# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2129232'
loop_
_audit_author_name
_audit_author_address
'Adrian Perez-Redondo'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2022-06-15 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;

_audit_creation_date             2022-06-15T12:42:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C16 H22 Cl2 N2 O Pd, 2(C H Cl3)'
_chemical_formula_sum            'C18 H24 Cl8 N2 O Pd'
_chemical_formula_weight         674.39
_chemical_absolute_configuration rmad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.4086(3)
_cell_length_b                   12.9531(16)
_cell_length_c                   12.4267(14)
_cell_angle_alpha                90
_cell_angle_beta                 96.874(6)
_cell_angle_gamma                90
_cell_volume                     1343.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    149
_cell_measurement_theta_min      3
_cell_measurement_theta_max      21
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.065
0 0 1 0.084
1 0 0 0.133
-3 0 1 0.19
14 -1 0 0.166
-1 0 0 0.142
-1 -12 0 0.264
0 1 0 0.301


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.5
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.01
_diffrn_orient_matrix_ub_12      0
_diffrn_orient_matrix_ub_13      0
_diffrn_orient_matrix_ub_21      0
_diffrn_orient_matrix_ub_22      0.01
_diffrn_orient_matrix_ub_23      0
_diffrn_orient_matrix_ub_31      0
_diffrn_orient_matrix_ub_32      0
_diffrn_orient_matrix_ub_33      0.01
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.047
_diffrn_reflns_number            29581
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.106
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_coverage         0.897
_reflns_number_total             6100
_reflns_number_gt                5146
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+2.3666P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6100
_refine_ls_number_parameters     311
_refine_ls_number_restraints     4
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 2157 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.077(17)
_refine_diff_density_max         1.892
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.12

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
C1 C 0.2904(8) 0.2914(5) 0.3612(6) 0.0263(14) Uani 1 1 d . . . . .
C2 C 0.3235(8) 0.4068(5) 0.3788(5) 0.0235(15) Uani 1 1 d . . . . .
C3 C 0.4801(8) 0.4492(6) 0.3557(6) 0.0328(16) Uani 1 1 d . . . . .
H3A H 0.5646 0.428 0.4138 0.039 Uiso 1 1 calc R U . . .
H3B H 0.475 0.5256 0.3551 0.039 Uiso 1 1 calc R U . . .
C4 C 0.5238(9) 0.4108(6) 0.2456(6) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.6376 0.4308 0.2412 0.047 Uiso 1 1 calc R U . . .
C5 C 0.5165(9) 0.2932(6) 0.2442(7) 0.0362(17) Uani 1 1 d . . . . .
H5A H 0.593 0.2655 0.304 0.043 Uiso 1 1 calc R U . . .
H5B H 0.5486 0.2675 0.175 0.043 Uiso 1 1 calc R U . . .
C6 C 0.3470(9) 0.2544(6) 0.2569(6) 0.0317(16) Uani 1 1 d . . . . .
H6A H 0.2717 0.2789 0.1948 0.038 Uiso 1 1 calc R U . . .
H6B H 0.3464 0.178 0.2557 0.038 Uiso 1 1 calc R U . . .
C7 C 0.3716(9) 0.2343(6) 0.4612(6) 0.0325(16) Uani 1 1 d . . . . .
H7A H 0.3471 0.1604 0.4545 0.049 Uiso 1 1 calc R U . . .
H7B H 0.3318 0.2616 0.5265 0.049 Uiso 1 1 calc R U . . .
H7C H 0.4878 0.2443 0.4664 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4222(11) 0.4608(7) 0.1497(7) 0.045(2) Uani 1 1 d . . . . .
C9 C 0.3094(12) 0.5299(7) 0.1587(8) 0.055(2) Uani 1 1 d . . . . .
H9A H 0.2505 0.5581 0.0955 0.066 Uiso 1 1 calc R U . . .
H9B H 0.287 0.5515 0.2284 0.066 Uiso 1 1 calc R U . . .
C10 C 0.4593(14) 0.4258(10) 0.0398(7) 0.071(3) Uani 1 1 d . . . . .
H10A H 0.4447 0.3509 0.0334 0.106 Uiso 1 1 calc R U . . .
H10B H 0.5704 0.4434 0.031 0.106 Uiso 1 1 calc R U . . .
H10C H 0.3869 0.4603 -0.0167 0.106 Uiso 1 1 calc R U . . .
C11 C 0.0119(8) 0.2705(5) 0.2582(6) 0.0278(15) Uani 1 1 d . . . . .
C12 C -0.0124(9) 0.3582(6) 0.1949(6) 0.0370(19) Uani 1 1 d . . . . .
H12 H 0.0307 0.4228 0.2204 0.044 Uiso 1 1 calc R U . . .
C13 C -0.1002(11) 0.3504(8) 0.0943(7) 0.050(2) Uani 1 1 d . . . . .
H13 H -0.1149 0.4099 0.0495 0.06 Uiso 1 1 calc R U . . .
C14 C -0.1665(10) 0.2585(8) 0.0577(7) 0.053(3) Uani 1 1 d . . . . .
H14 H -0.2261 0.2545 -0.0121 0.064 Uiso 1 1 calc R U . . .
C15 C -0.1470(11) 0.1733(8) 0.1212(8) 0.051(2) Uani 1 1 d . . . . .
H15 H -0.1967 0.1103 0.0966 0.061 Uiso 1 1 calc R U . . .
C16 C -0.0552(10) 0.1769(6) 0.2220(7) 0.0384(19) Uani 1 1 d . . . . .
H16 H -0.0387 0.1164 0.2652 0.046 Uiso 1 1 calc R U . . .
Cl1 Cl -0.1824(2) 0.28108(14) 0.49574(16) 0.0329(4) Uani 1 1 d . . . . .
Cl2 Cl -0.0703(3) 0.52287(15) 0.54716(17) 0.0424(5) Uani 1 1 d . . . . .
N1 N 0.1086(6) 0.2733(4) 0.3628(4) 0.0223(11) Uani 1 1 d . . . . .
H2 H 0.0956 0.2053 0.3989 0.027 Uiso 1 1 calc R U . . .
N2 N 0.2164(7) 0.4582(4) 0.4213(5) 0.0286(13) Uani 1 1 d . . . . .
O1 O 0.2511(6) 0.5609(4) 0.4414(5) 0.0384(13) Uani 1 1 d . . . . .
H1 H 0.1724 0.5897 0.4645 0.058 Uiso 1 1 calc R U . . .
Pd1 Pd 0.02111(5) 0.38481(3) 0.45667(4) 0.02507(13) Uani 1 1 d . . . . .
C100 C 0.6582(10) 0.4036(6) 0.7142(6) 0.040(2) Uani 1 1 d . . . . .
H100 H 0.7324 0.3997 0.6572 0.048 Uiso 1 1 calc R U . . .
Cl11 Cl 0.4857(3) 0.4673(2) 0.6598(2) 0.0707(8) Uani 1 1 d . . . . .
Cl12 Cl 0.7544(3) 0.47260(18) 0.82462(19) 0.0541(6) Uani 1 1 d . . . . .
Cl13 Cl 0.6169(4) 0.27731(19) 0.7537(2) 0.0660(7) Uani 1 1 d . . . . .
C101 C 0.881(7) 0.7050(15) 0.1815(15) 0.140(17) Uani 0.61(4) 1 d D . P A 1
H101 H 0.9967 0.6943 0.1745 0.168 Uiso 0.61(4) 1 calc R U P A 1
Cl14 Cl 0.769(2) 0.6595(12) 0.0600(11) 0.129(6) Uani 0.61(4) 1 d D . P A 1
Cl15 Cl 0.834(2) 0.6291(11) 0.2941(13) 0.083(4) Uani 0.61(4) 1 d D . P A 1
Cl16 Cl 0.854(3) 0.8368(14) 0.210(2) 0.150(8) Uani 0.61(4) 1 d D . P A 1
C102 C 0.774(3) 0.718(2) 0.184(2) 0.053(9) Uani 0.39(4) 1 d . . P A 2
H102 H 0.6575 0.7314 0.1861 0.063 Uiso 0.39(4) 1 calc R U P A 2
Cl17 Cl 0.872(4) 0.633(2) 0.280(3) 0.113(9) Uani 0.39(4) 1 d . . P A 2
Cl18 Cl 0.832(6) 0.668(3) 0.068(2) 0.199(16) Uani 0.39(4) 1 d . . P A 2
Cl19 Cl 0.903(3) 0.8216(19) 0.192(2) 0.106(8) Uani 0.39(4) 1 d . . P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C6 1.511(10) . ?
C1 C2 1.532(9) . ?
C1 C7 1.535(9) . ?
C1 N1 1.549(8) . ?
C2 N2 1.283(8) . ?
C2 C3 1.486(9) . ?
C3 C4 1.540(11) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C5 1.524(13) . ?
C4 C8 1.525(12) . ?
C4 H4 1 . ?
C5 C6 1.537(10) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 C9 1.318(12) . ?
C8 C10 1.507(13) . ?
C9 H9A 0.95 . ?
C9 H9B 0.95 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C12 1.384(10) . ?
C11 C16 1.390(11) . ?
C11 N1 1.449(9) . ?
C12 C13 1.377(12) . ?
C12 H12 0.95 . ?
C13 C14 1.369(14) . ?
C13 H13 0.95 . ?
C14 C15 1.356(14) . ?
C14 H14 0.95 . ?
C15 C16 1.390(12) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
Cl1 Pd1 2.2737(17) . ?
Cl2 Pd1 2.2935(19) . ?
N1 Pd1 2.048(5) . ?
N1 H2 1 . ?
N2 O1 1.378(7) . ?
N2 Pd1 1.992(6) . ?
O1 H1 0.84 . ?
C100 Cl11 1.734(8) . ?
C100 Cl12 1.752(8) . ?
C100 Cl13 1.755(8) . ?
C100 H100 1 . ?
C101 Cl16 1.76(2) . ?
C101 Cl14 1.78(3) . ?
C101 Cl15 1.79(3) . ?
C101 H101 1 . ?
C102 Cl18 1.70(3) . ?
C102 Cl19 1.72(3) . ?
C102 Cl17 1.76(4) . ?
C102 H102 1 . ?

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
C6 C1 C2 111.2(6) . . ?
C6 C1 C7 112.7(6) . . ?
C2 C1 C7 107.4(6) . . ?
C6 C1 N1 112.1(5) . . ?
C2 C1 N1 108.0(5) . . ?
C7 C1 N1 105.1(5) . . ?
N2 C2 C3 124.7(6) . . ?
N2 C2 C1 116.1(6) . . ?
C3 C2 C1 118.9(6) . . ?
C2 C3 C4 111.3(6) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108 . . ?
C5 C4 C8 113.4(7) . . ?
C5 C4 C3 108.6(7) . . ?
C8 C4 C3 112.7(7) . . ?
C5 C4 H4 107.3 . . ?
C8 C4 H4 107.3 . . ?
C3 C4 H4 107.3 . . ?
C4 C5 C6 111.2(6) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108 . . ?
C1 C6 C5 112.1(6) . . ?
C1 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C1 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C10 120.7(9) . . ?
C9 C8 C4 124.3(8) . . ?
C10 C8 C4 115.0(8) . . ?
C8 C9 H9A 120 . . ?
C8 C9 H9B 120 . . ?
H9A C9 H9B 120 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 120.4(7) . . ?
C12 C11 N1 121.3(6) . . ?
C16 C11 N1 118.4(7) . . ?
C13 C12 C11 118.8(8) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C14 C13 C12 121.3(9) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C13 119.9(8) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.8(9) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 118.8(8) . . ?
C11 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C11 N1 C1 116.2(5) . . ?
C11 N1 Pd1 109.1(4) . . ?
C1 N1 Pd1 108.8(4) . . ?
C11 N1 H2 107.5 . . ?
C1 N1 H2 107.5 . . ?
Pd1 N1 H2 107.5 . . ?
C2 N2 O1 115.6(6) . . ?
C2 N2 Pd1 118.7(5) . . ?
O1 N2 Pd1 125.7(4) . . ?
N2 O1 H1 109.5 . . ?
N2 Pd1 N1 81.3(2) . . ?
N2 Pd1 Cl1 172.26(17) . . ?
N1 Pd1 Cl1 92.05(16) . . ?
N2 Pd1 Cl2 93.99(17) . . ?
N1 Pd1 Cl2 173.51(17) . . ?
Cl1 Pd1 Cl2 92.93(7) . . ?
Cl11 C100 Cl12 110.5(5) . . ?
Cl11 C100 Cl13 111.6(5) . . ?
Cl12 C100 Cl13 110.2(4) . . ?
Cl11 C100 H100 108.2 . . ?
Cl12 C100 H100 108.2 . . ?
Cl13 C100 H100 108.2 . . ?
Cl16 C101 Cl14 115(2) . . ?
Cl16 C101 Cl15 109(2) . . ?
Cl14 C101 Cl15 110(2) . . ?
Cl16 C101 H101 107.5 . . ?
Cl14 C101 H101 107.5 . . ?
Cl15 C101 H101 107.5 . . ?
Cl18 C102 Cl19 96(3) . . ?
Cl18 C102 Cl17 101(3) . . ?
Cl19 C102 Cl17 102(2) . . ?
Cl18 C102 H102 118.2 . . ?
Cl19 C102 H102 118.2 . . ?
Cl17 C102 H102 118.2 . . ?


# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3/n-hexane'
####################################################################### 
# 
# 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_1a(apostrophe)
_database_code_depnum_ccdc_archive 'CCDC 2129233'
loop_
_audit_author_name
_audit_author_address
'Adrian Perez-Redondo'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2022-06-15 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;

_audit_creation_date             2022-06-15T12:36:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C16 H22 Cl2 N2 O Pd, 2(C H Cl3)'
_chemical_formula_sum            'C18 H24 Cl8 N2 O Pd'
_chemical_formula_weight         674.39
_chemical_absolute_configuration rmad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.4071(5)
_cell_length_b                   12.9549(9)
_cell_length_c                   12.4241(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.861(5)
_cell_angle_gamma                90
_cell_volume                     1343.46(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    70
_cell_measurement_theta_min      3
_cell_measurement_theta_max      21
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -12 0.093
0 0 1 0.057
0 -2 -1 0.199
0 3 -1 0.242
0 -19 1 0.231
-12 -1 2 0.055
6 0 -1 0.113


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.5
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.063469
_diffrn_orient_matrix_ub_12      -0.065138
_diffrn_orient_matrix_ub_13      0.011985
_diffrn_orient_matrix_ub_21      -0.002959
_diffrn_orient_matrix_ub_22      -0.008933
_diffrn_orient_matrix_ub_23      -0.080162
_diffrn_orient_matrix_ub_31      0.101568
_diffrn_orient_matrix_ub_32      0.040444
_diffrn_orient_matrix_ub_33      0.001598
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_number            30348
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.106
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_coverage         0.915
_reflns_number_total             6157
_reflns_number_gt                5139
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+2.7949P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6157
_refine_ls_number_parameters     311
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0778
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 2142 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.064(17)
_refine_diff_density_max         1.796
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.099

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
C1 C 0.2904(8) 0.7086(5) 0.3615(6) 0.0283(14) Uani 1 1 d . . . . .
C2 C 0.3232(7) 0.5941(5) 0.3788(5) 0.0249(16) Uani 1 1 d . . . . .
C3 C 0.4810(9) 0.5515(6) 0.3562(6) 0.0354(17) Uani 1 1 d . . . . .
H3A H 0.4765 0.4751 0.3567 0.042 Uiso 1 1 calc R U . . .
H3B H 0.5655 0.5736 0.414 0.042 Uiso 1 1 calc R U . . .
C4 C 0.5237(9) 0.5890(6) 0.2453(6) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.6374 0.5688 0.2406 0.047 Uiso 1 1 calc R U . . .
C5 C 0.5171(9) 0.7073(6) 0.2445(6) 0.0378(18) Uani 1 1 d . . . . .
H5A H 0.5497 0.7333 0.1755 0.045 Uiso 1 1 calc R U . . .
H5B H 0.5933 0.7347 0.3046 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3474(8) 0.7457(6) 0.2568(6) 0.0333(16) Uani 1 1 d . . . . .
H6B H 0.3464 0.8221 0.2554 0.04 Uiso 1 1 calc R U . . .
H6A H 0.2725 0.7209 0.1947 0.04 Uiso 1 1 calc R U . . .
C7 C 0.3712(8) 0.7661(6) 0.4610(6) 0.0330(16) Uani 1 1 d . . . . .
H7A H 0.3288 0.7407 0.5262 0.049 Uiso 1 1 calc R U . . .
H7B H 0.3494 0.8402 0.4529 0.049 Uiso 1 1 calc R U . . .
H7C H 0.4871 0.7544 0.4677 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4217(10) 0.5395(7) 0.1491(7) 0.046(2) Uani 1 1 d . . . . .
C9 C 0.3082(11) 0.4713(7) 0.1585(8) 0.055(2) Uani 1 1 d . . . . .
H9A H 0.2484 0.4433 0.0955 0.066 Uiso 1 1 calc R U . . .
H9B H 0.286 0.45 0.2284 0.066 Uiso 1 1 calc R U . . .
C10 C 0.4600(14) 0.5750(10) 0.0398(7) 0.075(3) Uani 1 1 d . . . . .
H10A H 0.3808 0.5467 -0.0168 0.112 Uiso 1 1 calc R U . . .
H10B H 0.5671 0.5508 0.0284 0.112 Uiso 1 1 calc R U . . .
H10C H 0.457 0.6506 0.0367 0.112 Uiso 1 1 calc R U . . .
C11 C 0.0115(8) 0.7300(5) 0.2577(5) 0.0277(14) Uani 1 1 d . . . . .
C12 C -0.0548(10) 0.8234(6) 0.2214(7) 0.0417(19) Uani 1 1 d . . . . .
H12 H -0.0374 0.8838 0.2645 0.05 Uiso 1 1 calc R U . . .
C13 C -0.1470(11) 0.8274(7) 0.1210(7) 0.051(2) Uani 1 1 d . . . . .
H13 H -0.1973 0.8902 0.0967 0.061 Uiso 1 1 calc R U . . .
C14 C -0.1657(11) 0.7414(8) 0.0570(7) 0.054(2) Uani 1 1 d . . . . .
H14 H -0.2245 0.7452 -0.0131 0.065 Uiso 1 1 calc R U . . .
C15 C -0.0999(10) 0.6504(7) 0.0941(7) 0.050(2) Uani 1 1 d . . . . .
H15 H -0.1148 0.5907 0.0496 0.06 Uiso 1 1 calc R U . . .
C16 C -0.0118(9) 0.6425(6) 0.1948(6) 0.041(2) Uani 1 1 d . . . . .
H16 H 0.0318 0.5781 0.2201 0.049 Uiso 1 1 calc R U . . .
Cl1 Cl -0.1826(2) 0.71917(14) 0.49552(15) 0.0345(4) Uani 1 1 d . . . . .
Cl2 Cl -0.0706(2) 0.47751(14) 0.54690(17) 0.0430(5) Uani 1 1 d . . . . .
N1 N 0.1091(6) 0.7274(4) 0.3633(4) 0.0239(11) Uani 1 1 d . . . . .
H2 H 0.0963 0.7953 0.3995 0.029 Uiso 1 1 calc R U . . .
N2 N 0.2164(7) 0.5422(4) 0.4213(5) 0.0286(13) Uani 1 1 d . . . . .
O1 O 0.2507(7) 0.4395(4) 0.4413(5) 0.0410(13) Uani 1 1 d . . . . .
H1 H 0.1746 0.4118 0.4687 0.061 Uiso 1 1 calc R U . . .
Pd1 Pd 0.02112(5) 0.61560(3) 0.45647(4) 0.02621(12) Uani 1 1 d . . . . .
C100 C 0.6576(10) 0.5970(6) 0.7140(6) 0.043(2) Uani 1 1 d . . . . .
H100 H 0.7318 0.6011 0.6569 0.051 Uiso 1 1 calc R U . . .
Cl11 Cl 0.4859(3) 0.5331(2) 0.6598(2) 0.0724(8) Uani 1 1 d . . . . .
Cl12 Cl 0.6170(4) 0.72299(19) 0.7538(2) 0.0680(7) Uani 1 1 d . . . . .
Cl13 Cl 0.7546(3) 0.52781(18) 0.82470(18) 0.0560(6) Uani 1 1 d . . . . .
C101 C 0.881(8) 0.292(2) 0.183(3) 0.145(17) Uani 0.61(4) 1 d . . P A 1
H101 H 0.9968 0.302 0.1762 0.174 Uiso 0.61(4) 1 calc R U P A 1
Cl14 Cl 0.854(3) 0.1645(15) 0.211(2) 0.147(8) Uani 0.61(4) 1 d . . P A 1
Cl15 Cl 0.769(3) 0.3422(12) 0.0603(12) 0.131(6) Uani 0.61(4) 1 d . . P A 1
Cl16 Cl 0.834(2) 0.3714(11) 0.2937(11) 0.085(3) Uani 0.61(4) 1 d . . P A 1
C102 C 0.772(3) 0.279(2) 0.181(2) 0.050(8) Uani 0.39(4) 1 d . . P A 2
H102 H 0.6559 0.2641 0.1828 0.06 Uiso 0.39(4) 1 calc R U P A 2
Cl17 Cl 0.905(4) 0.178(2) 0.191(2) 0.107(8) Uani 0.39(4) 1 d . . P A 2
Cl18 Cl 0.832(6) 0.330(3) 0.067(2) 0.195(16) Uani 0.39(4) 1 d . . P A 2
Cl19 Cl 0.873(4) 0.367(2) 0.278(3) 0.121(9) Uani 0.39(4) 1 d . . P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C6 1.516(10) . ?
C1 C2 1.519(9) . ?
C1 C7 1.532(9) . ?
C1 N1 1.546(8) . ?
C2 N2 1.284(8) . ?
C2 C3 1.494(9) . ?
C3 C4 1.543(10) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C8 1.527(11) . ?
C4 C5 1.533(12) . ?
C4 H4 1 . ?
C5 C6 1.535(10) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6B 0.99 . ?
C6 H6A 0.99 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 C9 1.316(12) . ?
C8 C10 1.504(13) . ?
C9 H9A 0.95 . ?
C9 H9B 0.95 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C16 1.378(10) . ?
C11 C12 1.385(11) . ?
C11 N1 1.462(8) . ?
C12 C13 1.388(11) . ?
C12 H12 0.95 . ?
C13 C14 1.367(13) . ?
C13 H13 0.95 . ?
C14 C15 1.359(13) . ?
C14 H14 0.95 . ?
C15 C16 1.379(11) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
Cl1 Pd1 2.2734(17) . ?
Cl2 Pd1 2.2943(18) . ?
N1 Pd1 2.046(5) . ?
N1 H2 1 . ?
N2 O1 1.379(7) . ?
N2 Pd1 1.990(6) . ?
O1 H1 0.84 . ?
C100 Cl11 1.730(9) . ?
C100 Cl12 1.750(8) . ?
C100 Cl13 1.759(8) . ?
C100 H100 1 . ?
C101 Cl14 1.71(3) . ?
C101 Cl16 1.79(4) . ?
C101 Cl15 1.82(4) . ?
C101 H101 1 . ?
C102 Cl18 1.69(3) . ?
C102 Cl17 1.72(4) . ?
C102 Cl19 1.79(4) . ?
C102 H102 1 . ?

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
C6 C1 C2 111.1(6) . . ?
C6 C1 C7 112.5(6) . . ?
C2 C1 C7 107.8(5) . . ?
C6 C1 N1 112.1(5) . . ?
C2 C1 N1 108.3(5) . . ?
C7 C1 N1 104.7(5) . . ?
N2 C2 C3 124.3(6) . . ?
N2 C2 C1 116.4(6) . . ?
C3 C2 C1 119.0(6) . . ?
C2 C3 C4 110.9(6) . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108 . . ?
C8 C4 C5 113.4(7) . . ?
C8 C4 C3 113.5(6) . . ?
C5 C4 C3 108.0(6) . . ?
C8 C4 H4 107.2 . . ?
C5 C4 H4 107.2 . . ?
C3 C4 H4 107.2 . . ?
C4 C5 C6 110.9(6) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108 . . ?
C1 C6 C5 112.1(6) . . ?
C1 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C1 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
H6B C6 H6A 107.9 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C10 121.4(9) . . ?
C9 C8 C4 123.9(8) . . ?
C10 C8 C4 114.7(8) . . ?
C8 C9 H9A 120 . . ?
C8 C9 H9B 120 . . ?
H9A C9 H9B 120 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 120.6(7) . . ?
C16 C11 N1 121.2(6) . . ?
C12 C11 N1 118.3(6) . . ?
C11 C12 C13 119.0(8) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 120.4(8) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.7(8) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 121.7(8) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C15 118.6(8) . . ?
C11 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C11 N1 C1 116.0(5) . . ?
C11 N1 Pd1 108.8(4) . . ?
C1 N1 Pd1 108.7(4) . . ?
C11 N1 H2 107.7 . . ?
C1 N1 H2 107.7 . . ?
Pd1 N1 H2 107.7 . . ?
C2 N2 O1 116.0(6) . . ?
C2 N2 Pd1 118.4(5) . . ?
O1 N2 Pd1 125.6(4) . . ?
N2 O1 H1 109.5 . . ?
N2 Pd1 N1 81.4(2) . . ?
N2 Pd1 Cl1 172.32(17) . . ?
N1 Pd1 Cl1 92.03(15) . . ?
N2 Pd1 Cl2 93.98(17) . . ?
N1 Pd1 Cl2 173.71(16) . . ?
Cl1 Pd1 Cl2 92.86(7) . . ?
Cl11 C100 Cl12 112.0(5) . . ?
Cl11 C100 Cl13 110.4(5) . . ?
Cl12 C100 Cl13 110.0(4) . . ?
Cl11 C100 H100 108.1 . . ?
Cl12 C100 H100 108.1 . . ?
Cl13 C100 H100 108.1 . . ?
Cl14 C101 Cl16 111(3) . . ?
Cl14 C101 Cl15 117(2) . . ?
Cl16 C101 Cl15 107(3) . . ?
Cl14 C101 H101 107.2 . . ?
Cl16 C101 H101 107.2 . . ?
Cl15 C101 H101 107.2 . . ?
Cl18 C102 Cl17 96(3) . . ?
Cl18 C102 Cl19 99(3) . . ?
Cl17 C102 Cl19 101(2) . . ?
Cl18 C102 H102 119.1 . . ?
Cl17 C102 H102 119.1 . . ?
Cl19 C102 H102 119.1 . . ?


# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3/n-hexane'
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 2129234'
loop_
_audit_author_name
_audit_author_address
'Adrian Perez-Redondo'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2022-06-15 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;

_audit_creation_date             2022-06-15T12:47:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C17 H24 Cl2 N2 O Pd'
_chemical_formula_sum            'C17 H24 Cl2 N2 O Pd'
_chemical_formula_weight         449.68
_chemical_absolute_configuration rmad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.5967(11)
_cell_length_b                   12.2575(13)
_cell_length_c                   28.2589(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3670.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    304
_cell_measurement_theta_min      3
_cell_measurement_theta_max      21
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -3 0.117
0 5 -1 0.133
0 1 3 0.146
0 -1 3 0.089
0 -2 1 0.075
0 -1 -5 0.104
1 10 17 0.126
-1 6 11 0.133
4 5 9 0.146
13 1 2 0.181
2 -3 -4 0.117
-1 0 0 0.23
-7 -8 -14 0.141


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.053938
_diffrn_orient_matrix_ub_12      0.030235
_diffrn_orient_matrix_ub_13      -0.025907
_diffrn_orient_matrix_ub_21      0.073314
_diffrn_orient_matrix_ub_22      -0.04337
_diffrn_orient_matrix_ub_23      0.01194
_diffrn_orient_matrix_ub_31      -0.024927
_diffrn_orient_matrix_ub_32      -0.062134
_diffrn_orient_matrix_ub_33      -0.020941
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_number            45975
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.324
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_coverage         0.791
_reflns_number_total             8411
_reflns_number_gt                6361
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+11.1587P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8411
_refine_ls_number_parameters     429
_refine_ls_number_restraints     2
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.0947
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 2217 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.125

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
C1 C 0.3090(8) 0.0726(8) 0.8057(3) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.3177(9) 0.1487(8) 0.7640(3) 0.032(2) Uani 1 1 d . . . . .
C3 C 0.2023(9) 0.1707(9) 0.7352(3) 0.038(2) Uani 1 1 d . . . . .
H3A H 0.1891 0.1092 0.7131 0.045 Uiso 1 1 calc R U . . .
H3B H 0.2164 0.2373 0.7161 0.045 Uiso 1 1 calc R U . . .
C4 C 0.0825(9) 0.1861(8) 0.7649(3) 0.038(2) Uani 1 1 d . . . . .
H4 H 0.01 0.1759 0.7427 0.045 Uiso 1 1 calc R U . . .
C5 C 0.0734(9) 0.0938(8) 0.8011(3) 0.042(2) Uani 1 1 d . . . . .
H5A H -0.0041 0.1034 0.8202 0.05 Uiso 1 1 calc R U . . .
H5B H 0.0668 0.0232 0.7843 0.05 Uiso 1 1 calc R U . . .
C6 C 0.1871(8) 0.0912(8) 0.8338(3) 0.033(2) Uani 1 1 d . . . . .
H6A H 0.1766 0.032 0.8572 0.04 Uiso 1 1 calc R U . . .
H6B H 0.1929 0.1612 0.8511 0.04 Uiso 1 1 calc R U . . .
C7 C 0.3107(10) -0.0451(7) 0.7849(4) 0.042(2) Uani 1 1 d . . . . .
H7A H 0.2445 -0.0521 0.7609 0.064 Uiso 1 1 calc R U . . .
H7B H 0.2956 -0.0979 0.8103 0.064 Uiso 1 1 calc R U . . .
H7C H 0.3931 -0.0594 0.7704 0.064 Uiso 1 1 calc R U . . .
C8 C 0.0672(10) 0.3004(8) 0.7861(4) 0.040(2) Uani 1 1 d . . . . .
C9 C 0.1400(11) 0.3830(9) 0.7758(4) 0.056(3) Uani 1 1 d . . . . .
H9A H 0.1224 0.453 0.7885 0.067 Uiso 1 1 calc R U . . .
H9B H 0.2105 0.373 0.7555 0.067 Uiso 1 1 calc R U . . .
C10 C -0.0463(10) 0.3123(10) 0.8183(4) 0.058(3) Uani 1 1 d . . . . .
H10A H -0.0324 0.2705 0.8474 0.088 Uiso 1 1 calc R U . . .
H10B H -0.1217 0.2848 0.8021 0.088 Uiso 1 1 calc R U . . .
H10C H -0.0584 0.3895 0.8262 0.088 Uiso 1 1 calc R U . . .
C11 C 0.4345(9) 0.1572(7) 0.8763(3) 0.0287(19) Uani 1 1 d . . . . .
H11A H 0.4944 0.1272 0.8998 0.034 Uiso 1 1 calc R U . . .
H11B H 0.3501 0.1585 0.8913 0.034 Uiso 1 1 calc R U . . .
C12 C 0.4729(9) 0.2743(7) 0.8656(3) 0.031(2) Uani 1 1 d . . . . .
C13 C 0.3868(11) 0.3516(9) 0.8517(3) 0.044(3) Uani 1 1 d . . . . .
H13 H 0.3012 0.3313 0.8469 0.053 Uiso 1 1 calc R U . . .
C14 C 0.4234(13) 0.4581(9) 0.8447(4) 0.053(3) Uani 1 1 d . . . . .
H14 H 0.3621 0.5114 0.8364 0.063 Uiso 1 1 calc R U . . .
C15 C 0.5473(13) 0.4881(9) 0.8495(4) 0.053(3) Uani 1 1 d . . . . .
H15 H 0.5727 0.5611 0.8436 0.064 Uiso 1 1 calc R U . . .
C16 C 0.6345(10) 0.4107(9) 0.8632(4) 0.048(3) Uani 1 1 d . . . . .
H16 H 0.7203 0.4306 0.8675 0.057 Uiso 1 1 calc R U . . .
C17 C 0.5964(11) 0.3036(8) 0.8706(3) 0.041(2) Uani 1 1 d . . . . .
H17 H 0.6571 0.2501 0.8792 0.049 Uiso 1 1 calc R U . . .
Cl1 Cl 0.7217(2) 0.0354(2) 0.83795(9) 0.0419(6) Uani 1 1 d . . . . .
Cl2 Cl 0.7175(2) 0.1720(2) 0.73410(9) 0.0372(6) Uani 1 1 d . . . . .
N1 N 0.4293(7) 0.0804(6) 0.8352(2) 0.0291(16) Uani 1 1 d D . . . .
N2 N 0.4301(7) 0.1759(6) 0.7524(2) 0.0281(16) Uani 1 1 d . . . . .
O1 O 0.4426(6) 0.2384(6) 0.7124(2) 0.0369(15) Uani 1 1 d . . . . .
H1 H 0.5187 0.2394 0.704 0.055 Uiso 1 1 calc R U . . .
Pd1 Pd 0.57404(7) 0.11561(6) 0.78967(2) 0.02805(17) Uani 1 1 d . . . . .
H2 H 0.441(10) 0.015(4) 0.847(3) 0.04(3) Uiso 1 1 d D . . . .
C21 C 0.2405(8) 0.3828(8) 0.5246(3) 0.0276(19) Uani 1 1 d . . . . .
C22 C 0.2978(9) 0.4837(7) 0.5015(3) 0.029(2) Uani 1 1 d . . . . .
C23 C 0.2261(9) 0.5457(8) 0.4647(3) 0.036(2) Uani 1 1 d . . . . .
H23A H 0.2263 0.504 0.4347 0.044 Uiso 1 1 calc R U . . .
H23B H 0.2683 0.6165 0.4589 0.044 Uiso 1 1 calc R U . . .
C24 C 0.0886(9) 0.5662(8) 0.4804(3) 0.038(2) Uani 1 1 d . . . . .
H24 H 0.0417 0.5974 0.4528 0.045 Uiso 1 1 calc R U . . .
C25 C 0.0306(8) 0.4549(8) 0.4920(3) 0.035(2) Uani 1 1 d . . . . .
H25A H -0.0598 0.4644 0.4999 0.043 Uiso 1 1 calc R U . . .
H25B H 0.0362 0.4071 0.4638 0.043 Uiso 1 1 calc R U . . .
C26 C 0.0974(8) 0.4013(8) 0.5331(3) 0.033(2) Uani 1 1 d . . . . .
H26A H 0.057 0.33 0.5395 0.04 Uiso 1 1 calc R U . . .
H26B H 0.0865 0.4473 0.5616 0.04 Uiso 1 1 calc R U . . .
C27 C 0.2642(10) 0.2866(8) 0.4918(3) 0.039(2) Uani 1 1 d . . . . .
H27A H 0.3552 0.2764 0.4877 0.058 Uiso 1 1 calc R U . . .
H27B H 0.2253 0.301 0.4609 0.058 Uiso 1 1 calc R U . . .
H27C H 0.2272 0.2205 0.5055 0.058 Uiso 1 1 calc R U . . .
C28 C 0.0787(10) 0.6463(7) 0.5209(3) 0.035(2) Uani 1 1 d . . . . .
C29 C 0.1706(11) 0.7054(9) 0.5378(4) 0.052(3) Uani 1 1 d . . . . .
H29A H 0.2526 0.7001 0.5244 0.063 Uiso 1 1 calc R U . . .
H29B H 0.1555 0.7537 0.5634 0.063 Uiso 1 1 calc R U . . .
C30 C -0.0540(10) 0.6595(9) 0.5406(4) 0.055(3) Uani 1 1 d . . . . .
H30A H -0.0568 0.7234 0.5614 0.082 Uiso 1 1 calc R U . . .
H30B H -0.0769 0.5942 0.5587 0.082 Uiso 1 1 calc R U . . .
H30C H -0.1137 0.6694 0.5145 0.082 Uiso 1 1 calc R U . . .
C31 C 0.2942(9) 0.2575(8) 0.5957(3) 0.033(2) Uani 1 1 d . . . . .
H31A H 0.3421 0.2606 0.6258 0.039 Uiso 1 1 calc R U . . .
H31B H 0.3324 0.1993 0.5762 0.039 Uiso 1 1 calc R U . . .
C32 C 0.1597(9) 0.2242(8) 0.6072(3) 0.030(2) Uani 1 1 d . . . . .
C33 C 0.1141(9) 0.1261(8) 0.5909(3) 0.038(2) Uani 1 1 d . . . . .
H33 H 0.1652 0.0818 0.571 0.046 Uiso 1 1 calc R U . . .
C34 C -0.0060(11) 0.0916(8) 0.6032(3) 0.044(2) Uani 1 1 d . . . . .
H34 H -0.0362 0.0233 0.5921 0.053 Uiso 1 1 calc R U . . .
C35 C -0.0817(11) 0.1553(9) 0.6315(3) 0.048(3) Uani 1 1 d . . . . .
H35 H -0.1646 0.1321 0.6395 0.058 Uiso 1 1 calc R U . . .
C36 C -0.0357(9) 0.2533(9) 0.6480(3) 0.041(3) Uani 1 1 d . . . . .
H36 H -0.087 0.2983 0.6675 0.049 Uiso 1 1 calc R U . . .
C37 C 0.0851(9) 0.2863(8) 0.6363(3) 0.033(2) Uani 1 1 d . . . . .
H37 H 0.1169 0.353 0.6486 0.04 Uiso 1 1 calc R U . . .
Cl11 Cl 0.5878(2) 0.2968(2) 0.61440(8) 0.0439(6) Uani 1 1 d . . . . .
Cl12 Cl 0.6890(2) 0.4830(2) 0.53985(9) 0.0432(6) Uani 1 1 d . . . . .
N11 N 0.3124(7) 0.3650(6) 0.5702(2) 0.0299(18) Uani 1 1 d D . . . .
N12 N 0.4116(7) 0.5029(6) 0.5131(2) 0.0296(17) Uani 1 1 d . . . . .
O11 O 0.4697(6) 0.5911(5) 0.4919(3) 0.0434(17) Uani 1 1 d . . . . .
H11 H 0.5484 0.5839 0.4937 0.065 Uiso 1 1 calc R U . . .
Pd2 Pd 0.49726(7) 0.40874(5) 0.55972(2) 0.02864(17) Uani 1 1 d . . . . .
H12 H 0.290(8) 0.413(6) 0.592(2) 0.04(3) Uiso 1 1 d D . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C2 1.506(12) . ?
C1 N1 1.528(11) . ?
C1 C6 1.533(12) . ?
C1 C7 1.557(13) . ?
C2 N2 1.279(12) . ?
C2 C3 1.493(13) . ?
C3 C4 1.532(14) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C5 1.530(13) . ?
C4 C8 1.532(14) . ?
C4 H4 1 . ?
C5 C6 1.517(12) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 C9 1.305(14) . ?
C8 C10 1.516(15) . ?
C9 H9A 0.95 . ?
C9 H9B 0.95 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 N1 1.494(11) . ?
C11 C12 1.522(12) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C17 1.365(14) . ?
C12 C13 1.373(13) . ?
C13 C14 1.377(15) . ?
C13 H13 0.95 . ?
C14 C15 1.371(17) . ?
C14 H14 0.95 . ?
C15 C16 1.379(16) . ?
C15 H15 0.95 . ?
C16 C17 1.389(14) . ?
C16 H16 0.95 . ?
C17 H17 0.95 . ?
Cl1 Pd1 2.297(2) . ?
Cl2 Pd1 2.293(2) . ?
N1 Pd1 2.049(7) . ?
N1 H2 0.88(3) . ?
N2 O1 1.371(8) . ?
N2 Pd1 1.996(7) . ?
O1 H1 0.84 . ?
C21 N11 1.515(10) . ?
C21 C27 1.521(13) . ?
C21 C22 1.524(12) . ?
C21 C26 1.552(11) . ?
C22 N12 1.272(12) . ?
C22 C23 1.495(12) . ?
C23 C24 1.543(13) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 C28 1.512(13) . ?
C24 C25 1.532(13) . ?
C24 H24 1 . ?
C25 C26 1.510(12) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 C29 1.304(14) . ?
C28 C30 1.521(14) . ?
C29 H29A 0.95 . ?
C29 H29B 0.95 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 N11 1.514(11) . ?
C31 C32 1.517(13) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C37 1.372(13) . ?
C32 C33 1.376(13) . ?
C33 C34 1.385(14) . ?
C33 H33 0.95 . ?
C34 C35 1.375(14) . ?
C34 H34 0.95 . ?
C35 C36 1.378(14) . ?
C35 H35 0.95 . ?
C36 C37 1.382(13) . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
Cl11 Pd2 2.278(3) . ?
Cl12 Pd2 2.297(2) . ?
N11 Pd2 2.052(8) . ?
N11 H12 0.88(3) . ?
N12 O11 1.381(9) . ?
N12 Pd2 1.972(7) . ?
O11 H11 0.84 . ?

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
C2 C1 N1 109.8(7) . . ?
C2 C1 C6 111.4(8) . . ?
N1 C1 C6 114.2(7) . . ?
C2 C1 C7 106.2(7) . . ?
N1 C1 C7 104.7(7) . . ?
C6 C1 C7 110.0(8) . . ?
N2 C2 C3 125.2(8) . . ?
N2 C2 C1 114.8(8) . . ?
C3 C2 C1 119.1(8) . . ?
C2 C3 C4 113.8(8) . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 C3 109.1(8) . . ?
C5 C4 C8 114.0(8) . . ?
C3 C4 C8 114.5(9) . . ?
C5 C4 H4 106.2 . . ?
C3 C4 H4 106.2 . . ?
C8 C4 H4 106.2 . . ?
C6 C5 C4 111.8(8) . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 C1 110.9(7) . . ?
C5 C6 H6A 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 108 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C10 121.9(10) . . ?
C9 C8 C4 124.0(10) . . ?
C10 C8 C4 114.0(9) . . ?
C8 C9 H9A 120 . . ?
C8 C9 H9B 120 . . ?
H9A C9 H9B 120 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 116.8(7) . . ?
N1 C11 H11A 108.1 . . ?
C12 C11 H11A 108.1 . . ?
N1 C11 H11B 108.1 . . ?
C12 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C17 C12 C13 119.1(10) . . ?
C17 C12 C11 119.0(9) . . ?
C13 C12 C11 122.0(9) . . ?
C12 C13 C14 120.6(11) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 120.7(12) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.0(10) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C17 119.9(10) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 120.8(10) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C11 N1 C1 119.6(7) . . ?
C11 N1 Pd1 109.1(5) . . ?
C1 N1 Pd1 107.1(5) . . ?
C11 N1 H2 106(6) . . ?
C1 N1 H2 105(7) . . ?
Pd1 N1 H2 109(7) . . ?
C2 N2 O1 116.5(8) . . ?
C2 N2 Pd1 118.7(6) . . ?
O1 N2 Pd1 124.6(6) . . ?
N2 O1 H1 109.5 . . ?
N2 Pd1 N1 80.7(3) . . ?
N2 Pd1 Cl2 91.9(2) . . ?
N1 Pd1 Cl2 172.1(2) . . ?
N2 Pd1 Cl1 173.1(2) . . ?
N1 Pd1 Cl1 92.7(2) . . ?
Cl2 Pd1 Cl1 94.83(9) . . ?
N11 C21 C27 108.9(7) . . ?
N11 C21 C22 106.4(7) . . ?
C27 C21 C22 107.6(7) . . ?
N11 C21 C26 112.4(7) . . ?
C27 C21 C26 111.6(8) . . ?
C22 C21 C26 109.7(8) . . ?
N12 C22 C23 124.6(8) . . ?
N12 C22 C21 114.6(8) . . ?
C23 C22 C21 120.5(8) . . ?
C22 C23 C24 111.3(7) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108 . . ?
C28 C24 C25 112.8(8) . . ?
C28 C24 C23 112.8(8) . . ?
C25 C24 C23 107.2(8) . . ?
C28 C24 H24 107.9 . . ?
C25 C24 H24 107.9 . . ?
C23 C24 H24 107.9 . . ?
C26 C25 C24 111.4(8) . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108 . . ?
C25 C26 C21 113.8(7) . . ?
C25 C26 H26A 108.8 . . ?
C21 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C21 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C24 125.9(10) . . ?
C29 C28 C30 119.8(10) . . ?
C24 C28 C30 114.2(9) . . ?
C28 C29 H29A 120 . . ?
C28 C29 H29B 120 . . ?
H29A C29 H29B 120 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N11 C31 C32 117.1(7) . . ?
N11 C31 H31A 108 . . ?
C32 C31 H31A 108 . . ?
N11 C31 H31B 108 . . ?
C32 C31 H31B 108 . . ?
H31A C31 H31B 107.3 . . ?
C37 C32 C33 118.9(9) . . ?
C37 C32 C31 121.4(8) . . ?
C33 C32 C31 119.6(9) . . ?
C32 C33 C34 120.4(10) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 120.6(10) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 119.0(10) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C35 C36 C37 120.1(10) . . ?
C35 C36 H36 120 . . ?
C37 C36 H36 120 . . ?
C32 C37 C36 121.0(9) . . ?
C32 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C31 N11 C21 117.8(7) . . ?
C31 N11 Pd2 114.7(5) . . ?
C21 N11 Pd2 108.6(5) . . ?
C31 N11 H12 102(6) . . ?
C21 N11 H12 111(6) . . ?
Pd2 N11 H12 101(6) . . ?
C22 N12 O11 117.1(7) . . ?
C22 N12 Pd2 120.0(6) . . ?
O11 N12 Pd2 122.9(6) . . ?
N12 O11 H11 109.5 . . ?
N12 Pd2 N11 79.1(3) . . ?
N12 Pd2 Cl11 177.5(2) . . ?
N11 Pd2 Cl11 98.4(2) . . ?
N12 Pd2 Cl12 90.7(2) . . ?
N11 Pd2 Cl12 169.6(2) . . ?
Cl11 Pd2 Cl12 91.81(10) . . ?


# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3/n-hexane'
####################################################################### 
# 
# 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_2a(apostrophe)
_database_code_depnum_ccdc_archive 'CCDC 2129235'
loop_
_audit_author_name
_audit_author_address
'Adrian Perez-Redondo'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2022-06-15 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;

_audit_creation_date             2022-06-15T11:28:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C32 H43 N4 O2 Pd, Cl, C16 H22 N2 O'
_chemical_formula_sum            'C48 H65 Cl N6 O3 Pd'
_chemical_formula_weight         915.91
_chemical_absolute_configuration rmad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   13.0496(12)
_cell_length_b                   15.8129(14)
_cell_length_c                   22.4136(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4625.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    226
_cell_measurement_theta_min      3
_cell_measurement_theta_max      21
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1928
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -10 0 0.122
-7 1 0 0.191
3 2 0 0.026
-1 -9 12 0.034
1 10 -3 0.048
0 1 -7 0.153


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.01
_diffrn_orient_matrix_ub_12      0
_diffrn_orient_matrix_ub_13      0
_diffrn_orient_matrix_ub_21      0
_diffrn_orient_matrix_ub_22      0.01
_diffrn_orient_matrix_ub_23      0
_diffrn_orient_matrix_ub_31      0
_diffrn_orient_matrix_ub_32      0
_diffrn_orient_matrix_ub_33      0.01
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_number            58204
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.012
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_coverage         0.808
_reflns_number_total             10580
_reflns_number_gt                8989
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²+3.4727P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10580
_refine_ls_number_parameters     558
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0707
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 3519 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.040(8)
_refine_diff_density_max         0.7
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.066

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.5199(3) 0.4412(3) 0.77279(18) 0.0270(9) Uani 1 1 d . . . . .
C2 C 0.5395(3) 0.3646(3) 0.73443(18) 0.0278(9) Uani 1 1 d . . . . .
C3 C 0.6447(4) 0.3264(3) 0.7347(2) 0.0356(10) Uani 1 1 d . . . . .
H3A H 0.6492 0.2825 0.7034 0.043 Uiso 1 1 calc R U . . .
H3B H 0.6573 0.299 0.7737 0.043 Uiso 1 1 calc R U . . .
C4 C 0.7263(3) 0.3939(3) 0.7237(2) 0.0353(11) Uani 1 1 d . . . . .
H4 H 0.7943 0.3671 0.7316 0.042 Uiso 1 1 calc R U . . .
C5 C 0.7131(3) 0.4654(3) 0.7692(2) 0.0388(11) Uani 1 1 d . . . . .
H5A H 0.7225 0.4426 0.81 0.047 Uiso 1 1 calc R U . . .
H5B H 0.7662 0.5091 0.7624 0.047 Uiso 1 1 calc R U . . .
C6 C 0.6073(3) 0.5054(3) 0.7641(2) 0.0338(10) Uani 1 1 d . . . . .
H6A H 0.6004 0.532 0.7243 0.041 Uiso 1 1 calc R U . . .
H6B H 0.6008 0.5506 0.7945 0.041 Uiso 1 1 calc R U . . .
C7 C 0.5142(3) 0.4119(4) 0.83780(19) 0.0414(11) Uani 1 1 d . . . . .
H7A H 0.4584 0.3709 0.8423 0.062 Uiso 1 1 calc R U . . .
H7B H 0.5014 0.4607 0.8637 0.062 Uiso 1 1 calc R U . . .
H7C H 0.5792 0.3853 0.8491 0.062 Uiso 1 1 calc R U . . .
C8 C 0.7293(3) 0.4276(3) 0.6603(2) 0.0397(11) Uani 1 1 d . . . . .
C9 C 0.6660(4) 0.4033(4) 0.6185(2) 0.0614(15) Uani 1 1 d . . . . .
H9A H 0.6717 0.4262 0.5794 0.074 Uiso 1 1 calc R U . . .
H9B H 0.6143 0.3629 0.6271 0.074 Uiso 1 1 calc R U . . .
C10 C 0.8117(4) 0.4916(4) 0.6477(3) 0.0574(15) Uani 1 1 d . . . . .
H10A H 0.8187 0.4991 0.6045 0.086 Uiso 1 1 calc R U . . .
H10B H 0.8769 0.4717 0.6643 0.086 Uiso 1 1 calc R U . . .
H10C H 0.7933 0.5457 0.6661 0.086 Uiso 1 1 calc R U . . .
C11 C 0.3535(3) 0.5132(2) 0.80145(16) 0.0259(8) Uani 1 1 d . . . . .
C12 C 0.3616(3) 0.5963(3) 0.82038(17) 0.0320(9) Uani 1 1 d . . . . .
H12 H 0.4105 0.6331 0.8029 0.038 Uiso 1 1 calc R U . . .
C13 C 0.2972(4) 0.6249(3) 0.8653(2) 0.0407(12) Uani 1 1 d . . . . .
H13 H 0.3027 0.6816 0.8789 0.049 Uiso 1 1 calc R U . . .
C14 C 0.2256(4) 0.5720(3) 0.8901(2) 0.0413(12) Uani 1 1 d . . . . .
H14 H 0.1806 0.5925 0.9201 0.05 Uiso 1 1 calc R U . . .
C15 C 0.2190(4) 0.4893(3) 0.87138(19) 0.0372(11) Uani 1 1 d . . . . .
H15 H 0.1704 0.4523 0.8892 0.045 Uiso 1 1 calc R U . . .
C16 C 0.2826(3) 0.4598(3) 0.82702(18) 0.0310(10) Uani 1 1 d . . . . .
H16 H 0.2775 0.4027 0.814 0.037 Uiso 1 1 calc R U . . .
C21 C 0.2007(3) 0.4682(3) 0.59717(18) 0.0261(9) Uani 1 1 d . . . . .
C22 C 0.2202(3) 0.3746(2) 0.58921(18) 0.0247(9) Uani 1 1 d . . . . .
C23 C 0.1750(3) 0.3298(3) 0.53637(19) 0.0328(10) Uani 1 1 d . . . . .
H23A H 0.176 0.2682 0.5442 0.039 Uiso 1 1 calc R U . . .
H23B H 0.2189 0.3406 0.5012 0.039 Uiso 1 1 calc R U . . .
C24 C 0.0653(4) 0.3562(3) 0.52148(19) 0.0334(10) Uani 1 1 d . . . . .
H24 H 0.0521 0.3379 0.4795 0.04 Uiso 1 1 calc R U . . .
C25 C 0.0564(4) 0.4533(3) 0.5225(2) 0.0345(10) Uani 1 1 d . . . . .
H25A H 0.1005 0.4776 0.4909 0.041 Uiso 1 1 calc R U . . .
H25B H -0.0153 0.4699 0.5139 0.041 Uiso 1 1 calc R U . . .
C26 C 0.0884(3) 0.4888(3) 0.58298(18) 0.0276(9) Uani 1 1 d . . . . .
H26A H 0.0439 0.4646 0.6144 0.033 Uiso 1 1 calc R U . . .
H26B H 0.0788 0.5509 0.583 0.033 Uiso 1 1 calc R U . . .
C27 C 0.2738(3) 0.5163(3) 0.55549(19) 0.0322(10) Uani 1 1 d . . . . .
H27A H 0.3447 0.5063 0.568 0.048 Uiso 1 1 calc R U . . .
H27B H 0.2588 0.5769 0.5574 0.048 Uiso 1 1 calc R U . . .
H27C H 0.2645 0.4962 0.5145 0.048 Uiso 1 1 calc R U . . .
C28 C -0.0155(4) 0.3145(3) 0.5598(2) 0.0383(11) Uani 1 1 d . . . . .
C29 C 0.0030(5) 0.2793(3) 0.6120(2) 0.0536(15) Uani 1 1 d . . . . .
H29A H -0.0514 0.2543 0.634 0.064 Uiso 1 1 calc R U . . .
H29B H 0.0706 0.2789 0.6277 0.064 Uiso 1 1 calc R U . . .
C30 C -0.1210(4) 0.3159(4) 0.5345(3) 0.0624(16) Uani 1 1 d . . . . .
H30A H -0.1685 0.2894 0.5627 0.094 Uiso 1 1 calc R U . . .
H30B H -0.1219 0.2846 0.4968 0.094 Uiso 1 1 calc R U . . .
H30C H -0.1419 0.3745 0.5273 0.094 Uiso 1 1 calc R U . . .
C31 C 0.1509(3) 0.5043(3) 0.70377(16) 0.0325(9) Uani 1 1 d . . . . .
C32 C 0.0969(3) 0.4353(4) 0.7247(2) 0.0471(13) Uani 1 1 d . . . . .
H32 H 0.112 0.3804 0.71 0.057 Uiso 1 1 calc R U . . .
C33 C 0.0210(4) 0.4457(6) 0.7671(2) 0.074(2) Uani 1 1 d . . . . .
H33 H -0.0165 0.3981 0.7811 0.089 Uiso 1 1 calc R U . . .
C34 C 0.0000(5) 0.5241(7) 0.7888(3) 0.093(3) Uani 1 1 d . . . . .
H34 H -0.0521 0.5311 0.8179 0.112 Uiso 1 1 calc R U . . .
C35 C 0.0534(5) 0.5929(6) 0.7689(3) 0.082(2) Uani 1 1 d . . . . .
H35 H 0.0383 0.6473 0.7846 0.098 Uiso 1 1 calc R U . . .
C36 C 0.1301(4) 0.5842(4) 0.7256(2) 0.0531(14) Uani 1 1 d . . . . .
H36 H 0.1669 0.6321 0.7116 0.064 Uiso 1 1 calc R U . . .
N1 N 0.4192(3) 0.4831(2) 0.75332(15) 0.0241(7) Uani 1 1 d . . . . .
N2 N 0.4637(3) 0.3357(2) 0.70442(15) 0.0296(8) Uani 1 1 d . . . . .
N21 N 0.2318(3) 0.4936(2) 0.66061(15) 0.0252(7) Uani 1 1 d . . . . .
N22 N 0.2866(3) 0.3415(2) 0.62400(15) 0.0269(8) Uani 1 1 d . . . . .
O1 O 0.4757(2) 0.26323(18) 0.67293(15) 0.0395(8) Uani 1 1 d . . . . .
O21 O 0.3162(2) 0.26093(18) 0.61636(14) 0.0364(8) Uani 1 1 d . . . . .
Pd1 Pd 0.34663(2) 0.41121(2) 0.68830(2) 0.02315(7) Uani 1 1 d . . . . .
H1 H 0.407(4) 0.259(3) 0.646(2) 0.053(15) Uiso 1 1 d . . . . .
H2 H 0.432(3) 0.525(3) 0.7319(18) 0.023(11) Uiso 1 1 d . . . . .
H22 H 0.267(3) 0.541(2) 0.6598(15) 0.004(8) Uiso 1 1 d . . . . .
Cl1 Cl 0.39942(9) 0.64443(7) 0.66426(5) 0.0345(2) Uani 1 1 d . . . . .
C41 C 0.1060(3) 0.7705(3) 0.47424(19) 0.0335(10) Uani 1 1 d . . . . .
C42 C 0.1906(3) 0.8029(3) 0.51470(19) 0.0300(9) Uani 1 1 d . . . . .
C43 C 0.2028(3) 0.8970(3) 0.5169(2) 0.0339(10) Uani 1 1 d . . . . .
H43A H 0.216 0.9193 0.4764 0.041 Uiso 1 1 calc R U . . .
H43B H 0.2617 0.912 0.5427 0.041 Uiso 1 1 calc R U . . .
C44 C 0.1040(4) 0.9358(3) 0.5422(2) 0.0370(11) Uani 1 1 d . . . . .
H44 H 0.0953 0.9125 0.5834 0.044 Uiso 1 1 calc R U . . .
C45 C 0.0127(3) 0.9058(3) 0.5061(2) 0.0419(11) Uani 1 1 d . . . . .
H45A H 0.0162 0.9311 0.4658 0.05 Uiso 1 1 calc R U . . .
H45B H -0.051 0.9263 0.5254 0.05 Uiso 1 1 calc R U . . .
C46 C 0.0075(4) 0.8102(3) 0.5003(2) 0.0409(12) Uani 1 1 d . . . . .
H46A H -0.0511 0.7952 0.4744 0.049 Uiso 1 1 calc R U . . .
H46B H -0.0054 0.7855 0.5402 0.049 Uiso 1 1 calc R U . . .
C47 C 0.0959(5) 0.6744(3) 0.4743(2) 0.0493(13) Uani 1 1 d . . . . .
H47A H 0.0325 0.6581 0.4539 0.074 Uiso 1 1 calc R U . . .
H47B H 0.0942 0.6538 0.5156 0.074 Uiso 1 1 calc R U . . .
H47C H 0.1547 0.6494 0.4535 0.074 Uiso 1 1 calc R U . . .
C48 C 0.1122(4) 1.0307(3) 0.5484(2) 0.0470(13) Uani 1 1 d . . . . .
C49 C 0.0437(5) 1.0829(4) 0.5247(3) 0.0670(16) Uani 1 1 d . . . . .
H49A H 0.0511 1.1423 0.5296 0.08 Uiso 1 1 calc R U . . .
H49B H -0.0126 1.0609 0.5028 0.08 Uiso 1 1 calc R U . . .
C50 C 0.2008(5) 1.0638(3) 0.5828(3) 0.0598(16) Uani 1 1 d . . . . .
H50A H 0.1928 1.1248 0.5888 0.09 Uiso 1 1 calc R U . . .
H50B H 0.2643 1.0528 0.5608 0.09 Uiso 1 1 calc R U . . .
H50C H 0.204 1.0356 0.6217 0.09 Uiso 1 1 calc R U . . .
C51 C 0.1936(3) 0.7849(3) 0.3739(2) 0.0327(10) Uani 1 1 d . . . . .
C52 C 0.1735(3) 0.7936(2) 0.3125(2) 0.0345(10) Uani 1 1 d . . . . .
H52 H 0.1059 0.8063 0.2995 0.041 Uiso 1 1 calc R U . . .
C53 C 0.2504(4) 0.7840(3) 0.2710(2) 0.0453(12) Uani 1 1 d . . . . .
H53 H 0.2355 0.791 0.2298 0.054 Uiso 1 1 calc R U . . .
C54 C 0.3488(5) 0.7644(3) 0.2886(2) 0.0507(12) Uani 1 1 d . . . . .
H54 H 0.4021 0.7586 0.2601 0.061 Uiso 1 1 calc R U . . .
C55 C 0.3681(4) 0.7534(4) 0.3483(2) 0.0556(15) Uani 1 1 d . . . . .
H55 H 0.4355 0.7391 0.3608 0.067 Uiso 1 1 calc R U . . .
C56 C 0.2917(4) 0.7625(3) 0.3906(2) 0.0458(13) Uani 1 1 d . . . . .
H56 H 0.3069 0.7532 0.4315 0.055 Uiso 1 1 calc R U . . .
N41 N 0.1163(3) 0.8034(3) 0.41320(17) 0.0356(9) Uani 1 1 d . . . . .
N42 N 0.2332(3) 0.7496(2) 0.54932(16) 0.0343(8) Uani 1 1 d . . . . .
O41 O 0.3004(3) 0.7891(2) 0.59030(15) 0.0435(9) Uani 1 1 d . . . . .
H41 H 0.321(4) 0.750(3) 0.606(2) 0.042(16) Uiso 1 1 d . . . . .
H42 H 0.060(4) 0.816(3) 0.398(2) 0.038(14) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C2 1.507(6) . ?
C1 C7 1.531(6) . ?
C1 N1 1.536(5) . ?
C1 C6 1.540(6) . ?
C2 N2 1.280(5) . ?
C2 C3 1.499(6) . ?
C3 C4 1.528(6) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C8 1.517(6) . ?
C4 C5 1.532(6) . ?
C4 H4 1 . ?
C5 C6 1.523(6) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 C9 1.307(7) . ?
C8 C10 1.504(7) . ?
C9 H9A 0.95 . ?
C9 H9B 0.95 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C16 1.378(6) . ?
C11 C12 1.385(5) . ?
C11 N1 1.457(5) . ?
C12 C13 1.387(6) . ?
C12 H12 0.95 . ?
C13 C14 1.371(7) . ?
C13 H13 0.95 . ?
C14 C15 1.377(7) . ?
C14 H14 0.95 . ?
C15 C16 1.376(6) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C21 C22 1.511(6) . ?
C21 N21 1.532(5) . ?
C21 C26 1.535(6) . ?
C21 C27 1.536(6) . ?
C22 N22 1.278(5) . ?
C22 C23 1.501(5) . ?
C23 C24 1.528(6) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 C28 1.512(6) . ?
C24 C25 1.540(6) . ?
C24 H24 1 . ?
C25 C26 1.526(6) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 C29 1.318(7) . ?
C28 C30 1.489(7) . ?
C29 H29A 0.95 . ?
C29 H29B 0.95 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C32 1.382(7) . ?
C31 C36 1.382(7) . ?
C31 N21 1.442(5) . ?
C32 C33 1.382(7) . ?
C32 H32 0.95 . ?
C33 C34 1.359(11) . ?
C33 H33 0.95 . ?
C34 C35 1.367(11) . ?
C34 H34 0.95 . ?
C35 C36 1.400(8) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
N1 Pd1 2.077(3) . ?
N1 H2 0.83(4) . ?
N2 O1 1.355(4) . ?
N2 Pd1 1.973(3) . ?
N21 Pd1 2.080(3) . ?
N21 H22 0.88(4) . ?
N22 O21 1.343(4) . ?
N22 Pd1 1.976(3) . ?
O1 H1 1.08(5) . ?
O21 H1 1.36(6) . ?
C41 N41 1.470(6) . ?
C41 C42 1.517(6) . ?
C41 C47 1.526(6) . ?
C41 C46 1.545(7) . ?
C42 N42 1.274(5) . ?
C42 C43 1.497(6) . ?
C43 C44 1.536(6) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 C48 1.512(6) . ?
C44 C45 1.516(6) . ?
C44 H44 1 . ?
C45 C46 1.519(7) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 C49 1.328(7) . ?
C48 C50 1.486(7) . ?
C49 H49A 0.95 . ?
C49 H49B 0.95 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 N41 1.372(6) . ?
C51 C56 1.380(7) . ?
C51 C52 1.408(6) . ?
C52 C53 1.376(7) . ?
C52 H52 0.95 . ?
C53 C54 1.379(8) . ?
C53 H53 0.95 . ?
C54 C55 1.371(7) . ?
C54 H54 0.95 . ?
C55 C56 1.384(7) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
N41 H42 0.83(5) . ?
N42 O41 1.416(5) . ?
O41 H41 0.76(5) . ?

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
C2 C1 C7 108.0(3) . . ?
C2 C1 N1 109.3(3) . . ?
C7 C1 N1 111.1(4) . . ?
C2 C1 C6 109.5(3) . . ?
C7 C1 C6 110.8(4) . . ?
N1 C1 C6 108.2(3) . . ?
N2 C2 C3 124.5(4) . . ?
N2 C2 C1 117.1(4) . . ?
C3 C2 C1 118.4(4) . . ?
C2 C3 C4 110.9(3) . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108 . . ?
C8 C4 C3 114.5(4) . . ?
C8 C4 C5 111.6(4) . . ?
C3 C4 C5 109.1(4) . . ?
C8 C4 H4 107.1 . . ?
C3 C4 H4 107.1 . . ?
C5 C4 H4 107.1 . . ?
C6 C5 C4 111.0(4) . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108 . . ?
C5 C6 C1 112.8(4) . . ?
C5 C6 H6A 109 . . ?
C1 C6 H6A 109 . . ?
C5 C6 H6B 109 . . ?
C1 C6 H6B 109 . . ?
H6A C6 H6B 107.8 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C10 121.0(5) . . ?
C9 C8 C4 123.5(5) . . ?
C10 C8 C4 115.5(4) . . ?
C8 C9 H9A 120 . . ?
C8 C9 H9B 120 . . ?
H9A C9 H9B 120 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 120.3(4) . . ?
C16 C11 N1 120.2(3) . . ?
C12 C11 N1 119.4(4) . . ?
C11 C12 C13 119.1(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120 . . ?
C15 C14 H14 120 . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 119.9(4) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C22 C21 N21 108.7(3) . . ?
C22 C21 C26 110.1(4) . . ?
N21 C21 C26 112.9(3) . . ?
C22 C21 C27 107.9(3) . . ?
N21 C21 C27 105.7(3) . . ?
C26 C21 C27 111.2(3) . . ?
N22 C22 C23 123.7(4) . . ?
N22 C22 C21 116.3(4) . . ?
C23 C22 C21 119.3(4) . . ?
C22 C23 C24 114.3(3) . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C28 C24 C23 114.2(4) . . ?
C28 C24 C25 111.9(4) . . ?
C23 C24 C25 109.9(4) . . ?
C28 C24 H24 106.8 . . ?
C23 C24 H24 106.8 . . ?
C25 C24 H24 106.8 . . ?
C26 C25 C24 111.0(4) . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108 . . ?
C25 C26 C21 111.6(4) . . ?
C25 C26 H26A 109.3 . . ?
C21 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C21 C26 H26B 109.3 . . ?
H26A C26 H26B 108 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C30 120.9(5) . . ?
C29 C28 C24 124.1(5) . . ?
C30 C28 C24 115.0(4) . . ?
C28 C29 H29A 120 . . ?
C28 C29 H29B 120 . . ?
H29A C29 H29B 120 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 120.1(4) . . ?
C32 C31 N21 120.6(4) . . ?
C36 C31 N21 119.3(4) . . ?
C31 C32 C33 120.4(6) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 119.9(7) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.5(6) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 120.8(7) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 118.4(7) . . ?
C31 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C11 N1 C1 115.7(3) . . ?
C11 N1 Pd1 115.5(2) . . ?
C1 N1 Pd1 110.7(2) . . ?
C11 N1 H2 107(3) . . ?
C1 N1 H2 109(3) . . ?
Pd1 N1 H2 97(3) . . ?
C2 N2 O1 119.1(3) . . ?
C2 N2 Pd1 118.6(3) . . ?
O1 N2 Pd1 120.4(3) . . ?
C31 N21 C21 117.3(3) . . ?
C31 N21 Pd1 113.7(2) . . ?
C21 N21 Pd1 107.7(2) . . ?
C31 N21 H22 107(2) . . ?
C21 N21 H22 110(2) . . ?
Pd1 N21 H22 99(2) . . ?
C22 N22 O21 120.4(3) . . ?
C22 N22 Pd1 119.0(3) . . ?
O21 N22 Pd1 120.6(3) . . ?
N2 O1 H1 104(3) . . ?
N22 O21 H1 102(2) . . ?
N2 Pd1 N22 95.92(14) . . ?
N2 Pd1 N1 81.36(13) . . ?
N22 Pd1 N1 176.20(14) . . ?
N2 Pd1 N21 172.61(14) . . ?
N22 Pd1 N21 81.14(13) . . ?
N1 Pd1 N21 101.24(13) . . ?
N41 C41 C42 111.7(4) . . ?
N41 C41 C47 111.2(4) . . ?
C42 C41 C47 113.5(4) . . ?
N41 C41 C46 106.5(4) . . ?
C42 C41 C46 104.0(3) . . ?
C47 C41 C46 109.5(4) . . ?
N42 C42 C43 126.2(4) . . ?
N42 C42 C41 117.3(4) . . ?
C43 C42 C41 115.7(4) . . ?
C42 C43 C44 108.6(4) . . ?
C42 C43 H43A 110 . . ?
C44 C43 H43A 110 . . ?
C42 C43 H43B 110 . . ?
C44 C43 H43B 110 . . ?
H43A C43 H43B 108.3 . . ?
C48 C44 C45 114.5(4) . . ?
C48 C44 C43 111.8(4) . . ?
C45 C44 C43 109.8(4) . . ?
C48 C44 H44 106.7 . . ?
C45 C44 H44 106.7 . . ?
C43 C44 H44 106.7 . . ?
C44 C45 C46 113.0(4) . . ?
C44 C45 H45A 109 . . ?
C46 C45 H45A 109 . . ?
C44 C45 H45B 109 . . ?
C46 C45 H45B 109 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 C41 113.6(4) . . ?
C45 C46 H46A 108.8 . . ?
C41 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
C41 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C50 120.9(5) . . ?
C49 C48 C44 122.2(5) . . ?
C50 C48 C44 116.9(4) . . ?
C48 C49 H49A 120 . . ?
C48 C49 H49B 120 . . ?
H49A C49 H49B 120 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N41 C51 C56 124.3(4) . . ?
N41 C51 C52 118.0(4) . . ?
C56 C51 C52 117.6(4) . . ?
C53 C52 C51 120.9(4) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C54 120.7(5) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C55 C54 C53 118.6(5) . . ?
C55 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
C54 C55 C56 121.5(5) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C51 C56 C55 120.6(5) . . ?
C51 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C51 N41 C41 126.1(4) . . ?
C51 N41 H42 116(3) . . ?
C41 N41 H42 113(3) . . ?
C42 N42 O41 111.9(4) . . ?
N42 O41 H41 100(4) . . ?


# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
