#------------------------------------------------------------------------------
#$Date: 2015-10-09 15:34:47 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161996 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/21/7222113.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_7222113
loop_
_publ_author_name
'Wang, Zhihan'
'Kastern, Brent'
'Randazzo, Katelyn'
'Ugrinov, Angel'
'Butz, Jonathan'
'Seals, David W.'
'Sibi, Mukund P.'
'Chu, Qianli R.'
_publ_section_title
;
 Linear polyester synthesized from furfural-based monomer by photoreaction
 in sunlight
;
_journal_issue                   10
_journal_name_full               'Green Chem.'
_journal_page_first              4720
_journal_paper_doi               10.1039/C5GC01783A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C19 H20 O6'
_chemical_formula_sum            'C19 H20 O6'
_chemical_formula_weight         344.35
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-06-12
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-06-22 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.9356(9)
_cell_length_b                   10.4908(4)
_cell_length_c                   7.3765(3)
_cell_measurement_reflns_used    4824
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.91
_cell_measurement_theta_min      2.63
_cell_volume                     1774.88(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10826
_diffrn_reflns_point_group_measured_fraction_full 0.708
_diffrn_reflns_point_group_measured_fraction_max 0.674
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.036
_diffrn_reflns_theta_min         2.135
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6464
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plane
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.512
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.215
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 486 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.7(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3498
_refine_ls_number_restraints     364
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0535
_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)+(0.0487P)²+0.5828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1229
_reflns_Friedel_coverage         0.263
_reflns_friedel_fraction_full    0.367
_reflns_friedel_fraction_max     0.302
_reflns_number_gt                2804
_reflns_number_total             3498
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5gc01783a2.cif
_cod_data_source_block           Furfural5C_I_hvFanWater1_0ma
_cod_depositor_comments
'Adding full bibliography for 7222112--7222113.cif.'
_cod_database_code               7222113
_shelxl_version_number           2014-3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -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_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
O0AA O -0.71327(8) -0.03050(19) 0.2727(4) 0.0423(6) Uani 1 1 d . U . A 2
O1AA O -0.52718(8) -0.24690(17) 0.0511(3) 0.0319(4) Uani 1 1 d . U . A 2
O3 O -0.22355(8) -0.33298(19) -0.2260(3) 0.0368(5) Uani 1 1 d . U . B 2
O4 O -0.02002(19) -0.2196(4) -0.4517(5) 0.0295(8) Uani 0.853(5) 1 d . U P C 1
O5 O -0.58938(13) -0.4111(2) 0.0663(5) 0.0351(7) Uani 0.853(5) 1 d . U P A 1
O6 O -0.18177(13) -0.5260(3) -0.2542(5) 0.0430(8) Uani 0.853(5) 1 d . U P C 1
C0AA C -0.76521(13) 0.0182(3) 0.3278(6) 0.0455(9) Uani 1 1 d . U . . .
H0AA H -0.7731 0.1048 0.3390 0.055 Uiso 1 1 calc R U . A 2
C1AA C -0.72014(12) -0.1609(3) 0.2722(5) 0.0356(7) Uani 1 1 d . U . . .
C2AA C -0.67322(14) -0.2394(3) 0.2048(5) 0.0287(8) Uani 0.853(5) 1 d . U P A 1
H2AA H -0.6808 -0.3264 0.1989 0.034 Uiso 0.853(5) 1 calc R U P C 1
C3AA C -0.62033(14) -0.2028(3) 0.1496(6) 0.0269(7) Uani 0.853(5) 1 d . U P A 1
H3AA H -0.6099 -0.1171 0.1524 0.032 Uiso 0.853(5) 1 calc R U P C 1
C5 C -0.57888(15) -0.2990(4) 0.0848(6) 0.0246(8) Uani 0.853(5) 1 d . U P A 1
C6 C -0.48392(11) -0.3395(3) -0.0066(5) 0.0314(6) Uani 1 1 d . U . . .
H6A H -0.4970 -0.3826 -0.1156 0.038 Uiso 1 1 calc R U . A 2
H6B H -0.4781 -0.4029 0.0874 0.038 Uiso 1 1 calc R U . A 2
C7 C -0.42785(11) -0.2695(3) -0.0429(4) 0.0306(6) Uani 1 1 d . U . . .
H7A H -0.4169 -0.2204 0.0631 0.037 Uiso 1 1 calc R U . . .
H7B H -0.4332 -0.2110 -0.1434 0.037 Uiso 1 1 calc R U . . .
C8 C -0.37969(11) -0.3650(3) -0.0884(4) 0.0324(6) Uani 1 1 d . U . . .
H8A H -0.3732 -0.4200 0.0154 0.039 Uiso 1 1 calc R U . . .
H8B H -0.3923 -0.4181 -0.1887 0.039 Uiso 1 1 calc R U . . .
C9 C -0.32285(11) -0.2997(3) -0.1386(4) 0.0315(6) Uani 1 1 d . U . . .
H9A H -0.3282 -0.2506 -0.2488 0.038 Uiso 1 1 calc R U . . .
H9B H -0.3115 -0.2417 -0.0426 0.038 Uiso 1 1 calc R U . . .
C10 C -0.27535(12) -0.3979(3) -0.1673(5) 0.0341(7) Uani 1 1 d . U . . .
H10A H -0.2678 -0.4433 -0.0551 0.041 Uiso 1 1 calc R U . B 2
H10B H -0.2874 -0.4593 -0.2583 0.041 Uiso 1 1 calc R U . B 2
C11 C -0.17958(14) -0.4103(3) -0.2664(6) 0.0278(7) Uani 0.853(5) 1 d . U P C 1
C12 C -0.12828(13) -0.3383(3) -0.3274(5) 0.0262(7) Uani 0.853(5) 1 d . U P C 1
H12 H -0.1284 -0.2497 -0.3246 0.031 Uiso 0.853(5) 1 calc R U P C 1
C13 C -0.08160(13) -0.4010(3) -0.3867(5) 0.0273(7) Uani 0.853(5) 1 d . U P C 1
H13 H -0.0843 -0.4894 -0.3864 0.033 Uiso 0.853(5) 1 calc R U P C 1
C14 C -0.02781(14) -0.3493(3) -0.4507(6) 0.0255(7) Uani 0.853(5) 1 d . U P C 1
C15 C 0.03637(12) -0.1997(3) -0.5143(5) 0.0340(6) Uani 1 1 d . U . . .
H15 H 0.0535 -0.1201 -0.5307 0.041 Uiso 0.853(5) 1 calc R U P C 1
H15A H 0.0551 -0.1235 -0.4860 0.041 Uiso 0.147(5) 1 calc R U P C 2
C16 C 0.06256(12) -0.3116(3) -0.5476(5) 0.0377(7) Uani 1 1 d . U . . .
H16 H 0.1008 -0.3233 -0.5857 0.045 Uiso 1 1 calc R U . . .
C17 C -0.80321(14) -0.0739(3) 0.3635(5) 0.0477(9) Uani 1 1 d . U . . .
H17 H -0.8413 -0.0634 0.4046 0.057 Uiso 1 1 calc R U . . .
C18 C -0.77514(13) -0.1899(3) 0.3277(5) 0.0385(7) Uani 1 1 d . U . . .
H18 H -0.7910 -0.2711 0.3395 0.046 Uiso 1 1 calc R U . . .
C19 C 0.02111(11) -0.4083(3) -0.5142(5) 0.0318(6) Uani 1 1 d . U . . .
H19 H 0.0262 -0.4953 -0.5319 0.038 Uiso 0.853(5) 1 calc R U P C 1
H19A H 0.0271 -0.4926 -0.4797 0.038 Uiso 0.147(5) 1 calc R U P C 2
C1 C -0.0903(7) -0.3754(17) -0.584(3) 0.023(4) Uiso 0.147(5) 1 d . U P B 2
H1 H -0.0969 -0.4675 -0.5768 0.028 Uiso 0.147(5) 1 calc R U P C 2
C2 C -0.1397(8) -0.3038(19) -0.475(3) 0.032(4) Uiso 0.147(5) 1 d . U P B 2
H2 H -0.1248 -0.2247 -0.4217 0.038 Uiso 0.147(5) 1 calc R U P C 2
C3 C -0.6733(8) -0.2237(19) 0.342(3) 0.033(4) Uiso 0.147(5) 1 d . U P A 2
H3 H -0.6779 -0.3158 0.3254 0.040 Uiso 0.147(5) 1 calc R U P C 2
C4 C -0.6169(8) -0.176(2) 0.239(3) 0.028(4) Uiso 0.147(5) 1 d . U P A 2
H4 H -0.6275 -0.1037 0.1607 0.034 Uiso 0.147(5) 1 calc R U P C 2
C1A C -0.0282(9) -0.348(2) -0.545(4) 0.028(5) Uiso 0.147(5) 1 d . U P B 2
O1 O -0.1639(8) -0.494(2) -0.296(3) 0.040(5) Uiso 0.147(5) 1 d . U P B 2
C1B C -0.1677(10) -0.381(2) -0.340(4) 0.032(5) Uiso 0.147(5) 1 d . U P B 2
O2 O -0.0168(12) -0.215(2) -0.528(3) 0.031(5) Uani 0.147(5) 1 d . U P B 2
O7 O -0.6033(8) -0.3872(19) 0.116(3) 0.031(5) Uiso 0.147(5) 1 d . U P A 2
C1C C -0.5887(11) -0.269(3) 0.135(4) 0.029(6) Uiso 0.147(5) 1 d . U P A 2
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
C0AA O0AA C1AA 105.9(2) . .
C6 O1AA C1C 129.6(10) . .
C10 O3 C1B 131.7(9) . .
C14 O4 C15 105.8(3) . .
C17 C0AA O0AA 111.2(3) . .
C17 C0AA H0AA 124.4 . .
O0AA C0AA H0AA 124.4 . .
C18 C1AA C3 120.6(9) . .
C18 C1AA O0AA 109.1(3) . .
C3 C1AA O0AA 112.9(9) . .
C18 C1AA C2AA 131.8(3) . .
C3AA C2AA C1AA 128.1(3) . .
C3AA C2AA H2AA 115.9 . .
C1AA C2AA H2AA 115.9 . .
C2AA C3AA C5 119.3(3) . .
C2AA C3AA H3AA 120.3 . .
C5 C3AA H3AA 120.3 . .
O5 C5 C3AA 125.3(3) . .
O1AA C6 C7 108.1(2) . .
O1AA C6 H6A 110.1 . .
C7 C6 H6A 110.1 . .
O1AA C6 H6B 110.1 . .
C7 C6 H6B 110.1 . .
H6A C6 H6B 108.4 . .
C6 C7 C8 109.7(2) . .
C6 C7 H7A 109.7 . .
C8 C7 H7A 109.7 . .
C6 C7 H7B 109.7 . .
C8 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
C9 C8 C7 112.2(2) . .
C9 C8 H8A 109.2 . .
C7 C8 H8A 109.2 . .
C9 C8 H8B 109.2 . .
C7 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
C10 C9 C8 110.2(2) . .
C10 C9 H9A 109.6 . .
C8 C9 H9A 109.6 . .
C10 C9 H9B 109.6 . .
C8 C9 H9B 109.6 . .
H9A C9 H9B 108.1 . .
O3 C10 C9 108.3(2) . .
O3 C10 H10A 110.0 . .
C9 C10 H10A 110.0 . .
O3 C10 H10B 110.0 . .
C9 C10 H10B 110.0 . .
H10A C10 H10B 108.4 . .
O6 C11 C12 124.6(3) . .
C13 C12 C11 119.4(3) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C12 C13 C14 128.1(3) . .
C12 C13 H13 116.0 . .
C14 C13 H13 116.0 . .
C19 C14 O4 109.9(3) . .
C19 C14 C13 130.7(3) . .
O4 C14 C13 119.4(3) . .
O2 C15 C16 108.2(12) . .
C16 C15 O4 110.2(3) . .
C16 C15 H15 124.9 . .
O4 C15 H15 124.9 . .
O2 C15 H15A 125.9 . .
C16 C15 H15A 125.9 . .
C15 C16 C19 107.2(2) . .
C15 C16 H16 126.4 . .
C19 C16 H16 126.4 . .
C0AA C17 C18 107.0(3) . .
C0AA C17 H17 126.5 . .
C18 C17 H17 126.5 . .
C1AA C18 C17 106.7(3) . .
C1AA C18 H18 126.6 . .
C17 C18 H18 126.6 . .
C1A C19 C16 101.6(10) . .
C14 C19 C16 106.7(3) . .
C14 C19 H19 126.6 . .
C16 C19 H19 126.6 . .
C1A C19 H19A 129.2 . .
C16 C19 H19A 129.2 . .
C1A C1 C4 118.7(17) . 4_544
C1A C1 C2 119.6(17) . .
C4 C1 C2 89.0(14) 4_544 .
C1A C1 H1 109.3 . .
C4 C1 H1 109.3 4_544 .
C2 C1 H1 109.3 . .
C1B C2 C1 113.9(17) . .
C1B C2 C3 118.4(17) . 4_544
C1 C2 C3 90.0(15) . 4_544
C1B C2 H2 111.0 . .
C1 C2 H2 111.0 . .
C3 C2 H2 111.0 4_544 .
C1AA C3 C2 128.3(17) . 4_446
C1AA C3 C4 107.9(16) . .
C2 C3 C4 87.5(15) 4_446 .
C1AA C3 H3 110.0 . .
C2 C3 H3 110.0 4_446 .
C4 C3 H3 110.0 . .
C1C C4 C1 121.7(18) . 4_446
C1C C4 C3 114.9(19) . .
C1 C4 C3 91.5(17) 4_446 .
C1C C4 H4 109.1 . .
C1 C4 H4 109.1 4_446 .
C3 C4 H4 109.1 . .
C19 C1A O2 107.3(18) . .
C19 C1A C1 139.8(18) . .
O2 C1A C1 112.8(19) . .
O1 C1B C2 134(2) . .
O1 C1B O3 103(2) . .
C2 C1B O3 122.7(17) . .
C15 O2 C1A 109(2) . .
O7 C1C C4 127(2) . .
O7 C1C O1AA 109.4(19) . .
C4 C1C O1AA 122(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O0AA C0AA 1.358(4) .
O0AA C1AA 1.377(3) .
O1AA C6 1.452(3) .
O1AA C1C 1.56(3) .
O3 C10 1.436(3) .
O3 C1B 1.61(2) .
O4 C14 1.372(5) .
O4 C15 1.389(5) .
O5 C5 1.209(4) .
O6 C11 1.218(4) .
C0AA C17 1.328(5) .
C0AA H0AA 0.9300 .
C1AA C18 1.361(4) .
C1AA C3 1.36(2) .
C1AA C2AA 1.444(4) .
C2AA C3AA 1.336(4) .
C2AA H2AA 0.9300 .
C3AA C5 1.467(5) .
C3AA H3AA 0.9300 .
C6 C7 1.505(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.529(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.519(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.514(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.469(5) .
C12 C13 1.330(4) .
C12 H12 0.9300 .
C13 C14 1.428(5) .
C13 H13 0.9300 .
C14 C19 1.364(4) .
C15 O2 1.23(3) .
C15 C16 1.342(4) .
C15 H15 0.9300 .
C15 H15A 0.9300 .
C16 C19 1.412(4) .
C16 H16 0.9300 .
C17 C18 1.402(5) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C1A 1.32(2) .
C19 H19 0.9300 .
C19 H19A 0.9300 .
C1 C1A 1.48(3) .
C1 C4 1.54(3) 4_544
C1 C2 1.58(3) .
C1 H1 0.9800 .
C2 C1B 1.44(3) .
C2 C3 1.58(3) 4_544
C2 H2 0.9800 .
C3 C2 1.58(3) 4_446
C3 C4 1.58(3) .
C3 H3 0.9800 .
C4 C1C 1.40(3) .
C4 C1 1.54(3) 4_446
C4 H4 0.9800 .
C1A O2 1.42(3) .
O1 C1B 1.23(3) .
O7 C1C 1.30(3) .
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_4
C1AA O0AA C0AA C17 0.9(4) . .
C0AA O0AA C1AA C18 -0.5(4) . .
C0AA O0AA C1AA C3 -137.5(11) . .
C18 C1AA C2AA C3AA 178.7(4) . .
C1AA C2AA C3AA C5 -179.8(4) . .
C2AA C3AA C5 O5 4.5(6) . .
C1C O1AA C6 C7 -169.0(13) . .
O1AA C6 C7 C8 175.2(3) . .
C6 C7 C8 C9 176.2(3) . .
C7 C8 C9 C10 175.4(3) . .
C1B O3 C10 C9 -156.0(12) . .
C8 C9 C10 O3 176.3(3) . .
O6 C11 C12 C13 5.0(6) . .
C11 C12 C13 C14 -179.8(4) . .
C15 O4 C14 C19 -1.4(5) . .
C15 O4 C14 C13 178.0(3) . .
C12 C13 C14 C19 -179.4(4) . .
C12 C13 C14 O4 1.3(6) . .
C14 O4 C15 C16 -0.9(4) . .
O2 C15 C16 C19 -22.5(12) . .
O4 C15 C16 C19 2.8(4) . .
O0AA C0AA C17 C18 -0.9(5) . .
C3 C1AA C18 C17 133.2(11) . .
O0AA C1AA C18 C17 0.0(4) . .
C2AA C1AA C18 C17 -174.7(4) . .
C0AA C17 C18 C1AA 0.5(4) . .
O4 C14 C19 C16 3.1(4) . .
C13 C14 C19 C16 -176.2(4) . .
C15 C16 C19 C1A 26.8(12) . .
C15 C16 C19 C14 -3.6(4) . .
C1A C1 C2 C1B -105(2) . .
C4 C1 C2 C1B 132.2(18) 4_544 .
C1A C1 C2 C3 133.7(19) . 4_544
C4 C1 C2 C3 10.8(14) 4_544 4_544
C18 C1AA C3 C2 -83(2) . 4_446
O0AA C1AA C3 C2 48(2) . 4_446
C18 C1AA C3 C4 175.5(11) . .
O0AA C1AA C3 C4 -53.0(17) . .
C1AA C3 C4 C1C -115(2) . .
C2 C3 C4 C1C 115(2) 4_446 .
C1AA C3 C4 C1 118.8(16) . 4_446
C2 C3 C4 C1 -10.8(14) 4_446 4_446
C16 C19 C1A O2 -21.0(19) . .
C16 C19 C1A C1 161(3) . .
C4 C1 C1A C19 -120(3) 4_544 .
C2 C1 C1A C19 133(3) . .
C4 C1 C1A O2 62(3) 4_544 .
C2 C1 C1A O2 -45(3) . .
C1 C2 C1B O1 -4(4) . .
C3 C2 C1B O1 100(3) 4_544 .
C1 C2 C1B O3 -173.8(15) . .
C3 C2 C1B O3 -70(3) 4_544 .
C10 O3 C1B O1 -31(2) . .
C10 O3 C1B C2 141.0(15) . .
C16 C15 O2 C1A 8.9(19) . .
C19 C1A O2 C15 9(2) . .
C1 C1A O2 C15 -172.9(18) . .
C1 C4 C1C O7 108(3) 4_446 .
C3 C4 C1C O7 -1(4) . .
C1 C4 C1C O1AA -60(3) 4_446 .
C3 C4 C1C O1AA -169.0(19) . .
C6 O1AA C1C O7 -13(3) . .
C6 O1AA C1C C4 157.5(17) . .
