# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_17030104
_database_code_depnum_ccdc_archive 'CCDC 1827411'
_audit_update_record             
;
2018-03-05 deposited with the CCDC.
2018-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C26 H40 Cl2 N2 Pd), C H2 Cl2'
_chemical_formula_sum            'C27 H42 Cl4 N2 Pd'
_chemical_formula_weight         642.83

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/a
_symmetry_space_group_name_Hall  '-I 4ad'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   27.4219(2)
_cell_length_b                   27.4219(2)
_cell_length_c                   15.9884(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12022.65(19)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7614
_cell_measurement_theta_min      4.5270
_cell_measurement_theta_max      73.5880

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5312
_exptl_absorpt_coefficient_mu    8.379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1575
_exptl_absorpt_correction_T_max  0.5537
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11280
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.54
_diffrn_reflns_theta_max         66.00
_reflns_number_total             5234
_reflns_number_gt                5018
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0837P)²+90.0304P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5234
_refine_ls_number_parameters     343
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1554
_refine_ls_wR_factor_gt          0.1536
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.200
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.57803(18) 0.01428(19) 0.0739(3) 0.0220(10) Uani 1 1 d . . .
H1A H 0.5721 -0.0207 0.0857 0.026 Uiso 1 1 calc R . .
H1B H 0.5462 0.0302 0.0637 0.026 Uiso 1 1 calc R . .
C2 C 0.60281(19) 0.03779(17) 0.1476(3) 0.0223(10) Uani 1 1 d . . .
H2A H 0.5808 0.0376 0.1967 0.027 Uiso 1 1 calc R . .
H2B H 0.6328 0.0196 0.1622 0.027 Uiso 1 1 calc R . .
C3 C 0.58233(17) 0.0085(2) -0.0787(3) 0.0236(10) Uani 1 1 d . . .
C4 C 0.58717(19) -0.0386(2) -0.1131(3) 0.0280(11) Uani 1 1 d . . .
C5 C 0.5590(2) -0.0494(3) -0.1841(4) 0.0419(15) Uani 1 1 d . . .
H5 H 0.5608 -0.0811 -0.2080 0.050 Uiso 1 1 calc R . .
C6 C 0.5289(2) -0.0153(3) -0.2195(4) 0.0496(18) Uani 1 1 d . . .
H6 H 0.5110 -0.0232 -0.2687 0.060 Uiso 1 1 calc R . .
C7 C 0.5244(2) 0.0301(3) -0.1845(4) 0.0405(15) Uani 1 1 d . . .
H7 H 0.5028 0.0531 -0.2091 0.049 Uiso 1 1 calc R . .
C8 C 0.55094(18) 0.0434(2) -0.1131(3) 0.0282(11) Uani 1 1 d . . .
C9 C 0.6216(2) -0.0764(2) -0.0777(3) 0.0310(12) Uani 1 1 d . . .
H9 H 0.6175 -0.0749 -0.0181 0.037 Uiso 1 1 d R . .
C10 C 0.6099(3) -0.1293(2) -0.1018(4) 0.0463(16) Uani 1 1 d . . .
H10A H 0.5756 -0.1363 -0.0891 0.069 Uiso 1 1 calc R . .
H10B H 0.6309 -0.1515 -0.0700 0.069 Uiso 1 1 calc R . .
H10C H 0.6157 -0.1339 -0.1618 0.069 Uiso 1 1 calc R . .
C11 C 0.6747(2) -0.0649(2) -0.1031(4) 0.0405(14) Uani 1 1 d . . .
H11A H 0.6787 -0.0702 -0.1633 0.061 Uiso 1 1 calc R . .
H11B H 0.6970 -0.0864 -0.0724 0.061 Uiso 1 1 calc R . .
H11C H 0.6822 -0.0309 -0.0896 0.061 Uiso 1 1 calc R . .
C12 C 0.54317(18) 0.0947(2) -0.0791(3) 0.0284(11) Uani 1 1 d . . .
H12 H 0.5652 0.0993 -0.0331 0.034 Uiso 1 1 d R . .
C13 C 0.4904(2) 0.1029(2) -0.0501(4) 0.0338(12) Uani 1 1 d . . .
H13A H 0.4684 0.0996 -0.0980 0.051 Uiso 1 1 calc R . .
H13B H 0.4873 0.1357 -0.0264 0.051 Uiso 1 1 calc R . .
H13C H 0.4820 0.0786 -0.0076 0.051 Uiso 1 1 calc R . .
C14 C 0.5579(2) 0.1338(3) -0.1427(5) 0.0484(17) Uani 1 1 d . . .
H14A H 0.5927 0.1308 -0.1552 0.073 Uiso 1 1 calc R . .
H14B H 0.5513 0.1662 -0.1193 0.073 Uiso 1 1 calc R . .
H14C H 0.5390 0.1295 -0.1942 0.073 Uiso 1 1 calc R . .
C15 C 0.6319(2) 0.11663(19) 0.1968(3) 0.0269(11) Uani 1 1 d . . .
C16 C 0.6780(2) 0.1092(2) 0.2307(4) 0.0324(12) Uani 1 1 d . . .
C17 C 0.6889(3) 0.1332(3) 0.3053(4) 0.0492(17) Uani 1 1 d . . .
H17 H 0.7203 0.1295 0.3295 0.059 Uiso 1 1 calc R . .
C18 C 0.6553(3) 0.1618(3) 0.3440(5) 0.066(2) Uani 1 1 d . . .
H18 H 0.6634 0.1769 0.3957 0.080 Uiso 1 1 calc R . .
C19 C 0.6098(3) 0.1696(3) 0.3101(5) 0.065(2) Uani 1 1 d . . .
H19 H 0.5873 0.1904 0.3379 0.078 Uiso 1 1 calc R . .
C20 C 0.5964(2) 0.1469(2) 0.2347(4) 0.0407(15) Uani 1 1 d . . .
C21 C 0.7170(2) 0.0776(2) 0.1906(4) 0.0366(13) Uani 1 1 d . . .
H21 H 0.7073 0.0680 0.1353 0.044 Uiso 1 1 d R . .
C22 C 0.7278(3) 0.0331(3) 0.2454(5) 0.0494(18) Uani 1 1 d . . .
H22A H 0.7394 0.0440 0.3003 0.074 Uiso 1 1 calc R . .
H22B H 0.7529 0.0131 0.2187 0.074 Uiso 1 1 calc R . .
H22C H 0.6980 0.0138 0.2523 0.074 Uiso 1 1 calc R . .
C23 C 0.7635(2) 0.1071(3) 0.1737(5) 0.0533(18) Uani 1 1 d . . .
H23A H 0.7556 0.1352 0.1382 0.080 Uiso 1 1 calc R . .
H23B H 0.7874 0.0864 0.1452 0.080 Uiso 1 1 calc R . .
H23C H 0.7771 0.1186 0.2268 0.080 Uiso 1 1 calc R . .
C24 C 0.54590(19) 0.1571(3) 0.1954(4) 0.0485(17) Uani 1 1 d . . .
H24 H 0.5353 0.1272 0.1699 0.058 Uiso 1 1 d RD . .
C25 C 0.5076(3) 0.1739(4) 0.2574(6) 0.071(3) Uani 1 1 d . . .
H25A H 0.5166 0.2061 0.2793 0.106 Uiso 1 1 calc R . .
H25B H 0.5055 0.1505 0.3036 0.106 Uiso 1 1 calc R . .
H25C H 0.4759 0.1761 0.2293 0.106 Uiso 1 1 calc R . .
C26 C 0.5509(3) 0.1934(3) 0.1236(6) 0.062(2) Uani 1 1 d . . .
H26A H 0.5614 0.2251 0.1456 0.094 Uiso 1 1 calc R . .
H26B H 0.5194 0.1971 0.0955 0.094 Uiso 1 1 calc R . .
H26C H 0.5751 0.1814 0.0835 0.094 Uiso 1 1 calc R . .
Cl1 Cl 0.68115(5) 0.07349(5) -0.12393(8) 0.0328(3) Uani 1 1 d . . .
Cl2 Cl 0.68220(6) 0.16081(5) 0.02033(9) 0.0379(3) Uani 1 1 d . . .
C27 C 0.4572(11) 0.0264(10) 0.449(3) 0.178(6) Uani 0.446(5) 1 d PDU A 1
Cl3 Cl 0.4685(2) -0.0321(3) 0.4064(5) 0.100(2) Uani 0.446(5) 1 d PDU . 1
Cl4 Cl 0.4998(7) 0.0562(6) 0.5154(10) 0.222(4) Uani 0.446(5) 1 d PDU . 1
C27' C 0.4627(14) -0.0507(6) 0.5850(16) 0.182(6) Uani 0.554(5) 1 d PDU A 2
Cl3' Cl 0.4935(6) -0.0001(4) 0.5415(9) 0.216(4) Uani 0.554(5) 1 d PDU . 2
Cl4' Cl 0.46341(15) -0.1058(2) 0.5294(3) 0.0872(15) Uani 0.554(5) 1 d PDU A 2
N1 N 0.60977(15) 0.01931(16) -0.0020(2) 0.0213(9) Uani 1 1 d . . .
H1 H 0.6319 -0.0029 0.0000 0.026 Uiso 1 1 d R . .
N2 N 0.61530(14) 0.08913(14) 0.1240(2) 0.0215(8) Uani 1 1 d . . .
H2 H 0.5877 0.1000 0.1065 0.026 Uiso 1 1 d RD . .
Pd1 Pd 0.648487(12) 0.085108(13) 0.00691(2) 0.02031(16) 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
C1 N1 1.499(6) . ?
C1 C2 1.506(7) . ?
C2 N2 1.497(6) . ?
C3 C8 1.400(8) . ?
C3 C4 1.409(8) . ?
C3 N1 1.469(6) . ?
C4 C5 1.405(8) . ?
C4 C9 1.512(8) . ?
C5 C6 1.370(10) . ?
C6 C7 1.371(10) . ?
C7 C8 1.402(8) . ?
C8 C12 1.524(8) . ?
C9 C10 1.535(8) . ?
C9 C11 1.544(8) . ?
C12 C14 1.532(8) . ?
C12 C13 1.535(7) . ?
C15 C16 1.391(8) . ?
C15 C20 1.415(8) . ?
C15 N2 1.461(6) . ?
C16 C17 1.395(9) . ?
C16 C21 1.518(9) . ?
C17 C18 1.360(11) . ?
C18 C19 1.377(12) . ?
C19 C20 1.405(9) . ?
C20 C24 1.546(9) . ?
C21 C22 1.531(9) . ?
C21 C23 1.534(9) . ?
C24 C25 1.516(8) . ?
C24 C26 1.527(12) . ?
Cl1 Pd1 2.2978(12) . ?
Cl2 Pd1 2.2825(13) . ?
C27 Cl3 1.772(11) . ?
C27 Cl4 1.774(11) . ?
Cl3 Cl4 1.660(19) 9_656 ?
Cl4 Cl3 1.660(19) 9_656 ?
C27' Cl4' 1.751(11) . ?
C27' Cl3' 1.768(11) . ?
Cl3' Cl3' 1.37(3) 9_656 ?
N1 Pd1 2.098(4) . ?
N2 Pd1 2.084(4) . ?

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
N1 C1 C2 109.4(4) . . ?
N2 C2 C1 107.9(4) . . ?
C8 C3 C4 122.1(5) . . ?
C8 C3 N1 120.3(5) . . ?
C4 C3 N1 117.6(5) . . ?
C5 C4 C3 117.2(5) . . ?
C5 C4 C9 120.1(5) . . ?
C3 C4 C9 122.7(5) . . ?
C6 C5 C4 121.4(6) . . ?
C5 C6 C7 120.3(6) . . ?
C6 C7 C8 121.5(6) . . ?
C3 C8 C7 117.5(5) . . ?
C3 C8 C12 125.3(5) . . ?
C7 C8 C12 117.3(5) . . ?
C4 C9 C10 115.0(5) . . ?
C4 C9 C11 110.6(5) . . ?
C10 C9 C11 108.9(5) . . ?
C8 C12 C14 111.9(5) . . ?
C8 C12 C13 112.0(4) . . ?
C14 C12 C13 110.2(5) . . ?
C16 C15 C20 123.0(5) . . ?
C16 C15 N2 121.1(5) . . ?
C20 C15 N2 115.5(5) . . ?
C15 C16 C17 117.2(6) . . ?
C15 C16 C21 124.1(5) . . ?
C17 C16 C21 118.7(6) . . ?
C18 C17 C16 121.1(7) . . ?
C17 C18 C19 121.6(6) . . ?
C18 C19 C20 120.4(7) . . ?
C19 C20 C15 116.5(6) . . ?
C19 C20 C24 120.2(6) . . ?
C15 C20 C24 123.2(5) . . ?
C16 C21 C22 110.4(6) . . ?
C16 C21 C23 111.0(5) . . ?
C22 C21 C23 111.2(6) . . ?
C25 C24 C26 110.8(7) . . ?
C25 C24 C20 114.2(6) . . ?
C26 C24 C20 110.0(5) . . ?
Cl3 C27 Cl4 122.2(11) . . ?
Cl4 Cl3 C27 99.3(13) 9_656 . ?
Cl3 Cl4 C27 127.6(16) 9_656 . ?
Cl4' C27' Cl3' 118.1(10) . . ?
Cl3' Cl3' C27' 120.5(13) 9_656 . ?
C3 N1 C1 111.1(4) . . ?
C3 N1 Pd1 119.3(3) . . ?
C1 N1 Pd1 108.5(3) . . ?
C15 N2 C2 110.8(4) . . ?
C15 N2 Pd1 127.4(3) . . ?
C2 N2 Pd1 106.1(3) . . ?
N2 Pd1 N1 83.43(15) . . ?
N2 Pd1 Cl2 92.54(11) . . ?
N1 Pd1 Cl2 173.38(12) . . ?
N2 Pd1 Cl1 174.35(11) . . ?
N1 Pd1 Cl1 90.93(11) . . ?
Cl2 Pd1 Cl1 93.08(5) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        66.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.662
_refine_diff_density_min         -2.199
_refine_diff_density_rms         0.154
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1828564'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-05-04 downloaded from the CCDC.
;
_audit_creation_date             2016-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H28 Cl2 N2 Pd)'
_chemical_formula_sum            'C40 H56 Cl4 N4 Pd2'
_chemical_formula_weight         947.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N4 O4 Cl Pd'
_chemical_oxdiff_usercomment     dmp-2me-PdCl2
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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.5058(3)
_cell_length_b                   13.9638(3)
_cell_length_c                   21.6147(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4076.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6527
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.2800
_cell_measurement_theta_min      4.0550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16975
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.995
_diffrn_reflns_theta_min         3.417
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  20.00   1.00   27.47    --   11.80 -77.00 -60.00   78
  2  ω     13.00  53.00   1.00   27.47    --   11.80 -99.00-150.00   40
  3  ω    -20.00   9.00   1.00   27.47    --  -10.86 -99.00-180.00   29
  4  ω    -59.00 -34.00   1.00   27.47    --   11.80 -57.00-120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0383512000
_diffrn_orient_matrix_UB_12      -0.0172593000
_diffrn_orient_matrix_UB_13      0.0194433000
_diffrn_orient_matrix_UB_21      0.0353669000
_diffrn_orient_matrix_UB_22      0.0255931000
_diffrn_orient_matrix_UB_23      -0.0177621000
_diffrn_orient_matrix_UB_31      -0.0060231000
_diffrn_orient_matrix_UB_32      0.0403444000
_diffrn_orient_matrix_UB_33      0.0195778000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3630
_reflns_number_total             4414
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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         0.856
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+2.1443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0626
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), C1(H1A), C2(H2A)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C15(H15), C16(H16), C17(H17)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_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
Pd1 Pd 0.71712(2) 0.53839(2) 0.73214(2) 0.01384(6) Uani 1 1 d . . . . .
Cl1 Cl 0.83100(4) 0.52744(4) 0.81092(3) 0.02155(14) Uani 1 1 d . . . . .
Cl2 Cl 0.77300(4) 0.39998(4) 0.68607(3) 0.02514(15) Uani 1 1 d . . . . .
N1 N 0.64477(13) 0.65234(12) 0.77424(9) 0.0147(4) Uani 1 1 d . . . . .
H1 H 0.6891 0.7074 0.7693 0.018 Uiso 1 1 calc R . . . .
N2 N 0.62425(13) 0.57055(12) 0.65875(10) 0.0152(4) Uani 1 1 d . . . . .
H2 H 0.5664 0.5289 0.6638 0.018 Uiso 1 1 calc R . . . .
C1 C 0.55399(16) 0.67584(15) 0.73615(11) 0.0151(5) Uani 1 1 d . . . . .
H1A H 0.5048 0.6254 0.7430 0.018 Uiso 1 1 calc R . . . .
C2 C 0.58661(16) 0.67149(15) 0.66891(12) 0.0154(5) Uani 1 1 d . . . . .
H2A H 0.6423 0.7157 0.6635 0.019 Uiso 1 1 calc R . . . .
C3 C 0.50848(18) 0.77080(16) 0.75544(13) 0.0221(6) Uani 1 1 d . . . . .
H3A H 0.4979 0.7709 0.7994 0.033 Uiso 1 1 calc GR . . . .
H3B H 0.4463 0.7793 0.7346 0.033 Uiso 1 1 calc GR . . . .
H3C H 0.5525 0.8221 0.7445 0.033 Uiso 1 1 calc GR . . . .
C4 C 0.50727(17) 0.69769(16) 0.62214(12) 0.0193(5) Uani 1 1 d . . . . .
H4A H 0.5309 0.6844 0.5811 0.029 Uiso 1 1 calc GR . . . .
H4B H 0.4920 0.7646 0.6257 0.029 Uiso 1 1 calc GR . . . .
H4C H 0.4487 0.6606 0.6300 0.029 Uiso 1 1 calc GR . . . .
C5 C 0.62536(16) 0.64554(15) 0.84077(12) 0.0151(5) Uani 1 1 d . . . . .
C6 C 0.66856(16) 0.71447(15) 0.87941(12) 0.0186(5) Uani 1 1 d . . . . .
C7 C 0.64501(19) 0.71272(17) 0.94204(13) 0.0255(6) Uani 1 1 d . . . . .
H7 H 0.6725 0.7582 0.9684 0.031 Uiso 1 1 calc R . . . .
C8 C 0.5816(2) 0.64471(18) 0.96558(13) 0.0279(6) Uani 1 1 d . . . . .
H8 H 0.5645 0.6457 1.0072 0.033 Uiso 1 1 calc R . . . .
C9 C 0.54355(18) 0.57510(18) 0.92711(13) 0.0244(6) Uani 1 1 d . . . . .
H9 H 0.5023 0.5284 0.9437 0.029 Uiso 1 1 calc R . . . .
C10 C 0.56505(17) 0.57266(16) 0.86439(12) 0.0192(5) Uani 1 1 d . . . . .
C11 C 0.73984(18) 0.78802(17) 0.85470(13) 0.0262(6) Uani 1 1 d . . . . .
H11A H 0.7920 0.7564 0.8325 0.039 Uiso 1 1 calc GR . . . .
H11B H 0.7675 0.8238 0.8885 0.039 Uiso 1 1 calc GR . . . .
H11C H 0.7054 0.8308 0.8273 0.039 Uiso 1 1 calc GR . . . .
C12 C 0.5259(2) 0.49035(18) 0.82657(13) 0.0291(6) Uani 1 1 d . . . . .
H12A H 0.4692 0.5111 0.8033 0.044 Uiso 1 1 calc GR . . . .
H12B H 0.5070 0.4389 0.8536 0.044 Uiso 1 1 calc GR . . . .
H12C H 0.5764 0.4685 0.7987 0.044 Uiso 1 1 calc GR . . . .
C13 C 0.66253(16) 0.55029(15) 0.59665(11) 0.0156(5) Uani 1 1 d . . . . .
C14 C 0.74447(17) 0.60012(16) 0.57301(12) 0.0186(5) Uani 1 1 d . . . . .
C15 C 0.77484(18) 0.57689(18) 0.51342(13) 0.0235(6) Uani 1 1 d . . . . .
H15 H 0.8286 0.6092 0.4964 0.028 Uiso 1 1 calc R . . . .
C16 C 0.72796(19) 0.50753(19) 0.47863(13) 0.0277(6) Uani 1 1 d . . . . .
H16 H 0.7491 0.4943 0.4386 0.033 Uiso 1 1 calc R . . . .
C17 C 0.64946(19) 0.45804(17) 0.50386(13) 0.0258(6) Uani 1 1 d . . . . .
H17 H 0.6185 0.4106 0.4807 0.031 Uiso 1 1 calc R . . . .
C18 C 0.61566(17) 0.47768(16) 0.56330(12) 0.0183(5) Uani 1 1 d . . . . .
C19 C 0.53380(19) 0.41764(18) 0.59061(13) 0.0276(6) Uani 1 1 d . . . . .
H19A H 0.5575 0.3861 0.6272 0.041 Uiso 1 1 calc GR . . . .
H19B H 0.5130 0.3706 0.5609 0.041 Uiso 1 1 calc GR . . . .
H19C H 0.4788 0.4580 0.6011 0.041 Uiso 1 1 calc GR . . . .
C20 C 0.80196(18) 0.67441(18) 0.60849(14) 0.0284(7) Uani 1 1 d . . . . .
H20A H 0.7699 0.7354 0.6045 0.043 Uiso 1 1 calc GR . . . .
H20B H 0.8680 0.6785 0.5922 0.043 Uiso 1 1 calc GR . . . .
H20C H 0.8047 0.6566 0.6514 0.043 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
Pd1 Cl1 2.2996(6) . ?
Pd1 Cl2 2.3014(6) . ?
Pd1 N1 2.0773(18) . ?
Pd1 N2 2.072(2) . ?
N1 H1 0.9800 . ?
N1 C1 1.513(3) . ?
N1 C5 1.465(3) . ?
N2 H2 0.9800 . ?
N2 C2 1.514(3) . ?
N2 C13 1.466(3) . ?
C1 H1A 0.9800 . ?
C1 C2 1.520(3) . ?
C1 C3 1.520(3) . ?
C2 H2A 0.9800 . ?
C2 C4 1.518(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.402(3) . ?
C5 C10 1.400(3) . ?
C6 C7 1.391(4) . ?
C6 C11 1.506(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(4) . ?
C10 C12 1.507(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.404(3) . ?
C13 C18 1.396(3) . ?
C14 C15 1.390(4) . ?
C14 C20 1.506(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(4) . ?
C18 C19 1.508(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
Cl1 Pd1 Cl2 92.59(2) . . ?
N1 Pd1 Cl1 92.36(6) . . ?
N1 Pd1 Cl2 170.79(5) . . ?
N2 Pd1 Cl1 170.53(5) . . ?
N2 Pd1 Cl2 92.82(5) . . ?
N2 Pd1 N1 83.37(7) . . ?
Pd1 N1 H1 105.4 . . ?
C1 N1 Pd1 108.00(14) . . ?
C1 N1 H1 105.4 . . ?
C5 N1 Pd1 117.68(13) . . ?
C5 N1 H1 105.4 . . ?
C5 N1 C1 113.79(17) . . ?
Pd1 N2 H2 105.6 . . ?
C2 N2 Pd1 107.10(14) . . ?
C2 N2 H2 105.6 . . ?
C13 N2 Pd1 116.47(14) . . ?
C13 N2 H2 105.6 . . ?
C13 N2 C2 115.51(18) . . ?
N1 C1 H1A 108.2 . . ?
N1 C1 C2 106.07(18) . . ?
N1 C1 C3 111.58(19) . . ?
C2 C1 H1A 108.2 . . ?
C3 C1 H1A 108.2 . . ?
C3 C1 C2 114.48(19) . . ?
N2 C2 C1 105.85(18) . . ?
N2 C2 H2A 108.1 . . ?
N2 C2 C4 111.39(19) . . ?
C1 C2 H2A 108.1 . . ?
C4 C2 C1 114.99(19) . . ?
C4 C2 H2A 108.1 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 117.8(2) . . ?
C10 C5 N1 120.6(2) . . ?
C10 C5 C6 121.6(2) . . ?
C5 C6 C11 121.5(2) . . ?
C7 C6 C5 118.2(2) . . ?
C7 C6 C11 120.2(2) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.9(2) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 121.9(2) . . ?
C10 C9 H9 119.0 . . ?
C5 C10 C12 124.1(2) . . ?
C9 C10 C5 117.4(2) . . ?
C9 C10 C12 118.4(2) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N2 121.0(2) . . ?
C18 C13 N2 116.9(2) . . ?
C18 C13 C14 122.0(2) . . ?
C13 C14 C20 124.2(2) . . ?
C15 C14 C13 117.0(2) . . ?
C15 C14 C20 118.7(2) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.2(2) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.3(2) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.3(2) . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C19 122.3(2) . . ?
C17 C18 C13 118.1(2) . . ?
C17 C18 C19 119.5(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
Pd1 N1 C1 C2 -42.72(18) . . . . ?
Pd1 N1 C1 C3 -168.00(15) . . . . ?
Pd1 N1 C5 C6 118.58(18) . . . . ?
Pd1 N1 C5 C10 -61.8(2) . . . . ?
Pd1 N2 C2 C1 -46.89(18) . . . . ?
Pd1 N2 C2 C4 -172.55(15) . . . . ?
Pd1 N2 C13 C14 -65.2(2) . . . . ?
Pd1 N2 C13 C18 112.91(19) . . . . ?
N1 C1 C2 N2 59.4(2) . . . . ?
N1 C1 C2 C4 -177.19(17) . . . . ?
N1 C5 C6 C7 175.54(19) . . . . ?
N1 C5 C6 C11 -5.3(3) . . . . ?
N1 C5 C10 C9 -175.0(2) . . . . ?
N1 C5 C10 C12 7.5(3) . . . . ?
N2 C13 C14 C15 -179.3(2) . . . . ?
N2 C13 C14 C20 2.3(3) . . . . ?
N2 C13 C18 C17 179.0(2) . . . . ?
N2 C13 C18 C19 -4.0(3) . . . . ?
C1 N1 C5 C6 -113.6(2) . . . . ?
C1 N1 C5 C10 66.0(2) . . . . ?
C2 N2 C13 C14 61.7(3) . . . . ?
C2 N2 C13 C18 -120.1(2) . . . . ?
C3 C1 C2 N2 -177.13(18) . . . . ?
C3 C1 C2 C4 -53.7(3) . . . . ?
C5 N1 C1 C2 -175.33(17) . . . . ?
C5 N1 C1 C3 59.4(2) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C6 C5 C10 C9 4.6(3) . . . . ?
C6 C5 C10 C12 -172.9(2) . . . . ?
C6 C7 C8 C9 2.4(4) . . . . ?
C7 C8 C9 C10 -1.8(4) . . . . ?
C8 C9 C10 C5 -1.6(4) . . . . ?
C8 C9 C10 C12 176.0(2) . . . . ?
C10 C5 C6 C7 -4.1(3) . . . . ?
C10 C5 C6 C11 175.1(2) . . . . ?
C11 C6 C7 C8 -178.6(2) . . . . ?
C13 N2 C2 C1 -178.47(18) . . . . ?
C13 N2 C2 C4 55.9(2) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C14 C13 C18 C17 -2.9(3) . . . . ?
C14 C13 C18 C19 174.2(2) . . . . ?
C14 C15 C16 C17 -1.2(4) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C16 C17 C18 C13 1.0(4) . . . . ?
C16 C17 C18 C19 -176.2(2) . . . . ?
C18 C13 C14 C15 2.7(3) . . . . ?
C18 C13 C14 C20 -175.8(2) . . . . ?
C20 C14 C15 C16 178.0(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.217
_oxdiff_exptl_absorpt_empirical_full_min 0.792
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1827414'
_audit_update_record             
;
2018-03-05 deposited with the CCDC.
2018-05-04 downloaded from the CCDC.
;
_audit_creation_date             2017-03-09
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H44 Cl2 N2 Pd, H2 O'
_chemical_formula_sum            'C36 H46 Cl2 N2 O Pd'
_chemical_formula_weight         700.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Pd Cl'
_chemical_oxdiff_usercomment     anp-dipp-PdCl2
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'

_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   11.56450(10)
_cell_length_b                   21.3415(3)
_cell_length_c                   13.8095(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3408.24(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14718
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.3050
_cell_measurement_theta_min      3.8000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.8500
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27858
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.567
_diffrn_reflns_theta_min         3.437
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 21.1652
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  14.00   1.00   70.34    --  -10.40 -57.00-180.00   98
  2  ω    -36.00  55.00   1.00   70.34    --  -10.40  57.00 -30.00   91
  3  ω    -76.00  21.00   1.00   70.34    --  -10.40 -77.00  60.00   97
  4  ω    -12.00  14.00   1.00   70.34    --   11.41 -99.00 120.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0488617000
_diffrn_orient_matrix_UB_12      0.0284161000
_diffrn_orient_matrix_UB_13      0.0081240000
_diffrn_orient_matrix_UB_21      -0.0342720000
_diffrn_orient_matrix_UB_22      0.0425127000
_diffrn_orient_matrix_UB_23      -0.0017237000
_diffrn_orient_matrix_UB_31      -0.0141427000
_diffrn_orient_matrix_UB_32      -0.0048865000
_diffrn_orient_matrix_UB_33      0.0321776000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4030
_reflns_number_total             4515
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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         0.615
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²+2.2574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0638
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 O1(H1B)
2.b Ternary CH refined with riding coordinates:
 N1(H1), C1(H1A), C14(H14), C17(H17)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C11(H11), C3(H3), C4(H4), C5(H5)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C)
;
_atom_sites_solution_hydrogens   mixed
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.30047(16) 0.28652(9) 0.45699(14) 0.0185(4) Uani 1 1 d U . .
H1A H 0.2782 0.3016 0.3910 0.022 Uiso 1 1 calc R . .
C2 C 0.42519(18) 0.30472(12) 0.47620(16) 0.0299(5) Uani 1 1 d U . .
C3 C 0.4793(2) 0.36190(15) 0.4813(2) 0.0470(7) Uani 1 1 d U . .
H3 H 0.4381 0.3997 0.4702 0.056 Uiso 1 1 calc R . .
C4 C 0.5997(3) 0.3625(2) 0.5040(2) 0.0617(8) Uani 1 1 d U . .
H4 H 0.6380 0.4017 0.5096 0.074 Uiso 1 1 calc R . .
C5 C 0.6612(2) 0.3098(2) 0.5177(2) 0.0634(8) Uani 1 1 d U . .
H5 H 0.7410 0.3127 0.5333 0.076 Uiso 1 1 calc R . .
C6 C 0.6095(3) 0.2500 0.5092(3) 0.0498(9) Uani 1 2 d SU . .
C7 C 0.4897(3) 0.2500 0.4888(2) 0.0350(7) Uani 1 2 d SU . .
C8 C 0.18863(17) 0.37909(9) 0.50857(14) 0.0194(4) Uani 1 1 d U . .
C9 C 0.12068(18) 0.39271(10) 0.42694(15) 0.0224(4) Uani 1 1 d U . .
C10 C 0.09845(19) 0.45535(11) 0.40727(17) 0.0289(5) Uani 1 1 d . . .
H10 H 0.0535 0.4658 0.3520 0.035 Uiso 1 1 calc R . .
C11 C 0.1396(2) 0.50274(10) 0.46548(18) 0.0325(5) Uani 1 1 d . . .
H11 H 0.1238 0.5453 0.4499 0.039 Uiso 1 1 calc R . .
C12 C 0.2040(2) 0.48810(10) 0.54676(17) 0.0292(5) Uani 1 1 d . . .
H12 H 0.2306 0.5209 0.5876 0.035 Uiso 1 1 calc R . .
C13 C 0.23061(18) 0.42620(10) 0.56995(15) 0.0225(4) Uani 1 1 d . . .
C14 C 0.06840(19) 0.34322(11) 0.36071(16) 0.0265(5) Uani 1 1 d . . .
H14 H 0.0867 0.3011 0.3886 0.032 Uiso 1 1 calc R . .
C15 C 0.1199(2) 0.34596(12) 0.25831(17) 0.0371(6) Uani 1 1 d . . .
H15A H 0.0997 0.3860 0.2281 0.056 Uiso 1 1 calc R . .
H15B H 0.0886 0.3115 0.2194 0.056 Uiso 1 1 calc R . .
H15C H 0.2042 0.3421 0.2621 0.056 Uiso 1 1 calc R . .
C16 C -0.0636(2) 0.34934(14) 0.3548(2) 0.0412(6) Uani 1 1 d . . .
H16A H -0.0964 0.3476 0.4202 0.062 Uiso 1 1 calc R . .
H16B H -0.0950 0.3149 0.3159 0.062 Uiso 1 1 calc R . .
H16C H -0.0837 0.3894 0.3246 0.062 Uiso 1 1 calc R . .
C17 C 0.29880(19) 0.41274(10) 0.66229(16) 0.0252(4) Uani 1 1 d . . .
H17 H 0.3375 0.3731 0.6565 0.030 Uiso 1 1 d R . .
C18 C 0.2173(2) 0.40976(14) 0.74885(17) 0.0404(6) Uani 1 1 d . . .
H18A H 0.1815 0.4509 0.7587 0.061 Uiso 1 1 calc R . .
H18B H 0.2609 0.3980 0.8069 0.061 Uiso 1 1 calc R . .
H18C H 0.1570 0.3785 0.7366 0.061 Uiso 1 1 calc R . .
C19 C 0.3958(2) 0.45985(12) 0.6812(2) 0.0394(6) Uani 1 1 d . . .
H19A H 0.4443 0.4635 0.6233 0.059 Uiso 1 1 calc R . .
H19B H 0.4429 0.4455 0.7358 0.059 Uiso 1 1 calc R . .
H19C H 0.3622 0.5008 0.6965 0.059 Uiso 1 1 calc R . .
Cl1 Cl -0.03607(4) 0.17414(2) 0.62084(4) 0.02702(13) Uani 1 1 d . . .
N1 N 0.21711(14) 0.31354(7) 0.53010(11) 0.0163(3) Uani 1 1 d . . .
H1 H 0.2506 0.3129 0.5857 0.020 Uiso 1 1 d R . .
O1W O 0.3143(3) 0.2500 0.7048(2) 0.0627(10) Uani 1 2 d S . .
H1B H 0.3414 0.2174 0.7321 0.094 Uiso 1 1 d R . .
Pd1 Pd 0.088553(17) 0.2500 0.567668(14) 0.01461(7) Uani 1 2 d S . .


_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
C1 N1 1.510(2) . ?
C1 C2 1.517(3) . ?
C1 C1 1.559(4) 7_565 ?
C1 H1A 1.0000 . ?
C2 C3 1.373(4) . ?
C2 C7 1.397(3) . ?
C3 C4 1.427(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.344(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(4) . ?
C5 H5 0.9500 . ?
C6 C5 1.413(4) 7_565 ?
C6 C7 1.414(5) . ?
C7 C2 1.397(3) 7_565 ?
C8 C13 1.402(3) . ?
C8 C9 1.405(3) . ?
C8 N1 1.468(2) . ?
C9 C10 1.388(3) . ?
C9 C14 1.522(3) . ?
C10 C11 1.377(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(3) . ?
C12 H12 0.9500 . ?
C13 C17 1.527(3) . ?
C14 C16 1.534(3) . ?
C14 C15 1.535(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.524(3) . ?
C17 C19 1.528(3) . ?
C17 H17 0.9597 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Cl1 Pd1 2.2886(5) . ?
N1 Pd1 2.0780(16) . ?
N1 H1 0.8603 . ?
O1W H1B 0.8503 . ?
Pd1 N1 2.0780(16) 7_565 ?
Pd1 Cl1 2.2887(5) 7_565 ?

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
N1 C1 C2 113.09(16) . . ?
N1 C1 C1 112.44(9) . 7_565 ?
C2 C1 C1 104.84(13) . 7_565 ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
C1 C1 H1A 108.8 7_565 . ?
C3 C2 C7 119.5(2) . . ?
C3 C2 C1 132.1(2) . . ?
C7 C2 C1 108.4(2) . . ?
C2 C3 C4 117.6(3) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C5 C4 C3 122.7(3) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C5 129.0(4) 7_565 . ?
C5 C6 C7 115.5(2) 7_565 . ?
C5 C6 C7 115.5(2) . . ?
C2 C7 C2 113.5(3) 7_565 . ?
C2 C7 C6 123.25(14) 7_565 . ?
C2 C7 C6 123.25(14) . . ?
C13 C8 C9 122.05(18) . . ?
C13 C8 N1 118.91(17) . . ?
C9 C8 N1 119.04(18) . . ?
C10 C9 C8 117.4(2) . . ?
C10 C9 C14 118.49(19) . . ?
C8 C9 C14 124.11(19) . . ?
C11 C10 C9 122.0(2) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 119.6(2) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 121.3(2) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C8 117.7(2) . . ?
C12 C13 C17 118.98(19) . . ?
C8 C13 C17 123.30(18) . . ?
C9 C14 C16 111.6(2) . . ?
C9 C14 C15 111.90(19) . . ?
C16 C14 C15 109.5(2) . . ?
C9 C14 H14 107.9 . . ?
C16 C14 H14 107.9 . . ?
C15 C14 H14 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C13 110.08(18) . . ?
C18 C17 C19 110.34(19) . . ?
C13 C17 C19 113.44(19) . . ?
C18 C17 H17 108.5 . . ?
C13 C17 H17 109.7 . . ?
C19 C17 H17 104.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 N1 C1 111.82(15) . . ?
C8 N1 Pd1 120.80(12) . . ?
C1 N1 Pd1 111.99(11) . . ?
C8 N1 H1 107.3 . . ?
C1 N1 H1 107.6 . . ?
Pd1 N1 H1 95.1 . . ?
N1 Pd1 N1 81.46(9) . 7_565 ?
N1 Pd1 Cl1 172.88(5) . . ?
N1 Pd1 Cl1 93.96(5) 7_565 . ?
N1 Pd1 Cl1 93.96(5) . 7_565 ?
N1 Pd1 Cl1 172.88(5) 7_565 7_565 ?
Cl1 Pd1 Cl1 90.06(3) . 7_565 ?

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
N1 C1 C2 C3 -59.6(3) . . . . ?
C1 C1 C2 C3 177.6(2) 7_565 . . . ?
N1 C1 C2 C7 121.3(2) . . . . ?
C1 C1 C2 C7 -1.6(2) 7_565 . . . ?
C7 C2 C3 C4 -2.8(4) . . . . ?
C1 C2 C3 C4 178.2(2) . . . . ?
C2 C3 C4 C5 1.8(4) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C5 C6 C5 177.6(3) . . . 7_565 ?
C4 C5 C6 C7 -2.0(5) . . . . ?
C3 C2 C7 C2 -176.49(18) . . . 7_565 ?
C1 C2 C7 C2 2.8(4) . . . 7_565 ?
C3 C2 C7 C6 1.5(4) . . . . ?
C1 C2 C7 C6 -179.2(3) . . . . ?
C5 C6 C7 C2 -0.9(5) 7_565 . . 7_565 ?
C5 C6 C7 C2 178.7(3) . . . 7_565 ?
C5 C6 C7 C2 -178.7(3) 7_565 . . . ?
C5 C6 C7 C2 0.9(5) . . . . ?
C13 C8 C9 C10 1.6(3) . . . . ?
N1 C8 C9 C10 -178.11(18) . . . . ?
C13 C8 C9 C14 -177.1(2) . . . . ?
N1 C8 C9 C14 3.3(3) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C14 C9 C10 C11 177.9(2) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C10 C11 C12 C13 1.5(4) . . . . ?
C11 C12 C13 C8 -0.8(3) . . . . ?
C11 C12 C13 C17 -178.1(2) . . . . ?
C9 C8 C13 C12 -0.8(3) . . . . ?
N1 C8 C13 C12 178.87(18) . . . . ?
C9 C8 C13 C17 176.41(19) . . . . ?
N1 C8 C13 C17 -3.9(3) . . . . ?
C10 C9 C14 C16 -56.4(3) . . . . ?
C8 C9 C14 C16 122.2(2) . . . . ?
C10 C9 C14 C15 66.7(3) . . . . ?
C8 C9 C14 C15 -114.7(2) . . . . ?
C12 C13 C17 C18 84.2(3) . . . . ?
C8 C13 C17 C18 -93.0(2) . . . . ?
C12 C13 C17 C19 -40.0(3) . . . . ?
C8 C13 C17 C19 142.8(2) . . . . ?
C13 C8 N1 C1 -109.9(2) . . . . ?
C9 C8 N1 C1 69.8(2) . . . . ?
C13 C8 N1 Pd1 114.96(17) . . . . ?
C9 C8 N1 Pd1 -65.3(2) . . . . ?
C2 C1 N1 C8 80.5(2) . . . . ?
C1 C1 N1 C8 -161.01(11) 7_565 . . . ?
C2 C1 N1 Pd1 -140.35(15) . . . . ?
C1 C1 N1 Pd1 -21.85(11) 7_565 . . . ?
C8 N1 Pd1 N1 162.02(11) . . . 7_565 ?
C1 N1 Pd1 N1 26.99(14) . . . 7_565 ?
C8 N1 Pd1 Cl1 -147.6(3) . . . . ?
C1 N1 Pd1 Cl1 77.3(4) . . . . ?
C8 N1 Pd1 Cl1 -23.47(14) . . . 7_565 ?
C1 N1 Pd1 Cl1 -158.50(12) . . . 7_565 ?
_shelx_SHELXL_version_number     2014/7
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.289
_oxdiff_exptl_absorpt_empirical_full_min 0.721
####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1828565'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-05-04 downloaded from the CCDC.
;
_audit_creation_date             2017-03-09
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H28 Cl2 N2 Pd, H2 O'
_chemical_formula_sum            'C28 H30 Cl2 N2 O Pd'
_chemical_formula_weight         587.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Pd Cl'
_chemical_oxdiff_usercomment     anp-dmp
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'

_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/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                   14.0031(4)
_cell_length_b                   17.0473(4)
_cell_length_c                   21.8047(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.678(3)
_cell_angle_gamma                90
_cell_volume                     5078.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10218
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      32.0660
_cell_measurement_theta_min      3.6970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28792
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         3.389
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  60.00   1.00    3.00    --  -18.80   0.00 -60.00   77
  2  ω    -40.00  53.00   1.00    3.00    --  -18.80  57.00  30.00   93
  3  ω    -79.00 -42.00   1.00    3.00    --  -18.80   0.00 -60.00   37
  4  ω    -98.00 -65.00   1.00    3.00    --  -18.80 178.00-180.00   33
  5  ω    -92.00 -65.00   1.00    3.00    --  -18.80 178.00  90.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0212480000
_diffrn_orient_matrix_UB_12      0.0037017000
_diffrn_orient_matrix_UB_13      -0.0265473000
_diffrn_orient_matrix_UB_21      -0.0265018000
_diffrn_orient_matrix_UB_22      0.0352558000
_diffrn_orient_matrix_UB_23      -0.0085252000
_diffrn_orient_matrix_UB_31      0.0392645000
_diffrn_orient_matrix_UB_32      0.0217755000
_diffrn_orient_matrix_UB_33      0.0182909000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8624
_reflns_number_total             10370
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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         0.468
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         10370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²+2.0128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0769
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 O2(H2B,H2C), O1(H1B,H1C)
2.b Ternary CH refined with riding coordinates:
 N2(H2), N3(H3), N4(H4A), N1(H1), C29(H29), C2(H2A), C1(H1A), C30(H30)
2.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C9(H9), C7(H7), C32(H32), C37(H37), C33(H33), C8(H8), C35(H35),
 C36(H36), C6(H6), C4(H4), C43(H43), C51(H51), C25(H25), C23(H23), C15(H15),
 C45(H45), C5(H5), C44(H44), C53(H53), C17(H17), C24(H24), C16(H16), C52(H52)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C55(H55A,H55B,H55C), C19(H19A,H19B,H19C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C28(H28A,H28B,H28C), C56(H56A,H56B,H56C), C20(H20A,
 H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_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
Pd1 Pd 0.38678(2) 0.60602(2) 0.76285(2) 0.01709(6) Uani 1 1 d . . . . .
Pd2 Pd 0.11884(2) 0.62932(2) 0.24600(2) 0.01760(6) Uani 1 1 d . . . . .
Cl2 Cl 0.44356(5) 0.58328(4) 0.67342(3) 0.02541(15) Uani 1 1 d . . . . .
Cl1 Cl 0.53269(5) 0.56772(4) 0.82705(3) 0.02640(15) Uani 1 1 d . . . . .
Cl4 Cl -0.02833(5) 0.59220(4) 0.18327(3) 0.02715(15) Uani 1 1 d . . . . .
Cl3 Cl 0.06432(5) 0.60593(4) 0.33642(3) 0.02617(15) Uani 1 1 d . . . . .
N2 N 0.25790(14) 0.65341(12) 0.71068(9) 0.0162(4) Uani 1 1 d . . . . .
H2 H 0.2762 0.7090 0.7040 0.019 Uiso 1 1 calc R . . . .
N3 N 0.25045(14) 0.67465(12) 0.29679(9) 0.0170(4) Uani 1 1 d . . . . .
H3 H 0.2338 0.7298 0.3059 0.020 Uiso 1 1 calc R . . . .
N4 N 0.17332(14) 0.66891(12) 0.17088(9) 0.0184(5) Uani 1 1 d . . . . .
H4A H 0.1568 0.7260 0.1698 0.022 Uiso 1 1 calc R . . . .
N1 N 0.33132(15) 0.64580(12) 0.83761(9) 0.0185(5) Uani 1 1 d . . . . .
H1 H 0.3527 0.7019 0.8412 0.022 Uiso 1 1 calc R . . . .
O2 O 0.15585(17) 0.82028(12) 0.24727(10) 0.0460(6) Uani 1 1 d . . . . .
H2B H 0.1184 0.8407 0.2161 0.069 Uiso 1 1 d R . . . .
H2C H 0.1373 0.8519 0.2720 0.069 Uiso 1 1 d R . . . .
O1 O 0.35735(17) 0.79620(12) 0.76841(10) 0.0488(6) Uani 1 1 d . . . . .
H1B H 0.3832 0.8262 0.7995 0.073 Uiso 1 1 d R . . . .
H1C H 0.3430 0.8241 0.7338 0.073 Uiso 1 1 d R . . . .
C31 C 0.37206(18) 0.76528(15) 0.26077(11) 0.0183(5) Uani 1 1 d . . . . .
C29 C 0.32611(18) 0.68402(14) 0.25714(11) 0.0169(5) Uani 1 1 d . . . . .
H29 H 0.3794 0.6449 0.2718 0.020 Uiso 1 1 calc R . . . .
C10 C 0.13098(18) 0.74174(15) 0.74102(11) 0.0181(5) Uani 1 1 d . . . . .
C2 C 0.18013(18) 0.66181(14) 0.74848(11) 0.0175(5) Uani 1 1 d . . . . .
H2A H 0.1290 0.6208 0.7343 0.021 Uiso 1 1 calc R . . . .
C1 C 0.22077(18) 0.65257(15) 0.82093(11) 0.0189(5) Uani 1 1 d . . . . .
H1A H 0.1913 0.6049 0.8362 0.023 Uiso 1 1 calc R . . . .
C30 C 0.28351(18) 0.67004(15) 0.18577(11) 0.0190(5) Uani 1 1 d . . . . .
H30 H 0.3090 0.6196 0.1723 0.023 Uiso 1 1 calc R . . . .
C41 C 0.29358(18) 0.64240(15) 0.35882(11) 0.0187(5) Uani 1 1 d . . . . .
C21 C 0.21586(18) 0.62573(15) 0.64691(11) 0.0203(6) Uani 1 1 d . . . . .
C11 C 0.13829(18) 0.77423(15) 0.80083(11) 0.0186(5) Uani 1 1 d . . . . .
C42 C 0.32613(19) 0.56458(15) 0.36379(12) 0.0231(6) Uani 1 1 d . . . . .
C39 C 0.36534(17) 0.79241(15) 0.19924(11) 0.0180(5) Uani 1 1 d . . . . .
C38 C 0.32076(18) 0.73830(15) 0.15305(11) 0.0215(6) Uani 1 1 d . . . . .
C22 C 0.17956(19) 0.54924(16) 0.63799(12) 0.0246(6) Uani 1 1 d . . . . .
C3 C 0.18619(19) 0.72505(15) 0.84974(12) 0.0217(6) Uani 1 1 d . . . . .
C14 C 0.34074(19) 0.54124(16) 0.91795(12) 0.0255(6) Uani 1 1 d . . . . .
C34 C 0.44876(19) 0.91188(15) 0.23662(13) 0.0241(6) Uani 1 1 d . . . . .
H34 H 0.4731 0.9624 0.2299 0.029 Uiso 1 1 calc R . . . .
C9 C 0.08117(18) 0.78142(15) 0.68936(12) 0.0226(6) Uani 1 1 d . . . . .
H9 H 0.0721 0.7592 0.6485 0.027 Uiso 1 1 calc R . . . .
C46 C 0.30034(19) 0.69029(16) 0.41170(12) 0.0245(6) Uani 1 1 d . . . . .
C7 C 0.05202(19) 0.88967(15) 0.75663(13) 0.0238(6) Uani 1 1 d . . . . .
H7 H 0.0265 0.9406 0.7605 0.029 Uiso 1 1 calc R . . . .
C40 C 0.40377(18) 0.86485(15) 0.18488(12) 0.0211(6) Uani 1 1 d . . . . .
C49 C 0.13259(19) 0.64458(16) 0.10607(12) 0.0226(6) Uani 1 1 d . . . . .
C32 C 0.42070(19) 0.80978(15) 0.31008(12) 0.0229(6) Uani 1 1 d . . . . .
H32 H 0.4298 0.7913 0.3521 0.028 Uiso 1 1 calc R . . . .
C26 C 0.21196(19) 0.67740(17) 0.59649(12) 0.0268(6) Uani 1 1 d . . . . .
C27 C 0.1920(2) 0.48912(15) 0.68945(13) 0.0287(6) Uani 1 1 d . . . . .
H27A H 0.2581 0.4931 0.7159 0.043 Uiso 1 1 calc GR . . . .
H27B H 0.1824 0.4366 0.6709 0.043 Uiso 1 1 calc GR . . . .
H27C H 0.1438 0.4985 0.7151 0.043 Uiso 1 1 calc GR . . . .
C50 C 0.1474(2) 0.56845(16) 0.08668(12) 0.0268(6) Uani 1 1 d . . . . .
C55 C 0.1967(2) 0.50469(16) 0.12991(13) 0.0314(7) Uani 1 1 d . . . . .
H55A H 0.2674 0.5063 0.1324 0.047 Uiso 1 1 calc GR . . . .
H55B H 0.1709 0.4536 0.1136 0.047 Uiso 1 1 calc GR . . . .
H55C H 0.1840 0.5126 0.1719 0.047 Uiso 1 1 calc GR . . . .
C19 C 0.2919(2) 0.48179(16) 0.87075(13) 0.0321(7) Uani 1 1 d . . . . .
H19A H 0.2209 0.4842 0.8668 0.048 Uiso 1 1 calc GR . . . .
H19B H 0.3156 0.4292 0.8847 0.048 Uiso 1 1 calc GR . . . .
H19C H 0.3073 0.4930 0.8299 0.048 Uiso 1 1 calc GR . . . .
C37 C 0.3168(2) 0.75474(18) 0.09100(12) 0.0311(7) Uani 1 1 d . . . . .
H37 H 0.2894 0.7182 0.0591 0.037 Uiso 1 1 calc R . . . .
C12 C 0.09898(18) 0.84777(15) 0.81093(12) 0.0220(6) Uani 1 1 d . . . . .
C47 C 0.3100(2) 0.50897(15) 0.30907(12) 0.0280(6) Uani 1 1 d . . . . .
H47A H 0.2418 0.5124 0.2858 0.042 Uiso 1 1 calc GR . . . .
H47B H 0.3241 0.4553 0.3245 0.042 Uiso 1 1 calc GR . . . .
H47C H 0.3535 0.5230 0.2812 0.042 Uiso 1 1 calc GR . . . .
C33 C 0.45710(19) 0.88392(15) 0.29705(12) 0.0245(6) Uani 1 1 d . . . . .
H33 H 0.4886 0.9158 0.3313 0.029 Uiso 1 1 calc R . . . .
C8 C 0.04338(19) 0.85659(15) 0.69833(13) 0.0243(6) Uani 1 1 d . . . . .
H8 H 0.0107 0.8853 0.6625 0.029 Uiso 1 1 calc R . . . .
C48 C 0.2553(2) 0.77057(17) 0.40794(13) 0.0319(7) Uani 1 1 d . . . . .
H48A H 0.2789 0.8019 0.3766 0.048 Uiso 1 1 calc GR . . . .
H48B H 0.2737 0.7962 0.4491 0.048 Uiso 1 1 calc GR . . . .
H48C H 0.1839 0.7660 0.3957 0.048 Uiso 1 1 calc GR . . . .
C13 C 0.36529(19) 0.61691(16) 0.90203(12) 0.0225(6) Uani 1 1 d . . . . .
C35 C 0.3960(2) 0.88154(17) 0.12019(13) 0.0308(7) Uani 1 1 d . . . . .
H35 H 0.4195 0.9301 0.1079 0.037 Uiso 1 1 calc R . . . .
C54 C 0.0801(2) 0.70069(18) 0.06536(13) 0.0296(7) Uani 1 1 d . . . . .
C36 C 0.3548(2) 0.82777(19) 0.07542(13) 0.0367(7) Uani 1 1 d . . . . .
H36 H 0.3513 0.8397 0.0324 0.044 Uiso 1 1 calc R . . . .
C6 C 0.1091(2) 0.87075(17) 0.87465(13) 0.0326(7) Uani 1 1 d . . . . .
H6 H 0.0848 0.9202 0.8843 0.039 Uiso 1 1 calc R . . . .
C28 C 0.2611(2) 0.75627(17) 0.60501(14) 0.0340(7) Uani 1 1 d . . . . .
H28A H 0.2362 0.7865 0.6364 0.051 Uiso 1 1 calc GR . . . .
H28B H 0.2473 0.7845 0.5649 0.051 Uiso 1 1 calc GR . . . .
H28C H 0.3320 0.7492 0.6193 0.051 Uiso 1 1 calc GR . . . .
C4 C 0.1923(2) 0.74791(18) 0.91061(13) 0.0344(7) Uani 1 1 d . . . . .
H4 H 0.2219 0.7148 0.9445 0.041 Uiso 1 1 calc R . . . .
C18 C 0.4214(2) 0.66768(18) 0.94624(13) 0.0305(7) Uani 1 1 d . . . . .
C43 C 0.3709(2) 0.53702(18) 0.42359(13) 0.0324(7) Uani 1 1 d . . . . .
H43 H 0.3944 0.4846 0.4283 0.039 Uiso 1 1 calc R . . . .
C51 C 0.1101(2) 0.55079(19) 0.02345(14) 0.0390(8) Uani 1 1 d . . . . .
H51 H 0.1201 0.4998 0.0084 0.047 Uiso 1 1 calc R . . . .
C56 C 0.0634(2) 0.78246(18) 0.08687(14) 0.0413(8) Uani 1 1 d . . . . .
H56A H 0.0231 0.7802 0.1183 0.062 Uiso 1 1 calc GR . . . .
H56B H 0.0298 0.8137 0.0508 0.062 Uiso 1 1 calc GR . . . .
H56C H 0.1266 0.8068 0.1055 0.062 Uiso 1 1 calc GR . . . .
C25 C 0.1637(2) 0.6526(2) 0.53687(13) 0.0359(8) Uani 1 1 d . . . . .
H25 H 0.1582 0.6873 0.5022 0.043 Uiso 1 1 calc R . . . .
C23 C 0.1329(2) 0.52741(19) 0.57690(13) 0.0352(7) Uani 1 1 d . . . . .
H23 H 0.1069 0.4760 0.5694 0.042 Uiso 1 1 calc R . . . .
C15 C 0.3685(2) 0.51958(19) 0.98121(13) 0.0372(7) Uani 1 1 d . . . . .
H15 H 0.3508 0.4691 0.9935 0.045 Uiso 1 1 calc R . . . .
C45 C 0.3466(2) 0.65964(19) 0.46979(13) 0.0330(7) Uani 1 1 d . . . . .
H45 H 0.3539 0.6917 0.5062 0.040 Uiso 1 1 calc R . . . .
C20 C 0.4522(2) 0.74722(19) 0.92804(15) 0.0455(9) Uani 1 1 d . . . . .
H20A H 0.4942 0.7412 0.8978 0.068 Uiso 1 1 calc GR . . . .
H20B H 0.4885 0.7744 0.9656 0.068 Uiso 1 1 calc GR . . . .
H20C H 0.3941 0.7778 0.9089 0.068 Uiso 1 1 calc GR . . . .
C5 C 0.1538(2) 0.82192(19) 0.92217(13) 0.0400(8) Uani 1 1 d . . . . .
H5 H 0.1591 0.8383 0.9644 0.048 Uiso 1 1 calc R . . . .
C44 C 0.3817(2) 0.5847(2) 0.47582(13) 0.0375(8) Uani 1 1 d . . . . .
H44 H 0.4136 0.5653 0.5160 0.045 Uiso 1 1 calc R . . . .
C53 C 0.0433(2) 0.6795(2) 0.00329(14) 0.0436(8) Uani 1 1 d . . . . .
H53 H 0.0067 0.7164 -0.0251 0.052 Uiso 1 1 calc R . . . .
C17 C 0.4483(2) 0.6417(2) 1.00844(14) 0.0424(8) Uani 1 1 d . . . . .
H17 H 0.4866 0.6749 1.0394 0.051 Uiso 1 1 calc R . . . .
C24 C 0.1240(2) 0.5790(2) 0.52728(14) 0.0433(9) Uani 1 1 d . . . . .
H24 H 0.0903 0.5636 0.4864 0.052 Uiso 1 1 calc R . . . .
C16 C 0.4202(2) 0.5689(2) 1.02585(13) 0.0448(9) Uani 1 1 d . . . . .
H16 H 0.4368 0.5531 1.0687 0.054 Uiso 1 1 calc R . . . .
C52 C 0.0592(3) 0.6051(2) -0.01773(14) 0.0481(9) Uani 1 1 d . . . . .
H52 H 0.0349 0.5916 -0.0606 0.058 Uiso 1 1 calc R . . . .


_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
Pd1 Cl2 2.2946(7) . ?
Pd1 Cl1 2.3033(7) . ?
Pd1 N2 2.0743(19) . ?
Pd1 N1 2.068(2) . ?
Pd2 Cl4 2.2980(7) . ?
Pd2 Cl3 2.2999(7) . ?
Pd2 N3 2.080(2) . ?
Pd2 N4 2.066(2) . ?
N2 H2 1.0000 . ?
N2 C2 1.510(3) . ?
N2 C21 1.464(3) . ?
N3 H3 1.0000 . ?
N3 C29 1.516(3) . ?
N3 C41 1.462(3) . ?
N4 H4A 1.0000 . ?
N4 C30 1.506(3) . ?
N4 C49 1.463(3) . ?
N1 H1 1.0000 . ?
N1 C1 1.515(3) . ?
N1 C13 1.466(3) . ?
O2 H2B 0.8382 . ?
O2 H2C 0.8429 . ?
O1 H1B 0.8628 . ?
O1 H1C 0.8769 . ?
C31 C29 1.522(3) . ?
C31 C39 1.403(3) . ?
C31 C32 1.369(3) . ?
C29 H29 1.0000 . ?
C29 C30 1.558(3) . ?
C10 C2 1.519(3) . ?
C10 C11 1.400(3) . ?
C10 C9 1.367(3) . ?
C2 H2A 1.0000 . ?
C2 C1 1.565(3) . ?
C1 H1A 1.0000 . ?
C1 C3 1.513(3) . ?
C30 H30 1.0000 . ?
C30 C38 1.516(3) . ?
C41 C42 1.399(4) . ?
C41 C46 1.399(3) . ?
C21 C22 1.398(4) . ?
C21 C26 1.400(4) . ?
C11 C3 1.406(3) . ?
C11 C12 1.406(3) . ?
C42 C47 1.502(4) . ?
C42 C43 1.398(4) . ?
C39 C38 1.407(3) . ?
C39 C40 1.409(3) . ?
C38 C37 1.371(3) . ?
C22 C27 1.501(4) . ?
C22 C23 1.399(4) . ?
C3 C4 1.368(4) . ?
C14 C19 1.498(4) . ?
C14 C13 1.398(4) . ?
C14 C15 1.398(4) . ?
C34 H34 0.9500 . ?
C34 C40 1.414(4) . ?
C34 C33 1.382(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.416(4) . ?
C46 C48 1.501(4) . ?
C46 C45 1.391(4) . ?
C7 H7 0.9500 . ?
C7 C12 1.415(4) . ?
C7 C8 1.372(4) . ?
C40 C35 1.420(4) . ?
C49 C50 1.394(4) . ?
C49 C54 1.399(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.415(4) . ?
C26 C28 1.503(4) . ?
C26 C25 1.393(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C50 C55 1.504(4) . ?
C50 C51 1.396(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C36 1.423(4) . ?
C12 C6 1.420(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C33 H33 0.9500 . ?
C8 H8 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C13 C18 1.401(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.371(4) . ?
C54 C56 1.505(4) . ?
C54 C53 1.386(4) . ?
C36 H36 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.369(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.417(4) . ?
C18 C20 1.503(4) . ?
C18 C17 1.398(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.375(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C24 1.368(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.365(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C5 H5 0.9500 . ?
C44 H44 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.382(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.380(5) . ?
C24 H24 0.9500 . ?
C16 H16 0.9500 . ?
C52 H52 0.9500 . ?

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
Cl2 Pd1 Cl1 92.41(2) . . ?
N2 Pd1 Cl2 91.25(6) . . ?
N2 Pd1 Cl1 173.07(6) . . ?
N1 Pd1 Cl2 170.20(6) . . ?
N1 Pd1 Cl1 92.89(6) . . ?
N1 Pd1 N2 82.67(8) . . ?
Cl4 Pd2 Cl3 92.26(2) . . ?
N3 Pd2 Cl4 173.46(6) . . ?
N3 Pd2 Cl3 91.72(5) . . ?
N4 Pd2 Cl4 93.27(6) . . ?
N4 Pd2 Cl3 170.40(6) . . ?
N4 Pd2 N3 82.10(8) . . ?
Pd1 N2 H2 103.2 . . ?
C2 N2 Pd1 112.49(14) . . ?
C2 N2 H2 103.2 . . ?
C21 N2 Pd1 121.03(15) . . ?
C21 N2 H2 103.2 . . ?
C21 N2 C2 111.18(19) . . ?
Pd2 N3 H3 103.7 . . ?
C29 N3 Pd2 112.59(14) . . ?
C29 N3 H3 103.7 . . ?
C41 N3 Pd2 119.39(15) . . ?
C41 N3 H3 103.7 . . ?
C41 N3 C29 111.64(18) . . ?
Pd2 N4 H4A 102.3 . . ?
C30 N4 Pd2 111.86(14) . . ?
C30 N4 H4A 102.3 . . ?
C49 N4 Pd2 122.66(15) . . ?
C49 N4 H4A 102.3 . . ?
C49 N4 C30 112.07(19) . . ?
Pd1 N1 H1 102.6 . . ?
C1 N1 Pd1 112.12(14) . . ?
C1 N1 H1 102.6 . . ?
C13 N1 Pd1 123.11(16) . . ?
C13 N1 H1 102.6 . . ?
C13 N1 C1 110.80(19) . . ?
H2B O2 H2C 91.6 . . ?
H1B O1 H1C 109.5 . . ?
C39 C31 C29 108.2(2) . . ?
C32 C31 C29 132.6(2) . . ?
C32 C31 C39 119.1(2) . . ?
N3 C29 C31 114.00(19) . . ?
N3 C29 H29 108.2 . . ?
N3 C29 C30 113.03(19) . . ?
C31 C29 H29 108.2 . . ?
C31 C29 C30 104.83(19) . . ?
C30 C29 H29 108.2 . . ?
C11 C10 C2 108.4(2) . . ?
C9 C10 C2 132.0(2) . . ?
C9 C10 C11 119.5(2) . . ?
N2 C2 C10 113.0(2) . . ?
N2 C2 H2A 108.5 . . ?
N2 C2 C1 113.29(19) . . ?
C10 C2 H2A 108.5 . . ?
C10 C2 C1 104.73(19) . . ?
C1 C2 H2A 108.5 . . ?
N1 C1 C2 112.09(19) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
C3 C1 N1 111.5(2) . . ?
C3 C1 C2 104.96(19) . . ?
C3 C1 H1A 109.4 . . ?
N4 C30 C29 111.53(19) . . ?
N4 C30 H30 109.9 . . ?
N4 C30 C38 110.5(2) . . ?
C29 C30 H30 109.9 . . ?
C38 C30 C29 104.88(19) . . ?
C38 C30 H30 109.9 . . ?
C42 C41 N3 119.3(2) . . ?
C46 C41 N3 118.9(2) . . ?
C46 C41 C42 121.8(2) . . ?
C22 C21 N2 119.4(2) . . ?
C22 C21 C26 121.8(2) . . ?
C26 C21 N2 118.8(2) . . ?
C10 C11 C3 113.3(2) . . ?
C10 C11 C12 123.2(2) . . ?
C3 C11 C12 123.4(2) . . ?
C41 C42 C47 123.2(2) . . ?
C43 C42 C41 117.6(2) . . ?
C43 C42 C47 119.2(2) . . ?
C31 C39 C38 113.2(2) . . ?
C31 C39 C40 123.5(2) . . ?
C38 C39 C40 123.1(2) . . ?
C39 C38 C30 108.1(2) . . ?
C37 C38 C30 132.7(2) . . ?
C37 C38 C39 119.2(2) . . ?
C21 C22 C27 123.6(2) . . ?
C21 C22 C23 117.4(3) . . ?
C23 C22 C27 118.9(3) . . ?
C11 C3 C1 108.4(2) . . ?
C4 C3 C1 132.7(2) . . ?
C4 C3 C11 119.0(2) . . ?
C13 C14 C19 123.6(2) . . ?
C15 C14 C19 119.0(3) . . ?
C15 C14 C13 117.3(3) . . ?
C40 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C40 119.6(2) . . ?
C10 C9 H9 120.9 . . ?
C10 C9 C8 118.2(2) . . ?
C8 C9 H9 120.9 . . ?
C41 C46 C48 122.4(2) . . ?
C45 C46 C41 117.7(3) . . ?
C45 C46 C48 119.9(2) . . ?
C12 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C8 C7 C12 119.9(2) . . ?
C39 C40 C34 116.4(2) . . ?
C39 C40 C35 116.5(2) . . ?
C34 C40 C35 127.0(2) . . ?
C50 C49 N4 120.3(2) . . ?
C50 C49 C54 122.4(2) . . ?
C54 C49 N4 117.3(2) . . ?
C31 C32 H32 120.8 . . ?
C31 C32 C33 118.5(2) . . ?
C33 C32 H32 120.8 . . ?
C21 C26 C28 121.8(2) . . ?
C25 C26 C21 118.0(3) . . ?
C25 C26 C28 120.2(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C49 C50 C55 124.1(2) . . ?
C49 C50 C51 116.9(3) . . ?
C51 C50 C55 119.0(3) . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C38 C37 H37 120.7 . . ?
C38 C37 C36 118.6(3) . . ?
C36 C37 H37 120.7 . . ?
C11 C12 C7 116.4(2) . . ?
C11 C12 C6 116.1(2) . . ?
C7 C12 C6 127.4(3) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C34 C33 C32 122.7(2) . . ?
C34 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C9 C8 H8 118.6 . . ?
C7 C8 C9 122.7(2) . . ?
C7 C8 H8 118.6 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C14 C13 N1 120.1(2) . . ?
C14 C13 C18 122.0(2) . . ?
C18 C13 N1 117.8(2) . . ?
C40 C35 H35 119.9 . . ?
C36 C35 C40 120.1(3) . . ?
C36 C35 H35 119.9 . . ?
C49 C54 C56 122.1(2) . . ?
C53 C54 C49 118.2(3) . . ?
C53 C54 C56 119.7(3) . . ?
C37 C36 H36 118.8 . . ?
C35 C36 C37 122.4(3) . . ?
C35 C36 H36 118.8 . . ?
C12 C6 H6 119.9 . . ?
C5 C6 C12 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C13 C18 C20 121.7(3) . . ?
C17 C18 C13 117.6(3) . . ?
C17 C18 C20 120.7(3) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.1(3) . . ?
C44 C43 H43 119.4 . . ?
C50 C51 H51 119.1 . . ?
C52 C51 C50 121.8(3) . . ?
C52 C51 H51 119.1 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.2(3) . . ?
C24 C25 H25 119.4 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23 119.3 . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 121.9(3) . . ?
C16 C15 H15 119.0 . . ?
C46 C45 H45 119.2 . . ?
C44 C45 C46 121.7(3) . . ?
C44 C45 H45 119.2 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 C5 C4 122.4(3) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(3) . . ?
C45 C44 H44 120.0 . . ?
C54 C53 H53 119.7 . . ?
C52 C53 C54 120.7(3) . . ?
C52 C53 H53 119.7 . . ?
C18 C17 H17 119.4 . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17 119.4 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C51 C52 C53 119.9(3) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?

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
Pd1 N2 C2 C10 132.80(17) . . . . ?
Pd1 N2 C2 C1 13.9(2) . . . . ?
Pd1 N2 C21 C22 66.8(3) . . . . ?
Pd1 N2 C21 C26 -114.1(2) . . . . ?
Pd1 N1 C1 C2 -23.4(2) . . . . ?
Pd1 N1 C1 C3 -140.70(17) . . . . ?
Pd1 N1 C13 C14 -71.8(3) . . . . ?
Pd1 N1 C13 C18 108.8(2) . . . . ?
Pd2 N3 C29 C31 128.48(17) . . . . ?
Pd2 N3 C29 C30 8.9(2) . . . . ?
Pd2 N3 C41 C42 65.4(3) . . . . ?
Pd2 N3 C41 C46 -114.0(2) . . . . ?
Pd2 N4 C30 C29 -29.5(2) . . . . ?
Pd2 N4 C30 C38 -145.73(16) . . . . ?
Pd2 N4 C49 C50 -71.5(3) . . . . ?
Pd2 N4 C49 C54 109.1(2) . . . . ?
N2 C2 C1 N1 6.1(3) . . . . ?
N2 C2 C1 C3 127.2(2) . . . . ?
N2 C21 C22 C27 -7.9(4) . . . . ?
N2 C21 C22 C23 174.9(2) . . . . ?
N2 C21 C26 C28 8.1(4) . . . . ?
N2 C21 C26 C25 -174.2(2) . . . . ?
N3 C29 C30 N4 13.2(3) . . . . ?
N3 C29 C30 C38 132.8(2) . . . . ?
N3 C41 C42 C47 -6.4(4) . . . . ?
N3 C41 C42 C43 177.2(2) . . . . ?
N3 C41 C46 C48 6.7(4) . . . . ?
N3 C41 C46 C45 -176.5(2) . . . . ?
N4 C30 C38 C39 111.5(2) . . . . ?
N4 C30 C38 C37 -67.4(4) . . . . ?
N4 C49 C50 C55 5.4(4) . . . . ?
N4 C49 C50 C51 -177.2(2) . . . . ?
N4 C49 C54 C56 -1.4(4) . . . . ?
N4 C49 C54 C53 178.2(2) . . . . ?
N1 C1 C3 C11 117.3(2) . . . . ?
N1 C1 C3 C4 -63.8(4) . . . . ?
N1 C13 C18 C20 -4.1(4) . . . . ?
N1 C13 C18 C17 176.0(2) . . . . ?
C31 C29 C30 N4 -111.6(2) . . . . ?
C31 C29 C30 C38 8.1(3) . . . . ?
C31 C39 C38 C30 6.3(3) . . . . ?
C31 C39 C38 C37 -174.7(2) . . . . ?
C31 C39 C40 C34 -1.7(4) . . . . ?
C31 C39 C40 C35 176.3(2) . . . . ?
C31 C32 C33 C34 -2.5(4) . . . . ?
C29 N3 C41 C42 -68.8(3) . . . . ?
C29 N3 C41 C46 111.7(2) . . . . ?
C29 C31 C39 C38 -0.8(3) . . . . ?
C29 C31 C39 C40 -177.7(2) . . . . ?
C29 C31 C32 C33 178.5(2) . . . . ?
C29 C30 C38 C39 -8.8(3) . . . . ?
C29 C30 C38 C37 172.3(3) . . . . ?
C10 C2 C1 N1 -117.5(2) . . . . ?
C10 C2 C1 C3 3.7(3) . . . . ?
C10 C11 C3 C1 3.4(3) . . . . ?
C10 C11 C3 C4 -175.8(2) . . . . ?
C10 C11 C12 C7 -1.3(4) . . . . ?
C10 C11 C12 C6 177.4(2) . . . . ?
C10 C9 C8 C7 -2.2(4) . . . . ?
C2 N2 C21 C22 -68.6(3) . . . . ?
C2 N2 C21 C26 110.5(2) . . . . ?
C2 C10 C11 C3 -0.9(3) . . . . ?
C2 C10 C11 C12 -179.1(2) . . . . ?
C2 C10 C9 C8 180.0(2) . . . . ?
C2 C1 C3 C11 -4.3(3) . . . . ?
C2 C1 C3 C4 174.7(3) . . . . ?
C1 N1 C13 C14 64.9(3) . . . . ?
C1 N1 C13 C18 -114.4(3) . . . . ?
C1 C3 C4 C5 178.5(3) . . . . ?
C30 N4 C49 C50 66.0(3) . . . . ?
C30 N4 C49 C54 -113.4(3) . . . . ?
C30 C38 C37 C36 176.3(3) . . . . ?
C41 N3 C29 C31 -94.1(2) . . . . ?
C41 N3 C29 C30 146.4(2) . . . . ?
C41 C42 C43 C44 0.6(4) . . . . ?
C41 C46 C45 C44 -2.0(4) . . . . ?
C21 N2 C2 C10 -87.9(2) . . . . ?
C21 N2 C2 C1 153.2(2) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C21 C26 C25 C24 -2.2(4) . . . . ?
C11 C10 C2 N2 -125.6(2) . . . . ?
C11 C10 C2 C1 -1.9(3) . . . . ?
C11 C10 C9 C8 3.5(4) . . . . ?
C11 C3 C4 C5 -2.6(4) . . . . ?
C11 C12 C6 C5 -0.9(4) . . . . ?
C42 C41 C46 C48 -172.7(3) . . . . ?
C42 C41 C46 C45 4.0(4) . . . . ?
C42 C43 C44 C45 1.3(4) . . . . ?
C39 C31 C29 N3 -128.9(2) . . . . ?
C39 C31 C29 C30 -4.8(3) . . . . ?
C39 C31 C32 C33 3.9(4) . . . . ?
C39 C38 C37 C36 -2.5(4) . . . . ?
C39 C40 C35 C36 -1.3(4) . . . . ?
C38 C39 C40 C34 -178.3(2) . . . . ?
C38 C39 C40 C35 -0.3(4) . . . . ?
C38 C37 C36 C35 0.9(5) . . . . ?
C22 C21 C26 C28 -172.8(3) . . . . ?
C22 C21 C26 C25 4.9(4) . . . . ?
C22 C23 C24 C25 1.9(5) . . . . ?
C3 C11 C12 C7 -179.3(2) . . . . ?
C3 C11 C12 C6 -0.6(4) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C14 C13 C18 C20 176.5(3) . . . . ?
C14 C13 C18 C17 -3.3(4) . . . . ?
C14 C15 C16 C17 -1.5(5) . . . . ?
C34 C40 C35 C36 176.4(3) . . . . ?
C9 C10 C2 N2 57.7(4) . . . . ?
C9 C10 C2 C1 -178.6(3) . . . . ?
C9 C10 C11 C3 176.3(2) . . . . ?
C9 C10 C11 C12 -1.9(4) . . . . ?
C46 C41 C42 C47 173.0(2) . . . . ?
C46 C41 C42 C43 -3.4(4) . . . . ?
C46 C45 C44 C43 -0.6(5) . . . . ?
C7 C12 C6 C5 177.6(3) . . . . ?
C40 C39 C38 C30 -176.8(2) . . . . ?
C40 C39 C38 C37 2.3(4) . . . . ?
C40 C34 C33 C32 -1.2(4) . . . . ?
C40 C35 C36 C37 1.1(5) . . . . ?
C49 N4 C30 C29 -171.7(2) . . . . ?
C49 N4 C30 C38 72.1(3) . . . . ?
C49 C50 C51 C52 -1.4(4) . . . . ?
C49 C54 C53 C52 -0.8(5) . . . . ?
C32 C31 C29 N3 56.1(4) . . . . ?
C32 C31 C29 C30 -179.8(3) . . . . ?
C32 C31 C39 C38 175.0(2) . . . . ?
C32 C31 C39 C40 -1.9(4) . . . . ?
C26 C21 C22 C27 173.0(2) . . . . ?
C26 C21 C22 C23 -4.1(4) . . . . ?
C26 C25 C24 C23 -1.2(5) . . . . ?
C27 C22 C23 C24 -176.6(3) . . . . ?
C50 C49 C54 C56 179.2(3) . . . . ?
C50 C49 C54 C53 -1.1(4) . . . . ?
C50 C51 C52 C53 -0.4(5) . . . . ?
C55 C50 C51 C52 176.2(3) . . . . ?
C19 C14 C13 N1 8.6(4) . . . . ?
C19 C14 C13 C18 -172.1(3) . . . . ?
C19 C14 C15 C16 174.7(3) . . . . ?
C12 C11 C3 C1 -178.4(2) . . . . ?
C12 C11 C3 C4 2.4(4) . . . . ?
C12 C7 C8 C9 -1.0(4) . . . . ?
C12 C6 C5 C4 0.6(5) . . . . ?
C47 C42 C43 C44 -175.9(3) . . . . ?
C33 C34 C40 C39 3.1(4) . . . . ?
C33 C34 C40 C35 -174.6(3) . . . . ?
C8 C7 C12 C11 2.6(4) . . . . ?
C8 C7 C12 C6 -175.9(3) . . . . ?
C48 C46 C45 C44 174.8(3) . . . . ?
C13 N1 C1 C2 -165.1(2) . . . . ?
C13 N1 C1 C3 77.6(2) . . . . ?
C13 C14 C15 C16 -2.0(4) . . . . ?
C13 C18 C17 C16 -0.3(5) . . . . ?
C54 C49 C50 C55 -175.2(3) . . . . ?
C54 C49 C50 C51 2.2(4) . . . . ?
C54 C53 C52 C51 1.5(5) . . . . ?
C28 C26 C25 C24 175.6(3) . . . . ?
C18 C17 C16 C15 2.7(5) . . . . ?
C56 C54 C53 C52 178.9(3) . . . . ?
C15 C14 C13 N1 -174.8(2) . . . . ?
C15 C14 C13 C18 4.5(4) . . . . ?
C20 C18 C17 C16 179.8(3) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.195
_oxdiff_exptl_absorpt_empirical_full_min 0.841
