# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_jav_jc_11_0m
_database_code_depnum_ccdc_archive 'CCDC 1874939'
loop_
_audit_author_name
_audit_author_address
'Omar S?nchez Antonio'
;Cinvestav
Mexico
;


#Added by publCIF



_audit_update_record             
;
2018-10-23 deposited with the CCDC.	2020-07-23 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2018-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        4-hydroxy-1,4-bis(4-methoxyphenyl)butan-1-one
_chemical_formula_moiety         'C18 H20 O4'
_chemical_formula_sum            'C18 H20 O4'
_chemical_formula_weight         300.34
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.1124(5)
_cell_length_b                   5.2113(2)
_cell_length_c                   13.3792(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.648(2)
_cell_angle_gamma                90
_cell_volume                     773.22(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9358
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      62.29
_cell_measurement_theta_min      3.31
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.5665
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1304 before and 0.0977 after correction. The Ratio of minimum to maximum transmission is 0.7531. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ROMBO
_exptl_crystal_F_000             320
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18860
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        62.540
_diffrn_reflns_theta_max         62.540
_diffrn_reflns_theta_min         3.310
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                2127
_reflns_number_total             2456
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.174
_refine_diff_density_min         -0.127
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 817 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(14)
_refine_ls_extinction_coef       0.008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2456
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.068
_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)+(0.0713P)²+0.1608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1434
_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:
 C008(H008)
2.b Secondary CH2 refined with riding coordinates:
 C00F(H00B,H00C), C00K(H00D,H00F)
2.c Aromatic/amide H refined with riding coordinates:
 C006(H006), C007(H007), C00A(H00A), C00E(H00E), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J)
2.d Idealised Me refined as rotating group:
 C00L(H00K,H00L,H00M), C00M(H00N,H00O,H00P)
2.e Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.3506(3) 0.6167(7) 0.2002(2) 0.0892(10) Uani 1 1 d . . . . .
O002 O 0.4625(2) 0.4891(7) 0.4749(3) 0.0849(9) Uani 1 1 d . . . . .
H002 H 0.480121 0.339569 0.488020 0.127 Uiso 1 1 calc GR . . . .
O003 O 0.8553(3) 0.5534(7) 0.0071(2) 0.0916(11) Uani 1 1 d . . . . .
O004 O -0.0174(3) 0.4847(7) 0.7164(2) 0.0938(10) Uani 1 1 d . . . . .
C005 C 0.5461(3) 0.4839(9) 0.1629(3) 0.0678(9) Uani 1 1 d . . . . .
C006 C 0.1576(3) 0.6767(8) 0.5105(3) 0.0688(10) Uani 1 1 d . . . . .
H006 H 0.153106 0.803351 0.461449 0.083 Uiso 1 1 calc R . . . .
C007 C 0.5541(4) 0.6791(9) 0.0927(3) 0.0734(11) Uani 1 1 d . . . . .
H007 H 0.490064 0.792590 0.081802 0.088 Uiso 1 1 calc R . . . .
C008 C 0.3406(3) 0.5014(9) 0.4328(3) 0.0688(10) Uani 1 1 d . . . . .
H008 H 0.330919 0.660665 0.394163 0.083 Uiso 1 1 calc R . . . .
C009 C 0.2517(3) 0.5034(8) 0.5128(3) 0.0649(9) Uani 1 1 d . . . . .
C00A C 0.0699(4) 0.6669(9) 0.5792(3) 0.0736(11) Uani 1 1 d . . . . .
H00A H 0.007068 0.785046 0.575645 0.088 Uiso 1 1 calc R . . . .
C00B C 0.4326(4) 0.4620(9) 0.2168(3) 0.0702(10) Uani 1 1 d . . . . .
C00C C 0.0757(4) 0.4811(9) 0.6531(3) 0.0712(10) Uani 1 1 d . . . . .
C00D C 0.7511(4) 0.5415(9) 0.0558(3) 0.0724(11) Uani 1 1 d . . . . .
C00E C 0.6554(4) 0.7078(9) 0.0386(3) 0.0749(11) Uani 1 1 d . . . . .
H00E H 0.658860 0.837784 -0.008716 0.090 Uiso 1 1 calc R . . . .
C00F C 0.3212(4) 0.2768(9) 0.3613(3) 0.0736(11) Uani 1 1 d . . . . .
H00B H 0.244984 0.300195 0.322854 0.088 Uiso 1 1 calc R . . . .
H00C H 0.315325 0.120585 0.400089 0.088 Uiso 1 1 calc R . . . .
C00G C 0.7448(4) 0.3472(9) 0.1261(4) 0.0802(12) Uani 1 1 d . . . . .
H00G H 0.809029 0.234287 0.137327 0.096 Uiso 1 1 calc R . . . .
C00H C 0.1704(4) 0.3128(9) 0.6591(3) 0.0794(12) Uani 1 1 d . . . . .
H00H H 0.176567 0.191671 0.710239 0.095 Uiso 1 1 calc R . . . .
C00I C 0.2571(4) 0.3224(9) 0.5894(3) 0.0780(12) Uani 1 1 d . . . . .
H00I H 0.320327 0.205294 0.593884 0.094 Uiso 1 1 calc R . . . .
C00J C 0.6439(4) 0.3215(9) 0.1791(3) 0.0783(12) Uani 1 1 d . . . . .
H00J H 0.641072 0.192309 0.226826 0.094 Uiso 1 1 calc R . . . .
C00K C 0.4209(4) 0.2436(9) 0.2887(3) 0.0781(12) Uani 1 1 d . . . . .
H00D H 0.497123 0.222330 0.327289 0.094 Uiso 1 1 calc R . . . .
H00F H 0.405563 0.087387 0.250599 0.094 Uiso 1 1 calc R . . . .
C00L C -0.0344(5) 0.2592(12) 0.7737(4) 0.1012(17) Uani 1 1 d . . . . .
H00K H -0.032288 0.111356 0.731049 0.152 Uiso 1 1 calc GR . . . .
H00L H -0.111086 0.267461 0.802819 0.152 Uiso 1 1 calc GR . . . .
H00M H 0.028642 0.246476 0.825968 0.152 Uiso 1 1 calc GR . . . .
C00M C 0.8681(5) 0.7562(13) -0.0632(4) 0.1056(19) Uani 1 1 d . . . . .
H00N H 0.805164 0.743916 -0.115596 0.158 Uiso 1 1 calc GR . . . .
H00O H 0.945081 0.742470 -0.091511 0.158 Uiso 1 1 calc GR . . . .
H00P H 0.862610 0.918428 -0.029846 0.158 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 C00B 1.227(5) . ?
O002 C008 1.435(5) . ?
O003 C00D 1.366(4) . ?
O003 C00M 1.428(6) . ?
O004 C00C 1.379(4) . ?
O004 C00L 1.423(7) . ?
C005 C007 1.391(6) . ?
C005 C00B 1.497(5) . ?
C005 C00J 1.383(6) . ?
C006 C009 1.380(5) . ?
C006 C00A 1.382(5) . ?
C007 C00E 1.383(5) . ?
C008 C009 1.503(5) . ?
C008 C00F 1.518(6) . ?
C009 C00I 1.392(6) . ?
C00A C00C 1.382(6) . ?
C00B C00K 1.501(6) . ?
C00C C00H 1.368(6) . ?
C00D C00E 1.380(6) . ?
C00D C00G 1.387(6) . ?
C00F C00K 1.528(5) . ?
C00G C00J 1.370(6) . ?
C00H C00I 1.383(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
C00D O003 C00M 118.1(4) . . ?
C00C O004 C00L 116.8(4) . . ?
C007 C005 C00B 118.2(4) . . ?
C00J C005 C007 118.0(4) . . ?
C00J C005 C00B 123.7(4) . . ?
C009 C006 C00A 121.7(4) . . ?
C00E C007 C005 121.4(4) . . ?
O002 C008 C009 111.6(3) . . ?
O002 C008 C00F 107.8(3) . . ?
C009 C008 C00F 112.4(3) . . ?
C006 C009 C008 121.4(4) . . ?
C006 C009 C00I 117.2(3) . . ?
C00I C009 C008 121.4(4) . . ?
C00C C00A C006 119.9(4) . . ?
O001 C00B C005 120.2(4) . . ?
O001 C00B C00K 121.3(4) . . ?
C005 C00B C00K 118.5(4) . . ?
O004 C00C C00A 115.3(4) . . ?
C00H C00C O004 125.2(4) . . ?
C00H C00C C00A 119.5(4) . . ?
O003 C00D C00E 124.1(4) . . ?
O003 C00D C00G 115.9(4) . . ?
C00E C00D C00G 120.0(4) . . ?
C00D C00E C007 119.3(4) . . ?
C008 C00F C00K 114.1(4) . . ?
C00J C00G C00D 120.0(4) . . ?
C00C C00H C00I 120.2(4) . . ?
C00H C00I C009 121.5(4) . . ?
C00G C00J C005 121.3(4) . . ?
C00B C00K C00F 114.7(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_JAV_RG_51_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1997097'
loop_
_audit_author_name
_audit_author_address
'Omar Sanchez-Antonio'
;Cinvestav
Mexico
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
Trans-dichlorobis(2-methoxy-2-oxoethyl)azanidepalladium(II)
_chemical_name_common            GliPdCl2
_chemical_melting_point          441(2)
_chemical_formula_moiety         'C6 H14 Cl2 N2 O4 Pd'
_chemical_formula_sum            'C6 H14 Cl2 N2 O4 Pd'
_chemical_formula_weight         355.49

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.0537(3)
_cell_length_b                   12.1660(4)
_cell_length_c                   5.4933(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.5990(10)
_cell_angle_gamma                90
_cell_volume                     601.06(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9708
_cell_measurement_theta_min      2.8165
_cell_measurement_theta_max      27.8628

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_F_000             352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.984
_shelx_estimated_absorpt_T_min   0.587
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_process_details   
'SADABS-2016/2-Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23919
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.816
_diffrn_reflns_theta_max         28.033
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1443
_reflns_number_gt                1255
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  'APEX3 v2016.1--0 (Bruker AXS Inc., 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0149P)²+0.7284P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1443
_refine_ls_number_parameters     79
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0532
_refine_ls_wR_factor_gt          0.0505
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Pd01 Pd 0.000000 0.500000 0.500000 0.02918(9) Uani 1 2 d S . P . .
H1 H 0.113(3) 0.593(2) 0.169(6) 0.037(8) Uiso 1 1 d . . . . .
Cl02 Cl -0.05206(9) 0.63841(6) 0.76080(13) 0.04159(16) Uani 1 1 d . . . . .
O003 O 0.3386(3) 0.6735(2) 0.0223(4) 0.0543(6) Uani 1 1 d . . . . .
H3 H 0.113(4) 0.666(3) 0.369(6) 0.048(10) Uiso 1 1 d . . . . .
N004 N 0.1316(3) 0.6036(2) 0.3280(5) 0.0339(5) Uani 1 1 d . . . . .
O5 O 0.5273(2) 0.6103(2) 0.2835(5) 0.0569(6) Uani 1 1 d . . . . .
C006 C 0.2895(3) 0.5806(2) 0.3904(5) 0.0385(6) Uani 1 1 d . . . . .
H00A H 0.304117 0.501615 0.397589 0.046 Uiso 1 1 calc R U . . .
H00B H 0.321563 0.610200 0.551766 0.046 Uiso 1 1 calc R U . . .
C007 C 0.3846(3) 0.6287(2) 0.2092(5) 0.0394(6) Uani 1 1 d . . . . .
C008 C 0.6363(4) 0.6448(4) 0.1193(9) 0.0768(12) Uani 1 1 d . . . . .
H00C H 0.605913 0.618307 -0.043317 0.115 Uiso 1 1 calc R U . . .
H00D H 0.732158 0.615070 0.177238 0.115 Uiso 1 1 calc R U . . .
H00E H 0.641960 0.723603 0.117057 0.115 Uiso 1 1 calc R U . . .


_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
Pd01 N004 2.039(2) 3_566 ?
Pd01 N004 2.039(2) . ?
Pd01 Cl02 2.2947(7) . ?
Pd01 Cl02 2.2947(7) 3_566 ?
O003 C007 1.195(3) . ?
N004 C006 1.459(4) . ?
N004 H1 0.88(3) . ?
N004 H3 0.81(4) . ?
O5 C007 1.328(4) . ?
O5 C008 1.472(4) . ?
C006 C007 1.507(4) . ?
C006 H00A 0.9700 . ?
C006 H00B 0.9700 . ?
C008 H00C 0.9600 . ?
C008 H00D 0.9600 . ?
C008 H00E 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N004 Pd01 N004 180.00(12) 3_566 . ?
N004 Pd01 Cl02 89.52(8) 3_566 . ?
N004 Pd01 Cl02 90.48(8) . . ?
N004 Pd01 Cl02 90.48(8) 3_566 3_566 ?
N004 Pd01 Cl02 89.52(8) . 3_566 ?
Cl02 Pd01 Cl02 180.0 . 3_566 ?
C006 N004 Pd01 112.41(17) . . ?
C006 N004 H1 106(2) . . ?
Pd01 N004 H1 108(2) . . ?
C006 N004 H3 110(2) . . ?
Pd01 N004 H3 107(2) . . ?
H1 N004 H3 113(3) . . ?
C007 O5 C008 117.4(3) . . ?
N004 C006 C007 112.9(2) . . ?
N004 C006 H00A 109.0 . . ?
C007 C006 H00A 109.0 . . ?
N004 C006 H00B 109.0 . . ?
C007 C006 H00B 109.0 . . ?
H00A C006 H00B 107.8 . . ?
O003 C007 O5 124.9(3) . . ?
O003 C007 C006 125.1(3) . . ?
O5 C007 C006 109.9(2) . . ?
O5 C008 H00C 109.5 . . ?
O5 C008 H00D 109.5 . . ?
H00C C008 H00D 109.5 . . ?
O5 C008 H00E 109.5 . . ?
H00C C008 H00E 109.5 . . ?
H00D C008 H00E 109.5 . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd01 N004 C006 C007 161.1(2) . . . . ?
C008 O5 C007 O003 -2.0(5) . . . . ?
C008 O5 C007 C006 175.8(3) . . . . ?
N004 C006 C007 O003 -5.8(4) . . . . ?
N004 C006 C007 O5 176.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N004 H1 Cl02 0.88(3) 2.61(3) 3.385(3) 148(3) 1_554
N004 H3 Cl02 0.81(4) 2.84(4) 3.551(2) 147(3) 4_575
C006 H00A Cl02 0.97 2.90 3.464(3) 118.1 3_566
C006 H00A O5 0.97 2.58 3.266(4) 128.2 3_666

_refine_diff_density_max         0.333
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.073

