# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1984649'
loop_
_audit_author_name
_audit_author_address
'Akiko Hori'
;Shibaura Institute of Technology
Japan
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;
_audit_creation_method           'APEX3 v2018.7-2'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C23 H16 O2'
_chemical_formula_sum            'C23 H16 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         324.36
_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   7.2918(5)
_cell_length_b                   5.9870(4)
_cell_length_c                   36.209(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1580.74(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    223
_cell_measurement_theta_min      4.7161
_cell_measurement_theta_max      26.6572
_cell_measurement_temperature    100

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.024
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680

_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  1.00

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 Goniometer'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            18478
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43

_refine_special_details          
;
;

_reflns_number_total             2795
_reflns_number_gt                2300
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_gt          0.2017
_refine_ls_wR_factor_ref         0.2197
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.072
_refine_ls_number_reflns         2795
_refine_ls_number_parameters     319
_refine_ls_number_restraints     379
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1388P)²+0.5060P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.343
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.030(8)
_refine_ls_abs_structure_details 
;

Flack x determined using 947 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(10)

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2018.7-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.576(3) 0.339(4) 0.6022(7) 0.029(4) Uani d U P . 0.51(2) A 1
H H1A 0.521672 0.194441 0.601059 0.035 Uiso calc U P R 0.51(2) A 1
C C2A 0.612(3) 0.444(4) 0.6377(5) 0.032(4) Uani d U P . 0.51(2) A 1
C C3A 0.562(2) 0.334(4) 0.6716(4) 0.036(4) Uani d U P . 0.51(2) A 1
H H3A 0.502587 0.192594 0.671143 0.044 Uiso calc U P R 0.51(2) A 1
C C4A 0.599(3) 0.434(4) 0.7033(6) 0.037(5) Uani d U P . 0.51(2) A 1
H H4A 0.56815 0.36067 0.72575 0.044 Uiso calc U P R 0.51(2) A 1
C C5A 0.685(2) 0.651(3) 0.7046(5) 0.037(4) Uani d U P . 0.51(2) A 1
H H5A 0.710939 0.717162 0.727852 0.045 Uiso calc U P R 0.51(2) A 1
C C6A 0.729(2) 0.760(3) 0.6736(4) 0.033(4) Uani d U P . 0.51(2) A 1
H H6A 0.782184 0.905042 0.674601 0.039 Uiso calc U P R 0.51(2) A 1
C C7A 0.693(2) 0.653(4) 0.6388(5) 0.025(4) Uani d U P . 0.51(2) A 1
C C8A 0.736(3) 0.755(3) 0.6059(6) 0.027(4) Uani d U P . 0.51(2) A 1
H H8A 0.787627 0.900883 0.606851 0.033 Uiso calc U P R 0.51(2) A 1
C C9A 0.708(3) 0.663(3) 0.5725(7) 0.021(4) Uani d U P . 0.51(2) A 1
H H9A 0.746422 0.737211 0.550668 0.025 Uiso calc U P R 0.51(2) A 1
C C10A 0.620(4) 0.450(4) 0.5705(8) 0.018(4) Uani d U P . 0.51(2) A 1
C C1B 0.580(4) 0.256(4) 0.6007(8) 0.041(5) Uani d U P . 0.49(2) A 2
H H1B 0.529035 0.112228 0.596765 0.049 Uiso calc U P R 0.49(2) A 2
C C2B 0.608(3) 0.343(4) 0.6377(6) 0.037(5) Uani d U P . 0.49(2) A 2
C C3B 0.554(2) 0.211(3) 0.6688(5) 0.036(4) Uani d U P . 0.49(2) A 2
H H3B 0.497252 0.069761 0.665448 0.043 Uiso calc U P R 0.49(2) A 2
C C4B 0.587(2) 0.293(4) 0.7035(5) 0.044(5) Uani d U P . 0.49(2) A 2
H H4B 0.555445 0.205568 0.724405 0.053 Uiso calc U P R 0.49(2) A 2
C C5B 0.666(3) 0.500(4) 0.7086(5) 0.033(5) Uani d U P . 0.49(2) A 2
H H5B 0.68212 0.552365 0.733115 0.04 Uiso calc U P R 0.49(2) A 2
C C6B 0.722(2) 0.631(3) 0.6804(5) 0.035(4) Uani d U P . 0.49(2) A 2
H H6B 0.783322 0.768562 0.684552 0.043 Uiso calc U P R 0.49(2) A 2
C C7B 0.682(2) 0.551(4) 0.6429(5) 0.030(4) Uani d U P . 0.49(2) A 2
C C8B 0.735(4) 0.675(4) 0.6123(9) 0.049(6) Uani d U P . 0.49(2) A 2
H H8B 0.799256 0.811926 0.615315 0.059 Uiso calc U P R 0.49(2) A 2
C C9B 0.689(4) 0.590(5) 0.5752(8) 0.043(7) Uani d U P . 0.49(2) A 2
H H9B 0.702729 0.68249 0.553974 0.052 Uiso calc U P R 0.49(2) A 2
C C10B 0.630(5) 0.386(5) 0.5722(11) 0.039(7) Uani d U P . 0.49(2) A 2
C C11 0.5979(10) 0.3176(12) 0.5335(2) 0.0313(17) Uani d . . . 1.0 . .
C C12 0.6143(7) 0.4339(10) 0.5010(2) 0.0279(13) Uani d . . . 1.0 . .
H H12 0.635819 0.590412 0.501309 0.033 Uiso calc U . R 1.0 . .
C C13 0.5986(9) 0.3181(9) 0.4666(2) 0.0229(13) Uani d . . . 1.0 . .
C C14 0.6225(9) 0.4190(10) 0.43078(17) 0.0150(13) Uani d U . . 1.0 . .
C C15 0.7042(8) 0.6370(9) 0.42652(16) 0.0159(13) Uani d U . . 1.0 . .
H H15 0.737559 0.719923 0.447862 0.019 Uiso calc U . R 1.0 . .
C C16 0.7345(7) 0.7263(8) 0.39231(18) 0.0141(12) Uani d U . . 1.0 . .
H H16 0.787768 0.870699 0.390422 0.017 Uiso calc U . R 1.0 . .
C C17 0.6890(7) 0.6102(8) 0.35989(16) 0.0095(11) Uani d U . . 1.0 . .
C C18 0.7226(8) 0.6968(9) 0.32430(16) 0.0149(13) Uani d U . . 1.0 . .
H H18 0.778268 0.839459 0.321757 0.018 Uiso calc U . R 1.0 . .
C C19 0.6758(8) 0.5774(9) 0.29324(17) 0.0176(13) Uani d U . . 1.0 . .
H H19 0.700645 0.637716 0.269492 0.021 Uiso calc U . R 1.0 . .
C C20 0.5901(8) 0.3634(10) 0.29637(17) 0.0162(12) Uani d U . . 1.0 . .
H H20 0.555291 0.282631 0.274904 0.019 Uiso calc U . R 1.0 . .
C C21 0.5588(8) 0.2763(9) 0.33098(16) 0.0111(11) Uani d U . . 1.0 . .
H H21 0.50426 0.132711 0.333056 0.013 Uiso calc U . R 1.0 . .
C C22 0.6048(7) 0.3926(8) 0.36324(16) 0.0075(11) Uani d U . . 1.0 . .
C C23 0.5743(8) 0.3037(8) 0.39880(15) 0.0092(11) Uani d U . . 1.0 . .
H H23 0.519154 0.160544 0.401009 0.011 Uiso calc U . R 1.0 . .
O O1 0.5601(8) 0.1066(8) 0.53434(14) 0.0426(16) Uani d . . . 1.0 . .
H H1 0.529327 0.063784 0.513136 0.064 Uiso calc U . R 1.0 . .
O O2 0.5622(6) 0.1041(6) 0.46690(15) 0.0290(12) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C10A . 1.36(4) ?
C1A C2A . 1.45(3) ?
C1A H1A . 0.95 ?
C2A C7A . 1.39(3) ?
C2A C3A . 1.44(3) ?
C3A C4A . 1.32(3) ?
C3A H3A . 0.95 ?
C4A C5A . 1.45(3) ?
C4A H4A . 0.95 ?
C5A C6A . 1.34(2) ?
C5A H5A . 0.95 ?
C6A C7A . 1.44(2) ?
C6A H6A . 0.95 ?
C7A C8A . 1.37(3) ?
C8A C9A . 1.35(3) ?
C8A H8A . 0.95 ?
C9A C10A . 1.43(3) ?
C9A H9A . 0.95 ?
C10A C11 . 1.57(3) ?
C1B C10B . 1.34(4) ?
C1B C2B . 1.45(3) ?
C1B H1B . 0.95 ?
C2B C7B . 1.37(3) ?
C2B C3B . 1.43(3) ?
C3B C4B . 1.37(3) ?
C3B H3B . 0.95 ?
C4B C5B . 1.38(3) ?
C4B H4B . 0.95 ?
C5B C6B . 1.35(3) ?
C5B H5B . 0.95 ?
C6B C7B . 1.47(3) ?
C6B H6B . 0.95 ?
C7B C8B . 1.39(3) ?
C8B C9B . 1.48(4) ?
C8B H8B . 0.95 ?
C9B C10B . 1.30(4) ?
C9B H9B . 0.95 ?
C10B C11 . 1.48(4) ?
C11 O1 . 1.293(9) ?
C11 C12 . 1.373(11) ?
C12 C13 . 1.429(10) ?
C12 H12 . 0.95 ?
C13 O2 . 1.309(6) ?
C13 C14 . 1.441(9) ?
C14 C23 . 1.393(8) ?
C14 C15 . 1.443(8) ?
C15 C16 . 1.367(9) ?
C15 H15 . 0.95 ?
C16 C17 . 1.404(8) ?
C16 H16 . 0.95 ?
C17 C18 . 1.411(8) ?
C17 C22 . 1.445(6) ?
C18 C19 . 1.376(9) ?
C18 H18 . 0.95 ?
C19 C20 . 1.430(8) ?
C19 H19 . 0.95 ?
C20 C21 . 1.376(9) ?
C20 H20 . 0.95 ?
C21 C22 . 1.401(8) ?
C21 H21 . 0.95 ?
C22 C23 . 1.411(8) ?
C23 H23 . 0.95 ?
O1 H1 . 0.84 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10A C1A C2A . . 119.(2) ?
C10A C1A H1A . . 120.4 ?
C2A C1A H1A . . 120.4 ?
C7A C2A C3A . . 119.8(19) ?
C7A C2A C1A . . 119.6(18) ?
C3A C2A C1A . . 121.(2) ?
C4A C3A C2A . . 119.(2) ?
C4A C3A H3A . . 120.6 ?
C2A C3A H3A . . 120.6 ?
C3A C4A C5A . . 121.6(19) ?
C3A C4A H4A . . 119.2 ?
C5A C4A H4A . . 119.2 ?
C6A C5A C4A . . 121.2(17) ?
C6A C5A H5A . . 119.4 ?
C4A C5A H5A . . 119.4 ?
C5A C6A C7A . . 118.2(17) ?
C5A C6A H6A . . 120.9 ?
C7A C6A H6A . . 120.9 ?
C8A C7A C2A . . 118.3(17) ?
C8A C7A C6A . . 121.3(17) ?
C2A C7A C6A . . 120.4(17) ?
C9A C8A C7A . . 124.1(18) ?
C9A C8A H8A . . 118.0 ?
C7A C8A H8A . . 118.0 ?
C8A C9A C10A . . 119.(2) ?
C8A C9A H9A . . 120.7 ?
C10A C9A H9A . . 120.7 ?
C1A C10A C9A . . 120.(2) ?
C1A C10A C11 . . 116.6(18) ?
C9A C10A C11 . . 123.(2) ?
C10B C1B C2B . . 118.(2) ?
C10B C1B H1B . . 121.1 ?
C2B C1B H1B . . 121.1 ?
C7B C2B C3B . . 120.0(19) ?
C7B C2B C1B . . 120.(2) ?
C3B C2B C1B . . 119.6(19) ?
C4B C3B C2B . . 118.5(18) ?
C4B C3B H3B . . 120.8 ?
C2B C3B H3B . . 120.8 ?
C3B C4B C5B . . 121.2(18) ?
C3B C4B H4B . . 119.4 ?
C5B C4B H4B . . 119.4 ?
C6B C5B C4B . . 123.2(19) ?
C6B C5B H5B . . 118.4 ?
C4B C5B H5B . . 118.4 ?
C5B C6B C7B . . 116.6(18) ?
C5B C6B H6B . . 121.7 ?
C7B C6B H6B . . 121.7 ?
C8B C7B C2B . . 119.(2) ?
C8B C7B C6B . . 120.(2) ?
C2B C7B C6B . . 120.3(18) ?
C7B C8B C9B . . 119.(2) ?
C7B C8B H8B . . 120.7 ?
C9B C8B H8B . . 120.7 ?
C10B C9B C8B . . 118.(3) ?
C10B C9B H9B . . 120.9 ?
C8B C9B H9B . . 120.9 ?
C9B C10B C1B . . 125.(3) ?
C9B C10B C11 . . 113.(3) ?
C1B C10B C11 . . 122.(3) ?
O1 C11 C12 . . 122.3(7) ?
O1 C11 C10B . . 106.4(14) ?
C12 C11 C10B . . 131.1(14) ?
O1 C11 C10A . . 119.7(11) ?
C12 C11 C10A . . 118.0(12) ?
C11 C12 C13 . . 119.6(5) ?
C11 C12 H12 . . 120.2 ?
C13 C12 H12 . . 120.2 ?
O2 C13 C12 . . 119.0(7) ?
O2 C13 C14 . . 116.2(6) ?
C12 C13 C14 . . 124.8(5) ?
C23 C14 C13 . . 120.6(5) ?
C23 C14 C15 . . 117.6(5) ?
C13 C14 C15 . . 121.7(5) ?
C16 C15 C14 . . 121.2(5) ?
C16 C15 H15 . . 119.4 ?
C14 C15 H15 . . 119.4 ?
C15 C16 C17 . . 121.7(4) ?
C15 C16 H16 . . 119.1 ?
C17 C16 H16 . . 119.1 ?
C16 C17 C18 . . 122.7(4) ?
C16 C17 C22 . . 118.5(5) ?
C18 C17 C22 . . 118.8(5) ?
C19 C18 C17 . . 120.8(5) ?
C19 C18 H18 . . 119.6 ?
C17 C18 H18 . . 119.6 ?
C18 C19 C20 . . 120.6(6) ?
C18 C19 H19 . . 119.7 ?
C20 C19 H19 . . 119.7 ?
C21 C20 C19 . . 119.0(6) ?
C21 C20 H20 . . 120.5 ?
C19 C20 H20 . . 120.5 ?
C20 C21 C22 . . 122.1(5) ?
C20 C21 H21 . . 119.0 ?
C22 C21 H21 . . 119.0 ?
C21 C22 C23 . . 122.4(4) ?
C21 C22 C17 . . 118.7(5) ?
C23 C22 C17 . . 118.9(5) ?
C14 C23 C22 . . 122.1(5) ?
C14 C23 H23 . . 118.9 ?
C22 C23 H23 . . 118.9 ?
C11 O1 H1 . . 109.5 ?

####################################################################### 
# 
# 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_global_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1984652'
loop_
_audit_author_name
_audit_author_address
'Akiko Hori'
;Shibaura Institute of Technology
Japan
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;
_audit_creation_method           'APEX3 v2018.7-2'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C46 H30 O4 Pt'
_chemical_formula_sum            'C46 H30 O4 Pt'
_chemical_formula_iupac          ?
_chemical_formula_weight         841.79
_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.8989(17)
_cell_length_b                   6.0142(6)
_cell_length_c                   17.7912(19)
_cell_angle_alpha                90
_cell_angle_beta                 97.217(5)
_cell_angle_gamma                90
_cell_volume                     1687.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    124
_cell_measurement_theta_min      0.0688
_cell_measurement_theta_max      35.4294
_cell_measurement_temperature    200

_exptl_crystal_description       prismatic
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.028
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832

_exptl_absorpt_coefficient_mu    4.204
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker D8 Goniometer'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            21540
_diffrn_reflns_av_R_equivalents  0.1606
_diffrn_reflns_av_unetI/netI     0.1039
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             2980
_reflns_number_gt                1816
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0912
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_number_reflns         2980
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.767
_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 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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2018.7-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.6039(5) 0.6889(14) 0.7276(5) 0.029(2) Uani d . . . 1 . .
H H1 0.577877 0.830626 0.719767 0.035 Uiso calc U . R 1 . .
C C2 0.6320(6) 0.6167(17) 0.8031(5) 0.032(3) Uani d . . . 1 . .
C C3 0.6252(6) 0.7549(15) 0.8662(5) 0.041(3) Uani d . . . 1 . .
H H3 0.597509 0.894604 0.85913 0.05 Uiso calc U . R 1 . .
C C4 0.6582(6) 0.6895(16) 0.9375(5) 0.042(3) Uani d . . . 1 . .
H H4 0.655732 0.785606 0.979503 0.051 Uiso calc U . R 1 . .
C C5 0.6955(5) 0.481(2) 0.9476(5) 0.044(2) Uani d . . . 1 . .
H H5 0.718215 0.435234 0.997163 0.052 Uiso calc U . R 1 . .
C C6 0.7002(5) 0.3396(15) 0.8883(5) 0.038(2) Uani d . . . 1 . .
H H6 0.724854 0.196682 0.897468 0.045 Uiso calc U . R 1 . .
C C7 0.6690(6) 0.4023(16) 0.8130(5) 0.032(3) Uani d . . . 1 . .
C C8 0.6739(5) 0.2688(14) 0.7497(5) 0.032(2) Uani d . . . 1 . .
H H8 0.695801 0.122092 0.756311 0.038 Uiso calc U . R 1 . .
C C9 0.6479(5) 0.3451(15) 0.6786(5) 0.030(2) Uani d . . . 1 . .
H H9 0.653151 0.251756 0.636327 0.036 Uiso calc U . R 1 . .
C C10 0.6136(5) 0.5585(14) 0.6663(5) 0.029(3) Uani d . . . 1 . .
C C11 0.5870(6) 0.6506(14) 0.5891(5) 0.031(2) Uani d . . . 1 . .
C C12 0.6102(5) 0.5519(13) 0.5245(4) 0.029(2) Uani d . . . 1 . .
H H12 0.642495 0.419141 0.532133 0.035 Uiso calc U . R 1 . .
C C13 0.5918(5) 0.6236(13) 0.4490(5) 0.029(2) Uani d . . . 1 . .
C C14 0.6168(4) 0.4935(19) 0.3844(4) 0.0280(17) Uani d . . . 1 . .
C C15 0.6599(5) 0.2868(14) 0.3927(5) 0.037(2) Uani d . . . 1 . .
H H15 0.678238 0.232035 0.442174 0.045 Uiso calc U . R 1 . .
C C16 0.6755(5) 0.1661(15) 0.3319(5) 0.038(2) Uani d . . . 1 . .
H H16 0.704782 0.028758 0.339738 0.046 Uiso calc U . R 1 . .
C C17 0.6494(6) 0.2389(15) 0.2567(5) 0.037(2) Uani d . . . 1 . .
C C18 0.6625(6) 0.1193(17) 0.1916(6) 0.052(3) Uani d . . . 1 . .
H H18 0.692297 -0.017798 0.197252 0.062 Uiso calc U . R 1 . .
C C19 0.6345(7) 0.1912(18) 0.1217(6) 0.058(3) Uani d . . . 1 . .
H H19 0.642953 0.103772 0.078795 0.069 Uiso calc U . R 1 . .
C C20 0.5925(6) 0.3973(17) 0.1122(5) 0.048(3) Uani d . . . 1 . .
H H20 0.573276 0.449288 0.062552 0.057 Uiso calc U . R 1 . .
C C21 0.5793(5) 0.523(2) 0.1730(4) 0.044(2) Uani d . . . 1 . .
H H21 0.550775 0.661174 0.165563 0.052 Uiso calc U . R 1 . .
C C22 0.6074(5) 0.4490(16) 0.2474(5) 0.039(3) Uani d . . . 1 . .
C C23 0.5926(5) 0.5718(14) 0.3126(5) 0.035(3) Uani d . . . 1 . .
H H23 0.565158 0.712107 0.3063 0.043 Uiso calc U . R 1 . .
O O1 0.5457(4) 0.8330(9) 0.5908(3) 0.0345(16) Uani d . . . 1 . .
O O2 0.5498(4) 0.8001(9) 0.4297(3) 0.0335(16) Uani d . . . 1 . .
Pt Pt1 0.5 1.0 0.5 0.03358(16) Uani d . P S 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C10 . 1.367(10) ?
C1 C2 . 1.430(11) ?
C1 H1 . 0.95 ?
C2 C3 . 1.412(11) ?
C2 C7 . 1.420(11) ?
C3 C4 . 1.367(11) ?
C3 H3 . 0.95 ?
C4 C5 . 1.390(13) ?
C4 H4 . 0.95 ?
C5 C6 . 1.365(11) ?
C5 H5 . 0.95 ?
C6 C7 . 1.418(11) ?
C6 H6 . 0.95 ?
C7 C8 . 1.394(11) ?
C8 C9 . 1.361(10) ?
C8 H8 . 0.95 ?
C9 C10 . 1.401(11) ?
C9 H9 . 0.95 ?
C10 C11 . 1.492(11) ?
C11 O1 . 1.281(10) ?
C11 C12 . 1.383(10) ?
C12 C13 . 1.406(10) ?
C12 H12 . 0.95 ?
C13 O2 . 1.278(9) ?
C13 C14 . 1.484(11) ?
C14 C23 . 1.371(10) ?
C14 C15 . 1.418(12) ?
C15 C16 . 1.352(11) ?
C15 H15 . 0.95 ?
C16 C17 . 1.419(11) ?
C16 H16 . 0.95 ?
C17 C18 . 1.402(11) ?
C17 C22 . 1.429(12) ?
C18 C19 . 1.339(12) ?
C18 H18 . 0.95 ?
C19 C20 . 1.408(13) ?
C19 H19 . 0.95 ?
C20 C21 . 1.357(11) ?
C20 H20 . 0.95 ?
C21 C22 . 1.414(11) ?
C21 H21 . 0.95 ?
C22 C23 . 1.420(11) ?
C23 H23 . 0.95 ?
O1 Pt1 . 1.963(6) ?
O2 Pt1 . 1.970(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 C1 C2 . . 121.5(8) ?
C10 C1 H1 . . 119.3 ?
C2 C1 H1 . . 119.3 ?
C3 C2 C7 . . 120.5(10) ?
C3 C2 C1 . . 121.5(9) ?
C7 C2 C1 . . 117.9(9) ?
C4 C3 C2 . . 120.6(9) ?
C4 C3 H3 . . 119.7 ?
C2 C3 H3 . . 119.7 ?
C3 C4 C5 . . 119.2(9) ?
C3 C4 H4 . . 120.4 ?
C5 C4 H4 . . 120.4 ?
C6 C5 C4 . . 121.7(8) ?
C6 C5 H5 . . 119.2 ?
C4 C5 H5 . . 119.2 ?
C5 C6 C7 . . 121.2(9) ?
C5 C6 H6 . . 119.4 ?
C7 C6 H6 . . 119.4 ?
C8 C7 C6 . . 124.1(9) ?
C8 C7 C2 . . 119.2(9) ?
C6 C7 C2 . . 116.7(10) ?
C9 C8 C7 . . 121.1(9) ?
C9 C8 H8 . . 119.5 ?
C7 C8 H8 . . 119.5 ?
C8 C9 C10 . . 121.4(9) ?
C8 C9 H9 . . 119.3 ?
C10 C9 H9 . . 119.3 ?
C1 C10 C9 . . 118.8(8) ?
C1 C10 C11 . . 118.3(8) ?
C9 C10 C11 . . 122.9(8) ?
O1 C11 C12 . . 125.3(8) ?
O1 C11 C10 . . 112.5(8) ?
C12 C11 C10 . . 122.1(8) ?
C11 C12 C13 . . 128.1(8) ?
C11 C12 H12 . . 116.0 ?
C13 C12 H12 . . 116.0 ?
O2 C13 C12 . . 123.3(8) ?
O2 C13 C14 . . 114.3(8) ?
C12 C13 C14 . . 122.3(8) ?
C23 C14 C15 . . 118.3(8) ?
C23 C14 C13 . . 118.0(9) ?
C15 C14 C13 . . 123.6(8) ?
C16 C15 C14 . . 121.5(8) ?
C16 C15 H15 . . 119.3 ?
C14 C15 H15 . . 119.3 ?
C15 C16 C17 . . 121.9(8) ?
C15 C16 H16 . . 119.1 ?
C17 C16 H16 . . 119.1 ?
C18 C17 C16 . . 124.4(9) ?
C18 C17 C22 . . 118.3(9) ?
C16 C17 C22 . . 117.3(8) ?
C19 C18 C17 . . 122.4(10) ?
C19 C18 H18 . . 118.8 ?
C17 C18 H18 . . 118.8 ?
C18 C19 C20 . . 119.6(10) ?
C18 C19 H19 . . 120.2 ?
C20 C19 H19 . . 120.2 ?
C21 C20 C19 . . 120.8(10) ?
C21 C20 H20 . . 119.6 ?
C19 C20 H20 . . 119.6 ?
C20 C21 C22 . . 120.7(11) ?
C20 C21 H21 . . 119.7 ?
C22 C21 H21 . . 119.7 ?
C21 C22 C23 . . 122.4(9) ?
C21 C22 C17 . . 118.3(9) ?
C23 C22 C17 . . 119.2(8) ?
C14 C23 C22 . . 121.8(9) ?
C14 C23 H23 . . 119.1 ?
C22 C23 H23 . . 119.1 ?
C11 O1 Pt1 . . 123.8(6) ?
C13 O2 Pt1 . . 125.1(5) ?
O1 Pt1 O1 3_676 . 180.0 ?
O1 Pt1 O2 3_676 . 85.8(2) ?
O1 Pt1 O2 . . 94.2(2) ?
O1 Pt1 O2 3_676 3_676 94.2(2) ?
O1 Pt1 O2 . 3_676 85.8(2) ?
O2 Pt1 O2 . 3_676 180.0 ?

####################################################################### 
# 
# 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_global_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1984650'
loop_
_audit_author_name
_audit_author_address
'Akiko Hori'
;Shibaura Institute of Technology
Japan
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;
_audit_creation_method           'APEX3 v2018.7-2'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C46 H30 Cu O4'
_chemical_formula_sum            'C46 H30 Cu O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         710.24
_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.093(7)
_cell_length_b                   5.920(4)
_cell_length_c                   21.808(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.070(11)
_cell_angle_gamma                90
_cell_volume                     1653.0(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    187
_cell_measurement_theta_min      1.9129
_cell_measurement_theta_max      21.2077
_cell_measurement_temperature    100

_exptl_crystal_description       prismatic
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.047
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             734

_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 Goniometer'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            20850
_diffrn_reflns_av_R_equivalents  0.1166
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;
;

_reflns_number_total             2901
_reflns_number_gt                2071
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.1048
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_number_reflns         2901
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+0.5990P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.404
_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 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'
Cu Cu 0.3201 1.2651 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2018.7-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.6056(3) -0.1400(6) 0.31570(16) 0.0196(8) Uani d . . . 1 . .
H H1 0.615488 -0.236935 0.351172 0.024 Uiso calc U . R 1 . .
C C2 0.6424(3) -0.2026(6) 0.26353(16) 0.0207(8) Uani d . . . 1 . .
H H2 0.67705 -0.343593 0.263345 0.025 Uiso calc U . R 1 . .
C C3 0.6297(2) -0.0605(5) 0.20990(15) 0.0175(8) Uani d . . . 1 . .
C C4 0.6668(3) -0.1210(6) 0.15495(16) 0.0216(8) Uani d . . . 1 . .
H H4 0.702366 -0.260293 0.153591 0.026 Uiso calc U . R 1 . .
C C5 0.6514(3) 0.0213(6) 0.10418(16) 0.0276(9) Uani d . . . 1 . .
H H5 0.676073 -0.0209 0.06783 0.033 Uiso calc U . R 1 . .
C C6 0.5990(3) 0.2304(6) 0.10527(17) 0.0249(9) Uani d . . . 1 . .
H H6 0.588543 0.326513 0.069625 0.03 Uiso calc U . R 1 . .
C C7 0.5636(3) 0.2945(6) 0.15736(15) 0.0212(8) Uani d . . . 1 . .
H H7 0.529041 0.435404 0.157739 0.025 Uiso calc U . R 1 . .
C C8 0.5780(2) 0.1516(6) 0.21108(15) 0.0177(8) Uani d . . . 1 . .
C C9 0.5400(2) 0.2105(6) 0.26507(15) 0.0188(8) Uani d . . . 1 . .
H H9 0.504773 0.350484 0.265784 0.023 Uiso calc U . R 1 . .
C C10 0.5524(2) 0.0707(5) 0.31667(15) 0.0176(8) Uani d . . . 1 . .
C C11 0.5122(3) 0.1281(6) 0.37476(15) 0.0183(8) Uani d . . . 1 . .
C C12 0.4572(3) 0.3305(6) 0.37832(15) 0.0189(8) Uani d . . . 1 . .
H H12 0.45059 0.433959 0.344416 0.023 Uiso calc U . R 1 . .
C C13 0.4116(2) 0.3885(6) 0.42889(15) 0.0158(7) Uani d . . . 1 . .
C C14 0.3443(2) 0.5950(6) 0.42604(15) 0.0158(7) Uani d . . . 1 . .
C C15 0.3068(3) 0.7130(6) 0.37145(16) 0.0184(8) Uani d . . . 1 . .
H H15 0.324842 0.664143 0.333604 0.022 Uiso calc U . R 1 . .
C C16 0.2415(2) 0.9065(6) 0.37034(15) 0.0181(8) Uani d . . . 1 . .
C C17 0.2037(2) 1.0315(6) 0.31452(15) 0.0211(8) Uani d . . . 1 . .
H H17 0.219501 0.982341 0.276106 0.025 Uiso calc U . R 1 . .
C C18 0.1446(3) 1.2220(6) 0.31549(16) 0.0227(8) Uani d . . . 1 . .
H H18 0.12021 1.30464 0.277944 0.027 Uiso calc U . R 1 . .
C C19 0.1199(3) 1.2956(6) 0.37233(16) 0.0217(8) Uani d . . . 1 . .
H H19 0.079391 1.428564 0.372814 0.026 Uiso calc U . R 1 . .
C C20 0.1537(3) 1.1771(6) 0.42663(16) 0.0217(8) Uani d . . . 1 . .
H H20 0.136173 1.22851 0.464384 0.026 Uiso calc U . R 1 . .
C C21 0.2146(2) 0.9785(6) 0.42740(14) 0.0168(7) Uani d . . . 1 . .
C C22 0.2543(2) 0.8542(6) 0.48272(15) 0.0196(8) Uani d . . . 1 . .
H H22 0.237467 0.900992 0.521081 0.023 Uiso calc U . R 1 . .
C C23 0.3164(3) 0.6682(6) 0.48233(16) 0.0189(8) Uani d . . . 1 . .
H H23 0.340997 0.587283 0.520148 0.023 Uiso calc U . R 1 . .
Cu Cu1 0.5 0 0.5 0.01768(18) Uani d . P S 1 . .
O O1 0.53157(16) -0.0213(4) 0.41830(9) 0.0188(5) Uani d . . . 1 . .
O O2 0.42195(17) 0.2748(4) 0.47999(10) 0.0182(5) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.376(5) ?
C1 C10 . 1.431(5) ?
C1 H1 . 0.95 ?
C2 C3 . 1.422(5) ?
C2 H2 . 0.95 ?
C3 C8 . 1.429(5) ?
C3 C4 . 1.430(5) ?
C4 C5 . 1.372(5) ?
C4 H4 . 0.95 ?
C5 C6 . 1.418(5) ?
C5 H5 . 0.95 ?
C6 C7 . 1.368(5) ?
C6 H6 . 0.95 ?
C7 C8 . 1.425(5) ?
C7 H7 . 0.95 ?
C8 C9 . 1.415(5) ?
C9 C10 . 1.379(4) ?
C9 H9 . 0.95 ?
C10 C11 . 1.509(5) ?
C11 O1 . 1.284(4) ?
C11 C12 . 1.408(5) ?
C12 C13 . 1.402(4) ?
C12 H12 . 0.95 ?
C13 O2 . 1.285(4) ?
C13 C14 . 1.500(5) ?
C14 C15 . 1.379(4) ?
C14 C23 . 1.420(4) ?
C15 C16 . 1.426(5) ?
C15 H15 . 0.95 ?
C16 C17 . 1.422(4) ?
C16 C21 . 1.427(4) ?
C17 C18 . 1.370(5) ?
C17 H17 . 0.95 ?
C18 C19 . 1.414(5) ?
C18 H18 . 0.95 ?
C19 C20 . 1.368(5) ?
C19 H19 . 0.95 ?
C20 C21 . 1.419(5) ?
C20 H20 . 0.95 ?
C21 C22 . 1.416(4) ?
C22 C23 . 1.369(5) ?
C22 H22 . 0.95 ?
C23 H23 . 0.95 ?
Cu1 O1 . 1.916(2) ?
Cu1 O1 3_656 1.916(2) ?
Cu1 O2 . 1.922(2) ?
Cu1 O2 3_656 1.922(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C10 . . 120.2(3) ?
C2 C1 H1 . . 119.9 ?
C10 C1 H1 . . 119.9 ?
C1 C2 C3 . . 121.3(3) ?
C1 C2 H2 . . 119.4 ?
C3 C2 H2 . . 119.4 ?
C2 C3 C8 . . 118.7(3) ?
C2 C3 C4 . . 122.6(3) ?
C8 C3 C4 . . 118.7(3) ?
C5 C4 C3 . . 120.2(3) ?
C5 C4 H4 . . 119.9 ?
C3 C4 H4 . . 119.9 ?
C4 C5 C6 . . 120.9(3) ?
C4 C5 H5 . . 119.6 ?
C6 C5 H5 . . 119.6 ?
C7 C6 C5 . . 120.4(3) ?
C7 C6 H6 . . 119.8 ?
C5 C6 H6 . . 119.8 ?
C6 C7 C8 . . 120.5(3) ?
C6 C7 H7 . . 119.7 ?
C8 C7 H7 . . 119.7 ?
C9 C8 C7 . . 121.9(3) ?
C9 C8 C3 . . 118.8(3) ?
C7 C8 C3 . . 119.3(3) ?
C10 C9 C8 . . 121.9(3) ?
C10 C9 H9 . . 119.0 ?
C8 C9 H9 . . 119.0 ?
C9 C10 C1 . . 119.1(3) ?
C9 C10 C11 . . 123.2(3) ?
C1 C10 C11 . . 117.7(3) ?
O1 C11 C12 . . 124.7(3) ?
O1 C11 C10 . . 114.6(3) ?
C12 C11 C10 . . 120.7(3) ?
C13 C12 C11 . . 123.9(3) ?
C13 C12 H12 . . 118.0 ?
C11 C12 H12 . . 118.0 ?
O2 C13 C12 . . 124.7(3) ?
O2 C13 C14 . . 114.7(3) ?
C12 C13 C14 . . 120.7(3) ?
C15 C14 C23 . . 118.8(3) ?
C15 C14 C13 . . 123.3(3) ?
C23 C14 C13 . . 117.9(3) ?
C14 C15 C16 . . 121.7(3) ?
C14 C15 H15 . . 119.1 ?
C16 C15 H15 . . 119.1 ?
C17 C16 C15 . . 122.2(3) ?
C17 C16 C21 . . 119.0(3) ?
C15 C16 C21 . . 118.8(3) ?
C18 C17 C16 . . 120.8(3) ?
C18 C17 H17 . . 119.6 ?
C16 C17 H17 . . 119.6 ?
C17 C18 C19 . . 120.1(3) ?
C17 C18 H18 . . 120.0 ?
C19 C18 H18 . . 120.0 ?
C20 C19 C18 . . 120.6(3) ?
C20 C19 H19 . . 119.7 ?
C18 C19 H19 . . 119.7 ?
C19 C20 C21 . . 121.0(3) ?
C19 C20 H20 . . 119.5 ?
C21 C20 H20 . . 119.5 ?
C22 C21 C20 . . 123.1(3) ?
C22 C21 C16 . . 118.3(3) ?
C20 C21 C16 . . 118.5(3) ?
C23 C22 C21 . . 121.7(3) ?
C23 C22 H22 . . 119.2 ?
C21 C22 H22 . . 119.2 ?
C22 C23 C14 . . 120.7(3) ?
C22 C23 H23 . . 119.6 ?
C14 C23 H23 . . 119.6 ?
O1 Cu1 O1 . 3_656 180.0 ?
O1 Cu1 O2 . . 93.00(9) ?
O1 Cu1 O2 3_656 . 87.00(9) ?
O1 Cu1 O2 . 3_656 87.00(9) ?
O1 Cu1 O2 3_656 3_656 93.00(9) ?
O2 Cu1 O2 . 3_656 180.0 ?
C11 O1 Cu1 . . 126.5(2) ?
C13 O2 Cu1 . . 126.5(2) ?

####################################################################### 
# 
# 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_global_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1984651'
loop_
_audit_author_name
_audit_author_address
'Akiko Hori'
;Shibaura Institute of Technology
Japan
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;
_audit_creation_method           'APEX3 v2018.7-2'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C46 H30 O4 Pd'
_chemical_formula_sum            'C46 H30 O4 Pd'
_chemical_formula_iupac          ?
_chemical_formula_weight         753.10
_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.924(6)
_cell_length_b                   6.0389(11)
_cell_length_c                   16.287(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.919(5)
_cell_angle_gamma                90
_cell_volume                     3321.9(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    102
_cell_measurement_theta_min      3.4906
_cell_measurement_theta_max      27.7022
_cell_measurement_temperature    100

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.045
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536

_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker D8 Goniometer'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            17498
_diffrn_reflns_av_R_equivalents  0.1259
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             2927
_reflns_number_gt                2046
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1095
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_number_reflns         2927
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+6.4144P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.869
_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 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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2018.7-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.37417(13) 0.1567(8) 0.3066(3) 0.0209(11) Uani d . . . 1 . .
H H1 0.381601 0.026504 0.341036 0.025 Uiso calc U . R 1 . .
C C2 0.33403(13) 0.1859(8) 0.2539(3) 0.0202(11) Uani d . . . 1 . .
C C3 0.30447(13) 0.0248(9) 0.2493(3) 0.0232(11) Uani d . . . 1 . .
H H3 0.311436 -0.104222 0.284636 0.028 Uiso calc U . R 1 . .
C C4 0.26625(14) 0.0523(8) 0.1951(3) 0.0272(13) Uani d . . . 1 . .
H H4 0.24688 -0.057095 0.192464 0.033 Uiso calc U . R 1 . .
C C5 0.25569(14) 0.2455(9) 0.1426(3) 0.0280(12) Uani d . . . 1 . .
H H5 0.229246 0.26356 0.103958 0.034 Uiso calc U . R 1 . .
C C6 0.28307(14) 0.4051(9) 0.1470(3) 0.0272(12) Uani d . . . 1 . .
H H6 0.275288 0.5343 0.11203 0.033 Uiso calc U . R 1 . .
C C7 0.32289(13) 0.3824(8) 0.2026(3) 0.0205(11) Uani d . . . 1 . .
C C8 0.35265(13) 0.5399(8) 0.2076(3) 0.0254(12) Uani d . . . 1 . .
H H8 0.345702 0.672168 0.174301 0.03 Uiso calc U . R 1 . .
C C9 0.39107(13) 0.5073(9) 0.2590(3) 0.0226(10) Uani d . . . 1 . .
H H9 0.410274 0.617378 0.26123 0.027 Uiso calc U . R 1 . .
C C10 0.40283(13) 0.3113(8) 0.3094(3) 0.0197(11) Uani d . . . 1 . .
C C11 0.44483(13) 0.2682(8) 0.3650(3) 0.0206(11) Uani d . . . 1 . .
C C12 0.47565(13) 0.4067(8) 0.3631(3) 0.0219(11) Uani d . . . 1 . .
H H12 0.468989 0.518773 0.319536 0.026 Uiso calc U . R 1 . .
C C13 0.51503(14) 0.3992(8) 0.4178(3) 0.0196(10) Uani d . . . 1 . .
C C14 0.54489(13) 0.5668(8) 0.4131(3) 0.0205(11) Uani d . . . 1 . .
C C15 0.53425(14) 0.7642(8) 0.3617(3) 0.0194(10) Uani d . . . 1 . .
H H15 0.507384 0.78983 0.327046 0.023 Uiso calc U . R 1 . .
C C16 0.56243(14) 0.9154(8) 0.3623(3) 0.0236(11) Uani d . . . 1 . .
H H16 0.554798 1.04509 0.327598 0.028 Uiso calc U . R 1 . .
C C17 0.60256(14) 0.8850(8) 0.4128(3) 0.0215(11) Uani d . . . 1 . .
C C18 0.63293(14) 1.0377(8) 0.4148(3) 0.0265(13) Uani d . . . 1 . .
H H18 0.626118 1.169207 0.380914 0.032 Uiso calc U . R 1 . .
C C19 0.67148(14) 1.0010(10) 0.4637(3) 0.0282(11) Uani d . . . 1 . .
H H19 0.691138 1.106201 0.463718 0.034 Uiso calc U . R 1 . .
C C20 0.68234(15) 0.8061(9) 0.5146(3) 0.0315(13) Uani d . . . 1 . .
H H20 0.709302 0.779829 0.548384 0.038 Uiso calc U . R 1 . .
C C21 0.65399(14) 0.6559(9) 0.5151(3) 0.0257(12) Uani d . . . 1 . .
H H21 0.661553 0.527022 0.550315 0.031 Uiso calc U . R 1 . .
C C22 0.61391(14) 0.6871(8) 0.4648(3) 0.0209(11) Uani d . . . 1 . .
C C23 0.58390(13) 0.5327(8) 0.4626(3) 0.0212(11) Uani d . . . 1 . .
H H23 0.590986 0.40123 0.496365 0.025 Uiso calc U . R 1 . .
O O1 0.44901(9) 0.0940(5) 0.4128(2) 0.0226(8) Uani d . . . 1 . .
O O2 0.52989(9) 0.2521(5) 0.47696(19) 0.0220(7) Uani d . . . 1 . .
Pd Pd1 0.5 0 0.5 0.01978(16) Uani d . P S 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C10 . 1.379(6) ?
C1 C2 . 1.415(6) ?
C1 H1 . 0.95 ?
C2 C3 . 1.423(6) ?
C2 C7 . 1.428(7) ?
C3 C4 . 1.366(6) ?
C3 H3 . 0.95 ?
C4 C5 . 1.419(7) ?
C4 H4 . 0.95 ?
C5 C6 . 1.362(7) ?
C5 H5 . 0.95 ?
C6 C7 . 1.415(6) ?
C6 H6 . 0.95 ?
C7 C8 . 1.413(6) ?
C8 C9 . 1.363(6) ?
C8 H8 . 0.95 ?
C9 C10 . 1.420(7) ?
C9 H9 . 0.95 ?
C10 C11 . 1.494(6) ?
C11 O1 . 1.286(5) ?
C11 C12 . 1.396(6) ?
C12 C13 . 1.392(6) ?
C12 H12 . 0.95 ?
C13 O2 . 1.285(5) ?
C13 C14 . 1.496(6) ?
C14 C23 . 1.373(6) ?
C14 C15 . 1.432(6) ?
C15 C16 . 1.361(6) ?
C15 H15 . 0.95 ?
C16 C17 . 1.407(6) ?
C16 H16 . 0.95 ?
C17 C18 . 1.421(7) ?
C17 C22 . 1.441(7) ?
C18 C19 . 1.360(6) ?
C18 H18 . 0.95 ?
C19 C20 . 1.416(7) ?
C19 H19 . 0.95 ?
C20 C21 . 1.366(7) ?
C20 H20 . 0.95 ?
C21 C22 . 1.405(6) ?
C21 H21 . 0.95 ?
C22 C23 . 1.417(6) ?
C23 H23 . 0.95 ?
O1 Pd1 . 1.981(3) ?
O2 Pd1 . 1.971(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 C1 C2 . . 122.1(4) ?
C10 C1 H1 . . 119.0 ?
C2 C1 H1 . . 119.0 ?
C1 C2 C3 . . 122.3(4) ?
C1 C2 C7 . . 118.9(4) ?
C3 C2 C7 . . 118.8(4) ?
C4 C3 C2 . . 121.2(5) ?
C4 C3 H3 . . 119.4 ?
C2 C3 H3 . . 119.4 ?
C3 C4 C5 . . 119.5(5) ?
C3 C4 H4 . . 120.2 ?
C5 C4 H4 . . 120.2 ?
C6 C5 C4 . . 120.7(5) ?
C6 C5 H5 . . 119.7 ?
C4 C5 H5 . . 119.7 ?
C5 C6 C7 . . 121.3(5) ?
C5 C6 H6 . . 119.3 ?
C7 C6 H6 . . 119.3 ?
C8 C7 C6 . . 123.5(4) ?
C8 C7 C2 . . 118.1(4) ?
C6 C7 C2 . . 118.4(4) ?
C9 C8 C7 . . 121.7(5) ?
C9 C8 H8 . . 119.1 ?
C7 C8 H8 . . 119.1 ?
C8 C9 C10 . . 121.0(5) ?
C8 C9 H9 . . 119.5 ?
C10 C9 H9 . . 119.5 ?
C1 C10 C9 . . 118.2(4) ?
C1 C10 C11 . . 119.4(4) ?
C9 C10 C11 . . 122.4(4) ?
O1 C11 C12 . . 125.0(4) ?
O1 C11 C10 . . 113.3(4) ?
C12 C11 C10 . . 121.8(4) ?
C13 C12 C11 . . 127.3(4) ?
C13 C12 H12 . . 116.3 ?
C11 C12 H12 . . 116.3 ?
O2 C13 C12 . . 125.1(4) ?
O2 C13 C14 . . 112.6(4) ?
C12 C13 C14 . . 122.4(4) ?
C23 C14 C15 . . 118.9(4) ?
C23 C14 C13 . . 118.3(4) ?
C15 C14 C13 . . 122.7(4) ?
C16 C15 C14 . . 120.3(4) ?
C16 C15 H15 . . 119.8 ?
C14 C15 H15 . . 119.8 ?
C15 C16 C17 . . 121.9(5) ?
C15 C16 H16 . . 119.1 ?
C17 C16 H16 . . 119.1 ?
C16 C17 C18 . . 123.7(5) ?
C16 C17 C22 . . 118.7(4) ?
C18 C17 C22 . . 117.6(4) ?
C19 C18 C17 . . 121.9(5) ?
C19 C18 H18 . . 119.1 ?
C17 C18 H18 . . 119.1 ?
C18 C19 C20 . . 120.1(5) ?
C18 C19 H19 . . 120.0 ?
C20 C19 H19 . . 120.0 ?
C21 C20 C19 . . 119.9(5) ?
C21 C20 H20 . . 120.1 ?
C19 C20 H20 . . 120.1 ?
C20 C21 C22 . . 121.7(5) ?
C20 C21 H21 . . 119.1 ?
C22 C21 H21 . . 119.1 ?
C21 C22 C23 . . 123.1(4) ?
C21 C22 C17 . . 118.8(4) ?
C23 C22 C17 . . 118.0(4) ?
C14 C23 C22 . . 122.1(4) ?
C14 C23 H23 . . 118.9 ?
C22 C23 H23 . . 118.9 ?
C11 O1 Pd1 . . 123.9(3) ?
C13 O2 Pd1 . . 124.2(3) ?
O2 Pd1 O2 5_656 . 180.00(18) ?
O2 Pd1 O1 5_656 . 85.83(13) ?
O2 Pd1 O1 . . 94.17(13) ?
O2 Pd1 O1 5_656 5_656 94.17(13) ?
O2 Pd1 O1 . 5_656 85.83(13) ?
O1 Pd1 O1 . 5_656 180.0 ?

