# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_18-16-3A_auto
_audit_block_doi                 10.5517/ccdc.csd.cc291rqv
_database_code_depnum_ccdc_archive 'CCDC 2116857'
loop_
_audit_author_name
_audit_author_address
'F sdli'
;Fujian Institute of Research on the Structure of Matter,
China
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2022-05-20 downloaded from the CCDC.
;
_audit_creation_date             2021-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         'C18 H18 O2'
_chemical_formula_sum            'C18 H18 O2'
_chemical_formula_weight         266.34
_chemical_oxdiff_formula         CHO
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)' custom
C 0.01500 0.00700 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)' custom
O 0.04100 0.02500 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)' custom

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.8580(2)
_cell_length_b                   9.5201(2)
_cell_length_c                   9.7104(2)
_cell_angle_alpha                101.608(2)
_cell_angle_beta                 109.911(2)
_cell_angle_gamma                92.242(2)
_cell_volume                     749.00(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11237
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.4980
_cell_measurement_theta_min      4.1470
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.1809
_exptl_crystal_description       block
_exptl_crystal_F_000             284.6713
_exptl_crystal_size_max          0.033
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.025
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19649
_diffrn_reflns_theta_full        60.6394
_diffrn_reflns_theta_max         60.64
_diffrn_reflns_theta_min         4.15
_diffrn_ambient_temperature      293.0
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9864
_diffrn_measured_fraction_theta_max 0.9864
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00  80.00   0.50    0.05    --   73.53  77.00   0.00   60
  2  ω     52.00  90.00   0.50    0.05    --   73.53  77.00  60.00   76
  3  ω    122.00 147.00   0.50    0.05    --   73.53  77.00 120.00   50
  4  ω    119.00 145.00   0.50    0.05    --   73.53  77.00   0.00   52
  5  ω     50.00  76.00   0.50    0.05    --   73.53  77.00 150.00   52
  6  ω     90.00 146.00   0.50    0.05    --   73.53  77.00 -60.00  112
  7  ω     50.00 147.00   0.50    0.05    --   73.53  77.00-150.00  194
  8  ω    109.00 135.00   0.50    0.05    --   73.53  77.00-180.00   52
  9  ω     50.00  85.00   0.50    0.05    --   73.53  77.00-180.00   70
 10  ω     50.00  75.00   0.50    0.05    --   73.53  77.00-120.00   50
 11  ω     50.00  81.00   0.50    0.05    --   73.53  77.00 -60.00   62
 12  ω     51.00  89.00   0.50    0.05    --   73.53  77.00 -30.00   76
 13  ω     50.00  76.00   0.50    0.05    --   73.53  77.00 -90.00   52
 14  ω     50.00 106.00   0.50    0.05    --   73.53  77.00  30.00  112
 15  ω     50.00  86.00   0.50    0.05    --   73.53  77.00  90.00   72
 16  ω     99.00 140.00   0.50    0.05    --   73.53  77.00  90.00   82
 17  ω    121.00 147.00   0.50    0.05    --   73.53  77.00 150.00   52
 18  ω     50.00 105.00   0.50    0.05    --   73.53  77.00 120.00  110
 19  ω     60.00  96.00   0.50    0.05    --   73.53  38.00   0.00   72
 20  ω     58.00  84.00   0.50    0.05    --   73.53  57.00 -60.00   52
 21  ω     57.00  83.00   0.50    0.05    --   73.53  57.00 -90.00   52
 22  ω     89.00 116.00   0.50    0.05    --   73.53  57.00 -90.00   54
 23  ω    108.00 141.00   0.50    0.05    --   73.53  38.00   0.00   66
 24  ω     67.00  93.00   0.50    0.05    --   73.53-102.00-126.00   52
 25  ω     21.00 105.00   0.50    0.05    --   73.53-125.00 -60.00  168
 26  ω     24.00 110.00   0.50    0.05    --   73.53-125.00 150.00  172
 27  ω     35.00  69.00   0.50    0.05    --   73.53 -38.00  90.00   68
 28  ω     14.00  39.00   0.50    0.05    --   73.53 -38.00 -90.00   50
 29  ω     44.00  71.00   0.50    0.05    --   73.53 -38.00 -90.00   54
 30  ω     92.00 144.00   0.50    0.05    --   73.53 102.00 -23.00  104
 31  ω    -16.00  70.00   0.50    0.05    --   -0.62  57.00-120.00  172
 32  ω    -17.00  58.00   0.50    0.05    --   -0.62  57.00 -30.00  150
 33  ω    -11.00  14.00   0.50    0.05    --   -0.62  38.00  30.00   50
 34  ω    -13.00  12.00   0.50    0.05    --   -0.62  57.00  60.00   50
 35  ω    -14.00  11.00   0.50    0.05    --   -0.62  38.00 120.00   50
 36  ω     15.00  69.00   0.50    0.05    --   -0.62  38.00 120.00  108
 37  ω     24.00  50.00   0.50    0.05    --   -0.62  57.00  60.00   52
 38  ω     39.00  72.00   0.50    0.05    --   -0.62  38.00  30.00   66
 39  ω     14.00  71.00   0.50    0.05    --   -0.62  38.00-180.00  114
 40  ω    -97.00  -6.00   0.50    0.05    --  -74.78  77.00   0.00  182
 41  ω    -91.00  -6.00   0.50    0.05    --  -74.78  57.00-120.00  170
 42  ω    -71.00 -33.00   0.50    0.05    --  -74.78  38.00  90.00   76
 43  ω    -26.00  -1.00   0.50    0.05    --  -74.78  38.00  90.00   50
 44  ω   -110.00 -20.00   0.50    0.05    --  -74.78 125.00  30.00  180
 45  ω    -75.00 -41.00   0.50    0.05    --  -74.78 102.00 -23.00   68
 46  ω    -82.00 -51.00   0.50    0.05    --  -74.78 -77.00 120.00   62
 47  ω   -147.00 -94.00   0.50    0.05    --  -74.78 -77.00 120.00  106
 48  ω   -143.00 -99.00   0.50    0.05    --  -74.78 -77.00 154.19   88
 49  ω    -93.00 -51.00   0.50    0.05    --  -74.78 -77.00 154.19   84
 50  ω   -142.00 -96.00   0.50    0.05    --  -74.78 -77.00 -30.00   92
 51  ω   -137.00-112.00   0.50    0.05    --  -74.78 -46.00  41.33   50
 52  ω    -77.00 -52.00   0.50    0.05    --  -74.78 -77.00 -30.00   50
 53  ω    -88.00 -63.00   0.50    0.05    --  -74.78 -55.00-114.93   50
 54  ω    -87.00 -56.00   0.50    0.05    --  -74.78 -64.00-160.18   62
 55  ω   -106.00 -58.00   0.50    0.05    --  -74.78 -64.00-129.31   96
 56  ω   -137.00 -60.00   0.50    0.05    --  -74.78 -46.00 -11.97  154
 57  ω   -108.00 -59.00   0.50    0.05    --  -74.78 -46.00  41.33   98
 58  ω   -119.00 -60.00   0.50    0.05    --  -74.78 -46.00 142.06  118
 59  ω   -146.00-114.00   0.50    0.05    --  -74.78-125.00  60.00   64
 60  ω   -126.00 -96.00   0.50    0.05    --  -74.78-102.00-126.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1324897000
_diffrn_orient_matrix_UB_12      -0.0364812000
_diffrn_orient_matrix_UB_13      0.0968082000
_diffrn_orient_matrix_UB_21      0.0741039000
_diffrn_orient_matrix_UB_22      0.1336414000
_diffrn_orient_matrix_UB_23      0.0289947000
_diffrn_orient_matrix_UB_31      -0.0562969000
_diffrn_orient_matrix_UB_32      0.0414499000
_diffrn_orient_matrix_UB_33      0.1117455000
_diffrn_oxdiff_digest_frames     
;
01488e73417a8202c0db964033be06647e00042e30e
;
_diffrn_oxdiff_digest_hkl        
;
01ba1cef8fadee8c89bb071731024bd763829f
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                2753
_reflns_number_total             3409
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.2958
_refine_diff_density_min         -0.2085
_refine_diff_density_rms         0.0404
_refine_ls_d_res_high            0.7690
_refine_ls_d_res_low             9.2615
_refine_ls_goodness_of_fit_ref   1.0649
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.0649
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²+0.1405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1197
_olex2_refinement_description    
;
;
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_refinement_flags_posn
C1 C 0.22259(17) 0.77814(17) 0.39369(17) 0.0572(3) Uani 1.000000 .
H1 H 0.306(2) 0.8033(17) 0.4951(19) 0.070(5) Uiso 1.000000 .
O1 O 0.52839(11) 0.67101(10) 0.07422(11) 0.0563(3) Uani 1.000000 .
C2 C 0.06190(19) 0.78060(19) 0.3790(2) 0.0668(4) Uani 1.000000 .
H2 H 0.033(2) 0.810(2) 0.466(2) 0.088(6) Uiso 1.000000 .
O2 O 0.42432(14) 0.50190(11) 0.15334(13) 0.0650(3) Uani 1.000000 .
H2a H 0.447(3) 0.443(2) 0.072(3) 0.107(7) Uiso 1.000000 .
C3 C -0.05717(19) 0.73935(19) 0.2394(2) 0.0680(4) Uani 1.000000 .
H3 H -0.168(2) 0.741(2) 0.229(2) 0.094(6) Uiso 1.000000 .
C4 C -0.01632(18) 0.69770(19) 0.1145(2) 0.0671(4) Uani 1.000000 .
H4 H -0.097(2) 0.666(2) 0.013(2) 0.086(5) Uiso 1.000000 .
C5 C 0.14455(17) 0.69728(17) 0.12819(16) 0.0575(3) Uani 1.000000 .
H5 H 0.170(2) 0.6671(18) 0.0383(19) 0.072(5) Uiso 1.000000 .
C6 C 0.26592(14) 0.73630(13) 0.26856(14) 0.0459(3) Uani 1.000000 .
C7 C 0.49962(18) 0.89711(15) 0.27979(17) 0.0538(3) Uani 1.000000 .
H7a H 0.4418(15) 0.9150(13) 0.1812(15) 0.040(3) Uiso 1.000000 .
H7b H 0.4818(19) 0.9719(17) 0.3620(18) 0.067(4) Uiso 1.000000 .
C8 C 0.44547(14) 0.74555(13) 0.28704(14) 0.0455(3) Uani 1.000000 .
C9 C 0.46930(14) 0.63628(13) 0.16005(14) 0.0453(3) Uani 1.000000 .
C10 C 0.54421(16) 0.70484(16) 0.43318(15) 0.0527(3) Uani 1.000000 .
H10 H 0.5065(19) 0.6081(18) 0.4424(18) 0.071(5) Uiso 1.000000 .
C11 C 0.66847(17) 0.78270(17) 0.54363(16) 0.0568(3) Uani 1.000000 .
H11 H 0.7106(19) 0.8815(18) 0.5364(17) 0.068(5) Uiso 1.000000 .
C12 C 0.75455(19) 0.7402(2) 0.68942(19) 0.0704(4) Uani 1.000000 .
H12a H 0.731(2) 0.812(2) 0.781(2) 0.100(6) Uiso 1.000000 .
H12b H 0.713(2) 0.630(2) 0.675(2) 0.101(6) Uiso 1.000000 .
C13 C 0.93492(17) 0.75216(17) 0.72878(15) 0.0587(4) Uani 1.000000 .
C14 C 1.0104(2) 0.6337(2) 0.6941(2) 0.0752(5) Uani 1.000000 .
H14 H 0.945(3) 0.542(2) 0.642(2) 0.101(7) Uiso 1.000000 .
C15 C 1.1761(3) 0.6486(3) 0.7266(3) 0.0962(7) Uani 1.000000 .
H15 H 1.223(3) 0.564(3) 0.693(3) 0.137(9) Uiso 1.000000 .
C16 C 1.2660(3) 0.7807(4) 0.7937(3) 0.1009(8) Uani 1.000000 .
H16 H 1.389(3) 0.811(3) 0.820(3) 0.121(8) Uiso 1.000000 .
C17 C 1.1920(3) 0.8979(3) 0.8293(2) 0.0930(7) Uani 1.000000 .
H17 H 1.259(3) 0.994(3) 0.878(3) 0.120(8) Uiso 1.000000 .
C18 C 1.0279(2) 0.8842(2) 0.79745(19) 0.0730(4) Uani 1.000000 .
H18 H 0.977(3) 0.968(2) 0.827(2) 0.100(7) Uiso 1.000000 .
H7c H 0.619(2) 0.9150(18) 0.2910(19) 0.076(5) Uiso 1.000000 .


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 H1 0.984(16) . ?
C1 C2 1.383(2) . ?
C1 C6 1.3846(18) . ?
O1 C9 1.2135(15) . ?
C2 H2 0.95(2) . ?
C2 C3 1.373(2) . ?
O2 H2a 0.96(2) . ?
O2 C9 1.3071(15) . ?
C3 H3 0.96(2) . ?
C3 C4 1.369(2) . ?
C4 H4 0.975(19) . ?
C4 C5 1.386(2) . ?
C5 H5 0.964(17) . ?
C5 C6 1.3852(18) . ?
C6 C8 1.5355(16) . ?
C7 H7a 0.973(13) . ?
C7 H7b 1.018(17) . ?
C7 C8 1.5254(18) . ?
C7 H7c 1.026(18) . ?
C8 C9 1.5250(17) . ?
C8 C10 1.5269(18) . ?
C10 H10 0.999(17) . ?
C10 C11 1.3128(19) . ?
C11 H11 1.023(16) . ?
C11 C12 1.506(2) . ?
C12 H12a 1.09(2) . ?
C12 H12b 1.07(2) . ?
C12 C13 1.505(2) . ?
C13 C14 1.375(2) . ?
C13 C18 1.383(2) . ?
C14 H14 0.97(2) . ?
C14 C15 1.387(3) . ?
C15 H15 0.97(3) . ?
C15 C16 1.371(4) . ?
C16 H16 1.05(2) . ?
C16 C17 1.360(4) . ?
C17 H17 1.00(2) . ?
C17 C18 1.374(3) . ?
C18 H18 0.97(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
C2 C1 H1 118.9(10) . . ?
C6 C1 H1 120.2(10) . . ?
C6 C1 C2 120.82(14) . . ?
H2 C2 C1 120.2(12) . . ?
C3 C2 C1 120.05(15) . . ?
C3 C2 H2 119.7(12) . . ?
C9 O2 H2a 107.7(13) . . ?
H3 C3 C2 120.3(12) . . ?
C4 C3 C2 119.84(14) . . ?
C4 C3 H3 119.9(12) . . ?
H4 C4 C3 122.7(11) . . ?
C5 C4 C3 120.38(15) . . ?
C5 C4 H4 116.9(11) . . ?
H5 C5 C4 118.5(10) . . ?
C6 C5 C4 120.44(14) . . ?
C6 C5 H5 121.1(10) . . ?
C5 C6 C1 118.45(12) . . ?
C8 C6 C1 119.64(11) . . ?
C8 C6 C5 121.73(11) . . ?
H7b C7 H7a 110.7(12) . . ?
C8 C7 H7a 110.4(7) . . ?
C8 C7 H7b 110.1(9) . . ?
H7c C7 H7a 103.1(12) . . ?
H7c C7 H7b 107.3(13) . . ?
H7c C7 C8 114.9(9) . . ?
C7 C8 C6 108.52(10) . . ?
C9 C8 C6 110.01(10) . . ?
C9 C8 C7 108.95(11) . . ?
C10 C8 C6 109.94(10) . . ?
C10 C8 C7 113.00(11) . . ?
C10 C8 C9 106.39(10) . . ?
O2 C9 O1 122.73(12) . . ?
C8 C9 O1 122.72(11) . . ?
C8 C9 O2 114.53(11) . . ?
H10 C10 C8 114.1(9) . . ?
C11 C10 C8 127.11(13) . . ?
C11 C10 H10 118.8(9) . . ?
H11 C11 C10 120.4(9) . . ?
C12 C11 C10 124.50(15) . . ?
C12 C11 H11 115.1(9) . . ?
H12a C12 C11 109.4(11) . . ?
H12b C12 C11 107.4(11) . . ?
H12b C12 H12a 113.2(16) . . ?
C13 C12 C11 112.42(13) . . ?
C13 C12 H12a 107.1(11) . . ?
C13 C12 H12b 107.5(11) . . ?
C14 C13 C12 121.10(16) . . ?
C18 C13 C12 120.31(16) . . ?
C18 C13 C14 118.57(16) . . ?
H14 C14 C13 118.9(13) . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 121.0(13) . . ?
H15 C15 C14 117.3(16) . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 122.0(16) . . ?
H16 C16 C15 129.9(13) . . ?
C17 C16 C15 119.6(2) . . ?
C17 C16 H16 110.3(13) . . ?
H17 C17 C16 118.8(15) . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 121.0(15) . . ?
C17 C18 C13 121.0(2) . . ?
H18 C18 C13 119.2(12) . . ?
H18 C18 C17 119.8(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.527
_oxdiff_exptl_absorpt_empirical_full_min 0.591
####################################################################### 
# 
# 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_19-12-4tm_auto
_database_code_depnum_ccdc_archive 'CCDC 2116858'
loop_
_audit_author_name
_audit_author_address
'F sdli' 'Fujian Institute of Research on the Structure of Matter,'
_audit_update_record             
;
2021-11-18 deposited with the CCDC.	2022-05-20 downloaded from the CCDC.
;
_audit_creation_date             2021-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H32 O2'
_chemical_formula_sum            'C28 H32 O2'
_chemical_formula_weight         400.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.5909(4)
_cell_length_b                   23.7105(9)
_cell_length_c                   10.2921(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.352(4)
_cell_angle_gamma                90
_cell_volume                     2245.80(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16764
_cell_measurement_temperature    293
_cell_measurement_theta_max      60.6220
_cell_measurement_theta_min      3.2870
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31933
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         61.562
_diffrn_reflns_theta_min         3.241
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    121.00 147.00   0.50    0.14    --   73.53  77.00   0.00   52
  2  ω     50.00  94.00   0.50    0.14    --   73.53  77.00   0.00   88
  3  ω     72.00 142.00   0.50    0.14    --   73.53  38.00 120.00  140
  4  ω     26.00  72.00   0.50    0.05    --   -0.62  77.00   0.00   92
  5  ω    -16.00  23.00   0.50    0.05    --   -0.62  77.00   0.00   78
  6  ω    -84.00  -2.00   0.50    0.14    --  -74.78  57.00 120.00  164
  7  ω    -57.00  -4.00   0.50    0.14    --  -74.78  77.00-150.00  106
  8  ω     26.00  67.00   0.50    0.05    --   -0.62  38.00-120.00   82
  9  ω    102.00 144.00   0.50    0.14    --   73.53 125.00-180.00   84
 10  ω     83.00 137.00   0.50    0.14    --   73.53  90.00 -53.00  108
 11  ω     87.00 147.00   0.50    0.14    --   73.53 125.00  60.00  120
 12  ω      0.00  42.00   0.50    0.14    --   73.53 -38.00   0.00   84
 13  ω      1.00  26.00   0.50    0.14    --   73.53 -38.00-150.00   50
 14  ω     35.00  69.00   0.50    0.14    --   73.53 -38.00-150.00   68
 15  ω      1.00  88.00   0.50    0.14    --   73.53 -57.00-180.00  174
 16  ω     30.00  56.00   0.50    0.14    --   73.53 -90.00-167.00   52
 17  ω     40.00 111.00   0.50    0.14    --   73.53-125.00-150.00  142
 18  ω     30.00 101.00   0.50    0.14    --   73.53-125.00  60.00  142
 19  ω    -34.00  22.00   0.50    0.05    --   -0.62 -90.00-167.00  112
 20  ω   -118.00 -82.00   0.50    0.14    --  -74.78 -90.00-167.00   72
 21  ω   -143.00 -92.00   0.50    0.14    --  -74.78 -99.00 -60.00  102
 22  ω   -126.00-100.00   0.50    0.14    --  -74.78-125.00 150.00   52
 23  ω   -101.00 -54.00   0.50    0.14    --  -74.78  90.00 -53.00   94
 24  ω   -110.00 -64.00   0.50    0.14    --  -74.78 125.00 -60.00   92
 25  ω    -61.00 -20.00   0.50    0.14    --  -74.78 125.00 -60.00   82
 26  ω    -37.00 -11.00   0.50    0.14    --  -74.78  90.00 -53.00   52
 27  ω    -19.00  36.00   0.50    0.05    --   -0.62  90.00 -53.00  110
 28  ω   -109.00 -23.00   0.50    0.14    --  -74.78 125.00  90.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1264062000
_diffrn_orient_matrix_UB_12      0.0180265000
_diffrn_orient_matrix_UB_13      0.0822924000
_diffrn_orient_matrix_UB_21      -0.0128241000
_diffrn_orient_matrix_UB_22      0.0482021000
_diffrn_orient_matrix_UB_23      -0.0705781000
_diffrn_orient_matrix_UB_31      -0.0707951000
_diffrn_orient_matrix_UB_32      0.0234557000
_diffrn_orient_matrix_UB_33      0.0812891000
_diffrn_oxdiff_digest_frames     
;
019a39a89ad1970f970c5d2ed95847cb220276648c7
;
_diffrn_oxdiff_digest_hkl        
;
010a95a3c3cd620dff5525a2054f858efbf632
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4026
_reflns_number_total             5141
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.106
_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)+(0.0562P)²+0.3218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1295
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C20(H20), C23(H23), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C19(H19A,H19B), C21(H21A,H21B), C22(H22A,H22B), C24(H24A,
 H24B), C26(H26A,H26B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.20522(15) 0.33652(6) 0.06300(14) 0.0560(3) Uani 1 1 d . . . . .
H1 H 0.1649 0.3416 0.1344 0.067 Uiso 1 1 calc R . . . .
O1 O 0.29463(11) 0.44596(4) 0.48622(10) 0.0570(3) Uani 1 1 d . . . . .
C2 C 0.19838(18) 0.28383(6) 0.00207(16) 0.0658(4) Uani 1 1 d . . . . .
H2 H 0.1548 0.2539 0.0342 0.079 Uiso 1 1 calc R . . . .
O2 O 0.20116(12) 0.36365(4) 0.39931(12) 0.0678(3) Uani 1 1 d . . . . .
C3 C 0.25475(18) 0.27552(6) -0.10422(17) 0.0656(4) Uani 1 1 d . . . . .
H3 H 0.2502 0.2401 -0.1440 0.079 Uiso 1 1 calc R . . . .
C4 C 0.31825(17) 0.31982(7) -0.15209(17) 0.0640(4) Uani 1 1 d . . . . .
H4 H 0.3556 0.3146 -0.2254 0.077 Uiso 1 1 calc R . . . .
C5 C 0.32660(15) 0.37213(6) -0.09140(14) 0.0540(3) Uani 1 1 d . . . . .
H5 H 0.3700 0.4018 -0.1246 0.065 Uiso 1 1 calc R . . . .
C6 C 0.27173(13) 0.38153(5) 0.01801(12) 0.0446(3) Uani 1 1 d . . . . .
C7 C 0.28630(13) 0.43842(5) 0.08213(12) 0.0444(3) Uani 1 1 d . . . . .
C8 C 0.23919(14) 0.48760(5) -0.01085(12) 0.0454(3) Uani 1 1 d . . . . .
C009 C 0.28826(14) 0.40079(5) 0.40720(13) 0.0468(3) Uani 1 1 d . . . . .
C9 C 0.10594(15) 0.48667(6) -0.10841(14) 0.0569(3) Uani 1 1 d . . . . .
H9 H 0.0487 0.4544 -0.1193 0.068 Uiso 1 1 calc R . . . .
C10 C 0.05692(18) 0.53300(8) -0.18963(16) 0.0696(4) Uani 1 1 d . . . . .
H10 H -0.0335 0.5319 -0.2537 0.083 Uiso 1 1 calc R . . . .
C11 C 0.1410(2) 0.58081(7) -0.17645(17) 0.0729(5) Uani 1 1 d . . . . .
H11 H 0.1074 0.6121 -0.2309 0.088 Uiso 1 1 calc R . . . .
C12 C 0.2748(2) 0.58208(7) -0.08232(18) 0.0733(5) Uani 1 1 d . . . . .
H12 H 0.3329 0.6140 -0.0740 0.088 Uiso 1 1 calc R . . . .
C13 C 0.32337(17) 0.53577(6) 0.00030(15) 0.0595(4) Uani 1 1 d . . . . .
H13 H 0.4139 0.5371 0.0642 0.071 Uiso 1 1 calc R . . . .
C14 C 0.33882(14) 0.44757(5) 0.21487(12) 0.0468(3) Uani 1 1 d . . . . .
H14 H 0.3403 0.4849 0.2429 0.056 Uiso 1 1 calc R . . . .
C15 C 0.39615(13) 0.40448(5) 0.32495(12) 0.0451(3) Uani 1 1 d . . . . .
H15 H 0.3997 0.3678 0.2822 0.054 Uiso 1 1 calc R . . . .
C16 C 0.19594(19) 0.44705(8) 0.56862(18) 0.0727(4) Uani 1 1 d . . . . .
H16A H 0.0981 0.4504 0.5116 0.109 Uiso 1 1 calc GR . . . .
H16B H 0.2183 0.4787 0.6292 0.109 Uiso 1 1 calc GR . . . .
H16C H 0.2056 0.4128 0.6201 0.109 Uiso 1 1 calc GR . . . .
C17 C 0.55100(13) 0.42047(5) 0.40704(13) 0.0459(3) Uani 1 1 d . . . . .
H17A H 0.6054 0.4298 0.3435 0.055 Uiso 1 1 calc R . . . .
H17B H 0.5450 0.4545 0.4574 0.055 Uiso 1 1 calc R . . . .
C18 C 0.63942(13) 0.37691(5) 0.50720(12) 0.0429(3) Uani 1 1 d . . . . .
C19 C 0.65536(19) 0.32180(6) 0.43626(14) 0.0640(4) Uani 1 1 d . . . . .
H19A H 0.6964 0.3295 0.3620 0.077 Uiso 1 1 calc R . . . .
H19B H 0.5604 0.3049 0.3990 0.077 Uiso 1 1 calc R . . . .
C20 C 0.7539(2) 0.28054(7) 0.53552(17) 0.0803(5) Uani 1 1 d . . . . .
H20 H 0.7626 0.2453 0.4885 0.096 Uiso 1 1 calc R . . . .
C21 C 0.6856(2) 0.26853(9) 0.6505(2) 0.0959(7) Uani 1 1 d . . . . .
H21A H 0.5899 0.2521 0.6139 0.115 Uiso 1 1 calc R . . . .
H21B H 0.7452 0.2418 0.7135 0.115 Uiso 1 1 calc R . . . .
C22 C 0.90316(19) 0.30627(8) 0.59410(17) 0.0759(5) Uani 1 1 d . . . . .
H22A H 0.9653 0.2799 0.6564 0.091 Uiso 1 1 calc R . . . .
H22B H 0.9471 0.3142 0.5219 0.091 Uiso 1 1 calc R . . . .
C23 C 0.88900(15) 0.35995(7) 0.66737(15) 0.0639(4) Uani 1 1 d . . . . .
H23 H 0.9855 0.3767 0.7044 0.077 Uiso 1 1 calc R . . . .
C24 C 0.82321(17) 0.34838(9) 0.78110(15) 0.0733(5) Uani 1 1 d . . . . .
H24A H 0.8165 0.3832 0.8286 0.088 Uiso 1 1 calc R . . . .
H24B H 0.8842 0.3223 0.8450 0.088 Uiso 1 1 calc R . . . .
C25 C 0.67339(17) 0.32335(9) 0.72400(16) 0.0758(5) Uani 1 1 d . . . . .
H25 H 0.6306 0.3155 0.7981 0.091 Uiso 1 1 calc R . . . .
C26 C 0.79217(15) 0.40147(6) 0.56787(15) 0.0583(3) Uani 1 1 d . . . . .
H26A H 0.8357 0.4098 0.4956 0.070 Uiso 1 1 calc R . . . .
H26B H 0.7850 0.4364 0.6145 0.070 Uiso 1 1 calc R . . . .
C27 C 0.57586(15) 0.36438(8) 0.62420(14) 0.0626(4) Uani 1 1 d . . . . .
H27A H 0.4797 0.3482 0.5893 0.075 Uiso 1 1 calc R . . . .
H27B H 0.5666 0.3992 0.6705 0.075 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
C1 H1 0.9300 . ?
C1 C2 1.391(2) . ?
C1 C6 1.3881(18) . ?
O1 C009 1.3357(16) . ?
O1 C16 1.4380(17) . ?
C2 H2 0.9300 . ?
C2 C3 1.364(2) . ?
O2 C009 1.2007(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.3886(18) . ?
C6 C7 1.4909(17) . ?
C7 C8 1.4954(16) . ?
C7 C14 1.3341(17) . ?
C8 C9 1.3853(19) . ?
C8 C13 1.3846(19) . ?
C009 C15 1.5127(18) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(2) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.5096(16) . ?
C15 H15 0.9800 . ?
C15 C17 1.5352(17) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.5351(17) . ?
C18 C19 1.5252(18) . ?
C18 C26 1.5363(18) . ?
C18 C27 1.5242(17) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.533(2) . ?
C20 H20 0.9800 . ?
C20 C21 1.532(3) . ?
C20 C22 1.516(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C25 1.525(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.505(2) . ?
C23 H23 0.9800 . ?
C23 C24 1.503(2) . ?
C23 C26 1.531(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.512(2) . ?
C25 H25 0.9800 . ?
C25 C27 1.528(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?

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 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C6 C1 C2 120.52(14) . . ?
C009 O1 C16 116.66(12) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.81(14) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.55(14) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.99(15) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.61(13) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 117.50(12) . . ?
C1 C6 C7 122.86(12) . . ?
C5 C6 C7 119.64(11) . . ?
C6 C7 C8 116.64(10) . . ?
C14 C7 C6 124.18(11) . . ?
C14 C7 C8 119.18(11) . . ?
C9 C8 C7 120.15(12) . . ?
C13 C8 C7 121.74(12) . . ?
C13 C8 C9 118.07(12) . . ?
O1 C009 C15 111.91(11) . . ?
O2 C009 O1 122.75(13) . . ?
O2 C009 C15 125.24(12) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.91(14) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.39(15) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.54(14) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.08(16) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 120.99(15) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C7 C14 H14 116.2 . . ?
C7 C14 C15 127.68(11) . . ?
C15 C14 H14 116.2 . . ?
C009 C15 H15 108.4 . . ?
C009 C15 C17 114.49(10) . . ?
C14 C15 C009 107.28(10) . . ?
C14 C15 H15 108.4 . . ?
C14 C15 C17 109.72(10) . . ?
C17 C15 H15 108.4 . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 107.8 . . ?
C15 C17 H17B 107.8 . . ?
H17A C17 H17B 107.1 . . ?
C18 C17 C15 117.99(10) . . ?
C18 C17 H17A 107.8 . . ?
C18 C17 H17B 107.8 . . ?
C17 C18 C26 107.53(10) . . ?
C19 C18 C17 111.46(10) . . ?
C19 C18 C26 107.86(11) . . ?
C27 C18 C17 113.17(10) . . ?
C27 C18 C19 109.12(12) . . ?
C27 C18 C26 107.49(11) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 C20 110.72(11) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C19 C20 H20 109.7 . . ?
C21 C20 C19 108.41(15) . . ?
C21 C20 H20 109.7 . . ?
C22 C20 C19 110.12(15) . . ?
C22 C20 H20 109.7 . . ?
C22 C20 C21 109.21(14) . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C25 C21 C20 109.51(14) . . ?
C25 C21 H21A 109.8 . . ?
C25 C21 H21B 109.8 . . ?
C20 C22 H22A 109.8 . . ?
C20 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 C20 109.34(13) . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C22 C23 H23 109.2 . . ?
C22 C23 C26 109.38(12) . . ?
C24 C23 C22 110.65(15) . . ?
C24 C23 H23 109.2 . . ?
C24 C23 C26 109.24(12) . . ?
C26 C23 H23 109.2 . . ?
C23 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
C23 C24 C25 109.29(12) . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
C21 C25 H25 109.4 . . ?
C21 C25 C27 109.08(14) . . ?
C24 C25 C21 109.28(15) . . ?
C24 C25 H25 109.4 . . ?
C24 C25 C27 110.25(15) . . ?
C27 C25 H25 109.4 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
C23 C26 C18 110.95(12) . . ?
C23 C26 H26A 109.4 . . ?
C23 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C18 C27 C25 110.48(12) . . ?
C18 C27 H27A 109.6 . . ?
C18 C27 H27B 109.6 . . ?
C25 C27 H27A 109.6 . . ?
C25 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.463
_oxdiff_exptl_absorpt_empirical_full_min 0.644
