# 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_6729-HoriS-deO3
_database_code_depnum_ccdc_archive 'CCDC 1873272'
_audit_update_record             
;
2018-10-15 deposited with the CCDC.
2019-01-31 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H20 O5'
_chemical_formula_moiety         'C26 H20 O5'
_chemical_formula_weight         412.44
_chemical_melting_point          474

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.7487(10)
_cell_length_b                   7.427(5)
_cell_length_c                   17.812(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.731(8)
_cell_angle_gamma                90.0000
_cell_volume                     2069.0(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5871
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      31.20
_cell_measurement_temperature    110
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864.00
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  0.991

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      110
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            32142
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.036
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4746
_reflns_number_gt                4236
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0994
_refine_ls_wR_factor_ref         0.2221
_refine_ls_wR_factor_gt          0.2134
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4746
_refine_ls_number_parameters     280
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0826P)²+2.2072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.67826(15) 0.9329(3) 0.62670(12) 0.0222(5) Uani 1 4 d . . .
O2 O 0.82399(15) 0.7931(3) 0.75706(12) 0.0256(5) Uani 1 4 d . . .
O3 O 0.89108(15) 0.4031(3) 0.68456(12) 0.0267(6) Uani 1 4 d . . .
O4 O 0.87304(14) 0.8164(3) 0.64382(12) 0.0225(5) Uani 1 4 d . . .
O5 O 0.92749(13) 0.4388(3) 0.56675(12) 0.0218(5) Uani 1 4 d . . .
C1 C 0.6863(2) 0.7804(4) 0.60311(16) 0.0171(6) Uani 1 4 d . . .
C2 C 0.74847(19) 0.6441(4) 0.64525(16) 0.0152(6) Uani 1 4 d . . .
C3 C 0.78771(18) 0.5216(4) 0.58938(16) 0.0144(6) Uani 1 4 d . . .
C4 C 0.74649(19) 0.4793(4) 0.52121(16) 0.0164(6) Uani 1 4 d . . .
C5 C 0.66224(19) 0.5620(4) 0.49544(16) 0.0167(6) Uani 1 4 d . . .
C6 C 0.6098(2) 0.5003(4) 0.43174(17) 0.0189(6) Uani 1 4 d . . .
C7 C 0.5315(2) 0.5799(5) 0.40950(17) 0.0206(7) Uani 1 4 d . . .
C8 C 0.5023(2) 0.7246(4) 0.44973(17) 0.0201(7) Uani 1 4 d . . .
C9 C 0.5542(2) 0.7896(4) 0.51224(17) 0.0195(7) Uani 1 4 d . . .
C10 C 0.6327(2) 0.7095(4) 0.53560(16) 0.0173(6) Uani 1 4 d . . .
C11 C 0.8187(2) 0.7578(4) 0.69083(17) 0.0181(6) Uani 1 4 d . . .
C12 C 0.9450(2) 0.9196(5) 0.6787(2) 0.0336(9) Uani 1 4 d . . .
C13 C 0.87269(19) 0.4459(4) 0.61901(17) 0.0172(6) Uani 1 4 d . . .
C14 C 1.0114(2) 0.3669(6) 0.5917(2) 0.0356(9) Uani 1 4 d . . .
C15 C 0.77789(19) 0.3373(4) 0.47160(17) 0.0179(6) Uani 1 4 d . . .
C16 C 0.7875(2) 0.1599(4) 0.49790(19) 0.0243(7) Uani 1 4 d . . .
C17 C 0.8139(3) 0.0255(5) 0.4514(2) 0.0351(9) Uani 1 4 d . . .
C18 C 0.8316(2) 0.0672(6) 0.3788(2) 0.0356(10) Uani 1 4 d . . .
C19 C 0.8233(2) 0.2420(6) 0.35291(19) 0.0302(8) Uani 1 4 d . . .
C20 C 0.7960(2) 0.3771(5) 0.39871(17) 0.0236(7) Uani 1 4 d . . .
C21 C 0.69306(19) 0.5394(4) 0.69717(16) 0.0161(6) Uani 1 4 d . . .
C22 C 0.6494(2) 0.6348(5) 0.74848(17) 0.0200(7) Uani 1 4 d . . .
C23 C 0.5957(2) 0.5464(5) 0.79301(17) 0.0245(7) Uani 1 4 d . . .
C24 C 0.5843(2) 0.3610(5) 0.78614(17) 0.0221(7) Uani 1 4 d . . .
C25 C 0.6279(2) 0.2641(4) 0.73575(17) 0.0187(6) Uani 1 4 d . . .
C26 C 0.68205(18) 0.3539(4) 0.69160(16) 0.0150(6) Uani 1 4 d . . .
H1 H 0.62828 0.4024 0.40339 0.0227 Uiso 1 4 calc R . .
H2 H 0.4969 0.5355 0.36617 0.0247 Uiso 1 4 calc R . .
H3 H 0.44809 0.77737 0.43454 0.0242 Uiso 1 4 calc R . .
H4 H 0.53582 0.88973 0.53936 0.0234 Uiso 1 4 calc R . .
H5C H 0.92415 1.02648 0.70315 0.0404 Uiso 1 4 calc R . .
H6B H 0.98081 0.95689 0.64006 0.0404 Uiso 1 4 calc R . .
H7A H 0.97883 0.84534 0.71671 0.0404 Uiso 1 4 calc R . .
H8C H 1.03912 0.44111 0.63298 0.0427 Uiso 1 4 calc R . .
H9B H 1.04609 0.36786 0.54943 0.0427 Uiso 1 4 calc R . .
H10A H 1.0059 0.24309 0.60945 0.0427 Uiso 1 4 calc R . .
H11 H 0.77587 0.13119 0.54766 0.0292 Uiso 1 4 calc R . .
H12 H 0.81991 -0.09483 0.46928 0.0421 Uiso 1 4 calc R . .
H13 H 0.84933 -0.02467 0.34697 0.0427 Uiso 1 4 calc R . .
H14 H 0.8362 0.27048 0.3035 0.0363 Uiso 1 4 calc R . .
H15 H 0.78979 0.49694 0.38019 0.0283 Uiso 1 4 calc R . .
H16 H 0.6565 0.76152 0.75295 0.0240 Uiso 1 4 calc R . .
H17 H 0.56686 0.61228 0.82806 0.0294 Uiso 1 4 calc R . .
H18 H 0.54685 0.30058 0.81582 0.0265 Uiso 1 4 calc R . .
H19 H 0.62081 0.1373 0.73144 0.0224 Uiso 1 4 calc R . .
H20 H 0.71176 0.28742 0.65731 0.0180 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C1 1.220(4) yes . .
O2 C11 1.202(4) yes . .
O3 C13 1.212(4) yes . .
O4 C11 1.338(4) yes . .
O4 C12 1.447(4) yes . .
O5 C13 1.343(4) yes . .
O5 C14 1.446(4) yes . .
C1 C2 1.541(4) yes . .
C1 C10 1.482(4) yes . .
C2 C3 1.531(4) yes . .
C2 C11 1.544(4) yes . .
C2 C21 1.552(4) yes . .
C3 C4 1.345(4) yes . .
C3 C13 1.490(4) yes . .
C4 C5 1.485(4) yes . .
C4 C15 1.496(4) yes . .
C5 C6 1.400(4) yes . .
C5 C10 1.417(4) yes . .
C6 C7 1.383(4) yes . .
C7 C8 1.399(5) yes . .
C8 C9 1.388(4) yes . .
C9 C10 1.392(4) yes . .
C15 C16 1.401(5) yes . .
C15 C20 1.393(5) yes . .
C16 C17 1.392(5) yes . .
C17 C18 1.389(6) yes . .
C18 C19 1.379(6) yes . .
C19 C20 1.392(5) yes . .
C21 C22 1.399(5) yes . .
C21 C26 1.391(4) yes . .
C22 C23 1.390(5) yes . .
C23 C24 1.392(5) yes . .
C24 C25 1.392(5) yes . .
C25 C26 1.395(4) yes . .
C6 H1 0.950 no . .
C7 H2 0.950 no . .
C8 H3 0.950 no . .
C9 H4 0.950 no . .
C12 H5C 0.980 no . .
C12 H6B 0.980 no . .
C12 H7A 0.980 no . .
C14 H8C 0.980 no . .
C14 H9B 0.980 no . .
C14 H10A 0.980 no . .
C16 H11 0.950 no . .
C17 H12 0.950 no . .
C18 H13 0.950 no . .
C19 H14 0.950 no . .
C20 H15 0.950 no . .
C22 H16 0.950 no . .
C23 H17 0.950 no . .
C24 H18 0.950 no . .
C25 H19 0.950 no . .
C26 H20 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C11 O4 C12 115.4(3) yes . . .
C13 O5 C14 116.1(2) yes . . .
O1 C1 C2 121.8(3) yes . . .
O1 C1 C10 122.5(3) yes . . .
C2 C1 C10 115.5(3) yes . . .
C1 C2 C3 110.8(2) yes . . .
C1 C2 C11 105.8(2) yes . . .
C1 C2 C21 104.4(2) yes . . .
C3 C2 C11 110.3(2) yes . . .
C3 C2 C21 112.8(2) yes . . .
C11 C2 C21 112.2(2) yes . . .
C2 C3 C4 122.5(3) yes . . .
C2 C3 C13 114.1(2) yes . . .
C4 C3 C13 123.4(3) yes . . .
C3 C4 C5 120.1(3) yes . . .
C3 C4 C15 122.7(3) yes . . .
C5 C4 C15 117.0(2) yes . . .
C4 C5 C6 122.4(3) yes . . .
C4 C5 C10 119.9(3) yes . . .
C6 C5 C10 117.7(3) yes . . .
C5 C6 C7 120.9(3) yes . . .
C6 C7 C8 121.1(3) yes . . .
C7 C8 C9 118.8(3) yes . . .
C8 C9 C10 120.6(3) yes . . .
C1 C10 C5 119.7(3) yes . . .
C1 C10 C9 119.5(3) yes . . .
C5 C10 C9 120.9(3) yes . . .
O2 C11 O4 124.6(3) yes . . .
O2 C11 C2 126.8(3) yes . . .
O4 C11 C2 108.7(2) yes . . .
O3 C13 O5 123.9(3) yes . . .
O3 C13 C3 122.9(3) yes . . .
O5 C13 C3 113.1(2) yes . . .
C4 C15 C16 119.7(3) yes . . .
C4 C15 C20 121.3(3) yes . . .
C16 C15 C20 119.0(3) yes . . .
C15 C16 C17 120.2(3) yes . . .
C16 C17 C18 120.0(4) yes . . .
C17 C18 C19 120.0(4) yes . . .
C18 C19 C20 120.4(3) yes . . .
C15 C20 C19 120.3(3) yes . . .
C2 C21 C22 119.3(3) yes . . .
C2 C21 C26 121.8(3) yes . . .
C22 C21 C26 118.8(3) yes . . .
C21 C22 C23 120.8(3) yes . . .
C22 C23 C24 119.9(3) yes . . .
C23 C24 C25 120.0(3) yes . . .
C24 C25 C26 119.7(3) yes . . .
C21 C26 C25 120.8(3) yes . . .
C5 C6 H1 119.538 no . . .
C7 C6 H1 119.547 no . . .
C6 C7 H2 119.436 no . . .
C8 C7 H2 119.446 no . . .
C7 C8 H3 120.620 no . . .
C9 C8 H3 120.625 no . . .
C8 C9 H4 119.686 no . . .
C10 C9 H4 119.677 no . . .
O4 C12 H5C 109.466 no . . .
O4 C12 H6B 109.480 no . . .
O4 C12 H7A 109.467 no . . .
H5C C12 H6B 109.473 no . . .
H5C C12 H7A 109.462 no . . .
H6B C12 H7A 109.478 no . . .
O5 C14 H8C 109.470 no . . .
O5 C14 H9B 109.475 no . . .
O5 C14 H10A 109.478 no . . .
H8C C14 H9B 109.469 no . . .
H8C C14 H10A 109.470 no . . .
H9B C14 H10A 109.465 no . . .
C15 C16 H11 119.883 no . . .
C17 C16 H11 119.887 no . . .
C16 C17 H12 119.970 no . . .
C18 C17 H12 119.982 no . . .
C17 C18 H13 120.007 no . . .
C19 C18 H13 119.999 no . . .
C18 C19 H14 119.791 no . . .
C20 C19 H14 119.788 no . . .
C15 C20 H15 119.872 no . . .
C19 C20 H15 119.865 no . . .
C21 C22 H16 119.610 no . . .
C23 C22 H16 119.597 no . . .
C22 C23 H17 120.071 no . . .
C24 C23 H17 120.073 no . . .
C23 C24 H18 120.006 no . . .
C25 C24 H18 119.994 no . . .
C24 C25 H19 120.141 no . . .
C26 C25 H19 120.128 no . . .
C21 C26 H20 119.586 no . . .
C25 C26 H20 119.579 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C12 O4 C11 O2 4.0(4) no . . . .
C12 O4 C11 C2 -177.6(2) no . . . .
C14 O5 C13 O3 3.1(4) no . . . .
C14 O5 C13 C3 179.9(2) no . . . .
O1 C1 C2 C3 -145.5(3) no . . . .
O1 C1 C2 C11 -25.8(4) no . . . .
O1 C1 C2 C21 92.8(3) no . . . .
O1 C1 C10 C5 158.0(3) no . . . .
O1 C1 C10 C9 -21.6(5) no . . . .
C2 C1 C10 C5 -26.3(4) no . . . .
C2 C1 C10 C9 154.1(2) no . . . .
C10 C1 C2 C3 38.9(3) no . . . .
C10 C1 C2 C11 158.5(2) no . . . .
C10 C1 C2 C21 -82.9(3) no . . . .
C1 C2 C3 C4 -29.1(4) no . . . .
C1 C2 C3 C13 154.2(2) no . . . .
C1 C2 C11 O2 100.3(3) no . . . .
C1 C2 C11 O4 -78.0(3) no . . . .
C1 C2 C21 C22 -56.2(3) no . . . .
C1 C2 C21 C26 120.5(3) no . . . .
C3 C2 C11 O2 -139.7(3) no . . . .
C3 C2 C11 O4 41.9(3) no . . . .
C11 C2 C3 C4 -146.0(2) no . . . .
C11 C2 C3 C13 37.4(3) no . . . .
C3 C2 C21 C22 -176.7(2) no . . . .
C3 C2 C21 C26 0.1(3) no . . . .
C21 C2 C3 C4 87.6(3) no . . . .
C21 C2 C3 C13 -89.1(3) no . . . .
C11 C2 C21 C22 57.9(3) no . . . .
C11 C2 C21 C26 -125.3(3) no . . . .
C21 C2 C11 O2 -13.0(4) no . . . .
C21 C2 C11 O4 168.7(2) no . . . .
C2 C3 C4 C5 4.3(4) no . . . .
C2 C3 C4 C15 -169.9(2) no . . . .
C2 C3 C13 O3 35.6(4) no . . . .
C2 C3 C13 O5 -141.2(2) no . . . .
C4 C3 C13 O3 -141.0(3) no . . . .
C4 C3 C13 O5 42.2(4) no . . . .
C13 C3 C4 C5 -179.4(2) no . . . .
C13 C3 C4 C15 6.4(5) no . . . .
C3 C4 C5 C6 -168.5(3) no . . . .
C3 C4 C5 C10 11.9(4) no . . . .
C3 C4 C15 C16 59.5(4) no . . . .
C3 C4 C15 C20 -122.0(3) no . . . .
C5 C4 C15 C16 -114.8(3) no . . . .
C5 C4 C15 C20 63.7(4) no . . . .
C15 C4 C5 C6 6.0(4) no . . . .
C15 C4 C5 C10 -173.6(2) no . . . .
C4 C5 C6 C7 179.7(3) no . . . .
C4 C5 C10 C1 0.1(4) no . . . .
C4 C5 C10 C9 179.7(2) no . . . .
C6 C5 C10 C1 -179.6(2) no . . . .
C6 C5 C10 C9 0.0(4) no . . . .
C10 C5 C6 C7 -0.7(4) no . . . .
C5 C6 C7 C8 0.2(5) no . . . .
C6 C7 C8 C9 1.0(5) no . . . .
C7 C8 C9 C10 -1.6(5) no . . . .
C8 C9 C10 C1 -179.3(3) no . . . .
C8 C9 C10 C5 1.1(5) no . . . .
C4 C15 C16 C17 177.9(2) no . . . .
C4 C15 C20 C19 -178.5(2) no . . . .
C16 C15 C20 C19 -0.0(4) no . . . .
C20 C15 C16 C17 -0.6(4) no . . . .
C15 C16 C17 C18 0.5(5) no . . . .
C16 C17 C18 C19 0.3(5) no . . . .
C17 C18 C19 C20 -1.0(5) no . . . .
C18 C19 C20 C15 0.8(5) no . . . .
C2 C21 C22 C23 176.6(2) no . . . .
C2 C21 C26 C25 -176.2(2) no . . . .
C22 C21 C26 C25 0.6(4) no . . . .
C26 C21 C22 C23 -0.2(4) no . . . .
C21 C22 C23 C24 -0.7(4) no . . . .
C22 C23 C24 C25 1.2(4) no . . . .
C23 C24 C25 C26 -0.8(4) no . . . .
C24 C25 C26 C21 -0.1(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 O2 3.238(3) no . .
O1 O4 3.167(3) no . .
O1 C9 2.859(4) no . .
O1 C11 2.701(4) no . .
O1 C21 3.178(4) no . .
O1 C22 3.169(4) no . .
O2 O3 3.391(4) no . .
O2 C1 3.292(4) no . .
O2 C3 3.594(4) no . .
O2 C12 2.662(5) no . .
O2 C21 2.902(4) no . .
O2 C22 2.978(4) no . .
O3 O4 3.159(4) no . .
O3 C2 2.893(4) no . .
O3 C4 3.524(4) no . .
O3 C11 2.878(4) no . .
O3 C14 2.671(5) no . .
O3 C21 3.312(4) no . .
O3 C26 3.329(4) no . .
O4 O5 3.280(4) no . .
O4 C1 2.958(4) no . .
O4 C3 2.689(4) no . .
O4 C13 2.787(4) no . .
O5 C4 2.886(4) no . .
O5 C15 2.838(4) no . .
O5 C16 3.166(4) no . .
O5 C20 3.464(4) no . .
C1 C4 2.890(5) no . .
C1 C22 2.926(5) no . .
C1 C26 3.542(5) no . .
C2 C5 2.913(4) no . .
C3 C10 2.877(4) no . .
C3 C16 3.142(5) no . .
C3 C20 3.579(5) no . .
C3 C26 2.889(4) no . .
C4 C21 3.369(5) no . .
C4 C26 3.440(5) no . .
C5 C8 2.825(4) no . .
C5 C16 3.576(5) no . .
C5 C20 3.185(5) no . .
C5 C21 3.573(5) no . .
C6 C9 2.781(5) no . .
C6 C15 2.921(4) no . .
C6 C20 3.192(5) no . .
C7 C10 2.770(4) no . .
C10 C21 3.184(4) no . .
C11 C13 2.825(5) no . .
C11 C22 3.105(5) no . .
C13 C15 2.976(4) no . .
C13 C16 3.207(5) no . .
C13 C21 3.369(4) no . .
C13 C26 3.473(4) no . .
C15 C18 2.793(5) no . .
C16 C19 2.775(5) no . .
C17 C20 2.778(6) no . .
C21 C24 2.799(5) no . .
C22 C25 2.780(5) no . .
C23 C26 2.781(5) no . .
O1 C16 3.463(4) no . 1_565
O1 C25 3.288(4) no . 1_565
O1 C26 3.332(4) no . 1_565
O2 C14 3.556(4) no . 2_756
O2 C18 3.438(5) no . 4_555
O2 C20 3.580(4) no . 4_565
O3 C12 3.337(4) no . 2_746
O3 C19 3.471(5) no . 4_555
O5 C14 3.407(5) no . 3_766
C5 C8 3.577(5) no . 3_666
C6 C8 3.353(5) no . 3_666
C6 C9 3.592(5) no . 3_666
C7 C8 3.464(5) no . 3_666
C7 C9 3.425(5) no . 3_666
C7 C10 3.585(5) no . 3_666
C7 C25 3.580(4) no . 3_666
C8 C5 3.577(5) no . 3_666
C8 C6 3.353(5) no . 3_666
C8 C7 3.464(5) no . 3_666
C9 C6 3.592(5) no . 3_666
C9 C7 3.425(5) no . 3_666
C9 C9 3.563(5) no . 3_676
C10 C7 3.585(5) no . 3_666
C12 O3 3.337(4) no . 2_756
C14 O2 3.556(4) no . 2_746
C14 O5 3.407(5) no . 3_766
C14 C20 3.566(5) no . 3_766
C16 O1 3.463(4) no . 1_545
C18 O2 3.438(5) no . 4_554
C19 O3 3.471(5) no . 4_554
C19 C25 3.510(4) no . 4_554
C19 C26 3.494(4) no . 4_554
C20 O2 3.580(4) no . 4_564
C20 C14 3.566(5) no . 3_766
C25 O1 3.288(4) no . 1_545
C25 C7 3.580(4) no . 3_666
C25 C19 3.510(4) no . 4_555
C26 O1 3.332(4) no . 1_545
C26 C19 3.494(4) no . 4_555
O1 H4 2.5956 no . .
O1 H16 2.6410 no . .
O2 H5C 2.6017 no . .
O2 H7A 2.6503 no . .
O2 H16 2.6406 no . .
O3 H7A 3.5837 no . .
O3 H8C 2.6195 no . .
O3 H10A 2.6530 no . .
O3 H11 3.5040 no . .
O3 H20 2.9372 no . .
O5 H11 3.2936 no . .
C1 H4 2.6329 no . .
C1 H16 2.7670 no . .
C2 H16 2.6814 no . .
C2 H20 2.7253 no . .
C3 H11 2.9937 no . .
C3 H20 2.5018 no . .
C4 H1 2.6981 no . .
C4 H11 2.6585 no . .
C4 H15 2.6820 no . .
C4 H20 2.9183 no . .
C5 H2 3.2734 no . .
C5 H4 3.2965 no . .
C5 H15 3.0739 no . .
C5 H20 3.5428 no . .
C6 H3 3.2793 no . .
C6 H15 3.0802 no . .
C7 H4 3.2579 no . .
C8 H1 3.2748 no . .
C9 H2 3.2547 no . .
C10 H1 3.2731 no . .
C10 H3 3.2741 no . .
C11 H5C 2.5891 no . .
C11 H6B 3.1723 no . .
C11 H7A 2.5927 no . .
C11 H16 2.9006 no . .
C13 H8C 2.6039 no . .
C13 H9B 3.1816 no . .
C13 H10A 2.6043 no . .
C13 H11 2.9914 no . .
C13 H20 2.9460 no . .
C15 H1 2.5671 no . .
C15 H12 3.2785 no . .
C15 H14 3.2710 no . .
C16 H1 3.3725 no . .
C16 H13 3.2664 no . .
C16 H15 3.2682 no . .
C16 H20 3.3428 no . .
C17 H14 3.2538 no . .
C18 H11 3.2650 no . .
C18 H15 3.2592 no . .
C19 H1 3.5076 no . .
C19 H12 3.2534 no . .
C20 H1 2.6595 no . .
C20 H11 3.2671 no . .
C20 H13 3.2621 no . .
C21 H17 3.2809 no . .
C21 H19 3.2789 no . .
C22 H18 3.2653 no . .
C22 H20 3.2607 no . .
C23 H19 3.2696 no . .
C24 H16 3.2631 no . .
C24 H20 3.2666 no . .
C25 H17 3.2692 no . .
C26 H11 3.5184 no . .
C26 H16 3.2598 no . .
C26 H18 3.2696 no . .
H1 H2 2.3187 no . .
H1 H15 2.7166 no . .
H2 H3 2.3495 no . .
H3 H4 2.3423 no . .
H7A H8C 3.5314 no . .
H11 H12 2.3399 no . .
H11 H20 2.5773 no . .
H12 H13 2.3386 no . .
H13 H14 2.3259 no . .
H14 H15 2.3373 no . .
H16 H17 2.3354 no . .
H17 H18 2.3431 no . .
H18 H19 2.3445 no . .
H19 H20 2.3413 no . .
O1 H3 3.0449 no . 3_676
O1 H11 2.6499 no . 1_565
O1 H19 2.6457 no . 1_565
O1 H20 2.7280 no . 1_565
O2 H8C 2.9499 no . 2_756
O2 H10A 3.3876 no . 2_756
O2 H13 2.5593 no . 4_555
O2 H14 3.3448 no . 4_565
O2 H15 2.7942 no . 4_565
O3 H5C 2.8570 no . 1_545
O3 H5C 3.4560 no . 2_746
O3 H6B 3.5372 no . 2_746
O3 H7A 2.5747 no . 2_746
O3 H13 3.1722 no . 4_555
O3 H14 2.7066 no . 4_555
O4 H11 3.1825 no . 1_565
O4 H12 3.1923 no . 1_565
O5 H9B 2.5920 no . 3_766
C1 H11 3.1751 no . 1_565
C1 H12 3.4852 no . 1_565
C4 H12 3.5284 no . 1_565
C5 H3 3.3814 no . 3_666
C6 H3 3.3565 no . 3_666
C6 H17 3.4432 no . 4_564
C6 H18 3.1240 no . 4_554
C7 H17 2.7985 no . 4_564
C7 H18 3.3049 no . 4_554
C8 H4 2.9381 no . 3_676
C8 H17 2.7773 no . 4_564
C9 H2 3.4021 no . 3_666
C9 H3 3.3544 no . 3_676
C9 H4 2.8670 no . 3_676
C9 H17 3.3894 no . 4_564
C10 H2 3.3725 no . 3_666
C11 H13 3.2634 no . 4_555
C12 H8C 3.3373 no . 2_756
C12 H10A 2.9142 no . 1_565
C12 H13 3.4141 no . 3_766
C13 H5C 3.5101 no . 1_545
C14 H5C 3.5868 no . 1_545
C14 H6B 3.2167 no . 1_545
C14 H7A 3.4025 no . 2_746
C14 H9B 3.2376 no . 3_766
C14 H13 3.4503 no . 3_756
C14 H15 3.2723 no . 3_766
C15 H9B 3.5864 no . 3_766
C18 H6B 3.0183 no . 3_766
C18 H10A 3.4327 no . 3_756
C19 H6B 3.4102 no . 3_766
C19 H7A 3.5468 no . 3_766
C19 H8C 3.1891 no . 3_766
C20 H8C 3.0372 no . 3_766
C20 H9B 3.1755 no . 3_766
C21 H2 3.1211 no . 3_666
C21 H13 3.4131 no . 4_555
C22 H2 3.1583 no . 3_666
C22 H13 3.5166 no . 4_555
C22 H18 3.3984 no . 2_656
C23 H2 3.0930 no . 3_666
C23 H18 3.3680 no . 2_656
C23 H19 3.4533 no . 2_656
C24 H1 2.8859 no . 4_555
C24 H2 2.9622 no . 3_666
C24 H17 3.4762 no . 2_646
C25 H1 3.2312 no . 4_555
C25 H2 2.9222 no . 3_666
C25 H3 3.1427 no . 3_666
C25 H14 3.3696 no . 4_555
C25 H17 3.3397 no . 2_646
C26 H2 2.9995 no . 3_666
C26 H3 3.0198 no . 3_666
C26 H14 3.0959 no . 4_555
H1 C24 2.8859 no . 4_554
H1 C25 3.2312 no . 4_554
H1 H3 3.5180 no . 3_666
H1 H18 2.4251 no . 4_554
H1 H19 3.0654 no . 4_554
H2 C9 3.4021 no . 3_666
H2 C10 3.3725 no . 3_666
H2 C21 3.1211 no . 3_666
H2 C22 3.1583 no . 3_666
H2 C23 3.0930 no . 3_666
H2 C24 2.9622 no . 3_666
H2 C25 2.9222 no . 3_666
H2 C26 2.9995 no . 3_666
H2 H17 2.9484 no . 4_564
H2 H18 3.4556 no . 3_666
H2 H18 2.7962 no . 4_554
H2 H19 3.4072 no . 3_666
H2 H19 3.5088 no . 4_554
H2 H20 3.5187 no . 3_666
H3 O1 3.0449 no . 3_676
H3 C5 3.3814 no . 3_666
H3 C6 3.3565 no . 3_666
H3 C9 3.3544 no . 3_676
H3 C25 3.1427 no . 3_666
H3 C26 3.0198 no . 3_666
H3 H1 3.5180 no . 3_666
H3 H4 2.5230 no . 3_676
H3 H17 2.9324 no . 4_564
H3 H19 3.0931 no . 3_666
H3 H20 2.8775 no . 3_666
H4 C8 2.9381 no . 3_676
H4 C9 2.8670 no . 3_676
H4 H3 2.5230 no . 3_676
H4 H4 2.3561 no . 3_676
H4 H17 3.4379 no . 2_656
H4 H18 3.0943 no . 2_656
H5C O3 2.8570 no . 1_565
H5C O3 3.4560 no . 2_756
H5C C13 3.5101 no . 1_565
H5C C14 3.5868 no . 1_565
H5C H7A 3.0772 no . 2_756
H5C H8C 2.9767 no . 2_756
H5C H10A 2.7450 no . 1_565
H5C H11 3.4946 no . 1_565
H5C H14 2.8227 no . 4_565
H6B O3 3.5372 no . 2_756
H6B C14 3.2167 no . 1_565
H6B C18 3.0183 no . 3_766
H6B C19 3.4102 no . 3_766
H6B H10A 2.2410 no . 1_565
H6B H13 2.7052 no . 3_766
H6B H14 3.3894 no . 3_766
H7A O3 2.5747 no . 2_756
H7A C14 3.4025 no . 2_756
H7A C19 3.5468 no . 3_766
H7A H5C 3.0772 no . 2_746
H7A H8C 2.8163 no . 2_756
H7A H10A 3.5706 no . 1_565
H7A H10A 3.1698 no . 2_756
H7A H13 3.3322 no . 3_766
H7A H14 3.0986 no . 3_766
H8C O2 2.9499 no . 2_746
H8C C12 3.3373 no . 2_746
H8C C19 3.1891 no . 3_766
H8C C20 3.0372 no . 3_766
H8C H5C 2.9767 no . 2_746
H8C H7A 2.8163 no . 2_746
H8C H13 3.5543 no . 3_756
H8C H14 3.0337 no . 3_766
H8C H15 2.7704 no . 3_766
H9B O5 2.5920 no . 3_766
H9B C14 3.2376 no . 3_766
H9B C15 3.5864 no . 3_766
H9B C20 3.1755 no . 3_766
H9B H9B 2.9089 no . 3_766
H9B H12 2.9734 no . 3_756
H9B H13 3.4499 no . 3_756
H9B H15 2.9156 no . 3_766
H10A O2 3.3876 no . 2_746
H10A C12 2.9142 no . 1_545
H10A C18 3.4327 no . 3_756
H10A H5C 2.7450 no . 1_545
H10A H6B 2.2410 no . 1_545
H10A H7A 3.5706 no . 1_545
H10A H7A 3.1698 no . 2_746
H10A H12 3.4068 no . 3_756
H10A H13 2.8315 no . 3_756
H11 O1 2.6499 no . 1_545
H11 O4 3.1825 no . 1_545
H11 C1 3.1751 no . 1_545
H11 H5C 3.4946 no . 1_545
H12 O4 3.1923 no . 1_545
H12 C1 3.4852 no . 1_545
H12 C4 3.5284 no . 1_545
H12 H9B 2.9734 no . 3_756
H12 H10A 3.4068 no . 3_756
H12 H15 3.4292 no . 1_545
H13 O2 2.5593 no . 4_554
H13 O3 3.1722 no . 4_554
H13 C11 3.2634 no . 4_554
H13 C12 3.4141 no . 3_766
H13 C14 3.4503 no . 3_756
H13 C21 3.4131 no . 4_554
H13 C22 3.5166 no . 4_554
H13 H6B 2.7052 no . 3_766
H13 H7A 3.3322 no . 3_766
H13 H8C 3.5543 no . 3_756
H13 H9B 3.4499 no . 3_756
H13 H10A 2.8315 no . 3_756
H14 O2 3.3448 no . 4_564
H14 O3 2.7066 no . 4_554
H14 C25 3.3696 no . 4_554
H14 C26 3.0959 no . 4_554
H14 H5C 2.8227 no . 4_564
H14 H6B 3.3894 no . 3_766
H14 H7A 3.0986 no . 3_766
H14 H8C 3.0337 no . 3_766
H14 H19 3.5500 no . 4_554
H14 H20 3.1000 no . 4_554
H15 O2 2.7942 no . 4_564
H15 C14 3.2723 no . 3_766
H15 H8C 2.7704 no . 3_766
H15 H9B 2.9156 no . 3_766
H15 H12 3.4292 no . 1_565
H15 H16 3.4126 no . 4_564
H16 H15 3.4126 no . 4_565
H16 H18 3.3047 no . 2_656
H16 H19 2.8638 no . 1_565
H17 C6 3.4432 no . 4_565
H17 C7 2.7985 no . 4_565
H17 C8 2.7773 no . 4_565
H17 C9 3.3894 no . 4_565
H17 C24 3.4762 no . 2_656
H17 C25 3.3397 no . 2_656
H17 H2 2.9484 no . 4_565
H17 H3 2.9324 no . 4_565
H17 H4 3.4379 no . 2_646
H17 H18 3.2642 no . 2_656
H17 H19 3.0263 no . 2_656
H18 C6 3.1240 no . 4_555
H18 C7 3.3049 no . 4_555
H18 C22 3.3984 no . 2_646
H18 C23 3.3680 no . 2_646
H18 H1 2.4251 no . 4_555
H18 H2 3.4556 no . 3_666
H18 H2 2.7962 no . 4_555
H18 H4 3.0943 no . 2_646
H18 H16 3.3047 no . 2_646
H18 H17 3.2642 no . 2_646
H19 O1 2.6457 no . 1_545
H19 C23 3.4533 no . 2_646
H19 H1 3.0654 no . 4_555
H19 H2 3.4072 no . 3_666
H19 H2 3.5088 no . 4_555
H19 H3 3.0931 no . 3_666
H19 H14 3.5500 no . 4_555
H19 H16 2.8638 no . 1_545
H19 H17 3.0263 no . 2_646
H20 O1 2.7280 no . 1_545
H20 H2 3.5187 no . 3_666
H20 H3 2.8775 no . 3_666
H20 H14 3.1000 no . 4_555

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
'Dimethyl 1-oxo-2,4-diphenyl-1,2-dihydronaphthalene-2,3-dicarboxylate'
_chemical_name_common            '1,2-Ph shift'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
