# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_A
_database_code_depnum_ccdc_archive 'CCDC 1560179'
_audit_update_record             
;
2017-07-04 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_date             2016-10-10
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title 6642
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_cell_length_a                   7.6451(1)
_cell_length_b                   17.2164(3)
_cell_length_c                   15.4658(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.1931(17)
_cell_angle_gamma                90
_cell_volume                     2009.48(6)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Pd 0.1215 3.9337 19.3319 0.6987 15.5017 7.9893 5.2954 25.2052 0.6058 76.8986
5.2659 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C13 H13 Cl2 N4 O4 Pd2 
# Dc =      1.89 Fooo =   1184.00 Mu =    171.12 M =    572.98
# Found Formula = C20 H20.00 Cl2 N2 O2 Pd2 
# Dc =      2.00 FOOO =   1184.00 Mu =    170.48 M =    604.10

_chemical_formula_sum            'C20 H20 Cl2 N2 O2 Pd2'
_chemical_formula_moiety         'C20 H20 Cl2 N2 O2 Pd2'
_chemical_compound_source        .
_chemical_formula_weight         604.10


_cell_measurement_reflns_used    12533
_cell_measurement_theta_min      4
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            lusterous_pale_yellow
_exptl_crystal_size_min          0.06
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_max          0.10

_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    17.048

# Sheldrick geometric approximatio 0.22 0.36 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.02
_exptl_absorpt_correction_T_max  0.36
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            28588
_reflns_number_total             4191
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.0420
# Number of reflections with Friedels Law is 4191 
# Theoretical number of reflections is about 5810 


_diffrn_reflns_theta_min         3.870
_diffrn_reflns_theta_max         76.205
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        76.205
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -9
_reflns_limit_h_max              9
_reflns_limit_k_min              0
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_oxford_diffrn_Wilson_B_factor   4.22
_oxford_diffrn_Wilson_scale      0.49

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.86
_refine_diff_density_max         1.67


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         2882
_refine_ls_number_restraints     0
_refine_ls_number_parameters     260
_oxford_refine_ls_R_factor_ref   0.0601
_refine_ls_wR_factor_ref         0.1389
_refine_ls_goodness_of_fit_ref   1.0852
_refine_ls_shift/su_max          0.0005471
_refine_ls_shift/su_mean         0.0000235


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2883
_refine_ls_R_factor_all          0.0601
_refine_ls_wR_factor_all         0.1392

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2660
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_gt          0.1349

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.12P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.4834(7) 0.8286(3) 0.1316(4) 0.0578 1.0000 Uani . . . . . .
C2 C 0.4038(8) 0.8926(4) 0.0717(4) 0.0616 1.0000 Uani . . . . . .
C3 C 0.4599(8) 0.9721(4) 0.1123(5) 0.0652 1.0000 Uani . . . . . .
C4 C 0.4356(8) 0.9794(4) 0.2076(5) 0.0651 1.0000 Uani . . . . . .
C5 C 0.5159(7) 0.9119(3) 0.2629(4) 0.0591 1.0000 Uani . . . . . .
C6 C 0.5716(9) 0.9191(4) 0.3536(4) 0.0675 1.0000 Uani . . . . . .
C7 C 0.6396(9) 0.8555(4) 0.4021(4) 0.0673 1.0000 Uani . . . . . .
C8 C 0.6529(8) 0.7837(4) 0.3639(4) 0.0612 1.0000 Uani . . . . . .
C9 C 0.5984(7) 0.7749(3) 0.2753(4) 0.0574 1.0000 Uani . . . . . .
C10 C 0.5324(7) 0.8406(3) 0.2256(4) 0.0557 1.0000 Uani . . . . . .
N11 N 0.5126(6) 0.7587(3) 0.1082(3) 0.0584 1.0000 Uani . . . . . .
O12 O 0.4655(6) 0.7425(3) 0.0200(3) 0.0698 1.0000 Uani . . . . . .
Pd13 Pd 0.58383(5) 0.67936(2) 0.20286(3) 0.0550 1.0000 Uani . . . . . .
Cl14 Cl 0.5417(3) 0.56526(9) 0.10409(10) 0.0732 1.0000 Uani . . . . . .
C21 C 0.4371(9) 0.3267(4) 0.2136(5) 0.0680 1.0000 Uani . . . . . .
C22 C 0.346(2) 0.2571(8) 0.1725(10) 0.0551 0.563(13) Uani . . P 1 1 .
C23 C 0.418(2) 0.1887(8) 0.2304(12) 0.0682 0.563(13) Uani . . P 1 1 .
C122 C 0.411(3) 0.2423(14) 0.1832(16) 0.0620 0.437(13) Uani . . P 1 2 .
C123 C 0.342(3) 0.1948(14) 0.2474(17) 0.0725 0.437(13) Uani . . P 1 2 .
C24 C 0.4339(11) 0.1963(4) 0.3296(5) 0.0777 1.0000 Uani . . . . . .
C25 C 0.4957(8) 0.2751(4) 0.3659(4) 0.0640 1.0000 Uani . . . . . .
C26 C 0.5512(8) 0.2895(4) 0.4535(4) 0.0664 1.0000 Uani . . . . . .
C27 C 0.5986(8) 0.3638(4) 0.4836(4) 0.0657 1.0000 Uani . . . . . .
C28 C 0.5954(7) 0.4257(4) 0.4250(4) 0.0602 1.0000 Uani . . . . . .
C29 C 0.5465(7) 0.4126(3) 0.3363(4) 0.0558 1.0000 Uani . . . . . .
C30 C 0.4947(7) 0.3372(4) 0.3066(4) 0.0606 1.0000 Uani . . . . . .
N31 N 0.4537(7) 0.3902(3) 0.1710(3) 0.0634 1.0000 Uani . . . . . .
O32 O 0.3998(7) 0.3855(3) 0.0800(3) 0.0757 1.0000 Uani . . . . . .
Pd33 Pd 0.54455(5) 0.48591(2) 0.23719(3) 0.0566 1.0000 Uani . . . . . .
Cl34 Cl 0.6444(2) 0.59400(8) 0.32066(9) 0.0626 1.0000 Uani . . . . . .
H21 H 0.4436 0.8882 0.0156 0.0740 1.0000 Uiso R . . . . .
H22 H 0.2762 0.8883 0.0638 0.0738 1.0000 Uiso R . . . . .
H31 H 0.3898 1.0122 0.0787 0.0777 1.0000 Uiso R . . . . .
H32 H 0.5846 0.9797 0.1094 0.0778 1.0000 Uiso R . . . . .
H42 H 0.4931 1.0270 0.2309 0.0780 1.0000 Uiso R . . . . .
H41 H 0.3108 0.9815 0.2104 0.0780 1.0000 Uiso R . . . . .
H61 H 0.5638 0.9667 0.3808 0.0808 1.0000 Uiso R . . . . .
H71 H 0.6779 0.8608 0.4620 0.0808 1.0000 Uiso R . . . . .
H81 H 0.7009 0.7418 0.3988 0.0730 1.0000 Uiso R . . . . .
H242 H 0.5290 0.1594 0.3448 0.0931 1.0000 Uiso R . . . . .
H241 H 0.3351 0.1802 0.3576 0.0930 1.0000 Uiso R . . . . .
H261 H 0.5585 0.2487 0.4928 0.0800 1.0000 Uiso R . . . . .
H271 H 0.6320 0.3722 0.5430 0.0791 1.0000 Uiso R . . . . .
H281 H 0.6268 0.4751 0.4463 0.0718 1.0000 Uiso R . . . . .
H321 H 0.4281 0.4266 0.0596 0.1138 1.0000 Uiso R . . . . .
H222 H 0.2209 0.2625 0.1700 0.0659 0.563(13) Uiso R . P 1 1 .
H221 H 0.3751 0.2507 0.1142 0.0659 0.563(13) Uiso R . P 1 1 .
H231 H 0.5359 0.1778 0.2183 0.0819 0.563(13) Uiso R . P 1 1 .
H232 H 0.3417 0.1447 0.2131 0.0821 0.563(13) Uiso R . P 1 1 .
H1221 H 0.5235 0.2210 0.1730 0.0739 0.437(13) Uiso R . P 1 2 .
H1222 H 0.3284 0.2418 0.1291 0.0740 0.437(13) Uiso R . P 1 2 .
H1232 H 0.2233 0.2129 0.2511 0.0870 0.437(13) Uiso R . P 1 2 .
H1231 H 0.3380 0.1415 0.2270 0.0871 0.437(13) Uiso R . P 1 2 .
H121 H 0.5121 0.7178 -0.0155 0.1052 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.472(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.505(8) yes
C1 . C10 . 1.457(9) yes
C1 . N11 . 1.286(8) yes
C2 . C3 . 1.538(9) yes
C2 . H21 . 0.968 no
C2 . H22 . 0.966 no
C3 . C4 . 1.520(10) yes
C3 . H31 . 0.971 no
C3 . H32 . 0.970 no
C4 . C5 . 1.513(9) yes
C4 . H42 . 0.973 no
C4 . H41 . 0.962 no
C5 . C6 . 1.404(9) yes
C5 . C10 . 1.371(9) yes
C6 . C7 . 1.381(10) yes
C6 . H61 . 0.928 no
C7 . C8 . 1.380(10) yes
C7 . H71 . 0.932 no
C8 . C9 . 1.375(9) yes
C8 . H81 . 0.941 no
C9 . C10 . 1.415(9) yes
C9 . Pd13 . 1.983(6) yes
N11 . O12 . 1.382(7) yes
N11 . Pd13 . 2.012(5) yes
O12 . H121 . 0.820 no
Pd13 . Cl14 . 2.4776(16) yes
Pd13 . Cl34 . 2.3289(14) yes
Cl14 . Pd33 . 2.4677(16) yes
C21 . C22 . 1.477(17) yes
C21 . C30 . 1.447(10) yes
C21 . N31 . 1.293(9) yes
C21 . C122 . 1.53(3) yes
C21 . C30 . 1.447(10) yes
C21 . N31 . 1.293(9) yes
C22 . C23 . 1.53(2) yes
C22 . H222 . 0.959 no
C22 . H221 . 0.967 no
C23 . C24 . 1.52(2) yes
C23 . H231 . 0.969 no
C23 . H232 . 0.966 no
C122 . C123 . 1.45(4) yes
C122 . H1221 . 0.967 no
C122 . H1222 . 0.966 no
C123 . C24 . 1.35(3) yes
C123 . H1232 . 0.970 no
C123 . H1231 . 0.968 no
C24 . C25 . 1.515(10) yes
C24 . H242 . 0.966 no
C24 . H241 . 0.970 no
C24 . C25 . 1.515(10) yes
C24 . H242 . 0.966 no
C24 . H241 . 0.970 no
C25 . C26 . 1.375(10) yes
C25 . C30 . 1.408(9) yes
C26 . C27 . 1.389(10) yes
C26 . H261 . 0.925 no
C27 . C28 . 1.397(9) yes
C27 . H271 . 0.925 no
C28 . C29 . 1.382(9) yes
C28 . H281 . 0.930 no
C29 . C30 . 1.414(9) yes
C29 . Pd33 . 1.983(6) yes
N31 . O32 . 1.404(7) yes
N31 . Pd33 . 2.004(5) yes
O32 . H321 . 0.818 no
Pd33 . Cl34 . 2.3232(15) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C10 . 121.6(5) yes
C2 . C1 . N11 . 125.7(6) yes
C10 . C1 . N11 . 112.6(5) yes
C1 . C2 . C3 . 110.0(5) yes
C1 . C2 . H21 . 109.9 no
C3 . C2 . H21 . 109.2 no
C1 . C2 . H22 . 108.8 no
C3 . C2 . H22 . 109.3 no
H21 . C2 . H22 . 109.6 no
C2 . C3 . C4 . 113.5(5) yes
C2 . C3 . H31 . 108.6 no
C4 . C3 . H31 . 108.5 no
C2 . C3 . H32 . 108.3 no
C4 . C3 . H32 . 107.9 no
H31 . C3 . H32 . 110.0 no
C3 . C4 . C5 . 112.6(5) yes
C3 . C4 . H42 . 108.0 no
C5 . C4 . H42 . 108.7 no
C3 . C4 . H41 . 108.8 no
C5 . C4 . H41 . 108.7 no
H42 . C4 . H41 . 110.1 no
C4 . C5 . C6 . 121.9(5) yes
C4 . C5 . C10 . 120.4(6) yes
C6 . C5 . C10 . 117.7(5) yes
C5 . C6 . C7 . 120.0(5) yes
C5 . C6 . H61 . 120.0 no
C7 . C6 . H61 . 120.0 no
C6 . C7 . C8 . 121.6(6) yes
C6 . C7 . H71 . 119.5 no
C8 . C7 . H71 . 118.8 no
C7 . C8 . C9 . 119.6(6) yes
C7 . C8 . H81 . 119.3 no
C9 . C8 . H81 . 121.1 no
C8 . C9 . C10 . 118.5(5) yes
C8 . C9 . Pd13 . 129.4(5) yes
C10 . C9 . Pd13 . 111.9(4) yes
C1 . C10 . C9 . 116.2(5) yes
C1 . C10 . C5 . 121.4(5) yes
C9 . C10 . C5 . 122.4(6) yes
C1 . N11 . O12 . 115.9(5) yes
C1 . N11 . Pd13 . 118.0(4) yes
O12 . N11 . Pd13 . 125.3(4) yes
N11 . O12 . H121 . 133.8 no
N11 . Pd13 . C9 . 80.3(2) yes
N11 . Pd13 . Cl14 . 95.54(15) yes
C9 . Pd13 . Cl14 . 174.80(17) yes
N11 . Pd13 . Cl34 . 173.79(15) yes
C9 . Pd13 . Cl34 . 95.47(18) yes
Cl14 . Pd13 . Cl34 . 88.39(5) yes
Pd13 . Cl14 . Pd33 . 86.66(5) yes
C22 . C21 . C30 . 125.2(8) yes
C22 . C21 . N31 . 123.0(8) yes
C30 . C21 . N31 . 111.2(5) yes
C122 . C21 . C30 . 115.3(10) yes
C122 . C21 . N31 . 131.7(11) yes
C30 . C21 . N31 . 111.2(5) yes
C21 . C22 . C23 . 105.9(11) yes
C21 . C22 . H222 . 109.6 no
C23 . C22 . H222 . 111.1 no
C21 . C22 . H221 . 109.4 no
C23 . C22 . H221 . 110.3 no
H222 . C22 . H221 . 110.3 no
C22 . C23 . C24 . 119.2(12) yes
C22 . C23 . H231 . 107.0 no
C24 . C23 . H231 . 106.5 no
C22 . C23 . H232 . 107.3 no
C24 . C23 . H232 . 107.2 no
H231 . C23 . H232 . 109.5 no
C21 . C122 . C123 . 112(2) yes
C21 . C122 . H1221 . 109.7 no
C123 . C122 . H1221 . 109.2 no
C21 . C122 . H1222 . 107.9 no
C123 . C122 . H1222 . 109.0 no
H1221 . C122 . H1222 . 109.4 no
C122 . C123 . C24 . 116.1(19) yes
C122 . C123 . H1232 . 107.9 no
C24 . C123 . H1232 . 106.8 no
C122 . C123 . H1231 . 107.9 no
C24 . C123 . H1231 . 108.0 no
H1232 . C123 . H1231 . 110.1 no
C23 . C24 . C25 . 114.9(7) yes
C23 . C24 . H242 . 97.2 no
C25 . C24 . H242 . 108.7 no
C23 . C24 . H241 . 118.8 no
C25 . C24 . H241 . 108.1 no
H242 . C24 . H241 . 108.1 no
C123 . C24 . C25 . 116.9(11) yes
C123 . C24 . H242 . 118.3 no
C25 . C24 . H242 . 108.7 no
C123 . C24 . H241 . 95.1 no
C25 . C24 . H241 . 108.1 no
H242 . C24 . H241 . 108.1 no
C24 . C25 . C26 . 123.8(6) yes
C24 . C25 . C30 . 117.9(6) yes
C26 . C25 . C30 . 118.3(6) yes
C25 . C26 . C27 . 121.3(6) yes
C25 . C26 . H261 . 119.2 no
C27 . C26 . H261 . 119.5 no
C26 . C27 . C28 . 120.5(6) yes
C26 . C27 . H271 . 119.6 no
C28 . C27 . H271 . 119.9 no
C27 . C28 . C29 . 119.6(6) yes
C27 . C28 . H281 . 119.5 no
C29 . C28 . H281 . 120.9 no
C28 . C29 . C30 . 119.3(5) yes
C28 . C29 . Pd33 . 129.2(4) yes
C30 . C29 . Pd33 . 111.5(4) yes
C21 . C30 . C29 . 117.6(5) yes
C21 . C30 . C25 . 121.6(6) yes
C29 . C30 . C25 . 120.9(6) yes
C21 . N31 . O32 . 115.1(5) yes
C21 . N31 . Pd33 . 119.3(4) yes
O32 . N31 . Pd33 . 125.6(4) yes
N31 . O32 . H321 . 106.4 no
Cl14 . Pd33 . N31 . 94.17(16) yes
Cl14 . Pd33 . C29 . 174.12(17) yes
N31 . Pd33 . C29 . 80.3(2) yes
Cl14 . Pd33 . Cl34 . 88.76(5) yes
N31 . Pd33 . Cl34 . 176.85(16) yes
C29 . Pd33 . Cl34 . 96.83(17) yes
Pd13 . Cl34 . Pd33 . 93.68(5) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C8 . H81 . O12 3_565 122.28 0.941 2.543 3.147(12) yes
C22 . H221 . O12 2_665 162.5 0.967 2.573 3.507(12) yes
C122 . H221 . O12 2_665 136.9 1.068 2.573 3.432(12) yes
O12 . H121 . O32 2_665 157.20 0.820 2.197 2.970(12) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 10/10/16 at 16:08:42
#
#LIST     12                                                                    
BLOCK SCALE X'S 
CONT FIRST(U'S) UNTIL C(21) 
CONT C(24,U'S) UNTIL CL(34) 
EQUIV PART(1001, OCC) PART(1002, OCC) 
WEIGHT -1 PART(1002, OCC) 
RIDE C(22,U'S) C(122,U'S) 
RIDE C(23,U'S) C(123,U'S) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) H   (  32,X'S) 
RIDE C   (   4,X'S) H   (  42,X'S) H   (  41,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE O   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) H   (1222,X'S) 
RIDE C   ( 123,X'S) H   (1231,X'S) H   (1232,X'S) 
RIDE C   (  24,X'S) H   ( 242,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE O   (  32,X'S) H   ( 321,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 10/10/16 at 16:08:42
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
2 0 0 x .
-2 1 2 x .
-3 0 1 x .
-2 0 2 x .
