# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_dm-pd-acid_mo
_database_code_depnum_ccdc_archive 'CCDC 1984975'
loop_
_audit_author_name
_audit_author_address
'Jyoti Prasad Biswas'
;IIT Bombay
India
;
_audit_update_record             
;
2020-02-19 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;
_audit_creation_date             2020-02-19
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H14 O4'
_chemical_formula_sum            'C9 H14 O4'
_chemical_formula_weight         186.20
_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                   11.3771(10)
_cell_length_b                   8.7126(6)
_cell_length_c                   10.1258(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.359(9)
_cell_angle_gamma                90
_cell_volume                     958.00(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2621
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.9700
_cell_measurement_theta_min      3.1360
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.0102
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7206
_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         2.998
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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   -110.00  70.00   1.00    8.00    --  -20.00   0.00 108.00  180
  2  ω    -39.00   2.00   1.00    8.00    --  -20.00  72.00  36.00   41
  3  ω   -110.00  53.00   1.00    8.00    --  -20.00   0.00-108.00  163
  4  ω    -64.00 -34.00   1.00    8.00    --  -20.00 -72.00  36.00   30
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0023907000
_diffrn_orient_matrix_UB_12      -0.0436562000
_diffrn_orient_matrix_UB_13      -0.0582314000
_diffrn_orient_matrix_UB_21      0.0650502000
_diffrn_orient_matrix_UB_22      -0.0044077000
_diffrn_orient_matrix_UB_23      0.0272285000
_diffrn_orient_matrix_UB_31      -0.0056252000
_diffrn_orient_matrix_UB_32      -0.0685640000
_diffrn_orient_matrix_UB_33      0.0354111000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1204
_reflns_number_total             1681
_reflns_odcompleteness_completeness 91.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.08
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.256
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1681
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.053
_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)+(0.0523P)²+0.4173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1444
_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:
 C009(H009)
2.b Secondary CH2 refined with riding coordinates:
 C007(H00A,H00B), C008(H00C,H00D), C00B(H00E,H00F)
2.c Idealised Me refined as rotating group:
 C00C(H00G,H00H,H00I), C00D(H00J,H00K,H00L)
2.d Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O001 O 0.66905(16) 0.47168(19) 0.38110(16) 0.0334(5) Uani 1 1 d . . . . .
O002 O 0.32216(17) 0.4573(2) 0.29329(19) 0.0416(5) Uani 1 1 d . . . . .
H002 H 0.286858 0.432245 0.352035 0.062 Uiso 1 1 calc GR . . . .
O003 O 0.45344(17) 0.2750(2) 0.39857(19) 0.0421(5) Uani 1 1 d . . . . .
O004 O 0.81256(18) 0.5970(2) 0.53264(19) 0.0482(6) Uani 1 1 d . . . . .
C005 C 0.4214(2) 0.3723(3) 0.3103(3) 0.0274(6) Uani 1 1 d . . . . .
C006 C 0.8238(2) 0.4340(3) 0.2047(3) 0.0291(6) Uani 1 1 d . . . . .
C007 C 0.6853(2) 0.4182(3) 0.1468(2) 0.0308(6) Uani 1 1 d . . . . .
H00A H 0.650927 0.515741 0.101153 0.037 Uiso 1 1 calc R . . . .
H00B H 0.666260 0.336805 0.075329 0.037 Uiso 1 1 calc R . . . .
C008 C 0.8484(2) 0.5588(3) 0.3153(3) 0.0332(6) Uani 1 1 d . . . . .
H00C H 0.937423 0.558856 0.366342 0.040 Uiso 1 1 calc R . . . .
H00D H 0.828426 0.659645 0.268984 0.040 Uiso 1 1 calc R . . . .
C009 C 0.6230(2) 0.3798(3) 0.2548(2) 0.0273(6) Uani 1 1 d . . . . .
H009 H 0.637764 0.268935 0.279707 0.033 Uiso 1 1 calc R . . . .
C00A C 0.7776(2) 0.5422(3) 0.4172(3) 0.0322(6) Uani 1 1 d . . . . .
C00B C 0.4866(2) 0.4074(3) 0.2055(2) 0.0304(6) Uani 1 1 d . . . . .
H00E H 0.471701 0.516267 0.177582 0.037 Uiso 1 1 calc R . . . .
H00F H 0.450320 0.343630 0.122398 0.037 Uiso 1 1 calc R . . . .
C00C C 0.8784(3) 0.4838(3) 0.0904(3) 0.0498(8) Uani 1 1 d . . . . .
H00G H 0.857460 0.407974 0.015538 0.075 Uiso 1 1 calc GR . . . .
H00H H 0.968191 0.491361 0.128350 0.075 Uiso 1 1 calc GR . . . .
H00I H 0.844671 0.584032 0.054171 0.075 Uiso 1 1 calc GR . . . .
C00D C 0.8834(3) 0.2837(3) 0.2684(4) 0.0505(8) Uani 1 1 d . . . . .
H00J H 0.853455 0.256168 0.346527 0.076 Uiso 1 1 calc GR . . . .
H00K H 0.973041 0.296201 0.300912 0.076 Uiso 1 1 calc GR . . . .
H00L H 0.861929 0.202188 0.198575 0.076 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
O001 C009 1.467(3) . ?
O001 C00A 1.329(3) . ?
O002 H002 0.8400 . ?
O002 C005 1.318(3) . ?
O003 C005 1.207(3) . ?
O004 C00A 1.214(3) . ?
C005 C00B 1.496(3) . ?
C006 C007 1.515(3) . ?
C006 C008 1.526(3) . ?
C006 C00C 1.531(3) . ?
C006 C00D 1.526(3) . ?
C007 H00A 0.9900 . ?
C007 H00B 0.9900 . ?
C007 C009 1.508(3) . ?
C008 H00C 0.9900 . ?
C008 H00D 0.9900 . ?
C008 C00A 1.494(3) . ?
C009 H009 1.0000 . ?
C009 C00B 1.501(3) . ?
C00B H00E 0.9900 . ?
C00B H00F 0.9900 . ?
C00C H00G 0.9800 . ?
C00C H00H 0.9800 . ?
C00C H00I 0.9800 . ?
C00D H00J 0.9800 . ?
C00D H00K 0.9800 . ?
C00D H00L 0.9800 . ?

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
C00A O001 C009 123.60(18) . . ?
C005 O002 H002 109.5 . . ?
O002 C005 C00B 112.3(2) . . ?
O003 C005 O002 123.3(2) . . ?
O003 C005 C00B 124.4(2) . . ?
C007 C006 C008 106.9(2) . . ?
C007 C006 C00C 110.1(2) . . ?
C007 C006 C00D 111.5(2) . . ?
C008 C006 C00C 109.0(2) . . ?
C008 C006 C00D 109.9(2) . . ?
C00D C006 C00C 109.5(2) . . ?
C006 C007 H00A 108.9 . . ?
C006 C007 H00B 108.9 . . ?
H00A C007 H00B 107.7 . . ?
C009 C007 C006 113.5(2) . . ?
C009 C007 H00A 108.9 . . ?
C009 C007 H00B 108.9 . . ?
C006 C008 H00C 108.6 . . ?
C006 C008 H00D 108.6 . . ?
H00C C008 H00D 107.5 . . ?
C00A C008 C006 114.8(2) . . ?
C00A C008 H00C 108.6 . . ?
C00A C008 H00D 108.6 . . ?
O001 C009 C007 112.86(19) . . ?
O001 C009 H009 108.5 . . ?
O001 C009 C00B 105.51(18) . . ?
C007 C009 H009 108.5 . . ?
C00B C009 C007 112.8(2) . . ?
C00B C009 H009 108.5 . . ?
O001 C00A C008 120.2(2) . . ?
O004 C00A O001 117.3(2) . . ?
O004 C00A C008 122.5(2) . . ?
C005 C00B C009 114.4(2) . . ?
C005 C00B H00E 108.7 . . ?
C005 C00B H00F 108.7 . . ?
C009 C00B H00E 108.7 . . ?
C009 C00B H00F 108.7 . . ?
H00E C00B H00F 107.6 . . ?
C006 C00C H00G 109.5 . . ?
C006 C00C H00H 109.5 . . ?
C006 C00C H00I 109.5 . . ?
H00G C00C H00H 109.5 . . ?
H00G C00C H00I 109.5 . . ?
H00H C00C H00I 109.5 . . ?
C006 C00D H00J 109.5 . . ?
C006 C00D H00K 109.5 . . ?
C006 C00D H00L 109.5 . . ?
H00J C00D H00K 109.5 . . ?
H00J C00D H00L 109.5 . . ?
H00K C00D H00L 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 1.282
_oxdiff_exptl_absorpt_empirical_full_min 0.819
####################################################################### 
# 
# 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_dm-aj-2-22_mo
_database_code_depnum_ccdc_archive 'CCDC 1984976'
loop_
_audit_author_name
_audit_author_address
'Jyoti Prasad Biswas'
;IIT Bombay
India
;
_audit_update_record             
;
2020-02-19 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;
_audit_creation_date             2020-02-19
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.22(C36 H66 O12 Pd3)'
_chemical_formula_sum            'C8 H14.67 O2.67 Pd0.67'
_chemical_formula_weight         224.46
_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'
Pd Pd -0.9988 1.0072 '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                   11.4234(4)
_cell_length_b                   12.9659(5)
_cell_length_c                   15.7183(6)
_cell_angle_alpha                90.714(3)
_cell_angle_beta                 97.035(3)
_cell_angle_gamma                107.564(4)
_cell_volume                     2199.87(15)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    11476
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.2680
_cell_measurement_theta_min      2.1640
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13411
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.051
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  19.00   1.00    8.00    --  -20.00 -72.00-108.00  129
  2  ω    -87.00  19.00   1.00    8.00    --  -20.00 -72.00 108.00  106
  3  ω    -53.00  15.00   1.00    8.00    --  -20.00  72.00  36.00   68
  4  ω    -32.00 -14.00   1.00    8.00    --  -20.00   0.00  36.00   18
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0185285000
_diffrn_orient_matrix_UB_12      -0.0049523000
_diffrn_orient_matrix_UB_13      0.0441152000
_diffrn_orient_matrix_UB_21      -0.0595681000
_diffrn_orient_matrix_UB_22      -0.0362537000
_diffrn_orient_matrix_UB_23      0.0033464000
_diffrn_orient_matrix_UB_31      0.0206316000
_diffrn_orient_matrix_UB_32      -0.0443011000
_diffrn_orient_matrix_UB_33      -0.0107543000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6699
_reflns_number_total             7723
_reflns_odcompleteness_completeness 86.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.02
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    ?
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7723
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+1.4539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0736
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B), C00M(H00F,H00G), C00R(H00K,H00L), C00T(H00P,H00Q), C00X(H00Z,
 HA), C01A(H01V,H01W)
2.b Idealised Me refined as rotating group:
 C00L(H00C,H00D,H00E), C00Q(H00H,H00I,H00J), C00S(H00M,H00N,H00O), C00U(H00R,
 H00S,H00T), C00V(H00U,H00V,H00W), C00W(H00X,H00Y,H), C00Z(H00,HB,HC),
 C012(H01A,H01B,H01C), C013(H01D,H01E,H01F), C014(H01G,H01H,H01I), C015(H01J,
 H01K,H01L), C017(H01M,H01N,H01O), C018(H01P,H01Q,H01R), C019(H01S,H01T,H01U),
 C01C(H01X,H01Y,HD), C01D(H01Z,HE,HF), C01E(H01,HG,HH), C01F(H0AA,HI,HJ)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pd2 Pd 0.22708(2) 0.45561(2) 0.85884(2) 0.01746(8) Uani 1 1 d . . . . .
Pd1 Pd 0.07089(2) 0.48577(2) 0.68624(2) 0.01762(8) Uani 1 1 d . . . . .
Pd Pd 0.36122(2) 0.55342(2) 0.70239(2) 0.01852(8) Uani 1 1 d . . . . .
O004 O 0.1072(2) 0.52202(18) 0.90187(15) 0.0211(5) Uani 1 1 d . . . . .
O005 O 0.3004(2) 0.51981(18) 0.57704(15) 0.0235(6) Uani 1 1 d . . . . .
O006 O 0.1013(2) 0.42401(19) 0.57687(16) 0.0257(6) Uani 1 1 d . . . . .
O007 O 0.3958(2) 0.41129(19) 0.70690(16) 0.0254(6) Uani 1 1 d . . . . .
O008 O -0.0166(2) 0.33289(18) 0.70897(16) 0.0243(6) Uani 1 1 d . . . . .
O009 O 0.3475(2) 0.37410(18) 0.84062(16) 0.0240(6) Uani 1 1 d . . . . .
O00A O -0.0020(2) 0.54421(19) 0.77784(15) 0.0232(6) Uani 1 1 d . . . . .
O00B O 0.3347(2) 0.69833(18) 0.69455(16) 0.0239(6) Uani 1 1 d . . . . .
O00C O 0.4811(2) 0.61266(18) 0.80902(15) 0.0236(6) Uani 1 1 d . . . . .
O00D O 0.0969(2) 0.31241(17) 0.83164(15) 0.0222(6) Uani 1 1 d . . . . .
O00F O 0.1284(2) 0.63989(18) 0.65021(16) 0.0233(6) Uani 1 1 d . . . . .
C00G C 0.5755(3) 0.8328(3) 0.9183(2) 0.0270(9) Uani 1 1 d . . . . .
C00H C 0.1967(3) 0.4605(3) 0.5410(2) 0.0220(8) Uani 1 1 d . . . . .
C00I C -0.0423(3) 0.6142(3) 0.9060(2) 0.0209(8) Uani 1 1 d . . . . .
H00A H -0.069280 0.574243 0.957006 0.025 Uiso 1 1 calc R . . . .
H00B H -0.117221 0.616911 0.868338 0.025 Uiso 1 1 calc R . . . .
C00J C 0.0389(3) 0.7308(3) 0.9350(2) 0.0214(8) Uani 1 1 d . . . . .
C00K C 0.2438(3) 0.3414(3) 0.4249(2) 0.0239(8) Uani 1 1 d . . . . .
C00L C 0.6234(4) 0.8550(3) 0.8312(3) 0.0405(11) Uani 1 1 d . . . . .
H00C H 0.701420 0.837814 0.832415 0.061 Uiso 1 1 calc GR . . . .
H00D H 0.637333 0.931567 0.819656 0.061 Uiso 1 1 calc GR . . . .
H00E H 0.561984 0.809799 0.785989 0.061 Uiso 1 1 calc GR . . . .
C00M C -0.0591(3) 0.1602(3) 0.7656(2) 0.0232(8) Uani 1 1 d . . . . .
H00F H -0.134628 0.146712 0.723375 0.028 Uiso 1 1 calc R . . . .
H00G H -0.085559 0.140478 0.822396 0.028 Uiso 1 1 calc R . . . .
C00N C 0.0172(3) 0.0871(3) 0.7400(2) 0.0247(8) Uani 1 1 d . . . . .
C00O C 0.0265(3) 0.5544(2) 0.8585(2) 0.0185(8) Uani 1 1 d . . . . .
C00P C 0.2836(4) 0.8560(3) 0.5549(3) 0.0301(9) Uani 1 1 d . . . . .
C00Q C 0.1051(4) 0.7871(3) 0.8620(2) 0.0287(9) Uani 1 1 d . . . . .
H00H H 0.159692 0.747436 0.844609 0.043 Uiso 1 1 calc GR . . . .
H00I H 0.154510 0.861370 0.881454 0.043 Uiso 1 1 calc GR . . . .
H00J H 0.043813 0.788866 0.813123 0.043 Uiso 1 1 calc GR . . . .
C00R C 0.1877(4) 0.4317(3) 0.4464(2) 0.0271(9) Uani 1 1 d . . . . .
H00K H 0.229985 0.497747 0.417932 0.033 Uiso 1 1 calc R . . . .
H00L H 0.099255 0.408710 0.421687 0.033 Uiso 1 1 calc R . . . .
C00S C 0.1340(3) 0.7296(3) 1.0125(2) 0.0279(9) Uani 1 1 d . . . . .
H00M H 0.090868 0.693340 1.059195 0.042 Uiso 1 1 calc GR . . . .
H00N H 0.182142 0.804225 1.031757 0.042 Uiso 1 1 calc GR . . . .
H00O H 0.189773 0.690628 0.996040 0.042 Uiso 1 1 calc GR . . . .
C00T C 0.2360(4) 0.8249(3) 0.6417(2) 0.0252(8) Uani 1 1 d . . . . .
H00P H 0.290303 0.876666 0.687416 0.030 Uiso 1 1 calc R . . . .
H00Q H 0.151634 0.831482 0.639445 0.030 Uiso 1 1 calc R . . . .
C00U C 0.2650(4) 0.9656(3) 0.5341(3) 0.0447(12) Uani 1 1 d . . . . .
H00R H 0.176748 0.959044 0.529954 0.067 Uiso 1 1 calc GR . . . .
H00S H 0.294817 0.987805 0.479234 0.067 Uiso 1 1 calc GR . . . .
H00T H 0.311582 1.019899 0.579619 0.067 Uiso 1 1 calc GR . . . .
C00V C 0.1175(4) 0.0835(3) 0.8135(3) 0.0370(10) Uani 1 1 d . . . . .
H00U H 0.172934 0.156992 0.828930 0.055 Uiso 1 1 calc GR . . . .
H00V H 0.165362 0.037946 0.795062 0.055 Uiso 1 1 calc GR . . . .
H00W H 0.078307 0.053143 0.863527 0.055 Uiso 1 1 calc GR . . . .
C00W C 0.0769(4) 0.1283(3) 0.6611(3) 0.0393(11) Uani 1 1 d . . . . .
H00X H 0.012842 0.131554 0.614537 0.059 Uiso 1 1 calc GR . . . .
H00Y H 0.120776 0.079141 0.643072 0.059 Uiso 1 1 calc GR . . . .
H H 0.135767 0.200864 0.674507 0.059 Uiso 1 1 calc GR . . . .
C00X C 0.5595(3) 0.7133(3) 0.9412(2) 0.0285(9) Uani 1 1 d . . . . .
H00Z H 0.638791 0.698050 0.938405 0.034 Uiso 1 1 calc R . . . .
HA H 0.540856 0.704658 1.001066 0.034 Uiso 1 1 calc R . . . .
C00Y C 0.4582(3) 0.6309(3) 0.8830(2) 0.0227(8) Uani 1 1 d . . . . .
C00Z C 0.1812(5) 0.2391(3) 0.4681(3) 0.0567(14) Uani 1 1 d . . . . .
H00 H 0.200136 0.251967 0.530594 0.085 Uiso 1 1 calc GR . . . .
HB H 0.211618 0.180215 0.450286 0.085 Uiso 1 1 calc GR . . . .
HC H 0.091373 0.218921 0.451466 0.085 Uiso 1 1 calc GR . . . .
C010 C 0.3913(3) 0.3578(3) 0.7739(3) 0.0236(8) Uani 1 1 d . . . . .
C011 C 0.0124(3) 0.2787(3) 0.7695(2) 0.0204(8) Uani 1 1 d . . . . .
C012 C 0.6704(4) 0.9059(3) 0.9880(3) 0.0415(11) Uani 1 1 d . . . . .
H01A H 0.749182 0.889969 0.989919 0.062 Uiso 1 1 calc GR . . . .
H01B H 0.639896 0.892769 1.043746 0.062 Uiso 1 1 calc GR . . . .
H01C H 0.682775 0.981927 0.975053 0.062 Uiso 1 1 calc GR . . . .
C013 C 0.4523(4) 0.8560(3) 0.9162(3) 0.0467(12) Uani 1 1 d . . . . .
H01D H 0.464396 0.932856 0.906463 0.070 Uiso 1 1 calc GR . . . .
H01E H 0.420486 0.838677 0.971101 0.070 Uiso 1 1 calc GR . . . .
H01F H 0.392837 0.811582 0.869664 0.070 Uiso 1 1 calc GR . . . .
C014 C 0.2083(5) 0.7716(3) 0.4837(3) 0.0458(12) Uani 1 1 d . . . . .
H01G H 0.225116 0.702672 0.493725 0.069 Uiso 1 1 calc GR . . . .
H01H H 0.231882 0.796895 0.427961 0.069 Uiso 1 1 calc GR . . . .
H01I H 0.119753 0.761340 0.484056 0.069 Uiso 1 1 calc GR . . . .
C015 C -0.0474(4) 0.7921(3) 0.9615(3) 0.0355(10) Uani 1 1 d . . . . .
H01J H -0.107470 0.794543 0.912016 0.053 Uiso 1 1 calc GR . . . .
H01K H 0.001416 0.866046 0.982029 0.053 Uiso 1 1 calc GR . . . .
H01L H -0.091527 0.754867 1.007540 0.053 Uiso 1 1 calc GR . . . .
C016 C 0.5825(4) 0.2934(3) 0.7706(3) 0.0325(9) Uani 1 1 d . . . . .
C017 C -0.0718(4) -0.0273(3) 0.7207(3) 0.0396(11) Uani 1 1 d . . . . .
H01M H -0.108572 -0.053916 0.772494 0.059 Uiso 1 1 calc GR . . . .
H01N H -0.026493 -0.075203 0.702657 0.059 Uiso 1 1 calc GR . . . .
H01O H -0.137536 -0.026257 0.674713 0.059 Uiso 1 1 calc GR . . . .
C018 C 0.3829(4) 0.3765(4) 0.4522(3) 0.0541(14) Uani 1 1 d . . . . .
H01P H 0.421656 0.443625 0.425049 0.081 Uiso 1 1 calc GR . . . .
H01Q H 0.416529 0.319642 0.434517 0.081 Uiso 1 1 calc GR . . . .
H01R H 0.400102 0.388737 0.514788 0.081 Uiso 1 1 calc GR . . . .
C019 C 0.2199(4) 0.3217(3) 0.3269(2) 0.0388(11) Uani 1 1 d . . . . .
H01S H 0.130480 0.296008 0.308124 0.058 Uiso 1 1 calc GR . . . .
H01T H 0.257331 0.266959 0.310152 0.058 Uiso 1 1 calc GR . . . .
H01U H 0.256758 0.389444 0.299812 0.058 Uiso 1 1 calc GR . . . .
C01A C 0.4434(3) 0.2634(3) 0.7734(3) 0.0284(9) Uani 1 1 d . . . . .
H01V H 0.400339 0.214087 0.723013 0.034 Uiso 1 1 calc R . . . .
H01W H 0.424106 0.222760 0.825442 0.034 Uiso 1 1 calc R . . . .
C01B C 0.2324(3) 0.7111(3) 0.6647(2) 0.0219(8) Uani 1 1 d . . . . .
C01C C 0.6509(4) 0.3831(3) 0.8403(3) 0.0524(14) Uani 1 1 d . . . . .
H01X H 0.627144 0.448510 0.827892 0.079 Uiso 1 1 calc GR . . . .
H01Y H 0.740488 0.399346 0.840846 0.079 Uiso 1 1 calc GR . . . .
HD H 0.628416 0.358557 0.896495 0.079 Uiso 1 1 calc GR . . . .
C01D C 0.6209(4) 0.1925(3) 0.7916(3) 0.0505(13) Uani 1 1 d . . . . .
H01Z H 0.599410 0.169346 0.848281 0.076 Uiso 1 1 calc GR . . . .
HE H 0.710490 0.209180 0.791673 0.076 Uiso 1 1 calc GR . . . .
HF H 0.577371 0.134196 0.748211 0.076 Uiso 1 1 calc GR . . . .
C01E C 0.4205(4) 0.8660(4) 0.5590(4) 0.0567(14) Uani 1 1 d . . . . .
H01 H 0.467991 0.917620 0.606132 0.085 Uiso 1 1 calc GR . . . .
HG H 0.449522 0.891756 0.504688 0.085 Uiso 1 1 calc GR . . . .
HH H 0.432156 0.795050 0.568909 0.085 Uiso 1 1 calc GR . . . .
C01F C 0.6174(5) 0.3305(4) 0.6831(3) 0.0623(15) Uani 1 1 d . . . . .
H0AA H 0.571778 0.273883 0.638877 0.093 Uiso 1 1 calc GR . . . .
HI H 0.706602 0.344248 0.683070 0.093 Uiso 1 1 calc GR . . . .
HJ H 0.596253 0.397113 0.670950 0.093 Uiso 1 1 calc GR . . . .
O1 O 0.3583(2) 0.58793(19) 0.91316(16) 0.0274(6) Uani 1 1 d . . . . .


_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
Pd2 Pd1 3.1556(4) . ?
Pd2 Pd 3.1355(4) . ?
Pd2 O004 1.999(2) . ?
Pd2 O009 2.014(2) . ?
Pd2 O00D 2.000(2) . ?
Pd2 O1 2.004(2) . ?
Pd1 Pd 3.1410(4) . ?
Pd1 O006 1.999(2) . ?
Pd1 O008 1.991(2) . ?
Pd1 O00A 1.997(2) . ?
Pd1 O00F 2.018(2) . ?
Pd O005 2.004(2) . ?
Pd O007 1.998(2) . ?
Pd O00B 1.995(2) . ?
Pd O00C 2.011(2) . ?
O004 C00O 1.257(4) . ?
O005 C00H 1.261(4) . ?
O006 C00H 1.255(4) . ?
O007 C010 1.266(4) . ?
O008 C011 1.260(4) . ?
O009 C010 1.258(4) . ?
O00A C00O 1.264(4) . ?
O00B C01B 1.264(4) . ?
O00C C00Y 1.258(4) . ?
O00D C011 1.257(4) . ?
O00F C01B 1.258(4) . ?
C00G C00L 1.533(6) . ?
C00G C00X 1.556(5) . ?
C00G C012 1.529(5) . ?
C00G C013 1.523(5) . ?
C00H C00R 1.512(5) . ?
C00I C00J 1.544(5) . ?
C00I C00O 1.507(5) . ?
C00J C00Q 1.524(5) . ?
C00J C00S 1.532(5) . ?
C00J C015 1.531(5) . ?
C00K C00R 1.547(5) . ?
C00K C00Z 1.517(5) . ?
C00K C018 1.519(5) . ?
C00K C019 1.536(5) . ?
C00M C00N 1.547(5) . ?
C00M C011 1.504(5) . ?
C00N C00V 1.538(5) . ?
C00N C00W 1.514(6) . ?
C00N C017 1.526(5) . ?
C00P C00T 1.543(5) . ?
C00P C00U 1.531(5) . ?
C00P C014 1.535(5) . ?
C00P C01E 1.524(6) . ?
C00T C01B 1.513(5) . ?
C00X C00Y 1.512(5) . ?
C00Y O1 1.261(4) . ?
C010 C01A 1.514(5) . ?
C016 C01A 1.524(5) . ?
C016 C01C 1.540(6) . ?
C016 C01D 1.527(5) . ?
C016 C01F 1.523(6) . ?

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
Pd Pd2 Pd1 59.903(9) . . ?
O004 Pd2 Pd1 78.22(7) . . ?
O004 Pd2 Pd 119.29(7) . . ?
O004 Pd2 O009 167.45(10) . . ?
O004 Pd2 O00D 92.31(10) . . ?
O004 Pd2 O1 85.46(10) . . ?
O009 Pd2 Pd1 112.79(7) . . ?
O009 Pd2 Pd 72.74(7) . . ?
O00D Pd2 Pd1 75.18(7) . . ?
O00D Pd2 Pd 114.21(7) . . ?
O00D Pd2 O009 85.11(9) . . ?
O00D Pd2 O1 167.08(10) . . ?
O1 Pd2 Pd1 116.63(7) . . ?
O1 Pd2 Pd 77.72(8) . . ?
O1 Pd2 O009 94.31(10) . . ?
Pd Pd1 Pd2 59.730(9) . . ?
O006 Pd1 Pd2 118.18(7) . . ?
O006 Pd1 Pd 76.82(7) . . ?
O006 Pd1 O00F 93.54(10) . . ?
O008 Pd1 Pd2 78.67(7) . . ?
O008 Pd1 Pd 116.85(7) . . ?
O008 Pd1 O006 85.27(10) . . ?
O008 Pd1 O00A 92.61(10) . . ?
O008 Pd1 O00F 169.06(10) . . ?
O00A Pd1 Pd2 75.65(7) . . ?
O00A Pd1 Pd 116.99(7) . . ?
O00A Pd1 O006 165.09(10) . . ?
O00A Pd1 O00F 85.74(10) . . ?
O00F Pd1 Pd2 111.26(7) . . ?
O00F Pd1 Pd 73.28(7) . . ?
Pd2 Pd Pd1 60.366(9) . . ?
O005 Pd Pd2 128.07(7) . . ?
O005 Pd Pd1 74.13(7) . . ?
O005 Pd O00C 158.36(10) . . ?
O007 Pd Pd2 79.35(8) . . ?
O007 Pd Pd1 103.03(7) . . ?
O007 Pd O005 88.41(10) . . ?
O007 Pd O00C 92.02(10) . . ?
O00B Pd Pd2 103.49(8) . . ?
O00B Pd Pd1 79.56(7) . . ?
O00B Pd O005 90.72(9) . . ?
O00B Pd O007 176.91(11) . . ?
O00B Pd O00C 87.71(9) . . ?
O00C Pd Pd2 73.10(7) . . ?
O00C Pd Pd1 126.59(7) . . ?
C00O O004 Pd2 127.9(2) . . ?
C00H O005 Pd 129.3(2) . . ?
C00H O006 Pd1 125.0(2) . . ?
C010 O007 Pd 122.6(2) . . ?
C011 O008 Pd1 127.2(2) . . ?
C010 O009 Pd2 130.3(2) . . ?
C00O O00A Pd1 131.5(2) . . ?
C01B O00B Pd 123.1(2) . . ?
C00Y O00C Pd 128.6(2) . . ?
C011 O00D Pd2 131.7(2) . . ?
C01B O00F Pd1 130.9(2) . . ?
C00L C00G C00X 110.9(3) . . ?
C012 C00G C00L 109.0(3) . . ?
C012 C00G C00X 107.6(3) . . ?
C013 C00G C00L 109.9(4) . . ?
C013 C00G C00X 109.8(3) . . ?
C013 C00G C012 109.6(3) . . ?
O005 C00H C00R 116.6(3) . . ?
O006 C00H O005 125.7(3) . . ?
O006 C00H C00R 117.8(3) . . ?
C00O C00I C00J 111.8(3) . . ?
C00Q C00J C00I 110.9(3) . . ?
C00Q C00J C00S 109.8(3) . . ?
C00Q C00J C015 109.4(3) . . ?
C00S C00J C00I 110.4(3) . . ?
C015 C00J C00I 107.2(3) . . ?
C015 C00J C00S 108.9(3) . . ?
C00Z C00K C00R 109.7(3) . . ?
C00Z C00K C018 110.5(4) . . ?
C00Z C00K C019 110.4(3) . . ?
C018 C00K C00R 111.3(3) . . ?
C018 C00K C019 108.2(4) . . ?
C019 C00K C00R 106.7(3) . . ?
C011 C00M C00N 112.7(3) . . ?
C00V C00N C00M 111.3(3) . . ?
C00W C00N C00M 109.9(3) . . ?
C00W C00N C00V 109.6(3) . . ?
C00W C00N C017 110.0(3) . . ?
C017 C00N C00M 107.6(3) . . ?
C017 C00N C00V 108.3(3) . . ?
O004 C00O O00A 126.6(3) . . ?
O004 C00O C00I 117.6(3) . . ?
O00A C00O C00I 115.8(3) . . ?
C00U C00P C00T 107.5(3) . . ?
C00U C00P C014 108.7(3) . . ?
C014 C00P C00T 110.2(3) . . ?
C01E C00P C00T 111.5(3) . . ?
C01E C00P C00U 109.2(3) . . ?
C01E C00P C014 109.6(4) . . ?
C00H C00R C00K 115.3(3) . . ?
C01B C00T C00P 113.3(3) . . ?
C00Y C00X C00G 113.9(3) . . ?
O00C C00Y C00X 116.9(3) . . ?
O00C C00Y O1 126.3(3) . . ?
O1 C00Y C00X 116.8(3) . . ?
O007 C010 C01A 116.5(3) . . ?
O009 C010 O007 127.0(3) . . ?
O009 C010 C01A 116.4(3) . . ?
O008 C011 C00M 116.5(3) . . ?
O00D C011 O008 127.1(3) . . ?
O00D C011 C00M 116.4(3) . . ?
C01A C016 C01C 109.5(3) . . ?
C01A C016 C01D 107.1(3) . . ?
C01D C016 C01C 108.4(3) . . ?
C01F C016 C01A 112.3(4) . . ?
C01F C016 C01C 109.9(4) . . ?
C01F C016 C01D 109.6(4) . . ?
C010 C01A C016 115.5(3) . . ?
O00B C01B C00T 116.2(3) . . ?
O00F C01B O00B 127.6(3) . . ?
O00F C01B C00T 116.2(3) . . ?
C00Y O1 Pd2 123.4(2) . . ?

_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 1.204
_oxdiff_exptl_absorpt_empirical_full_min 0.870
