####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2172863'
loop_
_audit_author_name
_audit_author_address
JL-Structure
; College of Chemistry, Chemical Engineering and Materials Science, Soochow University
China
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4.75 H4.50 O'
_chemical_formula_weight         77.58

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   21.9066(15)
_cell_length_b                   10.7688(7)
_cell_length_c                   13.5203(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3189.5(4)
_cell_formula_units_Z            32
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4686
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      25.33

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5494
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19406
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.591
_diffrn_reflns_theta_max         27.636
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7306
_reflns_number_gt                5569
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_max     0.975
_reflns_Friedel_fraction_full    0.987

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.6078P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1967 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7306
_refine_ls_number_parameters     419
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1640
_refine_ls_wR_factor_gt          0.1409
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_restrained_S_all      0.897
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.65291(18) 0.1038(3) 0.6001(3) 0.0194(8) Uani 1 1 d . . . . .
C2 C 0.64570(19) -0.0120(4) 0.6357(3) 0.0242(8) Uani 1 1 d . . . . .
H2 H 0.6788 -0.0456 0.6724 0.029 Uiso 1 1 calc R U . . .
C3 C 0.59151(19) -0.0917(3) 0.6235(3) 0.0219(8) Uani 1 1 d . . . . .
C4 C 0.55886(19) -0.3015(4) 0.6215(3) 0.0278(9) Uani 1 1 d . . . . .
H4A H 0.5416 -0.2900 0.5544 0.033 Uiso 1 1 calc R U . . .
H4B H 0.5257 -0.2898 0.6704 0.033 Uiso 1 1 calc R U . . .
C5 C 0.5855(2) -0.4293(4) 0.6312(3) 0.0327(10) Uani 1 1 d . . . . .
H5A H 0.6176 -0.4406 0.5816 0.049 Uiso 1 1 calc R U . . .
H5B H 0.5534 -0.4913 0.6209 0.049 Uiso 1 1 calc R U . . .
H5C H 0.6029 -0.4394 0.6975 0.049 Uiso 1 1 calc R U . . .
C6 C 0.60298(18) 0.1740(3) 0.5487(3) 0.0210(8) Uani 1 1 d . . . . .
C7 C 0.5491(2) 0.2081(4) 0.5963(3) 0.0295(10) Uani 1 1 d . . . . .
H7 H 0.5422 0.1846 0.6631 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5053(2) 0.2770(4) 0.5450(4) 0.0367(11) Uani 1 1 d . . . . .
H8 H 0.4686 0.3011 0.5771 0.044 Uiso 1 1 calc R U . . .
C9 C 0.5155(2) 0.3105(4) 0.4463(4) 0.0354(11) Uani 1 1 d . . . . .
C10 C 0.5686(2) 0.2758(4) 0.3992(3) 0.0314(10) Uani 1 1 d . . . . .
H10 H 0.5751 0.2974 0.3319 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6124(2) 0.2097(4) 0.4502(3) 0.0257(9) Uani 1 1 d . . . . .
H11 H 0.6495 0.1880 0.4181 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4708(2) 0.3876(5) 0.3872(5) 0.0473(13) Uani 1 1 d . . . . .
H12 H 0.4804 0.4038 0.3199 0.057 Uiso 1 1 calc R U . . .
C13 C 0.71230(19) 0.1691(3) 0.6078(3) 0.0209(8) Uani 1 1 d . . . . .
C14 C 0.71478(19) 0.2996(4) 0.6077(3) 0.0223(8) Uani 1 1 d . . . . .
H14 H 0.6780 0.3458 0.6015 0.027 Uiso 1 1 calc R U . . .
C15 C 0.77005(18) 0.3621(4) 0.6164(3) 0.0239(8) Uani 1 1 d . . . . .
H15 H 0.7708 0.4504 0.6168 0.029 Uiso 1 1 calc R U . . .
C16 C 0.82404(18) 0.2962(4) 0.6244(3) 0.0234(8) Uani 1 1 d . . . . .
C17 C 0.82228(18) 0.1661(4) 0.6245(3) 0.0268(9) Uani 1 1 d . . . . .
H17 H 0.8591 0.1201 0.6307 0.032 Uiso 1 1 calc R U . . .
C18 C 0.76770(19) 0.1047(4) 0.6158(3) 0.0263(9) Uani 1 1 d . . . . .
H18 H 0.7674 0.0165 0.6152 0.032 Uiso 1 1 calc R U . . .
C19 C 0.8850(2) 0.4790(4) 0.6249(4) 0.0333(10) Uani 1 1 d . . . . .
H19A H 0.8658 0.5082 0.5637 0.050 Uiso 1 1 calc R U . . .
H19B H 0.9281 0.5036 0.6254 0.050 Uiso 1 1 calc R U . . .
H19C H 0.8641 0.5159 0.6819 0.050 Uiso 1 1 calc R U . . .
C1A C 0.20354(18) 0.8877(4) 0.3868(3) 0.0218(8) Uani 1 1 d . . . . .
C2A C 0.20996(19) 1.0054(4) 0.3545(3) 0.0233(8) Uani 1 1 d . . . . .
H2A H 0.1761 1.0410 0.3209 0.028 Uiso 1 1 calc R U . . .
C3A C 0.26472(19) 1.0842(4) 0.3664(3) 0.0229(8) Uani 1 1 d . . . . .
C4A C 0.30131(19) 1.2910(4) 0.3504(3) 0.0257(9) Uani 1 1 d . . . . .
H4A1 H 0.3344 1.2732 0.3026 0.031 Uiso 1 1 calc R U . . .
H4A2 H 0.3183 1.2862 0.4182 0.031 Uiso 1 1 calc R U . . .
C5A C 0.2749(2) 1.4175(4) 0.3317(4) 0.0382(11) Uani 1 1 d . . . . .
H5A1 H 0.2557 1.4191 0.2663 0.057 Uiso 1 1 calc R U . . .
H5A2 H 0.3076 1.4796 0.3343 0.057 Uiso 1 1 calc R U . . .
H5A3 H 0.2443 1.4363 0.3824 0.057 Uiso 1 1 calc R U . . .
C6A C 0.25484(17) 0.8204(3) 0.4380(3) 0.0204(8) Uani 1 1 d . . . . .
C7A C 0.25117(19) 0.7942(4) 0.5393(3) 0.0233(8) Uani 1 1 d . . . . .
H7A H 0.2156 0.8165 0.5753 0.028 Uiso 1 1 calc R U . . .
C8A C 0.29918(19) 0.7361(4) 0.5874(3) 0.0243(9) Uani 1 1 d . . . . .
H8A H 0.2971 0.7207 0.6565 0.029 Uiso 1 1 calc R U . . .
C9A C 0.35087(19) 0.7002(4) 0.5332(3) 0.0234(8) Uani 1 1 d . . . . .
C10A C 0.35338(19) 0.7236(4) 0.4320(3) 0.0271(9) Uani 1 1 d . . . . .
H10A H 0.3882 0.6987 0.3952 0.032 Uiso 1 1 calc R U . . .
C11A C 0.30564(19) 0.7826(4) 0.3847(3) 0.0258(9) Uani 1 1 d . . . . .
H11A H 0.3076 0.7974 0.3155 0.031 Uiso 1 1 calc R U . . .
C12A C 0.4034(2) 0.6404(4) 0.5816(3) 0.0305(10) Uani 1 1 d . . . . .
H12A H 0.4376 0.6208 0.5414 0.037 Uiso 1 1 calc R U . . .
C13A C 0.14539(19) 0.8189(4) 0.3742(3) 0.0226(8) Uani 1 1 d . . . . .
C14A C 0.0914(2) 0.8780(4) 0.3449(3) 0.0284(9) Uani 1 1 d . . . . .
H14A H 0.0918 0.9648 0.3326 0.034 Uiso 1 1 calc R U . . .
C15A C 0.0375(2) 0.8126(4) 0.3336(3) 0.0289(9) Uani 1 1 d . . . . .
H15A H 0.0016 0.8547 0.3130 0.035 Uiso 1 1 calc R U . . .
C16A C 0.03569(19) 0.6853(4) 0.3523(3) 0.0234(8) Uani 1 1 d . . . . .
C17A C 0.08854(19) 0.6244(4) 0.3788(3) 0.0242(8) Uani 1 1 d . . . . .
H17A H 0.0881 0.5372 0.3894 0.029 Uiso 1 1 calc R U . . .
C18A C 0.14245(19) 0.6905(4) 0.3900(3) 0.0239(8) Uani 1 1 d . . . . .
H18A H 0.1784 0.6474 0.4090 0.029 Uiso 1 1 calc R U . . .
C19A C -0.0260(2) 0.5024(4) 0.3647(4) 0.0338(10) Uani 1 1 d . . . . .
H19D H -0.0008 0.4536 0.3191 0.051 Uiso 1 1 calc R U . . .
H19E H -0.0687 0.4768 0.3585 0.051 Uiso 1 1 calc R U . . .
H19F H -0.0121 0.4884 0.4327 0.051 Uiso 1 1 calc R U . . .
O1 O 0.54023(13) -0.0609(3) 0.6031(2) 0.0294(7) Uani 1 1 d . . . . .
O2 O 0.60748(12) -0.2121(2) 0.6389(2) 0.0240(6) Uani 1 1 d . . . . .
O3 O 0.42568(18) 0.4284(4) 0.4179(4) 0.0615(12) Uani 1 1 d . . . . .
O4 O 0.88063(12) 0.3470(3) 0.6302(2) 0.0314(7) Uani 1 1 d . . . . .
O007 O 0.40641(15) 0.6141(3) 0.6687(2) 0.0373(8) Uani 1 1 d . . . . .
O5A O 0.31451(13) 1.0536(3) 0.3963(2) 0.0303(7) Uani 1 1 d . . . . .
O6A O 0.25145(12) 1.2015(2) 0.3385(2) 0.0245(6) Uani 1 1 d . . . . .
O7A O -0.02053(12) 0.6315(3) 0.3411(2) 0.0298(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C2 1.346(5) . ?
C1 C13 1.482(6) . ?
C1 C6 1.501(5) . ?
C2 C3 1.475(5) . ?
C2 H2 0.9500 . ?
C3 O1 1.203(5) . ?
C3 O2 1.359(5) . ?
C4 O2 1.455(5) . ?
C4 C5 1.500(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.394(6) . ?
C6 C11 1.402(5) . ?
C7 C8 1.397(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.400(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(7) . ?
C9 C12 1.513(7) . ?
C10 C11 1.379(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 O3 1.158(6) . ?
C12 H12 0.9500 . ?
C13 C18 1.402(6) . ?
C13 C14 1.406(5) . ?
C14 C15 1.391(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(6) . ?
C15 H15 0.9500 . ?
C16 O4 1.358(5) . ?
C16 C17 1.402(6) . ?
C17 C18 1.371(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 O4 1.427(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C1A C2A 1.348(5) . ?
C1A C13A 1.484(6) . ?
C1A C6A 1.506(5) . ?
C2A C3A 1.478(6) . ?
C2A H2A 0.9500 . ?
C3A O5A 1.209(5) . ?
C3A O6A 1.350(5) . ?
C4A O6A 1.465(5) . ?
C4A C5A 1.501(6) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C6A C11A 1.386(6) . ?
C6A C7A 1.401(5) . ?
C7A C8A 1.386(6) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.403(6) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.392(6) . ?
C9A C12A 1.472(6) . ?
C10A C11A 1.381(6) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C12A O007 1.213(5) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.400(6) . ?
C13A C18A 1.401(5) . ?
C14A C15A 1.383(6) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.395(5) . ?
C15A H15A 0.9500 . ?
C16A O7A 1.369(5) . ?
C16A C17A 1.378(6) . ?
C17A C18A 1.387(6) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A O7A 1.432(5) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?

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
C2 C1 C13 121.2(3) . . ?
C2 C1 C6 123.2(4) . . ?
C13 C1 C6 115.7(3) . . ?
C1 C2 C3 126.4(4) . . ?
C1 C2 H2 116.8 . . ?
C3 C2 H2 116.8 . . ?
O1 C3 O2 122.6(4) . . ?
O1 C3 C2 128.1(4) . . ?
O2 C3 C2 109.3(3) . . ?
O2 C4 C5 107.9(3) . . ?
O2 C4 H4A 110.1 . . ?
C5 C4 H4A 110.1 . . ?
O2 C4 H4B 110.1 . . ?
C5 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 119.5(4) . . ?
C7 C6 C1 122.4(4) . . ?
C11 C6 C1 118.1(4) . . ?
C6 C7 C8 119.4(4) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C9 120.1(4) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 C12 116.8(5) . . ?
C8 C9 C12 122.8(5) . . ?
C9 C10 C11 119.7(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C6 120.9(4) . . ?
C10 C11 H11 119.5 . . ?
C6 C11 H11 119.5 . . ?
O3 C12 C9 124.8(6) . . ?
O3 C12 H12 117.6 . . ?
C9 C12 H12 117.6 . . ?
C18 C13 C14 117.4(4) . . ?
C18 C13 C1 122.1(3) . . ?
C14 C13 C1 120.5(3) . . ?
C15 C14 C13 121.2(4) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
O4 C16 C15 125.3(4) . . ?
O4 C16 C17 115.4(3) . . ?
C15 C16 C17 119.3(4) . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C13 121.6(4) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2A C1A C13A 121.4(4) . . ?
C2A C1A C6A 121.6(4) . . ?
C13A C1A C6A 117.0(3) . . ?
C1A C2A C3A 126.1(4) . . ?
C1A C2A H2A 117.0 . . ?
C3A C2A H2A 117.0 . . ?
O5A C3A O6A 122.9(4) . . ?
O5A C3A C2A 127.7(4) . . ?
O6A C3A C2A 109.4(3) . . ?
O6A C4A C5A 106.9(3) . . ?
O6A C4A H4A1 110.3 . . ?
C5A C4A H4A1 110.3 . . ?
O6A C4A H4A2 110.3 . . ?
C5A C4A H4A2 110.3 . . ?
H4A1 C4A H4A2 108.6 . . ?
C4A C5A H5A1 109.5 . . ?
C4A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C4A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C11A C6A C7A 119.7(4) . . ?
C11A C6A C1A 120.1(4) . . ?
C7A C6A C1A 120.2(4) . . ?
C8A C7A C6A 120.4(4) . . ?
C8A C7A H7A 119.8 . . ?
C6A C7A H7A 119.8 . . ?
C7A C8A C9A 119.4(4) . . ?
C7A C8A H8A 120.3 . . ?
C9A C8A H8A 120.3 . . ?
C10A C9A C8A 119.7(4) . . ?
C10A C9A C12A 119.0(4) . . ?
C8A C9A C12A 121.3(4) . . ?
C11A C10A C9A 120.6(4) . . ?
C11A C10A H10A 119.7 . . ?
C9A C10A H10A 119.7 . . ?
C10A C11A C6A 120.2(4) . . ?
C10A C11A H11A 119.9 . . ?
C6A C11A H11A 119.9 . . ?
O007 C12A C9A 125.2(4) . . ?
O007 C12A H12A 117.4 . . ?
C9A C12A H12A 117.4 . . ?
C14A C13A C18A 116.9(4) . . ?
C14A C13A C1A 122.1(3) . . ?
C18A C13A C1A 121.0(4) . . ?
C15A C14A C13A 121.4(4) . . ?
C15A C14A H14A 119.3 . . ?
C13A C14A H14A 119.3 . . ?
C14A C15A C16A 120.3(4) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
O7A C16A C17A 125.7(4) . . ?
O7A C16A C15A 114.9(4) . . ?
C17A C16A C15A 119.4(4) . . ?
C16A C17A C18A 120.0(4) . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A C13A 121.9(4) . . ?
C17A C18A H18A 119.0 . . ?
C13A C18A H18A 119.0 . . ?
O7A C19A H19D 109.5 . . ?
O7A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
O7A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C3 O2 C4 114.7(3) . . ?
C16 O4 C19 117.4(3) . . ?
C3A O6A C4A 115.1(3) . . ?
C16A O7A C19A 117.4(3) . . ?

_refine_diff_density_max         0.448
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.049



