#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/70/4507063.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_4507063
loop_
_publ_author_name
'Natarajan, Palani'
'Bajpai, Alankriti'
'Venugopalan, Paloth'
'Moorthy, Jarugu Narasimha'
_publ_section_title
;
 Pseudopolymorphism of a Highly Adaptable Tetraarylpyrene Host that
 Exhibits Abundant Solid-State Guest Inclusion
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6134
_journal_paper_doi               10.1021/cg3012684
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C52 H50 O4, C10 H12'
_chemical_formula_sum            'C62 H62 O4'
_chemical_formula_weight         871.12
_chemical_name_common
tetra(2,6-dimethyl-4-methoxyphenyl)pyrene-dicyclopentadiene1
_chemical_name_systematic
;
 tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.804(9)
_cell_angle_beta                 93.331(9)
_cell_angle_gamma                97.280(9)
_cell_formula_units_Z            1
_cell_length_a                   6.801(3)
_cell_length_b                   12.486(6)
_cell_length_c                   14.756(7)
_cell_measurement_reflns_used    1629
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.50
_cell_volume                     1196.3(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6163
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4113
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0818P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                2960
_reflns_number_total             4113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3012684_si_001.cif
_cod_data_source_block           TPDP1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1196.4(10)
_cod_database_code               4507063
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7612(2) 0.57863(12) 0.45649(9) 0.0403(4) Uani 1 1 d . . .
O2 O 0.2819(2) 0.58325(11) 1.24350(10) 0.0368(4) Uani 1 1 d . . .
C1 C 0.8033(3) 0.79230(15) 0.84460(13) 0.0266(5) Uani 1 1 d . . .
C2 C 0.7000(3) 0.74161(15) 0.90488(13) 0.0274(5) Uani 1 1 d . . .
H2 H 0.6202 0.6729 0.8795 0.033 Uiso 1 1 calc R . .
C3 C 0.7110(3) 0.78916(14) 1.00143(13) 0.0249(4) Uani 1 1 d . . .
C4 C 0.8319(3) 0.89292(14) 1.04057(13) 0.0239(4) Uani 1 1 d . . .
C5 C 0.9386(3) 0.94728(14) 0.98068(13) 0.0241(4) Uani 1 1 d . . .
C6 C 0.9236(3) 0.89635(14) 0.88212(13) 0.0250(5) Uani 1 1 d . . .
C7 C 1.0335(3) 0.95388(15) 0.82459(13) 0.0265(5) Uani 1 1 d . . .
H7 H 1.0253 0.9213 0.7601 0.032 Uiso 1 1 calc R . .
C8 C 0.8522(3) 0.94709(15) 1.13948(13) 0.0269(5) Uani 1 1 d . . .
H8 H 0.7842 0.9125 1.1797 0.032 Uiso 1 1 calc R . .
C9 C 0.7860(3) 0.73691(15) 0.74142(13) 0.0273(5) Uani 1 1 d . . .
C10 C 0.9263(3) 0.66778(15) 0.70518(14) 0.0287(5) Uani 1 1 d . . .
C11 C 0.9131(3) 0.61792(15) 0.60932(13) 0.0313(5) Uani 1 1 d . . .
H11 H 1.0073 0.5734 0.5848 0.038 Uiso 1 1 calc R . .
C12 C 0.7610(3) 0.63356(15) 0.54934(13) 0.0303(5) Uani 1 1 d . . .
C13 C 0.6224(3) 0.70132(15) 0.58539(14) 0.0304(5) Uani 1 1 d . . .
H13 H 0.5193 0.7111 0.5454 0.036 Uiso 1 1 calc R . .
C14 C 0.6363(3) 0.75505(15) 0.68128(14) 0.0287(5) Uani 1 1 d . . .
C15 C 0.4929(3) 0.83489(18) 0.71684(15) 0.0395(6) Uani 1 1 d . . .
H15A H 0.4650 0.8320 0.7793 0.059 Uiso 1 1 calc R . .
H15B H 0.3715 0.8141 0.6759 0.059 Uiso 1 1 calc R . .
H15C H 0.5506 0.9096 0.7181 0.059 Uiso 1 1 calc R . .
C16 C 1.0865(3) 0.64652(18) 0.76985(15) 0.0385(5) Uani 1 1 d . . .
H16A H 1.0281 0.6018 0.8082 0.058 Uiso 1 1 calc R . .
H16B H 1.1534 0.7166 0.8095 0.058 Uiso 1 1 calc R . .
H16C H 1.1805 0.6076 0.7333 0.058 Uiso 1 1 calc R . .
C17 C 0.5969(4) 0.58374(18) 0.39414(15) 0.0416(6) Uani 1 1 d . . .
H17A H 0.4751 0.5577 0.4166 0.062 Uiso 1 1 calc R . .
H17B H 0.6082 0.5373 0.3324 0.062 Uiso 1 1 calc R . .
H17C H 0.5967 0.6597 0.3913 0.062 Uiso 1 1 calc R . .
C18 C 0.5925(3) 0.73281(15) 1.06244(13) 0.0244(4) Uani 1 1 d . . .
C19 C 0.4282(3) 0.77795(15) 1.10022(13) 0.0276(5) Uani 1 1 d . . .
C20 C 0.3232(3) 0.73007(15) 1.16182(14) 0.0294(5) Uani 1 1 d . . .
H20 H 0.2152 0.7611 1.1878 0.035 Uiso 1 1 calc R . .
C21 C 0.3787(3) 0.63666(15) 1.18455(13) 0.0283(5) Uani 1 1 d . . .
C22 C 0.5387(3) 0.59090(15) 1.14565(13) 0.0290(5) Uani 1 1 d . . .
H22 H 0.5741 0.5274 1.1604 0.035 Uiso 1 1 calc R . .
C23 C 0.6477(3) 0.63736(15) 1.08505(13) 0.0259(5) Uani 1 1 d . . .
C24 C 0.8213(3) 0.58501(16) 1.04469(14) 0.0319(5) Uani 1 1 d . . .
H24A H 0.8517 0.5302 1.0765 0.048 Uiso 1 1 calc R . .
H24B H 0.9349 0.6418 1.0529 0.048 Uiso 1 1 calc R . .
H24C H 0.7883 0.5495 0.9788 0.048 Uiso 1 1 calc R . .
C25 C 0.3602(3) 0.87711(17) 1.07410(15) 0.0367(5) Uani 1 1 d . . .
H25A H 0.2365 0.8906 1.0999 0.055 Uiso 1 1 calc R . .
H25B H 0.3420 0.8620 1.0068 0.055 Uiso 1 1 calc R . .
H25C H 0.4588 0.9419 1.0990 0.055 Uiso 1 1 calc R . .
C26 C 0.1401(4) 0.63930(19) 1.29680(16) 0.0427(6) Uani 1 1 d . . .
H26A H 0.2017 0.7129 1.3319 0.064 Uiso 1 1 calc R . .
H26B H 0.0919 0.5976 1.3394 0.064 Uiso 1 1 calc R . .
H26C H 0.0308 0.6453 1.2551 0.064 Uiso 1 1 calc R . .
C27 C 0.9151(8) 0.8970(4) 0.4468(4) 0.0635(16) Uani 0.50 1 d PD A -1
H27A H 0.9038 0.8164 0.4172 0.076 Uiso 0.50 1 calc PR A -1
C28 C 0.9989(12) 0.9353(7) 0.5494(5) 0.055(3) Uani 0.50 1 d PD A -1
H28A H 0.9492 0.8823 0.5846 0.066 Uiso 0.50 1 calc PR A -1
C29 C 0.9378(11) 1.0488(6) 0.5877(5) 0.050(2) Uani 0.50 1 d PD A -1
H29A H 0.8503 1.0463 0.6379 0.060 Uiso 0.50 1 calc PR A -1
C30 C 0.8185(9) 1.0603(4) 0.5010(4) 0.0556(16) Uani 0.50 1 d PD A -1
H30A H 0.7255 1.1150 0.5134 0.067 Uiso 0.50 1 calc PR A -1
C31 C 0.9552(13) 1.0711(8) 0.4255(5) 0.045(2) Uani 0.50 1 d PD A -1
H31A H 0.9908 1.1353 0.4058 0.055 Uiso 0.50 1 calc PR A -1
C32 C 1.0156(15) 0.9725(8) 0.3923(8) 0.069(3) Uani 0.50 1 d PD A -1
H32A H 1.1011 0.9539 0.3456 0.083 Uiso 0.50 1 calc PR A -1
C33 C 0.7240(9) 0.9408(4) 0.4651(5) 0.070(2) Uani 0.50 1 d PD A -1
H33A H 0.6563 0.9129 0.5124 0.084 Uiso 0.50 1 calc PR A -1
H33B H 0.6349 0.9274 0.4084 0.084 Uiso 0.50 1 calc PR A -1
C34 C 1.2231(10) 0.9627(5) 0.5632(5) 0.0684(18) Uani 0.50 1 d PD A -1
H34A H 1.3074 0.9092 0.5463 0.082 Uiso 0.50 1 calc PR A -1
C35 C 1.2887(9) 1.0711(5) 0.6019(5) 0.0750(19) Uani 0.50 1 d PD A -1
H35A H 1.4223 1.1024 0.6122 0.090 Uiso 0.50 1 calc PR A -1
C36 C 1.1232(8) 1.1349(4) 0.6264(4) 0.0559(15) Uani 0.50 1 d PD A -1
H36A H 1.1281 1.1963 0.5971 0.067 Uiso 0.50 1 calc PR A -1
H36B H 1.1263 1.1646 0.6941 0.067 Uiso 0.50 1 calc PR A -1
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_
_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
C12 O1 C17 117.23(16) . .
C21 O2 C26 117.03(15) . .
C2 C1 C6 119.06(18) . .
C2 C1 C9 120.38(18) . .
C6 C1 C9 120.57(17) . .
C3 C2 C1 122.83(18) . .
C3 C2 H2 118.6 . .
C1 C2 H2 118.6 . .
C2 C3 C4 119.04(17) . .
C2 C3 C18 120.61(17) . .
C4 C3 C18 120.33(16) . .
C3 C4 C5 119.50(17) . .
C3 C4 C8 122.44(17) . .
C5 C4 C8 118.05(17) . .
C6 C5 C4 119.97(17) . .
C6 C5 C5 119.9(2) . 2_777
C4 C5 C5 120.1(2) . 2_777
C1 C6 C5 119.60(17) . .
C1 C6 C7 122.31(17) . .
C5 C6 C7 118.09(17) . .
C8 C7 C6 122.15(18) 2_777 .
C8 C7 H7 118.9 2_777 .
C6 C7 H7 118.9 . .
C7 C8 C4 121.67(18) 2_777 .
C7 C8 H8 119.2 2_777 .
C4 C8 H8 119.2 . .
C14 C9 C10 120.08(18) . .
C14 C9 C1 120.83(17) . .
C10 C9 C1 119.08(18) . .
C11 C10 C9 119.28(18) . .
C11 C10 C16 120.36(17) . .
C9 C10 C16 120.35(17) . .
C10 C11 C12 120.83(18) . .
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 . .
O1 C12 C13 124.72(18) . .
O1 C12 C11 115.57(17) . .
C13 C12 C11 119.71(18) . .
C12 C13 C14 120.45(19) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C9 C14 C13 119.61(18) . .
C9 C14 C15 121.33(18) . .
C13 C14 C15 119.03(18) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C10 C16 H16A 109.5 . .
C10 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C10 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O1 C17 H17A 109.5 . .
O1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C23 119.63(17) . .
C19 C18 C3 119.35(16) . .
C23 C18 C3 120.99(17) . .
C20 C19 C18 119.95(17) . .
C20 C19 C25 119.18(18) . .
C18 C19 C25 120.86(17) . .
C21 C20 C19 120.31(18) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
O2 C21 C22 116.25(17) . .
O2 C21 C20 124.14(18) . .
C22 C21 C20 119.60(18) . .
C21 C22 C23 121.49(18) . .
C21 C22 H22 119.3 . .
C23 C22 H22 119.3 . .
C22 C23 C18 118.99(17) . .
C22 C23 C24 119.67(17) . .
C18 C23 C24 121.35(17) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C19 C25 H25A 109.5 . .
C19 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C19 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O2 C26 H26A 109.5 . .
O2 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O2 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C33 C27 C32 103.0(5) . .
C33 C27 C28 94.3(5) . .
C32 C27 C28 110.0(7) . .
C33 C27 H27A 115.6 . .
C32 C27 H27A 115.6 . .
C28 C27 H27A 115.6 . .
C29 C28 C34 101.6(7) . .
C29 C28 C27 105.8(5) . .
C34 C28 C27 113.8(6) . .
C29 C28 H28A 111.7 . .
C34 C28 H28A 111.7 . .
C27 C28 H28A 111.7 . .
C28 C29 C30 100.2(5) . .
C28 C29 C36 109.4(6) . .
C30 C29 C36 117.1(5) . .
C28 C29 H29A 109.9 . .
C30 C29 H29A 109.9 . .
C36 C29 H29A 109.9 . .
C33 C30 C31 101.3(5) . .
C33 C30 C29 97.6(5) . .
C31 C30 C29 110.0(6) . .
C33 C30 H30A 115.3 . .
C31 C30 H30A 115.3 . .
C29 C30 H30A 115.3 . .
C32 C31 C30 107.9(8) . .
C32 C31 H31A 126.0 . .
C30 C31 H31A 126.0 . .
C31 C32 C27 105.1(8) . .
C31 C32 H32A 127.4 . .
C27 C32 H32A 127.4 . .
C27 C33 C30 94.6(5) . .
C27 C33 H33A 112.8 . .
C30 C33 H33A 112.8 . .
C27 C33 H33B 112.8 . .
C30 C33 H33B 112.8 . .
H33A C33 H33B 110.3 . .
C35 C34 C28 113.5(6) . .
C35 C34 H34A 123.3 . .
C28 C34 H34A 123.3 . .
C34 C35 C36 111.5(6) . .
C34 C35 H35A 124.3 . .
C36 C35 H35A 124.3 . .
C35 C36 C29 103.8(5) . .
C35 C36 H36A 111.0 . .
C29 C36 H36A 111.0 . .
C35 C36 H36B 111.0 . .
C29 C36 H36B 111.0 . .
H36A C36 H36B 109.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C12 1.367(2) .
O1 C17 1.424(3) .
O2 C21 1.373(2) .
O2 C26 1.420(2) .
C1 C2 1.390(3) .
C1 C6 1.405(3) .
C1 C9 1.494(3) .
C2 C3 1.390(3) .
C2 H2 0.9300 .
C3 C4 1.407(3) .
C3 C18 1.490(3) .
C4 C5 1.423(3) .
C4 C8 1.434(3) .
C5 C6 1.422(3) .
C5 C5 1.427(4) 2_777
C6 C7 1.430(3) .
C7 C8 1.337(3) 2_777
C7 H7 0.9300 .
C8 C7 1.337(3) 2_777
C8 H8 0.9300 .
C9 C14 1.390(3) .
C9 C10 1.405(3) .
C10 C11 1.385(3) .
C10 C16 1.500(3) .
C11 C12 1.387(3) .
C11 H11 0.9300 .
C12 C13 1.385(3) .
C13 C14 1.394(3) .
C13 H13 0.9300 .
C14 C15 1.503(3) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.396(3) .
C18 C23 1.405(3) .
C19 C20 1.392(3) .
C19 C25 1.505(3) .
C20 C21 1.383(3) .
C20 H20 0.9300 .
C21 C22 1.379(3) .
C22 C23 1.385(3) .
C22 H22 0.9300 .
C23 C24 1.501(3) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C33 1.485(6) .
C27 C32 1.513(6) .
C27 C28 1.519(6) .
C27 H27A 0.9800 .
C28 C29 1.506(6) .
C28 C34 1.510(6) .
C28 H28A 0.9800 .
C29 C30 1.524(6) .
C29 C36 1.527(6) .
C29 H29A 0.9800 .
C30 C33 1.494(6) .
C30 C31 1.513(6) .
C30 H30A 0.9800 .
C31 C32 1.330(6) .
C31 H31A 0.9300 .
C32 H32A 0.9300 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.335(6) .
C34 H34A 0.9300 .
C35 C36 1.470(6) .
C35 H35A 0.9300 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
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_4
C6 C1 C2 C3 -0.3(3) . .
C9 C1 C2 C3 179.82(17) . .
C1 C2 C3 C4 -0.2(3) . .
C1 C2 C3 C18 178.17(18) . .
C2 C3 C4 C5 0.5(3) . .
C18 C3 C4 C5 -177.84(16) . .
C2 C3 C4 C8 -179.58(17) . .
C18 C3 C4 C8 2.1(3) . .
C3 C4 C5 C6 -0.4(3) . .
C8 C4 C5 C6 179.72(16) . .
C3 C4 C5 C5 179.8(2) . 2_777
C8 C4 C5 C5 -0.1(3) . 2_777
C2 C1 C6 C5 0.4(3) . .
C9 C1 C6 C5 -179.68(17) . .
C2 C1 C6 C7 -179.72(18) . .
C9 C1 C6 C7 0.2(3) . .
C4 C5 C6 C1 -0.1(3) . .
C5 C5 C6 C1 179.7(2) 2_777 .
C4 C5 C6 C7 -179.96(17) . .
C5 C5 C6 C7 -0.1(3) 2_777 .
C1 C6 C7 C8 179.95(18) . 2_777
C5 C6 C7 C8 -0.2(3) . 2_777
C3 C4 C8 C7 -179.46(18) . 2_777
C5 C4 C8 C7 0.4(3) . 2_777
C2 C1 C9 C14 88.3(2) . .
C6 C1 C9 C14 -91.6(2) . .
C2 C1 C9 C10 -93.1(2) . .
C6 C1 C9 C10 87.0(2) . .
C14 C9 C10 C11 -0.2(3) . .
C1 C9 C10 C11 -178.81(17) . .
C14 C9 C10 C16 -179.12(18) . .
C1 C9 C10 C16 2.3(3) . .
C9 C10 C11 C12 -1.4(3) . .
C16 C10 C11 C12 177.50(18) . .
C17 O1 C12 C13 -5.9(3) . .
C17 O1 C12 C11 174.08(17) . .
C10 C11 C12 O1 -178.89(17) . .
C10 C11 C12 C13 1.1(3) . .
O1 C12 C13 C14 -179.19(18) . .
C11 C12 C13 C14 0.9(3) . .
C10 C9 C14 C13 2.1(3) . .
C1 C9 C14 C13 -179.33(17) . .
C10 C9 C14 C15 -175.60(17) . .
C1 C9 C14 C15 2.9(3) . .
C12 C13 C14 C9 -2.5(3) . .
C12 C13 C14 C15 175.33(18) . .
C2 C3 C18 C19 -107.6(2) . .
C4 C3 C18 C19 70.7(3) . .
C2 C3 C18 C23 74.6(3) . .
C4 C3 C18 C23 -107.1(2) . .
C23 C18 C19 C20 1.6(3) . .
C3 C18 C19 C20 -176.18(18) . .
C23 C18 C19 C25 -177.39(18) . .
C3 C18 C19 C25 4.8(3) . .
C18 C19 C20 C21 -1.1(3) . .
C25 C19 C20 C21 177.90(19) . .
C26 O2 C21 C22 169.36(19) . .
C26 O2 C21 C20 -11.7(3) . .
C19 C20 C21 O2 -179.03(18) . .
C19 C20 C21 C22 -0.1(3) . .
O2 C21 C22 C23 179.93(18) . .
C20 C21 C22 C23 1.0(3) . .
C21 C22 C23 C18 -0.5(3) . .
C21 C22 C23 C24 179.73(18) . .
C19 C18 C23 C22 -0.8(3) . .
C3 C18 C23 C22 176.94(17) . .
C19 C18 C23 C24 178.96(18) . .
C3 C18 C23 C24 -3.3(3) . .
C33 C27 C28 C29 -39.8(7) . .
C32 C27 C28 C29 65.7(7) . .
C33 C27 C28 C34 -150.5(6) . .
C32 C27 C28 C34 -45.0(9) . .
C34 C28 C29 C30 120.7(6) . .
C27 C28 C29 C30 1.6(8) . .
C34 C28 C29 C36 -3.0(7) . .
C27 C28 C29 C36 -122.1(6) . .
C28 C29 C30 C33 37.3(7) . .
C36 C29 C30 C33 155.4(6) . .
C28 C29 C30 C31 -67.7(6) . .
C36 C29 C30 C31 50.4(10) . .
C33 C30 C31 C32 -32.1(9) . .
C29 C30 C31 C32 70.4(8) . .
C30 C31 C32 C27 0.4(10) . .
C33 C27 C32 C31 31.9(9) . .
C28 C27 C32 C31 -67.6(9) . .
C32 C27 C33 C30 -48.9(6) . .
C28 C27 C33 C30 62.8(5) . .
C31 C30 C33 C27 48.1(6) . .
C29 C30 C33 C27 -64.1(5) . .
C29 C28 C34 C35 -0.1(8) . .
C27 C28 C34 C35 113.0(8) . .
C28 C34 C35 C36 3.4(9) . .
C34 C35 C36 C29 -5.0(8) . .
C28 C29 C36 C35 4.9(7) . .
C30 C29 C36 C35 -108.2(7) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139146298
