23616(15) 0.99156(9) 0.0404(4) Uani 1 1 d . . . . .
H26A H -0.139587 -0.281363 0.955429 0.049 Uiso 1 1 calc R U . . .
H26B H -0.099655 -0.176286 1.021327 0.049 Uiso 1 1 calc R U . . .
C27 C -0.0118(2) -0.32558(16) 1.04929(10) 0.0428(4) Uani 1 1 d . . . . .
H27A H 0.062950 -0.280176 1.088075 0.051 Uiso 1 1 calc R U . . .
H27B H 0.033352 -0.382919 1.020387 0.051 Uiso 1 1 calc R U . . .
C28 C -0.1363(2) -0.39788(16) 1.09283(10) 0.0438(4) Uani 1 1 d . . . . .
H28A H -0.184922 -0.340061 1.118927 0.053 Uiso 1 1 calc R U . . .
H28B H -0.208304 -0.446417 1.054008 0.053 Uiso 1 1 calc R U . . .
C29 C -0.0910(2) -0.48267(19) 1.15391(11) 0.0549(5) Uani 1 1 d . . . . .
H29A H -0.026700 -0.433694 1.195735 0.066 Uiso 1 1 calc R U . . .
H29B H -0.034463 -0.535661 1.129070 0.066 Uiso 1 1 calc R U . . .
C30 C -0.2189(3) -0.5622(2) 1.19100(12) 0.0677(6) Uani 1 1 d . . . . .
H30A H -0.183181 -0.616499 1.228910 0.102 Uiso 1 1 calc R U . . .
H30B H -0.283294 -0.610898 1.149948 0.102 Uiso 1 1 calc R U . . .
H30C H -0.272690 -0.510504 1.218017 0.102 Uiso 1 1 calc R U . . .
C31 C 0.59469(15) 0.70977(13) 0.62656(8) 0.0298(3) Uani 1 1 d . . . . .
H31A H 0.533405 0.656448 0.662705 0.036 Uiso 1 1 calc R U . . .
H31B H 0.622415 0.792119 0.650974 0.036 Uiso 1 1 calc R U . . .
C32 C 0.73230(15) 0.66065(14) 0.61623(8) 0.0329(3) Uani 1 1 d . . . . .
H32A H 0.704961 0.571524 0.606894 0.040 Uiso 1 1 calc R U . . .
H32B H 0.778816 0.697717 0.569325 0.040 Uiso 1 1 calc R U . . .
C33 C 0.84177(17) 0.68733(16) 0.68775(10) 0.0411(4) Uani 1 1 d . . . . .
H33A H 0.885944 0.775410 0.689134 0.049 Uiso 1 1 calc R U . . .
H33B H 0.920366 0.642824 0.680727 0.049 Uiso 1 1 calc R U . . .
C34 C 0.7796(2) 0.65309(16) 0.76728(10) 0.0454(4) Uani 1 1 d . . . . .
H34A H 0.860135 0.671165 0.808707 0.055 Uiso 1 1 calc R U . . .
H34B H 0.710832 0.706007 0.777586 0.055 Uiso 1 1 calc R U . . .
C35 C 0.7021(2) 0.52196(16) 0.77480(10) 0.0453(4) Uani 1 1 d . . . . .
H35A H 0.765176 0.468011 0.757672 0.054 Uiso 1 1 calc R U . . .
H35B H 0.612425 0.506473 0.739326 0.054 Uiso 1 1 calc R U . . .
C36 C 0.6623(2) 0.49024(18) 0.85831(10) 0.0499(4) Uani 1 1 d . . . . .
H36A H 0.752716 0.502021 0.893040 0.060 Uiso 1 1 calc R U . . .
H36B H 0.604271 0.547773 0.876280 0.060 Uiso 1 1 calc R U . . .
C37 C 0.5785(2) 0.36328(18) 0.86744(11) 0.0545(5) Uani 1 1 d . . . . .
H37A H 0.629471 0.306447 0.842148 0.065 Uiso 1 1 calc R U . . .
H37B H 0.481933 0.355359 0.838904 0.065 Uiso 1 1 calc R U . . .
C38 C 0.5567(2) 0.32451(18) 0.95173(11) 0.0530(4) Uani 1 1 d . . . . .
H38A H 0.653043 0.332038 0.980424 0.064 Uiso 1 1 calc R U . . .
H38B H 0.505365 0.380964 0.977171 0.064 Uiso 1 1 calc R U . . .
C39 C 0.4730(3) 0.1978(2) 0.95930(13) 0.0731(7) Uani 1 1 d . . . . .
H39A H 0.521244 0.142130 0.930907 0.088 Uiso 1 1 calc R U . . .
H39B H 0.374806 0.191872 0.933144 0.088 Uiso 1 1 calc R U . . .
C40 C 0.4575(3) 0.1548(2) 1.04290(14) 0.0762(7) Uani 1 1 d . . . . .
H40A H 0.400070 0.071346 1.042448 0.114 Uiso 1 1 calc R U . . .
H40B H 0.408396 0.208368 1.071527 0.114 Uiso 1 1 calc R U . . .
H40C H 0.553874 0.156779 1.068850 0.114 Uiso 1 1 calc R U . . .
C41 C 0.41707(15) 0.84581(13) 0.36920(8) 0.0293(3) Uani 1 1 d . . . . .
C42 C 0.30704(16) 0.81431(15) 0.30914(9) 0.0351(3) Uani 1 1 d . . . . .
H42 H 0.232640 0.743813 0.313593 0.042 Uiso 1 1 calc R U . . .
C43 C 0.30649(18) 0.88617(16) 0.24285(9) 0.0409(4) Uani 1 1 d . . . . .
H43 H 0.232445 0.863355 0.201776 0.049 Uiso 1 1 calc R U . . .
C44 C 0.41184(18) 0.98998(16) 0.23594(10) 0.0423(4) Uani 1 1 d . . . . .
H44 H 0.408744 1.038414 0.190511 0.051 Uiso 1 1 calc R U . . .
C45 C 0.52370(17) 1.02511(14) 0.29515(9) 0.0360(3) Uani 1 1 d . . . . .
C46 C 0.52800(15) 0.95143(13) 0.36288(8) 0.0298(3) Uani 1 1 d . . . . .
C47 C 0.64305(15) 0.98539(13) 0.42380(8) 0.0295(3) Uani 1 1 d . . . . .
C48 C 0.65239(14) 0.91267(13) 0.49220(8) 0.0287(3) Uani 1 1 d . . . . .
C49 C 0.76761(16) 0.95177(14) 0.54864(9) 0.0346(3) Uani 1 1 d . . . . .
H49 H 0.775791 0.904540 0.594234 0.042 Uiso 1 1 calc R U . . .
C50 C 0.87031(16) 1.05813(14) 0.53952(10) 0.0389(3) Uani 1 1 d . . . . .
H50 H 0.947172 1.082549 0.578904 0.047 Uiso 1 1 calc R U . . .
C51 C 0.86190(16) 1.12851(14) 0.47402(10) 0.0381(3) Uani 1 1 d . . . . .
H51 H 0.932599 1.201169 0.468568 0.046 Uiso 1 1 calc R U . . .
C52 C 0.74965(16) 1.09333(14) 0.41554(9) 0.0350(3) Uani 1 1 d . . . . .
C53 C 0.74000(18) 1.16635(15) 0.34679(10) 0.0407(4) Uani 1 1 d . . . . .
H53 H 0.810419 1.239284 0.341708 0.049 Uiso 1 1 calc R U . . .
C54 C 0.63300(18) 1.13327(15) 0.28949(10) 0.0411(4) Uani 1 1 d . . . . .
H54 H 0.630262 1.182773 0.244543 0.049 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C14 O1 C21 118.23(11) . . ?
C1 N1 C2 105.07(11) . . ?
C1 N2 C3 106.47(11) . . ?
C1 N2 C31 126.73(11) . . ?
C3 N2 C31 126.72(12) . . ?
N1 C1 N2 112.00(12) . . ?
N1 C1 C11 123.58(13) . . ?
N2 C1 C11 124.40(12) . . ?
N1 C2 C3 111.34(12) . . ?
N1 C2 C41 126.84(13) . . ?
C3 C2 C41 121.80(13) . . ?
C2 C3 N2 105.12(12) . . ?
C2 C3 C48 123.01(13) . . ?
N2 C3 C48 131.86(13) . . ?
C16 C11 C12 117.68(13) . . ?
C16 C11 C1 123.26(12) . . ?
C12 C11 C1 118.98(12) . . ?
C13 C12 C11 121.07(13) . . ?
C12 C13 C14 120.04(13) . . ?
O1 C14 C15 124.18(13) . . ?
O1 C14 C13 116.12(12) . . ?
C15 C14 C13 119.70(13) . . ?
C16 C15 C14 119.42(13) . . ?
C11 C16 C15 121.96(13) . . ?
O1 C21 C22 106.20(12) . . ?
C21 C22 C23 114.45(13) . . ?
C22 C23 C24 111.47(13) . . ?
C25 C24 C23 114.64(14) . . ?
C26 C25 C24 112.57(14) . . ?
C25 C26 C27 115.12(15) . . ?
C26 C27 C28 112.94(15) . . ?
C29 C28 C27 114.33(16) . . ?
C28 C29 C30 113.15(18) . . ?
N2 C31 C32 112.60(11) . . ?
C33 C32 C31 112.66(12) . . ?
C32 C33 C34 115.37(13) . . ?
C35 C34 C33 115.81(15) . . ?
C34 C35 C36 112.81(15) . . ?
C37 C36 C35 114.49(16) . . ?
C36 C37 C38 115.03(17) . . ?
C39 C38 C37 114.02(18) . . ?
C38 C39 C40 114.9(2) . . ?
C42 C41 C46 120.13(13) . . ?
C42 C41 C2 122.85(14) . . ?
C46 C41 C2 117.02(13) . . ?
C43 C42 C41 119.99(15) . . ?
C44 C43 C42 120.89(15) . . ?
C43 C44 C45 120.86(14) . . ?
C44 C45 C46 119.17(15) . . ?
C44 C45 C54 121.68(14) . . ?
C46 C45 C54 119.15(15) . . ?
C41 C46 C45 118.95(14) . . ?
C41 C46 C47 121.15(13) . . ?
C45 C46 C47 119.90(14) . . ?
C52 C47 C48 119.43(14) . . ?
C52 C47 C46 119.01(13) . . ?
C48 C47 C46 121.56(13) . . ?
C49 C48 C47 118.08(13) . . ?
C49 C48 C3 126.52(13) . . ?
C47 C48 C3 115.39(13) . . ?
C50 C49 C48 121.50(15) . . ?
C51 C50 C49 120.73(15) . . ?
C50 C51 C52 120.17(15) . . ?
C51 C52 C47 120.09(14) . . ?
C51 C52 C53 120.57(15) . . ?
C47 C52 C53 119.35(15) . . ?
C54 C53 C52 121.36(15) . . ?
C53 C54 C45 121.22(15) . . ?
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
O1 C14 1.3669(17) . ?
O1 C21 1.4341(17) . ?
N1 C1 1.3261(18) . ?
N1 C2 1.3715(18) . ?
N2 C1 1.3836(18) . ?
N2 C3 1.3877(17) . ?
N2 C31 1.4643(16) . ?
C1 C11 1.4698(19) . ?
C2 C3 1.3846(19) . ?
C2 C41 1.4315(18) . ?
C3 C48 1.443(2) . ?
C11 C16 1.3859(19) . ?
C11 C12 1.4098(19) . ?
C12 C13 1.379(2) . ?
C13 C14 1.398(2) . ?
C14 C15 1.3909(19) . ?
C15 C16 1.389(2) . ?
C21 C22 1.5116(19) . ?
C22 C23 1.523(2) . ?
C23 C24 1.524(2) . ?
C24 C25 1.522(2) . ?
C25 C26 1.521(2) . ?
C26 C27 1.522(2) . ?
C27 C28 1.523(2) . ?
C28 C29 1.512(2) . ?
C29 C30 1.522(3) . ?
C31 C32 1.5330(19) . ?
C32 C33 1.530(2) . ?
C33 C34 1.533(2) . ?
C34 C35 1.512(2) . ?
C35 C36 1.522(2) . ?
C36 C37 1.494(3) . ?
C37 C38 1.518(2) . ?
C38 C39 1.487(3) . ?
C39 C40 1.514(3) . ?
C41 C42 1.397(2) . ?
C41 C46 1.420(2) . ?
C42 C43 1.391(2) . ?
C43 C44 1.377(3) . ?
C44 C45 1.403(2) . ?
C45 C46 1.4256(19) . ?
C45 C54 1.429(2) . ?
C46 C47 1.441(2) . ?
C47 C52 1.420(2) . ?
C47 C48 1.4337(19) . ?
C48 C49 1.399(2) . ?
C49 C50 1.390(2) . ?
C50 C51 1.377(2) . ?
C51 C52 1.397(2) . ?
C52 C53 1.441(2) . ?
C53 C54 1.349(3) . ?
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
C2 N1 C1 N2 -0.11(15) . . . . ?
C2 N1 C1 C11 178.43(12) . . . . ?
C3 N2 C1 N1 0.18(15) . . . . ?
C31 N2 C1 N1 177.05(12) . . . . ?
C3 N2 C1 C11 -178.34(12) . . . . ?
C31 N2 C1 C11 -1.5(2) . . . . ?
C1 N1 C2 C3 -0.01(15) . . . . ?
C1 N1 C2 C41 178.21(13) . . . . ?
N1 C2 C3 N2 0.12(15) . . . . ?
C41 C2 C3 N2 -178.20(12) . . . . ?
N1 C2 C3 C48 -178.67(12) . . . . ?
C41 C2 C3 C48 3.0(2) . . . . ?
C1 N2 C3 C2 -0.17(14) . . . . ?
C31 N2 C3 C2 -177.04(12) . . . . ?
C1 N2 C3 C48 178.46(14) . . . . ?
C31 N2 C3 C48 1.6(2) . . . . ?
N1 C1 C11 C16 136.53(15) . . . . ?
N2 C1 C11 C16 -45.1(2) . . . . ?
N1 C1 C11 C12 -40.1(2) . . . . ?
N2 C1 C11 C12 138.31(14) . . . . ?
C16 C11 C12 C13 2.8(2) . . . . ?
C1 C11 C12 C13 179.61(14) . . . . ?
C11 C12 C13 C14 0.2(2) . . . . ?
C21 O1 C14 C15 1.5(2) . . . . ?
C21 O1 C14 C13 -177.76(13) . . . . ?
C12 C13 C14 O1 176.43(14) . . . . ?
C12 C13 C14 C15 -2.9(2) . . . . ?
O1 C14 C15 C16 -176.84(13) . . . . ?
C13 C14 C15 C16 2.4(2) . . . . ?
C12 C11 C16 C15 -3.3(2) . . . . ?
C1 C11 C16 C15 -179.95(13) . . . . ?
C14 C15 C16 C11 0.8(2) . . . . ?
C14 O1 C21 C22 170.78(13) . . . . ?
O1 C21 C22 C23 -178.02(13) . . . . ?
C21 C22 C23 C24 175.03(14) . . . . ?
C22 C23 C24 C25 -179.60(14) . . . . ?
C23 C24 C25 C26 -177.16(14) . . . . ?
C24 C25 C26 C27 -178.48(14) . . . . ?
C25 C26 C27 C28 -176.33(14) . . . . ?
C26 C27 C28 C29 -176.81(16) . . . . ?
C27 C28 C29 C30 -174.61(17) . . . . ?
C1 N2 C31 C32 104.29(15) . . . . ?
C3 N2 C31 C32 -79.46(16) . . . . ?
N2 C31 C32 C33 163.50(12) . . . . ?
C31 C32 C33 C34 49.70(19) . . . . ?
C32 C33 C34 C35 55.9(2) . . . . ?
C33 C34 C35 C36 171.84(15) . . . . ?
C34 C35 C36 C37 176.89(17) . . . . ?
C35 C36 C37 C38 171.65(17) . . . . ?
C36 C37 C38 C39 -180.0(2) . . . . ?
C37 C38 C39 C40 176.6(2) . . . . ?
N1 C2 C41 C42 -0.7(2) . . . . ?
C3 C2 C41 C42 177.39(13) . . . . ?
N1 C2 C41 C46 179.35(12) . . . . ?
C3 C2 C41 C46 -2.6(2) . . . . ?
C46 C41 C42 C43 0.3(2) . . . . ?
C2 C41 C42 C43 -179.69(13) . . . . ?
C41 C42 C43 C44 -1.2(2) . . . . ?
C42 C43 C44 C45 0.9(3) . . . . ?
C43 C44 C45 C46 0.4(2) . . . . ?
C43 C44 C45 C54 -179.24(15) . . . . ?
C42 C41 C46 C45 0.9(2) . . . . ?
C2 C41 C46 C45 -179.06(12) . . . . ?
C42 C41 C46 C47 -179.63(12) . . . . ?
C2 C41 C46 C47 0.37(19) . . . . ?
C44 C45 C46 C41 -1.3(2) . . . . ?
C54 C45 C46 C41 178.37(12) . . . . ?
C44 C45 C46 C47 179.27(13) . . . . ?
C54 C45 C46 C47 -1.1(2) . . . . ?
C41 C46 C47 C52 -178.61(12) . . . . ?
C45 C46 C47 C52 0.82(19) . . . . ?
C41 C46 C47 C48 1.56(19) . . . . ?
C45 C46 C47 C48 -179.01(12) . . . . ?
C52 C47 C48 C49 0.06(19) . . . . ?
C46 C47 C48 C49 179.89(12) . . . . ?
C52 C47 C48 C3 178.92(11) . . . . ?
C46 C47 C48 C3 -1.25(18) . . . . ?
C2 C3 C48 C49 177.76(13) . . . . ?
N2 C3 C48 C49 -0.7(2) . . . . ?
C2 C3 C48 C47 -0.99(19) . . . . ?
N2 C3 C48 C47 -179.42(13) . . . . ?
C47 C48 C49 C50 0.3(2) . . . . ?
C3 C48 C49 C50 -178.43(13) . . . . ?
C48 C49 C50 C51 -0.2(2) . . . . ?
C49 C50 C51 C52 -0.2(2) . . . . ?
C50 C51 C52 C47 0.6(2) . . . . ?
C50 C51 C52 C53 -179.97(14) . . . . ?
C48 C47 C52 C51 -0.5(2) . . . . ?
C46 C47 C52 C51 179.69(12) . . . . ?
C48 C47 C52 C53 -179.95(12) . . . . ?
C46 C47 C52 C53 0.2(2) . . . . ?
C51 C52 C53 C54 179.49(14) . . . . ?
C47 C52 C53 C54 -1.1(2) . . . . ?
C52 C53 C54 C45 0.8(2) . . . . ?
C44 C45 C54 C53 179.91(15) . . . . ?
C46 C45 C54 C53 0.3(2) . . . . ?
