#------------------------------------------------------------------------------
#$Date: 2020-04-01 01:54:02 +0300 (Wed, 01 Apr 2020) $
#$Revision: 249876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/45/4134585.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_4134585
loop_
_publ_author_name
'Moore, Jeffrey S.'
'Jiang, Xing'
'Laffoon, Summer D.'
'Chen, Dandan'
'Pérez-Estrada, Salvador'
'Danis, Andrew S.'
'Rodríguez-López, Joaquín'
'Garcia-Garibay, Miguel A'
'Zhu, Jun'
_publ_section_title
;
 Kinetic Control in the Synthesis of a Möbius Tris((ethynyl)[5]helicene)
 Macrocycle Using Alkyne Metathesis.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01430
_journal_year                    2020
_chemical_formula_moiety         'C72 H36, 2(C4 H8 O2)'
_chemical_formula_sum            'C80 H52 O4'
_chemical_formula_weight         1077.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
; 
? 
;
_cell_angle_alpha                90
_cell_angle_beta                 101.2770(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2790(3)
_cell_length_b                   17.6696(3)
_cell_length_c                   19.8265(3)
_cell_measurement_reflns_used    38052
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.31
_cell_volume                     5592.86(16)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2014)'
_computing_data_collection       'APEX3 V2018.7-2 (Bruker, 2018)'
_computing_data_reduction
; 
SAINT V8.38A, XPREP v2014/2, (Bruker, 2014), SADABS V2016/2 
(Krause et al., 2015) 
;
_computing_molecular_graphics
; 
SHELXTL v2014-7 (Bruker, 2014), CrystalMaker v9.2.8 (CrystalMaker, 2016) 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2018-3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013-1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker D8 Venture/Photon II'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  dd41xs
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            107332
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.381
_diffrn_reflns_theta_min         2.305
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2256
_exptl_crystal_id                dd41xs
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (5 -1 -6) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         11441
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0487
_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)+(0.0522P)²+3.8691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1269
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9980
_reflns_number_total             11441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01430_si_002.cif
_cod_data_source_block           dd41xs
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4134585
_shelx_shelxl_version_number     2018/3
_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   0.967
_shelx_estimated_absorpt_t_max   0.988
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 0.77848(10) 0.26046(9) 0.10272(8) 0.0265(3) Uani 1 1 d . . . . .
C2 C 0.82258(11) 0.23249(9) 0.16644(8) 0.0305(3) Uani 1 1 d . . . . .
H2 H 0.793751 0.206521 0.196762 0.037 Uiso 1 1 calc R U . . .
C3 C 0.90739(11) 0.24335(10) 0.18385(8) 0.0327(4) Uani 1 1 d . . . . .
H3 H 0.937320 0.222860 0.225823 0.039 Uiso 1 1 calc R U . . .
C4 C 0.95163(10) 0.28424(10) 0.14103(9) 0.0316(3) Uani 1 1 d . . . . .
C5 C 1.04112(11) 0.28808(11) 0.15587(10) 0.0390(4) Uani 1 1 d . . . . .
H5 H 1.071602 0.268532 0.198049 0.047 Uiso 1 1 calc R U . . .
C6 C 1.08243(11) 0.31953(11) 0.10988(11) 0.0418(4) Uani 1 1 d . . . . .
H6 H 1.141896 0.317824 0.118748 0.050 Uiso 1 1 calc R U . . .
C7 C 1.03953(11) 0.35503(10) 0.04872(10) 0.0379(4) Uani 1 1 d . . . . .
C8 C 1.08511(13) 0.38134(11) -0.00172(12) 0.0475(5) Uani 1 1 d . . . . .
H8 H 1.144485 0.377860 0.007307 0.057 Uiso 1 1 calc R U . . .
C9 C 1.04475(14) 0.41093(11) -0.06180(11) 0.0480(5) Uani 1 1 d . . . . .
H9 H 1.074801 0.421133 -0.097319 0.058 Uiso 1 1 calc R U . . .
C10 C 0.95845(13) 0.42685(10) -0.07232(10) 0.0427(5) Uani 1 1 d . . . . .
C11 C 0.91766(16) 0.46255(11) -0.13488(10) 0.0514(6) Uani 1 1 d . . . . .
H11 H 0.948462 0.470390 -0.170327 0.062 Uiso 1 1 calc R U . . .
C12 C 0.83752(15) 0.48529(11) -0.14517(9) 0.0474(5) Uani 1 1 d . . . . .
H12 H 0.810712 0.504024 -0.188856 0.057 Uiso 1 1 calc R U . . .
C13 C 0.79280(13) 0.48120(10) -0.09018(8) 0.0387(4) Uani 1 1 d . . . . .
C14 C 0.71447(13) 0.51644(10) -0.09687(9) 0.0408(4) Uani 1 1 d . . . . .
H14 H 0.688381 0.536652 -0.140174 0.049 Uiso 1 1 calc R U . . .
C15 C 0.67504(12) 0.52229(10) -0.04256(8) 0.0368(4) Uani 1 1 d . . . . .
H15 H 0.621090 0.544740 -0.048354 0.044 Uiso 1 1 calc R U . . .
C16 C 0.71530(10) 0.49448(9) 0.02300(8) 0.0288(3) Uani 1 1 d . . . . .
C17 C 0.79155(10) 0.45837(9) 0.02997(8) 0.0275(3) Uani 1 1 d . . . . .
H17 H 0.818225 0.440755 0.074103 0.033 Uiso 1 1 calc R U . . .
C18 C 0.83135(11) 0.44670(9) -0.02661(8) 0.0310(4) Uani 1 1 d . . . . .
C19 C 0.91204(11) 0.41003(10) -0.02037(8) 0.0337(4) Uani 1 1 d . . . . .
C20 C 0.95154(11) 0.36278(9) 0.03636(9) 0.0319(4) Uani 1 1 d . . . . .
C21 C 0.90688(10) 0.31818(9) 0.07995(8) 0.0284(3) Uani 1 1 d . . . . .
C22 C 0.82085(10) 0.30127(9) 0.06071(8) 0.0267(3) Uani 1 1 d . . . . .
H22 H 0.790950 0.318473 0.017429 0.032 Uiso 1 1 calc R U . . .
C23 C 0.69031(10) 0.24754(9) 0.08138(8) 0.0269(3) Uani 1 1 d . . . . .
C24 C 0.61609(10) 0.23884(9) 0.06406(8) 0.0265(3) Uani 1 1 d . . . . .
C25 C 0.52651(10) 0.23363(9) 0.04927(7) 0.0263(3) Uani 1 1 d . . . . .
C26 C 0.47717(12) 0.29217(10) 0.01268(8) 0.0353(4) Uani 1 1 d . . . . .
H26 H 0.503133 0.334398 -0.004180 0.042 Uiso 1 1 calc R U . . .
C27 C 0.39196(12) 0.28707(10) 0.00202(9) 0.0377(4) Uani 1 1 d . . . . .
H27 H 0.358943 0.324433 -0.025196 0.045 Uiso 1 1 calc R U . . .
C28 C 0.35186(10) 0.22807(10) 0.03020(8) 0.0336(4) Uani 1 1 d . . . . .
C29 C 0.26221(11) 0.22243(13) 0.01555(9) 0.0448(5) Uani 1 1 d . . . . .
H29 H 0.229707 0.260700 -0.010836 0.054 Uiso 1 1 calc R U . . .
C30 C 0.22402(11) 0.16349(14) 0.03888(10) 0.0467(5) Uani 1 1 d . . . . .
H30 H 0.164851 0.159159 0.026069 0.056 Uiso 1 1 calc R U . . .
C31 C 0.26921(10) 0.10748(12) 0.08204(9) 0.0396(4) Uani 1 1 d . . . . .
C32 C 0.22473(11) 0.04501(14) 0.10223(10) 0.0479(5) Uani 1 1 d . . . . .
H32 H 0.165305 0.044300 0.090211 0.058 Uiso 1 1 calc R U . . .
C33 C 0.26488(12) -0.01297(13) 0.13790(10) 0.0462(5) Uani 1 1 d . . . . .
H33 H 0.234256 -0.056167 0.147322 0.055 Uiso 1 1 calc R U . . .
C34 C 0.35291(11) -0.01016(11) 0.16166(9) 0.0374(4) Uani 1 1 d . . . . .
C35 C 0.39472(13) -0.07489(11) 0.19429(9) 0.0429(5) Uani 1 1 d . . . . .
H35 H 0.363195 -0.119205 0.198827 0.052 Uiso 1 1 calc R U . . .
C36 C 0.47786(13) -0.07506(10) 0.21896(9) 0.0384(4) Uani 1 1 d . . . . .
H36 H 0.506034 -0.121026 0.233626 0.046 Uiso 1 1 calc R U . . .
C37 C 0.52343(10) -0.00553(9) 0.22290(8) 0.0282(3) Uani 1 1 d . . . . .
C38 C 0.60625(11) -0.00228(9) 0.26086(8) 0.0301(3) Uani 1 1 d . . . . .
H38 H 0.634793 -0.047932 0.276045 0.036 Uiso 1 1 calc R U . . .
C39 C 0.64593(10) 0.06511(9) 0.27609(8) 0.0269(3) Uani 1 1 d . . . . .
H39 H 0.702223 0.066253 0.300616 0.032 Uiso 1 1 calc R U . . .
C40 C 0.60304(9) 0.13377(8) 0.25525(7) 0.0224(3) Uani 1 1 d . . . . .
C41 C 0.52284(9) 0.13109(8) 0.21593(7) 0.0219(3) Uani 1 1 d . . . . .
H41 H 0.494073 0.177165 0.202737 0.026 Uiso 1 1 calc R U . . .
C42 C 0.48251(9) 0.06176(9) 0.19486(7) 0.0241(3) Uani 1 1 d . . . . .
C43 C 0.39855(10) 0.05666(9) 0.15217(8) 0.0281(3) Uani 1 1 d . . . . .
C44 C 0.35787(9) 0.11277(10) 0.10376(8) 0.0286(3) Uani 1 1 d . . . . .
C45 C 0.40007(9) 0.17127(9) 0.07131(7) 0.0263(3) Uani 1 1 d . . . . .
C46 C 0.48753(9) 0.17345(9) 0.07458(7) 0.0230(3) Uani 1 1 d . . . . .
H46 H 0.520689 0.132096 0.094894 0.028 Uiso 1 1 calc R U . . .
C47 C 0.64507(9) 0.20353(9) 0.27611(7) 0.0238(3) Uani 1 1 d . . . . .
C48 C 0.68654(9) 0.25799(9) 0.29673(7) 0.0239(3) Uani 1 1 d . . . . .
C49 C 0.73910(9) 0.31961(8) 0.32585(7) 0.0221(3) Uani 1 1 d . . . . .
C50 C 0.82703(9) 0.30796(9) 0.34311(7) 0.0238(3) Uani 1 1 d . . . . .
H50 H 0.850903 0.262568 0.329911 0.029 Uiso 1 1 calc R U . . .
C51 C 0.87709(9) 0.36248(9) 0.37883(7) 0.0242(3) Uani 1 1 d . . . . .
H51 H 0.935874 0.354466 0.390325 0.029 Uiso 1 1 calc R U . . .
C52 C 0.84329(9) 0.43035(9) 0.39896(7) 0.0223(3) Uani 1 1 d . . . . .
C53 C 0.89409(10) 0.48108(9) 0.44542(8) 0.0268(3) Uani 1 1 d . . . . .
H53 H 0.953232 0.475139 0.455152 0.032 Uiso 1 1 calc R U . . .
C54 C 0.85842(10) 0.53754(9) 0.47561(8) 0.0287(3) Uani 1 1 d . . . . .
H54 H 0.892294 0.567729 0.509822 0.034 Uiso 1 1 calc R U . . .
C55 C 0.77077(10) 0.55263(9) 0.45702(8) 0.0266(3) Uani 1 1 d . . . . .
C56 C 0.73251(11) 0.60487(9) 0.49601(8) 0.0324(4) Uani 1 1 d . . . . .
H56 H 0.766189 0.633200 0.531792 0.039 Uiso 1 1 calc R U . . .
C57 C 0.64833(12) 0.61440(10) 0.48237(9) 0.0352(4) Uani 1 1 d . . . . .
H57 H 0.622241 0.641753 0.513677 0.042 Uiso 1 1 calc R U . . .
C58 C 0.59884(11) 0.58374(9) 0.42156(9) 0.0319(4) Uani 1 1 d . . . . .
C59 C 0.51120(11) 0.60079(10) 0.40314(10) 0.0380(4) Uani 1 1 d . . . . .
H59 H 0.484018 0.623801 0.436142 0.046 Uiso 1 1 calc R U . . .
C60 C 0.46656(11) 0.58493(10) 0.34011(10) 0.0381(4) Uani 1 1 d . . . . .
H60 H 0.407584 0.592101 0.330474 0.046 Uiso 1 1 calc R U . . .
C61 C 0.50779(10) 0.55735(9) 0.28778(9) 0.0310(3) Uani 1 1 d . . . . .
C62 C 0.46686(10) 0.55865(10) 0.21835(10) 0.0359(4) Uani 1 1 d . . . . .
H62 H 0.408676 0.569743 0.207241 0.043 Uiso 1 1 calc R U . . .
C63 C 0.50902(10) 0.54431(10) 0.16674(9) 0.0348(4) Uani 1 1 d . . . . .
H63 H 0.480586 0.546920 0.120144 0.042 Uiso 1 1 calc R U . . .
C64 C 0.59544(9) 0.52547(9) 0.18261(8) 0.0281(3) Uani 1 1 d . . . . .
C65 C 0.63559(9) 0.52012(9) 0.25070(8) 0.0249(3) Uani 1 1 d . . . . .
H65 H 0.692958 0.505918 0.261117 0.030 Uiso 1 1 calc R U . . .
C66 C 0.59343(9) 0.53526(9) 0.30520(8) 0.0262(3) Uani 1 1 d . . . . .
C67 C 0.63720(10) 0.54058(9) 0.37633(8) 0.0259(3) Uani 1 1 d . . . . .
C68 C 0.72139(9) 0.51368(8) 0.40133(7) 0.0232(3) Uani 1 1 d . . . . .
C69 C 0.75638(9) 0.44524(8) 0.37742(7) 0.0214(3) Uani 1 1 d . . . . .
C70 C 0.70559(9) 0.38777(8) 0.34148(7) 0.0220(3) Uani 1 1 d . . . . .
H70 H 0.647058 0.396120 0.327728 0.026 Uiso 1 1 calc R U . . .
C71 C 0.67522(10) 0.50467(9) 0.08072(8) 0.0280(3) Uani 1 1 d . . . . .
C72 C 0.63983(9) 0.51358(9) 0.12785(8) 0.0280(3) Uani 1 1 d . . . . .
C73 C 0.46207(15) 0.35176(11) 0.18206(9) 0.0486(5) Uani 1 1 d D . . . .
H73A H 0.515674 0.324813 0.192431 0.073 Uiso 1 1 calc R U . . .
H73B H 0.469129 0.399233 0.158279 0.073 Uiso 1 1 calc R U . . .
H73C H 0.420329 0.320155 0.152551 0.073 Uiso 1 1 calc R U . . .
C74 C 0.43309(12) 0.36872(10) 0.24776(9) 0.0357(4) Uani 1 1 d D . . . .
O1 O 0.36867(9) 0.40054(10) 0.25266(7) 0.0560(4) Uani 1 1 d D . . . .
O2 O 0.48743(8) 0.34341(8) 0.30110(6) 0.0393(3) Uani 1 1 d D . . . .
C75 C 0.46856(11) 0.35288(11) 0.36895(8) 0.0370(4) Uani 1 1 d D . . . .
H75A H 0.407466 0.349158 0.367016 0.044 Uiso 1 1 calc R U . . .
H75B H 0.488204 0.402858 0.388213 0.044 Uiso 1 1 calc R U . . .
C76 C 0.51361(12) 0.29068(12) 0.41199(9) 0.0425(4) Uani 1 1 d D . . . .
H76A H 0.506918 0.296986 0.459726 0.064 Uiso 1 1 calc R U . . .
H76B H 0.573262 0.292452 0.410004 0.064 Uiso 1 1 calc R U . . .
H76C H 0.490224 0.241776 0.394487 0.064 Uiso 1 1 calc R U . . .
C77 C 0.1479(4) 0.2049(6) 0.3925(4) 0.0423(11) Uani 0.595(3) 1 d D U P A 1
H77A H 0.147725 0.241146 0.429933 0.064 Uiso 0.595(3) 1 calc R U P A 1
H77B H 0.154194 0.153495 0.411324 0.064 Uiso 0.595(3) 1 calc R U P A 1
H77C H 0.095042 0.208764 0.359162 0.064 Uiso 0.595(3) 1 calc R U P A 1
C78 C 0.2192(2) 0.22228(18) 0.35773(16) 0.0403(7) Uani 0.595(3) 1 d D U P A 1
O3 O 0.26982(17) 0.27286(15) 0.37303(15) 0.0482(7) Uani 0.595(3) 1 d D U P A 1
O4 O 0.22104(18) 0.17371(15) 0.30638(13) 0.0487(6) Uani 0.595(3) 1 d D U P A 1
C79 C 0.2881(3) 0.1810(3) 0.2670(3) 0.0405(10) Uani 0.595(3) 1 d D U P A 1
H79A H 0.341284 0.193547 0.298546 0.049 Uiso 0.595(3) 1 calc R U P A 1
H79B H 0.295590 0.132073 0.244572 0.049 Uiso 0.595(3) 1 calc R U P A 1
C80 C 0.2685(2) 0.2397(2) 0.21482(19) 0.0477(8) Uani 0.595(3) 1 d D U P A 1
H80A H 0.261207 0.288129 0.236961 0.072 Uiso 0.595(3) 1 calc R U P A 1
H80B H 0.216620 0.226533 0.182762 0.072 Uiso 0.595(3) 1 calc R U P A 1
H80C H 0.314394 0.243860 0.189604 0.072 Uiso 0.595(3) 1 calc R U P A 1
C77A C 0.2968(6) 0.1998(5) 0.2581(4) 0.0523(18) Uani 0.405(3) 1 d D U P A 2
H77D H 0.249481 0.198568 0.218980 0.079 Uiso 0.405(3) 1 calc R U P A 2
H77E H 0.325353 0.150764 0.262270 0.079 Uiso 0.405(3) 1 calc R U P A 2
H77F H 0.336099 0.239560 0.250664 0.079 Uiso 0.405(3) 1 calc R U P A 2
C78A C 0.2651(3) 0.2162(3) 0.3230(2) 0.0455(9) Uani 0.405(3) 1 d D U P A 2
O3A O 0.3108(4) 0.2355(4) 0.3767(2) 0.0799(15) Uani 0.405(3) 1 d D U P A 2
O4A O 0.1878(2) 0.1952(2) 0.3230(2) 0.0503(8) Uani 0.405(3) 1 d D U P A 2
C79A C 0.1596(6) 0.2053(10) 0.3881(5) 0.0444(15) Uani 0.405(3) 1 d D U P A 2
H79C H 0.197225 0.240477 0.418425 0.053 Uiso 0.405(3) 1 calc R U P A 2
H79D H 0.159255 0.156177 0.412037 0.053 Uiso 0.405(3) 1 calc R U P A 2
C80A C 0.0734(3) 0.2370(3) 0.3705(2) 0.0419(11) Uani 0.405(3) 1 d D U P A 2
H80D H 0.052413 0.246151 0.412862 0.063 Uiso 0.405(3) 1 calc R U P A 2
H80E H 0.036600 0.200939 0.341551 0.063 Uiso 0.405(3) 1 calc R U P A 2
H80F H 0.074506 0.284752 0.345591 0.063 Uiso 0.405(3) 1 calc R U P A 2
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 1.00 0.1110
1.00 0.00 -1.00 0.1130
-1.00 0.00 -1.00 0.0620
1.00 0.00 1.00 0.0750
0.00 1.00 0.00 0.1400
0.00 -1.00 0.00 0.2170
2.00 -3.00 -3.00 0.1830
-2.00 3.00 3.00 0.1290
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
C22 C1 C2 119.60(15) . . ?
C22 C1 C23 119.59(14) . . ?
C2 C1 C23 120.80(14) . . ?
C3 C2 C1 119.12(15) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 121.80(15) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C21 119.45(15) . . ?
C3 C4 C5 121.23(16) . . ?
C21 C4 C5 119.21(16) . . ?
C6 C5 C4 120.07(18) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 122.00(17) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C20 C7 C6 120.23(16) . . ?
C20 C7 C8 119.55(19) . . ?
C6 C7 C8 120.20(18) . . ?
C9 C8 C7 120.84(19) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.55(17) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C19 120.45(19) . . ?
C9 C10 C11 119.75(17) . . ?
C19 C10 C11 119.77(19) . . ?
C12 C11 C10 122.37(17) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C11 C12 C13 119.67(19) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 119.74(17) . . ?
C14 C13 C18 120.46(16) . . ?
C12 C13 C18 119.59(19) . . ?
C15 C14 C13 121.33(16) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 119.47(18) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 119.73(16) . . ?
C17 C16 C71 121.27(14) . . ?
C15 C16 C71 119.00(16) . . ?
C16 C17 C18 122.05(15) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C13 116.51(17) . . ?
C17 C18 C19 123.05(15) . . ?
C13 C18 C19 120.03(15) . . ?
C10 C19 C20 117.72(17) . . ?
C10 C19 C18 116.48(17) . . ?
C20 C19 C18 125.63(14) . . ?
C7 C20 C19 118.21(15) . . ?
C7 C20 C21 116.71(16) . . ?
C19 C20 C21 124.97(15) . . ?
C22 C21 C4 117.29(14) . . ?
C22 C21 C20 122.43(15) . . ?
C4 C21 C20 120.02(15) . . ?
C1 C22 C21 122.25(15) . . ?
C1 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C24 C23 C1 178.10(17) . . ?
C23 C24 C25 173.94(16) . . ?
C46 C25 C26 119.49(15) . . ?
C46 C25 C24 119.76(14) . . ?
C26 C25 C24 120.62(15) . . ?
C27 C26 C25 119.19(17) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 121.70(15) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C27 C28 C45 120.21(15) . . ?
C27 C28 C29 120.34(17) . . ?
C45 C28 C29 119.40(18) . . ?
C30 C29 C28 120.39(18) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 122.01(16) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C32 118.70(17) . . ?
C30 C31 C44 120.79(18) . . ?
C32 C31 C44 120.50(19) . . ?
C33 C32 C31 121.33(17) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 120.34(18) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C35 119.06(17) . . ?
C33 C34 C43 120.21(19) . . ?
C35 C34 C43 120.73(16) . . ?
C36 C35 C34 121.69(16) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 119.48(18) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C38 C37 C42 120.02(14) . . ?
C38 C37 C36 119.72(16) . . ?
C42 C37 C36 119.93(16) . . ?
C39 C38 C37 121.12(15) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 119.88(14) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 119.37(14) . . ?
C41 C40 C47 122.49(14) . . ?
C39 C40 C47 118.14(13) . . ?
C40 C41 C42 121.89(14) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C41 C42 C37 117.00(14) . . ?
C41 C42 C43 123.48(14) . . ?
C37 C42 C43 119.21(14) . . ?
C34 C43 C44 118.15(15) . . ?
C34 C43 C42 115.23(16) . . ?
C44 C43 C42 126.60(14) . . ?
C31 C44 C43 117.40(16) . . ?
C31 C44 C45 116.71(16) . . ?
C43 C44 C45 125.74(13) . . ?
C46 C45 C28 116.34(15) . . ?
C46 C45 C44 123.80(14) . . ?
C28 C45 C44 119.75(14) . . ?
C25 C46 C45 122.30(14) . . ?
C25 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
C48 C47 C40 173.82(16) . . ?
C47 C48 C49 175.57(16) . . ?
C70 C49 C50 119.71(13) . . ?
C70 C49 C48 121.41(13) . . ?
C50 C49 C48 118.73(13) . . ?
C51 C50 C49 119.56(14) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C50 C51 C52 121.35(13) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C51 C52 C69 119.58(13) . . ?
C51 C52 C53 120.54(13) . . ?
C69 C52 C53 119.67(14) . . ?
C54 C53 C52 120.29(14) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 121.20(14) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C68 C55 C56 119.88(15) . . ?
C68 C55 C54 119.91(14) . . ?
C56 C55 C54 120.17(15) . . ?
C57 C56 C55 120.36(16) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C56 C57 C58 120.40(15) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C67 C58 C57 119.81(15) . . ?
C67 C58 C59 119.56(16) . . ?
C57 C58 C59 120.48(15) . . ?
C60 C59 C58 121.48(16) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C59 C60 C61 120.04(16) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C62 C61 C66 119.71(15) . . ?
C62 C61 C60 120.37(15) . . ?
C66 C61 C60 119.65(16) . . ?
C63 C62 C61 121.32(15) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C62 C63 C64 119.99(16) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 119.40(15) . . ?
C65 C64 C72 121.16(14) . . ?
C63 C64 C72 119.43(14) . . ?
C64 C65 C66 121.70(14) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 H65 119.2 . . ?
C65 C66 C61 117.71(14) . . ?
C65 C66 C67 122.31(13) . . ?
C61 C66 C67 119.26(14) . . ?
C58 C67 C68 117.88(14) . . ?
C58 C67 C66 117.20(14) . . ?
C68 C67 C66 124.36(13) . . ?
C55 C68 C67 117.74(14) . . ?
C55 C68 C69 117.44(13) . . ?
C67 C68 C69 124.58(13) . . ?
C70 C69 C52 117.98(13) . . ?
C70 C69 C68 122.31(13) . . ?
C52 C69 C68 119.11(13) . . ?
C49 C70 C69 121.49(13) . . ?
C49 C70 H70 119.3 . . ?
C69 C70 H70 119.3 . . ?
C72 C71 C16 178.34(16) . . ?
C71 C72 C64 178.13(17) . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O1 C74 O2 123.33(16) . . ?
O1 C74 C73 125.95(17) . . ?
O2 C74 C73 110.71(16) . . ?
C74 O2 C75 118.42(13) . . ?
O2 C75 C76 106.04(14) . . ?
O2 C75 H75A 110.5 . . ?
C76 C75 H75A 110.5 . . ?
O2 C75 H75B 110.5 . . ?
C76 C75 H75B 110.5 . . ?
H75A C75 H75B 108.7 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O3 C78 O4 123.3(3) . . ?
O3 C78 C77 125.9(5) . . ?
O4 C78 C77 110.8(5) . . ?
C78 O4 C79 118.7(3) . . ?
C80 C79 O4 111.0(4) . . ?
C80 C79 H79A 109.4 . . ?
O4 C79 H79A 109.4 . . ?
C80 C79 H79B 109.4 . . ?
O4 C79 H79B 109.4 . . ?
H79A C79 H79B 108.0 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78A C77A H77D 109.5 . . ?
C78A C77A H77E 109.5 . . ?
H77D C77A H77E 109.5 . . ?
C78A C77A H77F 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
O3A C78A O4A 119.9(5) . . ?
O3A C78A C77A 123.2(6) . . ?
O4A C78A C77A 115.8(5) . . ?
C78A O4A C79A 115.7(6) . . ?
O4A C79A C80A 106.5(7) . . ?
O4A C79A H79C 110.4 . . ?
C80A C79A H79C 110.4 . . ?
O4A C79A H79D 110.4 . . ?
C80A C79A H79D 110.4 . . ?
H79C C79A H79D 108.6 . . ?
C79A C80A H80D 109.5 . . ?
C79A C80A H80E 109.5 . . ?
H80D C80A H80E 109.5 . . ?
C79A C80A H80F 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 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
C1 C22 1.383(2) . ?
C1 C2 1.415(2) . ?
C1 C23 1.433(2) . ?
C2 C3 1.370(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.414(2) . ?
C3 H3 0.9500 . ?
C4 C21 1.418(2) . ?
C4 C5 1.430(2) . ?
C5 C6 1.354(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.421(3) . ?
C6 H6 0.9500 . ?
C7 C20 1.412(2) . ?
C7 C8 1.434(3) . ?
C8 C9 1.348(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.408(3) . ?
C9 H9 0.9500 . ?
C10 C19 1.423(2) . ?
C10 C11 1.434(3) . ?
C11 C12 1.342(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.426(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(3) . ?
C13 C18 1.430(2) . ?
C14 C15 1.361(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.424(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(2) . ?
C16 C71 1.435(2) . ?
C17 C18 1.416(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.448(3) . ?
C19 C20 1.447(3) . ?
C20 C21 1.464(2) . ?
C21 C22 1.410(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.200(2) . ?
C24 C25 1.433(2) . ?
C25 C46 1.382(2) . ?
C25 C26 1.419(2) . ?
C26 C27 1.365(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.403(3) . ?
C27 H27 0.9500 . ?
C28 C45 1.427(2) . ?
C28 C29 1.435(2) . ?
C29 C30 1.341(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.417(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.420(3) . ?
C31 C44 1.426(2) . ?
C32 C33 1.340(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.419(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.421(3) . ?
C34 C43 1.427(2) . ?
C35 C36 1.346(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.429(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.411(2) . ?
C37 C42 1.422(2) . ?
C38 C39 1.360(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.420(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(2) . ?
C40 C47 1.431(2) . ?
C41 C42 1.414(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.463(2) . ?
C43 C44 1.447(2) . ?
C44 C45 1.459(2) . ?
C45 C46 1.413(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.201(2) . ?
C48 C49 1.434(2) . ?
C49 C70 1.382(2) . ?
C49 C50 1.420(2) . ?
C50 C51 1.367(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.409(2) . ?
C51 H51 0.9500 . ?
C52 C69 1.420(2) . ?
C52 C53 1.428(2) . ?
C53 C54 1.352(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.427(2) . ?
C54 H54 0.9500 . ?
C55 C68 1.411(2) . ?
C55 C56 1.423(2) . ?
C56 C57 1.354(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.420(3) . ?
C57 H57 0.9500 . ?
C58 C67 1.412(2) . ?
C58 C59 1.434(2) . ?
C59 C60 1.346(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.427(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.407(2) . ?
C61 C66 1.424(2) . ?
C62 C63 1.363(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.420(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.383(2) . ?
C64 C72 1.433(2) . ?
C65 C66 1.414(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.453(2) . ?
C67 C68 1.444(2) . ?
C68 C69 1.455(2) . ?
C69 C70 1.411(2) . ?
C70 H70 0.9500 . ?
C71 C72 1.200(2) . ?
C73 C74 1.500(2) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 O1 1.210(2) . ?
C74 O2 1.317(2) . ?
O2 C75 1.4468(19) . ?
C75 C76 1.493(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.493(6) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 O3 1.213(4) . ?
C78 O4 1.336(4) . ?
O4 C79 1.467(5) . ?
C79 C80 1.455(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C77A C78A 1.504(7) . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
C78A O3A 1.223(5) . ?
C78A O4A 1.312(5) . ?
O4A C79A 1.462(8) . ?
C79A C80A 1.487(8) . ?
C79A H79C 0.9900 . ?
C79A H79D 0.9900 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 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
C22 C1 C2 C3 -3.1(2) . . . . ?
C23 C1 C2 C3 177.41(15) . . . . ?
C1 C2 C3 C4 2.4(2) . . . . ?
C2 C3 C4 C21 3.1(2) . . . . ?
C2 C3 C4 C5 -172.97(16) . . . . ?
C3 C4 C5 C6 171.88(16) . . . . ?
C21 C4 C5 C6 -4.2(2) . . . . ?
C4 C5 C6 C7 5.2(3) . . . . ?
C5 C6 C7 C20 4.1(3) . . . . ?
C5 C6 C7 C8 -174.14(16) . . . . ?
C20 C7 C8 C9 -2.3(3) . . . . ?
C6 C7 C8 C9 175.95(17) . . . . ?
C7 C8 C9 C10 9.3(3) . . . . ?
C8 C9 C10 C19 -1.7(3) . . . . ?
C8 C9 C10 C11 176.21(17) . . . . ?
C9 C10 C11 C12 -173.80(18) . . . . ?
C19 C10 C11 C12 4.1(3) . . . . ?
C10 C11 C12 C13 6.4(3) . . . . ?
C11 C12 C13 C14 169.19(17) . . . . ?
C11 C12 C13 C18 -5.6(3) . . . . ?
C12 C13 C14 C15 -171.30(16) . . . . ?
C18 C13 C14 C15 3.4(3) . . . . ?
C13 C14 C15 C16 2.2(3) . . . . ?
C14 C15 C16 C17 -3.5(2) . . . . ?
C14 C15 C16 C71 176.60(15) . . . . ?
C15 C16 C17 C18 -1.0(2) . . . . ?
C71 C16 C17 C18 178.93(14) . . . . ?
C16 C17 C18 C13 6.3(2) . . . . ?
C16 C17 C18 C19 178.97(15) . . . . ?
C14 C13 C18 C17 -7.5(2) . . . . ?
C12 C13 C18 C17 167.21(15) . . . . ?
C14 C13 C18 C19 179.61(15) . . . . ?
C12 C13 C18 C19 -5.7(2) . . . . ?
C9 C10 C19 C20 -12.4(2) . . . . ?
C11 C10 C19 C20 169.67(15) . . . . ?
C9 C10 C19 C18 163.11(16) . . . . ?
C11 C10 C19 C18 -14.8(2) . . . . ?
C17 C18 C19 C10 -156.87(15) . . . . ?
C13 C18 C19 C10 15.5(2) . . . . ?
C17 C18 C19 C20 18.3(2) . . . . ?
C13 C18 C19 C20 -169.35(15) . . . . ?
C6 C7 C20 C19 169.88(15) . . . . ?
C8 C7 C20 C19 -11.8(2) . . . . ?
C6 C7 C20 C21 -13.7(2) . . . . ?
C8 C7 C20 C21 164.55(15) . . . . ?
C10 C19 C20 C7 18.9(2) . . . . ?
C18 C19 C20 C7 -156.22(15) . . . . ?
C10 C19 C20 C21 -157.20(15) . . . . ?
C18 C19 C20 C21 27.7(2) . . . . ?
C3 C4 C21 C22 -7.7(2) . . . . ?
C5 C4 C21 C22 168.44(15) . . . . ?
C3 C4 C21 C20 177.96(14) . . . . ?
C5 C4 C21 C20 -5.9(2) . . . . ?
C7 C20 C21 C22 -159.42(15) . . . . ?
C19 C20 C21 C22 16.7(2) . . . . ?
C7 C20 C21 C4 14.6(2) . . . . ?
C19 C20 C21 C4 -169.26(15) . . . . ?
C2 C1 C22 C21 -1.9(2) . . . . ?
C23 C1 C22 C21 177.65(14) . . . . ?
C4 C21 C22 C1 7.2(2) . . . . ?
C20 C21 C22 C1 -178.60(15) . . . . ?
C46 C25 C26 C27 -1.3(2) . . . . ?
C24 C25 C26 C27 -177.17(15) . . . . ?
C25 C26 C27 C28 4.3(2) . . . . ?
C26 C27 C28 C45 0.0(2) . . . . ?
C26 C27 C28 C29 -177.25(16) . . . . ?
C27 C28 C29 C30 175.78(17) . . . . ?
C45 C28 C29 C30 -1.5(2) . . . . ?
C28 C29 C30 C31 4.1(3) . . . . ?
C29 C30 C31 C32 -177.32(17) . . . . ?
C29 C30 C31 C44 1.4(3) . . . . ?
C30 C31 C32 C33 174.04(17) . . . . ?
C44 C31 C32 C33 -4.7(3) . . . . ?
C31 C32 C33 C34 5.6(3) . . . . ?
C32 C33 C34 C35 -174.79(17) . . . . ?
C32 C33 C34 C43 4.6(3) . . . . ?
C33 C34 C35 C36 -178.79(16) . . . . ?
C43 C34 C35 C36 1.8(3) . . . . ?
C34 C35 C36 C37 10.4(3) . . . . ?
C35 C36 C37 C38 167.37(15) . . . . ?
C35 C36 C37 C42 -6.0(2) . . . . ?
C42 C37 C38 C39 5.4(2) . . . . ?
C36 C37 C38 C39 -168.01(15) . . . . ?
C37 C38 C39 C40 1.7(2) . . . . ?
C38 C39 C40 C41 -3.9(2) . . . . ?
C38 C39 C40 C47 176.01(14) . . . . ?
C39 C40 C41 C42 -1.0(2) . . . . ?
C47 C40 C41 C42 179.09(13) . . . . ?
C40 C41 C42 C37 7.7(2) . . . . ?
C40 C41 C42 C43 -178.71(13) . . . . ?
C38 C37 C42 C41 -9.8(2) . . . . ?
C36 C37 C42 C41 163.51(14) . . . . ?
C38 C37 C42 C43 176.32(13) . . . . ?
C36 C37 C42 C43 -10.3(2) . . . . ?
C33 C34 C43 C44 -15.3(2) . . . . ?
C35 C34 C43 C44 164.13(14) . . . . ?
C33 C34 C43 C42 163.17(14) . . . . ?
C35 C34 C43 C42 -17.4(2) . . . . ?
C41 C42 C43 C34 -152.04(14) . . . . ?
C37 C42 C43 C34 21.4(2) . . . . ?
C41 C42 C43 C44 26.2(2) . . . . ?
C37 C42 C43 C44 -160.35(14) . . . . ?
C30 C31 C44 C43 175.17(15) . . . . ?
C32 C31 C44 C43 -6.1(2) . . . . ?
C30 C31 C44 C45 -9.0(2) . . . . ?
C32 C31 C44 C45 169.71(14) . . . . ?
C34 C43 C44 C31 15.6(2) . . . . ?
C42 C43 C44 C31 -162.59(14) . . . . ?
C34 C43 C44 C45 -159.73(14) . . . . ?
C42 C43 C44 C45 22.0(2) . . . . ?
C27 C28 C45 C46 -7.2(2) . . . . ?
C29 C28 C45 C46 170.17(14) . . . . ?
C27 C28 C45 C44 176.33(14) . . . . ?
C29 C28 C45 C44 -6.4(2) . . . . ?
C31 C44 C45 C46 -164.90(14) . . . . ?
C43 C44 C45 C46 10.5(2) . . . . ?
C31 C44 C45 C28 11.3(2) . . . . ?
C43 C44 C45 C28 -173.25(14) . . . . ?
C26 C25 C46 C45 -6.3(2) . . . . ?
C24 C25 C46 C45 169.61(13) . . . . ?
C28 C45 C46 C25 10.3(2) . . . . ?
C44 C45 C46 C25 -173.31(14) . . . . ?
C70 C49 C50 C51 4.1(2) . . . . ?
C48 C49 C50 C51 -171.66(13) . . . . ?
C49 C50 C51 C52 -0.1(2) . . . . ?
C50 C51 C52 C69 -4.8(2) . . . . ?
C50 C51 C52 C53 169.87(14) . . . . ?
C51 C52 C53 C54 -166.32(14) . . . . ?
C69 C52 C53 C54 8.4(2) . . . . ?
C52 C53 C54 C55 -6.2(2) . . . . ?
C53 C54 C55 C68 -6.7(2) . . . . ?
C53 C54 C55 C56 171.02(15) . . . . ?
C68 C55 C56 C57 3.6(2) . . . . ?
C54 C55 C56 C57 -174.16(15) . . . . ?
C55 C56 C57 C58 -11.9(2) . . . . ?
C56 C57 C58 C67 2.4(2) . . . . ?
C56 C57 C58 C59 -173.02(16) . . . . ?
C67 C58 C59 C60 -8.5(3) . . . . ?
C57 C58 C59 C60 167.02(17) . . . . ?
C58 C59 C60 C61 -6.2(3) . . . . ?
C59 C60 C61 C62 -163.91(17) . . . . ?
C59 C60 C61 C66 10.0(3) . . . . ?
C66 C61 C62 C63 -4.7(3) . . . . ?
C60 C61 C62 C63 169.24(17) . . . . ?
C61 C62 C63 C64 1.8(3) . . . . ?
C62 C63 C64 C65 1.5(3) . . . . ?
C62 C63 C64 C72 -177.45(16) . . . . ?
C63 C64 C65 C66 -2.0(2) . . . . ?
C72 C64 C65 C66 176.94(15) . . . . ?
C64 C65 C66 C61 -0.8(2) . . . . ?
C64 C65 C66 C67 -170.94(15) . . . . ?
C62 C61 C66 C65 4.1(2) . . . . ?
C60 C61 C66 C65 -169.89(15) . . . . ?
C62 C61 C66 C67 174.54(15) . . . . ?
C60 C61 C66 C67 0.6(2) . . . . ?
C57 C58 C67 C68 14.8(2) . . . . ?
C59 C58 C67 C68 -169.68(14) . . . . ?
C57 C58 C67 C66 -157.01(15) . . . . ?
C59 C58 C67 C66 18.5(2) . . . . ?
C65 C66 C67 C58 155.45(15) . . . . ?
C61 C66 C67 C58 -14.5(2) . . . . ?
C65 C66 C67 C68 -15.8(2) . . . . ?
C61 C66 C67 C68 174.21(14) . . . . ?
C56 C55 C68 C67 13.6(2) . . . . ?
C54 C55 C68 C67 -168.59(13) . . . . ?
C56 C55 C68 C69 -160.90(13) . . . . ?
C54 C55 C68 C69 16.9(2) . . . . ?
C58 C67 C68 C55 -22.5(2) . . . . ?
C66 C67 C68 C55 148.67(15) . . . . ?
C58 C67 C68 C69 151.59(14) . . . . ?
C66 C67 C68 C69 -37.2(2) . . . . ?
C51 C52 C69 C70 5.6(2) . . . . ?
C53 C52 C69 C70 -169.12(13) . . . . ?
C51 C52 C69 C68 176.94(13) . . . . ?
C53 C52 C69 C68 2.2(2) . . . . ?
C55 C68 C69 C70 156.39(13) . . . . ?
C67 C68 C69 C70 -17.7(2) . . . . ?
C55 C68 C69 C52 -14.53(19) . . . . ?
C67 C68 C69 C52 171.34(13) . . . . ?
C50 C49 C70 C69 -3.1(2) . . . . ?
C48 C49 C70 C69 172.46(13) . . . . ?
C52 C69 C70 C49 -1.7(2) . . . . ?
C68 C69 C70 C49 -172.72(13) . . . . ?
O1 C74 O2 C75 1.1(3) . . . . ?
C73 C74 O2 C75 -178.26(16) . . . . ?
C74 O2 C75 C76 153.27(16) . . . . ?
O3 C78 O4 C79 0.9(6) . . . . ?
C77 C78 O4 C79 -178.8(4) . . . . ?
C78 O4 C79 C80 -81.4(5) . . . . ?
O3A C78A O4A C79A 6.8(10) . . . . ?
C77A C78A O4A C79A 175.0(8) . . . . ?
C78A O4A C79A C80A 136.9(8) . . . . ?
