#------------------------------------------------------------------------------
#$Date: 2021-06-05 22:22:20 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/17/1561782.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_1561782
loop_
_publ_author_name
'Mokrai, Réka'
'Szűcs, Rózsa'
'Duffy, Matthew P.'
'Dorcet, Vincent'
'Roisnel, Thierry'
'Benkő, Zoltán'
'Nyulászi, László'
'Bouit, Pierre-Antoine'
'Hissler, Muriel'
_publ_section_title
;
 Topologically diverse polycyclic aromatic hydrocarbons from pericyclic
 reactions with polyaromatic phospholes
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8118
_journal_page_last               8124
_journal_paper_doi               10.1039/D1NJ01194D
_journal_volume                  45
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C41 H37 N O6'
_chemical_formula_sum            'C41 H37 N O6'
_chemical_formula_weight         639.71
_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
_audit_update_record
;
2019-12-19 deposited with the CCDC.	2021-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                94.943(3)
_cell_angle_beta                 98.261(4)
_cell_angle_gamma                98.981(3)
_cell_formula_units_Z            4
_cell_length_a                   9.4795(9)
_cell_length_b                   13.3263(11)
_cell_length_c                   26.101(3)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.38
_cell_measurement_wavelength     0.71073
_cell_volume                     3203.1(5)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            90824
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.914
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         14695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0456
_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)+(0.0495P)²+1.4097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                10819
_reflns_number_total             14695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1nj01194d2.cif
_cod_data_source_block           RM32
_cod_depositor_comments
'Adding full bibliography for 1561780--1561785.cif.'
_cod_database_code               1561782
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
N1 N 0.22054(14) -0.01642(10) 0.58545(5) 0.0161(3) Uani 1 1 d . . . . .
O1 O 0.16948(12) 0.11975(8) 0.54128(4) 0.0219(2) Uani 1 1 d . . . . .
O2 O 0.32509(12) -0.11549(8) 0.64338(4) 0.0188(2) Uani 1 1 d . . . . .
O21 O 0.34717(12) 0.26551(9) 0.41695(4) 0.0217(2) Uani 1 1 d . . . . .
O22 O 0.31056(13) 0.52943(9) 0.54053(4) 0.0258(3) Uani 1 1 d . . . . .
O31 O 0.38369(12) -0.12474(8) 0.81653(4) 0.0220(2) Uani 1 1 d . . . . .
O32 O 0.83562(12) -0.13185(8) 0.75995(4) 0.0204(2) Uani 1 1 d . . . . .
C1 C 0.24937(16) 0.08374(11) 0.57232(6) 0.0157(3) Uani 1 1 d . . . . .
C2 C 0.38985(16) 0.13182(11) 0.60514(6) 0.0146(3) Uani 1 1 d . . . . .
C3 C 0.48043(16) 0.22209(11) 0.60197(6) 0.0148(3) Uani 1 1 d . . . . .
C4 C 0.60684(16) 0.24917(11) 0.64074(6) 0.0142(3) Uani 1 1 d . . . . .
C5 C 0.72894(16) 0.32789(11) 0.63482(6) 0.0158(3) Uani 1 1 d . . . . .
C6 C 0.75027(17) 0.35833(12) 0.58544(6) 0.0198(3) Uani 1 1 d . . . . .
H6 H 0.680058 0.331179 0.555751 0.024 Uiso 1 1 calc R U . . .
C7 C 0.87034(18) 0.42634(13) 0.57944(7) 0.0245(4) Uani 1 1 d . . . . .
H7 H 0.883117 0.444790 0.545847 0.029 Uiso 1 1 calc R U . . .
C8 C 0.97261(18) 0.46787(13) 0.62252(7) 0.0276(4) Uani 1 1 d . . . . .
H8 H 1.053465 0.516955 0.618656 0.033 Uiso 1 1 calc R U . . .
C9 C 0.95713(17) 0.43812(12) 0.67076(7) 0.0237(4) Uani 1 1 d . . . . .
H9 H 1.028842 0.465981 0.699904 0.028 Uiso 1 1 calc R U . . .
C10 C 0.83711(16) 0.36718(11) 0.67782(6) 0.0175(3) Uani 1 1 d . . . . .
C11 C 0.82331(16) 0.33195(12) 0.72884(6) 0.0175(3) Uani 1 1 d . . . . .
C12 C 0.91260(18) 0.38271(13) 0.77440(6) 0.0235(4) Uani 1 1 d . . . . .
H12 H 0.980771 0.441825 0.772065 0.028 Uiso 1 1 calc R U . . .
C13 C 0.90319(18) 0.34853(13) 0.82214(6) 0.0248(4) Uani 1 1 d . . . . .
H13 H 0.967266 0.382010 0.852223 0.030 Uiso 1 1 calc R U . . .
C14 C 0.79952(18) 0.26472(12) 0.82629(6) 0.0209(3) Uani 1 1 d . . . . .
H14 H 0.791269 0.241634 0.859337 0.025 Uiso 1 1 calc R U . . .
C15 C 0.70885(17) 0.21527(12) 0.78239(6) 0.0185(3) Uani 1 1 d . . . . .
H15 H 0.636442 0.159463 0.785859 0.022 Uiso 1 1 calc R U . . .
C16 C 0.72048(16) 0.24518(11) 0.73239(6) 0.0151(3) Uani 1 1 d . . . . .
C17 C 0.62018(16) 0.19450(11) 0.68553(6) 0.0138(3) Uani 1 1 d . . . . .
C18 C 0.53401(16) 0.09549(11) 0.68392(6) 0.0141(3) Uani 1 1 d . . . . .
C19 C 0.42341(16) 0.06567(11) 0.64212(6) 0.0144(3) Uani 1 1 d . . . . .
C20 C 0.32189(16) -0.03389(11) 0.62651(6) 0.0150(3) Uani 1 1 d . . . . .
C21 C 0.43682(16) 0.28570(11) 0.55991(6) 0.0157(3) Uani 1 1 d . . . . .
C22 C 0.41968(17) 0.24376(12) 0.50815(6) 0.0171(3) Uani 1 1 d . . . . .
H22 H 0.442638 0.178044 0.499763 0.021 Uiso 1 1 calc R U . . .
C23 C 0.36854(16) 0.29944(12) 0.46899(6) 0.0172(3) Uani 1 1 d . . . . .
C24 C 0.33291(17) 0.39453(12) 0.48102(6) 0.0191(3) Uani 1 1 d . . . . .
H24 H 0.296079 0.431397 0.454024 0.023 Uiso 1 1 calc R U . . .
C25 C 0.35118(17) 0.43590(11) 0.53272(6) 0.0180(3) Uani 1 1 d . . . . .
C26 C 0.40574(16) 0.38265(11) 0.57267(6) 0.0166(3) Uani 1 1 d . . . . .
H26 H 0.421407 0.411970 0.607936 0.020 Uiso 1 1 calc R U . . .
C27 C 0.4064(2) 0.17765(13) 0.40208(6) 0.0266(4) Uani 1 1 d . . . . .
H27A H 0.508423 0.187236 0.417931 0.040 Uiso 1 1 calc R U . . .
H27B H 0.398519 0.167872 0.364069 0.040 Uiso 1 1 calc R U . . .
H27C H 0.352975 0.117346 0.414009 0.040 Uiso 1 1 calc R U . . .
C28 C 0.34409(19) 0.58051(13) 0.59204(6) 0.0242(4) Uani 1 1 d . . . . .
H28A H 0.297644 0.537775 0.615708 0.036 Uiso 1 1 calc R U . . .
H28B H 0.308571 0.645764 0.592741 0.036 Uiso 1 1 calc R U . . .
H28C H 0.449141 0.593168 0.603141 0.036 Uiso 1 1 calc R U . . .
C31 C 0.56062(16) 0.02009(11) 0.72236(5) 0.0139(3) Uani 1 1 d . . . . .
C32 C 0.45548(16) -0.01065(11) 0.75315(6) 0.0153(3) Uani 1 1 d . . . . .
H32 H 0.369815 0.018445 0.751387 0.018 Uiso 1 1 calc R U . . .
C33 C 0.47928(16) -0.08450(11) 0.78625(6) 0.0153(3) Uani 1 1 d . . . . .
C34 C 0.60585(17) -0.12662(11) 0.78989(6) 0.0162(3) Uani 1 1 d . . . . .
H34 H 0.621330 -0.176354 0.813122 0.019 Uiso 1 1 calc R U . . .
C35 C 0.70841(16) -0.09508(11) 0.75930(6) 0.0145(3) Uani 1 1 d . . . . .
C36 C 0.68609(16) -0.02146(11) 0.72521(6) 0.0151(3) Uani 1 1 d . . . . .
H36 H 0.756649 -0.000178 0.704173 0.018 Uiso 1 1 calc R U . . .
C37 C 0.26323(18) -0.07548(13) 0.82241(7) 0.0239(4) Uani 1 1 d . . . . .
H37A H 0.297741 -0.003549 0.835874 0.036 Uiso 1 1 calc R U . . .
H37B H 0.207587 -0.109251 0.846863 0.036 Uiso 1 1 calc R U . . .
H37C H 0.201422 -0.079719 0.788534 0.036 Uiso 1 1 calc R U . . .
C38 C 0.86413(18) -0.20143(13) 0.79738(6) 0.0232(4) Uani 1 1 d . . . . .
H38A H 0.868499 -0.167391 0.832526 0.035 Uiso 1 1 calc R U . . .
H38B H 0.956780 -0.223407 0.794275 0.035 Uiso 1 1 calc R U . . .
H38C H 0.786647 -0.261167 0.790992 0.035 Uiso 1 1 calc R U . . .
C41 C -0.03224(19) -0.09487(14) 0.63260(7) 0.0285(4) Uani 1 1 d . . . . .
H41A H 0.053458 -0.061344 0.657247 0.043 Uiso 1 1 calc R U . . .
H41B H -0.095460 -0.140149 0.650589 0.043 Uiso 1 1 calc R U . . .
H41C H -0.084682 -0.042954 0.618475 0.043 Uiso 1 1 calc R U . . .
C42 C 0.01414(18) -0.15706(13) 0.58847(6) 0.0236(4) Uani 1 1 d . . . . .
H42A H -0.073352 -0.196840 0.566091 0.028 Uiso 1 1 calc R U . . .
H42B H 0.072029 -0.206369 0.603395 0.028 Uiso 1 1 calc R U . . .
C43 C 0.10282(17) -0.09318(12) 0.55462(6) 0.0177(3) Uani 1 1 d . . . . .
H43 H 0.035414 -0.054482 0.534624 0.021 Uiso 1 1 calc R U . . .
C44 C 0.16146(19) -0.15888(13) 0.51451(6) 0.0247(4) Uani 1 1 d . . . . .
H44A H 0.228809 -0.198367 0.533109 0.030 Uiso 1 1 calc R U . . .
H44B H 0.079942 -0.208390 0.494002 0.030 Uiso 1 1 calc R U . . .
C45 C 0.2401(2) -0.09783(15) 0.47721(7) 0.0362(5) Uani 1 1 d . . . . .
H45A H 0.176081 -0.055561 0.459958 0.054 Uiso 1 1 calc R U . . .
H45B H 0.267764 -0.144886 0.450953 0.054 Uiso 1 1 calc R U . . .
H45C H 0.327085 -0.053782 0.496720 0.054 Uiso 1 1 calc R U . . .
N51 N 0.22598(13) 0.47122(9) 0.08127(5) 0.0152(3) Uani 1 1 d . . . . .
O51 O 0.17887(12) 0.61545(8) 0.04346(4) 0.0206(2) Uani 1 1 d . . . . .
O52 O 0.33191(12) 0.36144(8) 0.13263(4) 0.0190(2) Uani 1 1 d . . . . .
O71 O 0.34718(13) 0.81012(9) -0.06825(4) 0.0231(3) Uani 1 1 d . . . . .
O72 O 0.33005(13) 1.02870(8) 0.08457(4) 0.0234(3) Uani 1 1 d . . . . .
O81 O 0.38307(12) 0.33564(8) 0.30763(4) 0.0200(2) Uani 1 1 d . . . . .
O82 O 0.83908(11) 0.33430(8) 0.25220(4) 0.0196(2) Uani 1 1 d . . . . .
C51 C 0.25754(16) 0.57409(11) 0.07215(6) 0.0153(3) Uani 1 1 d . . . . .
C52 C 0.39938(16) 0.61670(11) 0.10555(6) 0.0146(3) Uani 1 1 d . . . . .
C53 C 0.49058(16) 0.70878(11) 0.10675(6) 0.0144(3) Uani 1 1 d . . . . .
C54 C 0.61770(16) 0.72889(11) 0.14532(5) 0.0136(3) Uani 1 1 d . . . . .
C55 C 0.74301(16) 0.80674(11) 0.14174(6) 0.0147(3) Uani 1 1 d . . . . .
C56 C 0.76687(17) 0.84286(12) 0.09391(6) 0.0187(3) Uani 1 1 d . . . . .
H56 H 0.694588 0.822909 0.064020 0.022 Uiso 1 1 calc R U . . .
C57 C 0.89282(18) 0.90638(12) 0.08977(6) 0.0220(3) Uani 1 1 d . . . . .
H57 H 0.906616 0.929456 0.057119 0.026 Uiso 1 1 calc R U . . .
C58 C 1.00024(18) 0.93716(12) 0.13296(6) 0.0220(3) Uani 1 1 d . . . . .
H58 H 1.086804 0.981436 0.129989 0.026 Uiso 1 1 calc R U . . .
C59 C 0.97987(17) 0.90295(12) 0.17983(6) 0.0194(3) Uani 1 1 d . . . . .
H59 H 1.053062 0.924338 0.209334 0.023 Uiso 1 1 calc R U . . .
C60 C 0.85338(16) 0.83705(11) 0.18527(6) 0.0149(3) Uani 1 1 d . . . . .
C61 C 0.83470(16) 0.79729(11) 0.23476(6) 0.0154(3) Uani 1 1 d . . . . .
C62 C 0.92238(17) 0.84340(12) 0.28151(6) 0.0205(3) Uani 1 1 d . . . . .
H62 H 0.994116 0.901416 0.280787 0.025 Uiso 1 1 calc R U . . .
C63 C 0.90643(18) 0.80626(13) 0.32823(6) 0.0227(3) Uani 1 1 d . . . . .
H63 H 0.968260 0.837427 0.359280 0.027 Uiso 1 1 calc R U . . .
C64 C 0.79966(18) 0.72306(12) 0.32988(6) 0.0202(3) Uani 1 1 d . . . . .
H64 H 0.787501 0.697814 0.362193 0.024 Uiso 1 1 calc R U . . .
C65 C 0.71103(17) 0.67688(12) 0.28461(6) 0.0181(3) Uani 1 1 d . . . . .
H65 H 0.637009 0.620891 0.286337 0.022 Uiso 1 1 calc R U . . .
C66 C 0.72823(16) 0.71124(11) 0.23578(6) 0.0143(3) Uani 1 1 d . . . . .
C67 C 0.62846(16) 0.66709(11) 0.18740(6) 0.0136(3) Uani 1 1 d . . . . .
C68 C 0.54104(16) 0.56796(11) 0.18157(6) 0.0139(3) Uani 1 1 d . . . . .
C69 C 0.43213(16) 0.54422(11) 0.13904(6) 0.0144(3) Uani 1 1 d . . . . .
C70 C 0.32911(16) 0.44655(11) 0.11992(6) 0.0144(3) Uani 1 1 d . . . . .
C71 C 0.44608(16) 0.78407(11) 0.07100(6) 0.0152(3) Uani 1 1 d . . . . .
C72 C 0.42495(16) 0.75907(12) 0.01703(6) 0.0166(3) Uani 1 1 d . . . . .
H72 H 0.447101 0.696622 0.002553 0.020 Uiso 1 1 calc R U . . .
C73 C 0.37145(16) 0.82628(12) -0.01502(6) 0.0169(3) Uani 1 1 d . . . . .
C74 C 0.33702(17) 0.91816(12) 0.00585(6) 0.0185(3) Uani 1 1 d . . . . .
H74 H 0.298714 0.963458 -0.016421 0.022 Uiso 1 1 calc R U . . .
C75 C 0.35961(17) 0.94194(11) 0.05934(6) 0.0174(3) Uani 1 1 d . . . . .
C76 C 0.41633(16) 0.87576(11) 0.09220(6) 0.0166(3) Uani 1 1 d . . . . .
H76 H 0.434390 0.893544 0.128861 0.020 Uiso 1 1 calc R U . . .
C77 C 0.3945(2) 0.72329(13) -0.09187(6) 0.0256(4) Uani 1 1 d . . . . .
H77A H 0.497984 0.726553 -0.079562 0.038 Uiso 1 1 calc R U . . .
H77B H 0.377966 0.723052 -0.129815 0.038 Uiso 1 1 calc R U . . .
H77C H 0.340167 0.660664 -0.082427 0.038 Uiso 1 1 calc R U . . .
C78 C 0.2635(2) 1.09639(13) 0.05413(7) 0.0272(4) Uani 1 1 d . . . . .
H78A H 0.323669 1.118034 0.028192 0.041 Uiso 1 1 calc R U . . .
H78B H 0.252598 1.156425 0.076718 0.041 Uiso 1 1 calc R U . . .
H78C H 0.167980 1.061591 0.036370 0.041 Uiso 1 1 calc R U . . .
C81 C 0.56502(16) 0.48784(11) 0.21711(5) 0.0140(3) Uani 1 1 d . . . . .
C82 C 0.45825(16) 0.45389(11) 0.24656(6) 0.0148(3) Uani 1 1 d . . . . .
H82 H 0.372587 0.482939 0.245116 0.018 Uiso 1 1 calc R U . . .
C83 C 0.48015(16) 0.37688(11) 0.27793(6) 0.0147(3) Uani 1 1 d . . . . .
C84 C 0.60623(16) 0.33423(11) 0.28070(6) 0.0153(3) Uani 1 1 d . . . . .
H84 H 0.619932 0.281551 0.302274 0.018 Uiso 1 1 calc R U . . .
C85 C 0.71091(16) 0.36963(11) 0.25164(6) 0.0147(3) Uani 1 1 d . . . . .
C86 C 0.69032(16) 0.44661(11) 0.21950(6) 0.0148(3) Uani 1 1 d . . . . .
H86 H 0.762189 0.470355 0.199434 0.018 Uiso 1 1 calc R U . . .
C87 C 0.26898(18) 0.38975(13) 0.31627(6) 0.0231(4) Uani 1 1 d . . . . .
H87A H 0.309882 0.459722 0.331766 0.035 Uiso 1 1 calc R U . . .
H87B H 0.211447 0.355167 0.339979 0.035 Uiso 1 1 calc R U . . .
H87C H 0.207050 0.391623 0.283020 0.035 Uiso 1 1 calc R U . . .
C88 C 0.87002(18) 0.26642(13) 0.29024(7) 0.0237(4) Uani 1 1 d . . . . .
H88A H 0.870862 0.300557 0.325099 0.036 Uiso 1 1 calc R U . . .
H88B H 0.964853 0.247293 0.288022 0.036 Uiso 1 1 calc R U . . .
H88C H 0.795559 0.204887 0.283664 0.036 Uiso 1 1 calc R U . . .
C91 C -0.02456(19) 0.37915(13) 0.12709(7) 0.0270(4) Uani 1 1 d . . . . .
H91A H 0.061682 0.409408 0.152284 0.040 Uiso 1 1 calc R U . . .
H91B H -0.086066 0.328861 0.143110 0.040 Uiso 1 1 calc R U . . .
H91C H -0.078536 0.432975 0.116520 0.040 Uiso 1 1 calc R U . . .
C92 C 0.02078(18) 0.32675(12) 0.07954(6) 0.0220(3) Uani 1 1 d . . . . .
H92A H -0.067036 0.289612 0.056308 0.026 Uiso 1 1 calc R U . . .
H92B H 0.080333 0.275574 0.090993 0.026 Uiso 1 1 calc R U . . .
C93 C 0.10660(16) 0.39953(11) 0.04840(6) 0.0174(3) Uani 1 1 d . . . . .
H93 H 0.037976 0.441740 0.031922 0.021 Uiso 1 1 calc R U . . .
C94 C 0.16205(19) 0.34267(12) 0.00411(6) 0.0236(4) Uani 1 1 d . . . . .
H94A H 0.230787 0.300216 0.019224 0.028 Uiso 1 1 calc R U . . .
H94B H 0.079452 0.296045 -0.017600 0.028 Uiso 1 1 calc R U . . .
C95 C 0.2371(2) 0.41257(14) -0.03071(7) 0.0357(5) Uani 1 1 d . . . . .
H95A H 0.172317 0.458325 -0.043965 0.054 Uiso 1 1 calc R U . . .
H95B H 0.261249 0.371104 -0.060029 0.054 Uiso 1 1 calc R U . . .
H95C H 0.325867 0.453206 -0.010534 0.054 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'
O O 0.0106 0.0060 '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'
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
C20 N1 C1 111.96(12) . . ?
C20 N1 C43 126.40(12) . . ?
C1 N1 C43 121.41(12) . . ?
C23 O21 C27 117.20(12) . . ?
C25 O22 C28 117.15(12) . . ?
C33 O31 C37 118.06(12) . . ?
C35 O32 C38 116.21(12) . . ?
O1 C1 N1 124.07(14) . . ?
O1 C1 C2 130.01(14) . . ?
N1 C1 C2 105.90(12) . . ?
C3 C2 C19 122.25(14) . . ?
C3 C2 C1 130.30(13) . . ?
C19 C2 C1 107.42(13) . . ?
C2 C3 C4 116.90(13) . . ?
C2 C3 C21 118.03(13) . . ?
C4 C3 C21 125.02(13) . . ?
C3 C4 C17 119.53(13) . . ?
C3 C4 C5 122.17(13) . . ?
C17 C4 C5 118.20(13) . . ?
C10 C5 C6 117.85(14) . . ?
C10 C5 C4 120.17(13) . . ?
C6 C5 C4 121.64(14) . . ?
C7 C6 C5 121.55(15) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 119.90(16) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 120.05(16) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 121.22(16) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C5 119.34(15) . . ?
C9 C10 C11 121.36(15) . . ?
C5 C10 C11 119.29(14) . . ?
C12 C11 C16 119.36(15) . . ?
C12 C11 C10 120.97(15) . . ?
C16 C11 C10 119.67(14) . . ?
C13 C12 C11 121.35(16) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 119.75(15) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.85(15) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 121.84(15) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C11 C16 C15 117.73(14) . . ?
C11 C16 C17 120.14(13) . . ?
C15 C16 C17 121.88(14) . . ?
C4 C17 C18 119.52(13) . . ?
C4 C17 C16 117.64(13) . . ?
C18 C17 C16 122.81(13) . . ?
C19 C18 C17 116.99(13) . . ?
C19 C18 C31 118.05(13) . . ?
C17 C18 C31 124.85(13) . . ?
C18 C19 C2 121.66(14) . . ?
C18 C19 C20 130.70(13) . . ?
C2 C19 C20 107.64(13) . . ?
O2 C20 N1 124.76(14) . . ?
O2 C20 C19 129.38(14) . . ?
N1 C20 C19 105.81(12) . . ?
C26 C21 C22 121.01(14) . . ?
C26 C21 C3 120.12(13) . . ?
C22 C21 C3 118.76(13) . . ?
C23 C22 C21 119.06(14) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
O21 C23 C24 115.33(13) . . ?
O21 C23 C22 123.95(14) . . ?
C24 C23 C22 120.71(14) . . ?
C23 C24 C25 119.77(14) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
O22 C25 C24 115.23(13) . . ?
O22 C25 C26 124.15(14) . . ?
C24 C25 C26 120.62(14) . . ?
C21 C26 C25 118.77(14) . . ?
C21 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
O21 C27 H27A 109.5 . . ?
O21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O22 C28 H28A 109.5 . . ?
O22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C36 C31 C32 120.84(13) . . ?
C36 C31 C18 119.36(13) . . ?
C32 C31 C18 119.74(13) . . ?
C33 C32 C31 118.56(13) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
O31 C33 C32 124.78(13) . . ?
O31 C33 C34 113.88(13) . . ?
C32 C33 C34 121.32(14) . . ?
C35 C34 C33 119.24(13) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
O32 C35 C34 123.67(13) . . ?
O32 C35 C36 115.87(13) . . ?
C34 C35 C36 120.47(13) . . ?
C31 C36 C35 119.58(14) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
O31 C37 H37A 109.5 . . ?
O31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O32 C38 H38A 109.5 . . ?
O32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 C42 C43 114.17(14) . . ?
C41 C42 H42A 108.7 . . ?
C43 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
C43 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
N1 C43 C42 112.92(12) . . ?
N1 C43 C44 110.69(13) . . ?
C42 C43 C44 112.57(13) . . ?
N1 C43 H43 106.7 . . ?
C42 C43 H43 106.7 . . ?
C44 C43 H43 106.7 . . ?
C45 C44 C43 113.90(14) . . ?
C45 C44 H44A 108.8 . . ?
C43 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
C43 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C70 N51 C51 111.75(12) . . ?
C70 N51 C93 126.53(12) . . ?
C51 N51 C93 121.35(12) . . ?
C73 O71 C77 117.28(12) . . ?
C75 O72 C78 117.89(12) . . ?
C83 O81 C87 117.46(12) . . ?
C85 O82 C88 115.99(12) . . ?
O51 C51 N51 124.07(14) . . ?
O51 C51 C52 129.96(14) . . ?
N51 C51 C52 105.94(12) . . ?
C53 C52 C69 121.82(14) . . ?
C53 C52 C51 130.67(13) . . ?
C69 C52 C51 107.51(13) . . ?
C52 C53 C54 117.05(13) . . ?
C52 C53 C71 118.83(13) . . ?
C54 C53 C71 123.94(13) . . ?
C53 C54 C67 119.29(13) . . ?
C53 C54 C55 122.46(13) . . ?
C67 C54 C55 118.12(13) . . ?
C56 C55 C60 117.90(14) . . ?
C56 C55 C54 121.71(14) . . ?
C60 C55 C54 119.84(13) . . ?
C57 C56 C55 121.22(15) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C56 C57 C58 120.61(15) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C59 C58 C57 119.32(15) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C58 C59 C60 121.54(15) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 H59 119.2 . . ?
C59 C60 C55 119.40(14) . . ?
C59 C60 C61 121.37(14) . . ?
C55 C60 C61 119.22(13) . . ?
C62 C61 C66 119.39(14) . . ?
C62 C61 C60 120.84(14) . . ?
C66 C61 C60 119.77(13) . . ?
C63 C62 C61 121.35(15) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C62 C63 C64 119.77(15) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C65 C64 C63 120.11(15) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 121.35(15) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
C61 C66 C65 117.99(14) . . ?
C61 C66 C67 119.61(13) . . ?
C65 C66 C67 122.05(14) . . ?
C68 C67 C54 119.24(13) . . ?
C68 C67 C66 123.24(13) . . ?
C54 C67 C66 117.50(13) . . ?
C69 C68 C67 117.24(13) . . ?
C69 C68 C81 118.65(13) . . ?
C67 C68 C81 124.04(13) . . ?
C68 C69 C52 121.72(14) . . ?
C68 C69 C70 130.63(13) . . ?
C52 C69 C70 107.64(13) . . ?
O52 C70 N51 124.72(14) . . ?
O52 C70 C69 129.44(14) . . ?
N51 C70 C69 105.80(12) . . ?
C76 C71 C72 120.57(13) . . ?
C76 C71 C53 118.88(13) . . ?
C72 C71 C53 120.39(13) . . ?
C73 C72 C71 119.18(14) . . ?
C73 C72 H72 120.4 . . ?
C71 C72 H72 120.4 . . ?
O71 C73 C72 124.27(14) . . ?
O71 C73 C74 114.77(13) . . ?
C72 C73 C74 120.96(14) . . ?
C75 C74 C73 119.04(14) . . ?
C75 C74 H74 120.5 . . ?
C73 C74 H74 120.5 . . ?
O72 C75 C74 124.81(14) . . ?
O72 C75 C76 114.53(13) . . ?
C74 C75 C76 120.66(14) . . ?
C71 C76 C75 119.55(14) . . ?
C71 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
O71 C77 H77A 109.5 . . ?
O71 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O71 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O72 C78 H78A 109.5 . . ?
O72 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O72 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C86 C81 C82 120.88(13) . . ?
C86 C81 C68 119.64(13) . . ?
C82 C81 C68 119.46(13) . . ?
C83 C82 C81 118.64(13) . . ?
C83 C82 H82 120.7 . . ?
C81 C82 H82 120.7 . . ?
O81 C83 C82 124.30(13) . . ?
O81 C83 C84 114.52(12) . . ?
C82 C83 C84 121.17(14) . . ?
C85 C84 C83 119.21(13) . . ?
C85 C84 H84 120.4 . . ?
C83 C84 H84 120.4 . . ?
O82 C85 C84 123.86(13) . . ?
O82 C85 C86 115.68(13) . . ?
C84 C85 C86 120.46(13) . . ?
C81 C86 C85 119.64(13) . . ?
C81 C86 H86 120.2 . . ?
C85 C86 H86 120.2 . . ?
O81 C87 H87A 109.5 . . ?
O81 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
O81 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O82 C88 H88A 109.5 . . ?
O82 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
O82 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C91 C92 C93 114.23(13) . . ?
C91 C92 H92A 108.7 . . ?
C93 C92 H92A 108.7 . . ?
C91 C92 H92B 108.7 . . ?
C93 C92 H92B 108.7 . . ?
H92A C92 H92B 107.6 . . ?
N51 C93 C94 110.57(13) . . ?
N51 C93 C92 113.08(12) . . ?
C94 C93 C92 112.34(13) . . ?
N51 C93 H93 106.8 . . ?
C94 C93 H93 106.8 . . ?
C92 C93 H93 106.8 . . ?
C95 C94 C93 113.98(14) . . ?
C95 C94 H94A 108.8 . . ?
C93 C94 H94A 108.8 . . ?
C95 C94 H94B 108.8 . . ?
C93 C94 H94B 108.8 . . ?
H94A C94 H94B 107.7 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
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
N1 C20 1.3940(19) . ?
N1 C1 1.4019(19) . ?
N1 C43 1.4775(19) . ?
O1 C1 1.2101(18) . ?
O2 C20 1.2109(18) . ?
O21 C23 1.3701(18) . ?
O21 C27 1.423(2) . ?
O22 C25 1.3682(18) . ?
O22 C28 1.422(2) . ?
O31 C33 1.3640(18) . ?
O31 C37 1.4232(18) . ?
O32 C35 1.3691(17) . ?
O32 C38 1.4303(18) . ?
C1 C2 1.493(2) . ?
C2 C3 1.381(2) . ?
C2 C19 1.398(2) . ?
C3 C4 1.429(2) . ?
C3 C21 1.495(2) . ?
C4 C17 1.431(2) . ?
C4 C5 1.471(2) . ?
C5 C10 1.409(2) . ?
C5 C6 1.416(2) . ?
C6 C7 1.377(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.406(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.466(2) . ?
C11 C12 1.408(2) . ?
C11 C16 1.410(2) . ?
C12 C13 1.373(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.411(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.476(2) . ?
C17 C18 1.433(2) . ?
C18 C19 1.384(2) . ?
C18 C31 1.5032(19) . ?
C19 C20 1.499(2) . ?
C21 C26 1.393(2) . ?
C21 C22 1.394(2) . ?
C22 C23 1.390(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(2) . ?
C24 C25 1.389(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(2) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C36 1.383(2) . ?
C31 C32 1.402(2) . ?
C32 C33 1.388(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(2) . ?
C34 C35 1.383(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.400(2) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 C42 1.517(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.527(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.527(2) . ?
C43 H43 1.0000 . ?
C44 C45 1.524(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
N51 C70 1.3985(19) . ?
N51 C51 1.4050(19) . ?
N51 C93 1.4738(19) . ?
O51 C51 1.2081(18) . ?
O52 C70 1.2119(17) . ?
O71 C73 1.3678(18) . ?
O71 C77 1.4280(19) . ?
O72 C75 1.3682(18) . ?
O72 C78 1.4145(19) . ?
O81 C83 1.3676(18) . ?
O81 C87 1.4234(18) . ?
O82 C85 1.3685(17) . ?
O82 C88 1.4296(18) . ?
C51 C52 1.493(2) . ?
C52 C53 1.381(2) . ?
C52 C69 1.398(2) . ?
C53 C54 1.429(2) . ?
C53 C71 1.4953(19) . ?
C54 C67 1.4299(19) . ?
C54 C55 1.470(2) . ?
C55 C56 1.412(2) . ?
C55 C60 1.413(2) . ?
C56 C57 1.375(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.391(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.371(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.404(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.461(2) . ?
C61 C62 1.406(2) . ?
C61 C66 1.409(2) . ?
C62 C63 1.374(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.388(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.413(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.480(2) . ?
C67 C68 1.429(2) . ?
C68 C69 1.381(2) . ?
C68 C81 1.4960(19) . ?
C69 C70 1.499(2) . ?
C71 C76 1.384(2) . ?
C71 C72 1.398(2) . ?
C72 C73 1.381(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.401(2) . ?
C74 C75 1.383(2) . ?
C74 H74 0.9500 . ?
C75 C76 1.396(2) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C81 C86 1.380(2) . ?
C81 C82 1.400(2) . ?
C82 C83 1.389(2) . ?
C82 H82 0.9500 . ?
C83 C84 1.397(2) . ?
C84 C85 1.384(2) . ?
C84 H84 0.9500 . ?
C85 C86 1.399(2) . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C91 C92 1.520(2) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C93 1.531(2) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.528(2) . ?
C93 H93 1.0000 . ?
C94 C95 1.525(2) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
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
C20 N1 C1 O1 -172.91(14) . . . . ?
C43 N1 C1 O1 12.3(2) . . . . ?
C20 N1 C1 C2 5.30(16) . . . . ?
C43 N1 C1 C2 -169.53(12) . . . . ?
O1 C1 C2 C3 -14.4(3) . . . . ?
N1 C1 C2 C3 167.50(15) . . . . ?
O1 C1 C2 C19 167.55(16) . . . . ?
N1 C1 C2 C19 -10.50(16) . . . . ?
C19 C2 C3 C4 -4.2(2) . . . . ?
C1 C2 C3 C4 178.03(14) . . . . ?
C19 C2 C3 C21 178.01(13) . . . . ?
C1 C2 C3 C21 0.3(2) . . . . ?
C2 C3 C4 C17 -11.8(2) . . . . ?
C21 C3 C4 C17 165.82(14) . . . . ?
C2 C3 C4 C5 164.51(13) . . . . ?
C21 C3 C4 C5 -17.9(2) . . . . ?
C3 C4 C5 C10 166.88(14) . . . . ?
C17 C4 C5 C10 -16.8(2) . . . . ?
C3 C4 C5 C6 -20.1(2) . . . . ?
C17 C4 C5 C6 156.28(14) . . . . ?
C10 C5 C6 C7 -1.8(2) . . . . ?
C4 C5 C6 C7 -175.07(14) . . . . ?
C5 C6 C7 C8 -1.0(2) . . . . ?
C6 C7 C8 C9 2.6(3) . . . . ?
C7 C8 C9 C10 -1.3(3) . . . . ?
C8 C9 C10 C5 -1.6(2) . . . . ?
C8 C9 C10 C11 177.37(15) . . . . ?
C6 C5 C10 C9 3.1(2) . . . . ?
C4 C5 C10 C9 176.44(14) . . . . ?
C6 C5 C10 C11 -175.90(13) . . . . ?
C4 C5 C10 C11 -2.6(2) . . . . ?
C9 C10 C11 C12 13.3(2) . . . . ?
C5 C10 C11 C12 -167.68(14) . . . . ?
C9 C10 C11 C16 -165.83(14) . . . . ?
C5 C10 C11 C16 13.2(2) . . . . ?
C16 C11 C12 C13 1.0(2) . . . . ?
C10 C11 C12 C13 -178.14(15) . . . . ?
C11 C12 C13 C14 -2.8(2) . . . . ?
C12 C13 C14 C15 1.3(2) . . . . ?
C13 C14 C15 C16 2.0(2) . . . . ?
C12 C11 C16 C15 2.1(2) . . . . ?
C10 C11 C16 C15 -178.70(13) . . . . ?
C12 C11 C16 C17 176.46(13) . . . . ?
C10 C11 C16 C17 -4.4(2) . . . . ?
C14 C15 C16 C11 -3.6(2) . . . . ?
C14 C15 C16 C17 -177.88(14) . . . . ?
C3 C4 C17 C18 19.7(2) . . . . ?
C5 C4 C17 C18 -156.69(13) . . . . ?
C3 C4 C17 C16 -158.40(13) . . . . ?
C5 C4 C17 C16 25.17(19) . . . . ?
C11 C16 C17 C4 -14.9(2) . . . . ?
C15 C16 C17 C4 159.20(14) . . . . ?
C11 C16 C17 C18 167.02(13) . . . . ?
C15 C16 C17 C18 -18.9(2) . . . . ?
C4 C17 C18 C19 -11.2(2) . . . . ?
C16 C17 C18 C19 166.83(13) . . . . ?
C4 C17 C18 C31 164.99(13) . . . . ?
C16 C17 C18 C31 -17.0(2) . . . . ?
C17 C18 C19 C2 -4.7(2) . . . . ?
C31 C18 C19 C2 178.81(13) . . . . ?
C17 C18 C19 C20 174.84(14) . . . . ?
C31 C18 C19 C20 -1.6(2) . . . . ?
C3 C2 C19 C18 12.9(2) . . . . ?
C1 C2 C19 C18 -168.88(13) . . . . ?
C3 C2 C19 C20 -166.73(13) . . . . ?
C1 C2 C19 C20 11.47(16) . . . . ?
C1 N1 C20 O2 -176.14(14) . . . . ?
C43 N1 C20 O2 -1.6(2) . . . . ?
C1 N1 C20 C19 1.56(16) . . . . ?
C43 N1 C20 C19 176.08(13) . . . . ?
C18 C19 C20 O2 -10.4(3) . . . . ?
C2 C19 C20 O2 169.24(15) . . . . ?
C18 C19 C20 N1 172.07(15) . . . . ?
C2 C19 C20 N1 -8.32(16) . . . . ?
C2 C3 C21 C26 115.51(16) . . . . ?
C4 C3 C21 C26 -62.1(2) . . . . ?
C2 C3 C21 C22 -60.69(19) . . . . ?
C4 C3 C21 C22 121.74(17) . . . . ?
C26 C21 C22 C23 -1.0(2) . . . . ?
C3 C21 C22 C23 175.13(14) . . . . ?
C27 O21 C23 C24 168.80(14) . . . . ?
C27 O21 C23 C22 -12.3(2) . . . . ?
C21 C22 C23 O21 -179.77(14) . . . . ?
C21 C22 C23 C24 -1.0(2) . . . . ?
O21 C23 C24 C25 -179.76(14) . . . . ?
C22 C23 C24 C25 1.3(2) . . . . ?
C28 O22 C25 C24 -172.28(14) . . . . ?
C28 O22 C25 C26 8.5(2) . . . . ?
C23 C24 C25 O22 -178.96(14) . . . . ?
C23 C24 C25 C26 0.3(2) . . . . ?
C22 C21 C26 C25 2.6(2) . . . . ?
C3 C21 C26 C25 -173.52(14) . . . . ?
O22 C25 C26 C21 176.95(14) . . . . ?
C24 C25 C26 C21 -2.2(2) . . . . ?
C19 C18 C31 C36 111.33(16) . . . . ?
C17 C18 C31 C36 -64.8(2) . . . . ?
C19 C18 C31 C32 -65.85(19) . . . . ?
C17 C18 C31 C32 117.98(16) . . . . ?
C36 C31 C32 C33 -0.6(2) . . . . ?
C18 C31 C32 C33 176.52(13) . . . . ?
C37 O31 C33 C32 -12.3(2) . . . . ?
C37 O31 C33 C34 169.57(14) . . . . ?
C31 C32 C33 O31 -176.90(14) . . . . ?
C31 C32 C33 C34 1.1(2) . . . . ?
O31 C33 C34 C35 177.26(13) . . . . ?
C32 C33 C34 C35 -1.0(2) . . . . ?
C38 O32 C35 C34 -4.3(2) . . . . ?
C38 O32 C35 C36 175.56(13) . . . . ?
C33 C34 C35 O32 -179.87(14) . . . . ?
C33 C34 C35 C36 0.3(2) . . . . ?
C32 C31 C36 C35 0.0(2) . . . . ?
C18 C31 C36 C35 -177.19(13) . . . . ?
O32 C35 C36 C31 -179.65(13) . . . . ?
C34 C35 C36 C31 0.2(2) . . . . ?
C20 N1 C43 C42 49.2(2) . . . . ?
C1 N1 C43 C42 -136.74(14) . . . . ?
C20 N1 C43 C44 -78.03(18) . . . . ?
C1 N1 C43 C44 96.01(16) . . . . ?
C41 C42 C43 N1 47.41(19) . . . . ?
C41 C42 C43 C44 173.66(14) . . . . ?
N1 C43 C44 C45 -57.25(18) . . . . ?
C42 C43 C44 C45 175.31(15) . . . . ?
C70 N51 C51 O51 -174.18(14) . . . . ?
C93 N51 C51 O51 12.3(2) . . . . ?
C70 N51 C51 C52 4.18(16) . . . . ?
C93 N51 C51 C52 -169.30(12) . . . . ?
O51 C51 C52 C53 -12.0(3) . . . . ?
N51 C51 C52 C53 169.82(15) . . . . ?
O51 C51 C52 C69 168.07(16) . . . . ?
N51 C51 C52 C69 -10.16(16) . . . . ?
C69 C52 C53 C54 -2.5(2) . . . . ?
C51 C52 C53 C54 177.49(14) . . . . ?
C69 C52 C53 C71 -177.96(13) . . . . ?
C51 C52 C53 C71 2.1(2) . . . . ?
C52 C53 C54 C67 -14.3(2) . . . . ?
C71 C53 C54 C67 160.83(14) . . . . ?
C52 C53 C54 C55 161.55(13) . . . . ?
C71 C53 C54 C55 -23.3(2) . . . . ?
C53 C54 C55 C56 -20.7(2) . . . . ?
C67 C54 C55 C56 155.19(14) . . . . ?
C53 C54 C55 C60 167.91(13) . . . . ?
C67 C54 C55 C60 -16.2(2) . . . . ?
C60 C55 C56 C57 -0.6(2) . . . . ?
C54 C55 C56 C57 -172.15(14) . . . . ?
C55 C56 C57 C58 -0.3(2) . . . . ?
C56 C57 C58 C59 0.4(2) . . . . ?
C57 C58 C59 C60 0.4(2) . . . . ?
C58 C59 C60 C55 -1.3(2) . . . . ?
C58 C59 C60 C61 177.37(14) . . . . ?
C56 C55 C60 C59 1.4(2) . . . . ?
C54 C55 C60 C59 173.08(13) . . . . ?
C56 C55 C60 C61 -177.28(13) . . . . ?
C54 C55 C60 C61 -5.6(2) . . . . ?
C59 C60 C61 C62 17.1(2) . . . . ?
C55 C60 C61 C62 -164.21(14) . . . . ?
C59 C60 C61 C66 -162.44(14) . . . . ?
C55 C60 C61 C66 16.2(2) . . . . ?
C66 C61 C62 C63 0.0(2) . . . . ?
C60 C61 C62 C63 -179.56(14) . . . . ?
C61 C62 C63 C64 -1.5(2) . . . . ?
C62 C63 C64 C65 0.9(2) . . . . ?
C63 C64 C65 C66 1.3(2) . . . . ?
C62 C61 C66 C65 2.1(2) . . . . ?
C60 C61 C66 C65 -178.33(13) . . . . ?
C62 C61 C66 C67 175.46(13) . . . . ?
C60 C61 C66 C67 -5.0(2) . . . . ?
C64 C65 C66 C61 -2.8(2) . . . . ?
C64 C65 C66 C67 -175.98(14) . . . . ?
C53 C54 C67 C68 21.5(2) . . . . ?
C55 C54 C67 C68 -154.60(13) . . . . ?
C53 C54 C67 C66 -156.93(13) . . . . ?
C55 C54 C67 C66 27.00(19) . . . . ?
C61 C66 C67 C68 164.97(14) . . . . ?
C65 C66 C67 C68 -22.0(2) . . . . ?
C61 C66 C67 C54 -16.7(2) . . . . ?
C65 C66 C67 C54 156.38(14) . . . . ?
C54 C67 C68 C69 -11.2(2) . . . . ?
C66 C67 C68 C69 167.12(13) . . . . ?
C54 C67 C68 C81 165.88(13) . . . . ?
C66 C67 C68 C81 -15.8(2) . . . . ?
C67 C68 C69 C52 -5.7(2) . . . . ?
C81 C68 C69 C52 177.05(13) . . . . ?
C67 C68 C69 C70 175.61(14) . . . . ?
C81 C68 C69 C70 -1.6(2) . . . . ?
C53 C52 C69 C68 13.0(2) . . . . ?
C51 C52 C69 C68 -166.99(13) . . . . ?
C53 C52 C69 C70 -168.03(13) . . . . ?
C51 C52 C69 C70 11.95(16) . . . . ?
C51 N51 C70 O52 -174.97(14) . . . . ?
C93 N51 C70 O52 -1.9(2) . . . . ?
C51 N51 C70 C69 2.95(16) . . . . ?
C93 N51 C70 C69 176.01(13) . . . . ?
C68 C69 C70 O52 -12.8(3) . . . . ?
C52 C69 C70 O52 168.35(15) . . . . ?
C68 C69 C70 N51 169.37(15) . . . . ?
C52 C69 C70 N51 -9.44(16) . . . . ?
C52 C53 C71 C76 113.62(16) . . . . ?
C54 C53 C71 C76 -61.5(2) . . . . ?
C52 C53 C71 C72 -61.9(2) . . . . ?
C54 C53 C71 C72 123.06(16) . . . . ?
C76 C71 C72 C73 -1.1(2) . . . . ?
C53 C71 C72 C73 174.26(14) . . . . ?
C77 O71 C73 C72 -6.8(2) . . . . ?
C77 O71 C73 C74 173.48(14) . . . . ?
C71 C72 C73 O71 179.66(14) . . . . ?
C71 C72 C73 C74 -0.6(2) . . . . ?
O71 C73 C74 C75 -179.18(14) . . . . ?
C72 C73 C74 C75 1.1(2) . . . . ?
C78 O72 C75 C74 4.0(2) . . . . ?
C78 O72 C75 C76 -175.93(14) . . . . ?
C73 C74 C75 O72 -179.72(14) . . . . ?
C73 C74 C75 C76 0.2(2) . . . . ?
C72 C71 C76 C75 2.4(2) . . . . ?
C53 C71 C76 C75 -173.04(14) . . . . ?
O72 C75 C76 C71 177.99(14) . . . . ?
C74 C75 C76 C71 -2.0(2) . . . . ?
C69 C68 C81 C86 112.31(16) . . . . ?
C67 C68 C81 C86 -64.7(2) . . . . ?
C69 C68 C81 C82 -66.12(19) . . . . ?
C67 C68 C81 C82 116.86(16) . . . . ?
C86 C81 C82 C83 -0.7(2) . . . . ?
C68 C81 C82 C83 177.73(13) . . . . ?
C87 O81 C83 C82 -14.9(2) . . . . ?
C87 O81 C83 C84 165.95(13) . . . . ?
C81 C82 C83 O81 -178.55(13) . . . . ?
C81 C82 C83 C84 0.6(2) . . . . ?
O81 C83 C84 C85 179.25(13) . . . . ?
C82 C83 C84 C85 0.1(2) . . . . ?
C88 O82 C85 C84 -8.0(2) . . . . ?
C88 O82 C85 C86 171.49(13) . . . . ?
C83 C84 C85 O82 178.89(13) . . . . ?
C83 C84 C85 C86 -0.6(2) . . . . ?
C82 C81 C86 C85 0.2(2) . . . . ?
C68 C81 C86 C85 -178.21(13) . . . . ?
O82 C85 C86 C81 -179.05(13) . . . . ?
C84 C85 C86 C81 0.4(2) . . . . ?
C70 N51 C93 C94 -79.04(18) . . . . ?
C51 N51 C93 C94 93.41(16) . . . . ?
C70 N51 C93 C92 47.92(19) . . . . ?
C51 N51 C93 C92 -139.62(14) . . . . ?
C91 C92 C93 N51 48.54(18) . . . . ?
C91 C92 C93 C94 174.56(14) . . . . ?
N51 C93 C94 C95 -57.56(18) . . . . ?
C92 C93 C94 C95 175.08(15) . . . . ?
