data_exp_15615
_chemical_formula_moiety          'C20 H32 O5'
_chemical_formula_sum             'C20 H32 O5'
_chemical_formula_weight          352.47
loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_Cromer_Mann_a1
  _atom_type_scat_Cromer_Mann_a2
  _atom_type_scat_Cromer_Mann_a3
  _atom_type_scat_Cromer_Mann_a4
  _atom_type_scat_Cromer_Mann_b1
  _atom_type_scat_Cromer_Mann_b2
  _atom_type_scat_Cromer_Mann_b3
  _atom_type_scat_Cromer_Mann_b4
  _atom_type_scat_Cromer_Mann_c
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
 57.79970 0.0030380000826
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
 51.65120 0.215599998832
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
 32.90890 0.250800013542
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system       orthorhombic
_space_group_IT_number            19
_space_group_name_H-M_alt         'P 21 21 21'
_space_group_name_Hall            ' P 2ac 2ab'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 x+1/2,-y+1/2,-z
 3 -x,y+1/2,-z+1/2
 4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number       19
_symmetry_space_group_name_H-M    'P 21 21 21'
_symmetry_space_group_name_Hall   ' P 2ac 2ab'
_cell_length_a                    8.7254(2)
_cell_length_b                    9.37661(18)
_cell_length_c                    22.1794(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      1814.60(7)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     13154
_cell_measurement_temperature     181(2)
_cell_measurement_theta_max       62.4360
_cell_measurement_theta_min       5.0980
_exptl_absorpt_coefficient_mu     0.736
_exptl_crystal_density_diffrn     1.2901
_exptl_crystal_description        block
_exptl_crystal_F_000              770.5035
_diffrn_reflns_av_R_equivalents   0.0401
_diffrn_reflns_av_unetI/netI      0.0209
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_limit_l_min        -25
_diffrn_reflns_number             21963
_diffrn_reflns_theta_full         62.3931
_diffrn_reflns_theta_max          62.39
_diffrn_reflns_theta_min          3.99
_diffrn_ambient_temperature       181(2)
_diffrn_measured_fraction_theta_full 0.9955
_diffrn_measured_fraction_theta_max 0.9955
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_type            'Cu K\a'
_diffrn_radiation_wavelength      1.54184
_reflns_Friedel_coverage          0.994
_reflns_limit_h_max               9
_reflns_limit_h_min               -9
_reflns_limit_k_max               10
_reflns_limit_k_min               -10
_reflns_limit_l_max               25
_reflns_limit_l_min               -25
_reflns_number_gt                 2841
_reflns_number_total              2864
_reflns_threshold_expression      I>=2u(I)
_refine_diff_density_max          0.3590
_refine_diff_density_min          -0.3625
_refine_diff_density_rms          0.0476
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack    -0.10(15)
_refine_ls_d_res_high             0.8700
_refine_ls_d_res_low              11.0897
_refine_ls_goodness_of_fit_ref    1.0597
_refine_ls_matrix_type            full
_refine_ls_number_constraints     52
_refine_ls_number_parameters      233
_refine_ls_number_reflns          2864
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0341
_refine_ls_R_factor_gt            0.0339
_refine_ls_restrained_S_all       1.0597
_refine_ls_shift/su_max           0.0009
_refine_ls_shift/su_mean          0.0000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0505P)²+0.6313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0886
_refine_ls_wR_factor_ref          0.0888
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
 H00A H 0.0930(2) 0.47166(18) 0.32894(7) 0.0228(4) Uiso 1.000000
 H00b H 0.0050(2) 0.4438(2) 0.45048(8) 0.0304(5) Uiso 1.000000
 H00c H -0.0991(2) 0.3947(2) 0.39662(8) 0.0304(5) Uiso 1.000000
 H00d H 0.3487(2) 0.13236(19) 0.32689(8) 0.0251(5) Uiso 1.000000
 H00e H 0.4695(2) 0.17210(19) 0.27727(8) 0.0251(5) Uiso 1.000000
 H00f H -0.2144(2) 0.6936(2) 0.30619(9) 0.0312(5) Uiso 1.000000
 H00G H 0.0048(2) 0.86201(19) 0.32932(8) 0.0291(5) Uiso 1.000000
 H00h H -0.2275(2) 0.5507(2) 0.34228(9) 0.0312(5) Uiso 1.000000
 H00i H 0.4940(2) 0.44614(19) 0.45582(8) 0.0270(5) Uiso 1.000000
 H00j H 0.5804(2) 0.44048(19) 0.39315(8) 0.0270(5) Uiso 1.000000
 H00k H 0.4230(2) 0.68692(18) 0.36211(9) 0.0309(5) Uiso 1.000000
 H00l H 0.3263(2) 0.63085(18) 0.30745(9) 0.0309(5) Uiso 1.000000
 H00m H 0.5116(2) -0.0390(2) 0.38011(8) 0.0357(5) Uiso 1.000000
 H00n H 0.6743(2) 0.0037(2) 0.40419(8) 0.0357(5) Uiso 1.000000
 H00o H 0.2748(2) 0.8748(2) 0.32616(10) 0.0362(5) Uiso 1.000000
 H00p H 0.2160(2) 0.8357(2) 0.39100(10) 0.0362(5) Uiso 1.000000
 H00q H 0.0710(2) 0.2204(2) 0.36892(8) 0.0303(5) Uiso 1.000000
 H00r H 0.0502(2) 0.2044(2) 0.43881(8) 0.0303(5) Uiso 1.000000
 H00s H 0.1810(12) 0.6686(12) 0.4622(2) 0.0481(7) Uiso 1.000000
 H00t H 0.2408(18) 0.5177(4) 0.48146(9) 0.0481(7) Uiso 1.000000
 H00u H 0.3575(7) 0.6376(15) 0.4637(2) 0.0481(7) Uiso 1.000000
 H00v H -0.1293(16) 0.6427(2) 0.4397(3) 0.0497(7) Uiso 1.000000
 H00w H -0.0168(5) 0.7726(14) 0.4351(4) 0.0497(7) Uiso 1.000000
 H00x H -0.1764(12) 0.7783(13) 0.40271(10) 0.0497(7) Uiso 1.000000
 H001 H 0.089(3) 0.8182(3) 0.24197(13) 0.0411(5) Uiso 1.000000
 H002 H 0.5746(3) 0.4039(15) 0.2929(10) 0.0396(5) Uiso 1.000000
 H003 H 0.67550(17) 0.3143(15) 0.3228(10) 0.0438(5) Uiso 1.000000
 H004 H -0.057(2) 0.5737(14) 0.2454(6) 0.0438(5) Uiso 1.000000
 H005 H 0.6058(6) -0.054(3) 0.2921(5) 0.0593(6) Uiso 1.000000
 H006 H 0.3343(2) 0.1151(2) 0.46487(8) 0.0286(5) Uiso 1.000000
 H008 H 0.5960(2) 0.2142(2) 0.45607(8) 0.0272(5) Uiso 1.000000
 H009 H 0.2805(2) 0.35528(18) 0.29526(8) 0.0234(5) Uiso 1.000000
 C00A C 0.0838(2) 0.51865(18) 0.36824(7) 0.0190(4) Uani 1.000000
 C00B C 0.2518(2) 0.54791(18) 0.38878(7) 0.0210(4) Uani 1.000000
 C00C C 0.0062(2) 0.4083(2) 0.40940(8) 0.0253(4) Uani 1.000000
 C00D C 0.4334(2) 0.19553(19) 0.31744(8) 0.0209(4) Uani 1.000000
 C00E C -0.0203(2) 0.65209(18) 0.35675(8) 0.0223(4) Uani 1.000000
 C00F C 0.3437(2) 0.40456(18) 0.38381(7) 0.0189(4) Uani 1.000000
 C00G C 0.0652(2) 0.77461(19) 0.32459(8) 0.0242(4) Uani 1.000000
 C00H C -0.1591(2) 0.6081(2) 0.31780(9) 0.0260(4) Uani 1.000000
 C00I C 0.4991(2) 0.39840(19) 0.41707(8) 0.0225(4) Uani 1.000000
 C00J C 0.3199(2) 0.66543(18) 0.34859(9) 0.0258(4) Uani 1.000000
 C00K C 0.6039(2) 0.0141(2) 0.37063(8) 0.0297(4) Uani 1.000000
 C00L C 0.2243(2) 0.8016(2) 0.34983(10) 0.0302(4) Uani 1.000000
 C00M C 0.0903(2) 0.2660(2) 0.40743(8) 0.0253(4) Uani 1.000000
 C00N C 0.2584(3) 0.5977(2) 0.45536(8) 0.0321(5) Uani 1.000000
 C00O C 0.5638(2) 0.17071(19) 0.36298(8) 0.0225(4) Uani 1.000000
 C00P C -0.0925(3) 0.7176(2) 0.41396(9) 0.0331(5) Uani 1.000000
 C006 C 0.3597(2) 0.1930(2) 0.44094(8) 0.0239(4) Uani 1.000000
 C007 C 0.2594(2) 0.28245(18) 0.41591(7) 0.0208(4) Uani 1.000000
 C008 C 0.5216(2) 0.2376(2) 0.42447(8) 0.0227(4) Uani 1.000000
 C009 C 0.3764(2) 0.35073(18) 0.31816(8) 0.0195(4) Uani 1.000000
 O001 O 0.07791(16) 0.74362(14) 0.26070(6) 0.0274(3) Uani 1.000000
 O002 O 0.48896(15) 0.43765(14) 0.28753(6) 0.0264(3) Uani 1.000000
 O003 O 0.70015(15) 0.24288(15) 0.34176(6) 0.0292(3) Uani 1.000000
 O004 O -0.12195(16) 0.53010(14) 0.26468(6) 0.0292(3) Uani 1.000000
 O005 O 0.67163(19) -0.04365(16) 0.31811(7) 0.0395(4) Uani 1.000000


loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
 C00A H00A 0.9800 .
 C00A C00B 1.559(3) .
 C00A C00C 1.537(2) .
 C00A C00E 1.567(2) .
 C00B C00F 1.569(2) .
 C00B C00J 1.537(2) .
 C00B C00N 1.550(2) .
 C00C H00b 0.9700 .
 C00C H00c 0.9700 .
 C00C C00M 1.524(3) .
 C00D H00d 0.9700 .
 C00D H00e 0.9700 .
 C00D C00O 1.539(2) .
 C00E C00G 1.544(3) .
 C00E C00H 1.544(3) .
 C00E C00P 1.544(3) .
 C00F C00I 1.545(2) .
 C00G H00G 0.9800 .
 C00G C00L 1.518(3) .
 C00H H00f 0.9700 .
 C00H H00h 0.9700 .
 C00I H00i 0.9700 .
 C00I H00j 0.9700 .
 C00J H00k 0.9700 .
 C00J H00l 0.9700 .
 C00J C00L 1.525(3) .
 C00K H00m 0.9700 .
 C00K H00n 0.9700 .
 C00K C00O 1.519(3) .
 C00L H00o 0.9700 .
 C00L H00p 0.9700 .
 C00M H00q 0.9700 .
 C00M H00r 0.9700 .
 C00N H00s 0.9600 .
 C00N H00t 0.9600 .
 C00N H00u 0.9600 .
 C00P H00v 0.9600 .
 C00P H00w 0.9600 .
 C00P H00x 0.9600 .
 C006 H006 0.9300 .
 C006 C007 1.333(3) .
 C006 C008 1.518(3) .
 C007 C00F 1.536(2) .
 C007 C00M 1.496(3) .
 C008 H008 0.9800 .
 C008 C00I 1.529(2) .
 C008 C00O 1.545(2) .
 C009 H009 0.9800 .
 C009 C00D 1.538(2) .
 C009 C00F 1.567(2) .
 O001 H001 0.8200 .
 O001 C00G 1.451(2) .
 O002 H002 0.8200 .
 O002 C009 1.446(2) .
 O003 H003 0.8200 .
 O003 C00O 1.448(2) .
 O004 H004 0.8200 .
 O004 C00H 1.424(2) .
 O005 H005 0.8200 .
 O005 C00K 1.414(2) .

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
 C00B C00A H00A 105.18(9) . .
 C00C C00A H00A 105.18(10) . .
 C00C C00A C00B 111.03(14) . .
 C00E C00A H00A 105.18(9) . .
 C00E C00A C00B 116.87(14) . .
 C00E C00A C00C 112.27(15) . .
 C00F C00B C00A 108.02(13) . .
 C00J C00B C00A 108.66(15) . .
 C00J C00B C00F 112.08(15) . .
 C00N C00B C00A 111.48(15) . .
 C00N C00B C00F 107.81(14) . .
 C00N C00B C00J 108.81(15) . .
 H00b C00C C00A 109.41(10) . .
 H00c C00C H00b 108.0 . .
 H00c C00C C00A 109.41(10) . .
 C00M C00C H00b 109.41(10) . .
 C00M C00C H00c 109.41(10) . .
 C00M C00C C00A 111.14(15) . .
 H00d C00D C009 109.20(10) . .
 H00e C00D H00d 107.9 . .
 H00e C00D C009 109.20(9) . .
 C00O C00D H00d 109.20(9) . .
 C00O C00D H00e 109.20(9) . .
 C00O C00D C009 112.05(14) . .
 C00G C00E C00A 112.91(15) . .
 C00H C00E C00A 109.43(14) . .
 C00H C00E C00G 108.61(15) . .
 C00P C00E C00A 114.87(15) . .
 C00P C00E C00G 106.29(15) . .
 C00P C00E C00H 104.22(16) . .
 C00B C00F C007 111.18(14) . .
 C00B C00F C009 115.73(13) . .
 C00I C00F C00B 116.56(14) . .
 C00I C00F C007 99.85(14) . .
 C00I C00F C009 105.79(14) . .
 C009 C00F C007 106.12(13) . .
 H00G C00G C00E 108.24(10) . .
 H00G C00G O001 108.24(9) . .
 C00E C00G O001 109.82(14) . .
 C00L C00G H00G 108.24(10) . .
 C00L C00G C00E 113.28(16) . .
 C00L C00G O001 108.88(15) . .
 H00f C00H C00E 108.54(9) . .
 H00f C00H O004 108.54(9) . .
 H00h C00H H00f 107.5 . .
 H00h C00H C00E 108.54(10) . .
 H00h C00H O004 108.54(10) . .
 C00E C00H O004 114.91(15) . .
 H00i C00I C00F 111.45(9) . .
 H00i C00I C008 111.45(9) . .
 H00j C00I H00i 109.3 . .
 H00j C00I C00F 111.45(9) . .
 H00j C00I C008 111.45(10) . .
 C00F C00I C008 101.59(14) . .
 H00k C00J C00B 109.16(10) . .
 H00l C00J H00k 107.9 . .
 H00l C00J C00B 109.16(10) . .
 C00L C00J H00k 109.16(10) . .
 C00L C00J H00l 109.16(11) . .
 C00L C00J C00B 112.22(16) . .
 H00m C00K O005 109.21(11) . .
 H00n C00K H00m 107.9 . .
 H00n C00K O005 109.21(10) . .
 C00O C00K H00m 109.21(11) . .
 C00O C00K H00n 109.21(10) . .
 C00O C00K O005 112.01(16) . .
 H00o C00L C00G 109.50(10) . .
 H00o C00L C00J 109.50(11) . .
 H00p C00L H00o 108.1 . .
 H00p C00L C00G 109.50(10) . .
 H00p C00L C00J 109.50(11) . .
 C00J C00L C00G 110.74(15) . .
 H00q C00M C00C 109.12(10) . .
 H00q C00M C007 109.12(10) . .
 H00r C00M H00q 107.9 . .
 H00r C00M C00C 109.12(10) . .
 H00r C00M C007 109.12(10) . .
 C00C C00M C007 112.40(16) . .
 H00s C00N C00B 109.5 . .
 H00t C00N H00s 109.5 . .
 H00t C00N C00B 109.5 . .
 H00u C00N H00s 109.5 . .
 H00u C00N H00t 109.5 . .
 H00u C00N C00B 109.5 . .
 C00D C00O C008 110.00(15) . .
 C00D C00O O003 108.87(14) . .
 C00K C00O C00D 112.94(15) . .
 C00K C00O C008 110.41(15) . .
 C00K C00O O003 107.39(15) . .
 C008 C00O O003 107.03(14) . .
 H00v C00P C00E 109.5 . .
 H00w C00P H00v 109.5 . .
 H00w C00P C00E 109.5 . .
 H00x C00P H00v 109.5 . .
 H00x C00P H00w 109.5 . .
 H00x C00P C00E 109.5 . .
 C007 C006 H006 125.14(11) . .
 C008 C006 H006 125.14(9) . .
 C008 C006 C007 109.72(16) . .
 C00F C007 C006 110.36(16) . .
 C00M C007 C00F 119.42(15) . .
 C00M C007 C006 129.42(17) . .
 H008 C008 C006 112.49(9) . .
 C00I C008 H008 112.49(9) . .
 C00I C008 C006 100.24(15) . .
 C00O C008 H008 112.49(10) . .
 C00O C008 C00I 109.63(14) . .
 C00O C008 C006 108.79(15) . .
 H009 C009 O002 108.19(9) . .
 C00D C009 H009 108.19(9) . .
 C00D C009 O002 107.97(14) . .
 C00F C009 H009 108.19(10) . .
 C00F C009 C00D 111.92(14) . .
 C00F C009 O002 112.24(14) . .
 C00G O001 H001 109.5 . .
 C009 O002 H002 109.5 . .
 C00O O003 H003 109.5 . .
 H004 O004 C00H 109.5 . .
 C00K O005 H005 109.5 . .

