# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_9-12
_database_code_depnum_ccdc_archive 'CCDC 1896147'
_audit_update_record             
;
2019-02-08 deposited with the CCDC.	2019-05-30 downloaded from the CCDC.
;
_audit_creation_date             2018-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H24 O5'
_chemical_formula_sum            'C29 H24 O5'
_chemical_formula_weight         452.48
_chemical_melting_point          ?
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'

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

_cell_length_a                   10.1019(10)
_cell_length_b                   10.2418(11)
_cell_length_c                   11.6590(11)
_cell_angle_alpha                68.442(10)
_cell_angle_beta                 84.392(8)
_cell_angle_gamma                87.479(8)
_cell_volume                     1116.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2852
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.1500
_cell_measurement_theta_min      2.2740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7816
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.138
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00  17.00   1.00    1.50    --  -11.59 -57.00  60.00  102
  2  ω    -40.00  62.00   1.00    1.50    --  -11.59  57.00-150.00  102
  3  ω    -88.00  21.00   1.00    1.50    --  -11.59 -77.00 -60.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0427855000
_diffrn_orient_matrix_UB_12      -0.0330493000
_diffrn_orient_matrix_UB_13      0.0473977000
_diffrn_orient_matrix_UB_21      -0.0141351000
_diffrn_orient_matrix_UB_22      -0.0662564000
_diffrn_orient_matrix_UB_23      -0.0021329000
_diffrn_orient_matrix_UB_31      0.0542916000
_diffrn_orient_matrix_UB_32      0.0079500000
_diffrn_orient_matrix_UB_33      -0.0453982000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2960
_reflns_number_total             3939
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      1.029
_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)+(0.1125P)²+0.2770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.2026
_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:
 C19(H19), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C6(H6), C21(H21), C14(H14), C9(H9), C7(H7), C13(H13),
 C8(H8), C12(H12), C25(H25), C22(H22), C24(H24), C23(H23)
2.d Idealised Me refined as rotating group:
 C00U(H00A,H00B,H00C), C28(H28A,H28B,H28C)
;
_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
O1 O 0.34165(16) 0.48033(18) 0.41735(16) 0.0223(5) Uani 1 1 d . . . . .
O4 O 0.38668(18) 0.11281(19) 0.47943(18) 0.0277(5) Uani 1 1 d . . . . .
O5 O 0.52593(19) 0.22626(19) 0.54845(17) 0.0289(5) Uani 1 1 d . . . . .
O3 O 0.65286(19) 0.1942(2) 0.2752(2) 0.0331(5) Uani 1 1 d . . . . .
O2 O 0.71913(19) 0.3962(2) 0.2827(2) 0.0372(6) Uani 1 1 d . . . . .
C10 C 0.3410(3) 0.6411(3) 0.2156(3) 0.0236(6) Uani 1 1 d . . . . .
C19 C 0.2430(3) 0.3157(3) 0.2743(3) 0.0235(6) Uani 1 1 d . . . . .
H19 H 0.228746 0.240145 0.355507 0.028 Uiso 1 1 calc R . . . .
C3 C 0.0460(3) 0.4748(3) 0.2919(2) 0.0249(6) Uani 1 1 d . . . . .
H3 H -0.018135 0.428750 0.269101 0.030 Uiso 1 1 calc R . . . .
C15 C 0.4716(3) 0.5998(3) 0.2353(3) 0.0239(6) Uani 1 1 d . . . . .
C27 C 0.6331(3) 0.3147(3) 0.2944(2) 0.0246(6) Uani 1 1 d . . . . .
C16 C 0.4714(3) 0.4748(3) 0.3560(2) 0.0216(6) Uani 1 1 d . . . . .
H16 H 0.541020 0.484142 0.405384 0.026 Uiso 1 1 calc R . . . .
C26 C 0.4574(3) 0.2104(3) 0.4612(3) 0.0227(6) Uani 1 1 d . . . . .
C20 C 0.1779(3) 0.2663(3) 0.1851(2) 0.0230(6) Uani 1 1 d . . . . .
C1 C 0.2499(3) 0.5487(3) 0.3246(2) 0.0230(6) Uani 1 1 d . . . . .
C5 C 0.1387(3) 0.6296(3) 0.3652(2) 0.0223(6) Uani 1 1 d . . . . .
C2 C 0.1757(3) 0.4439(3) 0.2895(2) 0.0228(6) Uani 1 1 d . . . . .
C17 C 0.4864(3) 0.3326(3) 0.3358(2) 0.0219(6) Uani 1 1 d . . . . .
C18 C 0.3948(3) 0.3200(3) 0.2408(2) 0.0234(6) Uani 1 1 d . . . . .
H18A H 0.413348 0.398731 0.163659 0.028 Uiso 1 1 calc R . . . .
H18B H 0.420430 0.235371 0.225001 0.028 Uiso 1 1 calc R . . . .
C11 C 0.3089(3) 0.7515(3) 0.1092(3) 0.0272(7) Uani 1 1 d . . . . .
H11 H 0.220751 0.777223 0.095527 0.033 Uiso 1 1 calc R . . . .
C4 C 0.0187(3) 0.5917(3) 0.3355(2) 0.0242(6) Uani 1 1 d . . . . .
C6 C 0.1428(3) 0.7322(3) 0.4148(2) 0.0249(6) Uani 1 1 d . . . . .
H6 H 0.222706 0.756608 0.434608 0.030 Uiso 1 1 calc R . . . .
C21 C 0.1460(3) 0.3584(3) 0.0700(3) 0.0274(7) Uani 1 1 d . . . . .
H21 H 0.159430 0.454125 0.047620 0.033 Uiso 1 1 calc R . . . .
C14 C 0.5743(3) 0.6705(3) 0.1500(3) 0.0276(7) Uani 1 1 d . . . . .
H14 H 0.662300 0.643310 0.163071 0.033 Uiso 1 1 calc R . . . .
C9 C -0.0993(3) 0.6587(3) 0.3544(3) 0.0280(7) Uani 1 1 d . . . . .
H9 H -0.179437 0.634149 0.335047 0.034 Uiso 1 1 calc R . . . .
C7 C 0.0239(3) 0.7986(3) 0.4345(3) 0.0307(7) Uani 1 1 d . . . . .
H7 H 0.024473 0.867142 0.469189 0.037 Uiso 1 1 calc R . . . .
C13 C 0.5434(3) 0.7822(3) 0.0450(3) 0.0317(7) Uani 1 1 d . . . . .
H13 H 0.611332 0.831208 -0.012493 0.038 Uiso 1 1 calc R . . . .
C8 C -0.0944(3) 0.7641(3) 0.4032(3) 0.0289(7) Uani 1 1 d . . . . .
H8 H -0.172026 0.811641 0.414844 0.035 Uiso 1 1 calc R . . . .
C12 C 0.4111(3) 0.8217(3) 0.0247(3) 0.0323(7) Uani 1 1 d . . . . .
H12 H 0.391767 0.896337 -0.046564 0.039 Uiso 1 1 calc R . . . .
C25 C 0.1549(3) 0.1238(3) 0.2169(3) 0.0286(7) Uani 1 1 d . . . . .
H25 H 0.174667 0.060922 0.294275 0.034 Uiso 1 1 calc R . . . .
C00U C 0.5076(3) 0.1145(3) 0.6697(3) 0.0322(7) Uani 1 1 d . . . . .
H00A H 0.528667 0.025688 0.661804 0.048 Uiso 1 1 calc GR . . . .
H00B H 0.416741 0.114511 0.702785 0.048 Uiso 1 1 calc GR . . . .
H00C H 0.565163 0.129625 0.724321 0.048 Uiso 1 1 calc GR . . . .
C22 C 0.0943(3) 0.3089(3) -0.0122(3) 0.0338(7) Uani 1 1 d . . . . .
H22 H 0.073418 0.371542 -0.089279 0.041 Uiso 1 1 calc R . . . .
C24 C 0.1030(3) 0.0739(3) 0.1353(3) 0.0319(7) Uani 1 1 d . . . . .
H24 H 0.088102 -0.021587 0.157939 0.038 Uiso 1 1 calc R . . . .
C23 C 0.0737(3) 0.1665(3) 0.0203(3) 0.0349(8) Uani 1 1 d . . . . .
H23 H 0.040066 0.133328 -0.035233 0.042 Uiso 1 1 calc R . . . .
C28 C 0.7901(3) 0.1633(4) 0.2435(4) 0.0430(8) Uani 1 1 d . . . . .
H28A H 0.823161 0.235690 0.167992 0.065 Uiso 1 1 calc GR . . . .
H28B H 0.794913 0.074598 0.232806 0.065 Uiso 1 1 calc GR . . . .
H28C H 0.843037 0.159104 0.308883 0.065 Uiso 1 1 calc GR . . . .


_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
O1 C16 1.440(3) . ?
O1 C1 1.449(3) . ?
O4 C26 1.197(3) . ?
O5 C26 1.345(3) . ?
O5 C00U 1.456(3) . ?
O3 C27 1.336(3) . ?
O3 C28 1.451(3) . ?
O2 C27 1.194(3) . ?
C10 C15 1.383(4) . ?
C10 C1 1.524(4) . ?
C10 C11 1.392(4) . ?
C19 H19 0.9800 . ?
C19 C20 1.524(4) . ?
C19 C2 1.511(4) . ?
C19 C18 1.544(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.335(4) . ?
C3 C4 1.470(4) . ?
C15 C16 1.514(4) . ?
C15 C14 1.387(4) . ?
C27 C17 1.538(4) . ?
C16 H16 0.9800 . ?
C16 C17 1.558(4) . ?
C26 C17 1.547(4) . ?
C20 C21 1.387(4) . ?
C20 C25 1.392(4) . ?
C1 C5 1.508(4) . ?
C1 C2 1.528(4) . ?
C5 C4 1.401(4) . ?
C5 C6 1.376(4) . ?
C17 C18 1.554(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C11 H11 0.9300 . ?
C11 C12 1.378(4) . ?
C4 C9 1.388(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.395(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.386(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.398(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.396(4) . ?
C8 H8 0.9300 . ?
C12 H12 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.385(4) . ?
C00U H00A 0.9600 . ?
C00U H00B 0.9600 . ?
C00U H00C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.386(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.379(4) . ?
C23 H23 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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
C16 O1 C1 108.83(19) . . ?
C26 O5 C00U 114.8(2) . . ?
C27 O3 C28 115.3(2) . . ?
C15 C10 C1 109.2(2) . . ?
C15 C10 C11 121.3(3) . . ?
C11 C10 C1 129.5(2) . . ?
C20 C19 H19 105.5 . . ?
C20 C19 C18 108.2(2) . . ?
C2 C19 H19 105.5 . . ?
C2 C19 C20 113.0(2) . . ?
C2 C19 C18 118.1(2) . . ?
C18 C19 H19 105.5 . . ?
C2 C3 H3 124.7 . . ?
C2 C3 C4 110.5(2) . . ?
C4 C3 H3 124.7 . . ?
C10 C15 C16 107.9(2) . . ?
C10 C15 C14 120.3(3) . . ?
C14 C15 C16 131.9(2) . . ?
O3 C27 C17 111.1(2) . . ?
O2 C27 O3 124.1(3) . . ?
O2 C27 C17 124.8(2) . . ?
O1 C16 C15 103.9(2) . . ?
O1 C16 H16 110.6 . . ?
O1 C16 C17 108.50(19) . . ?
C15 C16 H16 110.6 . . ?
C15 C16 C17 112.5(2) . . ?
C17 C16 H16 110.6 . . ?
O4 C26 O5 123.7(2) . . ?
O4 C26 C17 125.7(2) . . ?
O5 C26 C17 110.6(2) . . ?
C21 C20 C19 122.0(2) . . ?
C21 C20 C25 118.5(2) . . ?
C25 C20 C19 119.4(2) . . ?
O1 C1 C10 102.80(19) . . ?
O1 C1 C5 114.6(2) . . ?
O1 C1 C2 112.4(2) . . ?
C10 C1 C2 111.2(2) . . ?
C5 C1 C10 113.2(2) . . ?
C5 C1 C2 103.0(2) . . ?
C4 C5 C1 108.2(2) . . ?
C6 C5 C1 130.4(2) . . ?
C6 C5 C4 121.2(3) . . ?
C19 C2 C1 122.4(2) . . ?
C3 C2 C19 127.8(2) . . ?
C3 C2 C1 109.3(2) . . ?
C27 C17 C16 108.0(2) . . ?
C27 C17 C26 105.6(2) . . ?
C27 C17 C18 110.4(2) . . ?
C26 C17 C16 109.4(2) . . ?
C26 C17 C18 109.3(2) . . ?
C18 C17 C16 113.8(2) . . ?
C19 C18 C17 118.2(2) . . ?
C19 C18 H18A 107.8 . . ?
C19 C18 H18B 107.8 . . ?
C17 C18 H18A 107.8 . . ?
C17 C18 H18B 107.8 . . ?
H18A C18 H18B 107.1 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.3(3) . . ?
C12 C11 H11 120.8 . . ?
C5 C4 C3 108.1(2) . . ?
C9 C4 C3 131.5(2) . . ?
C9 C4 C5 120.3(3) . . ?
C5 C6 H6 120.8 . . ?
C5 C6 C7 118.3(2) . . ?
C7 C6 H6 120.8 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C15 C14 H14 120.6 . . ?
C13 C14 C15 118.9(3) . . ?
C13 C14 H14 120.6 . . ?
C4 C9 H9 120.9 . . ?
C4 C9 C8 118.2(2) . . ?
C8 C9 H9 120.9 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.9(3) . . ?
C8 C7 H7 119.6 . . ?
C14 C13 H13 119.7 . . ?
C14 C13 C12 120.5(3) . . ?
C12 C13 H13 119.7 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.0(3) . . ?
C7 C8 H8 119.5 . . ?
C11 C12 C13 120.7(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C20 C25 H25 119.4 . . ?
C24 C25 C20 121.1(3) . . ?
C24 C25 H25 119.4 . . ?
O5 C00U H00A 109.5 . . ?
O5 C00U H00B 109.5 . . ?
O5 C00U H00C 109.5 . . ?
H00A C00U H00B 109.5 . . ?
H00A C00U H00C 109.5 . . ?
H00B C00U H00C 109.5 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 119.9 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_olex2_date_sample_data_collection 2018-09-12
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.037
_oxdiff_exptl_absorpt_empirical_full_min 0.403
####################################################################### 
# 
# 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_zft_2
_database_code_depnum_ccdc_archive 'CCDC 1896148'
_audit_update_record             
;
2019-02-08 deposited with the CCDC.	2019-05-30 downloaded from the CCDC.
;
_audit_creation_date             2018-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H23 Cl O5'
_chemical_formula_sum            'C25 H23 Cl O5'
_chemical_formula_weight         438.88
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'

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

_cell_length_a                   10.7102(14)
_cell_length_b                   11.1405(13)
_cell_length_c                   11.3689(13)
_cell_angle_alpha                69.694(11)
_cell_angle_beta                 76.371(11)
_cell_angle_gamma                62.034(13)
_cell_volume                     1119.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2995
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.9250
_cell_measurement_theta_min      4.1530
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.814
_exptl_absorpt_coefficient_mu    1.791
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7321
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.435
_diffrn_reflns_theta_min         4.162
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  49.00   1.00    1.00    --   40.23  38.00  60.00   33
  2  ω     83.00 163.00   1.00    1.00    --  108.20  45.00 -30.00   80
  3  ω    105.00 175.00   1.00    1.00    --  108.20 129.00   5.00   70
  4  ω     95.00 160.00   1.00    1.00    --  108.20 125.00 -30.00   65
  5  ω     87.00 162.00   1.00    1.00    --  108.20  30.00  30.00   75
  6  ω     85.00 177.00   1.00    1.00    --  108.20  61.00  60.00   92
  7  ω     83.00 110.00   1.00    1.00    --  108.20 -45.00  30.00   27
  8  ω     67.00 109.00   1.00    1.00    --  108.20 -95.00 -60.00   42
  9  ω     66.00 140.00   1.00    1.00    --  108.20 -77.00   0.00   74
 10  ω     52.00  84.00   1.00    1.00    --   40.23-125.00 -30.00   32
 11  ω     37.00 119.00   1.00    1.00    --  108.20-125.00-150.00   82
 12  ω     39.00 137.00   1.00    1.00    --  108.20 -61.00 -90.00   98
 13  ω     57.00 107.00   1.00    1.00    --  108.20  15.00-180.00   50
 14  ω     53.00  80.00   1.00    1.00    --  108.20 -45.00  30.00   27
 15  ω     51.00  80.00   1.00    1.00    --   40.23 -99.00 150.00   29
 16  ω    -29.00  63.00   1.00    1.00    --   40.23 -38.00-120.00   92
 17  ω    -67.00  33.00   1.00    1.00    --  -40.23  57.00-180.00  100
 18  ω   -114.00 -20.00   1.00    1.00    --  -40.23 -77.00  60.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0417767000
_diffrn_orient_matrix_UB_12      -0.1182854000
_diffrn_orient_matrix_UB_13      0.1237666000
_diffrn_orient_matrix_UB_21      0.0849376000
_diffrn_orient_matrix_UB_22      -0.1097543000
_diffrn_orient_matrix_UB_23      -0.0753656000
_diffrn_orient_matrix_UB_31      0.1333049000
_diffrn_orient_matrix_UB_32      0.0221457000
_diffrn_orient_matrix_UB_33      -0.0064219000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3577
_reflns_number_total             4371
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0971
_refine_ls_restrained_S_all      1.092
_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)+(0.1789P)²+2.2617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2885
_refine_ls_wR_factor_ref         0.3048
_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:
 C8(H8), C5(H5), C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C21(H21), C11(H11), C14(H14), C20(H20), C13(H13), C19(H19),
 C12(H12), C17(H17), C18(H18)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C23(H23A,H23B,H23C)
;
_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
Cl1 Cl 1.01655(11) 0.14488(12) 0.10943(10) 0.0354(4) Uani 1 1 d . . . . .
O1 O 0.6104(3) 0.4064(3) 0.3960(3) 0.0278(7) Uani 1 1 d . . . . .
O3 O 0.7265(3) 0.5770(3) 0.4526(3) 0.0335(7) Uani 1 1 d . . . . .
O5 O 0.8276(3) 0.3286(4) 0.6903(3) 0.0342(7) Uani 1 1 d . . . . .
O4 O 1.0289(3) 0.1776(4) 0.6114(3) 0.0371(8) Uani 1 1 d . . . . .
O2 O 0.9282(4) 0.4907(4) 0.3344(4) 0.0450(9) Uani 1 1 d . . . . .
C15 C 0.4630(5) 0.3565(5) 0.2307(4) 0.0294(9) Uani 1 1 d . . . . .
H15 H 0.407156 0.392977 0.297118 0.035 Uiso 1 1 calc R . . . .
C21 C 0.2446(4) 0.3852(5) 0.1666(4) 0.0299(9) Uani 1 1 d . . . . .
H21 H 0.202547 0.393509 0.246625 0.036 Uiso 1 1 calc R . . . .
C9 C 0.6703(5) 0.2078(5) 0.5655(4) 0.0293(9) Uani 1 1 d . . . . .
C8 C 0.6751(4) 0.3489(5) 0.5137(4) 0.0265(9) Uani 1 1 d . . . . .
H8 H 0.623172 0.409075 0.570686 0.032 Uiso 1 1 calc R . . . .
C7 C 0.8334(4) 0.3293(4) 0.4799(4) 0.0264(9) Uani 1 1 d . . . . .
C11 C 0.6615(4) 0.0424(5) 0.4781(4) 0.0318(9) Uani 1 1 d . . . . .
H11 H 0.659907 0.016148 0.409432 0.038 Uiso 1 1 calc R . . . .
C10 C 0.6661(4) 0.1683(5) 0.4625(4) 0.0286(9) Uani 1 1 d . . . . .
C24 C 0.9100(4) 0.2685(5) 0.5998(4) 0.0280(9) Uani 1 1 d . . . . .
C16 C 0.3857(5) 0.3675(5) 0.1346(4) 0.0292(9) Uani 1 1 d . . . . .
C22 C 0.8366(5) 0.4732(5) 0.4130(4) 0.0282(9) Uani 1 1 d . . . . .
C14 C 0.6715(5) 0.1197(5) 0.6866(4) 0.0346(10) Uani 1 1 d . . . . .
H14 H 0.676637 0.144457 0.754876 0.042 Uiso 1 1 calc R . . . .
C4 C 0.6712(4) 0.2869(5) 0.3461(4) 0.0278(9) Uani 1 1 d . . . . .
C20 C 0.1661(5) 0.3905(5) 0.0823(4) 0.0340(10) Uani 1 1 d . . . . .
H20 H 0.073462 0.400162 0.106757 0.041 Uiso 1 1 calc R . . . .
C5 C 0.8237(4) 0.2658(5) 0.2927(4) 0.0285(9) Uani 1 1 d . . . . .
H5 H 0.819349 0.355717 0.233814 0.034 Uiso 1 1 calc R . . . .
C6 C 0.9154(4) 0.2265(5) 0.3960(4) 0.0287(9) Uani 1 1 d . . . . .
H6A H 1.004012 0.233401 0.358791 0.034 Uiso 1 1 calc R . . . .
H6B H 0.937230 0.129988 0.446582 0.034 Uiso 1 1 calc R . . . .
C25 C 0.8937(5) 0.2738(5) 0.8073(4) 0.0377(11) Uani 1 1 d . . . . .
H25A H 0.976011 0.292136 0.792228 0.057 Uiso 1 1 calc GR . . . .
H25B H 0.921312 0.173753 0.838227 0.057 Uiso 1 1 calc GR . . . .
H25C H 0.827371 0.319414 0.868528 0.057 Uiso 1 1 calc GR . . . .
C3 C 0.6034(5) 0.3010(5) 0.2361(4) 0.0287(9) Uani 1 1 d . . . . .
C2 C 0.7238(5) 0.2346(6) 0.1449(4) 0.0358(10) Uani 1 1 d . . . . .
H2A H 0.730738 0.305855 0.068208 0.043 Uiso 1 1 calc R . . . .
H2B H 0.709933 0.164827 0.123531 0.043 Uiso 1 1 calc R . . . .
C1 C 0.8583(4) 0.1641(5) 0.2157(4) 0.0302(9) Uani 1 1 d . . . . .
H1 H 0.867811 0.071469 0.272222 0.036 Uiso 1 1 calc R . . . .
C13 C 0.6647(6) -0.0060(5) 0.7032(5) 0.0404(11) Uani 1 1 d . . . . .
H13 H 0.663844 -0.065875 0.784012 0.049 Uiso 1 1 calc R . . . .
C19 C 0.2252(5) 0.3816(5) -0.0377(5) 0.0380(11) Uani 1 1 d . . . . .
H19 H 0.173020 0.384325 -0.094227 0.046 Uiso 1 1 calc R . . . .
C12 C 0.6592(5) -0.0450(5) 0.6009(5) 0.0369(10) Uani 1 1 d . . . . .
H12 H 0.653914 -0.129812 0.614455 0.044 Uiso 1 1 calc R . . . .
C17 C 0.4429(5) 0.3617(6) 0.0111(4) 0.0365(10) Uani 1 1 d . . . . .
H17 H 0.535066 0.353359 -0.014625 0.044 Uiso 1 1 calc R . . . .
C23 C 0.7168(5) 0.7173(5) 0.3920(5) 0.0401(11) Uani 1 1 d . . . . .
H23A H 0.725608 0.734350 0.302350 0.060 Uiso 1 1 calc GR . . . .
H23B H 0.791655 0.726538 0.415545 0.060 Uiso 1 1 calc GR . . . .
H23C H 0.626708 0.784901 0.417707 0.060 Uiso 1 1 calc GR . . . .
C18 C 0.3625(6) 0.3685(6) -0.0733(5) 0.0410(11) Uani 1 1 d . . . . .
H18 H 0.401961 0.364217 -0.154730 0.049 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
Cl1 C1 1.804(4) . ?
O1 C8 1.451(5) . ?
O1 C4 1.434(5) . ?
O3 C22 1.328(5) . ?
O3 C23 1.436(6) . ?
O5 C24 1.335(5) . ?
O5 C25 1.455(5) . ?
O4 C24 1.200(5) . ?
O2 C22 1.201(6) . ?
C15 C16 1.461(6) . ?
C15 C3 1.339(6) . ?
C21 C16 1.402(6) . ?
C21 C20 1.386(6) . ?
C9 C8 1.497(6) . ?
C9 C10 1.403(6) . ?
C9 C14 1.385(7) . ?
C8 C7 1.572(6) . ?
C7 C24 1.535(6) . ?
C7 C22 1.531(6) . ?
C7 C6 1.553(5) . ?
C11 C10 1.374(7) . ?
C11 C12 1.400(7) . ?
C10 C4 1.523(6) . ?
C16 C17 1.404(6) . ?
C14 C13 1.381(7) . ?
C4 C5 1.537(6) . ?
C4 C3 1.517(6) . ?
C20 C19 1.379(7) . ?
C5 C6 1.523(6) . ?
C5 C1 1.525(6) . ?
C3 C2 1.514(6) . ?
C2 C1 1.545(6) . ?
C13 C12 1.397(7) . ?
C19 C18 1.382(7) . ?
C17 C18 1.395(7) . ?

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
C4 O1 C8 102.8(3) . . ?
C22 O3 C23 116.4(4) . . ?
C24 O5 C25 114.2(4) . . ?
C3 C15 C16 128.7(4) . . ?
C20 C21 C16 121.8(4) . . ?
C10 C9 C8 106.7(4) . . ?
C14 C9 C8 132.5(4) . . ?
C14 C9 C10 120.7(4) . . ?
O1 C8 C9 102.9(3) . . ?
O1 C8 C7 107.2(3) . . ?
C9 C8 C7 110.1(3) . . ?
C24 C7 C8 110.6(3) . . ?
C24 C7 C6 108.2(3) . . ?
C22 C7 C8 109.6(3) . . ?
C22 C7 C24 107.0(3) . . ?
C22 C7 C6 110.5(3) . . ?
C6 C7 C8 110.9(3) . . ?
C10 C11 C12 117.8(4) . . ?
C9 C10 C4 106.1(4) . . ?
C11 C10 C9 121.4(4) . . ?
C11 C10 C4 132.5(4) . . ?
O5 C24 C7 111.6(4) . . ?
O4 C24 O5 124.0(4) . . ?
O4 C24 C7 124.4(4) . . ?
C21 C16 C15 118.3(4) . . ?
C21 C16 C17 117.2(4) . . ?
C17 C16 C15 124.4(4) . . ?
O3 C22 C7 112.0(4) . . ?
O2 C22 O3 123.7(4) . . ?
O2 C22 C7 124.2(4) . . ?
C13 C14 C9 118.2(4) . . ?
O1 C4 C10 102.2(3) . . ?
O1 C4 C5 107.0(3) . . ?
O1 C4 C3 116.8(3) . . ?
C10 C4 C5 112.6(3) . . ?
C3 C4 C10 114.1(4) . . ?
C3 C4 C5 104.2(3) . . ?
C19 C20 C21 120.2(4) . . ?
C6 C5 C4 111.5(3) . . ?
C6 C5 C1 121.0(4) . . ?
C1 C5 C4 100.2(3) . . ?
C5 C6 C7 108.8(3) . . ?
C15 C3 C4 123.7(4) . . ?
C15 C3 C2 129.7(4) . . ?
C2 C3 C4 106.5(3) . . ?
C3 C2 C1 104.8(3) . . ?
C5 C1 Cl1 113.0(3) . . ?
C5 C1 C2 102.0(3) . . ?
C2 C1 Cl1 112.1(3) . . ?
C14 C13 C12 121.2(5) . . ?
C20 C19 C18 119.4(4) . . ?
C13 C12 C11 120.7(5) . . ?
C18 C17 C16 120.5(4) . . ?
C19 C18 C17 121.0(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 97.3 16.1 ?


_olex2_date_sample_data_collection 2018-12-19
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.867
_oxdiff_exptl_absorpt_empirical_full_min 0.553
####################################################################### 
# 
# 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_zjt-3
_database_code_depnum_ccdc_archive 'CCDC 1905661'
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2019-05-30 downloaded from the CCDC.
;
_audit_creation_date             2018-12-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H28 O6'
_chemical_formula_sum            'C31 H28 O6'
_chemical_formula_weight         496.53
_chemical_melting_point          ?
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'

_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                   10.6945(8)
_cell_length_b                   24.562(2)
_cell_length_c                   9.9544(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.892(7)
_cell_angle_gamma                90
_cell_volume                     2583.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2721
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.2190
_cell_measurement_theta_min      2.6460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11688
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.098
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  16.00   1.00    8.00    --  -11.59 -99.00-120.00   27
  2  ω    -24.00  83.00   1.00    8.00    --   11.74  19.00-180.00  107
  3  ω    -49.00  19.00   1.00    8.00    --   11.74 -77.00  30.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0150504000
_diffrn_orient_matrix_UB_12      0.0083764000
_diffrn_orient_matrix_UB_13      0.0687884000
_diffrn_orient_matrix_UB_21      -0.0554358000
_diffrn_orient_matrix_UB_22      -0.0129718000
_diffrn_orient_matrix_UB_23      0.0149651000
_diffrn_orient_matrix_UB_31      0.0346183000
_diffrn_orient_matrix_UB_32      -0.0244399000
_diffrn_orient_matrix_UB_33      0.0156788000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3259
_reflns_number_total             4545
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.056
_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)+(0.0508P)²+0.2999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1321
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C25(H25), C24(H24), C31(H31), C27(H27), C30(H30), C29(H29),
 C28(H28), C3(H3), C22(H22), C6(H6), C5(H5), C18(H18), C4(H4), C21(H21),
 C20(H20), C19(H19)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
O2 O 0.33425(13) 0.52577(6) 0.49465(16) 0.0193(4) Uani 1 1 d . . . . .
O1 O 0.51238(13) 0.53654(7) 0.65380(16) 0.0210(4) Uani 1 1 d . . . . .
H1 H 0.564649 0.524480 0.609358 0.032 Uiso 1 1 calc GR . . . .
O4 O -0.05160(13) 0.55224(7) 0.32356(18) 0.0257(4) Uani 1 1 d . . . . .
O3 O 0.00400(14) 0.64011(7) 0.34310(18) 0.0246(4) Uani 1 1 d . . . . .
O6 O 0.16005(16) 0.55173(7) 0.11304(17) 0.0297(5) Uani 1 1 d . . . . .
O5 O 0.18409(16) 0.48087(7) 0.25603(19) 0.0310(5) Uani 1 1 d . . . . .
C23 C 0.5756(2) 0.63400(10) 0.5020(2) 0.0194(6) Uani 1 1 d . . . . .
H23 H 0.597974 0.655959 0.433345 0.023 Uiso 1 1 calc R . . . .
C13 C 0.0323(2) 0.59336(10) 0.3369(2) 0.0178(6) Uani 1 1 d . . . . .
C25 C 0.74190(19) 0.67793(10) 0.6635(3) 0.0199(6) Uani 1 1 d . . . . .
H25 H 0.750778 0.702868 0.595346 0.024 Uiso 1 1 calc R . . . .
C26 C 0.82252(19) 0.68514(10) 0.7949(2) 0.0178(6) Uani 1 1 d . . . . .
C24 C 0.65645(19) 0.63832(10) 0.6336(2) 0.0191(6) Uani 1 1 d . . . . .
H24 H 0.648156 0.612380 0.699742 0.023 Uiso 1 1 calc R . . . .
C9 C 0.4729(2) 0.60243(9) 0.4666(2) 0.0173(6) Uani 1 1 d . . . . .
C11 C 0.25490(19) 0.62010(10) 0.3253(3) 0.0182(5) Uani 1 1 d . . . . .
H11A H 0.251546 0.646402 0.397332 0.022 Uiso 1 1 calc R . . . .
H11B H 0.222783 0.637770 0.239735 0.022 Uiso 1 1 calc R . . . .
C15 C 0.17182(19) 0.52852(10) 0.2362(3) 0.0196(6) Uani 1 1 d . . . . .
C31 C 0.8539(2) 0.64194(10) 0.8829(2) 0.0198(6) Uani 1 1 d . . . . .
H31 H 0.822830 0.607409 0.858322 0.024 Uiso 1 1 calc R . . . .
C17 C 0.4533(2) 0.63950(10) 0.2263(2) 0.0205(6) Uani 1 1 d . . . . .
C7 C 0.20579(19) 0.54442(10) 0.4852(2) 0.0179(6) Uani 1 1 d . . . . .
H7 H 0.149188 0.513830 0.495409 0.022 Uiso 1 1 calc R . . . .
C8 C 0.41996(19) 0.56540(10) 0.5685(2) 0.0169(6) Uani 1 1 d . . . . .
C27 C 0.8712(2) 0.73647(11) 0.8343(3) 0.0225(6) Uani 1 1 d . . . . .
H27 H 0.851504 0.766122 0.776799 0.027 Uiso 1 1 calc R . . . .
C12 C 0.16763(19) 0.57196(9) 0.3458(2) 0.0166(5) Uani 1 1 d . . . . .
C1 C 0.2100(2) 0.58301(10) 0.6026(2) 0.0197(6) Uani 1 1 d . . . . .
C30 C 0.9304(2) 0.64912(10) 1.0063(3) 0.0207(6) Uani 1 1 d . . . . .
H30 H 0.950157 0.619588 1.064139 0.025 Uiso 1 1 calc R . . . .
C2 C 0.3351(2) 0.59566(10) 0.6503(2) 0.0179(6) Uani 1 1 d . . . . .
C29 C 0.9778(2) 0.70001(10) 1.0442(3) 0.0244(6) Uani 1 1 d . . . . .
H29 H 1.029202 0.704901 1.127564 0.029 Uiso 1 1 calc R . . . .
C28 C 0.9485(2) 0.74363(10) 0.9577(3) 0.0237(6) Uani 1 1 d . . . . .
H28 H 0.980819 0.777949 0.982579 0.028 Uiso 1 1 calc R . . . .
C3 C 0.3675(2) 0.63233(10) 0.7546(3) 0.0227(6) Uani 1 1 d . . . . .
H3 H 0.451801 0.640805 0.785240 0.027 Uiso 1 1 calc R . . . .
C10 C 0.39507(19) 0.60394(10) 0.3244(2) 0.0185(6) Uani 1 1 d . . . . .
H10 H 0.394248 0.566733 0.288730 0.022 Uiso 1 1 calc R . . . .
C22 C 0.5291(2) 0.61509(12) 0.1409(2) 0.0266(6) Uani 1 1 d . . . . .
H22 H 0.542336 0.577668 0.145458 0.032 Uiso 1 1 calc R . . . .
C6 C 0.1140(2) 0.60742(11) 0.6609(3) 0.0243(6) Uani 1 1 d . . . . .
H6 H 0.029673 0.598988 0.630224 0.029 Uiso 1 1 calc R . . . .
C5 C 0.1459(2) 0.64429(11) 0.7649(3) 0.0277(6) Uani 1 1 d . . . . .
H5 H 0.082357 0.661336 0.803416 0.033 Uiso 1 1 calc R . . . .
C18 C 0.4344(2) 0.69517(11) 0.2165(3) 0.0270(6) Uani 1 1 d . . . . .
H18 H 0.384488 0.712203 0.272605 0.032 Uiso 1 1 calc R . . . .
C4 C 0.2716(2) 0.65629(11) 0.8129(3) 0.0289(7) Uani 1 1 d . . . . .
H4 H 0.291638 0.680597 0.884592 0.035 Uiso 1 1 calc R . . . .
C21 C 0.5848(2) 0.64571(14) 0.0501(3) 0.0349(7) Uani 1 1 d . . . . .
H21 H 0.635917 0.628960 -0.005244 0.042 Uiso 1 1 calc R . . . .
C14 C -0.1828(2) 0.56938(11) 0.3150(3) 0.0331(7) Uani 1 1 d . . . . .
H14A H -0.201390 0.596475 0.245291 0.050 Uiso 1 1 calc GR . . . .
H14B H -0.196063 0.584405 0.400716 0.050 Uiso 1 1 calc GR . . . .
H14C H -0.237422 0.538574 0.293419 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.5646(2) 0.70103(14) 0.0413(3) 0.0398(8) Uani 1 1 d . . . . .
H20 H 0.601761 0.721636 -0.020240 0.048 Uiso 1 1 calc R . . . .
C19 C 0.4890(2) 0.72594(13) 0.1240(3) 0.0362(7) Uani 1 1 d . . . . .
H19 H 0.474789 0.763274 0.117645 0.043 Uiso 1 1 calc R . . . .
C16 C 0.1743(3) 0.51549(13) 0.0024(3) 0.0471(8) Uani 1 1 d . . . . .
H16A H 0.161131 0.535365 -0.081659 0.071 Uiso 1 1 calc GR . . . .
H16B H 0.113117 0.486695 -0.001413 0.071 Uiso 1 1 calc GR . . . .
H16C H 0.257965 0.500300 0.016589 0.071 Uiso 1 1 calc GR . . . .


_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
O2 C7 1.437(3) . ?
O2 C8 1.456(3) . ?
O1 H1 0.8200 . ?
O1 C8 1.393(3) . ?
O4 C13 1.343(3) . ?
O4 C14 1.454(3) . ?
O3 C13 1.191(3) . ?
O6 C15 1.340(3) . ?
O6 C16 1.442(3) . ?
O5 C15 1.191(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.458(3) . ?
C23 C9 1.346(3) . ?
C13 C12 1.530(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.461(3) . ?
C25 C24 1.336(3) . ?
C26 C31 1.384(3) . ?
C26 C27 1.397(3) . ?
C24 H24 0.9300 . ?
C9 C8 1.534(3) . ?
C9 C10 1.528(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.540(3) . ?
C11 C10 1.552(3) . ?
C15 C12 1.532(3) . ?
C31 H31 0.9300 . ?
C31 C30 1.377(3) . ?
C17 C10 1.514(3) . ?
C17 C22 1.397(3) . ?
C17 C18 1.383(3) . ?
C7 H7 0.9800 . ?
C7 C12 1.540(3) . ?
C7 C1 1.500(3) . ?
C8 C2 1.506(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(3) . ?
C1 C2 1.383(3) . ?
C1 C6 1.391(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.379(3) . ?
C2 C3 1.378(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.380(3) . ?
C28 H28 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.384(3) . ?
C10 H10 0.9800 . ?
C22 H22 0.9300 . ?
C22 C21 1.380(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.378(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.387(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(4) . ?
C4 H4 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.377(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C19 1.382(4) . ?
C19 H19 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
C7 O2 C8 109.93(16) . . ?
C8 O1 H1 109.5 . . ?
C13 O4 C14 114.28(19) . . ?
C15 O6 C16 115.5(2) . . ?
C24 C23 H23 115.7 . . ?
C9 C23 H23 115.7 . . ?
C9 C23 C24 128.6(2) . . ?
O4 C13 C12 111.0(2) . . ?
O3 C13 O4 124.0(2) . . ?
O3 C13 C12 125.0(2) . . ?
C26 C25 H25 117.4 . . ?
C24 C25 H25 117.4 . . ?
C24 C25 C26 125.2(2) . . ?
C31 C26 C25 121.7(2) . . ?
C31 C26 C27 118.1(2) . . ?
C27 C26 C25 120.2(2) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 C23 122.9(2) . . ?
C25 C24 H24 118.6 . . ?
C23 C9 C8 122.6(2) . . ?
C23 C9 C10 122.3(2) . . ?
C10 C9 C8 115.00(19) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C12 C11 C10 114.22(19) . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
O6 C15 C12 110.3(2) . . ?
O5 C15 O6 124.2(2) . . ?
O5 C15 C12 125.5(2) . . ?
C26 C31 H31 119.4 . . ?
C30 C31 C26 121.3(2) . . ?
C30 C31 H31 119.4 . . ?
C22 C17 C10 118.7(2) . . ?
C18 C17 C10 123.1(2) . . ?
C18 C17 C22 118.2(2) . . ?
O2 C7 H7 110.4 . . ?
O2 C7 C12 108.45(18) . . ?
O2 C7 C1 103.70(17) . . ?
C12 C7 H7 110.4 . . ?
C1 C7 H7 110.4 . . ?
C1 C7 C12 113.33(19) . . ?
O2 C8 C9 109.32(18) . . ?
O2 C8 C2 102.58(16) . . ?
O1 C8 O2 107.43(17) . . ?
O1 C8 C9 113.88(17) . . ?
O1 C8 C2 110.56(19) . . ?
C2 C8 C9 112.33(19) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(2) . . ?
C28 C27 H27 119.7 . . ?
C13 C12 C11 108.42(18) . . ?
C13 C12 C15 109.24(18) . . ?
C13 C12 C7 108.66(19) . . ?
C11 C12 C7 112.04(18) . . ?
C15 C12 C11 110.79(19) . . ?
C15 C12 C7 107.63(19) . . ?
C2 C1 C7 108.7(2) . . ?
C2 C1 C6 119.8(2) . . ?
C6 C1 C7 131.5(2) . . ?
C31 C30 H30 119.9 . . ?
C31 C30 C29 120.1(2) . . ?
C29 C30 H30 119.9 . . ?
C1 C2 C8 109.6(2) . . ?
C3 C2 C8 128.90(19) . . ?
C3 C2 C1 121.5(2) . . ?
C30 C29 H29 120.2 . . ?
C30 C29 C28 119.7(2) . . ?
C28 C29 H29 120.2 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.5(2) . . ?
C4 C3 H3 120.7 . . ?
C9 C10 C11 112.93(19) . . ?
C9 C10 H10 106.6 . . ?
C11 C10 H10 106.6 . . ?
C17 C10 C9 113.09(18) . . ?
C17 C10 C11 110.48(19) . . ?
C17 C10 H10 106.6 . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C1 C6 H6 120.5 . . ?
C5 C6 C1 118.9(2) . . ?
C5 C6 H6 120.5 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 H18 119.5 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
O4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.0 . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.453
_oxdiff_exptl_absorpt_empirical_full_min 0.543
