#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/41/1554153.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_1554153
loop_
_publ_author_name
'Wang, Zhihan'
'Randazzo, Katelyn'
'Hou, Xiaodong'
'Simpson, Jeffrey'
'Struppe, Jochem'
'Ugrinov, Angel'
'Kastern, Brent'
'Wysocki, Erin'
'Chu, Qianli R.'
_publ_section_title
;
 Stereoregular Two-Dimensional Polymers Constructed by Topochemical
 Polymerization
;
_journal_issue                   9
_journal_name_full               Macromolecules
_journal_page_first              2894
_journal_paper_doi               10.1021/acs.macromol.5b00109
_journal_volume                  48
_journal_year                    2015
_chemical_formula_moiety         'C54 H46 O8'
_chemical_formula_sum            'C54 H46 O8'
_chemical_formula_weight         822.91
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                119.6010(10)
_cell_angle_beta                 90.053(2)
_cell_angle_gamma                95.149(2)
_cell_formula_units_Z            1
_cell_length_a                   5.8334(2)
_cell_length_b                   14.4688(5)
_cell_length_c                   14.4800(5)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.81
_cell_volume                     1056.90(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16036
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         1.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.9830
_exptl_absorpt_correction_T_min  0.9502
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0876P)²+0.2531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                5137
_reflns_number_total             6064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma5b00109_si_003.cif
_cod_data_source_block           teedephbn_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1554153
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
O1 O 0.56979(14) 0.71570(7) 0.26833(6) 0.02809(19) Uani 1 1 d .
O2 O 0.47447(14) 0.50522(7) 0.26045(6) 0.02742(19) Uani 1 1 d .
O3 O 0.83584(15) 0.80133(7) 0.40471(7) 0.0332(2) Uani 1 1 d .
O4 O 0.11366(17) 0.42223(9) 0.21170(8) 0.0433(3) Uani 1 1 d .
C1 C -0.1455(2) 1.20021(10) 0.94122(11) 0.0346(3) Uani 1 1 d .
H1 H -0.2401 1.2450 0.9924 0.042 Uiso 1 1 calc R
C2 C 0.0468(2) 1.16965(10) 0.97157(10) 0.0319(3) Uani 1 1 d .
H2 H 0.0810 1.1938 1.0431 0.038 Uiso 1 1 calc R
C3 C 0.1878(2) 1.10294(10) 0.89496(9) 0.0280(2) Uani 1 1 d .
H3 H 0.3168 1.0830 0.9157 0.034 Uiso 1 1 calc R
C4 C 0.13852(19) 1.06521(9) 0.78654(9) 0.0245(2) Uani 1 1 d .
C5 C 0.2990(2) 0.99901(9) 0.70966(9) 0.0259(2) Uani 1 1 d .
H5 H 0.4344 0.9914 0.7380 0.031 Uiso 1 1 calc R
C6 C 0.2740(2) 0.94803(9) 0.60312(9) 0.0265(2) Uani 1 1 d .
H6 H 0.1360 0.9482 0.5710 0.032 Uiso 1 1 calc R
C7 C 0.4569(2) 0.89284(9) 0.53725(9) 0.0257(2) Uani 1 1 d .
H7 H 0.5952 0.8960 0.5712 0.031 Uiso 1 1 calc R
C8 C 0.4412(2) 0.83758(9) 0.43103(9) 0.0274(2) Uani 1 1 d .
H8 H 0.3039 0.8318 0.3950 0.033 Uiso 1 1 calc R
C9 C 0.6389(2) 0.78571(9) 0.37041(9) 0.0244(2) Uani 1 1 d .
C10 C 0.74361(19) 0.65064(9) 0.20190(9) 0.0257(2) Uani 1 1 d .
H10A H 0.8126 0.6147 0.2348 0.031 Uiso 1 1 calc R
H10B H 0.8642 0.6947 0.1913 0.031 Uiso 1 1 calc R
C11 C 0.61999(18) 0.57057(8) 0.09776(8) 0.0230(2) Uani 1 1 d .
C12 C 0.59603(19) 0.59823(8) 0.01933(9) 0.0240(2) Uani 1 1 d .
H12 H 0.6616 0.6648 0.0324 0.029 Uiso 1 1 calc R
C13 C 0.52237(18) 0.46989(8) 0.07816(8) 0.0229(2) Uani 1 1 d .
C14 C -0.0564(2) 1.09661(10) 0.75752(10) 0.0287(2) Uani 1 1 d .
H14 H -0.0927 1.0722 0.6861 0.034 Uiso 1 1 calc R
C15 C -0.1962(2) 1.16392(11) 0.83450(11) 0.0337(3) Uani 1 1 d .
H15 H -0.3247 1.1848 0.8143 0.040 Uiso 1 1 calc R
C16 C -0.5428(2) 0.86141(11) 0.85987(11) 0.0368(3) Uani 1 1 d .
H16 H -0.6003 0.9055 0.9256 0.044 Uiso 1 1 calc R
C17 C -0.6714(2) 0.76806(11) 0.78713(11) 0.0353(3) Uani 1 1 d .
H17 H -0.8166 0.7497 0.8035 0.042 Uiso 1 1 calc R
C18 C -0.5841(2) 0.70179(11) 0.68992(11) 0.0337(3) Uani 1 1 d .
H18 H -0.6716 0.6390 0.6414 0.040 Uiso 1 1 calc R
C19 C -0.3664(2) 0.72775(10) 0.66341(10) 0.0291(2) Uani 1 1 d .
C20 C -0.2398(2) 0.82332(10) 0.73737(10) 0.0318(3) Uani 1 1 d .
H20 H -0.0957 0.8427 0.7210 0.038 Uiso 1 1 calc R
C21 C -0.3272(3) 0.88929(11) 0.83463(11) 0.0365(3) Uani 1 1 d .
H21 H -0.2413 0.9525 0.8833 0.044 Uiso 1 1 calc R
C22 C -0.2818(2) 0.65326(11) 0.56072(11) 0.0335(3) Uani 1 1 d .
H22 H -0.3800 0.5920 0.5177 0.040 Uiso 1 1 calc R
C23 C -0.0792(2) 0.66286(10) 0.52124(10) 0.0311(3) Uani 1 1 d .
H23 H 0.0221 0.7241 0.5606 0.037 Uiso 1 1 calc R
C24 C -0.0137(2) 0.58085(10) 0.41933(10) 0.0315(3) Uani 1 1 d .
H24 H -0.1237 0.5240 0.3779 0.038 Uiso 1 1 calc R
C25 C 0.1935(2) 0.58090(10) 0.38043(10) 0.0302(2) Uani 1 1 d .
H25 H 0.3060 0.6371 0.4203 0.036 Uiso 1 1 calc R
C26 C 0.2481(2) 0.49410(10) 0.27587(9) 0.0272(2) Uani 1 1 d .
C27 C 0.5504(2) 0.43143(9) 0.15660(9) 0.0262(2) Uani 1 1 d .
H27A H 0.4621 0.3623 0.1300 0.031 Uiso 1 1 calc R
H27B H 0.7113 0.4224 0.1631 0.031 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 0.0033 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
C9 O1 C10 115.88(9) . .
C26 O2 C27 116.55(9) . .
C15 C1 C2 119.92(11) . .
C15 C1 H1 120.0 . .
C2 C1 H1 120.0 . .
C3 C2 C1 119.88(12) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 120.93(12) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C14 C4 C3 118.33(10) . .
C14 C4 C5 123.09(11) . .
C3 C4 C5 118.52(11) . .
C6 C5 C4 127.74(11) . .
C6 C5 H5 116.1 . .
C4 C5 H5 116.1 . .
C5 C6 C7 121.40(11) . .
C5 C6 H6 119.3 . .
C7 C6 H6 119.3 . .
C8 C7 C6 124.57(11) . .
C8 C7 H7 117.7 . .
C6 C7 H7 117.7 . .
C7 C8 C9 120.71(11) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
O3 C9 O1 123.46(10) . .
O3 C9 C8 126.41(10) . .
O1 C9 C8 110.13(9) . .
O1 C10 C11 106.02(9) . .
O1 C10 H10A 110.5 . .
C11 C10 H10A 110.5 . .
O1 C10 H10B 110.5 . .
C11 C10 H10B 110.5 . .
H10A C10 H10B 108.7 . .
C12 C11 C13 118.86(10) . .
C12 C11 C10 118.89(10) . .
C13 C11 C10 122.22(10) . .
C11 C12 C13 122.61(10) . 2_665
C11 C12 H12 118.7 . .
C13 C12 H12 118.7 2_665 .
C12 C13 C11 118.53(10) 2_665 .
C12 C13 C27 119.15(10) 2_665 .
C11 C13 C27 122.26(10) . .
C15 C14 C4 120.54(12) . .
C15 C14 H14 119.7 . .
C4 C14 H14 119.7 . .
C1 C15 C14 120.39(12) . .
C1 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C17 C16 C21 119.89(12) . .
C17 C16 H16 120.1 . .
C21 C16 H16 120.1 . .
C18 C17 C16 119.94(12) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 121.09(13) . .
C17 C18 H18 119.5 . .
C19 C18 H18 119.5 . .
C20 C19 C18 118.22(11) . .
C20 C19 C22 123.35(11) . .
C18 C19 C22 118.42(12) . .
C21 C20 C19 120.59(12) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C20 C21 C16 120.27(13) . .
C20 C21 H21 119.9 . .
C16 C21 H21 119.9 . .
C23 C22 C19 127.56(12) . .
C23 C22 H22 116.2 . .
C19 C22 H22 116.2 . .
C22 C23 C24 121.82(12) . .
C22 C23 H23 119.1 . .
C24 C23 H23 119.1 . .
C25 C24 C23 124.58(12) . .
C25 C24 H24 117.7 . .
C23 C24 H24 117.7 . .
C24 C25 C26 121.52(12) . .
C24 C25 H25 119.2 . .
C26 C25 H25 119.2 . .
O4 C26 O2 123.61(11) . .
O4 C26 C25 126.19(11) . .
O2 C26 C25 110.20(10) . .
O2 C27 C13 112.04(9) . .
O2 C27 H27A 109.2 . .
C13 C27 H27A 109.2 . .
O2 C27 H27B 109.2 . .
C13 C27 H27B 109.2 . .
H27A C27 H27B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C9 1.3491(13) .
O1 C10 1.4554(13) .
O2 C26 1.3479(14) .
O2 C27 1.4482(13) .
O3 C9 1.2078(14) .
O4 C26 1.2073(15) .
C1 C15 1.386(2) .
C1 C2 1.388(2) .
C1 H1 0.9300 .
C2 C3 1.3875(16) .
C2 H2 0.9300 .
C3 C4 1.4034(16) .
C3 H3 0.9300 .
C4 C14 1.3988(17) .
C4 C5 1.4637(15) .
C5 C6 1.3422(16) .
C5 H5 0.9300 .
C6 C7 1.4450(16) .
C6 H6 0.9300 .
C7 C8 1.3361(16) .
C7 H7 0.9300 .
C8 C9 1.4734(16) .
C8 H8 0.9300 .
C10 C11 1.5027(15) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.3886(16) .
C11 C13 1.4032(15) .
C12 C13 1.3938(15) 2_665
C12 H12 0.9300 .
C13 C12 1.3938(15) 2_665
C13 C27 1.5056(16) .
C14 C15 1.3884(17) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.381(2) .
C16 C21 1.391(2) .
C16 H16 0.9300 .
C17 C18 1.3841(18) .
C17 H17 0.9300 .
C18 C19 1.4000(17) .
C18 H18 0.9300 .
C19 C20 1.3985(18) .
C19 C22 1.4594(17) .
C20 C21 1.3838(18) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.3388(17) .
C22 H22 0.9300 .
C23 C24 1.4437(17) .
C23 H23 0.9300 .
C24 C25 1.3340(17) .
C24 H24 0.9300 .
C25 C26 1.4717(16) .
C25 H25 0.9300 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168304253
