#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/92/1519232.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_1519232
loop_
_publ_author_name
'Ward, Robert S.'
'Light, Mark E.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C25H30O7
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              741
_journal_year                    1999
_chemical_absolute_configuration unk
_chemical_formula_sum            'C25 H30 O7'
_chemical_formula_weight         442.49
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 113.1490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2535(3)
_cell_length_b                   13.1779(4)
_cell_length_c                   9.6444(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1081.37(5)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_data_reduction        'DENZO and COLLECT'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       'ω and φ scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19743
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9757
_exptl_absorpt_correction_T_min  0.9616
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SORTAV (R.H. Blessing 1995, 1997)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         4408
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0510P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                3905
_reflns_number_total             4408
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            eCrystal-741.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
Citation :
Ward, Robert S. and Light, Mark E. and Hursthouse, Michael B. (1999) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/741)

More at:
http://ecrystals.chem.soton.ac.uk/741/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        1081.36(5)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1519232
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.05251(14) 0.14822(10) 0.37771(13) 0.0275(3) Uani 1 1 d . . .
O1 O -0.31159(15) 0.42262(9) -1.07706(13) 0.0267(3) Uani 1 1 d . . .
O2 O -0.48334(15) 0.28882(10) -1.01786(13) 0.0280(3) Uani 1 1 d . . .
O3 O -0.16696(16) 0.01437(10) 0.32512(13) 0.0301(3) Uani 1 1 d . . .
O6 O -0.26888(15) 0.09172(9) -0.33410(13) 0.0231(3) Uani 1 1 d . . .
O7 O 0.03734(14) 0.19770(11) -0.16883(13) 0.0306(3) Uani 1 1 d . . .
C7 C -0.1287(2) 0.42964(13) -0.6605(2) 0.0228(4) Uani 1 1 d . . .
C10 C -0.3670(2) 0.33136(13) -0.89529(19) 0.0207(4) Uani 1 1 d . . .
O5 O -0.33259(17) 0.35400(10) -0.44036(15) 0.0316(3) Uani 1 1 d . . .
C21 C -0.2502(2) 0.03120(14) 0.05263(19) 0.0234(4) Uani 1 1 d . . .
C17 C -0.1287(2) 0.16157(12) -0.03891(19) 0.0204(4) Uani 1 1 d . . .
C20 C -0.1574(2) 0.05756(14) 0.19989(19) 0.0231(4) Uani 1 1 d . . .
C5 C -0.2739(2) 0.40476(13) -0.92761(19) 0.0215(4) Uani 1 1 d . . .
C19 C -0.0424(2) 0.13312(14) 0.22880(19) 0.0231(4) Uani 1 1 d . . .
C9 C -0.3384(2) 0.30823(13) -0.7469(2) 0.0229(4) Uani 1 1 d . . .
C16 C -0.1114(2) 0.22152(14) -0.16281(19) 0.0211(4) Uani 1 1 d . . .
C22 C -0.2330(2) 0.08112(13) -0.06881(18) 0.0217(4) Uani 1 1 d . . .
C12 C -0.1473(2) 0.22267(13) -0.42102(19) 0.0221(4) Uani 1 1 d . . .
C1 C -0.2190(3) 0.49655(15) -1.1141(2) 0.0293(4) Uani 1 1 d . . .
C11 C -0.1923(2) 0.33354(13) -0.4675(2) 0.0241(4) Uani 1 1 d . . .
C2 C -0.5752(2) 0.21102(15) -0.9893(2) 0.0281(4) Uani 1 1 d . . .
C13 C -0.2338(2) 0.19699(13) -0.31981(18) 0.0211(4) Uani 1 1 d . . .
C18 C -0.0329(2) 0.18636(14) 0.11029(18) 0.0218(4) Uani 1 1 d . . .
C6 C -0.1552(2) 0.45285(13) -0.8108(2) 0.0234(4) Uani 1 1 d . . .
C8 C -0.2184(2) 0.35772(13) -0.62797(19) 0.0222(4) Uani 1 1 d . . .
C4 C 0.1755(2) 0.22025(17) 0.4070(2) 0.0316(4) Uani 1 1 d . . .
C15 C 0.0265(2) 0.20677(15) -0.32123(19) 0.0270(4) Uani 1 1 d . . .
C3 C -0.3047(3) -0.04288(19) 0.3051(3) 0.0361(5) Uani 1 1 d . . .
C23 C -0.3274(2) 0.04623(13) -0.22905(19) 0.0226(4) Uani 1 1 d . . .
C14 C -0.3772(2) 0.26715(15) -0.3777(2) 0.0263(4) Uani 1 1 d . . .
C25 C -0.5021(2) 0.06771(16) -0.2772(2) 0.0288(4) Uani 1 1 d . . .
C24 C -0.3013(3) -0.06663(15) -0.2461(2) 0.0286(4) Uani 1 1 d . . .
H15A H 0.075(2) 0.1419(17) -0.342(2) 0.028(5) Uiso 1 1 d . . .
H9 H -0.399(2) 0.2567(15) -0.7275(19) 0.017(4) Uiso 1 1 d . . .
H2C H -0.647(3) 0.1895(17) -1.091(3) 0.035(5) Uiso 1 1 d . . .
H16 H -0.121(2) 0.2953(17) -0.1479(19) 0.019(4) Uiso 1 1 d . . .
H7 H -0.041(3) 0.4653(15) -0.576(2) 0.027(5) Uiso 1 1 d . . .
H25B H -0.522(2) 0.1411(18) -0.267(2) 0.027(5) Uiso 1 1 d . . .
H25A H -0.544(2) 0.0279(16) -0.213(2) 0.025(5) Uiso 1 1 d . . .
H21 H -0.325(2) -0.0228(15) 0.034(2) 0.024(5) Uiso 1 1 d . . .
H14B H -0.463(2) 0.2304(13) -0.461(2) 0.017(4) Uiso 1 1 d . . .
H1A H -0.224(3) 0.5627(19) -1.069(2) 0.036(6) Uiso 1 1 d . . .
H12 H -0.182(2) 0.1810(15) -0.508(2) 0.016(4) Uiso 1 1 d . . .
H15B H 0.091(3) 0.2651(19) -0.330(2) 0.037(6) Uiso 1 1 d . . .
H2A H -0.510(2) 0.1515(17) -0.932(2) 0.032(5) Uiso 1 1 d . . .
H4C H 0.233(3) 0.2126(16) 0.511(3) 0.039(6) Uiso 1 1 d . . .
H1B H -0.263(3) 0.4936(17) -1.232(3) 0.043(6) Uiso 1 1 d . . .
H6 H -0.092(2) 0.5080(15) -0.833(2) 0.022(5) Uiso 1 1 d . . .
H3A H -0.309(3) -0.100(2) 0.250(3) 0.047(7) Uiso 1 1 d . . .
H25C H -0.560(3) 0.0470(17) -0.382(3) 0.039(6) Uiso 1 1 d . . .
H14A H -0.409(2) 0.2958(14) -0.298(2) 0.018(4) Uiso 1 1 d . . .
H24B H -0.185(3) -0.0780(15) -0.214(2) 0.025(5) Uiso 1 1 d . . .
H3B H -0.301(3) -0.0593(16) 0.405(3) 0.035(6) Uiso 1 1 d . . .
H4B H 0.240(2) 0.1993(16) 0.357(2) 0.031(5) Uiso 1 1 d . . .
H18 H 0.050(2) 0.2415(15) 0.132(2) 0.028(5) Uiso 1 1 d . . .
H4A H 0.137(3) 0.2935(19) 0.379(2) 0.033(5) Uiso 1 1 d . . .
H2B H -0.633(3) 0.2376(16) -0.930(2) 0.039(6) Uiso 1 1 d . . .
H1C H -0.110(3) 0.4772(16) -1.070(2) 0.034(6) Uiso 1 1 d . . .
H24A H -0.326(3) -0.1065(19) -0.168(3) 0.049(7) Uiso 1 1 d . . .
H24C H -0.359(3) -0.0867(18) -0.354(3) 0.044(6) Uiso 1 1 d . . .
H11 H -0.106(2) 0.3790(14) -0.399(2) 0.021(5) Uiso 1 1 d . . .
H3C H -0.398(4) -0.007(2) 0.249(3) 0.073(9) 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
C19 O4 C4 115.98(13) . .
C5 O1 C1 116.86(14) . .
C10 O2 C2 117.02(14) . .
C20 O3 C3 117.65(15) . .
C13 O6 C23 118.00(12) . .
C16 O7 C15 109.90(12) . .
C8 C7 C6 120.61(16) . .
C8 C7 H7 119.9(12) . .
C6 C7 H7 119.5(12) . .
O2 C10 C9 124.73(17) . .
O2 C10 C5 115.60(15) . .
C9 C10 C5 119.67(16) . .
C14 O5 C11 110.85(13) . .
C20 C21 C22 120.63(17) . .
C20 C21 H21 119.5(11) . .
C22 C21 H21 119.8(12) . .
C22 C17 C18 120.02(15) . .
C22 C17 C16 121.57(14) . .
C18 C17 C16 118.38(15) . .
O3 C20 C21 124.86(17) . .
O3 C20 C19 115.26(15) . .
C21 C20 C19 119.88(16) . .
O1 C5 C6 125.08(17) . .
O1 C5 C10 115.32(15) . .
C6 C5 C10 119.60(16) . .
O4 C19 C18 124.95(16) . .
O4 C19 C20 115.76(15) . .
C18 C19 C20 119.28(16) . .
C10 C9 C8 120.73(17) . .
C10 C9 H9 118.4(11) . .
C8 C9 H9 120.8(11) . .
O7 C16 C17 108.85(13) . .
O7 C16 C13 105.25(13) . .
C17 C16 C13 114.23(14) . .
O7 C16 H16 111.3(11) . .
C17 C16 H16 111.0(10) . .
C13 C16 H16 106.1(10) . .
C17 C22 C21 118.84(15) . .
C17 C22 C23 121.26(15) . .
C21 C22 C23 119.90(16) . .
C13 C12 C15 104.69(14) . .
C13 C12 C11 104.35(14) . .
C15 C12 C11 114.24(15) . .
C13 C12 H12 110.9(11) . .
C15 C12 H12 112.7(11) . .
C11 C12 H12 109.6(11) . .
O1 C1 H1A 110.9(13) . .
O1 C1 H1B 103.3(13) . .
H1A C1 H1B 116.7(18) . .
O1 C1 H1C 109.4(13) . .
H1A C1 H1C 105.1(18) . .
H1B C1 H1C 111.5(18) . .
O5 C11 C8 110.72(14) . .
O5 C11 C12 106.47(14) . .
C8 C11 C12 114.65(15) . .
O5 C11 H11 107.6(11) . .
C8 C11 H11 108.4(11) . .
C12 C11 H11 108.7(11) . .
O2 C2 H2C 103.5(13) . .
O2 C2 H2A 112.8(11) . .
H2C C2 H2A 110.4(17) . .
O2 C2 H2B 110.9(13) . .
H2C C2 H2B 111.7(18) . .
H2A C2 H2B 107.6(16) . .
O6 C13 C12 108.21(13) . .
O6 C13 C16 110.82(13) . .
C12 C13 C16 102.51(14) . .
O6 C13 C14 115.00(15) . .
C12 C13 C14 103.32(14) . .
C16 C13 C14 115.62(15) . .
C19 C18 C17 120.95(16) . .
C19 C18 H18 119.1(11) . .
C17 C18 H18 119.9(11) . .
C5 C6 C7 120.16(17) . .
C5 C6 H6 119.9(11) . .
C7 C6 H6 119.8(11) . .
C7 C8 C9 119.21(16) . .
C7 C8 C11 120.91(16) . .
C9 C8 C11 119.86(16) . .
O4 C4 H4C 102.5(13) . .
O4 C4 H4B 108.7(13) . .
H4C C4 H4B 107.8(18) . .
O4 C4 H4A 113.8(12) . .
H4C C4 H4A 112.0(18) . .
H4B C4 H4A 111.6(18) . .
O7 C15 C12 106.74(15) . .
O7 C15 H15A 106.0(11) . .
C12 C15 H15A 115.1(11) . .
O7 C15 H15B 110.5(13) . .
C12 C15 H15B 110.9(13) . .
H15A C15 H15B 107.5(16) . .
O3 C3 H3A 110.0(16) . .
O3 C3 H3B 107.6(13) . .
H3A C3 H3B 112(2) . .
O3 C3 H3C 111.9(18) . .
H3A C3 H3C 105(2) . .
H3B C3 H3C 111(2) . .
O6 C23 C22 111.24(14) . .
O6 C23 C25 110.65(14) . .
C22 C23 C25 111.80(15) . .
O6 C23 C24 102.06(13) . .
C22 C23 C24 110.67(15) . .
C25 C23 C24 110.03(16) . .
O5 C14 C13 106.57(14) . .
O5 C14 H14B 108.4(10) . .
C13 C14 H14B 107.5(10) . .
O5 C14 H14A 104.1(11) . .
C13 C14 H14A 114.9(11) . .
H14B C14 H14A 114.9(15) . .
C23 C25 H25B 111.3(11) . .
C23 C25 H25A 109.9(11) . .
H25B C25 H25A 108.6(16) . .
C23 C25 H25C 110.2(13) . .
H25B C25 H25C 109.0(17) . .
H25A C25 H25C 107.6(17) . .
C23 C24 H24B 107.9(11) . .
C23 C24 H24A 109.5(14) . .
H24B C24 H24A 102.8(18) . .
C23 C24 H24C 109.1(14) . .
H24B C24 H24C 110.7(17) . .
H24A C24 H24C 116.5(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O4 C19 1.372(2) .
O4 C4 1.422(2) .
O1 C5 1.364(2) .
O1 C1 1.432(2) .
O2 C10 1.367(2) .
O2 C2 1.426(2) .
O3 C20 1.369(2) .
O3 C3 1.428(3) .
O6 C13 1.419(2) .
O6 C23 1.453(2) .
O7 C16 1.435(2) .
O7 C15 1.438(2) .
C7 C8 1.375(3) .
C7 C6 1.405(3) .
C7 H7 1.01(2) .
C10 C9 1.383(2) .
C10 C5 1.410(3) .
O5 C14 1.429(2) .
O5 C11 1.447(2) .
C21 C20 1.384(2) .
C21 C22 1.406(2) .
C21 H21 0.96(2) .
C17 C22 1.385(2) .
C17 C18 1.400(2) .
C17 C16 1.493(2) .
C20 C19 1.403(3) .
C5 C6 1.380(3) .
C19 C18 1.373(2) .
C9 C8 1.405(3) .
C9 H9 0.95(2) .
C16 C13 1.527(2) .
C16 H16 0.99(2) .
C22 C23 1.517(2) .
C12 C13 1.524(2) .
C12 C15 1.530(3) .
C12 C11 1.537(2) .
C12 H12 0.944(19) .
C1 H1A 0.98(2) .
C1 H1B 1.04(2) .
C1 H1C 0.96(2) .
C11 C8 1.504(2) .
C11 H11 1.01(2) .
C2 H2C 0.99(2) .
C2 H2A 1.01(2) .
C2 H2B 0.99(2) .
C13 C14 1.531(3) .
C18 H18 1.02(2) .
C6 H6 1.01(2) .
C4 H4C 0.94(2) .
C4 H4B 0.94(2) .
C4 H4A 1.03(2) .
C15 H15A 1.02(2) .
C15 H15B 1.00(2) .
C3 H3A 0.92(3) .
C3 H3B 0.97(2) .
C3 H3C 0.95(3) .
C23 C25 1.523(3) .
C23 C24 1.526(3) .
C14 H14B 1.005(18) .
C14 H14A 0.997(18) .
C25 H25B 1.00(2) .
C25 H25A 1.00(2) .
C25 H25C 0.98(2) .
C24 H24B 1.01(2) .
C24 H24A 1.01(3) .
C24 H24C 1.00(2) .
