#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:48:47 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/20/7242090.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_7242090
loop_
_publ_author_name
'Sundareswaran, Supriya'
'Karuppannan, Srinivasan'
_publ_section_title
;
 Nucleation control and separation of vanillin polymorphs I and II through
 the swift cooling crystallization process
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1634
_journal_page_last               1642
_journal_paper_doi               10.1039/D0CE01557A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C8 H8 O3'
_chemical_formula_weight         152.14
_chemical_name_systematic        Vanillin
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-07-19 deposited with the CCDC.	2021-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   16.4359(13)
_cell_length_b                   3.8887(3)
_cell_length_c                   45.843(4)
_cell_measurement_reflns_used    6926
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.8
_cell_measurement_theta_min      2.52
_cell_volume                     2930.0(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Mo
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1905
_diffrn_reflns_av_unetI/netI     0.1031
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            75071
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.127
_diffrn_reflns_theta_min         2.478
_exptl_absorpt_coefficient_mu    0.106
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       needle
_exptl_crystal_F_000             1280
_exptl_crystal_recrystallization_method 'Solution crystallization'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 1218 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.8(7)
_refine_ls_extinction_coef       0.0044(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6393
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1558
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0352P)²+0.3025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.1040
_reflns_Friedel_coverage         0.972
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                3326
_reflns_number_total             6393
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01557a2.cif
_cod_data_source_block           ex1156vn8_a
_cod_depositor_comments
'Adding full bibliography for 7242089--7242090.cif.'
_cod_database_code               7242090
_shelx_shelxl_version_number     2016/6
_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   0.969
_shelx_estimated_absorpt_t_max   0.989
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, 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
O9 O 0.18553(18) 0.2395(10) 0.53470(7) 0.0477(10) Uani 1 1 d . . . . .
O12 O 0.14976(18) 0.1753(10) 0.65851(7) 0.0539(11) Uani 1 1 d . . . . .
O3 O 0.5972(2) 0.2564(9) 0.34097(7) 0.0497(10) Uani 1 1 d . . . . .
O5 O 0.22561(18) 0.7404(11) 0.44957(8) 0.0541(11) Uani 1 1 d . . . . .
O6 O 0.53826(18) 0.7600(9) 0.46860(7) 0.0471(10) Uani 1 1 d . . . . .
O8 O 0.49795(19) 0.2922(11) 0.55401(8) 0.0583(12) Uani 1 1 d . . . . .
O7 O 0.12892(18) -0.0380(11) 0.58346(7) 0.0536(11) Uani 1 1 d . . . . .
H7 H 0.105035 0.056142 0.569936 0.080 Uiso 1 1 calc R U . . .
O10 O 0.0216(2) -0.0943(12) 0.63173(7) 0.0576(11) Uani 1 1 d . . . . .
H10 H 0.065044 -0.027477 0.625051 0.086 Uiso 1 1 calc R U . . .
O1 O 0.7092(2) -0.0496(11) 0.37369(7) 0.0565(11) Uani 1 1 d . . . . .
H1 H 0.664813 0.033274 0.377836 0.085 Uiso 1 1 calc R U . . .
O4 O 0.59579(18) 1.0322(12) 0.41984(7) 0.0552(12) Uani 1 1 d . . . . .
H4 H 0.619063 0.949947 0.434043 0.083 Uiso 1 1 calc R U . . .
O11 O 0.0333(3) 0.4647(13) 0.76201(8) 0.0776(14) Uani 1 1 d . . . . .
C22 C 0.2431(3) 0.1453(13) 0.55449(10) 0.0332(12) Uani 1 1 d . . . . .
C9 C 0.5141(3) 1.0104(14) 0.42371(11) 0.0352(13) Uani 1 1 d . . . . .
C13 C 0.3990(3) 0.8354(13) 0.45168(10) 0.0361(13) Uani 1 1 d . . . . .
H13 H 0.376846 0.733238 0.468210 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3247(3) 0.1850(13) 0.55179(10) 0.0333(12) Uani 1 1 d . . . . .
H21 H 0.346148 0.288635 0.535209 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3485(3) 0.9588(13) 0.42956(10) 0.0324(13) Uani 1 1 d . . . . .
C10 C 0.4648(3) 1.1347(14) 0.40222(10) 0.0422(14) Uani 1 1 d . . . . .
H10A H 0.487104 1.234434 0.385605 0.051 Uiso 1 1 calc R U . . .
C30 C 0.0786(3) 0.1612(14) 0.67451(10) 0.0394(14) Uani 1 1 d . . . . .
C14 C 0.4818(3) 0.8667(13) 0.44873(10) 0.0321(12) Uani 1 1 d . . . . .
C15 C 0.2604(3) 0.9063(15) 0.43129(11) 0.0397(14) Uani 1 1 d . . . . .
H15 H 0.228667 1.010344 0.417005 0.048 Uiso 1 1 calc R U . . .
C25 C 0.0138(3) 0.0166(13) 0.65968(11) 0.0413(14) Uani 1 1 d . . . . .
C2 C 0.7978(3) -0.1023(14) 0.33407(10) 0.0426(14) Uani 1 1 d . . . . .
H2 H 0.835535 -0.207383 0.346262 0.051 Uiso 1 1 calc R U . . .
C6 C 0.6672(3) 0.1617(13) 0.32716(11) 0.0387(14) Uani 1 1 d . . . . .
O2 O 0.7367(3) 0.2968(13) 0.23852(8) 0.0857(16) Uani 1 1 d . . . . .
C20 C 0.3763(3) 0.0711(14) 0.57377(10) 0.0336(13) Uani 1 1 d . . . . .
C17 C 0.2104(3) -0.0045(14) 0.57968(10) 0.0362(13) Uani 1 1 d . . . . .
C23 C 0.4631(3) 0.1295(15) 0.57283(11) 0.0430(14) Uani 1 1 d . . . . .
H23 H 0.494465 0.035774 0.587719 0.052 Uiso 1 1 calc R U . . .
C1 C 0.7249(3) 0.0040(14) 0.34498(10) 0.0390(13) Uani 1 1 d . . . . .
C5 C 0.6849(3) 0.2118(14) 0.29813(11) 0.0419(13) Uani 1 1 d . . . . .
H5 H 0.647263 0.318341 0.285989 0.050 Uiso 1 1 calc R U . . .
C19 C 0.3439(3) -0.0877(14) 0.59822(10) 0.0420(14) Uani 1 1 d . . . . .
H19 H 0.378446 -0.169127 0.612737 0.050 Uiso 1 1 calc R U . . .
C4 C 0.7588(3) 0.1036(14) 0.28702(10) 0.0420(13) Uani 1 1 d . . . . .
C3 C 0.8156(3) -0.0539(14) 0.30488(11) 0.0438(14) Uani 1 1 d . . . . .
H3 H 0.865215 -0.126389 0.297323 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3818(3) 1.1110(14) 0.40541(10) 0.0407(14) Uani 1 1 d . . . . .
H11 H 0.347906 1.199336 0.391000 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2612(3) -0.1256(14) 0.60116(10) 0.0409(13) Uani 1 1 d . . . . .
H18 H 0.239762 -0.232650 0.617584 0.049 Uiso 1 1 calc R U . . .
C16 C 0.5101(3) 0.6198(14) 0.49535(10) 0.0454(15) Uani 1 1 d . . . . .
H16A H 0.477823 0.787838 0.505402 0.068 Uiso 1 1 calc R U . . .
H16B H 0.555863 0.557073 0.507244 0.068 Uiso 1 1 calc R U . . .
H16C H 0.477701 0.419539 0.491496 0.068 Uiso 1 1 calc R U . . .
C29 C 0.0699(3) 0.2693(13) 0.70280(10) 0.0420(14) Uani 1 1 d . . . . .
H29 H 0.113570 0.365792 0.712769 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2133(3) 0.3877(15) 0.50792(10) 0.0487(15) Uani 1 1 d . . . . .
H24A H 0.245715 0.587252 0.512059 0.073 Uiso 1 1 calc R U . . .
H24B H 0.167368 0.452737 0.496241 0.073 Uiso 1 1 calc R U . . .
H24C H 0.245573 0.222432 0.497508 0.073 Uiso 1 1 calc R U . . .
C27 C -0.0696(3) 0.0869(15) 0.70142(11) 0.0496(15) Uani 1 1 d . . . . .
H27 H -0.119725 0.063158 0.710584 0.060 Uiso 1 1 calc R U . . .
C28 C -0.0050(3) 0.2323(14) 0.71629(10) 0.0430(14) Uani 1 1 d . . . . .
C32 C 0.2210(3) 0.2982(17) 0.67292(11) 0.0569(17) Uani 1 1 d . . . . .
H32A H 0.211601 0.527454 0.679922 0.085 Uiso 1 1 calc R U . . .
H32B H 0.265777 0.299625 0.659461 0.085 Uiso 1 1 calc R U . . .
H32C H 0.233648 0.150335 0.689064 0.085 Uiso 1 1 calc R U . . .
C26 C -0.0598(3) -0.0237(15) 0.67288(11) 0.0492(15) Uani 1 1 d . . . . .
H26 H -0.102920 -0.124015 0.662890 0.059 Uiso 1 1 calc R U . . .
C31 C -0.0175(4) 0.3454(17) 0.74622(13) 0.0638(19) Uani 1 1 d . . . . .
H31 H -0.069705 0.323048 0.753789 0.077 Uiso 1 1 calc R U . . .
C7 C 0.7797(4) 0.1570(17) 0.25623(12) 0.0589(17) Uani 1 1 d . . . . .
H7A H 0.829948 0.076754 0.249872 0.071 Uiso 1 1 calc R U . . .
C8 C 0.5348(3) 0.4141(16) 0.32385(11) 0.0584(17) Uani 1 1 d . . . . .
H8A H 0.555215 0.622902 0.315398 0.088 Uiso 1 1 calc R U . . .
H8B H 0.488909 0.465574 0.336042 0.088 Uiso 1 1 calc R U . . .
H8C H 0.518379 0.259779 0.308601 0.088 Uiso 1 1 calc R U . . .
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
C22 O9 C24 117.2(4) . . ?
C30 O12 C32 117.6(4) . . ?
C6 O3 C8 117.7(4) . . ?
C14 O6 C16 118.2(4) . . ?
C17 O7 H7 109.5 . . ?
C25 O10 H10 109.5 . . ?
C1 O1 H1 109.5 . . ?
C9 O4 H4 109.5 . . ?
C21 C22 O9 126.6(4) . . ?
C21 C22 C17 120.1(4) . . ?
O9 C22 C17 113.2(4) . . ?
O4 C9 C10 118.1(4) . . ?
O4 C9 C14 120.9(4) . . ?
C10 C9 C14 121.0(4) . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 C15 119.9(4) . . ?
C13 C12 C15 120.1(4) . . ?
C9 C10 C11 119.2(5) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
C29 C30 O12 125.3(4) . . ?
C29 C30 C25 120.7(4) . . ?
O12 C30 C25 114.0(4) . . ?
O6 C14 C13 125.5(4) . . ?
O6 C14 C9 114.6(4) . . ?
C13 C14 C9 119.9(4) . . ?
O5 C15 C12 125.7(5) . . ?
O5 C15 H15 117.2 . . ?
C12 C15 H15 117.2 . . ?
O10 C25 C26 117.8(5) . . ?
O10 C25 C30 121.4(4) . . ?
C26 C25 C30 120.8(5) . . ?
C1 C2 C3 120.0(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
O3 C6 C5 126.2(5) . . ?
O3 C6 C1 114.9(4) . . ?
C5 C6 C1 119.0(5) . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 C23 118.2(4) . . ?
C21 C20 C23 122.1(4) . . ?
O7 C17 C18 118.4(4) . . ?
O7 C17 C22 121.6(4) . . ?
C18 C17 C22 120.0(4) . . ?
O8 C23 C20 124.7(5) . . ?
O8 C23 H23 117.6 . . ?
C20 C23 H23 117.6 . . ?
O1 C1 C2 118.5(5) . . ?
O1 C1 C6 120.4(4) . . ?
C2 C1 C6 121.1(5) . . ?
C6 C5 C4 120.0(5) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 C7 121.1(5) . . ?
C3 C4 C7 118.3(5) . . ?
C2 C3 C4 119.3(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C17 C18 C19 119.6(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C30 C29 C28 118.9(5) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
O9 C24 H24A 109.5 . . ?
O9 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O9 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.3(4) . . ?
C27 C28 C31 118.7(5) . . ?
C29 C28 C31 121.0(5) . . ?
O12 C32 H32A 109.5 . . ?
O12 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O12 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C26 C27 119.1(5) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
O11 C31 C28 126.1(6) . . ?
O11 C31 H31 117.0 . . ?
C28 C31 H31 117.0 . . ?
O2 C7 C4 125.0(6) . . ?
O2 C7 H7A 117.5 . . ?
C4 C7 H7A 117.5 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
O9 C22 1.362(5) . ?
O9 C24 1.431(6) . ?
O12 C30 1.382(5) . ?
O12 C32 1.427(5) . ?
O3 C6 1.363(6) . ?
O3 C8 1.430(5) . ?
O5 C15 1.203(6) . ?
O6 C14 1.365(5) . ?
O6 C16 1.420(5) . ?
O8 C23 1.214(6) . ?
O7 C17 1.357(5) . ?
O7 H7 0.8200 . ?
O10 C25 1.358(5) . ?
O10 H10 0.8200 . ?
O1 C1 1.358(5) . ?
O1 H1 0.8200 . ?
O4 C9 1.357(5) . ?
O4 H4 0.8200 . ?
O11 C31 1.198(7) . ?
C22 C21 1.355(6) . ?
C22 C17 1.401(7) . ?
C9 C10 1.364(6) . ?
C9 C14 1.381(6) . ?
C13 C14 1.373(6) . ?
C13 C12 1.395(6) . ?
C13 H13 0.9300 . ?
C21 C20 1.390(6) . ?
C21 H21 0.9300 . ?
C12 C11 1.370(6) . ?
C12 C15 1.464(7) . ?
C10 C11 1.375(7) . ?
C10 H10A 0.9300 . ?
C30 C29 1.371(6) . ?
C30 C25 1.382(6) . ?
C15 H15 0.9300 . ?
C25 C26 1.362(6) . ?
C2 C1 1.362(6) . ?
C2 C3 1.383(6) . ?
C2 H2 0.9300 . ?
C6 C5 1.376(6) . ?
C6 C1 1.395(7) . ?
O2 C7 1.206(6) . ?
C20 C19 1.386(6) . ?
C20 C23 1.445(7) . ?
C17 C18 1.374(6) . ?
C23 H23 0.9300 . ?
C5 C4 1.382(7) . ?
C5 H5 0.9300 . ?
C19 C18 1.374(6) . ?
C19 H19 0.9300 . ?
C4 C3 1.384(7) . ?
C4 C7 1.468(7) . ?
C3 H3 0.9300 . ?
C11 H11 0.9300 . ?
C18 H18 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C29 C28 1.386(6) . ?
C29 H29 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C27 C28 1.382(7) . ?
C27 C26 1.386(7) . ?
C27 H27 0.9300 . ?
C28 C31 1.455(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C26 H26 0.9300 . ?
C31 H31 0.9300 . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
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
C24 O9 C22 C21 1.7(7) . . . . ?
C24 O9 C22 C17 -178.6(5) . . . . ?
O9 C22 C21 C20 -179.1(5) . . . . ?
C17 C22 C21 C20 1.3(8) . . . . ?
C14 C13 C12 C11 -0.5(7) . . . . ?
C14 C13 C12 C15 175.7(4) . . . . ?
O4 C9 C10 C11 179.0(5) . . . . ?
C14 C9 C10 C11 -1.1(8) . . . . ?
C32 O12 C30 C29 2.9(8) . . . . ?
C32 O12 C30 C25 -175.6(5) . . . . ?
C16 O6 C14 C13 -3.4(7) . . . . ?
C16 O6 C14 C9 177.9(5) . . . . ?
C12 C13 C14 O6 179.6(4) . . . . ?
C12 C13 C14 C9 -1.8(8) . . . . ?
O4 C9 C14 O6 1.3(7) . . . . ?
C10 C9 C14 O6 -178.7(5) . . . . ?
O4 C9 C14 C13 -177.5(5) . . . . ?
C10 C9 C14 C13 2.6(8) . . . . ?
C11 C12 C15 O5 170.5(5) . . . . ?
C13 C12 C15 O5 -5.6(8) . . . . ?
C29 C30 C25 O10 -179.5(5) . . . . ?
O12 C30 C25 O10 -0.9(7) . . . . ?
C29 C30 C25 C26 -0.4(8) . . . . ?
O12 C30 C25 C26 178.2(5) . . . . ?
C8 O3 C6 C5 2.0(7) . . . . ?
C8 O3 C6 C1 -178.9(5) . . . . ?
C22 C21 C20 C19 1.0(8) . . . . ?
C22 C21 C20 C23 -175.5(5) . . . . ?
C21 C22 C17 O7 177.9(5) . . . . ?
O9 C22 C17 O7 -1.9(7) . . . . ?
C21 C22 C17 C18 -2.9(8) . . . . ?
O9 C22 C17 C18 177.4(5) . . . . ?
C19 C20 C23 O8 -173.1(6) . . . . ?
C21 C20 C23 O8 3.4(9) . . . . ?
C3 C2 C1 O1 179.6(5) . . . . ?
C3 C2 C1 C6 0.1(8) . . . . ?
O3 C6 C1 O1 0.9(7) . . . . ?
C5 C6 C1 O1 -179.9(5) . . . . ?
O3 C6 C1 C2 -179.7(5) . . . . ?
C5 C6 C1 C2 -0.5(8) . . . . ?
O3 C6 C5 C4 179.7(5) . . . . ?
C1 C6 C5 C4 0.5(7) . . . . ?
C21 C20 C19 C18 -1.6(8) . . . . ?
C23 C20 C19 C18 175.1(5) . . . . ?
C6 C5 C4 C3 -0.3(8) . . . . ?
C6 C5 C4 C7 -179.4(5) . . . . ?
C1 C2 C3 C4 0.1(8) . . . . ?
C5 C4 C3 C2 0.0(8) . . . . ?
C7 C4 C3 C2 179.1(5) . . . . ?
C13 C12 C11 C10 2.0(8) . . . . ?
C15 C12 C11 C10 -174.1(5) . . . . ?
C9 C10 C11 C12 -1.2(8) . . . . ?
O7 C17 C18 C19 -178.4(5) . . . . ?
C22 C17 C18 C19 2.3(8) . . . . ?
C20 C19 C18 C17 -0.1(8) . . . . ?
O12 C30 C29 C28 -178.6(5) . . . . ?
C25 C30 C29 C28 -0.2(8) . . . . ?
C26 C27 C28 C29 0.1(9) . . . . ?
C26 C27 C28 C31 -180.0(5) . . . . ?
C30 C29 C28 C27 0.4(8) . . . . ?
C30 C29 C28 C31 -179.5(5) . . . . ?
O10 C25 C26 C27 180.0(5) . . . . ?
C30 C25 C26 C27 0.9(8) . . . . ?
C28 C27 C26 C25 -0.7(9) . . . . ?
C27 C28 C31 O11 177.4(6) . . . . ?
C29 C28 C31 O11 -2.7(10) . . . . ?
C5 C4 C7 O2 0.7(10) . . . . ?
C3 C4 C7 O2 -178.4(6) . . . . ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
