# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_gyz
_database_code_depnum_ccdc_archive 'CCDC 2203603'
loop_
_audit_author_name
_audit_author_address
gyz
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-08-26 deposited with the CCDC.	2023-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H27 N O4 S'
_chemical_formula_weight         425.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.42480(10)
_cell_length_b                   30.6105(6)
_cell_length_c                   12.8838(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.7720(10)
_cell_angle_gamma                90.00
_cell_volume                     2132.01(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7283
_cell_measurement_theta_min      2.9200
_cell_measurement_theta_max      70.3020

_exptl_crystal_description       block
_exptl_crystal_colour            colreless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    1.601
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.03312
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10342
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         66.60
_reflns_number_total             3654
_reflns_number_gt                3332
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1547P)²+1.2069P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3654
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.2147
_refine_ls_wR_factor_gt          0.1855
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.41814(10) 0.18339(2) 0.59688(4) 0.0132(3) Uani 1 1 d . . .
O1 O 0.3190(3) 0.19123(7) 0.69493(14) 0.0176(5) Uani 1 1 d . . .
O4 O 1.7136(3) -0.08072(7) 0.75832(13) 0.0191(5) Uani 1 1 d . . .
O2 O 0.2549(3) 0.17735(6) 0.50482(15) 0.0200(5) Uani 1 1 d . . .
O3 O 1.5889(4) -0.06217(8) 0.91440(14) 0.0279(6) Uani 1 1 d . . .
C12 C 0.9840(4) 0.07124(9) 0.81824(18) 0.0124(6) Uani 1 1 d . . .
N1 N 0.5895(4) 0.13916(7) 0.61087(15) 0.0131(5) Uani 1 1 d . . .
C5 C 1.2439(5) 0.00867(9) 0.60295(19) 0.0160(6) Uani 1 1 d . . .
H5A H 1.2321 0.0105 0.5307 0.019 Uiso 1 1 calc R . .
C10 C 0.7118(5) 0.12708(9) 0.51590(19) 0.0153(6) Uani 1 1 d . . .
H10A H 0.8012 0.1522 0.4923 0.018 Uiso 1 1 calc R . .
H10B H 0.5866 0.1191 0.4610 0.018 Uiso 1 1 calc R . .
C7 C 0.9279(4) 0.07059(9) 0.62766(19) 0.0132(5) Uani 1 1 d . . .
C13 C 0.8489(5) 0.05654(9) 0.91145(18) 0.0141(5) Uani 1 1 d . . .
H13A H 0.9675 0.0482 0.9674 0.021 Uiso 1 1 calc R . .
H13B H 0.7449 0.0320 0.8918 0.021 Uiso 1 1 calc R . .
H13C H 0.7491 0.0801 0.9337 0.021 Uiso 1 1 calc R . .
C2 C 1.2777(4) 0.00346(9) 0.82207(18) 0.0129(5) Uani 1 1 d . . .
H2B H 1.2890 0.0016 0.8944 0.015 Uiso 1 1 calc R . .
C6 C 1.1053(5) 0.03640(9) 0.66157(19) 0.0138(6) Uani 1 1 d . . .
C4 C 1.3992(5) -0.02167(9) 0.65433(18) 0.0144(5) Uani 1 1 d . . .
H4A H 1.4943 -0.0400 0.6163 0.017 Uiso 1 1 calc R . .
C1 C 1.1260(4) 0.03419(9) 0.77073(18) 0.0128(5) Uani 1 1 d . . .
C9 C 0.7457(4) 0.13419(9) 0.71066(18) 0.0123(5) Uani 1 1 d . . .
H9A H 0.6574 0.1445 0.7684 0.015 Uiso 1 1 calc R . .
H9B H 0.8970 0.1510 0.7089 0.015 Uiso 1 1 calc R . .
C8 C 0.8045(4) 0.08573(8) 0.72310(18) 0.0118(5) Uani 1 1 d . . .
H8A H 0.6485 0.0698 0.7257 0.014 Uiso 1 1 calc R . .
C18 C 0.6193(4) 0.22681(9) 0.5722(2) 0.0143(6) Uani 1 1 d . . .
C11 C 0.8871(5) 0.08979(9) 0.53556(19) 0.0156(6) Uani 1 1 d . . .
H11A H 0.9717 0.0796 0.4806 0.019 Uiso 1 1 calc R . .
C14 C 1.1704(5) 0.10741(9) 0.85355(19) 0.0147(6) Uani 1 1 d . . .
H14A H 1.2765 0.0972 0.9119 0.022 Uiso 1 1 calc R . .
H14B H 1.0824 0.1329 0.8735 0.022 Uiso 1 1 calc R . .
H14C H 1.2683 0.1147 0.7972 0.022 Uiso 1 1 calc R . .
C20 C 0.8196(5) 0.27149(10) 0.4512(2) 0.0207(6) Uani 1 1 d . . .
H20A H 0.8386 0.2800 0.3831 0.025 Uiso 1 1 calc R . .
C24 C 1.1542(6) 0.32487(11) 0.5117(2) 0.0286(7) Uani 1 1 d . . .
H24A H 1.2355 0.3348 0.5765 0.043 Uiso 1 1 calc R . .
H24B H 1.0747 0.3491 0.4755 0.043 Uiso 1 1 calc R . .
H24C H 1.2741 0.3123 0.4697 0.043 Uiso 1 1 calc R . .
C21 C 0.9638(5) 0.29096(10) 0.5328(2) 0.0202(6) Uani 1 1 d . . .
C15 C 1.5773(5) -0.05737(9) 0.82075(19) 0.0162(6) Uani 1 1 d . . .
C3 C 1.4143(4) -0.02497(9) 0.76352(19) 0.0139(6) Uani 1 1 d . . .
C19 C 0.6473(5) 0.23943(9) 0.4702(2) 0.0182(6) Uani 1 1 d . . .
H19A H 0.5517 0.2266 0.4152 0.022 Uiso 1 1 calc R . .
C23 C 0.7597(5) 0.24639(9) 0.6551(2) 0.0196(6) Uani 1 1 d . . .
H23A H 0.7386 0.2383 0.7234 0.024 Uiso 1 1 calc R . .
C16 C 1.8803(6) -0.11228(10) 0.8112(2) 0.0238(7) Uani 1 1 d . . .
H16A H 1.7875 -0.1337 0.8476 0.029 Uiso 1 1 calc R . .
H16B H 1.9952 -0.0977 0.8615 0.029 Uiso 1 1 calc R . .
C17 C 2.0177(6) -0.13417(12) 0.7291(2) 0.0318(8) Uani 1 1 d . . .
H17A H 2.1298 -0.1554 0.7611 0.048 Uiso 1 1 calc R . .
H17B H 2.1091 -0.1127 0.6939 0.048 Uiso 1 1 calc R . .
H17C H 1.9019 -0.1484 0.6798 0.048 Uiso 1 1 calc R . .
C22 C 0.9309(5) 0.27798(10) 0.6341(2) 0.0240(7) Uani 1 1 d . . .
H22A H 1.0264 0.2909 0.6891 0.029 Uiso 1 1 calc R . .


_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
S1 O2 1.4320(19) . ?
S1 O1 1.4337(19) . ?
S1 N1 1.644(2) . ?
S1 C18 1.765(3) . ?
O4 C15 1.343(3) . ?
O4 C16 1.453(3) . ?
O3 C15 1.212(3) . ?
C12 C13 1.526(3) . ?
C12 C1 1.527(3) . ?
C12 C14 1.542(3) . ?
C12 C8 1.565(3) . ?
N1 C10 1.486(3) . ?
N1 C9 1.488(3) . ?
C5 C4 1.385(4) . ?
C5 C6 1.397(4) . ?
C10 C11 1.494(4) . ?
C7 C11 1.326(4) . ?
C7 C6 1.464(4) . ?
C7 C8 1.520(3) . ?
C2 C1 1.382(4) . ?
C2 C3 1.403(4) . ?
C6 C1 1.403(3) . ?
C4 C3 1.406(3) . ?
C9 C8 1.523(4) . ?
C18 C19 1.391(4) . ?
C18 C23 1.394(4) . ?
C20 C19 1.391(4) . ?
C20 C21 1.391(4) . ?
C24 C21 1.505(4) . ?
C21 C22 1.390(4) . ?
C15 C3 1.484(4) . ?
C23 C22 1.383(4) . ?
C16 C17 1.501(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
O2 S1 O1 119.99(11) . . ?
O2 S1 N1 106.84(11) . . ?
O1 S1 N1 106.94(11) . . ?
O2 S1 C18 107.29(12) . . ?
O1 S1 C18 108.38(12) . . ?
N1 S1 C18 106.70(12) . . ?
C15 O4 C16 115.2(2) . . ?
C13 C12 C1 112.8(2) . . ?
C13 C12 C14 109.0(2) . . ?
C1 C12 C14 108.12(19) . . ?
C13 C12 C8 113.08(19) . . ?
C1 C12 C8 101.44(19) . . ?
C14 C12 C8 112.2(2) . . ?
C10 N1 C9 115.16(19) . . ?
C10 N1 S1 113.69(16) . . ?
C9 N1 S1 117.09(16) . . ?
C4 C5 C6 118.9(2) . . ?
N1 C10 C11 111.8(2) . . ?
C11 C7 C6 129.8(2) . . ?
C11 C7 C8 122.5(2) . . ?
C6 C7 C8 107.4(2) . . ?
C1 C2 C3 119.0(2) . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 C7 130.0(2) . . ?
C1 C6 C7 109.2(2) . . ?
C5 C4 C3 120.6(2) . . ?
C2 C1 C6 120.5(2) . . ?
C2 C1 C12 127.9(2) . . ?
C6 C1 C12 111.4(2) . . ?
N1 C9 C8 106.86(19) . . ?
C7 C8 C9 108.3(2) . . ?
C7 C8 C12 105.08(19) . . ?
C9 C8 C12 118.0(2) . . ?
C19 C18 C23 120.6(3) . . ?
C19 C18 S1 119.8(2) . . ?
C23 C18 S1 119.5(2) . . ?
C7 C11 C10 123.2(2) . . ?
C19 C20 C21 120.9(2) . . ?
C22 C21 C20 118.6(3) . . ?
C22 C21 C24 120.7(3) . . ?
C20 C21 C24 120.7(2) . . ?
O3 C15 O4 123.1(2) . . ?
O3 C15 C3 123.7(2) . . ?
O4 C15 C3 113.2(2) . . ?
C2 C3 C4 120.3(2) . . ?
C2 C3 C15 117.8(2) . . ?
C4 C3 C15 121.9(2) . . ?
C18 C19 C20 119.4(2) . . ?
C22 C23 C18 119.0(2) . . ?
O4 C16 C17 107.0(2) . . ?
C23 C22 C21 121.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        66.60
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.156
####################################################################### 
# 
# 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_gao
_database_code_depnum_ccdc_archive 'CCDC 2249062'
loop_
_audit_author_name
_audit_author_address
'yuzhen gao'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2023-03-16 deposited with the CCDC.	2023-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H23 N O3 S'
_chemical_formula_weight         477.55

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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3269(8)
_cell_length_b                   11.8421(12)
_cell_length_c                   13.6257(14)
_cell_angle_alpha                69.743(4)
_cell_angle_beta                 74.537(4)
_cell_angle_gamma                81.231(4)
_cell_volume                     1212.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7423
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      25.69

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             500
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49873
_diffrn_reflns_av_R_equivalents  0.1690
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         28.29
_reflns_number_total             6013
_reflns_number_gt                3277
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6013
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.2314
_refine_ls_wR_factor_gt          0.1731
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_restrained_S_all      1.257
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.67385(9) 0.33816(6) 0.17176(6) 0.0569(3) Uani 1 1 d . . .
O2 O 0.7578(3) 0.31246(18) 0.25735(17) 0.0718(6) Uani 1 1 d . . .
C9 C 0.7143(3) 0.0939(2) 0.1912(2) 0.0466(6) Uani 1 1 d . . .
N1 N 0.3396(2) 0.00221(19) 0.25958(17) 0.0504(5) Uani 1 1 d . . .
C10 C 0.5947(3) 0.2015(2) 0.18155(19) 0.0478(6) Uani 1 1 d . . .
O1 O 0.3445(3) 0.1007(2) 0.08306(16) 0.0755(6) Uani 1 1 d . . .
O3 O 0.5401(2) 0.43102(18) 0.16272(18) 0.0702(6) Uani 1 1 d . . .
C11 C 0.8214(3) 0.3673(2) 0.0486(2) 0.0523(6) Uani 1 1 d . . .
C12 C 0.4396(3) 0.2078(2) 0.1710(2) 0.0533(6) Uani 1 1 d . . .
H12A H 0.3736 0.2794 0.1666 0.064 Uiso 1 1 calc R . .
C13 C 0.3686(3) 0.1013(3) 0.1663(2) 0.0545(6) Uani 1 1 d . . .
C14 C 0.7671(3) 0.4243(3) -0.0452(2) 0.0621(7) Uani 1 1 d . . .
H14A H 0.6561 0.4529 -0.0423 0.075 Uiso 1 1 calc R . .
C8 C 0.3565(3) -0.1194(3) 0.2620(2) 0.0545(7) Uani 1 1 d . . .
C15 C 0.2527(3) 0.1160(2) 0.3941(2) 0.0531(6) Uani 1 1 d . . .
C16 C 0.7947(4) 0.0475(3) 0.2753(2) 0.0625(7) Uani 1 1 d . . .
H16A H 0.7716 0.0827 0.3293 0.075 Uiso 1 1 calc R . .
C17 C 1.0456(4) 0.3955(2) -0.1499(3) 0.0618(7) Uani 1 1 d . . .
C1 C 0.3018(3) 0.0032(2) 0.3672(2) 0.0515(6) Uani 1 1 d . . .
C18 C 0.7514(4) 0.0383(3) 0.1121(2) 0.0630(7) Uani 1 1 d . . .
H18A H 0.6993 0.0682 0.0548 0.076 Uiso 1 1 calc R . .
C2 C 0.2955(4) -0.1124(3) 0.4331(2) 0.0613(7) Uani 1 1 d . . .
H2B H 0.2720 -0.1369 0.5078 0.074 Uiso 1 1 calc R . .
C19 C 0.8785(4) 0.4384(3) -0.1430(3) 0.0678(8) Uani 1 1 d . . .
H19A H 0.8416 0.4774 -0.2059 0.081 Uiso 1 1 calc R . .
C3 C 0.3310(3) -0.1908(3) 0.3690(2) 0.0592(7) Uani 1 1 d . . .
C20 C 0.9874(3) 0.3257(3) 0.0437(3) 0.0643(8) Uani 1 1 d . . .
H20A H 1.0246 0.2879 0.1066 0.077 Uiso 1 1 calc R . .
C21 C 0.3403(4) 0.1510(3) 0.4508(2) 0.0666(8) Uani 1 1 d . . .
H21A H 0.4334 0.1039 0.4712 0.080 Uiso 1 1 calc R . .
C22 C 1.0973(4) 0.3407(3) -0.0551(3) 0.0693(8) Uani 1 1 d . . .
H22A H 1.2087 0.3133 -0.0578 0.083 Uiso 1 1 calc R . .
C7 C 0.4006(3) -0.1674(3) 0.1783(3) 0.0676(8) Uani 1 1 d . . .
H7A H 0.4208 -0.1180 0.1070 0.081 Uiso 1 1 calc R . .
C23 C 0.2899(5) 0.2560(3) 0.4772(3) 0.0811(10) Uani 1 1 d . . .
H23A H 0.3497 0.2794 0.5149 0.097 Uiso 1 1 calc R . .
C24 C 0.1142(4) 0.1886(3) 0.3642(3) 0.0652(8) Uani 1 1 d . . .
H24A H 0.0551 0.1671 0.3249 0.078 Uiso 1 1 calc R . .
C25 C 0.8644(4) -0.0607(3) 0.1178(3) 0.0803(10) Uani 1 1 d . . .
H25A H 0.8870 -0.0977 0.0650 0.096 Uiso 1 1 calc R . .
C5 C 0.3830(4) -0.3648(3) 0.3110(4) 0.0846(10) Uani 1 1 d . . .
H5A H 0.3897 -0.4480 0.3262 0.102 Uiso 1 1 calc R . .
C26 C 1.1644(4) 0.4061(3) -0.2572(3) 0.0838(10) Uani 1 1 d . . .
H26A H 1.2731 0.3723 -0.2465 0.126 Uiso 1 1 calc R . .
H26B H 1.1709 0.4895 -0.3002 0.126 Uiso 1 1 calc R . .
H26C H 1.1247 0.3631 -0.2934 0.126 Uiso 1 1 calc R . .
C27 C 0.9088(4) -0.0507(3) 0.2791(3) 0.0757(9) Uani 1 1 d . . .
H27A H 0.9629 -0.0804 0.3354 0.091 Uiso 1 1 calc R . .
C28 C 0.0640(4) 0.2916(3) 0.3921(3) 0.0760(9) Uani 1 1 d . . .
H28A H -0.0300 0.3385 0.3729 0.091 Uiso 1 1 calc R . .
C6 C 0.4132(4) -0.2910(3) 0.2051(3) 0.0808(10) Uani 1 1 d . . .
H6A H 0.4428 -0.3257 0.1506 0.097 Uiso 1 1 calc R . .
C29 C 0.9433(4) -0.1047(3) 0.2013(3) 0.0828(10) Uani 1 1 d . . .
H29A H 1.0200 -0.1711 0.2050 0.099 Uiso 1 1 calc R . .
C30 C 0.1519(5) 0.3258(3) 0.4480(3) 0.0809(10) Uani 1 1 d . . .
H30A H 0.1182 0.3960 0.4662 0.097 Uiso 1 1 calc R . .
C4 C 0.3432(4) -0.3175(3) 0.3943(3) 0.0781(9) Uani 1 1 d . . .
H4A H 0.3247 -0.3676 0.4654 0.094 Uiso 1 1 calc R . .


_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
S1 O2 1.4371(19) . ?
S1 O3 1.439(2) . ?
S1 C11 1.754(3) . ?
S1 C10 1.789(3) . ?
C9 C16 1.387(4) . ?
C9 C18 1.393(3) . ?
C9 C10 1.483(3) . ?
N1 C13 1.393(3) . ?
N1 C8 1.415(3) . ?
N1 C1 1.419(3) . ?
C10 C12 1.325(3) . ?
O1 C13 1.205(3) . ?
C11 C14 1.382(4) . ?
C11 C20 1.387(4) . ?
C12 C13 1.500(4) . ?
C14 C19 1.377(4) . ?
C8 C3 1.385(4) . ?
C8 C7 1.386(4) . ?
C15 C21 1.383(4) . ?
C15 C24 1.393(4) . ?
C15 C1 1.477(4) . ?
C16 C27 1.380(4) . ?
C17 C22 1.381(4) . ?
C17 C19 1.397(4) . ?
C17 C26 1.508(4) . ?
C1 C2 1.352(4) . ?
C18 C25 1.381(4) . ?
C2 C3 1.433(4) . ?
C3 C4 1.412(4) . ?
C20 C22 1.381(4) . ?
C21 C23 1.387(4) . ?
C7 C6 1.375(5) . ?
C23 C30 1.374(5) . ?
C24 C28 1.374(4) . ?
C25 C29 1.372(5) . ?
C5 C4 1.377(5) . ?
C5 C6 1.382(5) . ?
C27 C29 1.367(5) . ?
C28 C30 1.372(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
O2 S1 O3 118.92(13) . . ?
O2 S1 C11 109.45(13) . . ?
O3 S1 C11 109.22(13) . . ?
O2 S1 C10 108.18(12) . . ?
O3 S1 C10 108.00(12) . . ?
C11 S1 C10 101.67(12) . . ?
C16 C9 C18 118.2(3) . . ?
C16 C9 C10 122.4(2) . . ?
C18 C9 C10 119.4(2) . . ?
C13 N1 C8 124.7(2) . . ?
C13 N1 C1 127.1(2) . . ?
C8 N1 C1 108.0(2) . . ?
C12 C10 C9 125.9(2) . . ?
C12 C10 S1 117.3(2) . . ?
C9 C10 S1 116.54(17) . . ?
C14 C11 C20 119.9(3) . . ?
C14 C11 S1 118.7(2) . . ?
C20 C11 S1 121.2(2) . . ?
C10 C12 C13 121.1(2) . . ?
O1 C13 N1 121.9(3) . . ?
O1 C13 C12 120.5(3) . . ?
N1 C13 C12 117.5(2) . . ?
C19 C14 C11 119.6(3) . . ?
C3 C8 C7 122.6(3) . . ?
C3 C8 N1 107.2(2) . . ?
C7 C8 N1 130.0(3) . . ?
C21 C15 C24 118.6(3) . . ?
C21 C15 C1 121.2(2) . . ?
C24 C15 C1 120.2(2) . . ?
C27 C16 C9 120.3(3) . . ?
C22 C17 C19 117.8(3) . . ?
C22 C17 C26 121.1(3) . . ?
C19 C17 C26 121.0(3) . . ?
C2 C1 N1 108.1(2) . . ?
C2 C1 C15 129.3(2) . . ?
N1 C1 C15 121.9(2) . . ?
C25 C18 C9 120.8(3) . . ?
C1 C2 C3 108.8(3) . . ?
C14 C19 C17 121.5(3) . . ?
C8 C3 C4 118.9(3) . . ?
C8 C3 C2 107.8(2) . . ?
C4 C3 C2 133.2(3) . . ?
C22 C20 C11 119.7(3) . . ?
C15 C21 C23 120.2(3) . . ?
C17 C22 C20 121.5(3) . . ?
C6 C7 C8 117.3(3) . . ?
C30 C23 C21 120.3(3) . . ?
C28 C24 C15 120.6(3) . . ?
C29 C25 C18 120.0(3) . . ?
C4 C5 C6 121.2(3) . . ?
C29 C27 C16 120.9(3) . . ?
C30 C28 C24 120.4(3) . . ?
C7 C6 C5 121.6(3) . . ?
C27 C29 C25 119.8(3) . . ?
C28 C30 C23 119.8(3) . . ?
C5 C4 C3 118.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.106
####################################################################### 
# 
# 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_gyz_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2203604'
loop_
_audit_author_name
_audit_author_address
'Yuzhen Gao'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-08-26 deposited with the CCDC.	2023-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H22 O4'
_chemical_formula_weight         314.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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'
'-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                   23.0076(2)
_cell_length_b                   7.76760(10)
_cell_length_c                   18.0741(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.8830(10)
_cell_angle_gamma                90.00
_cell_volume                     3182.16(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    6960
_cell_measurement_theta_min      3.9000
_cell_measurement_theta_max      70.3230

_exptl_crystal_description       block
_exptl_crystal_colour            coloreless
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50432
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8524
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.90
_diffrn_reflns_theta_max         66.58
_reflns_number_total             2777
_reflns_number_gt                2626
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0573P)²+4.1038P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2777
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1145
_refine_ls_wR_factor_gt          0.1104
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.35087(5) 0.23955(14) 1.05773(6) 0.0182(3) Uani 1 1 d . . .
O1 O 0.35894(5) 0.66007(15) 1.09674(6) 0.0191(3) Uani 1 1 d . . .
O3 O 0.41062(5) 0.20388(14) 0.97258(6) 0.0208(3) Uani 1 1 d . . .
O2 O 0.44795(5) 0.57142(14) 1.07784(6) 0.0177(3) Uani 1 1 d . . .
C16 C 0.38897(6) 0.58258(19) 1.05968(8) 0.0128(3) Uani 1 1 d . . .
C1 C 0.36638(7) 0.9651(2) 0.82214(8) 0.0148(3) Uani 1 1 d . . .
C7 C 0.32398(6) 0.78001(19) 0.89981(8) 0.0126(3) Uani 1 1 d . . .
C6 C 0.36956(7) 1.1065(2) 0.77576(8) 0.0172(3) Uani 1 1 d . . .
H6A H 0.4026 1.1233 0.7533 0.021 Uiso 1 1 calc R . .
C18 C 0.37966(6) 0.2935(2) 1.00331(8) 0.0139(3) Uani 1 1 d . . .
C4 C 0.27324(7) 1.1973(2) 0.79667(9) 0.0178(3) Uani 1 1 d . . .
H4A H 0.2424 1.2762 0.7881 0.021 Uiso 1 1 calc R . .
C3 C 0.26934(7) 1.0557(2) 0.84261(8) 0.0156(3) Uani 1 1 d . . .
H3A H 0.2361 1.0388 0.8646 0.019 Uiso 1 1 calc R . .
C14 C 0.36688(6) 0.48469(19) 0.98687(8) 0.0129(3) Uani 1 1 d . . .
C12 C 0.28400(6) 0.6792(2) 0.92315(8) 0.0139(3) Uani 1 1 d . . .
H12A H 0.2448 0.7142 0.9145 0.017 Uiso 1 1 calc R . .
C15 C 0.40003(6) 0.54445(19) 0.92430(8) 0.0137(3) Uani 1 1 d . . .
H15A H 0.4419 0.5233 0.9392 0.016 Uiso 1 1 calc R . .
H15B H 0.3863 0.4800 0.8787 0.016 Uiso 1 1 calc R . .
C9 C 0.41035(6) 0.8184(2) 0.84038(8) 0.0149(3) Uani 1 1 d . . .
C19 C 0.35742(7) 0.0585(2) 1.07605(9) 0.0201(4) Uani 1 1 d . . .
H19A H 0.3354 0.0315 1.1150 0.030 Uiso 1 1 calc R . .
H19B H 0.3984 0.0328 1.0930 0.030 Uiso 1 1 calc R . .
H19C H 0.3429 -0.0089 1.0322 0.030 Uiso 1 1 calc R . .
C5 C 0.32283(7) 1.2223(2) 0.76332(9) 0.0192(4) Uani 1 1 d . . .
H5A H 0.3247 1.3173 0.7325 0.023 Uiso 1 1 calc R . .
C13 C 0.29963(6) 0.51069(19) 0.96311(8) 0.0139(3) Uani 1 1 d . . .
H13A H 0.2838 0.4169 0.9303 0.017 Uiso 1 1 calc R . .
H13B H 0.2812 0.5061 1.0075 0.017 Uiso 1 1 calc R . .
C8 C 0.38923(6) 0.73595(19) 0.90987(8) 0.0129(3) Uani 1 1 d . . .
H8A H 0.4090 0.7976 0.9545 0.016 Uiso 1 1 calc R . .
C10 C 0.47453(7) 0.8784(2) 0.86017(9) 0.0207(4) Uani 1 1 d . . .
H10A H 0.4866 0.9275 0.8165 0.031 Uiso 1 1 calc R . .
H10B H 0.4993 0.7819 0.8772 0.031 Uiso 1 1 calc R . .
H10C H 0.4779 0.9634 0.8992 0.031 Uiso 1 1 calc R . .
C2 C 0.31625(6) 0.93946(19) 0.85510(8) 0.0134(3) Uani 1 1 d . . .
C11 C 0.40315(7) 0.6951(2) 0.77282(9) 0.0190(4) Uani 1 1 d . . .
H11A H 0.4168 0.7505 0.7315 0.029 Uiso 1 1 calc R . .
H11B H 0.3623 0.6653 0.7584 0.029 Uiso 1 1 calc R . .
H11C H 0.4258 0.5927 0.7864 0.029 Uiso 1 1 calc R . .
C17 C 0.47382(7) 0.6637(2) 1.14452(9) 0.0205(4) Uani 1 1 d . . .
H17A H 0.5158 0.6484 1.1531 0.031 Uiso 1 1 calc R . .
H17B H 0.4582 0.6202 1.1868 0.031 Uiso 1 1 calc R . .
H17C H 0.4647 0.7839 1.1382 0.031 Uiso 1 1 calc R . .


_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
O4 C18 1.3435(19) . ?
O4 C19 1.4465(18) . ?
O1 C16 1.2030(18) . ?
O3 C18 1.1983(19) . ?
O2 C16 1.3431(18) . ?
O2 C17 1.4402(19) . ?
C16 C14 1.529(2) . ?
C1 C6 1.391(2) . ?
C1 C2 1.400(2) . ?
C1 C9 1.522(2) . ?
C7 C12 1.330(2) . ?
C7 C2 1.473(2) . ?
C7 C8 1.520(2) . ?
C6 C5 1.391(2) . ?
C18 C14 1.533(2) . ?
C4 C3 1.390(2) . ?
C4 C5 1.392(2) . ?
C3 C2 1.396(2) . ?
C14 C15 1.540(2) . ?
C14 C13 1.5462(19) . ?
C12 C13 1.509(2) . ?
C15 C8 1.523(2) . ?
C9 C10 1.531(2) . ?
C9 C11 1.538(2) . ?
C9 C8 1.560(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
_geom_angle_publ_flag
C18 O4 C19 115.17(12) . . ?
C16 O2 C17 115.31(12) . . ?
O1 C16 O2 123.30(14) . . ?
O1 C16 C14 126.17(13) . . ?
O2 C16 C14 110.53(12) . . ?
C6 C1 C2 120.09(14) . . ?
C6 C1 C9 128.30(14) . . ?
C2 C1 C9 111.51(13) . . ?
C12 C7 C2 130.08(14) . . ?
C12 C7 C8 123.50(14) . . ?
C2 C7 C8 106.18(12) . . ?
C5 C6 C1 119.28(14) . . ?
O3 C18 O4 124.43(14) . . ?
O3 C18 C14 125.60(14) . . ?
O4 C18 C14 109.97(12) . . ?
C3 C4 C5 120.71(15) . . ?
C4 C3 C2 118.76(14) . . ?
C16 C14 C18 106.89(12) . . ?
C16 C14 C15 110.41(12) . . ?
C18 C14 C15 109.37(12) . . ?
C16 C14 C13 110.05(12) . . ?
C18 C14 C13 109.26(12) . . ?
C15 C14 C13 110.78(12) . . ?
C7 C12 C13 122.79(13) . . ?
C8 C15 C14 109.47(12) . . ?
C1 C9 C10 113.67(13) . . ?
C1 C9 C11 108.49(12) . . ?
C10 C9 C11 110.06(13) . . ?
C1 C9 C8 101.22(11) . . ?
C10 C9 C8 110.99(13) . . ?
C11 C9 C8 112.17(12) . . ?
C6 C5 C4 120.53(15) . . ?
C12 C13 C14 113.03(12) . . ?
C7 C8 C15 111.66(12) . . ?
C7 C8 C9 104.42(12) . . ?
C15 C8 C9 118.34(12) . . ?
C3 C2 C1 120.63(14) . . ?
C3 C2 C7 130.55(14) . . ?
C1 C2 C7 108.82(13) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        66.58
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.074
