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#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/00/4500066.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_4500066
loop_
_publ_author_name
'Dominic Laliberté'
'Thierry Maris'
'Patrick Eddy Ryan'
'James D. Wuest'
_publ_section_title
;
 Weak Interactions in the Crystal Structures of Tetraacetylenes Derived
 from Pentaerythrityl Tetraphenyl Ether
;
_journal_name_full               'Cryst. Growth & Design'
_journal_page_first              1335
_journal_page_last               1340
_journal_paper_doi               10.1021/cg050568p
_journal_volume                  6
_journal_year                    2006
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C61 H44 O4'
_chemical_formula_sum            'C61 H44 O4'
_chemical_formula_weight         840.96
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.0538(5)
_cell_length_b                   25.6951(12)
_cell_length_c                   34.3888(17)
_cell_measurement_reflns_used    10918
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      65.23
_cell_measurement_theta_min      2.57
_cell_volume                     8883.8(7)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS Smart 2K/Platform'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            64176
_diffrn_reflns_theta_full        70.16
_diffrn_reflns_theta_max         70.16
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0.01
_diffrn_standards_number         329
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0525P)²+0.7500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                5346
_reflns_number_total             8443
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jiw754
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4500066
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.74388(19) 0.36479(7) 0.98779(6) 0.0407(5) Uani 1 1 d .
C10 C 0.77207(19) 0.35768(8) 0.94434(6) 0.0477(5) Uani 1 1 d .
H10A H 0.8362 0.3839 0.9357 0.057 Uiso 1 1 calc R
H10B H 0.8108 0.3232 0.9398 0.057 Uiso 1 1 calc R
O10 O 0.65087(14) 0.36278(5) 0.92258(4) 0.0549(4) Uani 1 1 d .
C11 C 0.6340(2) 0.40560(8) 0.89892(6) 0.0441(5) Uani 1 1 d .
C12 C 0.7354(2) 0.43107(9) 0.88003(6) 0.0515(6) Uani 1 1 d .
H12 H 0.8238 0.4198 0.8830 0.062 Uiso 1 1 calc .
C13 C 0.7066(2) 0.47328(9) 0.85664(6) 0.0536(6) Uani 1 1 d .
H13 H 0.7771 0.4907 0.8442 0.064 Uiso 1 1 calc .
C14 C 0.5773(2) 0.49114(8) 0.85070(6) 0.0446(5) Uani 1 1 d .
C15 C 0.4773(2) 0.46383(8) 0.86973(6) 0.0507(5) Uani 1 1 d .
H15 H 0.3885 0.4743 0.8663 0.061 Uiso 1 1 calc .
C16 C 0.5043(2) 0.42201(8) 0.89344(6) 0.0504(5) Uani 1 1 d .
H16 H 0.4342 0.4045 0.9060 0.060 Uiso 1 1 calc .
C17 C 0.5487(2) 0.53687(8) 0.82578(6) 0.0463(5) Uani 1 1 d .
C18 C 0.6473(2) 0.57265(9) 0.81608(6) 0.0542(6) Uani 1 1 d .
H18 H 0.7345 0.5673 0.8251 0.065 Uiso 1 1 calc .
C19 C 0.6200(3) 0.61570(9) 0.79351(7) 0.0592(6) Uani 1 1 d .
H19 H 0.6889 0.6389 0.7872 0.071 Uiso 1 1 calc .
C20 C 0.4920(3) 0.62524(9) 0.77998(6) 0.0584(6) Uani 1 1 d .
C21 C 0.3937(3) 0.58968(10) 0.78940(7) 0.0699(7) Uani 1 1 d .
H21 H 0.3065 0.5952 0.7804 0.084 Uiso 1 1 calc .
C22 C 0.4209(2) 0.54644(9) 0.81155(7) 0.0633(7) Uani 1 1 d .
H22 H 0.3521 0.5228 0.8172 0.076 Uiso 1 1 calc .
C23 C 0.4644(3) 0.67092(10) 0.75734(8) 0.0745(8) Uani 1 1 d .
C24 C 0.4433(4) 0.70811(12) 0.73888(9) 0.1083(11) Uani 1 1 d .
H24 H 0.4263 0.7381 0.7240 0.130 Uiso 1 1 calc R
C30 C 0.6802(2) 0.41771(7) 0.99536(7) 0.0509(6) Uani 1 1 d .
H30A H 0.6022 0.4223 0.9786 0.061 Uiso 1 1 calc R
H30B H 0.6512 0.4200 1.0225 0.061 Uiso 1 1 calc R
O30 O 0.77624(14) 0.45734(5) 0.98730(5) 0.0591(4) Uani 1 1 d .
C31 C 0.7419(2) 0.50194(7) 0.96807(6) 0.0440(5) Uani 1 1 d .
C32 C 0.8473(2) 0.53418(8) 0.95900(7) 0.0509(5) Uani 1 1 d .
H32 H 0.9335 0.5253 0.9673 0.061 Uiso 1 1 calc .
C33 C 0.8275(2) 0.57894(8) 0.93807(7) 0.0488(5) Uani 1 1 d .
H33 H 0.9009 0.6002 0.9322 0.059 Uiso 1 1 calc .
C34 C 0.70136(19) 0.59383(7) 0.92518(6) 0.0415(5) Uani 1 1 d .
C35 C 0.5974(2) 0.56130(8) 0.93560(6) 0.0493(5) Uani 1 1 d .
H35 H 0.5108 0.5702 0.9277 0.059 Uiso 1 1 calc .
C36 C 0.6153(2) 0.51639(8) 0.95705(6) 0.0487(5) Uani 1 1 d .
H36 H 0.5417 0.4958 0.9641 0.058 Uiso 1 1 calc .
C37 C 0.6820(2) 0.64152(8) 0.90169(6) 0.0457(5) Uani 1 1 d .
C38 C 0.7883(3) 0.66825(13) 0.88684(12) 0.1252(15) Uani 1 1 d .
H38 H 0.8746 0.6555 0.8913 0.150 Uiso 1 1 calc .
C39 C 0.7726(3) 0.71322(13) 0.86557(12) 0.1341(16) Uani 1 1 d .
H39 H 0.8484 0.7306 0.8563 0.161 Uiso 1 1 calc .
C40 C 0.6491(2) 0.73328(9) 0.85757(7) 0.0580(6) Uani 1 1 d .
C41 C 0.5439(2) 0.70499(9) 0.86970(7) 0.0625(7) Uani 1 1 d .
H41 H 0.4576 0.7161 0.8633 0.075 Uiso 1 1 calc .
C42 C 0.5600(2) 0.66011(9) 0.89137(7) 0.0596(6) Uani 1 1 d .
H42 H 0.4839 0.6417 0.8993 0.072 Uiso 1 1 calc .
C43 C 0.6360(3) 0.78084(10) 0.83633(7) 0.0669(7) Uani 1 1 d .
C44 C 0.6281(3) 0.82092(11) 0.81946(9) 0.0895(9) Uani 1 1 d .
H44 H 0.6218 0.8527 0.8061 0.107 Uiso 1 1 calc R
C50 C 0.6483(2) 0.32313(7) 1.00250(6) 0.0464(5) Uani 1 1 d .
H50A H 0.6382 0.3260 1.0308 0.056 Uiso 1 1 calc R
H50B H 0.5606 0.3277 0.9905 0.056 Uiso 1 1 calc R
O50 O 0.70131(14) 0.27319(5) 0.99255(4) 0.0500(4) Uani 1 1 d .
C51 C 0.67975(19) 0.23144(7) 1.01665(6) 0.0408(5) Uani 1 1 d .
C52 C 0.5989(2) 0.23198(7) 1.04915(6) 0.0444(5) Uani 1 1 d .
H52 H 0.5495 0.2619 1.0555 0.053 Uiso 1 1 calc .
C53 C 0.59141(19) 0.18807(8) 1.07222(6) 0.0442(5) Uani 1 1 d .
H53 H 0.5385 0.1892 1.0947 0.053 Uiso 1 1 calc .
C54 C 0.65867(19) 0.14237(7) 1.06360(6) 0.0396(5) Uani 1 1 d .
C55 C 0.7362(2) 0.14242(7) 1.02981(6) 0.0449(5) Uani 1 1 d .
H55 H 0.7819 0.1120 1.0226 0.054 Uiso 1 1 calc .
C56 C 0.7470(2) 0.18614(8) 1.00689(6) 0.0450(5) Uani 1 1 d .
H56 H 0.8003 0.1853 0.9844 0.054 Uiso 1 1 calc .
C57 C 0.64329(19) 0.09577(7) 1.08873(6) 0.0418(5) Uani 1 1 d .
C58 C 0.6241(2) 0.10071(8) 1.12855(6) 0.0486(5) Uani 1 1 d .
H58 H 0.6273 0.1340 1.1399 0.058 Uiso 1 1 calc .
C59 C 0.6003(2) 0.05801(9) 1.15179(6) 0.0520(6) Uani 1 1 d .
H59 H 0.5877 0.0627 1.1787 0.062 Uiso 1 1 calc .
C60 C 0.5947(2) 0.00829(8) 1.13622(6) 0.0480(5) Uani 1 1 d .
C61 C 0.6198(2) 0.00263(8) 1.09681(7) 0.0526(6) Uani 1 1 d .
H61 H 0.6209 -0.0308 1.0858 0.063 Uiso 1 1 calc .
C62 C 0.6434(2) 0.04547(8) 1.07350(6) 0.0496(5) Uani 1 1 d .
H62 H 0.6598 0.0406 1.0468 0.059 Uiso 1 1 calc .
C63 C 0.5617(2) -0.03571(9) 1.16032(7) 0.0589(6) Uani 1 1 d .
C64 C 0.5323(3) -0.07146(10) 1.17972(8) 0.0760(8) Uani 1 1 d .
H64 H 0.5087 -0.1001 1.1953 0.091 Uiso 1 1 calc R
C70 C 0.8775(2) 0.36063(8) 1.00904(6) 0.0454(5) Uani 1 1 d .
H70A H 0.9147 0.3258 1.0053 0.055 Uiso 1 1 calc R
H70B H 0.9401 0.3860 0.9982 0.055 Uiso 1 1 calc R
O70 O 0.85977(14) 0.37032(5) 1.04983(4) 0.0508(4) Uani 1 1 d .
C71 C 0.86406(19) 0.32986(8) 1.07625(6) 0.0419(5) Uani 1 1 d .
C72 C 0.8134(2) 0.34152(8) 1.11282(7) 0.0497(5) Uani 1 1 d .
H72 H 0.7779 0.3747 1.1179 0.060 Uiso 1 1 calc .
C73 C 0.8152(2) 0.30443(8) 1.14160(6) 0.0521(6) Uani 1 1 d .
H73 H 0.7810 0.3129 1.1662 0.063 Uiso 1 1 calc .
C74 C 0.8661(2) 0.25486(8) 1.13541(6) 0.0478(5) Uani 1 1 d .
C75 C 0.9177(2) 0.24449(8) 1.09874(6) 0.0504(5) Uani 1 1 d .
H75 H 0.9538 0.2114 1.0937 0.060 Uiso 1 1 calc .
C76 C 0.9175(2) 0.28126(8) 1.06953(6) 0.0482(5) Uani 1 1 d .
H76 H 0.9538 0.2732 1.0451 0.058 Uiso 1 1 calc .
C77 C 0.8645(2) 0.21399(8) 1.16590(6) 0.0542(6) Uani 1 1 d .
C78 C 0.9678(3) 0.17833(9) 1.16934(7) 0.0632(7) Uani 1 1 d .
H78 H 1.0434 0.1820 1.1535 0.076 Uiso 1 1 calc .
C79 C 0.9619(3) 0.13772(10) 1.19540(8) 0.0784(8) Uani 1 1 d .
H79 H 1.0332 0.1142 1.1972 0.094 Uiso 1 1 calc .
C80 C 0.8519(4) 0.13132(10) 1.21892(7) 0.0825(9) Uani 1 1 d .
C81 C 0.7513(3) 0.16777(11) 1.21734(7) 0.0814(8) Uani 1 1 d .
H81 H 0.6780 0.1648 1.2342 0.098 Uiso 1 1 calc .
C82 C 0.7572(3) 0.20869(10) 1.19127(7) 0.0668(7) Uani 1 1 d .
H82 H 0.6879 0.2332 1.1906 0.080 Uiso 1 1 calc .
C83 C 0.8412(5) 0.08623(12) 1.24296(9) 0.1232(14) Uani 1 1 d .
C84 C 0.8326(6) 0.04773(14) 1.26127(10) 0.192(3) Uani 1 1 d .
H84 H 0.8257 0.0169 1.2759 0.230 Uiso 1 1 calc R
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'
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_publ_flag
C50 C1 C30 107.73(16) y
C50 C1 C10 110.89(17) y
C30 C1 C10 110.53(17) y
C50 C1 C70 110.18(16) y
C30 C1 C70 110.40(17) y
C10 C1 C70 107.14(16) y
O10 C10 C1 109.91(16) y
O10 C10 H10A 109.7 ?
C1 C10 H10A 109.7 ?
O10 C10 H10B 109.7 ?
C1 C10 H10B 109.7 ?
H10A C10 H10B 108.2 ?
C11 O10 C10 118.98(16) y
C12 C11 O10 124.60(19) y
C12 C11 C16 119.31(19) y
O10 C11 C16 116.06(18) y
C11 C12 C13 119.59(19) y
C11 C12 H12 120.2 ?
C13 C12 H12 120.2 ?
C12 C13 C14 122.66(19) y
C12 C13 H13 118.7 ?
C14 C13 H13 118.7 ?
C15 C14 C13 116.06(19) y
C15 C14 C17 122.13(19) y
C13 C14 C17 121.80(19) y
C16 C15 C14 122.08(19) y
C16 C15 H15 119 ?
C14 C15 H15 119 ?
C15 C16 C11 120.28(19) y
C15 C16 H16 119.9 ?
C11 C16 H16 119.9 ?
C18 C17 C22 117.1(2) y
C18 C17 C14 121.6(2) y
C22 C17 C14 121.4(2) y
C19 C18 C17 121.5(2) y
C19 C18 H18 119.3 ?
C17 C18 H18 119.3 ?
C18 C19 C20 121.0(2) y
C18 C19 H19 119.5 ?
C20 C19 H19 119.5 ?
C21 C20 C19 117.8(2) y
C21 C20 C23 121.9(2) y
C19 C20 C23 120.3(2) y
C22 C21 C20 121.4(2) y
C22 C21 H21 119.3 ?
C20 C21 H21 119.3 ?
C21 C22 C17 121.3(2) y
C21 C22 H22 119.4 ?
C17 C22 H22 119.4 ?
C24 C23 C20 179.4(4) y
C23 C24 H24 180 ?
O30 C30 C1 108.54(16) y
O30 C30 H30A 110 ?
C1 C30 H30A 110 ?
O30 C30 H30B 110 ?
C1 C30 H30B 110 ?
H30A C30 H30B 108.4 ?
C31 O30 C30 121.30(16) y
O30 C31 C36 126.29(19) y
O30 C31 C32 114.70(18) y
C36 C31 C32 119.01(19) y
C33 C32 C31 120.68(19) y
C33 C32 H32 119.7 ?
C31 C32 H32 119.7 ?
C32 C33 C34 121.86(19) y
C32 C33 H33 119.1 ?
C34 C33 H33 119.1 ?
C35 C34 C33 115.96(18) y
C35 C34 C37 122.78(18) y
C33 C34 C37 121.26(18) y
C36 C35 C34 122.95(19) y
C36 C35 H35 118.5 ?
C34 C35 H35 118.5 ?
C31 C36 C35 119.46(19) y
C31 C36 H36 120.3 ?
C35 C36 H36 120.3 ?
C42 C37 C38 115.4(2) y
C42 C37 C34 123.36(19) y
C38 C37 C34 121.1(2) y
C37 C38 C39 122.0(3) y
C37 C38 H38 119 ?
C39 C38 H38 119 ?
C40 C39 C38 121.7(3) y
C40 C39 H39 119.2 ?
C38 C39 H39 119.1 ?
C41 C40 C39 116.4(2) y
C41 C40 C43 123.1(2) y
C39 C40 C43 120.4(2) y
C40 C41 C42 121.7(2) y
C40 C41 H41 119.2 ?
C42 C41 H41 119.2 ?
C37 C42 C41 122.5(2) y
C37 C42 H42 118.7 ?
C41 C42 H42 118.7 ?
C44 C43 C40 178.0(3) y
C43 C44 H44 180 ?
O50 C50 C1 108.38(16) y
O50 C50 H50A 110 ?
C1 C50 H50A 110 ?
O50 C50 H50B 110 ?
C1 C50 H50B 110 ?
H50A C50 H50B 108.4 ?
C51 O50 C50 119.84(15) y
O50 C51 C52 124.97(18) y
O50 C51 C56 115.64(18) y
C52 C51 C56 119.39(18) y
C53 C52 C51 119.23(18) y
C53 C52 H52 120.4 ?
C51 C52 H52 120.4 ?
C52 C53 C54 122.82(19) y
C52 C53 H53 118.6 ?
C54 C53 H53 118.6 ?
C53 C54 C55 116.65(18) y
C53 C54 C57 120.50(18) y
C55 C54 C57 122.82(18) y
C56 C55 C54 121.32(18) y
C56 C55 H55 119.3 ?
C54 C55 H55 119.3 ?
C55 C56 C51 120.53(18) y
C55 C56 H56 119.7 ?
C51 C56 H56 119.7 ?
C58 C57 C62 117.08(19) y
C58 C57 C54 120.97(18) y
C62 C57 C54 121.92(18) y
C59 C58 C57 121.54(19) y
C59 C58 H58 119.2 ?
C57 C58 H58 119.2 ?
C58 C59 C60 121.1(2) y
C58 C59 H59 119.4 ?
C60 C59 H59 119.4 ?
C61 C60 C59 117.83(19) y
C61 C60 C63 121.5(2) y
C59 C60 C63 120.7(2) y
C62 C61 C60 121.0(2) y
C62 C61 H61 119.5 ?
C60 C61 H61 119.5 ?
C61 C62 C57 121.3(2) y
C61 C62 H62 119.3 ?
C57 C62 H62 119.3 ?
C64 C63 C60 178.7(3) y
C63 C64 H64 180 ?
O70 C70 C1 110.20(16) y
O70 C70 H70A 109.6 ?
C1 C70 H70A 109.6 ?
O70 C70 H70B 109.6 ?
C1 C70 H70B 109.6 ?
H70A C70 H70B 108.1 ?
C71 O70 C70 120.54(15) y
C76 C71 O70 125.70(19) y
C76 C71 C72 119.33(19) y
O70 C71 C72 114.92(18) y
C73 C72 C71 119.81(19) y
C73 C72 H72 120.1 ?
C71 C72 H72 120.1 ?
C72 C73 C74 122.1(2) y
C72 C73 H73 119 ?
C74 C73 H73 119 ?
C73 C74 C75 116.9(2) y
C73 C74 C77 122.5(2) y
C75 C74 C77 120.6(2) y
C76 C75 C74 122.0(2) y
C76 C75 H75 119 ?
C74 C75 H75 119 ?
C75 C76 C71 119.9(2) y
C75 C76 H76 120 ?
C71 C76 H76 120 ?
C78 C77 C82 117.4(2) y
C78 C77 C74 121.2(2) y
C82 C77 C74 121.3(2) y
C79 C78 C77 121.5(3) y
C79 C78 H78 119.2 ?
C77 C78 H78 119.2 ?
C78 C79 C80 120.4(3) y
C78 C79 H79 119.8 ?
C80 C79 H79 119.8 ?
C81 C80 C79 118.9(3) y
C81 C80 C83 121.3(3) y
C79 C80 C83 119.8(3) y
C80 C81 C82 120.7(3) y
C80 C81 H81 119.7 ?
C82 C81 H81 119.7 ?
C81 C82 C77 120.9(3) y
C81 C82 H82 119.6 ?
C77 C82 H82 119.6 ?
C84 C83 C80 177.0(3) y
C83 C84 H84 180 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C50 1.525(3) y
C1 C30 1.526(3) y
C1 C10 1.531(3) y
C1 C70 1.533(3) y
C10 O10 1.436(2) y
C10 H10a 0.98 ?
C10 H10b 0.98 ?
O10 C11 1.379(2) y
C11 C12 1.374(3) y
C11 C16 1.384(3) y
C12 C13 1.381(3) y
C12 H12 0.94 ?
C13 C14 1.394(3) y
C13 H13 0.94 ?
C14 C15 1.390(3) y
C14 C17 1.483(3) y
C15 C16 1.376(3) y
C15 H15 0.94 ?
C16 H16 0.94 ?
C17 C18 1.393(3) y
C17 C22 1.397(3) y
C18 C19 1.379(3) y
C18 H18 0.94 ?
C19 C20 1.390(3) y
C19 H19 0.94 ?
C20 C21 1.384(3) y
C20 C23 1.436(3) y
C21 C22 1.375(3) y
C21 H21 0.94 ?
C22 H22 0.94 ?
C23 C24 1.167(3) y
C24 H24 0.94 ?
C30 O30 1.431(2) y
C30 H30a 0.98 ?
C30 H30b 0.98 ?
O30 C31 1.367(2) y
C31 C36 1.379(3) y
C31 C32 1.381(3) y
C32 C33 1.371(3) y
C32 H32 0.94 ?
C33 C34 1.397(3) y
C33 H33 0.94 ?
C34 C35 1.385(3) y
C34 C37 1.480(3) y
C35 C36 1.382(3) y
C35 H35 0.94 ?
C36 H36 0.94 ?
C37 C42 1.364(3) y
C37 C38 1.369(3) y
C38 C39 1.377(4) y
C38 H38 0.94 ?
C39 C40 1.373(4) y
C39 H39 0.94 ?
C40 C41 1.349(3) y
C40 C43 1.430(3) y
C41 C42 1.383(3) y
C41 H41 0.94 ?
C42 H42 0.94 ?
C43 C44 1.185(3) y
C44 H44 0.94 ?
C50 O50 1.431(2) y
C50 H50a 0.98 ?
C50 H50b 0.98 ?
O50 C51 1.373(2) y
C51 C52 1.382(3) y
C51 C56 1.387(3) y
C52 C53 1.381(3) y
C52 H52 0.94 ?
C53 C54 1.387(3) y
C53 H53 0.94 ?
C54 C55 1.400(3) y
C54 C57 1.485(3) y
C55 C56 1.376(3) y
C55 H55 0.94 ?
C56 H56 0.94 ?
C57 C58 1.389(3) y
C57 C62 1.395(3) y
C58 C59 1.379(3) y
C58 H58 0.94 ?
C59 C60 1.386(3) y
C59 H59 0.94 ?
C60 C61 1.386(3) y
C60 C63 1.440(3) y
C61 C62 1.382(3) y
C61 H61 0.94 ?
C62 H62 0.94 ?
C63 C64 1.173(3) y
C64 H64 0.94 ?
C70 O70 1.435(2) y
C70 H70a 0.98 ?
C70 H70b 0.98 ?
O70 C71 1.381(2) y
C71 C76 1.379(3) y
C71 C72 1.390(3) y
C72 C73 1.374(3) y
C72 H72 0.94 ?
C73 C74 1.389(3) y
C73 H73 0.94 ?
C74 C75 1.389(3) y
C74 C77 1.484(3) y
C75 C76 1.379(3) y
C75 H75 0.94 ?
C76 H76 0.94 ?
C77 C78 1.390(3) y
C77 C82 1.394(3) y
C78 C79 1.377(3) y
C78 H78 0.94 ?
C79 C80 1.380(4) y
C79 H79 0.94 ?
C80 C81 1.379(4) y
C80 C83 1.427(4) y
C81 C82 1.383(3) y
C81 H81 0.94 ?
C82 H82 0.94 ?
C83 C84 1.176(4) y
C84 H84 0.94 ?
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_publ_flag
C50 C1 C10 O10 61.5(2) y
C30 C1 C10 O10 -57.9(2) y
C70 C1 C10 O10 -178.24(15) y
C1 C10 O10 C11 110.84(19) y
C10 O10 C11 C12 31.4(3) y
C10 O10 C11 C16 -150.78(19) y
O10 C11 C12 C13 179.23(19) y
C16 C11 C12 C13 1.5(3) y
C11 C12 C13 C14 -1.0(3) y
C12 C13 C14 C15 -0.1(3) y
C12 C13 C14 C17 179.4(2) y
C13 C14 C15 C16 0.8(3) y
C17 C14 C15 C16 -178.7(2) y
C14 C15 C16 C11 -0.3(3) y
C12 C11 C16 C15 -0.9(3) y
O10 C11 C16 C15 -178.81(19) y
C15 C14 C17 C18 161.1(2) y
C13 C14 C17 C18 -18.4(3) y
C15 C14 C17 C22 -17.8(3) y
C13 C14 C17 C22 162.8(2) y
C22 C17 C18 C19 0.2(3) y
C14 C17 C18 C19 -178.7(2) y
C17 C18 C19 C20 0.8(4) y
C18 C19 C20 C21 -1.0(4) y
C18 C19 C20 C23 178.4(2) y
C19 C20 C21 C22 0.3(4) y
C23 C20 C21 C22 -179.1(2) y
C20 C21 C22 C17 0.6(4) y
C18 C17 C22 C21 -0.9(4) y
C14 C17 C22 C21 178.1(2) y
C50 C1 C30 O30 171.26(17) y
C10 C1 C30 O30 -67.4(2) y
C70 C1 C30 O30 50.9(2) y
C1 C30 O30 C31 138.34(18) y
C30 O30 C31 C36 5.4(3) y
C30 O30 C31 C32 -173.88(19) y
O30 C31 C32 C33 176.83(19) y
C36 C31 C32 C33 -2.5(3) y
C31 C32 C33 C34 0.1(3) y
C32 C33 C34 C35 1.5(3) y
C32 C33 C34 C37 -178.3(2) y
C33 C34 C35 C36 -0.7(3) y
C37 C34 C35 C36 179.1(2) y
O30 C31 C36 C35 -176.0(2) y
C32 C31 C36 C35 3.2(3) y
C34 C35 C36 C31 -1.6(3) y
C35 C34 C37 C42 6.3(3) y
C33 C34 C37 C42 -174.0(2) y
C35 C34 C37 C38 -169.7(3) y
C33 C34 C37 C38 10.0(4) y
C42 C37 C38 C39 5.0(5) y
C34 C37 C38 C39 -178.7(3) y
C37 C38 C39 C40 -1.0(7) y
C38 C39 C40 C41 -3.7(6) y
C38 C39 C40 C43 178.2(3) y
C39 C40 C41 C42 4.3(4) y
C43 C40 C41 C42 -177.7(2) y
C38 C37 C42 C41 -4.4(4) y
C34 C37 C42 C41 179.4(2) y
C40 C41 C42 C37 -0.3(4) y
C30 C1 C50 O50 175.04(17) y
C10 C1 C50 O50 54.0(2) y
C70 C1 C50 O50 -64.5(2) y
C1 C50 O50 C51 147.14(17) y
C50 O50 C51 C52 6.2(3) y
C50 O50 C51 C56 -173.17(17) y
O50 C51 C52 C53 -176.43(18) y
C56 C51 C52 C53 2.9(3) y
C51 C52 C53 C54 -2.1(3) y
C52 C53 C54 C55 0.0(3) y
C52 C53 C54 C57 -177.88(19) y
C53 C54 C55 C56 1.3(3) y
C57 C54 C55 C56 179.15(19) y
C54 C55 C56 C51 -0.5(3) y
O50 C51 C56 C55 177.75(18) y
C52 C51 C56 C55 -1.6(3) y
C53 C54 C57 C58 -33.3(3) y
C55 C54 C57 C58 149.0(2) y
C53 C54 C57 C62 144.7(2) y
C55 C54 C57 C62 -33.0(3) y
C62 C57 C58 C59 -2.8(3) y
C54 C57 C58 C59 175.35(19) y
C57 C58 C59 C60 0.0(3) y
C58 C59 C60 C61 2.9(3) y
C58 C59 C60 C63 -176.2(2) y
C59 C60 C61 C62 -3.1(3) y
C63 C60 C61 C62 176.0(2) y
C60 C61 C62 C57 0.3(3) y
C58 C57 C62 C61 2.6(3) y
C54 C57 C62 C61 -175.5(2) y
C50 C1 C70 O70 -63.0(2) y
C30 C1 C70 O70 55.8(2) y
C10 C1 C70 O70 176.25(15) y
C1 C70 O70 C71 105.66(19) y
C70 O70 C71 C76 17.9(3) y
C70 O70 C71 C72 -164.57(18) y
C76 C71 C72 C73 -1.0(3) y
O70 C71 C72 C73 -178.67(19) y
C71 C72 C73 C74 -0.3(3) y
C72 C73 C74 C75 1.1(3) y
C72 C73 C74 C77 -177.9(2) y
C73 C74 C75 C76 -0.7(3) y
C77 C74 C75 C76 178.3(2) y
C74 C75 C76 C71 -0.5(3) y
O70 C71 C76 C75 178.79(19) y
C72 C71 C76 C75 1.4(3) y
C73 C74 C77 C78 -144.7(2) y
C75 C74 C77 C78 36.4(3) y
C73 C74 C77 C82 37.7(3) y
C75 C74 C77 C82 -141.2(2) y
C82 C77 C78 C79 3.2(3) y
C74 C77 C78 C79 -174.6(2) y
C77 C78 C79 C80 0.2(4) y
C78 C79 C80 C81 -3.4(4) y
C78 C79 C80 C83 173.7(3) y
C79 C80 C81 C82 3.2(4) y
C83 C80 C81 C82 -173.9(3) y
C80 C81 C82 C77 0.2(4) y
C78 C77 C82 C81 -3.4(4) y
C74 C77 C82 C81 174.4(2) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30661271
2 PubChem 102250925
