#------------------------------------------------------------------------------
#$Date: 2022-05-07 03:17:08 +0300 (Sat, 07 May 2022) $
#$Revision: 275166 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/37/7103740.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_7103740
loop_
_publ_author_name
'In, Yasuko'
'Ohishi, Hirofumi'
'Ishida, Toshimasa'
'Igarashi, Yasuhiro'
_publ_section_title
;
 Concerted interaction between conjugated double bond CHs and multiple OHs
 in polyene macrolide antibiotic chainin: weak =C--H⋯O interactions
 responsible for intrinsic molecular assembly
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   14
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1692
_journal_page_last               1693
_journal_paper_doi               10.1039/b303047d
_journal_year                    2003
_chemical_formula_sum            'C33 H54 O10'
_chemical_formula_weight         610.76
_chemical_name_common            Chainin
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   8.9524(10)
_cell_length_b                   9.9659(12)
_cell_length_c                   37.371(4)
_cell_measurement_reflns_used    3454
_cell_measurement_temperature    263(2)
_cell_measurement_theta_max      21.67
_cell_measurement_theta_min      2.32
_cell_volume                     3334.2(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      263(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'MacScience, M18XCE rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.1022
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20360
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.09
_diffrn_standards_decay_%        0.28
_diffrn_standards_number         116
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_correction_T_min  0.9654
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1642
_refine_ls_R_factor_gt           0.0696
_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)+(0.0719P)²+1.7326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                4009
_reflns_number_total             7782
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303047d.txt
_cod_data_source_block           Chainin
_cod_original_sg_symbol_H-M      'P2(1)2(1)2(1) '
_cod_database_code               7103740
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6711(3) 0.0353(3) 0.66965(8) 0.0515(8) Uani 1 1 d . . .
O3 O 0.2285(3) 0.1603(3) 0.65086(7) 0.0435(7) Uani 1 1 d . . .
O5 O 0.2349(3) 0.2109(4) 0.58425(8) 0.0633(10) Uani 1 1 d . . .
O7 O 0.2301(4) 0.3143(4) 0.52139(9) 0.0725(11) Uani 1 1 d . . .
O9 O 0.2290(4) 0.4211(4) 0.45896(9) 0.0737(12) Uani 1 1 d . . .
O11 O 0.2249(3) 0.5528(3) 0.39923(7) 0.0507(8) Uani 1 1 d . . .
O13 O 0.5527(3) 0.5561(3) 0.32881(7) 0.0489(8) Uani 1 1 d . . .
O15 O 0.7842(4) 0.9839(3) 0.34575(8) 0.0555(9) Uani 1 1 d . . .
O26 O 1.0792(3) 0.3423(3) 0.69444(7) 0.0451(7) Uani 1 1 d . . .
O27 O 0.6964(3) 0.2236(3) 0.70166(7) 0.0412(7) Uani 1 1 d . . .
C1 C 0.6164(5) 0.1315(4) 0.68438(10) 0.0362(9) Uani 1 1 d . . .
C1' C 0.3820(5) 0.0612(5) 0.71234(11) 0.0449(11) Uani 1 1 d . . .
C2 C 0.4522(4) 0.1582(4) 0.68552(10) 0.0364(9) Uani 1 1 d . . .
C2' C 0.4512(5) 0.0556(5) 0.74909(11) 0.0523(12) Uani 1 1 d . . .
C3 C 0.3869(4) 0.1409(4) 0.64807(11) 0.0366(9) Uani 1 1 d . . .
C3' C 0.4509(6) 0.1833(5) 0.77018(12) 0.0632(14) Uani 1 1 d . . .
C4 C 0.4502(5) 0.2388(4) 0.62066(10) 0.0381(10) Uani 1 1 d . . .
C4' C 0.2981(7) 0.2332(6) 0.77949(15) 0.0754(16) Uani 1 1 d . . .
C5 C 0.3933(5) 0.2173(4) 0.58280(11) 0.0422(10) Uani 1 1 d . . .
C6 C 0.4457(5) 0.3271(4) 0.55748(10) 0.0395(10) Uani 1 1 d . . .
C7 C 0.3902(4) 0.3166(4) 0.51941(11) 0.0396(10) Uani 1 1 d . . .
C8 C 0.4426(5) 0.4324(4) 0.49592(11) 0.0425(10) Uani 1 1 d . . .
C9 C 0.3884(5) 0.4289(4) 0.45777(11) 0.0380(10) Uani 1 1 d . . .
C10 C 0.4403(5) 0.5497(4) 0.43636(11) 0.0401(10) Uani 1 1 d . . .
C11 C 0.3868(5) 0.5528(4) 0.39794(10) 0.0387(10) Uani 1 1 d . . .
C12 C 0.4397(5) 0.6743(4) 0.37680(10) 0.0410(10) Uani 1 1 d . . .
C13 C 0.5864(5) 0.6483(4) 0.35699(10) 0.0376(10) Uani 1 1 d . . .
C14 C 0.6532(5) 0.7737(4) 0.34018(11) 0.0424(11) Uani 1 1 d . . .
C15 C 0.7189(5) 0.8768(4) 0.36619(11) 0.0392(10) Uani 1 1 d . . .
C16 C 0.8350(5) 0.8168(4) 0.38978(11) 0.0405(10) Uani 1 1 d . . .
C17 C 0.7984(5) 0.7848(4) 0.42336(11) 0.0450(11) Uani 1 1 d . . .
C18 C 0.8843(6) 0.7092(4) 0.44887(12) 0.0503(12) Uani 1 1 d . . .
C19 C 0.8286(6) 0.6707(5) 0.48047(12) 0.0541(12) Uani 1 1 d . . .
C20 C 0.9049(6) 0.5915(5) 0.50681(12) 0.0549(13) Uani 1 1 d . . .
C21 C 0.8400(5) 0.5555(5) 0.53802(12) 0.0517(12) Uani 1 1 d . . .
C22 C 0.9107(5) 0.4832(4) 0.56638(12) 0.0471(11) Uani 1 1 d . . .
C23 C 0.8470(5) 0.4628(4) 0.59812(12) 0.0481(12) Uani 1 1 d . . .
C24 C 0.9162(5) 0.4036(4) 0.62891(11) 0.0449(11) Uani 1 1 d . . .
C25 C 0.8541(5) 0.4012(5) 0.66107(13) 0.0466(11) Uani 1 1 d . . .
C26 C 0.9202(4) 0.3456(4) 0.69472(10) 0.0385(10) Uani 1 1 d . . .
C27 C 0.8580(4) 0.2072(4) 0.70281(11) 0.0393(10) Uani 1 1 d . . .
C28 C 0.9831(6) 0.7900(5) 0.37340(13) 0.0588(13) Uani 1 1 d . . .
C29 C 0.8994(6) 0.1534(6) 0.73915(14) 0.0721(16) Uani 1 1 d . . .
H1 H 0.4356 0.2501 0.6929 0.048 Uiso 1 1 d . . .
H2 H 0.4077 0.0518 0.6408 0.047 Uiso 1 1 d . . .
H3 H 0.4288 0.3284 0.6278 0.053 Uiso 1 1 d . . .
H4 H 0.5587 0.2292 0.6203 0.053 Uiso 1 1 d . . .
H5 H 0.4324 0.1352 0.5742 0.055 Uiso 1 1 d . . .
H6 H 0.4131 0.4122 0.5667 0.048 Uiso 1 1 d . . .
H7 H 0.5529 0.3278 0.5569 0.048 Uiso 1 1 d . . .
H8 H 0.4258 0.2349 0.5094 0.053 Uiso 1 1 d . . .
H9 H 0.4074 0.5148 0.5070 0.053 Uiso 1 1 d . . .
H10 H 0.5493 0.4351 0.4963 0.053 Uiso 1 1 d . . .
H11 H 0.4266 0.3510 0.4465 0.051 Uiso 1 1 d . . .
H12 H 0.4043 0.6279 0.4486 0.051 Uiso 1 1 d . . .
H13 H 0.5467 0.5504 0.4371 0.051 Uiso 1 1 d . . .
H14 H 0.4192 0.4727 0.3856 0.051 Uiso 1 1 d . . .
H15 H 0.3647 0.7012 0.3600 0.053 Uiso 1 1 d . . .
H16 H 0.4541 0.7480 0.3933 0.053 Uiso 1 1 d . . .
H17 H 0.6554 0.6094 0.3733 0.046 Uiso 1 1 d . . .
H18 H 0.7335 0.7471 0.3247 0.053 Uiso 1 1 d . . .
H19 H 0.5791 0.8175 0.3261 0.053 Uiso 1 1 d . . .
H20 H 0.6376 0.9111 0.3805 0.052 Uiso 1 1 d . . .
H21 H 0.7005 0.8167 0.4315 0.058 Uiso 1 1 d . . .
H22 H 0.9864 0.6821 0.4432 0.063 Uiso 1 1 d . . .
H23 H 0.7292 0.7025 0.4859 0.069 Uiso 1 1 d . . .
H24 H 1.0079 0.5617 0.5021 0.067 Uiso 1 1 d . . .
H25 H 0.7370 0.5809 0.5415 0.064 Uiso 1 1 d . . .
H26 H 1.0087 0.4441 0.5622 0.060 Uiso 1 1 d . . .
H27 H 0.7472 0.4957 0.6010 0.060 Uiso 1 1 d . . .
H28 H 1.0122 0.3615 0.6256 0.056 Uiso 1 1 d . . .
H29 H 0.7561 0.4397 0.6628 0.057 Uiso 1 1 d . . .
H30 H 0.8913 0.4034 0.7141 0.050 Uiso 1 1 d . . .
H31 H 0.8887 0.1465 0.6846 0.053 Uiso 1 1 d . . .
H32 H 1.0054 0.6973 0.3732 0.077 Uiso 1 1 d . . .
H33 H 0.9840 0.8224 0.3490 0.077 Uiso 1 1 d . . .
H34 H 1.0607 0.8367 0.3861 0.077 Uiso 1 1 d . . .
H35 H 0.8499 0.0670 0.7418 0.096 Uiso 1 1 d . . .
H36 H 1.0045 0.1369 0.7395 0.096 Uiso 1 1 d . . .
H37 H 0.8701 0.2111 0.7568 0.096 Uiso 1 1 d . . .
H38 H 0.2779 0.0827 0.7153 0.055 Uiso 1 1 d . . .
H39 H 0.3861 -0.0285 0.7021 0.055 Uiso 1 1 d . . .
H40 H 0.3974 -0.0105 0.7635 0.066 Uiso 1 1 d . . .
H41 H 0.5517 0.0231 0.7469 0.066 Uiso 1 1 d . . .
H42 H 0.5091 0.1728 0.7914 0.080 Uiso 1 1 d . . .
H43 H 0.5016 0.2506 0.7554 0.080 Uiso 1 1 d . . .
H44 H 0.3009 0.3177 0.7921 0.093 Uiso 1 1 d . . .
H45 H 0.2380 0.2476 0.7582 0.093 Uiso 1 1 d . . .
H46 H 0.2457 0.1703 0.7942 0.093 Uiso 1 1 d . . .
H47 H 0.1943 0.1685 0.6222 0.070 Uiso 1 1 d . . .
H48 H 0.1993 0.2428 0.5606 0.070 Uiso 1 1 d . . .
H49 H 0.1881 0.3394 0.4978 0.070 Uiso 1 1 d . . .
H50 H 0.1969 0.5564 0.3726 0.070 Uiso 1 1 d . . .
H51 H 1.1183 0.2643 0.6794 0.070 Uiso 1 1 d . . .
H52 H 0.2229 0.4765 0.4400 0.070 Uiso 1 1 d . . .
H53 H 0.6248 0.4625 0.3266 0.070 Uiso 1 1 d . . .
H54 H 0.6991 1.0051 0.3337 0.070 Uiso 1 1 d . . .
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
_geom_angle_publ_flag
C1 O27 C27 118.1(3) . . ?
O1 C1 O27 123.4(4) . . ?
O1 C1 C2 123.5(4) . . ?
O27 C1 C2 113.1(3) . . ?
C2' C1' C2 116.8(4) . . ?
C1 C2 C3 109.3(3) . . ?
C1 C2 C1' 108.1(3) . . ?
C3 C2 C1' 111.9(3) . . ?
C3' C2' C1' 116.6(4) . . ?
O3 C3 C2 107.3(3) . . ?
O3 C3 C4 109.3(3) . . ?
C2 C3 C4 113.7(3) . . ?
C2' C3' C4' 114.0(4) . . ?
C5 C4 C3 114.2(3) . . ?
O5 C5 C6 111.4(4) . . ?
O5 C5 C4 107.8(3) . . ?
C6 C5 C4 112.0(3) . . ?
C7 C6 C5 115.8(3) . . ?
O7 C7 C6 106.3(3) . . ?
O7 C7 C8 110.4(4) . . ?
C6 C7 C8 112.9(3) . . ?
C9 C8 C7 115.4(3) . . ?
O9 C9 C8 107.0(3) . . ?
O9 C9 C10 111.4(3) . . ?
C8 C9 C10 112.5(3) . . ?
C11 C10 C9 114.8(3) . . ?
O11 C11 C10 106.5(3) . . ?
O11 C11 C12 109.1(3) . . ?
C10 C11 C12 114.2(3) . . ?
C11 C12 C13 112.6(3) . . ?
O13 C13 C14 107.9(3) . . ?
O13 C13 C12 106.5(3) . . ?
C14 C13 C12 113.5(3) . . ?
C13 C14 C15 116.1(3) . . ?
O15 C15 C16 109.2(4) . . ?
O15 C15 C14 108.5(3) . . ?
C16 C15 C14 112.0(3) . . ?
C17 C16 C28 124.3(4) . . ?
C17 C16 C15 118.7(4) . . ?
C28 C16 C15 116.8(4) . . ?
C16 C17 C18 128.0(5) . . ?
C19 C18 C17 122.4(5) . . ?
C18 C19 C20 125.9(5) . . ?
C21 C20 C19 122.3(5) . . ?
C20 C21 C22 125.7(5) . . ?
C23 C22 C21 123.2(5) . . ?
C22 C23 C24 126.3(4) . . ?
C25 C24 C23 123.7(4) . . ?
C24 C25 C26 127.1(4) . . ?
O26 C26 C25 113.5(3) . . ?
O26 C26 C27 110.3(3) . . ?
C25 C26 C27 111.0(3) . . ?
O27 C27 C29 108.1(4) . . ?
O27 C27 C26 104.9(3) . . ?
C29 C27 C26 114.4(4) . . ?
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
O1 C1 1.209(5) . ?
O3 C3 1.435(5) . ?
O5 C5 1.420(5) . ?
O7 C7 1.435(5) . ?
O9 C9 1.431(5) . ?
O11 C11 1.450(5) . ?
O13 C13 1.430(5) . ?
O15 C15 1.437(5) . ?
O26 C26 1.424(5) . ?
O27 C1 1.332(5) . ?
O27 C27 1.457(5) . ?
C1 C2 1.494(6) . ?
C1' C2' 1.508(6) . ?
C1' C2 1.528(6) . ?
C2 C3 1.527(5) . ?
C2' C3' 1.497(7) . ?
C3 C4 1.525(6) . ?
C3' C4' 1.497(8) . ?
C4 C5 1.519(6) . ?
C5 C6 1.520(6) . ?
C6 C7 1.511(5) . ?
C7 C8 1.524(6) . ?
C8 C9 1.506(6) . ?
C9 C10 1.518(6) . ?
C10 C11 1.514(6) . ?
C11 C12 1.521(6) . ?
C12 C13 1.530(6) . ?
C13 C14 1.521(6) . ?
C14 C15 1.532(6) . ?
C15 C16 1.488(6) . ?
C16 C17 1.336(6) . ?
C16 C28 1.484(6) . ?
C17 C18 1.438(6) . ?
C18 C19 1.338(6) . ?
C19 C20 1.435(6) . ?
C20 C21 1.352(6) . ?
C21 C22 1.429(6) . ?
C22 C23 1.331(6) . ?
C23 C24 1.434(6) . ?
C24 C25 1.324(6) . ?
C25 C26 1.496(6) . ?
C26 C27 1.518(6) . ?
C27 C29 1.507(6) . ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-05-07T03:15:00+03:00
;
 Replaced the '&#x00A5;' sequences with backslash symbols ('\')
 in multiple data values.
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9760043
