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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_trans-3d
_database_code_depnum_ccdc_archive 'CCDC 1532763'
_audit_update_record             
;
2017-02-14 deposited with the CCDC.
2017-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H30 Cr N2 O3 Pd, C H2 Cl2'
_chemical_formula_sum            'C34 H32 Cl2 Cr N2 O3 Pd'
_chemical_formula_weight         745.91

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4931(3)
_cell_length_b                   11.8295(3)
_cell_length_c                   13.8875(3)
_cell_angle_alpha                92.884(2)
_cell_angle_beta                 106.314(2)
_cell_angle_gamma                111.707(2)
_cell_volume                     1513.94(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2099
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      64.63

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    9.685
_shelx_estimated_absorpt_T_min   0.444
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5638
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_source                   'Cu-ImuS microfocus tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10878
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.367
_diffrn_reflns_theta_max         66.621
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             5156
_reflns_number_gt                3960
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5156
_refine_ls_number_parameters     393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.1024
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1040(6) 0.1574(5) 0.4580(3) 0.0230(11) Uani 1 1 d . . . . .
C2 C -0.2476(6) 0.0862(5) 0.4054(3) 0.0254(11) Uani 1 1 d . . . . .
H2 H -0.2928 0.1086 0.3444 0.031 Uiso 1 1 calc R U . . .
C3 C -0.3300(5) -0.0181(5) 0.4384(4) 0.0248(11) Uani 1 1 d . . . . .
C4 C -0.2579(6) -0.0534(5) 0.5260(4) 0.0274(12) Uani 1 1 d . . . . .
H4 H -0.3086 -0.1260 0.5486 0.033 Uiso 1 1 calc R U . . .
C5 C -0.1137(6) 0.0176(5) 0.5788(3) 0.0247(11) Uani 1 1 d . . . . .
H5 H -0.0671 -0.0065 0.6383 0.030 Uiso 1 1 calc R U . . .
C6 C -0.0349(6) 0.1234(5) 0.5474(3) 0.0233(11) Uani 1 1 d . . . . .
C7 C 0.1170(6) 0.2021(4) 0.6029(3) 0.0220(11) Uani 1 1 d . . . . .
C8 C 0.1999(5) 0.1865(4) 0.6941(3) 0.0220(11) Uani 1 1 d . . . . .
H8 H 0.1582 0.1162 0.7226 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3405(6) 0.2687(5) 0.7454(3) 0.0233(11) Uani 1 1 d . . . . .
C10 C 0.3962(6) 0.3705(5) 0.6989(4) 0.0279(12) Uani 1 1 d . . . . .
H10 H 0.4914 0.4317 0.7308 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3126(6) 0.3804(5) 0.6079(3) 0.0254(11) Uani 1 1 d . . . . .
H11 H 0.3540 0.4482 0.5767 0.031 Uiso 1 1 calc R U . . .
C12 C -0.5557(6) -0.0298(5) 0.3156(4) 0.0353(13) Uani 1 1 d . . . . .
H12A H -0.5343 0.0534 0.3484 0.053 Uiso 1 1 calc R U . . .
H12B H -0.6598 -0.0802 0.2970 0.053 Uiso 1 1 calc R U . . .
H12C H -0.5269 -0.0246 0.2541 0.053 Uiso 1 1 calc R U . . .
C13 C -0.5604(6) -0.1926(5) 0.4211(4) 0.0366(14) Uani 1 1 d . . . . .
H13A H -0.5119 -0.2498 0.4311 0.055 Uiso 1 1 calc R U . . .
H13B H -0.6571 -0.2345 0.3705 0.055 Uiso 1 1 calc R U . . .
H13C H -0.5695 -0.1657 0.4858 0.055 Uiso 1 1 calc R U . . .
C14 C 0.4293(6) 0.2593(5) 0.8496(4) 0.0274(12) Uani 1 1 d . . . . .
C15 C 0.4160(8) 0.3438(6) 0.9293(4) 0.0486(17) Uani 1 1 d . . . . .
H15A H 0.4485 0.4283 0.9151 0.073 Uiso 1 1 calc R U . . .
H15B H 0.4763 0.3425 0.9971 0.073 Uiso 1 1 calc R U . . .
H15C H 0.3146 0.3149 0.9271 0.073 Uiso 1 1 calc R U . . .
C16 C 0.3719(7) 0.1262(5) 0.8716(4) 0.0416(15) Uani 1 1 d . . . . .
H16A H 0.2751 0.1045 0.8776 0.062 Uiso 1 1 calc R U . . .
H16B H 0.4376 0.1208 0.9354 0.062 Uiso 1 1 calc R U . . .
H16C H 0.3664 0.0688 0.8157 0.062 Uiso 1 1 calc R U . . .
C17 C 0.5900(6) 0.2990(6) 0.8587(4) 0.0423(15) Uani 1 1 d . . . . .
H17A H 0.5977 0.2538 0.8010 0.064 Uiso 1 1 calc R U . . .
H17B H 0.6413 0.2805 0.9225 0.064 Uiso 1 1 calc R U . . .
H17C H 0.6333 0.3879 0.8586 0.064 Uiso 1 1 calc R U . . .
C18 C 0.2102(6) 0.4633(5) 0.3806(4) 0.0275(12) Uani 1 1 d . . . . .
H18 H 0.2826 0.5310 0.4380 0.033 Uiso 1 1 calc R U . . .
C19 C 0.1049(6) 0.4920(5) 0.3068(4) 0.0265(12) Uani 1 1 d . . . . .
C20 C 0.0132(6) 0.5494(5) 0.3189(4) 0.0299(12) Uani 1 1 d . . . . .
H20 H 0.0288 0.5916 0.3839 0.036 Uiso 1 1 calc R U . . .
C21 C -0.1020(6) 0.5438(5) 0.2341(4) 0.0321(13) Uani 1 1 d . . . . .
H21 H -0.1623 0.5845 0.2418 0.039 Uiso 1 1 calc R U . . .
C22 C -0.1286(6) 0.4783(5) 0.1377(4) 0.0340(13) Uani 1 1 d . . . . .
H22 H -0.2091 0.4723 0.0819 0.041 Uiso 1 1 calc R U . . .
C23 C -0.0370(6) 0.4221(5) 0.1238(4) 0.0283(12) Uani 1 1 d . . . . .
H23 H -0.0549 0.3783 0.0588 0.034 Uiso 1 1 calc R U . . .
C24 C 0.0817(6) 0.4314(5) 0.2069(4) 0.0265(11) Uani 1 1 d . . . . .
C25 C 0.1885(6) 0.3780(5) 0.2166(4) 0.0264(12) Uani 1 1 d . . . . .
C26 C 0.2179(6) 0.3150(5) 0.1448(4) 0.0338(13) Uani 1 1 d . . . . .
H26 H 0.1642 0.3010 0.0745 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3271(6) 0.2728(5) 0.1769(5) 0.0392(14) Uani 1 1 d . . . . .
H27 H 0.3503 0.2311 0.1284 0.047 Uiso 1 1 calc R U . . .
C28 C 0.4022(6) 0.2912(5) 0.2794(5) 0.0373(14) Uani 1 1 d . . . . .
H28 H 0.4756 0.2603 0.3000 0.045 Uiso 1 1 calc R U . . .
C29 C 0.3748(6) 0.3528(5) 0.3532(4) 0.0328(13) Uani 1 1 d . . . . .
H29 H 0.4285 0.3643 0.4232 0.039 Uiso 1 1 calc R U . . .
C30 C 0.2657(6) 0.3982(5) 0.3228(4) 0.0254(11) Uani 1 1 d . . . . .
C31 C -0.0816(5) 0.2079(5) 0.2531(4) 0.0262(12) Uani 1 1 d . . . . .
C32 C -0.1939(6) 0.3514(5) 0.3591(4) 0.0282(12) Uani 1 1 d . . . . .
C33 C -0.3080(6) 0.2412(5) 0.1763(4) 0.0302(12) Uani 1 1 d . . . . .
C34 C 0.1053(8) 0.9485(6) 0.1300(5) 0.0539(18) Uani 1 1 d . . . . .
H34A H 0.0259 0.9776 0.1095 0.065 Uiso 1 1 calc R U . . .
H34B H 0.1814 1.0066 0.1908 0.065 Uiso 1 1 calc R U . . .
N1 N 0.1758(4) 0.3009(4) 0.5591(3) 0.0226(9) Uani 1 1 d . . . . .
N2 N -0.4758(5) -0.0859(4) 0.3854(3) 0.0352(11) Uani 1 1 d . . . . .
O1 O -0.0662(4) 0.1200(3) 0.2300(3) 0.0299(8) Uani 1 1 d . . . . .
O2 O -0.2463(4) 0.3604(4) 0.4203(3) 0.0353(9) Uani 1 1 d . . . . .
O3 O -0.4231(4) 0.1692(4) 0.1328(3) 0.0451(11) Uani 1 1 d . . . . .
Cr1 Cr -0.12298(9) 0.35096(8) 0.25081(6) 0.0232(2) Uani 1 1 d . . . . .
Pd1 Pd 0.03858(4) 0.30573(3) 0.41865(3) 0.02216(12) Uani 1 1 d . . . . .
Cl1 Cl 0.1773(2) 0.9487(2) 0.03120(14) 0.0747(6) Uani 1 1 d . . . . .
Cl2 Cl 0.0384(2) 0.80096(17) 0.16079(13) 0.0631(5) 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 C2 1.377(7) . ?
C1 C6 1.410(7) . ?
C1 Pd1 2.056(5) . ?
C2 C3 1.403(7) . ?
C2 H2 0.9500 . ?
C3 N2 1.388(6) . ?
C3 C4 1.413(7) . ?
C4 C5 1.381(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.463(7) . ?
C7 N1 1.366(6) . ?
C7 C8 1.385(7) . ?
C8 C9 1.381(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.407(7) . ?
C9 C14 1.520(7) . ?
C10 C11 1.360(7) . ?
C10 H10 0.9500 . ?
C11 N1 1.340(6) . ?
C11 H11 0.9500 . ?
C12 N2 1.450(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N2 1.453(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.524(8) . ?
C14 C17 1.539(8) . ?
C14 C16 1.545(7) . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.436(7) . ?
C18 C30 1.451(7) . ?
C18 Pd1 2.269(5) . ?
C18 H18 1.0000 . ?
C19 C20 1.407(7) . ?
C19 C24 1.441(7) . ?
C19 Cr1 2.231(5) . ?
C20 C21 1.409(8) . ?
C20 Cr1 2.232(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.413(8) . ?
C21 Cr1 2.240(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.403(8) . ?
C22 Cr1 2.235(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.405(7) . ?
C23 Cr1 2.263(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.456(7) . ?
C24 Cr1 2.274(5) . ?
C25 C26 1.384(7) . ?
C25 C30 1.428(7) . ?
C26 C27 1.386(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.409(8) . ?
C29 H29 0.9500 . ?
C31 O1 1.153(6) . ?
C31 Cr1 1.896(6) . ?
C31 Pd1 2.289(5) . ?
C32 O2 1.154(6) . ?
C32 Cr1 1.856(5) . ?
C32 Pd1 2.610(5) . ?
C33 O3 1.152(6) . ?
C33 Cr1 1.843(6) . ?
C34 Cl1 1.742(6) . ?
C34 Cl2 1.750(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
N1 Pd1 2.092(4) . ?
Cr1 Pd1 2.6777(9) . ?

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 C6 119.2(5) . . ?
C2 C1 Pd1 128.7(4) . . ?
C6 C1 Pd1 111.8(4) . . ?
C1 C2 C3 122.6(5) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
N2 C3 C2 121.3(5) . . ?
N2 C3 C4 121.2(5) . . ?
C2 C3 C4 117.5(5) . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.8(5) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.8(5) . . ?
C5 C6 C7 123.1(5) . . ?
C1 C6 C7 118.1(5) . . ?
N1 C7 C8 119.5(4) . . ?
N1 C7 C6 114.3(4) . . ?
C8 C7 C6 126.1(5) . . ?
C9 C8 C7 123.0(5) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C8 C9 C10 115.8(4) . . ?
C8 C9 C14 123.9(5) . . ?
C10 C9 C14 120.1(5) . . ?
C11 C10 C9 119.4(5) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
N1 C11 C10 124.4(5) . . ?
N1 C11 H11 117.8 . . ?
C10 C11 H11 117.8 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 C15 107.9(5) . . ?
C9 C14 C17 111.5(4) . . ?
C15 C14 C17 109.3(5) . . ?
C9 C14 C16 111.3(4) . . ?
C15 C14 C16 108.3(5) . . ?
C17 C14 C16 108.4(5) . . ?
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 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C30 106.1(4) . . ?
C19 C18 Pd1 93.2(3) . . ?
C30 C18 Pd1 102.2(3) . . ?
C19 C18 H18 117.3 . . ?
C30 C18 H18 117.3 . . ?
Pd1 C18 H18 117.3 . . ?
C20 C19 C18 131.1(4) . . ?
C20 C19 C24 119.2(5) . . ?
C18 C19 C24 108.9(4) . . ?
C20 C19 Cr1 71.7(3) . . ?
C18 C19 Cr1 117.7(4) . . ?
C24 C19 Cr1 72.9(3) . . ?
C19 C20 C21 119.6(5) . . ?
C19 C20 Cr1 71.6(3) . . ?
C21 C20 Cr1 72.0(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
Cr1 C20 H20 128.4 . . ?
C20 C21 C22 120.6(5) . . ?
C20 C21 Cr1 71.3(3) . . ?
C22 C21 Cr1 71.4(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
Cr1 C21 H21 130.2 . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 Cr1 72.9(3) . . ?
C21 C22 Cr1 71.8(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
Cr1 C22 H22 127.7 . . ?
C22 C23 C24 119.2(5) . . ?
C22 C23 Cr1 70.7(3) . . ?
C24 C23 Cr1 72.4(3) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
Cr1 C23 H23 128.7 . . ?
C23 C24 C19 120.6(5) . . ?
C23 C24 C25 131.4(5) . . ?
C19 C24 C25 107.7(5) . . ?
C23 C24 Cr1 71.5(3) . . ?
C19 C24 Cr1 69.8(3) . . ?
C25 C24 Cr1 125.4(4) . . ?
C26 C25 C30 121.6(5) . . ?
C26 C25 C24 131.7(5) . . ?
C30 C25 C24 106.7(5) . . ?
C25 C26 C27 119.0(5) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C28 C27 C26 119.9(5) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 122.6(6) . . ?
C27 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
C28 C29 C30 118.8(5) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C29 C30 C25 118.1(5) . . ?
C29 C30 C18 131.9(5) . . ?
C25 C30 C18 110.0(5) . . ?
O1 C31 Cr1 163.8(4) . . ?
O1 C31 Pd1 116.4(4) . . ?
Cr1 C31 Pd1 78.96(18) . . ?
O2 C32 Cr1 171.5(5) . . ?
O2 C32 Pd1 116.4(4) . . ?
Cr1 C32 Pd1 71.42(18) . . ?
O3 C33 Cr1 177.0(5) . . ?
Cl1 C34 Cl2 111.4(4) . . ?
Cl1 C34 H34A 109.3 . . ?
Cl2 C34 H34A 109.3 . . ?
Cl1 C34 H34B 109.3 . . ?
Cl2 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C11 N1 C7 117.9(4) . . ?
C11 N1 Pd1 127.7(3) . . ?
C7 N1 Pd1 114.4(3) . . ?
C3 N2 C12 119.3(5) . . ?
C3 N2 C13 120.8(4) . . ?
C12 N2 C13 116.8(5) . . ?
C33 Cr1 C32 86.2(2) . . ?
C33 Cr1 C31 83.9(2) . . ?
C32 Cr1 C31 103.1(2) . . ?
C33 Cr1 C19 167.1(2) . . ?
C32 Cr1 C19 105.7(2) . . ?
C31 Cr1 C19 97.9(2) . . ?
C33 Cr1 C20 143.6(2) . . ?
C32 Cr1 C20 84.0(2) . . ?
C31 Cr1 C20 132.4(2) . . ?
C19 Cr1 C20 36.74(19) . . ?
C33 Cr1 C22 90.8(2) . . ?
C32 Cr1 C22 123.9(2) . . ?
C31 Cr1 C22 132.3(2) . . ?
C19 Cr1 C22 78.5(2) . . ?
C20 Cr1 C22 66.58(19) . . ?
C33 Cr1 C21 109.3(2) . . ?
C32 Cr1 C21 92.6(2) . . ?
C31 Cr1 C21 160.3(2) . . ?
C19 Cr1 C21 66.0(2) . . ?
C20 Cr1 C21 36.73(19) . . ?
C22 Cr1 C21 36.8(2) . . ?
C33 Cr1 C23 100.4(2) . . ?
C32 Cr1 C23 158.4(2) . . ?
C31 Cr1 C23 98.1(2) . . ?
C19 Cr1 C23 66.75(18) . . ?
C20 Cr1 C23 78.51(19) . . ?
C22 Cr1 C23 36.3(2) . . ?
C21 Cr1 C23 65.8(2) . . ?
C33 Cr1 C24 131.1(2) . . ?
C32 Cr1 C24 142.7(2) . . ?
C31 Cr1 C24 83.4(2) . . ?
C19 Cr1 C24 37.30(17) . . ?
C20 Cr1 C24 66.06(19) . . ?
C22 Cr1 C24 65.0(2) . . ?
C21 Cr1 C24 76.9(2) . . ?
C23 Cr1 C24 36.09(18) . . ?
C33 Cr1 Pd1 123.05(17) . . ?
C32 Cr1 Pd1 67.51(17) . . ?
C31 Cr1 Pd1 57.02(15) . . ?
C19 Cr1 Pd1 67.46(14) . . ?
C20 Cr1 Pd1 84.76(14) . . ?
C22 Cr1 Pd1 145.92(16) . . ?
C21 Cr1 Pd1 120.93(15) . . ?
C23 Cr1 Pd1 122.77(14) . . ?
C24 Cr1 Pd1 87.21(13) . . ?
C1 Pd1 N1 80.79(18) . . ?
C1 Pd1 C18 175.2(2) . . ?
N1 Pd1 C18 95.53(17) . . ?
C1 Pd1 C31 86.85(18) . . ?
N1 Pd1 C31 144.90(18) . . ?
C18 Pd1 C31 94.56(17) . . ?
C1 Pd1 C32 80.31(19) . . ?
N1 Pd1 C32 135.27(15) . . ?
C18 Pd1 C32 104.46(18) . . ?
C31 Pd1 C32 73.40(17) . . ?
C1 Pd1 Cr1 104.95(14) . . ?
N1 Pd1 Cr1 170.64(11) . . ?
C18 Pd1 Cr1 79.10(13) . . ?
C31 Pd1 Cr1 44.02(14) . . ?
C32 Pd1 Cr1 41.08(11) . . ?

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
C6 C1 C2 C3 1.5(7) . . . . ?
Pd1 C1 C2 C3 175.6(4) . . . . ?
C1 C2 C3 N2 178.0(5) . . . . ?
C1 C2 C3 C4 -3.6(7) . . . . ?
N2 C3 C4 C5 -178.3(5) . . . . ?
C2 C3 C4 C5 3.4(7) . . . . ?
C3 C4 C5 C6 -1.1(7) . . . . ?
C4 C5 C6 C1 -1.2(7) . . . . ?
C4 C5 C6 C7 178.6(4) . . . . ?
C2 C1 C6 C5 1.0(7) . . . . ?
Pd1 C1 C6 C5 -174.1(4) . . . . ?
C2 C1 C6 C7 -178.8(4) . . . . ?
Pd1 C1 C6 C7 6.1(5) . . . . ?
C5 C6 C7 N1 179.3(4) . . . . ?
C1 C6 C7 N1 -1.0(6) . . . . ?
C5 C6 C7 C8 -3.0(8) . . . . ?
C1 C6 C7 C8 176.8(4) . . . . ?
N1 C7 C8 C9 1.5(7) . . . . ?
C6 C7 C8 C9 -176.1(5) . . . . ?
C7 C8 C9 C10 -0.3(7) . . . . ?
C7 C8 C9 C14 174.8(5) . . . . ?
C8 C9 C10 C11 -1.5(7) . . . . ?
C14 C9 C10 C11 -176.9(5) . . . . ?
C9 C10 C11 N1 2.4(8) . . . . ?
C8 C9 C14 C15 -96.1(6) . . . . ?
C10 C9 C14 C15 78.8(6) . . . . ?
C8 C9 C14 C17 143.8(5) . . . . ?
C10 C9 C14 C17 -41.3(7) . . . . ?
C8 C9 C14 C16 22.5(7) . . . . ?
C10 C9 C14 C16 -162.5(5) . . . . ?
C30 C18 C19 C20 177.1(5) . . . . ?
Pd1 C18 C19 C20 73.4(6) . . . . ?
C30 C18 C19 C24 7.7(6) . . . . ?
Pd1 C18 C19 C24 -96.0(4) . . . . ?
C30 C18 C19 Cr1 87.9(4) . . . . ?
Pd1 C18 C19 Cr1 -15.8(3) . . . . ?
C18 C19 C20 C21 -166.7(5) . . . . ?
C24 C19 C20 C21 1.7(8) . . . . ?
Cr1 C19 C20 C21 -55.6(4) . . . . ?
C18 C19 C20 Cr1 -111.1(6) . . . . ?
C24 C19 C20 Cr1 57.4(4) . . . . ?
C19 C20 C21 C22 1.8(8) . . . . ?
Cr1 C20 C21 C22 -53.7(5) . . . . ?
C19 C20 C21 Cr1 55.5(4) . . . . ?
C20 C21 C22 C23 -2.8(8) . . . . ?
Cr1 C21 C22 C23 -56.4(5) . . . . ?
C20 C21 C22 Cr1 53.7(5) . . . . ?
C21 C22 C23 C24 0.2(8) . . . . ?
Cr1 C22 C23 C24 -55.7(4) . . . . ?
C21 C22 C23 Cr1 55.9(5) . . . . ?
C22 C23 C24 C19 3.4(8) . . . . ?
Cr1 C23 C24 C19 -51.6(4) . . . . ?
C22 C23 C24 C25 176.2(5) . . . . ?
Cr1 C23 C24 C25 121.3(6) . . . . ?
C22 C23 C24 Cr1 55.0(4) . . . . ?
C20 C19 C24 C23 -4.3(8) . . . . ?
C18 C19 C24 C23 166.5(5) . . . . ?
Cr1 C19 C24 C23 52.4(4) . . . . ?
C20 C19 C24 C25 -178.7(5) . . . . ?
C18 C19 C24 C25 -7.9(6) . . . . ?
Cr1 C19 C24 C25 -122.0(4) . . . . ?
C20 C19 C24 Cr1 -56.7(4) . . . . ?
C18 C19 C24 Cr1 114.1(4) . . . . ?
C23 C24 C25 C26 9.4(10) . . . . ?
C19 C24 C25 C26 -177.0(6) . . . . ?
Cr1 C24 C25 C26 105.6(6) . . . . ?
C23 C24 C25 C30 -168.7(5) . . . . ?
C19 C24 C25 C30 4.8(6) . . . . ?
Cr1 C24 C25 C30 -72.6(5) . . . . ?
C30 C25 C26 C27 -1.3(8) . . . . ?
C24 C25 C26 C27 -179.2(5) . . . . ?
C25 C26 C27 C28 1.5(9) . . . . ?
C26 C27 C28 C29 -1.1(9) . . . . ?
C27 C28 C29 C30 0.2(8) . . . . ?
C28 C29 C30 C25 0.0(7) . . . . ?
C28 C29 C30 C18 178.7(5) . . . . ?
C26 C25 C30 C29 0.5(8) . . . . ?
C24 C25 C30 C29 178.9(4) . . . . ?
C26 C25 C30 C18 -178.5(5) . . . . ?
C24 C25 C30 C18 -0.1(6) . . . . ?
C19 C18 C30 C29 176.6(5) . . . . ?
Pd1 C18 C30 C29 -86.5(6) . . . . ?
C19 C18 C30 C25 -4.7(6) . . . . ?
Pd1 C18 C30 C25 92.3(4) . . . . ?
C10 C11 N1 C7 -1.2(7) . . . . ?
C10 C11 N1 Pd1 -179.1(4) . . . . ?
C8 C7 N1 C11 -0.8(7) . . . . ?
C6 C7 N1 C11 177.1(4) . . . . ?
C8 C7 N1 Pd1 177.4(3) . . . . ?
C6 C7 N1 Pd1 -4.7(5) . . . . ?
C2 C3 N2 C12 -19.4(7) . . . . ?
C4 C3 N2 C12 162.3(5) . . . . ?
C2 C3 N2 C13 -179.1(5) . . . . ?
C4 C3 N2 C13 2.6(8) . . . . ?
Pd1 C32 Cr1 C33 128.27(19) . . . . ?
Pd1 C32 Cr1 C31 45.46(19) . . . . ?
Pd1 C32 Cr1 C19 -56.82(18) . . . . ?
Pd1 C32 Cr1 C20 -86.79(16) . . . . ?
Pd1 C32 Cr1 C22 -143.3(2) . . . . ?
Pd1 C32 Cr1 C21 -122.56(16) . . . . ?
Pd1 C32 Cr1 C23 -123.0(5) . . . . ?
Pd1 C32 Cr1 C24 -50.9(3) . . . . ?
O1 C31 Cr1 C33 61.8(16) . . . . ?
Pd1 C31 Cr1 C33 -136.33(19) . . . . ?
O1 C31 Cr1 C32 146.4(15) . . . . ?
Pd1 C31 Cr1 C32 -51.7(2) . . . . ?
O1 C31 Cr1 C19 -105.4(16) . . . . ?
Pd1 C31 Cr1 C19 56.51(17) . . . . ?
O1 C31 Cr1 C20 -119.7(15) . . . . ?
Pd1 C31 Cr1 C20 42.2(3) . . . . ?
O1 C31 Cr1 C22 -23.8(17) . . . . ?
Pd1 C31 Cr1 C22 138.1(2) . . . . ?
O1 C31 Cr1 C21 -71.6(18) . . . . ?
Pd1 C31 Cr1 C21 90.3(6) . . . . ?
O1 C31 Cr1 C23 -37.9(16) . . . . ?
Pd1 C31 Cr1 C23 124.01(16) . . . . ?
O1 C31 Cr1 C24 -71.0(16) . . . . ?
Pd1 C31 Cr1 C24 90.96(16) . . . . ?
O1 C31 Cr1 Pd1 -161.9(16) . . . . ?

_refine_diff_density_max         0.830
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.109

_shelxl_version_number           2013-4


_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Hygroscopic,Heat-sensitive,Oxygen-sensitive,Light-sensitive'
####################################################################### 
# 
# 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_cis3a_CH2Cl2
_database_code_depnum_ccdc_archive 'CCDC 1522983'
_audit_update_record             
;
2017-03-09 deposited with the CCDC.
2017-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C25 H21 Cr N O3 Pd), C H2 Cl2'
_chemical_formula_sum            'C51 H44 Cl2 Cr2 N2 O6 Pd2'
_chemical_formula_weight         1168.58

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'
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'
Cr Cr 0.3209 0.6236 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0027(7)
_cell_length_b                   13.4372(7)
_cell_length_c                   16.1063(6)
_cell_angle_alpha                81.693(3)
_cell_angle_beta                 82.094(3)
_cell_angle_gamma                76.169(3)
_cell_volume                     2274.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    20005
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_F_000             1172
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.414
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65602
_exptl_absorpt_correction_T_max  0.87667
_exptl_absorpt_process_details   'MULscanABS in PLATON (Spek, 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24085
_diffrn_reflns_av_unetI/netI     0.1475
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.285
_diffrn_reflns_theta_max         27.443
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10255
_reflns_number_gt                6358
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Denzo (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  
'SHELXL-2013 (Sheldrick, 2013) and PLATON (Spek, 2007)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0919P)²+4.6777P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10255
_refine_ls_number_parameters     590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.0837
_refine_ls_wR_factor_ref         0.2083
_refine_ls_wR_factor_gt          0.1718
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0479(8) 0.2976(7) 1.1136(5) 0.0273(19) Uani 1 1 d . . . . .
C2 C -0.0002(9) 0.2189(7) 1.1654(5) 0.031(2) Uani 1 1 d . . . . .
H2 H 0.0171 0.2021 1.2225 0.037 Uiso 1 1 calc R U . . .
C3 C -0.0749(9) 0.1648(7) 1.1316(5) 0.034(2) Uani 1 1 d . . . . .
H3 H -0.1050 0.1102 1.1659 0.040 Uiso 1 1 calc R U . . .
C4 C -0.1044(9) 0.1915(7) 1.0478(5) 0.036(2) Uani 1 1 d . . . . .
H4 H -0.1597 0.1587 1.0270 0.043 Uiso 1 1 calc R U . . .
C5 C -0.0522(9) 0.2666(7) 0.9952(5) 0.031(2) Uani 1 1 d . . . . .
H5 H -0.0695 0.2822 0.9379 0.037 Uiso 1 1 calc R U . . .
C6 C 0.0262(9) 0.3196(7) 1.0261(5) 0.029(2) Uani 1 1 d . . . . .
C7 C 0.1057(8) 0.3881(6) 0.9814(5) 0.0242(18) Uani 1 1 d . . . . .
H7 H 0.0629 0.4462 0.9419 0.029 Uiso 1 1 calc R U . . .
C8 C 0.1599(9) 0.4192(6) 1.0506(5) 0.0268(19) Uani 1 1 d . . . . .
C9 C 0.1288(8) 0.3632(6) 1.1291(5) 0.0246(19) Uani 1 1 d . . . . .
C10 C 0.1728(9) 0.3772(7) 1.2027(5) 0.034(2) Uani 1 1 d . . . . .
H10 H 0.1519 0.3389 1.2549 0.041 Uiso 1 1 calc R U . . .
C11 C 0.2472(10) 0.4472(7) 1.1985(5) 0.038(2) Uani 1 1 d . . . . .
H11 H 0.2766 0.4576 1.2486 0.046 Uiso 1 1 calc R U . . .
C12 C 0.2803(9) 0.5036(7) 1.1219(5) 0.035(2) Uani 1 1 d . . . . .
H12 H 0.3325 0.5511 1.1202 0.041 Uiso 1 1 calc R U . . .
C13 C 0.2357(9) 0.4894(6) 1.0474(5) 0.030(2) Uani 1 1 d . . . . .
H13 H 0.2573 0.5275 0.9953 0.037 Uiso 1 1 calc R U . . .
C14 C 0.2689(9) 0.1565(6) 1.0603(5) 0.0271(19) Uani 1 1 d . . . . .
C15 C 0.1331(9) 0.0961(7) 0.9469(6) 0.033(2) Uani 1 1 d . . . . .
C16 C 0.1529(10) 0.0169(8) 1.0973(5) 0.039(2) Uani 1 1 d . . . . .
C17 C 0.3105(9) 0.3882(6) 0.8461(5) 0.0258(19) Uani 1 1 d . . . . .
C18 C 0.2501(10) 0.4910(6) 0.8223(5) 0.031(2) Uani 1 1 d . . . . .
H18 H 0.1656 0.5165 0.8446 0.037 Uiso 1 1 calc R U . . .
C19 C 0.3134(11) 0.5564(7) 0.7662(5) 0.036(2) Uani 1 1 d . . . . .
H19 H 0.2726 0.6264 0.7518 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4347(11) 0.5190(7) 0.7319(5) 0.038(2) Uani 1 1 d . . . . .
H20 H 0.4779 0.5635 0.6942 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4942(10) 0.4170(8) 0.7522(5) 0.036(2) Uani 1 1 d . . . . .
H21 H 0.5773 0.3908 0.7277 0.044 Uiso 1 1 calc R U . . .
C22 C 0.4313(9) 0.3533(6) 0.8086(5) 0.029(2) Uani 1 1 d . . . . .
C23 C 0.4943(9) 0.2423(6) 0.8359(5) 0.034(2) Uani 1 1 d . . . . .
H23A H 0.5585 0.2151 0.7904 0.041 Uiso 1 1 calc R U . . .
H23B H 0.5371 0.2389 0.8868 0.041 Uiso 1 1 calc R U . . .
C24 C 0.4604(10) 0.0759(6) 0.8955(5) 0.034(2) Uani 1 1 d . . . . .
H24A H 0.5288 0.0428 0.8560 0.051 Uiso 1 1 calc R U . . .
H24B H 0.3989 0.0325 0.9111 0.051 Uiso 1 1 calc R U . . .
H24C H 0.4947 0.0849 0.9463 0.051 Uiso 1 1 calc R U . . .
C25 C 0.3593(9) 0.1633(6) 0.7731(5) 0.029(2) Uani 1 1 d . . . . .
H25A H 0.3211 0.2304 0.7441 0.043 Uiso 1 1 calc R U . . .
H25B H 0.2981 0.1193 0.7839 0.043 Uiso 1 1 calc R U . . .
H25C H 0.4335 0.1302 0.7377 0.043 Uiso 1 1 calc R U . . .
C26 C 0.1394(8) 0.3911(6) 0.5870(5) 0.0227(18) Uani 1 1 d . . . . .
C27 C 0.2382(9) 0.4261(6) 0.6109(5) 0.028(2) Uani 1 1 d . . . . .
H27 H 0.2553 0.4146 0.6681 0.034 Uiso 1 1 calc R U . . .
C28 C 0.3125(9) 0.4787(6) 0.5489(5) 0.029(2) Uani 1 1 d . . . . .
H28 H 0.3787 0.5033 0.5653 0.035 Uiso 1 1 calc R U . . .
C29 C 0.2896(9) 0.4950(6) 0.4636(5) 0.029(2) Uani 1 1 d . . . . .
H29 H 0.3377 0.5331 0.4232 0.035 Uiso 1 1 calc R U . . .
C30 C 0.1955(9) 0.4550(6) 0.4382(5) 0.029(2) Uani 1 1 d . . . . .
H30 H 0.1829 0.4633 0.3802 0.035 Uiso 1 1 calc R U . . .
C31 C 0.1190(8) 0.4020(6) 0.4986(5) 0.0217(17) Uani 1 1 d . . . . .
C32 C 0.0287(8) 0.3435(6) 0.4878(5) 0.0219(17) Uani 1 1 d . . . . .
H32 H -0.0358 0.3801 0.4491 0.026 Uiso 1 1 calc R U . . .
C33 C -0.0235(8) 0.3128(6) 0.5754(5) 0.0232(18) Uani 1 1 d . . . . .
C34 C 0.0482(8) 0.3364(6) 0.6346(5) 0.0254(19) Uani 1 1 d . . . . .
C36 C -0.0780(10) 0.2629(7) 0.7495(5) 0.039(2) Uani 1 1 d . . . . .
H36 H -0.0972 0.2442 0.8082 0.047 Uiso 1 1 calc R U . . .
C35 C 0.0213(10) 0.3112(6) 0.7210(5) 0.032(2) Uani 1 1 d . . . . .
H35 H 0.0698 0.3267 0.7599 0.039 Uiso 1 1 calc R U . . .
C38 C -0.1224(9) 0.2665(6) 0.6047(5) 0.0275(19) Uani 1 1 d . . . . .
H38 H -0.1719 0.2513 0.5663 0.033 Uiso 1 1 calc R U . . .
C37 C -0.1490(9) 0.2424(7) 0.6912(5) 0.035(2) Uani 1 1 d . . . . .
H37 H -0.2177 0.2108 0.7113 0.042 Uiso 1 1 calc R U . . .
C39 C 0.2989(8) 0.1969(7) 0.5619(5) 0.0262(19) Uani 1 1 d . . . . .
C40 C 0.3948(9) 0.2833(6) 0.4066(5) 0.030(2) Uani 1 1 d . . . . .
C41 C 0.4813(10) 0.2851(7) 0.5434(6) 0.039(2) Uani 1 1 d . . . . .
C42 C 0.0107(8) 0.1710(6) 0.4051(4) 0.0240(19) Uani 1 1 d . . . . .
C43 C -0.1104(8) 0.2247(6) 0.3905(5) 0.0259(19) Uani 1 1 d . . . . .
H43 H -0.1364 0.2951 0.4003 0.031 Uiso 1 1 calc R U . . .
C44 C -0.1946(9) 0.1782(7) 0.3619(5) 0.030(2) Uani 1 1 d . . . . .
H44 H -0.2764 0.2172 0.3517 0.036 Uiso 1 1 calc R U . . .
C45 C -0.1596(9) 0.0761(7) 0.3485(5) 0.032(2) Uani 1 1 d . . . . .
H45 H -0.2177 0.0442 0.3299 0.039 Uiso 1 1 calc R U . . .
C46 C -0.0396(10) 0.0197(7) 0.3621(5) 0.034(2) Uani 1 1 d . . . . .
H46 H -0.0149 -0.0506 0.3520 0.040 Uiso 1 1 calc R U . . .
C47 C 0.0453(9) 0.0664(6) 0.3909(5) 0.027(2) Uani 1 1 d . . . . .
C48 C 0.1744(9) 0.0074(6) 0.4100(5) 0.028(2) Uani 1 1 d . . . . .
H48A H 0.1717 -0.0221 0.4701 0.034 Uiso 1 1 calc R U . . .
H48B H 0.2033 -0.0503 0.3749 0.034 Uiso 1 1 calc R U . . .
C49 C 0.3833(9) 0.0224(7) 0.4269(6) 0.037(2) Uani 1 1 d . . . . .
H49A H 0.4157 -0.0430 0.4028 0.056 Uiso 1 1 calc R U . . .
H49B H 0.3681 0.0086 0.4884 0.056 Uiso 1 1 calc R U . . .
H49C H 0.4450 0.0657 0.4123 0.056 Uiso 1 1 calc R U . . .
C50 C 0.2922(10) 0.0967(7) 0.2994(5) 0.035(2) Uani 1 1 d . . . . .
H50A H 0.3282 0.0311 0.2762 0.053 Uiso 1 1 calc R U . . .
H50B H 0.3527 0.1412 0.2865 0.053 Uiso 1 1 calc R U . . .
H50C H 0.2145 0.1310 0.2742 0.053 Uiso 1 1 calc R U . . .
C51 C 0.5292(11) 0.2792(8) 0.1411(6) 0.046(3) Uani 1 1 d . . . . .
H51A H 0.4381 0.2804 0.1486 0.055 Uiso 1 1 calc R U . . .
H51B H 0.5437 0.3286 0.1767 0.055 Uiso 1 1 calc R U . . .
N1 N 0.3978(7) 0.1783(5) 0.8548(4) 0.0263(16) Uani 1 1 d . . . . .
N2 N 0.2634(7) 0.0767(5) 0.3924(4) 0.0233(15) Uani 1 1 d . . . . .
O1 O 0.3665(6) 0.1529(5) 1.0790(4) 0.0364(15) Uani 1 1 d . . . . .
O2 O 0.1434(7) 0.0576(5) 0.8851(4) 0.0467(19) Uani 1 1 d . . . . .
O3 O 0.1856(8) -0.0684(5) 1.1256(5) 0.061(2) Uani 1 1 d . . . . .
O4 O 0.2925(6) 0.1205(4) 0.6029(4) 0.0352(16) Uani 1 1 d . . . . .
O5 O 0.4474(7) 0.2609(5) 0.3416(4) 0.0471(19) Uani 1 1 d . . . . .
O6 O 0.5784(7) 0.2593(6) 0.5677(6) 0.064(2) Uani 1 1 d . . . . .
Cr1 Cr 0.10583(13) 0.15093(10) 1.04834(8) 0.0245(3) Uani 1 1 d . . . . .
Cr2 Cr 0.32193(13) 0.32520(10) 0.50831(8) 0.0227(3) Uani 1 1 d . . . . .
Pd1 Pd 0.24278(6) 0.27668(5) 0.92499(3) 0.02188(18) Uani 1 1 d . . . . .
Pd2 Pd 0.15424(6) 0.21814(5) 0.44313(4) 0.02206(18) Uani 1 1 d . . . . .
Cl1 Cl 0.6138(3) 0.1541(2) 0.17460(16) 0.0530(7) Uani 1 1 d . . . . .
Cl2 Cl 0.5750(3) 0.3183(3) 0.03443(19) 0.0682(9) 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 C2 1.410(11) . ?
C1 C6 1.438(11) . ?
C1 C9 1.460(12) . ?
C1 Cr1 2.283(9) . ?
C2 C3 1.421(12) . ?
C2 Cr1 2.265(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(12) . ?
C3 Cr1 2.224(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(12) . ?
C4 Cr1 2.247(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.420(12) . ?
C5 Cr1 2.215(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.466(12) . ?
C6 Cr1 2.222(9) . ?
C7 C8 1.486(11) . ?
C7 Pd1 2.069(8) . ?
C7 H7 1.0000 . ?
C8 C13 1.392(12) . ?
C8 C9 1.419(11) . ?
C9 C10 1.393(11) . ?
C10 C11 1.376(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.403(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.411(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O1 1.143(10) . ?
C14 Cr1 1.851(9) . ?
C14 Pd1 2.524(8) . ?
C15 O2 1.166(11) . ?
C15 Cr1 1.847(10) . ?
C16 O3 1.161(11) . ?
C16 Cr1 1.841(10) . ?
C17 C22 1.384(13) . ?
C17 C18 1.405(11) . ?
C17 Pd1 2.035(8) . ?
C18 C19 1.401(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.516(12) . ?
C23 N1 1.494(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N1 1.485(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N1 1.490(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.401(11) . ?
C26 C31 1.453(10) . ?
C26 C34 1.453(11) . ?
C26 Cr2 2.279(9) . ?
C27 C28 1.418(12) . ?
C27 Cr2 2.246(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.408(11) . ?
C28 Cr2 2.227(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.406(12) . ?
C29 Cr2 2.249(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.422(11) . ?
C30 Cr2 2.226(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.446(11) . ?
C31 Cr2 2.242(8) . ?
C32 C33 1.488(11) . ?
C32 Pd2 2.056(8) . ?
C32 H32 1.0000 . ?
C33 C38 1.375(12) . ?
C33 C34 1.430(11) . ?
C34 C35 1.393(11) . ?
C36 C35 1.393(13) . ?
C36 C37 1.396(13) . ?
C36 H36 0.9500 . ?
C35 H35 0.9500 . ?
C38 C37 1.392(11) . ?
C38 H38 0.9500 . ?
C37 H37 0.9500 . ?
C39 O4 1.149(9) . ?
C39 Cr2 1.871(8) . ?
C39 Pd2 2.596(8) . ?
C40 O5 1.166(10) . ?
C40 Cr2 1.826(9) . ?
C41 O6 1.147(11) . ?
C41 Cr2 1.848(10) . ?
C42 C43 1.388(12) . ?
C42 C47 1.408(11) . ?
C42 Pd2 2.032(8) . ?
C43 C44 1.392(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.374(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.401(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.501(12) . ?
C48 N2 1.480(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 N2 1.485(11) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 N2 1.487(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 Cl2 1.763(10) . ?
C51 Cl1 1.764(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
N1 Pd1 2.181(7) . ?
N2 Pd2 2.193(7) . ?
Cr1 Pd1 2.9149(14) . ?
Cr2 Pd2 2.9689(14) . ?

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 C6 120.0(8) . . ?
C2 C1 C9 132.1(7) . . ?
C6 C1 C9 107.8(7) . . ?
C2 C1 Cr1 71.3(5) . . ?
C6 C1 Cr1 69.1(5) . . ?
C9 C1 Cr1 127.5(6) . . ?
C1 C2 C3 119.6(7) . . ?
C1 C2 Cr1 72.6(5) . . ?
C3 C2 Cr1 70.0(5) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
Cr1 C2 H2 129.6 . . ?
C4 C3 C2 120.5(8) . . ?
C4 C3 Cr1 72.5(5) . . ?
C2 C3 Cr1 73.1(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
Cr1 C3 H3 126.5 . . ?
C5 C4 C3 119.8(8) . . ?
C5 C4 Cr1 70.5(5) . . ?
C3 C4 Cr1 70.8(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
Cr1 C4 H4 131.5 . . ?
C4 C5 C6 120.9(7) . . ?
C4 C5 Cr1 73.0(5) . . ?
C6 C5 Cr1 71.6(5) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
Cr1 C5 H5 128.1 . . ?
C5 C6 C1 118.8(8) . . ?
C5 C6 C7 130.7(7) . . ?
C1 C6 C7 110.1(7) . . ?
C5 C6 Cr1 71.1(5) . . ?
C1 C6 Cr1 73.7(5) . . ?
C7 C6 Cr1 119.8(6) . . ?
C6 C7 C8 103.3(6) . . ?
C6 C7 Pd1 97.4(5) . . ?
C8 C7 Pd1 107.8(6) . . ?
C6 C7 H7 115.4 . . ?
C8 C7 H7 115.4 . . ?
Pd1 C7 H7 115.4 . . ?
C13 C8 C9 119.1(7) . . ?
C13 C8 C7 129.9(7) . . ?
C9 C8 C7 111.0(7) . . ?
C10 C9 C8 121.2(8) . . ?
C10 C9 C1 131.8(7) . . ?
C8 C9 C1 107.0(7) . . ?
C11 C10 C9 118.9(8) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 121.4(8) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 119.6(8) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C12 119.7(8) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
O1 C14 Cr1 170.1(7) . . ?
O1 C14 Pd1 107.7(6) . . ?
Cr1 C14 Pd1 82.0(3) . . ?
O2 C15 Cr1 175.0(8) . . ?
O3 C16 Cr1 177.5(9) . . ?
C22 C17 C18 117.4(8) . . ?
C22 C17 Pd1 113.2(6) . . ?
C18 C17 Pd1 129.3(7) . . ?
C19 C18 C17 120.7(9) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 119.8(8) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.3(8) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 119.4(9) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C17 C22 C21 122.3(8) . . ?
C17 C22 C23 116.2(7) . . ?
C21 C22 C23 121.4(9) . . ?
N1 C23 C22 109.6(7) . . ?
N1 C23 H23A 109.7 . . ?
C22 C23 H23A 109.7 . . ?
N1 C23 H23B 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 120.2(7) . . ?
C27 C26 C34 132.4(7) . . ?
C31 C26 C34 107.3(7) . . ?
C27 C26 Cr2 70.7(5) . . ?
C31 C26 Cr2 69.8(5) . . ?
C34 C26 Cr2 128.3(6) . . ?
C26 C27 C28 119.5(7) . . ?
C26 C27 Cr2 73.3(5) . . ?
C28 C27 Cr2 70.8(5) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
Cr2 C27 H27 127.7 . . ?
C29 C28 C27 121.0(8) . . ?
C29 C28 Cr2 72.5(5) . . ?
C27 C28 Cr2 72.2(4) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
Cr2 C28 H28 127.9 . . ?
C30 C29 C28 119.9(8) . . ?
C30 C29 Cr2 70.8(5) . . ?
C28 C29 Cr2 70.8(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
Cr2 C29 H29 131.0 . . ?
C29 C30 C31 120.6(7) . . ?
C29 C30 Cr2 72.6(5) . . ?
C31 C30 Cr2 72.0(4) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
Cr2 C30 H30 127.8 . . ?
C30 C31 C32 131.0(7) . . ?
C30 C31 C26 118.6(7) . . ?
C32 C31 C26 110.0(6) . . ?
C30 C31 Cr2 70.8(5) . . ?
C32 C31 Cr2 121.1(5) . . ?
C26 C31 Cr2 72.7(5) . . ?
C31 C32 C33 104.2(6) . . ?
C31 C32 Pd2 97.9(5) . . ?
C33 C32 Pd2 109.0(5) . . ?
C31 C32 H32 114.7 . . ?
C33 C32 H32 114.7 . . ?
Pd2 C32 H32 114.7 . . ?
C38 C33 C34 119.3(7) . . ?
C38 C33 C32 130.8(7) . . ?
C34 C33 C32 109.9(7) . . ?
C35 C34 C33 121.1(8) . . ?
C35 C34 C26 131.4(8) . . ?
C33 C34 C26 107.4(7) . . ?
C35 C36 C37 119.5(8) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C36 C35 C34 118.9(8) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C33 C38 C37 119.1(8) . . ?
C33 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C37 C36 122.2(9) . . ?
C38 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
O4 C39 Cr2 171.3(7) . . ?
O4 C39 Pd2 107.0(6) . . ?
Cr2 C39 Pd2 81.6(3) . . ?
O5 C40 Cr2 175.2(8) . . ?
O6 C41 Cr2 177.8(10) . . ?
C43 C42 C47 117.4(7) . . ?
C43 C42 Pd2 130.7(6) . . ?
C47 C42 Pd2 111.8(6) . . ?
C42 C43 C44 121.8(8) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C45 C44 C43 120.2(8) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 119.9(8) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C47 120.0(8) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C42 120.7(8) . . ?
C46 C47 C48 121.9(8) . . ?
C42 C47 C48 117.3(7) . . ?
N2 C48 C47 109.9(6) . . ?
N2 C48 H48A 109.7 . . ?
C47 C48 H48A 109.7 . . ?
N2 C48 H48B 109.7 . . ?
C47 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
N2 C49 H49A 109.5 . . ?
N2 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N2 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N2 C50 H50A 109.5 . . ?
N2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Cl2 C51 Cl1 111.7(6) . . ?
Cl2 C51 H51A 109.3 . . ?
Cl1 C51 H51A 109.3 . . ?
Cl2 C51 H51B 109.3 . . ?
Cl1 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
C24 N1 C25 108.2(6) . . ?
C24 N1 C23 107.1(7) . . ?
C25 N1 C23 108.0(6) . . ?
C24 N1 Pd1 120.0(5) . . ?
C25 N1 Pd1 110.2(5) . . ?
C23 N1 Pd1 102.7(5) . . ?
C48 N2 C49 108.7(6) . . ?
C48 N2 C50 108.3(6) . . ?
C49 N2 C50 107.2(7) . . ?
C48 N2 Pd2 103.0(5) . . ?
C49 N2 Pd2 119.1(5) . . ?
C50 N2 Pd2 110.2(5) . . ?
C16 Cr1 C15 86.1(4) . . ?
C16 Cr1 C14 84.1(4) . . ?
C15 Cr1 C14 99.7(4) . . ?
C16 Cr1 C5 143.6(4) . . ?
C15 Cr1 C5 86.8(4) . . ?
C14 Cr1 C5 132.2(4) . . ?
C16 Cr1 C6 163.9(4) . . ?
C15 Cr1 C6 109.2(3) . . ?
C14 Cr1 C6 97.9(4) . . ?
C5 Cr1 C6 37.3(3) . . ?
C16 Cr1 C3 88.3(4) . . ?
C15 Cr1 C3 123.2(4) . . ?
C14 Cr1 C3 135.8(3) . . ?
C5 Cr1 C3 66.4(3) . . ?
C6 Cr1 C3 79.1(3) . . ?
C16 Cr1 C4 108.5(4) . . ?
C15 Cr1 C4 93.4(4) . . ?
C14 Cr1 C4 162.5(4) . . ?
C5 Cr1 C4 36.6(3) . . ?
C6 Cr1 C4 66.6(3) . . ?
C3 Cr1 C4 36.7(3) . . ?
C16 Cr1 C2 97.2(4) . . ?
C15 Cr1 C2 159.1(4) . . ?
C14 Cr1 C2 101.2(4) . . ?
C5 Cr1 C2 78.3(3) . . ?
C6 Cr1 C2 66.7(3) . . ?
C3 Cr1 C2 36.9(3) . . ?
C4 Cr1 C2 66.0(3) . . ?
C16 Cr1 C1 127.8(4) . . ?
C15 Cr1 C1 146.1(3) . . ?
C14 Cr1 C1 85.3(3) . . ?
C5 Cr1 C1 66.3(3) . . ?
C6 Cr1 C1 37.2(3) . . ?
C3 Cr1 C1 65.8(3) . . ?
C4 Cr1 C1 77.4(3) . . ?
C2 Cr1 C1 36.1(3) . . ?
C16 Cr1 Pd1 131.3(3) . . ?
C15 Cr1 Pd1 71.6(3) . . ?
C14 Cr1 Pd1 59.0(2) . . ?
C5 Cr1 Pd1 79.2(2) . . ?
C6 Cr1 Pd1 61.3(2) . . ?
C3 Cr1 Pd1 140.3(2) . . ?
C4 Cr1 Pd1 115.4(2) . . ?
C2 Cr1 Pd1 118.9(2) . . ?
C1 Cr1 Pd1 82.9(2) . . ?
C40 Cr2 C41 86.7(4) . . ?
C40 Cr2 C39 97.6(4) . . ?
C41 Cr2 C39 85.6(4) . . ?
C40 Cr2 C30 88.0(4) . . ?
C41 Cr2 C30 142.3(4) . . ?
C39 Cr2 C30 132.0(4) . . ?
C40 Cr2 C28 125.3(3) . . ?
C41 Cr2 C28 86.9(4) . . ?
C39 Cr2 C28 135.8(3) . . ?
C30 Cr2 C28 66.3(3) . . ?
C40 Cr2 C31 109.4(4) . . ?
C41 Cr2 C31 162.6(4) . . ?
C39 Cr2 C31 98.0(3) . . ?
C30 Cr2 C31 37.1(3) . . ?
C28 Cr2 C31 78.6(3) . . ?
C40 Cr2 C27 161.5(3) . . ?
C41 Cr2 C27 95.7(4) . . ?
C39 Cr2 C27 100.8(3) . . ?
C30 Cr2 C27 78.8(3) . . ?
C28 Cr2 C27 36.9(3) . . ?
C31 Cr2 C27 66.9(3) . . ?
C40 Cr2 C29 95.4(3) . . ?
C41 Cr2 C29 107.0(4) . . ?
C39 Cr2 C29 162.4(4) . . ?
C30 Cr2 C29 36.6(3) . . ?
C28 Cr2 C29 36.7(3) . . ?
C31 Cr2 C29 66.3(3) . . ?
C27 Cr2 C29 66.3(3) . . ?
C40 Cr2 C26 146.4(4) . . ?
C41 Cr2 C26 126.9(4) . . ?
C39 Cr2 C26 85.1(3) . . ?
C30 Cr2 C26 66.5(3) . . ?
C28 Cr2 C26 65.4(3) . . ?
C31 Cr2 C26 37.5(3) . . ?
C27 Cr2 C26 36.1(3) . . ?
C29 Cr2 C26 77.5(3) . . ?
C40 Cr2 Pd2 71.2(3) . . ?
C41 Cr2 Pd2 134.6(3) . . ?
C39 Cr2 Pd2 59.9(2) . . ?
C30 Cr2 Pd2 77.7(2) . . ?
C28 Cr2 Pd2 138.3(2) . . ?
C31 Cr2 Pd2 59.7(2) . . ?
C27 Cr2 Pd2 117.7(2) . . ?
C29 Cr2 Pd2 114.0(2) . . ?
C26 Cr2 Pd2 81.7(2) . . ?
C17 Pd1 C7 90.4(3) . . ?
C17 Pd1 N1 81.1(3) . . ?
C7 Pd1 N1 171.5(3) . . ?
C17 Pd1 C14 145.2(3) . . ?
C7 Pd1 C14 93.8(3) . . ?
N1 Pd1 C14 92.8(3) . . ?
C17 Pd1 Cr1 168.6(3) . . ?
C7 Pd1 Cr1 78.3(2) . . ?
N1 Pd1 Cr1 110.22(17) . . ?
C14 Pd1 Cr1 39.0(2) . . ?
C42 Pd2 C32 90.1(3) . . ?
C42 Pd2 N2 81.5(3) . . ?
C32 Pd2 N2 171.5(3) . . ?
C42 Pd2 C39 145.3(3) . . ?
C32 Pd2 C39 93.6(3) . . ?
N2 Pd2 C39 92.7(3) . . ?
C42 Pd2 Cr2 167.9(2) . . ?
C32 Pd2 Cr2 77.8(2) . . ?
N2 Pd2 Cr2 110.61(18) . . ?
C39 Pd2 Cr2 38.56(19) . . ?

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
C6 C1 C2 C3 -2.9(13) . . . . ?
C9 C1 C2 C3 -177.9(9) . . . . ?
Cr1 C1 C2 C3 -53.8(8) . . . . ?
C6 C1 C2 Cr1 50.9(8) . . . . ?
C9 C1 C2 Cr1 -124.1(10) . . . . ?
C1 C2 C3 C4 -2.1(14) . . . . ?
Cr1 C2 C3 C4 -57.1(8) . . . . ?
C1 C2 C3 Cr1 55.0(8) . . . . ?
C2 C3 C4 C5 4.9(14) . . . . ?
Cr1 C3 C4 C5 -52.5(8) . . . . ?
C2 C3 C4 Cr1 57.4(8) . . . . ?
C3 C4 C5 C6 -2.7(14) . . . . ?
Cr1 C4 C5 C6 -55.4(8) . . . . ?
C3 C4 C5 Cr1 52.7(8) . . . . ?
C4 C5 C6 C1 -2.1(13) . . . . ?
Cr1 C5 C6 C1 -58.2(7) . . . . ?
C4 C5 C6 C7 169.5(9) . . . . ?
Cr1 C5 C6 C7 113.5(10) . . . . ?
C4 C5 C6 Cr1 56.0(8) . . . . ?
C2 C1 C6 C5 4.9(13) . . . . ?
C9 C1 C6 C5 -179.0(8) . . . . ?
Cr1 C1 C6 C5 56.8(7) . . . . ?
C2 C1 C6 C7 -168.3(8) . . . . ?
C9 C1 C6 C7 7.8(10) . . . . ?
Cr1 C1 C6 C7 -116.4(7) . . . . ?
C2 C1 C6 Cr1 -51.9(8) . . . . ?
C9 C1 C6 Cr1 124.2(6) . . . . ?
C5 C6 C7 C8 178.8(9) . . . . ?
C1 C6 C7 C8 -9.1(9) . . . . ?
Cr1 C6 C7 C8 -91.3(7) . . . . ?
C5 C6 C7 Pd1 -70.9(10) . . . . ?
C1 C6 C7 Pd1 101.3(7) . . . . ?
Cr1 C6 C7 Pd1 19.1(6) . . . . ?
C6 C7 C8 C13 -175.0(9) . . . . ?
Pd1 C7 C8 C13 82.6(10) . . . . ?
C6 C7 C8 C9 7.2(9) . . . . ?
Pd1 C7 C8 C9 -95.2(7) . . . . ?
C13 C8 C9 C10 -0.1(13) . . . . ?
C7 C8 C9 C10 178.0(8) . . . . ?
C13 C8 C9 C1 179.2(8) . . . . ?
C7 C8 C9 C1 -2.8(10) . . . . ?
C2 C1 C9 C10 -8.4(17) . . . . ?
C6 C1 C9 C10 176.1(9) . . . . ?
Cr1 C1 C9 C10 -106.9(10) . . . . ?
C2 C1 C9 C8 172.4(9) . . . . ?
C6 C1 C9 C8 -3.0(9) . . . . ?
Cr1 C1 C9 C8 73.9(8) . . . . ?
C8 C9 C10 C11 0.4(14) . . . . ?
C1 C9 C10 C11 -178.6(9) . . . . ?
C9 C10 C11 C12 -0.7(15) . . . . ?
C10 C11 C12 C13 0.7(15) . . . . ?
C9 C8 C13 C12 0.1(13) . . . . ?
C7 C8 C13 C12 -177.6(9) . . . . ?
C11 C12 C13 C8 -0.4(14) . . . . ?
C22 C17 C18 C19 -3.3(11) . . . . ?
Pd1 C17 C18 C19 -179.7(6) . . . . ?
C17 C18 C19 C20 1.9(12) . . . . ?
C18 C19 C20 C21 0.5(13) . . . . ?
C19 C20 C21 C22 -1.3(13) . . . . ?
C18 C17 C22 C21 2.5(12) . . . . ?
Pd1 C17 C22 C21 179.5(6) . . . . ?
C18 C17 C22 C23 179.6(7) . . . . ?
Pd1 C17 C22 C23 -3.4(9) . . . . ?
C20 C21 C22 C17 -0.3(13) . . . . ?
C20 C21 C22 C23 -177.2(8) . . . . ?
C17 C22 C23 N1 33.6(10) . . . . ?
C21 C22 C23 N1 -149.3(7) . . . . ?
C31 C26 C27 C28 4.4(12) . . . . ?
C34 C26 C27 C28 -179.7(9) . . . . ?
Cr2 C26 C27 C28 55.6(7) . . . . ?
C31 C26 C27 Cr2 -51.2(7) . . . . ?
C34 C26 C27 Cr2 124.7(9) . . . . ?
C26 C27 C28 C29 -0.9(13) . . . . ?
Cr2 C27 C28 C29 55.9(7) . . . . ?
C26 C27 C28 Cr2 -56.8(7) . . . . ?
C27 C28 C29 C30 -2.8(13) . . . . ?
Cr2 C28 C29 C30 53.0(7) . . . . ?
C27 C28 C29 Cr2 -55.8(7) . . . . ?
C28 C29 C30 C31 2.9(13) . . . . ?
Cr2 C29 C30 C31 55.9(7) . . . . ?
C28 C29 C30 Cr2 -53.0(7) . . . . ?
C29 C30 C31 C32 -171.2(8) . . . . ?
Cr2 C30 C31 C32 -115.0(9) . . . . ?
C29 C30 C31 C26 0.6(12) . . . . ?
Cr2 C30 C31 C26 56.7(6) . . . . ?
C29 C30 C31 Cr2 -56.2(7) . . . . ?
C27 C26 C31 C30 -4.3(12) . . . . ?
C34 C26 C31 C30 178.9(7) . . . . ?
Cr2 C26 C31 C30 -55.8(7) . . . . ?
C27 C26 C31 C32 169.1(8) . . . . ?
C34 C26 C31 C32 -7.7(9) . . . . ?
Cr2 C26 C31 C32 117.5(6) . . . . ?
C27 C26 C31 Cr2 51.6(7) . . . . ?
C34 C26 C31 Cr2 -125.3(6) . . . . ?
C30 C31 C32 C33 -177.2(8) . . . . ?
C26 C31 C32 C33 10.6(9) . . . . ?
Cr2 C31 C32 C33 91.9(7) . . . . ?
C30 C31 C32 Pd2 70.9(9) . . . . ?
C26 C31 C32 Pd2 -101.4(6) . . . . ?
Cr2 C31 C32 Pd2 -20.0(6) . . . . ?
C31 C32 C33 C38 171.7(9) . . . . ?
Pd2 C32 C33 C38 -84.7(10) . . . . ?
C31 C32 C33 C34 -9.7(9) . . . . ?
Pd2 C32 C33 C34 93.9(7) . . . . ?
C38 C33 C34 C35 1.4(13) . . . . ?
C32 C33 C34 C35 -177.4(8) . . . . ?
C38 C33 C34 C26 -175.9(7) . . . . ?
C32 C33 C34 C26 5.3(9) . . . . ?
C27 C26 C34 C35 8.1(16) . . . . ?
C31 C26 C34 C35 -175.6(9) . . . . ?
Cr2 C26 C34 C35 106.7(10) . . . . ?
C27 C26 C34 C33 -174.9(9) . . . . ?
C31 C26 C34 C33 1.4(9) . . . . ?
Cr2 C26 C34 C33 -76.3(9) . . . . ?
C37 C36 C35 C34 -0.9(15) . . . . ?
C33 C34 C35 C36 -0.5(13) . . . . ?
C26 C34 C35 C36 176.2(9) . . . . ?
C34 C33 C38 C37 -1.0(13) . . . . ?
C32 C33 C38 C37 177.5(8) . . . . ?
C33 C38 C37 C36 -0.4(14) . . . . ?
C35 C36 C37 C38 1.4(15) . . . . ?
C47 C42 C43 C44 -0.8(12) . . . . ?
Pd2 C42 C43 C44 178.1(6) . . . . ?
C42 C43 C44 C45 1.0(12) . . . . ?
C43 C44 C45 C46 -1.1(12) . . . . ?
C44 C45 C46 C47 1.0(12) . . . . ?
C45 C46 C47 C42 -0.8(12) . . . . ?
C45 C46 C47 C48 177.4(8) . . . . ?
C43 C42 C47 C46 0.7(11) . . . . ?
Pd2 C42 C47 C46 -178.4(6) . . . . ?
C43 C42 C47 C48 -177.6(7) . . . . ?
Pd2 C42 C47 C48 3.4(9) . . . . ?
C46 C47 C48 N2 148.6(7) . . . . ?
C42 C47 C48 N2 -33.1(9) . . . . ?
C22 C23 N1 C24 -170.1(7) . . . . ?
C22 C23 N1 C25 73.7(8) . . . . ?
C22 C23 N1 Pd1 -42.8(7) . . . . ?
C47 C48 N2 C49 169.3(7) . . . . ?
C47 C48 N2 C50 -74.6(8) . . . . ?
C47 C48 N2 Pd2 42.1(7) . . . . ?
Pd1 C14 Cr1 C16 146.6(3) . . . . ?
Pd1 C14 Cr1 C15 61.6(3) . . . . ?
Pd1 C14 Cr1 C5 -32.9(5) . . . . ?
Pd1 C14 Cr1 C6 -49.5(3) . . . . ?
Pd1 C14 Cr1 C3 -132.0(4) . . . . ?
Pd1 C14 Cr1 C4 -76.2(11) . . . . ?
Pd1 C14 Cr1 C2 -117.2(3) . . . . ?
Pd1 C14 Cr1 C1 -84.6(3) . . . . ?
Pd2 C39 Cr2 C40 -63.0(3) . . . . ?
Pd2 C39 Cr2 C41 -149.1(4) . . . . ?
Pd2 C39 Cr2 C30 31.2(5) . . . . ?
Pd2 C39 Cr2 C28 129.9(4) . . . . ?
Pd2 C39 Cr2 C31 48.0(3) . . . . ?
Pd2 C39 Cr2 C27 115.9(3) . . . . ?
Pd2 C39 Cr2 C29 74.2(11) . . . . ?
Pd2 C39 Cr2 C26 83.3(3) . . . . ?

_refine_diff_density_max         1.137
_refine_diff_density_min         -1.652
_refine_diff_density_rms         0.248

_shelxl_version_number           2013-4


_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive,Light-sensitive'
####################################################################### 
# 
# 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_cis-3c
_database_code_depnum_ccdc_archive 'CCDC 1522985'
_audit_update_record             
;
2017-03-09 deposited with the CCDC.
2017-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H27 Cr N O3 Pd, C7 H8'
_chemical_formula_sum            'C39 H35 Cr N O3 Pd'
_chemical_formula_weight         724.08

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'
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.275(1)
_cell_length_b                   20.459(1)
_cell_length_c                   12.392(1)
_cell_angle_alpha                90
_cell_angle_beta                 91.707(1)
_cell_angle_gamma                90
_cell_volume                     3110.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    7885
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      30.034

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.968
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.869358
_exptl_absorpt_correction_T_max  1.20202
_exptl_absorpt_process_details   DENZO/SCALEPACK

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26638
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.935
_diffrn_reflns_theta_max         30.031
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             8884
_reflns_number_gt                7497
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+14.9669P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8884
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.1398
_refine_ls_wR_factor_gt          0.1320
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.50569(3) 0.12343(2) 0.92328(2) 0.02149(8) Uani 1 1 d . . . . .
Cr1 Cr 0.55687(6) 0.14738(3) 1.14666(5) 0.02218(14) Uani 1 1 d . . . . .
O1 O 0.7621(3) 0.1797(2) 1.2723(3) 0.0535(11) Uani 1 1 d . . . . .
O2 O 0.6997(3) 0.04476(17) 1.0513(3) 0.0368(8) Uani 1 1 d . . . . .
O3 O 0.5982(3) 0.26299(16) 1.0035(3) 0.0345(7) Uani 1 1 d . . . . .
N1 N 0.6516(3) 0.13739(18) 0.8401(3) 0.0256(7) Uani 1 1 d . . . . .
C1 C 0.3498(4) 0.1162(2) 0.9870(3) 0.0252(8) Uani 1 1 d . . . . .
H1 H 0.316(4) 0.081(3) 0.967(4) 0.030 Uiso 1 1 d . U . . .
C2 C 0.3014(3) 0.1817(2) 0.9682(3) 0.0240(8) Uani 1 1 d . . . . .
C3 C 0.2415(4) 0.2072(2) 0.8802(3) 0.0293(9) Uani 1 1 d . . . . .
H3 H 0.2222 0.1803 0.8201 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2106(4) 0.2723(2) 0.8821(4) 0.0315(10) Uani 1 1 d . . . . .
H4 H 0.1690 0.2898 0.8229 0.038 Uiso 1 1 calc R U . . .
C5 C 0.2391(4) 0.3127(2) 0.9683(4) 0.0317(10) Uani 1 1 d . . . . .
H5 H 0.2186 0.3575 0.9664 0.038 Uiso 1 1 calc R U . . .
C6 C 0.2970(4) 0.2883(2) 1.0572(4) 0.0268(9) Uani 1 1 d . . . . .
H6 H 0.3166 0.3158 1.1165 0.032 Uiso 1 1 calc R U . . .
C7 C 0.3257(3) 0.2225(2) 1.0572(3) 0.0232(8) Uani 1 1 d . . . . .
C8 C 0.3819(3) 0.1832(2) 1.1397(3) 0.0219(8) Uani 1 1 d . . . . .
C9 C 0.4288(4) 0.1997(2) 1.2407(3) 0.0264(9) Uani 1 1 d . . . . .
H9 H 0.4287 0.2436 1.2657 0.032 Uiso 1 1 calc R U . . .
C10 C 0.4762(4) 0.1495(2) 1.3042(3) 0.0294(9) Uani 1 1 d . . . . .
H10 H 0.5082 0.1599 1.3728 0.035 Uiso 1 1 calc R U . . .
C11 C 0.4773(4) 0.0841(2) 1.2682(3) 0.0317(10) Uani 1 1 d . . . . .
H11 H 0.5055 0.0507 1.3143 0.038 Uiso 1 1 calc R U . . .
C12 C 0.4368(4) 0.0683(2) 1.1643(3) 0.0274(9) Uani 1 1 d . . . . .
H12 H 0.4423 0.0248 1.1381 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3880(4) 0.1169(2) 1.0993(3) 0.0242(8) Uani 1 1 d . . . . .
C14 C 0.7493(4) 0.1580(2) 0.8797(3) 0.0307(10) Uani 1 1 d . . . . .
H14 H 0.7576 0.1649 0.9553 0.037 Uiso 1 1 calc R U . . .
C15 C 0.8372(4) 0.1696(3) 0.8170(4) 0.0331(10) Uani 1 1 d . . . . .
H15 H 0.9043 0.1837 0.8493 0.040 Uiso 1 1 calc R U . . .
C16 C 0.8282(4) 0.1608(2) 0.7059(4) 0.0308(9) Uani 1 1 d . . . . .
C17 C 0.7269(3) 0.1393(2) 0.6650(3) 0.0265(9) Uani 1 1 d . . . . .
H17 H 0.7169 0.1325 0.5895 0.032 Uiso 1 1 calc R U . . .
C18 C 0.6405(3) 0.1279(2) 0.7325(3) 0.0223(8) Uani 1 1 d . . . . .
C19 C 0.5336(3) 0.1028(2) 0.6956(3) 0.0222(8) Uani 1 1 d . . . . .
C20 C 0.5109(4) 0.0842(2) 0.5887(3) 0.0256(8) Uani 1 1 d . . . . .
H20 H 0.5637 0.0912 0.5355 0.031 Uiso 1 1 calc R U . . .
C21 C 0.4115(4) 0.0554(2) 0.5596(3) 0.0265(9) Uani 1 1 d . . . . .
H21 H 0.3964 0.0436 0.4865 0.032 Uiso 1 1 calc R U . . .
C22 C 0.3346(4) 0.0439(2) 0.6368(3) 0.0248(8) Uani 1 1 d . . . . .
C23 C 0.3554(4) 0.0649(2) 0.7433(3) 0.0249(8) Uani 1 1 d . . . . .
H23 H 0.3010 0.0587 0.7953 0.030 Uiso 1 1 calc R U . . .
C24 C 0.4530(3) 0.09452(19) 0.7750(3) 0.0207(7) Uani 1 1 d . . . . .
C25 C 0.9251(4) 0.1732(3) 0.6338(4) 0.0370(11) Uani 1 1 d . . . . .
C26 C 0.9655(8) 0.2461(5) 0.6468(8) 0.063(2) Uani 0.753(7) 1 d . . P A 1
H26A H 0.9820 0.2552 0.7232 0.094 Uiso 0.753(7) 1 calc R U P A 1
H26B H 0.9084 0.2759 0.6201 0.094 Uiso 0.753(7) 1 calc R U P A 1
H26C H 1.0314 0.2525 0.6052 0.094 Uiso 0.753(7) 1 calc R U P A 1
C27 C 1.0207(6) 0.1311(5) 0.6727(9) 0.072(3) Uani 0.753(7) 1 d . . P A 1
H27A H 1.0860 0.1434 0.6338 0.108 Uiso 0.753(7) 1 calc R U P A 1
H27B H 1.0039 0.0850 0.6590 0.108 Uiso 0.753(7) 1 calc R U P A 1
H27C H 1.0339 0.1378 0.7503 0.108 Uiso 0.753(7) 1 calc R U P A 1
C28 C 0.9013(7) 0.1644(6) 0.5140(6) 0.070(3) Uani 0.753(7) 1 d . . P A 1
H28A H 0.8397 0.1922 0.4915 0.104 Uiso 0.753(7) 1 calc R U P A 1
H28B H 0.8830 0.1185 0.4992 0.104 Uiso 0.753(7) 1 calc R U P A 1
H28C H 0.9656 0.1767 0.4737 0.104 Uiso 0.753(7) 1 calc R U P A 1
C26A C 1.016(2) 0.2020(15) 0.695(2) 0.063(2) Uani 0.247(7) 1 d . . P A 2
H26D H 1.0538 0.1678 0.7372 0.094 Uiso 0.247(7) 1 calc R U P A 2
H26E H 0.9884 0.2353 0.7444 0.094 Uiso 0.247(7) 1 calc R U P A 2
H26F H 1.0666 0.2222 0.6456 0.094 Uiso 0.247(7) 1 calc R U P A 2
C27A C 0.955(2) 0.1032(16) 0.580(3) 0.072(3) Uani 0.247(7) 1 d . . P A 2
H27D H 0.9214 0.1007 0.5069 0.108 Uiso 0.247(7) 1 calc R U P A 2
H27E H 0.9262 0.0678 0.6241 0.108 Uiso 0.247(7) 1 calc R U P A 2
H27F H 1.0339 0.0990 0.5756 0.108 Uiso 0.247(7) 1 calc R U P A 2
C28A C 0.888(2) 0.2188(18) 0.547(2) 0.070(3) Uani 0.247(7) 1 d . . P A 2
H28D H 0.9458 0.2231 0.4939 0.104 Uiso 0.247(7) 1 calc R U P A 2
H28E H 0.8728 0.2617 0.5778 0.104 Uiso 0.247(7) 1 calc R U P A 2
H28F H 0.8222 0.2015 0.5108 0.104 Uiso 0.247(7) 1 calc R U P A 2
C29 C 0.2318(4) 0.0070(2) 0.6088(4) 0.0352(10) Uani 1 1 d . . . . .
H29A H 0.1849 0.0063 0.6714 0.053 Uiso 1 1 calc R U . . .
H29B H 0.2500 -0.0379 0.5885 0.053 Uiso 1 1 calc R U . . .
H29C H 0.1934 0.0286 0.5481 0.053 Uiso 1 1 calc R U . . .
C30 C 0.6828(4) 0.1687(2) 1.2236(4) 0.0334(10) Uani 1 1 d . . . . .
C31 C 0.6417(4) 0.0849(2) 1.0819(3) 0.0284(9) Uani 1 1 d . . . . .
C32 C 0.5827(4) 0.2161(2) 1.0537(3) 0.0286(9) 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
Pd1 C24 2.019(4) . ?
Pd1 C1 2.097(5) . ?
Pd1 N1 2.112(4) . ?
Pd1 C32 2.647(4) . ?
Pd1 Cr1 2.8625(7) . ?
Cr1 C30 1.844(5) . ?
Cr1 C31 1.847(5) . ?
Cr1 C32 1.851(5) . ?
Cr1 C12 2.204(5) . ?
Cr1 C10 2.215(4) . ?
Cr1 C13 2.227(4) . ?
Cr1 C11 2.233(5) . ?
Cr1 C9 2.254(4) . ?
Cr1 C8 2.269(4) . ?
O1 C30 1.152(6) . ?
O2 C31 1.159(5) . ?
O3 C32 1.162(5) . ?
N1 C18 1.350(5) . ?
N1 C14 1.350(6) . ?
C1 C13 1.456(5) . ?
C1 C2 1.482(6) . ?
C1 H1 0.87(5) . ?
C2 C3 1.398(6) . ?
C2 C7 1.408(6) . ?
C3 C4 1.386(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.458(5) . ?
C8 C9 1.404(5) . ?
C8 C13 1.448(6) . ?
C9 C10 1.409(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.409(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.404(6) . ?
C12 H12 0.9500 . ?
C14 C15 1.369(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(6) . ?
C16 C25 1.530(7) . ?
C17 C18 1.390(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.469(6) . ?
C19 C20 1.398(5) . ?
C19 C24 1.426(6) . ?
C20 C21 1.393(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.405(6) . ?
C22 C29 1.502(6) . ?
C23 C24 1.389(6) . ?
C23 H23 0.9500 . ?
C25 C26A 1.46(3) . ?
C25 C28A 1.49(3) . ?
C25 C28 1.516(9) . ?
C25 C27 1.523(10) . ?
C25 C26 1.578(10) . ?
C25 C27A 1.63(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 Pd1 C1 92.92(16) . . ?
C24 Pd1 N1 81.29(15) . . ?
C1 Pd1 N1 171.82(15) . . ?
C24 Pd1 C32 149.82(15) . . ?
C1 Pd1 C32 97.71(15) . . ?
N1 Pd1 C32 84.75(14) . . ?
C24 Pd1 Cr1 170.31(12) . . ?
C1 Pd1 Cr1 79.89(11) . . ?
N1 Pd1 Cr1 106.50(9) . . ?
C32 Pd1 Cr1 39.01(10) . . ?
C30 Cr1 C31 85.0(2) . . ?
C30 Cr1 C32 89.2(2) . . ?
C31 Cr1 C32 98.4(2) . . ?
C30 Cr1 C12 132.48(19) . . ?
C31 Cr1 C12 85.55(19) . . ?
C32 Cr1 C12 138.31(18) . . ?
C30 Cr1 C10 86.0(2) . . ?
C31 Cr1 C10 131.96(19) . . ?
C32 Cr1 C10 128.56(19) . . ?
C12 Cr1 C10 66.98(17) . . ?
C30 Cr1 C13 164.14(19) . . ?
C31 Cr1 C13 102.99(18) . . ?
C32 Cr1 C13 102.93(18) . . ?
C12 Cr1 C13 36.93(15) . . ?
C10 Cr1 C13 78.49(16) . . ?
C30 Cr1 C11 99.5(2) . . ?
C31 Cr1 C11 98.95(19) . . ?
C32 Cr1 C11 161.19(19) . . ?
C12 Cr1 C11 36.89(16) . . ?
C10 Cr1 C11 36.94(17) . . ?
C13 Cr1 C11 65.97(16) . . ?
C30 Cr1 C9 101.93(19) . . ?
C31 Cr1 C9 164.53(19) . . ?
C32 Cr1 C9 95.53(18) . . ?
C12 Cr1 C9 79.55(16) . . ?
C10 Cr1 C9 36.74(15) . . ?
C13 Cr1 C9 67.11(15) . . ?
C11 Cr1 C9 66.46(17) . . ?
C30 Cr1 C8 136.15(19) . . ?
C31 Cr1 C8 138.81(17) . . ?
C32 Cr1 C8 84.87(18) . . ?
C12 Cr1 C8 66.78(16) . . ?
C10 Cr1 C8 65.15(15) . . ?
C13 Cr1 C8 37.56(15) . . ?
C11 Cr1 C8 77.29(16) . . ?
C9 Cr1 C8 36.15(14) . . ?
C30 Cr1 Pd1 134.17(16) . . ?
C31 Cr1 Pd1 64.65(13) . . ?
C32 Cr1 Pd1 64.19(13) . . ?
C12 Cr1 Pd1 80.92(11) . . ?
C10 Cr1 Pd1 139.86(12) . . ?
C13 Cr1 Pd1 61.42(10) . . ?
C11 Cr1 Pd1 117.73(12) . . ?
C9 Cr1 Pd1 116.42(11) . . ?
C8 Cr1 Pd1 80.70(10) . . ?
C18 N1 C14 117.8(4) . . ?
C18 N1 Pd1 113.6(3) . . ?
C14 N1 Pd1 128.4(3) . . ?
C13 C1 C2 104.9(3) . . ?
C13 C1 Pd1 95.0(3) . . ?
C2 C1 Pd1 104.1(3) . . ?
C13 C1 H1 114(3) . . ?
C2 C1 H1 122(3) . . ?
Pd1 C1 H1 113(3) . . ?
C3 C2 C7 118.9(4) . . ?
C3 C2 C1 131.3(4) . . ?
C7 C2 C1 109.8(3) . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 121.5(4) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 118.2(4) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C6 C7 C2 121.8(4) . . ?
C6 C7 C8 130.4(4) . . ?
C2 C7 C8 107.8(3) . . ?
C9 C8 C13 120.6(4) . . ?
C9 C8 C7 131.7(4) . . ?
C13 C8 C7 107.6(3) . . ?
C9 C8 Cr1 71.4(2) . . ?
C13 C8 Cr1 69.6(2) . . ?
C7 C8 Cr1 129.2(3) . . ?
C8 C9 C10 118.3(4) . . ?
C8 C9 Cr1 72.5(2) . . ?
C10 C9 Cr1 70.1(2) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
Cr1 C9 H9 128.7 . . ?
C9 C10 C11 121.5(4) . . ?
C9 C10 Cr1 73.1(2) . . ?
C11 C10 Cr1 72.2(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
Cr1 C10 H10 127.6 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 Cr1 70.5(3) . . ?
C10 C11 Cr1 70.9(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
Cr1 C11 H11 131.6 . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 Cr1 72.4(3) . . ?
C11 C12 Cr1 72.6(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
Cr1 C12 H12 126.7 . . ?
C12 C13 C8 119.4(4) . . ?
C12 C13 C1 131.4(4) . . ?
C8 C13 C1 108.8(3) . . ?
C12 C13 Cr1 70.7(3) . . ?
C8 C13 Cr1 72.8(2) . . ?
C1 C13 Cr1 121.7(3) . . ?
N1 C14 C15 123.6(4) . . ?
N1 C14 H14 118.2 . . ?
C15 C14 H14 118.2 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 116.3(4) . . ?
C15 C16 C25 121.1(4) . . ?
C17 C16 C25 122.6(4) . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
N1 C18 C17 120.9(4) . . ?
N1 C18 C19 114.9(3) . . ?
C17 C18 C19 124.1(4) . . ?
C20 C19 C24 119.9(4) . . ?
C20 C19 C18 122.8(4) . . ?
C24 C19 C18 117.2(3) . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.3(4) . . ?
C21 C22 C29 120.7(4) . . ?
C23 C22 C29 120.0(4) . . ?
C24 C23 C22 122.1(4) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C19 117.8(4) . . ?
C23 C24 Pd1 129.5(3) . . ?
C19 C24 Pd1 112.6(3) . . ?
C26A C25 C28A 109.8(17) . . ?
C28 C25 C27 111.5(7) . . ?
C26A C25 C16 111.0(11) . . ?
C28A C25 C16 107.7(11) . . ?
C28 C25 C16 114.9(5) . . ?
C27 C25 C16 109.1(5) . . ?
C28 C25 C26 105.3(7) . . ?
C27 C25 C26 105.4(7) . . ?
C16 C25 C26 110.2(5) . . ?
C26A C25 C27A 113.3(17) . . ?
C28A C25 C27A 108.6(17) . . ?
C16 C25 C27A 106.3(10) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25 C27A H27D 109.5 . . ?
C25 C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C25 C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25 C28A H28D 109.5 . . ?
C25 C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C25 C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C22 C29 H29A 109.5 . . ?
C22 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C22 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 Cr1 177.5(5) . . ?
O2 C31 Cr1 173.3(4) . . ?
O3 C32 Cr1 173.6(4) . . ?
O3 C32 Pd1 109.1(3) . . ?
Cr1 C32 Pd1 76.80(15) . . ?

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
C13 C1 C2 C3 -172.0(5) . . . . ?
Pd1 C1 C2 C3 88.8(5) . . . . ?
C13 C1 C2 C7 9.5(5) . . . . ?
Pd1 C1 C2 C7 -89.7(4) . . . . ?
C7 C2 C3 C4 1.8(7) . . . . ?
C1 C2 C3 C4 -176.6(5) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
C3 C4 C5 C6 -1.9(7) . . . . ?
C4 C5 C6 C7 0.1(7) . . . . ?
C5 C6 C7 C2 2.7(7) . . . . ?
C5 C6 C7 C8 -177.3(4) . . . . ?
C3 C2 C7 C6 -3.6(7) . . . . ?
C1 C2 C7 C6 175.1(4) . . . . ?
C3 C2 C7 C8 176.4(4) . . . . ?
C1 C2 C7 C8 -4.9(5) . . . . ?
C6 C7 C8 C9 -3.8(8) . . . . ?
C2 C7 C8 C9 176.2(5) . . . . ?
C6 C7 C8 C13 178.3(4) . . . . ?
C2 C7 C8 C13 -1.7(5) . . . . ?
C6 C7 C8 Cr1 -103.9(5) . . . . ?
C2 C7 C8 Cr1 76.1(5) . . . . ?
C13 C8 C9 C10 -3.7(6) . . . . ?
C7 C8 C9 C10 178.7(4) . . . . ?
Cr1 C8 C9 C10 -54.9(4) . . . . ?
C13 C8 C9 Cr1 51.2(4) . . . . ?
C7 C8 C9 Cr1 -126.4(5) . . . . ?
C8 C9 C10 C11 0.1(7) . . . . ?
Cr1 C9 C10 C11 -55.9(4) . . . . ?
C8 C9 C10 Cr1 56.1(4) . . . . ?
C9 C10 C11 C12 4.0(7) . . . . ?
Cr1 C10 C11 C12 -52.3(4) . . . . ?
C9 C10 C11 Cr1 56.4(4) . . . . ?
C10 C11 C12 C13 -4.6(7) . . . . ?
Cr1 C11 C12 C13 -57.1(4) . . . . ?
C10 C11 C12 Cr1 52.5(4) . . . . ?
C11 C12 C13 C8 1.1(7) . . . . ?
Cr1 C12 C13 C8 -56.1(4) . . . . ?
C11 C12 C13 C1 172.9(5) . . . . ?
Cr1 C12 C13 C1 115.7(5) . . . . ?
C11 C12 C13 Cr1 57.2(4) . . . . ?
C9 C8 C13 C12 3.1(6) . . . . ?
C7 C8 C13 C12 -178.8(4) . . . . ?
Cr1 C8 C13 C12 55.1(4) . . . . ?
C9 C8 C13 C1 -170.4(4) . . . . ?
C7 C8 C13 C1 7.7(5) . . . . ?
Cr1 C8 C13 C1 -118.4(3) . . . . ?
C9 C8 C13 Cr1 -52.0(4) . . . . ?
C7 C8 C13 Cr1 126.1(3) . . . . ?
C2 C1 C13 C12 177.2(5) . . . . ?
Pd1 C1 C13 C12 -76.8(5) . . . . ?
C2 C1 C13 C8 -10.4(5) . . . . ?
Pd1 C1 C13 C8 95.6(3) . . . . ?
C2 C1 C13 Cr1 -91.3(4) . . . . ?
Pd1 C1 C13 Cr1 14.7(3) . . . . ?
C18 N1 C14 C15 -0.1(7) . . . . ?
Pd1 N1 C14 C15 -175.5(4) . . . . ?
N1 C14 C15 C16 0.7(8) . . . . ?
C14 C15 C16 C17 -0.7(7) . . . . ?
C14 C15 C16 C25 -179.9(5) . . . . ?
C15 C16 C17 C18 0.2(7) . . . . ?
C25 C16 C17 C18 179.4(4) . . . . ?
C14 N1 C18 C17 -0.4(6) . . . . ?
Pd1 N1 C18 C17 175.7(3) . . . . ?
C14 N1 C18 C19 177.5(4) . . . . ?
Pd1 N1 C18 C19 -6.5(5) . . . . ?
C16 C17 C18 N1 0.3(7) . . . . ?
C16 C17 C18 C19 -177.4(4) . . . . ?
N1 C18 C19 C20 -173.8(4) . . . . ?
C17 C18 C19 C20 4.0(7) . . . . ?
N1 C18 C19 C24 3.1(5) . . . . ?
C17 C18 C19 C24 -179.1(4) . . . . ?
C24 C19 C20 C21 -2.4(6) . . . . ?
C18 C19 C20 C21 174.4(4) . . . . ?
C19 C20 C21 C22 -1.1(6) . . . . ?
C20 C21 C22 C23 3.6(6) . . . . ?
C20 C21 C22 C29 -174.0(4) . . . . ?
C21 C22 C23 C24 -2.8(6) . . . . ?
C29 C22 C23 C24 174.8(4) . . . . ?
C22 C23 C24 C19 -0.5(6) . . . . ?
C22 C23 C24 Pd1 -175.6(3) . . . . ?
C20 C19 C24 C23 3.1(6) . . . . ?
C18 C19 C24 C23 -173.8(4) . . . . ?
C20 C19 C24 Pd1 179.0(3) . . . . ?
C18 C19 C24 Pd1 2.1(5) . . . . ?
C15 C16 C25 C26A -7.2(16) . . . . ?
C17 C16 C25 C26A 173.7(15) . . . . ?
C15 C16 C25 C28A -127.4(14) . . . . ?
C17 C16 C25 C28A 53.5(14) . . . . ?
C15 C16 C25 C28 -177.4(7) . . . . ?
C17 C16 C25 C28 3.4(9) . . . . ?
C15 C16 C25 C27 56.5(8) . . . . ?
C17 C16 C25 C27 -122.6(7) . . . . ?
C15 C16 C25 C26 -58.7(7) . . . . ?
C17 C16 C25 C26 122.2(6) . . . . ?
C15 C16 C25 C27A 116.4(13) . . . . ?
C17 C16 C25 C27A -62.8(13) . . . . ?
C30 Cr1 C32 Pd1 141.36(17) . . . . ?
C31 Cr1 C32 Pd1 56.49(16) . . . . ?
C12 Cr1 C32 Pd1 -36.2(3) . . . . ?
C10 Cr1 C32 Pd1 -134.46(17) . . . . ?
C13 Cr1 C32 Pd1 -48.99(15) . . . . ?
C11 Cr1 C32 Pd1 -100.5(5) . . . . ?
C9 Cr1 C32 Pd1 -116.73(13) . . . . ?
C8 Cr1 C32 Pd1 -82.14(12) . . . . ?

_refine_diff_density_max         0.872
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.118

_shelxl_version_number           2013-4


####################################################################### 
# 
# 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_cis-3d
_database_code_depnum_ccdc_archive 'CCDC 1532764'
_audit_update_record             
;
2017-02-14 deposited with the CCDC.
2017-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H30 Cr N2 O3 Pd'
_chemical_formula_sum            'C33 H30 Cr N2 O3 Pd'
_chemical_formula_weight         660.99

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'
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.3542(4)
_cell_length_b                   20.8076(7)
_cell_length_c                   12.4042(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.3670(10)
_cell_angle_gamma                90
_cell_volume                     3188.57(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8908
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      29.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.938
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  triumph
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26158
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.911
_diffrn_reflns_theta_max         29.020
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8473
_reflns_number_gt                6757
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+0.3977P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8473
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.54057(16) 0.09580(10) 0.22383(14) 0.0199(4) Uani 1 1 d . . . . .
C2 C 0.63841(17) 0.06842(10) 0.25524(15) 0.0224(4) Uani 1 1 d . . . . .
H2 H 0.6916 0.0605 0.2019 0.027 Uiso 1 1 calc R U . . .
C3 C 0.66209(17) 0.05181(10) 0.36342(16) 0.0240(4) Uani 1 1 d . . . . .
C4 C 0.58227(17) 0.06358(11) 0.44082(15) 0.0255(4) Uani 1 1 d . . . . .
H4 H 0.5954 0.0529 0.5142 0.031 Uiso 1 1 calc R U . . .
C5 C 0.48459(17) 0.09065(11) 0.41059(15) 0.0236(4) Uani 1 1 d . . . . .
H5 H 0.4317 0.0985 0.4642 0.028 Uiso 1 1 calc R U . . .
C6 C 0.46103(16) 0.10685(9) 0.30329(14) 0.0188(4) Uani 1 1 d . . . . .
C7 C 0.35596(16) 0.13113(9) 0.26788(15) 0.0193(4) Uani 1 1 d . . . . .
C8 C 0.27022(16) 0.14664(10) 0.33635(15) 0.0224(4) Uani 1 1 d . . . . .
H8 H 0.2806 0.1437 0.4121 0.027 Uiso 1 1 calc R U . . .
C9 C 0.17047(17) 0.16623(10) 0.29626(16) 0.0243(4) Uani 1 1 d . . . . .
C10 C 0.16101(18) 0.17038(11) 0.18425(17) 0.0284(5) Uani 1 1 d . . . . .
H10 H 0.0941 0.1827 0.1522 0.034 Uiso 1 1 calc R U . . .
C11 C 0.24806(17) 0.15673(11) 0.12065(16) 0.0266(4) Uani 1 1 d . . . . .
H11 H 0.2399 0.1613 0.0448 0.032 Uiso 1 1 calc R U . . .
C12 C 0.8248(2) -0.00695(14) 0.3109(2) 0.0449(6) Uani 1 1 d . . . . .
H12A H 0.7812 -0.0414 0.2786 0.067 Uiso 1 1 calc R U . . .
H12B H 0.8897 -0.0254 0.3445 0.067 Uiso 1 1 calc R U . . .
H12C H 0.8462 0.0235 0.2547 0.067 Uiso 1 1 calc R U . . .
C13 C 0.7827(2) 0.00771(14) 0.5017(2) 0.0434(6) Uani 1 1 d . . . . .
H13A H 0.7654 0.0437 0.5496 0.065 Uiso 1 1 calc R U . . .
H13B H 0.8593 -0.0037 0.5103 0.065 Uiso 1 1 calc R U . . .
H13C H 0.7376 -0.0294 0.5203 0.065 Uiso 1 1 calc R U . . .
C14 C 0.07368(18) 0.18106(12) 0.36891(18) 0.0314(5) Uani 1 1 d . . . . .
C15 C 0.1027(2) 0.17914(18) 0.4884(2) 0.0594(9) Uani 1 1 d . . . . .
H15A H 0.1593 0.2109 0.5037 0.089 Uiso 1 1 calc R U . . .
H15B H 0.1290 0.1362 0.5074 0.089 Uiso 1 1 calc R U . . .
H15C H 0.0383 0.1891 0.5310 0.089 Uiso 1 1 calc R U . . .
C16 C -0.0109(3) 0.12839(17) 0.3472(3) 0.0633(9) Uani 1 1 d . . . . .
H16A H -0.0766 0.1377 0.3882 0.095 Uiso 1 1 calc R U . . .
H16B H 0.0184 0.0866 0.3695 0.095 Uiso 1 1 calc R U . . .
H16C H -0.0284 0.1273 0.2700 0.095 Uiso 1 1 calc R U . . .
C17 C 0.0259(3) 0.24587(17) 0.3427(3) 0.0766(12) Uani 1 1 d . . . . .
H17A H 0.0805 0.2793 0.3547 0.115 Uiso 1 1 calc R U . . .
H17B H -0.0365 0.2539 0.3892 0.115 Uiso 1 1 calc R U . . .
H17C H 0.0024 0.2466 0.2671 0.115 Uiso 1 1 calc R U . . .
C18 C 0.64522(16) 0.11153(10) 0.00944(15) 0.0217(4) Uani 1 1 d . . . . .
H18 H 0.6882 0.0730 0.0320 0.026 Uiso 1 1 calc R U . . .
C19 C 0.60941(17) 0.11378(10) -0.10275(15) 0.0217(4) Uani 1 1 d . . . . .
C20 C 0.55947(18) 0.06632(11) -0.16794(16) 0.0268(4) Uani 1 1 d . . . . .
H20 H 0.5529 0.0234 -0.1426 0.032 Uiso 1 1 calc R U . . .
C21 C 0.51963(19) 0.08316(11) -0.27046(16) 0.0312(5) Uani 1 1 d . . . . .
H21 H 0.4903 0.0509 -0.3164 0.037 Uiso 1 1 calc R U . . .
C22 C 0.5229(2) 0.14739(12) -0.30560(16) 0.0330(5) Uani 1 1 d . . . . .
H22 H 0.4919 0.1582 -0.3735 0.040 Uiso 1 1 calc R U . . .
C23 C 0.57092(18) 0.19587(11) -0.24295(16) 0.0279(5) Uani 1 1 d . . . . .
H23 H 0.5724 0.2391 -0.2674 0.034 Uiso 1 1 calc R U . . .
C24 C 0.61704(17) 0.17862(10) -0.14236(15) 0.0229(4) Uani 1 1 d . . . . .
C25 C 0.67364(16) 0.21642(10) -0.06032(16) 0.0227(4) Uani 1 1 d . . . . .
C26 C 0.70425(18) 0.28081(11) -0.06015(18) 0.0288(5) Uani 1 1 d . . . . .
H26 H 0.6857 0.3083 -0.1186 0.035 Uiso 1 1 calc R U . . .
C27 C 0.76218(19) 0.30352(12) 0.0271(2) 0.0357(5) Uani 1 1 d . . . . .
H27 H 0.7839 0.3473 0.0292 0.043 Uiso 1 1 calc R U . . .
C28 C 0.78938(18) 0.26267(12) 0.11260(19) 0.0342(5) Uani 1 1 d . . . . .
H28 H 0.8314 0.2789 0.1709 0.041 Uiso 1 1 calc R U . . .
C29 C 0.75637(17) 0.19911(12) 0.11415(17) 0.0292(5) Uani 1 1 d . . . . .
H29 H 0.7745 0.1721 0.1733 0.035 Uiso 1 1 calc R U . . .
C30 C 0.69606(16) 0.17548(10) 0.02761(16) 0.0222(4) Uani 1 1 d . . . . .
C31 C 0.41762(17) 0.21363(10) -0.05251(15) 0.0242(4) Uani 1 1 d . . . . .
C32 C 0.35627(18) 0.08447(10) -0.08114(16) 0.0251(4) Uani 1 1 d . . . . .
C33 C 0.3184(2) 0.16896(11) -0.22139(17) 0.0323(5) Uani 1 1 d . . . . .
N1 N 0.34456(14) 0.13724(8) 0.15942(13) 0.0217(3) Uani 1 1 d . . . . .
N2 N 0.76195(17) 0.02607(11) 0.39151(15) 0.0380(5) Uani 1 1 d . . . . .
O1 O 0.40402(14) 0.25904(8) -0.00104(12) 0.0334(4) Uani 1 1 d . . . . .
O2 O 0.29888(14) 0.04510(8) -0.04969(13) 0.0341(4) Uani 1 1 d . . . . .
O3 O 0.24079(17) 0.18090(10) -0.26893(16) 0.0535(5) Uani 1 1 d . . . . .
Cr1 Cr 0.44220(3) 0.14559(2) -0.14672(2) 0.02066(8) Uani 1 1 d . . . . .
Pd1 Pd 0.48994(2) 0.12086(2) 0.07516(2) 0.01895(5) 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 C2 1.390(3) . ?
C1 C6 1.415(3) . ?
C1 Pd1 2.0124(18) . ?
C2 C3 1.414(3) . ?
C2 H2 0.9500 . ?
C3 N2 1.387(3) . ?
C3 C4 1.402(3) . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.458(3) . ?
C7 N1 1.358(2) . ?
C7 C8 1.400(3) . ?
C8 C9 1.387(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(3) . ?
C9 C14 1.533(3) . ?
C10 C11 1.368(3) . ?
C10 H10 0.9500 . ?
C11 N1 1.345(3) . ?
C11 H11 0.9500 . ?
C12 N2 1.444(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N2 1.441(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C17 1.507(4) . ?
C14 C15 1.523(4) . ?
C14 C16 1.537(4) . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.458(3) . ?
C18 C30 1.488(3) . ?
C18 Pd1 2.0982(19) . ?
C18 H18 1.0000 . ?
C19 C20 1.415(3) . ?
C19 C24 1.439(3) . ?
C19 Cr1 2.233(2) . ?
C20 C21 1.405(3) . ?
C20 Cr1 2.212(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.406(3) . ?
C21 Cr1 2.231(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.403(3) . ?
C22 Cr1 2.215(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.415(3) . ?
C23 Cr1 2.252(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.461(3) . ?
C24 Cr1 2.267(2) . ?
C25 C26 1.392(3) . ?
C25 C30 1.410(3) . ?
C26 C27 1.377(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(3) . ?
C29 H29 0.9500 . ?
C31 O1 1.153(3) . ?
C31 Cr1 1.862(2) . ?
C31 Pd1 2.648(2) . ?
C32 O2 1.153(3) . ?
C32 Cr1 1.848(2) . ?
C32 Pd1 2.649(2) . ?
C33 O3 1.149(3) . ?
C33 Cr1 1.848(2) . ?
N1 Pd1 2.1115(17) . ?
Cr1 Pd1 2.8576(3) . ?

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 C6 118.56(17) . . ?
C2 C1 Pd1 128.89(14) . . ?
C6 C1 Pd1 112.52(14) . . ?
C1 C2 C3 122.70(18) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
N2 C3 C4 121.58(19) . . ?
N2 C3 C2 120.71(19) . . ?
C4 C3 C2 117.70(19) . . ?
C5 C4 C3 120.16(18) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 122.10(18) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 118.78(18) . . ?
C5 C6 C7 123.26(17) . . ?
C1 C6 C7 117.86(16) . . ?
N1 C7 C8 120.37(18) . . ?
N1 C7 C6 114.68(17) . . ?
C8 C7 C6 124.95(17) . . ?
C9 C8 C7 121.62(18) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 116.32(19) . . ?
C8 C9 C14 122.88(18) . . ?
C10 C9 C14 120.78(19) . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
N1 C11 C10 123.69(19) . . ?
N1 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C14 C15 108.8(3) . . ?
C17 C14 C9 111.1(2) . . ?
C15 C14 C9 112.8(2) . . ?
C17 C14 C16 109.6(3) . . ?
C15 C14 C16 107.9(2) . . ?
C9 C14 C16 106.6(2) . . ?
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 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C30 103.95(16) . . ?
C19 C18 Pd1 95.47(13) . . ?
C30 C18 Pd1 104.15(12) . . ?
C19 C18 H18 116.8 . . ?
C30 C18 H18 116.8 . . ?
Pd1 C18 H18 116.8 . . ?
C20 C19 C24 119.22(18) . . ?
C20 C19 C18 130.64(19) . . ?
C24 C19 C18 109.62(17) . . ?
C20 C19 Cr1 70.62(13) . . ?
C24 C19 Cr1 72.62(12) . . ?
C18 C19 Cr1 121.13(13) . . ?
C21 C20 C19 119.5(2) . . ?
C21 C20 Cr1 72.29(13) . . ?
C19 C20 Cr1 72.26(12) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
Cr1 C20 H20 127.2 . . ?
C20 C21 C22 120.5(2) . . ?
C20 C21 Cr1 70.84(12) . . ?
C22 C21 Cr1 70.94(12) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
Cr1 C21 H21 131.3 . . ?
C23 C22 C21 121.6(2) . . ?
C23 C22 Cr1 73.16(12) . . ?
C21 C22 Cr1 72.18(11) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
Cr1 C22 H22 127.7 . . ?
C22 C23 C24 118.2(2) . . ?
C22 C23 Cr1 70.25(12) . . ?
C24 C23 Cr1 72.33(12) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
Cr1 C23 H23 128.7 . . ?
C23 C24 C19 120.80(19) . . ?
C23 C24 C25 131.77(19) . . ?
C19 C24 C25 107.40(17) . . ?
C23 C24 Cr1 71.19(12) . . ?
C19 C24 Cr1 70.09(12) . . ?
C25 C24 Cr1 129.17(13) . . ?
C26 C25 C30 121.9(2) . . ?
C26 C25 C24 130.40(19) . . ?
C30 C25 C24 107.71(18) . . ?
C27 C26 C25 118.1(2) . . ?
C27 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
C26 C27 C28 120.6(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 121.5(2) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 118.9(2) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C29 C30 C25 119.0(2) . . ?
C29 C30 C18 130.99(19) . . ?
C25 C30 C18 110.03(17) . . ?
O1 C31 Cr1 174.48(18) . . ?
O1 C31 Pd1 108.42(14) . . ?
Cr1 C31 Pd1 76.43(7) . . ?
O2 C32 Cr1 173.61(18) . . ?
O2 C32 Pd1 109.71(15) . . ?
Cr1 C32 Pd1 76.60(7) . . ?
O3 C33 Cr1 177.2(2) . . ?
C11 N1 C7 117.94(17) . . ?
C11 N1 Pd1 128.78(13) . . ?
C7 N1 Pd1 113.09(13) . . ?
C3 N2 C13 119.6(2) . . ?
C3 N2 C12 119.40(19) . . ?
C13 N2 C12 116.0(2) . . ?
C33 Cr1 C32 85.74(10) . . ?
C33 Cr1 C31 88.66(10) . . ?
C32 Cr1 C31 98.66(9) . . ?
C33 Cr1 C20 132.62(9) . . ?
C32 Cr1 C20 85.28(9) . . ?
C31 Cr1 C20 138.70(9) . . ?
C33 Cr1 C22 85.73(10) . . ?
C32 Cr1 C22 131.78(9) . . ?
C31 Cr1 C22 128.45(9) . . ?
C20 Cr1 C22 66.91(8) . . ?
C33 Cr1 C21 99.53(9) . . ?
C32 Cr1 C21 98.75(9) . . ?
C31 Cr1 C21 161.25(9) . . ?
C20 Cr1 C21 36.87(8) . . ?
C22 Cr1 C21 36.88(9) . . ?
C33 Cr1 C19 164.06(9) . . ?
C32 Cr1 C19 102.80(9) . . ?
C31 Cr1 C19 103.09(8) . . ?
C20 Cr1 C19 37.13(8) . . ?
C22 Cr1 C19 78.54(8) . . ?
C21 Cr1 C19 66.14(8) . . ?
C33 Cr1 C23 101.37(9) . . ?
C32 Cr1 C23 164.20(9) . . ?
C31 Cr1 C23 95.62(9) . . ?
C20 Cr1 C23 79.52(8) . . ?
C22 Cr1 C23 36.59(8) . . ?
C21 Cr1 C23 66.33(8) . . ?
C19 Cr1 C23 67.17(8) . . ?
C33 Cr1 C24 135.85(9) . . ?
C32 Cr1 C24 138.41(9) . . ?
C31 Cr1 C24 85.05(8) . . ?
C20 Cr1 C24 66.69(8) . . ?
C22 Cr1 C24 65.27(8) . . ?
C21 Cr1 C24 77.31(8) . . ?
C19 Cr1 C24 37.29(7) . . ?
C23 Cr1 C24 36.48(7) . . ?
C33 Cr1 Pd1 134.03(7) . . ?
C32 Cr1 Pd1 64.40(6) . . ?
C31 Cr1 Pd1 64.27(6) . . ?
C20 Cr1 Pd1 81.32(5) . . ?
C22 Cr1 Pd1 140.24(7) . . ?
C21 Cr1 Pd1 118.10(6) . . ?
C19 Cr1 Pd1 61.75(5) . . ?
C23 Cr1 Pd1 116.87(6) . . ?
C24 Cr1 Pd1 80.85(5) . . ?
C1 Pd1 C18 93.01(8) . . ?
C1 Pd1 N1 81.29(7) . . ?
C18 Pd1 N1 171.88(7) . . ?
C1 Pd1 C31 146.99(7) . . ?
C18 Pd1 C31 98.10(7) . . ?
N1 Pd1 C31 83.89(6) . . ?
C1 Pd1 C32 141.74(7) . . ?
C18 Pd1 C32 104.85(7) . . ?
N1 Pd1 C32 83.12(6) . . ?
C31 Pd1 C32 64.18(7) . . ?
C1 Pd1 Cr1 172.01(6) . . ?
C18 Pd1 Cr1 79.98(5) . . ?
N1 Pd1 Cr1 106.07(4) . . ?
C31 Pd1 Cr1 39.30(4) . . ?
C32 Pd1 Cr1 39.00(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
C6 C1 C2 C3 -0.7(3) . . . . ?
Pd1 C1 C2 C3 -178.44(16) . . . . ?
C1 C2 C3 N2 -178.3(2) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
N2 C3 C4 C5 178.5(2) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C4 C5 C6 C7 175.43(19) . . . . ?
C2 C1 C6 C5 0.9(3) . . . . ?
Pd1 C1 C6 C5 179.03(15) . . . . ?
C2 C1 C6 C7 -175.53(18) . . . . ?
Pd1 C1 C6 C7 2.6(2) . . . . ?
C5 C6 C7 N1 -172.89(19) . . . . ?
C1 C6 C7 N1 3.4(3) . . . . ?
C5 C6 C7 C8 6.1(3) . . . . ?
C1 C6 C7 C8 -177.64(19) . . . . ?
N1 C7 C8 C9 2.4(3) . . . . ?
C6 C7 C8 C9 -176.45(19) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C7 C8 C9 C14 177.6(2) . . . . ?
C8 C9 C10 C11 -1.3(3) . . . . ?
C14 C9 C10 C11 -179.7(2) . . . . ?
C9 C10 C11 N1 1.9(4) . . . . ?
C8 C9 C14 C17 128.8(3) . . . . ?
C10 C9 C14 C17 -52.8(3) . . . . ?
C8 C9 C14 C15 6.3(3) . . . . ?
C10 C9 C14 C15 -175.3(2) . . . . ?
C8 C9 C14 C16 -111.9(3) . . . . ?
C10 C9 C14 C16 66.5(3) . . . . ?
C30 C18 C19 C20 177.1(2) . . . . ?
Pd1 C18 C19 C20 -76.9(2) . . . . ?
C30 C18 C19 C24 -11.4(2) . . . . ?
Pd1 C18 C19 C24 94.64(16) . . . . ?
C30 C18 C19 Cr1 -92.50(17) . . . . ?
Pd1 C18 C19 Cr1 13.57(16) . . . . ?
C24 C19 C20 C21 0.8(3) . . . . ?
C18 C19 C20 C21 171.7(2) . . . . ?
Cr1 C19 C20 C21 56.80(18) . . . . ?
C24 C19 C20 Cr1 -55.97(17) . . . . ?
C18 C19 C20 Cr1 114.9(2) . . . . ?
C19 C20 C21 C22 -4.0(3) . . . . ?
Cr1 C20 C21 C22 52.74(19) . . . . ?
C19 C20 C21 Cr1 -56.78(18) . . . . ?
C20 C21 C22 C23 3.6(3) . . . . ?
Cr1 C21 C22 C23 56.3(2) . . . . ?
C20 C21 C22 Cr1 -52.69(19) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
Cr1 C22 C23 C24 56.04(18) . . . . ?
C21 C22 C23 Cr1 -55.8(2) . . . . ?
C22 C23 C24 C19 -3.5(3) . . . . ?
Cr1 C23 C24 C19 51.54(17) . . . . ?
C22 C23 C24 C25 178.8(2) . . . . ?
Cr1 C23 C24 C25 -126.2(2) . . . . ?
C22 C23 C24 Cr1 -55.02(18) . . . . ?
C20 C19 C24 C23 3.0(3) . . . . ?
C18 C19 C24 C23 -169.65(18) . . . . ?
Cr1 C19 C24 C23 -52.04(18) . . . . ?
C20 C19 C24 C25 -178.81(18) . . . . ?
C18 C19 C24 C25 8.6(2) . . . . ?
Cr1 C19 C24 C25 126.19(15) . . . . ?
C20 C19 C24 Cr1 55.00(17) . . . . ?
C18 C19 C24 Cr1 -117.62(15) . . . . ?
C23 C24 C25 C26 -4.1(4) . . . . ?
C19 C24 C25 C26 178.0(2) . . . . ?
Cr1 C24 C25 C26 -103.8(2) . . . . ?
C23 C24 C25 C30 176.1(2) . . . . ?
C19 C24 C25 C30 -1.8(2) . . . . ?
Cr1 C24 C25 C30 76.3(2) . . . . ?
C30 C25 C26 C27 2.9(3) . . . . ?
C24 C25 C26 C27 -176.9(2) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C26 C27 C28 C29 -2.1(3) . . . . ?
C27 C28 C29 C30 0.9(3) . . . . ?
C28 C29 C30 C25 2.1(3) . . . . ?
C28 C29 C30 C18 -176.4(2) . . . . ?
C26 C25 C30 C29 -4.0(3) . . . . ?
C24 C25 C30 C29 175.80(18) . . . . ?
C26 C25 C30 C18 174.72(18) . . . . ?
C24 C25 C30 C18 -5.4(2) . . . . ?
C19 C18 C30 C29 -171.1(2) . . . . ?
Pd1 C18 C30 C29 89.5(2) . . . . ?
C19 C18 C30 C25 10.4(2) . . . . ?
Pd1 C18 C30 C25 -89.07(16) . . . . ?
C10 C11 N1 C7 -0.3(3) . . . . ?
C10 C11 N1 Pd1 -174.96(17) . . . . ?
C8 C7 N1 C11 -1.9(3) . . . . ?
C6 C7 N1 C11 177.16(18) . . . . ?
C8 C7 N1 Pd1 173.62(15) . . . . ?
C6 C7 N1 Pd1 -7.4(2) . . . . ?
C4 C3 N2 C13 3.3(3) . . . . ?
C2 C3 N2 C13 -178.1(2) . . . . ?
C4 C3 N2 C12 157.1(2) . . . . ?
C2 C3 N2 C12 -24.3(3) . . . . ?
Pd1 C32 Cr1 C33 -143.95(8) . . . . ?
Pd1 C32 Cr1 C31 -55.96(8) . . . . ?
Pd1 C32 Cr1 C20 82.63(6) . . . . ?
Pd1 C32 Cr1 C22 135.65(10) . . . . ?
Pd1 C32 Cr1 C21 117.05(7) . . . . ?
Pd1 C32 Cr1 C19 49.67(7) . . . . ?
Pd1 C32 Cr1 C23 98.5(3) . . . . ?
Pd1 C32 Cr1 C24 36.34(12) . . . . ?
Pd1 C31 Cr1 C33 141.53(8) . . . . ?
Pd1 C31 Cr1 C32 56.05(8) . . . . ?
Pd1 C31 Cr1 C20 -36.66(13) . . . . ?
Pd1 C31 Cr1 C22 -134.99(9) . . . . ?
Pd1 C31 Cr1 C21 -102.0(3) . . . . ?
Pd1 C31 Cr1 C19 -49.35(7) . . . . ?
Pd1 C31 Cr1 C23 -117.18(7) . . . . ?
Pd1 C31 Cr1 C24 -82.21(6) . . . . ?

_refine_diff_density_max         0.699
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.075

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 289.9 48.5
2 0.000 0.500 0.500 289.9 47.3
_platon_squeeze_details          
;
The residual electron density was assigned to half a molecule of the
dichloromethane solvent [96/4 = 24 e per asymmetric unit; half a molecule
of C1H2Cl2 would give 21 e]. 
;


_shelxl_version_number           2013-4



###END
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Hygroscopic,Heat-sensitive,Oxygen-sensitive,Light-sensitive'
####################################################################### 
# 
# 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_trans-3c
_database_code_depnum_ccdc_archive 'CCDC 1522984'
_audit_update_record             
;
2017-03-09 deposited with the CCDC.
2017-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H0 Cl2 Cr N O3 Pd'
_chemical_formula_weight         687.64

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   21.3010(10)
_cell_length_b                   10.5940(10)
_cell_length_c                   13.0400(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2942.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             1332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.195
_shelx_estimated_absorpt_T_min   0.779
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21140
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.124
_diffrn_reflns_theta_max         30.011
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.719
_diffrn_reflns_point_group_measured_fraction_full 0.776
_reflns_number_total             6182
_reflns_number_gt                5877
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.393
_reflns_Friedel_fraction_max     0.423
_reflns_Friedel_fraction_full    0.533

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+5.2197P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1603 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.11(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6182
_refine_ls_number_parameters     377
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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_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 1.42636(2) 1.33634(3) 0.87407(4) 0.02117(9) Uani 1 1 d . . . . .
Cr1 Cr 1.47681(3) 1.41733(8) 1.05205(7) 0.02269(16) Uani 1 1 d . . . . .
O1 O 1.3484(2) 1.3007(4) 1.0734(4) 0.0324(9) Uani 1 1 d . . . . .
O2 O 1.4735(2) 1.6320(4) 0.9012(3) 0.0354(9) Uani 1 1 d . . . . .
O3 O 1.4228(2) 1.6047(5) 1.1996(4) 0.0467(13) Uani 1 1 d . . . . .
N1 N 1.40189(19) 1.2778(4) 0.7272(4) 0.0241(8) Uani 1 1 d . . . . .
C1 C 1.5052(2) 1.1957(5) 0.8892(4) 0.0253(11) Uani 1 1 d . . . . .
H1 H 1.524(3) 1.203(7) 0.819(6) 0.030 Uiso 1 1 d . U . . .
C2 C 1.4727(2) 1.0887(5) 0.9364(5) 0.0279(11) Uani 1 1 d . . . . .
C3 C 1.4417(2) 0.9853(5) 0.8921(6) 0.0352(15) Uani 1 1 d . . . . .
H3 H 1.4409 0.9751 0.8198 0.042 Uiso 1 1 calc R U . . .
C4 C 1.4127(3) 0.8995(6) 0.9545(7) 0.0446(18) Uani 1 1 d . . . . .
H4 H 1.3927 0.8284 0.9244 0.054 Uiso 1 1 calc R U . . .
C5 C 1.4116(3) 0.9132(6) 1.0635(7) 0.0422(17) Uani 1 1 d . . . . .
H5 H 1.3908 0.8526 1.1051 0.051 Uiso 1 1 calc R U . . .
C6 C 1.4411(3) 1.0157(6) 1.1078(6) 0.0358(13) Uani 1 1 d . . . . .
H6 H 1.4401 1.0280 1.1800 0.043 Uiso 1 1 calc R U . . .
C7 C 1.4726(2) 1.1012(5) 1.0439(5) 0.0279(10) Uani 1 1 d . . . . .
C8 C 1.5090(2) 1.2138(5) 1.0700(4) 0.0268(10) Uani 1 1 d . . . . .
C9 C 1.5197(2) 1.2776(6) 1.1625(5) 0.0291(11) Uani 1 1 d . . . . .
H9 H 1.5029 1.2461 1.2250 0.035 Uiso 1 1 calc R U . . .
C10 C 1.5558(3) 1.3894(6) 1.1613(5) 0.0327(12) Uani 1 1 d . . . . .
H10 H 1.5632 1.4339 1.2234 0.039 Uiso 1 1 calc R U . . .
C11 C 1.5807(2) 1.4351(6) 1.0688(5) 0.0328(14) Uani 1 1 d . . . . .
H11 H 1.6070 1.5076 1.0698 0.039 Uiso 1 1 calc R U . . .
C12 C 1.5678(2) 1.3761(6) 0.9751(5) 0.0280(11) Uani 1 1 d . . . . .
H12 H 1.5832 1.4109 0.9129 0.034 Uiso 1 1 calc R U . . .
C13 C 1.5317(2) 1.2648(5) 0.9737(4) 0.0253(10) Uani 1 1 d . . . . .
C14 C 1.4360(3) 1.2044(6) 0.6644(5) 0.0308(12) Uani 1 1 d . . . . .
H14 H 1.4756 1.1752 0.6881 0.037 Uiso 1 1 calc R U . . .
C15 C 1.4168(3) 1.1688(6) 0.5675(5) 0.0325(13) Uani 1 1 d . . . . .
H15 H 1.4432 1.1186 0.5252 0.039 Uiso 1 1 calc R U . . .
C16 C 1.3582(2) 1.2077(5) 0.5328(4) 0.0252(10) Uani 1 1 d . . . . .
C17 C 1.3232(2) 1.2837(5) 0.5968(4) 0.0241(10) Uani 1 1 d . . . . .
H17 H 1.2828 1.3114 0.5754 0.029 Uiso 1 1 calc R U . . .
C18 C 1.3460(2) 1.3207(5) 0.6925(5) 0.0192(9) Uani 1 1 d . . . . .
C19 C 1.3162(2) 1.4148(5) 0.7601(4) 0.0229(9) Uani 1 1 d . . . . .
C20 C 1.2598(2) 1.4751(6) 0.7361(5) 0.0309(12) Uani 1 1 d . . . . .
H20 H 1.2383 1.4542 0.6746 0.037 Uiso 1 1 calc R U . . .
C21 C 1.2351(3) 1.5649(6) 0.8012(5) 0.0350(13) Uani 1 1 d . . . . .
H21 H 1.1967 1.6051 0.7840 0.042 Uiso 1 1 calc R U . . .
C22 C 1.2657(2) 1.5976(5) 0.8918(5) 0.0292(12) Uani 1 1 d . . . . .
C23 C 1.3223(2) 1.5365(5) 0.9155(4) 0.0261(10) Uani 1 1 d . . . . .
H23 H 1.3434 1.5579 0.9774 0.031 Uiso 1 1 calc R U . . .
C24 C 1.3488(2) 1.4459(5) 0.8517(4) 0.0218(10) Uani 1 1 d . . . . .
C25 C 1.3363(3) 1.1683(5) 0.4253(4) 0.0296(11) Uani 1 1 d . . . . .
C26 C 1.3773(4) 1.2382(8) 0.3484(5) 0.0519(19) Uani 1 1 d . . . . .
H26A H 1.3643 1.2159 0.2786 0.078 Uiso 1 1 calc R U . . .
H26B H 1.4213 1.2144 0.3587 0.078 Uiso 1 1 calc R U . . .
H26C H 1.3726 1.3294 0.3585 0.078 Uiso 1 1 calc R U . . .
C27 C 1.2677(3) 1.2010(7) 0.4065(5) 0.0401(14) Uani 1 1 d . . . . .
H27A H 1.2606 1.2901 0.4228 0.060 Uiso 1 1 calc R U . . .
H27B H 1.2411 1.1483 0.4503 0.060 Uiso 1 1 calc R U . . .
H27C H 1.2573 1.1856 0.3344 0.060 Uiso 1 1 calc R U . . .
C28 C 1.3457(3) 1.0249(6) 0.4116(6) 0.0429(16) Uani 1 1 d . . . . .
H28A H 1.3224 0.9797 0.4649 0.064 Uiso 1 1 calc R U . . .
H28B H 1.3905 1.0047 0.4173 0.064 Uiso 1 1 calc R U . . .
H28C H 1.3303 0.9992 0.3439 0.064 Uiso 1 1 calc R U . . .
C29 C 1.2398(3) 1.6978(6) 0.9633(6) 0.0406(15) Uani 1 1 d . . . . .
H29A H 1.2679 1.7711 0.9633 0.061 Uiso 1 1 calc R U . . .
H29B H 1.2368 1.6635 1.0329 0.061 Uiso 1 1 calc R U . . .
H29C H 1.1981 1.7237 0.9398 0.061 Uiso 1 1 calc R U . . .
C30 C 1.3960(2) 1.3460(5) 1.0531(5) 0.0273(10) Uani 1 1 d . . . . .
C31 C 1.4708(2) 1.5454(5) 0.9543(5) 0.0291(11) Uani 1 1 d . . . . .
C32 C 1.4441(3) 1.5332(6) 1.1433(5) 0.0321(12) Uani 1 1 d . . . . .
Cl1 Cl 1.34065(14) 0.8346(3) 0.6943(3) 0.0926(10) Uani 1 1 d . . . . .
Cl2 Cl 1.23281(8) 0.9929(2) 0.65133(16) 0.0575(5) Uani 1 1 d . . . . .
C33 C 1.2998(4) 0.9665(8) 0.7248(8) 0.059(2) Uani 1 1 d . . . . .
H33A H 1.3280 1.0403 0.7175 0.071 Uiso 1 1 calc R U . . .
H33B H 1.2873 0.9612 0.7978 0.071 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C24 2.041(5) . ?
Pd1 N1 2.080(5) . ?
Pd1 C1 2.253(5) . ?
Pd1 C30 2.424(6) . ?
Pd1 C31 2.627(6) . ?
Pd1 Cr1 2.6976(10) . ?
Cr1 C32 1.846(6) . ?
Cr1 C31 1.866(6) . ?
Cr1 C30 1.881(5) . ?
Cr1 C10 2.225(6) . ?
Cr1 C12 2.225(5) . ?
Cr1 C11 2.232(5) . ?
Cr1 C13 2.240(5) . ?
Cr1 C9 2.258(6) . ?
Cr1 C8 2.274(5) . ?
O1 C30 1.151(7) . ?
O2 C31 1.150(7) . ?
O3 C32 1.148(8) . ?
N1 C14 1.343(7) . ?
N1 C18 1.352(6) . ?
C1 C13 1.438(7) . ?
C1 C2 1.463(8) . ?
C1 H1 1.01(7) . ?
C2 C3 1.404(8) . ?
C2 C7 1.408(9) . ?
C3 C4 1.368(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.429(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.463(8) . ?
C8 C9 1.401(8) . ?
C8 C13 1.450(8) . ?
C9 C10 1.413(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.404(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.407(8) . ?
C12 H12 0.9500 . ?
C14 C15 1.381(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(7) . ?
C16 C25 1.535(7) . ?
C17 C18 1.395(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.474(7) . ?
C19 C20 1.397(7) . ?
C19 C24 1.421(7) . ?
C20 C21 1.379(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.404(7) . ?
C22 C29 1.516(8) . ?
C23 C24 1.389(7) . ?
C23 H23 0.9500 . ?
C25 C27 1.520(8) . ?
C25 C26 1.521(9) . ?
C25 C28 1.543(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Cl1 C33 1.693(8) . ?
Cl2 C33 1.742(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?

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
C24 Pd1 N1 80.51(18) . . ?
C24 Pd1 C1 172.82(19) . . ?
N1 Pd1 C1 94.05(18) . . ?
C24 Pd1 C30 84.08(18) . . ?
N1 Pd1 C30 146.36(17) . . ?
C1 Pd1 C30 98.20(19) . . ?
C24 Pd1 C31 82.48(18) . . ?
N1 Pd1 C31 135.13(19) . . ?
C1 Pd1 C31 104.70(18) . . ?
C30 Pd1 C31 71.15(18) . . ?
C24 Pd1 Cr1 105.33(14) . . ?
N1 Pd1 Cr1 170.76(12) . . ?
C1 Pd1 Cr1 80.67(14) . . ?
C30 Pd1 Cr1 42.67(13) . . ?
C31 Pd1 Cr1 41.00(13) . . ?
C32 Cr1 C31 86.0(3) . . ?
C32 Cr1 C30 85.2(3) . . ?
C31 Cr1 C30 103.6(2) . . ?
C32 Cr1 C10 87.8(3) . . ?
C31 Cr1 C10 125.9(2) . . ?
C30 Cr1 C10 129.4(3) . . ?
C32 Cr1 C12 138.6(2) . . ?
C31 Cr1 C12 83.9(2) . . ?
C30 Cr1 C12 136.2(2) . . ?
C10 Cr1 C12 66.7(2) . . ?
C32 Cr1 C11 104.8(3) . . ?
C31 Cr1 C11 94.2(2) . . ?
C30 Cr1 C11 160.3(2) . . ?
C10 Cr1 C11 36.7(2) . . ?
C12 Cr1 C11 36.6(2) . . ?
C32 Cr1 C13 166.0(2) . . ?
C31 Cr1 C13 104.4(2) . . ?
C30 Cr1 C13 101.0(2) . . ?
C10 Cr1 C13 78.6(2) . . ?
C12 Cr1 C13 36.7(2) . . ?
C11 Cr1 C13 65.7(2) . . ?
C32 Cr1 C9 100.2(2) . . ?
C31 Cr1 C9 160.0(2) . . ?
C30 Cr1 C9 95.9(2) . . ?
C10 Cr1 C9 36.7(2) . . ?
C12 Cr1 C9 78.8(2) . . ?
C11 Cr1 C9 65.9(2) . . ?
C13 Cr1 C9 66.9(2) . . ?
C32 Cr1 C8 132.7(2) . . ?
C31 Cr1 C8 141.3(2) . . ?
C30 Cr1 C8 83.9(2) . . ?
C10 Cr1 C8 65.2(2) . . ?
C12 Cr1 C8 66.3(2) . . ?
C11 Cr1 C8 76.8(2) . . ?
C13 Cr1 C8 37.47(19) . . ?
C9 Cr1 C8 36.0(2) . . ?
C32 Cr1 Pd1 127.97(19) . . ?
C31 Cr1 Pd1 67.46(18) . . ?
C30 Cr1 Pd1 60.89(19) . . ?
C10 Cr1 Pd1 144.11(16) . . ?
C12 Cr1 Pd1 84.06(15) . . ?
C11 Cr1 Pd1 120.41(18) . . ?
C13 Cr1 Pd1 65.56(14) . . ?
C9 Cr1 Pd1 120.08(16) . . ?
C8 Cr1 Pd1 84.68(14) . . ?
C14 N1 C18 117.9(5) . . ?
C14 N1 Pd1 126.7(4) . . ?
C18 N1 Pd1 115.4(4) . . ?
C13 C1 C2 105.0(5) . . ?
C13 C1 Pd1 91.3(3) . . ?
C2 C1 Pd1 101.4(3) . . ?
C13 C1 H1 120(4) . . ?
C2 C1 H1 129(4) . . ?
Pd1 C1 H1 100(4) . . ?
C3 C2 C7 118.8(6) . . ?
C3 C2 C1 130.9(6) . . ?
C7 C2 C1 110.3(5) . . ?
C4 C3 C2 119.1(7) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 122.1(6) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C6 C5 C4 119.2(6) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 118.5(7) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C6 C7 C2 122.2(6) . . ?
C6 C7 C8 129.9(6) . . ?
C2 C7 C8 107.9(5) . . ?
C9 C8 C13 120.8(5) . . ?
C9 C8 C7 132.8(5) . . ?
C13 C8 C7 106.2(5) . . ?
C9 C8 Cr1 71.4(3) . . ?
C13 C8 Cr1 70.0(3) . . ?
C7 C8 Cr1 126.1(4) . . ?
C8 C9 C10 118.9(5) . . ?
C8 C9 Cr1 72.6(3) . . ?
C10 C9 Cr1 70.3(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
Cr1 C9 H9 128.7 . . ?
C11 C10 C9 120.3(6) . . ?
C11 C10 Cr1 71.9(3) . . ?
C9 C10 Cr1 72.9(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
Cr1 C10 H10 127.3 . . ?
C12 C11 C10 121.4(5) . . ?
C12 C11 Cr1 71.4(3) . . ?
C10 C11 Cr1 71.3(3) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
Cr1 C11 H11 130.7 . . ?
C11 C12 C13 119.5(6) . . ?
C11 C12 Cr1 72.0(3) . . ?
C13 C12 Cr1 72.2(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
Cr1 C12 H12 127.6 . . ?
C12 C13 C1 130.6(5) . . ?
C12 C13 C8 118.9(5) . . ?
C1 C13 C8 110.0(5) . . ?
C12 C13 Cr1 71.1(3) . . ?
C1 C13 Cr1 120.8(3) . . ?
C8 C13 Cr1 72.5(3) . . ?
N1 C14 C15 123.7(5) . . ?
N1 C14 H14 118.1 . . ?
C15 C14 H14 118.1 . . ?
C14 C15 C16 118.9(5) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 117.5(5) . . ?
C17 C16 C25 123.2(5) . . ?
C15 C16 C25 119.3(5) . . ?
C16 C17 C18 121.1(5) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
N1 C18 C17 120.8(5) . . ?
N1 C18 C19 114.0(5) . . ?
C17 C18 C19 125.0(5) . . ?
C20 C19 C24 120.1(5) . . ?
C20 C19 C18 123.1(5) . . ?
C24 C19 C18 116.7(4) . . ?
C21 C20 C19 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 121.1(5) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 118.3(5) . . ?
C21 C22 C29 121.7(5) . . ?
C23 C22 C29 120.0(5) . . ?
C24 C23 C22 122.4(5) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C19 117.8(5) . . ?
C23 C24 Pd1 129.5(4) . . ?
C19 C24 Pd1 112.5(3) . . ?
C27 C25 C26 109.5(6) . . ?
C27 C25 C16 112.1(5) . . ?
C26 C25 C16 107.1(5) . . ?
C27 C25 C28 109.3(5) . . ?
C26 C25 C28 109.2(6) . . ?
C16 C25 C28 109.5(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C29 H29A 109.5 . . ?
C22 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C22 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 Cr1 167.0(6) . . ?
O1 C30 Pd1 116.0(4) . . ?
Cr1 C30 Pd1 76.4(2) . . ?
O2 C31 Cr1 170.9(5) . . ?
O2 C31 Pd1 116.7(4) . . ?
Cr1 C31 Pd1 71.54(18) . . ?
O3 C32 Cr1 178.9(6) . . ?
Cl1 C33 Cl2 115.1(5) . . ?
Cl1 C33 H33A 108.5 . . ?
Cl2 C33 H33A 108.5 . . ?
Cl1 C33 H33B 108.5 . . ?
Cl2 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?

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
C13 C1 C2 C3 -175.5(5) . . . . ?
Pd1 C1 C2 C3 90.0(6) . . . . ?
C13 C1 C2 C7 7.2(5) . . . . ?
Pd1 C1 C2 C7 -87.3(4) . . . . ?
C7 C2 C3 C4 -0.4(8) . . . . ?
C1 C2 C3 C4 -177.5(5) . . . . ?
C2 C3 C4 C5 1.6(9) . . . . ?
C3 C4 C5 C6 -0.6(9) . . . . ?
C4 C5 C6 C7 -1.6(8) . . . . ?
C5 C6 C7 C2 2.8(8) . . . . ?
C5 C6 C7 C8 -177.8(5) . . . . ?
C3 C2 C7 C6 -1.8(7) . . . . ?
C1 C2 C7 C6 175.9(4) . . . . ?
C3 C2 C7 C8 178.7(4) . . . . ?
C1 C2 C7 C8 -3.6(6) . . . . ?
C6 C7 C8 C9 -6.2(10) . . . . ?
C2 C7 C8 C9 173.3(6) . . . . ?
C6 C7 C8 C13 179.1(5) . . . . ?
C2 C7 C8 C13 -1.4(6) . . . . ?
C6 C7 C8 Cr1 -104.1(6) . . . . ?
C2 C7 C8 Cr1 75.3(5) . . . . ?
C13 C8 C9 C10 -3.2(8) . . . . ?
C7 C8 C9 C10 -177.3(6) . . . . ?
Cr1 C8 C9 C10 -54.8(5) . . . . ?
C13 C8 C9 Cr1 51.7(4) . . . . ?
C7 C8 C9 Cr1 -122.4(6) . . . . ?
C8 C9 C10 C11 -0.4(8) . . . . ?
Cr1 C9 C10 C11 -56.3(5) . . . . ?
C8 C9 C10 Cr1 55.9(5) . . . . ?
C9 C10 C11 C12 3.7(9) . . . . ?
Cr1 C10 C11 C12 -53.1(5) . . . . ?
C9 C10 C11 Cr1 56.8(5) . . . . ?
C10 C11 C12 C13 -3.3(9) . . . . ?
Cr1 C11 C12 C13 -56.4(5) . . . . ?
C10 C11 C12 Cr1 53.1(5) . . . . ?
C11 C12 C13 C1 171.0(5) . . . . ?
Cr1 C12 C13 C1 114.7(5) . . . . ?
C11 C12 C13 C8 -0.2(8) . . . . ?
Cr1 C12 C13 C8 -56.5(4) . . . . ?
C11 C12 C13 Cr1 56.3(5) . . . . ?
C2 C1 C13 C12 -179.9(5) . . . . ?
Pd1 C1 C13 C12 -77.8(6) . . . . ?
C2 C1 C13 C8 -8.1(5) . . . . ?
Pd1 C1 C13 C8 94.0(4) . . . . ?
C2 C1 C13 Cr1 -89.2(5) . . . . ?
Pd1 C1 C13 Cr1 12.9(4) . . . . ?
C9 C8 C13 C12 3.5(8) . . . . ?
C7 C8 C13 C12 179.0(5) . . . . ?
Cr1 C8 C13 C12 55.8(4) . . . . ?
C9 C8 C13 C1 -169.4(5) . . . . ?
C7 C8 C13 C1 6.1(6) . . . . ?
Cr1 C8 C13 C1 -117.1(4) . . . . ?
C9 C8 C13 Cr1 -52.3(5) . . . . ?
C7 C8 C13 Cr1 123.2(4) . . . . ?
C18 N1 C14 C15 -1.0(9) . . . . ?
Pd1 N1 C14 C15 179.9(5) . . . . ?
N1 C14 C15 C16 -1.8(10) . . . . ?
C14 C15 C16 C17 2.0(9) . . . . ?
C14 C15 C16 C25 -179.8(6) . . . . ?
C15 C16 C17 C18 0.4(8) . . . . ?
C25 C16 C17 C18 -177.7(5) . . . . ?
C14 N1 C18 C17 3.5(8) . . . . ?
Pd1 N1 C18 C17 -177.3(4) . . . . ?
C14 N1 C18 C19 -171.6(5) . . . . ?
Pd1 N1 C18 C19 7.6(6) . . . . ?
C16 C17 C18 N1 -3.3(8) . . . . ?
C16 C17 C18 C19 171.3(5) . . . . ?
N1 C18 C19 C20 177.0(5) . . . . ?
C17 C18 C19 C20 2.1(8) . . . . ?
N1 C18 C19 C24 -1.1(7) . . . . ?
C17 C18 C19 C24 -176.0(5) . . . . ?
C24 C19 C20 C21 -0.2(9) . . . . ?
C18 C19 C20 C21 -178.2(5) . . . . ?
C19 C20 C21 C22 0.0(10) . . . . ?
C20 C21 C22 C23 -0.1(9) . . . . ?
C20 C21 C22 C29 178.8(6) . . . . ?
C21 C22 C23 C24 0.4(8) . . . . ?
C29 C22 C23 C24 -178.6(6) . . . . ?
C22 C23 C24 C19 -0.5(8) . . . . ?
C22 C23 C24 Pd1 -175.1(4) . . . . ?
C20 C19 C24 C23 0.4(7) . . . . ?
C18 C19 C24 C23 178.6(5) . . . . ?
C20 C19 C24 Pd1 175.9(4) . . . . ?
C18 C19 C24 Pd1 -5.9(6) . . . . ?
C17 C16 C25 C27 -11.0(8) . . . . ?
C15 C16 C25 C27 170.9(6) . . . . ?
C17 C16 C25 C26 109.3(6) . . . . ?
C15 C16 C25 C26 -68.9(7) . . . . ?
C17 C16 C25 C28 -132.5(6) . . . . ?
C15 C16 C25 C28 49.4(7) . . . . ?
C32 Cr1 C30 O1 -57(2) . . . . ?
C31 Cr1 C30 O1 -142(2) . . . . ?
C10 Cr1 C30 O1 26(2) . . . . ?
C12 Cr1 C30 O1 123(2) . . . . ?
C11 Cr1 C30 O1 65(2) . . . . ?
C13 Cr1 C30 O1 110(2) . . . . ?
C9 Cr1 C30 O1 43(2) . . . . ?
C8 Cr1 C30 O1 77(2) . . . . ?
Pd1 Cr1 C30 O1 164(2) . . . . ?
C32 Cr1 C30 Pd1 138.9(2) . . . . ?
C31 Cr1 C30 Pd1 54.2(2) . . . . ?
C10 Cr1 C30 Pd1 -137.9(2) . . . . ?
C12 Cr1 C30 Pd1 -41.3(3) . . . . ?
C11 Cr1 C30 Pd1 -99.4(7) . . . . ?
C13 Cr1 C30 Pd1 -53.77(19) . . . . ?
C9 Cr1 C30 Pd1 -121.29(18) . . . . ?
C8 Cr1 C30 Pd1 -87.26(17) . . . . ?
C32 Cr1 C31 Pd1 -134.15(19) . . . . ?
C30 Cr1 C31 Pd1 -50.1(2) . . . . ?
C10 Cr1 C31 Pd1 141.5(2) . . . . ?
C12 Cr1 C31 Pd1 86.07(17) . . . . ?
C11 Cr1 C31 Pd1 121.27(18) . . . . ?
C13 Cr1 C31 Pd1 55.32(17) . . . . ?
C9 Cr1 C31 Pd1 116.5(7) . . . . ?
C8 Cr1 C31 Pd1 47.3(3) . . . . ?

_refine_diff_density_max         1.445
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.097

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_cis-3b
_database_code_depnum_ccdc_archive 'CCDC 1532762'
_audit_update_record             
;
2017-02-14 deposited with the CCDC.
2017-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H20 Cr F N O3 Pd'
_chemical_formula_sum            'C25 H20 Cr F N O3 Pd'
_chemical_formula_weight         559.82

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'
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'
Cr Cr 0.3209 0.6236 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.9303(9)
_cell_length_b                   10.3330(6)
_cell_length_c                   13.6837(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.737(2)
_cell_angle_gamma                90
_cell_volume                     2157.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3212
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.65

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.374
_shelx_estimated_absorpt_T_min   0.571
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6162
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  triumph
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15410
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.335
_diffrn_reflns_theta_max         28.010
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5157
_reflns_number_gt                3595
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5157
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0742
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_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_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 0.7431(2) 0.5803(3) 0.8482(3) 0.0213(7) Uani 1 1 d . . . . .
C2 C 0.8120(2) 0.6687(3) 0.8805(3) 0.0279(9) Uani 1 1 d . . . . .
H2 H 0.8574 0.6543 0.9420 0.033 Uiso 1 1 calc R U . . .
C3 C 0.8133(3) 0.7767(4) 0.8222(3) 0.0353(10) Uani 1 1 d . . . . .
C4 C 0.7506(3) 0.8059(4) 0.7336(3) 0.0402(11) Uani 1 1 d . . . . .
H4 H 0.7548 0.8813 0.6956 0.048 Uiso 1 1 calc R U . . .
C5 C 0.6801(3) 0.7212(4) 0.7011(3) 0.0326(9) Uani 1 1 d . . . . .
H5 H 0.6345 0.7389 0.6404 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6766(2) 0.6103(3) 0.7577(3) 0.0247(8) Uani 1 1 d . . . . .
C7 C 0.6026(2) 0.5154(4) 0.7240(3) 0.0271(8) Uani 1 1 d . . . . .
H7A H 0.5482 0.5616 0.6873 0.033 Uiso 1 1 calc R U . . .
H7B H 0.6160 0.4517 0.6766 0.033 Uiso 1 1 calc R U . . .
C8 C 0.5486(2) 0.5374(4) 0.8720(3) 0.0329(9) Uani 1 1 d . . . . .
H8A H 0.4899 0.5617 0.8298 0.049 Uiso 1 1 calc R U . . .
H8B H 0.5850 0.6151 0.8902 0.049 Uiso 1 1 calc R U . . .
H8C H 0.5443 0.4947 0.9344 0.049 Uiso 1 1 calc R U . . .
C9 C 0.5282(2) 0.3389(4) 0.7768(3) 0.0322(9) Uani 1 1 d . . . . .
H9A H 0.5216 0.2890 0.8350 0.048 Uiso 1 1 calc R U . . .
H9B H 0.5514 0.2827 0.7330 0.048 Uiso 1 1 calc R U . . .
H9C H 0.4710 0.3731 0.7376 0.048 Uiso 1 1 calc R U . . .
C10 C 0.8547(2) 0.4007(3) 0.9956(2) 0.0196(7) Uani 1 1 d . . . . .
H10 H 0.8771 0.4794 1.0375 0.023 Uiso 1 1 calc R U . . .
C11 C 0.8443(2) 0.2863(3) 1.0530(2) 0.0193(7) Uani 1 1 d . . . . .
C12 C 0.8062(2) 0.2707(4) 1.1332(3) 0.0236(8) Uani 1 1 d . . . . .
H12 H 0.7876 0.3446 1.1628 0.028 Uiso 1 1 calc R U . . .
C13 C 0.7955(2) 0.1473(4) 1.1694(3) 0.0258(8) Uani 1 1 d . . . . .
H13 H 0.7727 0.1376 1.2259 0.031 Uiso 1 1 calc R U . . .
C14 C 0.8185(2) 0.0376(4) 1.1227(3) 0.0276(9) Uani 1 1 d . . . . .
H14 H 0.8077 -0.0460 1.1455 0.033 Uiso 1 1 calc R U . . .
C15 C 0.8574(2) 0.0491(3) 1.0423(3) 0.0245(8) Uani 1 1 d . . . . .
H15 H 0.8727 -0.0258 1.0110 0.029 Uiso 1 1 calc R U . . .
C16 C 0.8730(2) 0.1730(3) 1.0098(3) 0.0210(8) Uani 1 1 d . . . . .
C17 C 0.9151(2) 0.2184(3) 0.9348(3) 0.0206(7) Uani 1 1 d . . . . .
C18 C 0.9613(2) 0.1506(4) 0.8782(3) 0.0255(8) Uani 1 1 d . . . . .
H18 H 0.9629 0.0587 0.8790 0.031 Uiso 1 1 calc R U . . .
C19 C 1.0045(2) 0.2201(4) 0.8213(3) 0.0281(9) Uani 1 1 d . . . . .
H19 H 1.0363 0.1756 0.7827 0.034 Uiso 1 1 calc R U . . .
C20 C 1.0017(2) 0.3543(4) 0.8200(3) 0.0264(8) Uani 1 1 d . . . . .
H20 H 1.0328 0.4004 0.7813 0.032 Uiso 1 1 calc R U . . .
C21 C 0.9547(2) 0.4224(4) 0.8739(2) 0.0230(8) Uani 1 1 d . . . . .
H21 H 0.9531 0.5143 0.8720 0.028 Uiso 1 1 calc R U . . .
C22 C 0.9097(2) 0.3540(3) 0.9312(2) 0.0191(7) Uani 1 1 d . . . . .
C23 C 0.7033(2) 0.1617(4) 0.8611(3) 0.0240(8) Uani 1 1 d . . . . .
C24 C 0.6319(3) 0.2433(4) 1.0165(3) 0.0299(9) Uani 1 1 d . . . . .
C25 C 0.6559(3) 0.0119(4) 0.9785(3) 0.0349(10) Uani 1 1 d . . . . .
N1 N 0.58918(18) 0.4470(3) 0.8139(2) 0.0226(7) Uani 1 1 d . . . . .
O1 O 0.68993(17) 0.1486(3) 0.77464(19) 0.0335(6) Uani 1 1 d . . . . .
O2 O 0.57125(19) 0.2908(3) 1.0316(2) 0.0462(8) Uani 1 1 d . . . . .
O3 O 0.6096(2) -0.0759(3) 0.9630(2) 0.0635(10) Uani 1 1 d . . . . .
Cr1 Cr 0.72796(4) 0.15445(5) 1.00254(4) 0.01879(13) Uani 1 1 d . . . . .
Pd1 Pd 0.72314(2) 0.40856(2) 0.90808(2) 0.01766(8) Uani 1 1 d . . . . .
F1 F 0.88336(17) 0.8591(2) 0.8552(2) 0.0543(7) 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 C2 1.398(5) . ?
C1 C6 1.412(5) . ?
C1 Pd1 2.018(3) . ?
C2 C3 1.375(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.364(6) . ?
C3 F1 1.372(4) . ?
C4 C5 1.392(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.501(5) . ?
C7 N1 1.487(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N1 1.489(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.471(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.455(5) . ?
C10 C22 1.491(4) . ?
C10 Pd1 2.095(3) . ?
C10 H10 1.0000 . ?
C11 C12 1.408(4) . ?
C11 C16 1.445(5) . ?
C11 Cr1 2.242(3) . ?
C12 C13 1.396(5) . ?
C12 Cr1 2.216(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(5) . ?
C13 Cr1 2.227(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.415(5) . ?
C14 Cr1 2.209(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(5) . ?
C15 Cr1 2.256(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.456(5) . ?
C16 Cr1 2.293(3) . ?
C17 C18 1.399(5) . ?
C17 C22 1.404(5) . ?
C18 C19 1.380(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(5) . ?
C21 H21 0.9500 . ?
C23 O1 1.148(4) . ?
C23 Cr1 1.863(4) . ?
C23 Pd1 2.627(4) . ?
C24 O2 1.154(4) . ?
C24 Cr1 1.841(4) . ?
C25 O3 1.150(4) . ?
C25 Cr1 1.837(4) . ?
N1 Pd1 2.188(3) . ?
Cr1 Pd1 2.9179(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.1(3) . . ?
C2 C1 Pd1 130.3(3) . . ?
C6 C1 Pd1 112.5(2) . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 F1 118.3(4) . . ?
C4 C3 C2 124.4(4) . . ?
F1 C3 C2 117.4(4) . . ?
C3 C4 C5 117.5(4) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 121.9(3) . . ?
C5 C6 C7 121.4(3) . . ?
C1 C6 C7 116.8(3) . . ?
N1 C7 C6 110.1(3) . . ?
N1 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
N1 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.2 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C22 103.6(3) . . ?
C11 C10 Pd1 95.1(2) . . ?
C22 C10 Pd1 109.6(2) . . ?
C11 C10 H10 115.4 . . ?
C22 C10 H10 115.4 . . ?
Pd1 C10 H10 115.4 . . ?
C12 C11 C16 119.1(3) . . ?
C12 C11 C10 131.0(3) . . ?
C16 C11 C10 109.7(3) . . ?
C12 C11 Cr1 70.56(19) . . ?
C16 C11 Cr1 73.32(19) . . ?
C10 C11 Cr1 122.7(2) . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 Cr1 72.1(2) . . ?
C11 C12 Cr1 72.63(19) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
Cr1 C12 H12 127.4 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 Cr1 71.23(19) . . ?
C14 C13 Cr1 70.9(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
Cr1 C13 H13 130.7 . . ?
C13 C14 C15 121.1(3) . . ?
C13 C14 Cr1 72.3(2) . . ?
C15 C14 Cr1 73.3(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
Cr1 C14 H14 126.9 . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 Cr1 73.50(19) . . ?
C14 C15 Cr1 69.71(19) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
Cr1 C15 H15 128.3 . . ?
C15 C16 C11 120.3(3) . . ?
C15 C16 C17 132.7(3) . . ?
C11 C16 C17 107.0(3) . . ?
C15 C16 Cr1 70.64(19) . . ?
C11 C16 Cr1 69.55(18) . . ?
C17 C16 Cr1 131.3(2) . . ?
C18 C17 C22 121.1(3) . . ?
C18 C17 C16 130.6(3) . . ?
C22 C17 C16 108.1(3) . . ?
C19 C18 C17 118.6(4) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 119.0(3) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C21 C22 C17 119.3(3) . . ?
C21 C22 C10 130.7(3) . . ?
C17 C22 C10 110.0(3) . . ?
O1 C23 Cr1 170.8(3) . . ?
O1 C23 Pd1 109.9(3) . . ?
Cr1 C23 Pd1 79.06(13) . . ?
O2 C24 Cr1 173.9(3) . . ?
O3 C25 Cr1 178.8(4) . . ?
C9 N1 C7 108.2(3) . . ?
C9 N1 C8 108.4(3) . . ?
C7 N1 C8 109.4(3) . . ?
C9 N1 Pd1 120.1(2) . . ?
C7 N1 Pd1 103.0(2) . . ?
C8 N1 Pd1 107.4(2) . . ?
C25 Cr1 C24 85.59(18) . . ?
C25 Cr1 C23 84.97(16) . . ?
C24 Cr1 C23 98.92(16) . . ?
C25 Cr1 C14 86.29(15) . . ?
C24 Cr1 C14 125.42(15) . . ?
C23 Cr1 C14 133.86(15) . . ?
C25 Cr1 C12 139.14(15) . . ?
C24 Cr1 C12 86.39(15) . . ?
C23 Cr1 C12 135.88(14) . . ?
C14 Cr1 C12 66.48(14) . . ?
C25 Cr1 C13 104.46(15) . . ?
C24 Cr1 C13 94.68(15) . . ?
C23 Cr1 C13 164.05(14) . . ?
C14 Cr1 C13 36.79(13) . . ?
C12 Cr1 C13 36.64(13) . . ?
C25 Cr1 C11 163.75(15) . . ?
C24 Cr1 C11 107.65(15) . . ?
C23 Cr1 C11 101.75(14) . . ?
C14 Cr1 C11 78.38(13) . . ?
C12 Cr1 C11 36.81(12) . . ?
C13 Cr1 C11 65.91(13) . . ?
C25 Cr1 C15 97.87(16) . . ?
C24 Cr1 C15 160.95(15) . . ?
C23 Cr1 C15 100.05(14) . . ?
C14 Cr1 C15 36.95(12) . . ?
C12 Cr1 C15 78.73(13) . . ?
C13 Cr1 C15 66.29(13) . . ?
C11 Cr1 C15 66.55(12) . . ?
C25 Cr1 C16 130.12(16) . . ?
C24 Cr1 C16 144.27(15) . . ?
C23 Cr1 C16 87.10(13) . . ?
C14 Cr1 C16 65.14(13) . . ?
C12 Cr1 C16 66.07(13) . . ?
C13 Cr1 C16 76.98(13) . . ?
C11 Cr1 C16 37.14(12) . . ?
C15 Cr1 C16 35.86(12) . . ?
C25 Cr1 Pd1 134.94(12) . . ?
C24 Cr1 Pd1 71.38(12) . . ?
C23 Cr1 Pd1 62.13(11) . . ?
C14 Cr1 Pd1 138.62(10) . . ?
C12 Cr1 Pd1 78.83(9) . . ?
C13 Cr1 Pd1 115.30(10) . . ?
C11 Cr1 Pd1 60.25(9) . . ?
C15 Cr1 Pd1 116.54(9) . . ?
C16 Cr1 Pd1 80.89(9) . . ?
C1 Pd1 C10 91.03(13) . . ?
C1 Pd1 N1 80.91(12) . . ?
C10 Pd1 N1 171.60(12) . . ?
C1 Pd1 C23 140.91(12) . . ?
C10 Pd1 C23 97.58(12) . . ?
N1 Pd1 C23 90.23(11) . . ?
C1 Pd1 Cr1 169.81(9) . . ?
C10 Pd1 Cr1 79.48(9) . . ?
N1 Pd1 Cr1 108.71(7) . . ?
C23 Pd1 Cr1 38.81(8) . . ?

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
C6 C1 C2 C3 -1.9(5) . . . . ?
Pd1 C1 C2 C3 175.9(3) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C1 C2 C3 F1 -178.3(3) . . . . ?
F1 C3 C4 C5 179.9(3) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C4 C5 C6 C1 -0.1(5) . . . . ?
C4 C5 C6 C7 -178.8(3) . . . . ?
C2 C1 C6 C5 1.6(5) . . . . ?
Pd1 C1 C6 C5 -176.6(3) . . . . ?
C2 C1 C6 C7 -179.6(3) . . . . ?
Pd1 C1 C6 C7 2.3(4) . . . . ?
C5 C6 C7 N1 -152.4(3) . . . . ?
C1 C6 C7 N1 28.8(4) . . . . ?
C22 C10 C11 C12 173.3(3) . . . . ?
Pd1 C10 C11 C12 -75.1(4) . . . . ?
C22 C10 C11 C16 -12.4(3) . . . . ?
Pd1 C10 C11 C16 99.3(3) . . . . ?
C22 C10 C11 Cr1 -94.8(3) . . . . ?
Pd1 C10 C11 Cr1 16.8(3) . . . . ?
C16 C11 C12 C13 -0.7(5) . . . . ?
C10 C11 C12 C13 173.2(3) . . . . ?
Cr1 C11 C12 C13 56.3(3) . . . . ?
C16 C11 C12 Cr1 -57.0(3) . . . . ?
C10 C11 C12 Cr1 116.9(4) . . . . ?
C11 C12 C13 C14 -3.4(5) . . . . ?
Cr1 C12 C13 C14 53.2(3) . . . . ?
C11 C12 C13 Cr1 -56.6(3) . . . . ?
C12 C13 C14 C15 3.7(5) . . . . ?
Cr1 C13 C14 C15 57.1(3) . . . . ?
C12 C13 C14 Cr1 -53.4(3) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
Cr1 C14 C15 C16 56.7(3) . . . . ?
C13 C14 C15 Cr1 -56.6(3) . . . . ?
C14 C15 C16 C11 -4.2(5) . . . . ?
Cr1 C15 C16 C11 50.7(3) . . . . ?
C14 C15 C16 C17 176.3(3) . . . . ?
Cr1 C15 C16 C17 -128.8(4) . . . . ?
C14 C15 C16 Cr1 -54.9(3) . . . . ?
C12 C11 C16 C15 4.5(5) . . . . ?
C10 C11 C16 C15 -170.6(3) . . . . ?
Cr1 C11 C16 C15 -51.2(3) . . . . ?
C12 C11 C16 C17 -175.9(3) . . . . ?
C10 C11 C16 C17 9.0(4) . . . . ?
Cr1 C11 C16 C17 128.5(2) . . . . ?
C12 C11 C16 Cr1 55.7(3) . . . . ?
C10 C11 C16 Cr1 -119.4(2) . . . . ?
C15 C16 C17 C18 -7.2(6) . . . . ?
C11 C16 C17 C18 173.2(3) . . . . ?
Cr1 C16 C17 C18 -109.3(4) . . . . ?
C15 C16 C17 C22 178.1(3) . . . . ?
C11 C16 C17 C22 -1.5(4) . . . . ?
Cr1 C16 C17 C22 75.9(4) . . . . ?
C22 C17 C18 C19 2.4(5) . . . . ?
C16 C17 C18 C19 -171.8(3) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C18 C19 C20 C21 -1.1(5) . . . . ?
C19 C20 C21 C22 0.4(5) . . . . ?
C20 C21 C22 C17 1.6(5) . . . . ?
C20 C21 C22 C10 -180.0(3) . . . . ?
C18 C17 C22 C21 -3.0(5) . . . . ?
C16 C17 C22 C21 172.3(3) . . . . ?
C18 C17 C22 C10 178.2(3) . . . . ?
C16 C17 C22 C10 -6.4(4) . . . . ?
C11 C10 C22 C21 -167.0(3) . . . . ?
Pd1 C10 C22 C21 92.5(4) . . . . ?
C11 C10 C22 C17 11.5(3) . . . . ?
Pd1 C10 C22 C17 -89.0(3) . . . . ?
C6 C7 N1 C9 -169.5(3) . . . . ?
C6 C7 N1 C8 72.6(4) . . . . ?
C6 C7 N1 Pd1 -41.3(3) . . . . ?
Pd1 C23 Cr1 C25 148.07(14) . . . . ?
Pd1 C23 Cr1 C24 63.35(14) . . . . ?
Pd1 C23 Cr1 C14 -131.99(16) . . . . ?
Pd1 C23 Cr1 C12 -30.7(2) . . . . ?
Pd1 C23 Cr1 C13 -84.8(6) . . . . ?
Pd1 C23 Cr1 C11 -46.90(12) . . . . ?
Pd1 C23 Cr1 C15 -114.81(11) . . . . ?
Pd1 C23 Cr1 C16 -81.22(10) . . . . ?

_refine_diff_density_max         0.869
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.111

_shelxl_version_number           2013-4


###END
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Hygroscopic,Heat-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# 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_cis-3e
_database_code_depnum_ccdc_archive 'CCDC 1522986'
_audit_update_record             
;
2017-03-09 deposited with the CCDC.
2017-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H17 Cr N O3 Pd'
_chemical_formula_sum            'C26 H17 Cr N O3 Pd'
_chemical_formula_weight         549.80

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'
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.0540(4)
_cell_length_b                   7.7396(2)
_cell_length_c                   33.1509(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4119.05(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      28.01

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.431
_shelx_estimated_absorpt_T_min   0.634
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6549
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  triumph
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33880
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.228
_diffrn_reflns_theta_max         28.014
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4984
_reflns_number_gt                4289
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²+1.9698P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4984
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0756
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.14626(16) -0.1834(3) 0.42431(8) 0.0277(5) Uani 1 1 d . . . . .
H1 H 0.1482 -0.2238 0.3973 0.033 Uiso 1 1 calc R U . . .
C2 C 0.17730(18) -0.2915(4) 0.45485(9) 0.0342(6) Uani 1 1 d . . . . .
H2 H 0.1997 -0.4017 0.4484 0.041 Uiso 1 1 calc R U . . .
C3 C 0.17487(17) -0.2360(4) 0.49376(9) 0.0363(6) Uani 1 1 d . . . . .
H3 H 0.1961 -0.3073 0.5147 0.044 Uiso 1 1 calc R U . . .
C4 C 0.14069(15) -0.0720(3) 0.50309(7) 0.0278(5) Uani 1 1 d . . . . .
C5 C 0.11049(14) 0.0294(3) 0.47051(7) 0.0224(5) Uani 1 1 d . . . . .
C6 C 0.07592(14) 0.1957(3) 0.47688(7) 0.0237(5) Uani 1 1 d . . . . .
C7 C 0.07318(17) 0.2558(4) 0.51584(8) 0.0326(6) Uani 1 1 d . . . . .
H7 H 0.0510 0.3674 0.5209 0.039 Uiso 1 1 calc R U . . .
C8 C 0.10243(19) 0.1559(4) 0.54842(8) 0.0384(7) Uani 1 1 d . . . . .
H8 H 0.0993 0.2010 0.5750 0.046 Uiso 1 1 calc R U . . .
C9 C 0.13509(18) -0.0038(4) 0.54236(8) 0.0358(6) Uani 1 1 d . . . . .
H9 H 0.1542 -0.0697 0.5647 0.043 Uiso 1 1 calc R U . . .
C10 C 0.04238(17) 0.2913(3) 0.44128(7) 0.0272(5) Uani 1 1 d . . . . .
H10A H 0.0668 0.4087 0.4402 0.033 Uiso 1 1 calc R U . . .
H10B H -0.0189 0.3026 0.4436 0.033 Uiso 1 1 calc R U . . .
C11 C 0.02175(16) 0.3665(3) 0.35632(7) 0.0237(5) Uani 1 1 d . . . . .
H11 H 0.0407 0.4854 0.3637 0.028 Uiso 1 1 calc R U . . .
C12 C 0.04977(14) 0.2984(3) 0.31758(7) 0.0191(4) Uani 1 1 d . . . . .
C13 C 0.12895(14) 0.2989(3) 0.29855(7) 0.0216(4) Uani 1 1 d . . . . .
H13 H 0.1737 0.3624 0.3101 0.026 Uiso 1 1 calc R U . . .
C14 C 0.14122(15) 0.2058(3) 0.26279(7) 0.0243(5) Uani 1 1 d . . . . .
H14 H 0.1932 0.2126 0.2492 0.029 Uiso 1 1 calc R U . . .
C15 C 0.07689(15) 0.1020(3) 0.24678(7) 0.0248(5) Uani 1 1 d . . . . .
H15 H 0.0871 0.0346 0.2233 0.030 Uiso 1 1 calc R U . . .
C16 C -0.00195(14) 0.0972(3) 0.26509(7) 0.0226(5) Uani 1 1 d . . . . .
H16 H -0.0448 0.0259 0.2544 0.027 Uiso 1 1 calc R U . . .
C17 C -0.01646(14) 0.1994(3) 0.29938(7) 0.0194(4) Uani 1 1 d . . . . .
C18 C -0.09097(14) 0.2271(3) 0.32362(8) 0.0245(5) Uani 1 1 d . . . . .
C19 C -0.17260(16) 0.1705(3) 0.31773(9) 0.0341(6) Uani 1 1 d . . . . .
H19 H -0.1862 0.0941 0.2963 0.041 Uiso 1 1 calc R U . . .
C20 C -0.23335(17) 0.2293(4) 0.34424(11) 0.0455(8) Uani 1 1 d . . . . .
H20 H -0.2896 0.1948 0.3406 0.055 Uiso 1 1 calc R U . . .
C21 C -0.2126(2) 0.3376(4) 0.37580(11) 0.0481(9) Uani 1 1 d . . . . .
H21 H -0.2553 0.3761 0.3935 0.058 Uiso 1 1 calc R U . . .
C22 C -0.13136(19) 0.3920(4) 0.38247(9) 0.0391(7) Uani 1 1 d . . . . .
H22 H -0.1185 0.4668 0.4043 0.047 Uiso 1 1 calc R U . . .
C23 C -0.06876(16) 0.3342(3) 0.35632(8) 0.0274(5) Uani 1 1 d . . . . .
C24 C 0.02357(15) -0.1048(3) 0.34193(7) 0.0238(5) Uani 1 1 d . . . . .
C25 C 0.18671(14) 0.0374(3) 0.34585(7) 0.0208(4) Uani 1 1 d . . . . .
C26 C 0.13938(14) -0.1799(3) 0.29406(7) 0.0200(4) Uani 1 1 d . . . . .
N1 N 0.11453(12) -0.0287(2) 0.43113(6) 0.0215(4) Uani 1 1 d . . . . .
O1 O -0.02471(12) -0.1926(2) 0.35743(6) 0.0359(4) Uani 1 1 d . . . . .
O2 O 0.24977(10) 0.0413(2) 0.36280(5) 0.0287(4) Uani 1 1 d . . . . .
O3 O 0.16622(11) -0.3115(2) 0.28398(6) 0.0289(4) Uani 1 1 d . . . . .
Cr1 Cr 0.09628(2) 0.02718(4) 0.31093(2) 0.01663(9) Uani 1 1 d . . . . .
Pd1 Pd 0.07194(2) 0.15863(2) 0.38993(2) 0.01946(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.321(3) . ?
C1 C2 1.404(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.360(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(4) . ?
C3 H3 0.9500 . ?
C4 C9 1.408(4) . ?
C4 C5 1.420(3) . ?
C5 N1 1.382(3) . ?
C5 C6 1.417(3) . ?
C6 C7 1.373(3) . ?
C6 C10 1.494(3) . ?
C7 C8 1.409(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.357(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 Pd1 2.044(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.459(3) . ?
C11 C23 1.474(4) . ?
C11 Pd1 2.116(2) . ?
C11 H11 1.0000 . ?
C12 C13 1.419(3) . ?
C12 C17 1.443(3) . ?
C12 Cr1 2.239(2) . ?
C13 C14 1.401(3) . ?
C13 Cr1 2.206(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.412(3) . ?
C14 Cr1 2.231(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.404(3) . ?
C15 Cr1 2.226(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(3) . ?
C16 Cr1 2.256(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.457(3) . ?
C17 Cr1 2.280(2) . ?
C18 C19 1.396(3) . ?
C18 C23 1.411(4) . ?
C19 C20 1.390(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(4) . ?
C22 H22 0.9500 . ?
C24 O1 1.152(3) . ?
C24 Cr1 1.861(2) . ?
C25 O2 1.158(3) . ?
C25 Cr1 1.859(2) . ?
C25 Pd1 2.532(2) . ?
C26 O3 1.155(3) . ?
C26 Cr1 1.833(2) . ?
N1 Pd1 2.1059(19) . ?
Cr1 Pd1 2.8368(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 123.6(2) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 120.0(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C9 C4 C3 124.2(2) . . ?
C9 C4 C5 118.3(2) . . ?
C3 C4 C5 117.5(2) . . ?
N1 C5 C6 117.0(2) . . ?
N1 C5 C4 121.5(2) . . ?
C6 C5 C4 121.5(2) . . ?
C7 C6 C5 117.4(2) . . ?
C7 C6 C10 124.3(2) . . ?
C5 C6 C10 118.2(2) . . ?
C6 C7 C8 121.6(3) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C4 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C4 C9 H9 119.9 . . ?
C6 C10 Pd1 109.00(16) . . ?
C6 C10 H10A 109.9 . . ?
Pd1 C10 H10A 109.9 . . ?
C6 C10 H10B 109.9 . . ?
Pd1 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C12 C11 C23 104.0(2) . . ?
C12 C11 Pd1 94.09(14) . . ?
C23 C11 Pd1 104.27(15) . . ?
C12 C11 H11 117.1 . . ?
C23 C11 H11 117.1 . . ?
Pd1 C11 H11 117.1 . . ?
C13 C12 C17 118.4(2) . . ?
C13 C12 C11 131.8(2) . . ?
C17 C12 C11 109.4(2) . . ?
C13 C12 Cr1 70.14(12) . . ?
C17 C12 Cr1 72.94(12) . . ?
C11 C12 Cr1 121.88(15) . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 Cr1 72.57(13) . . ?
C12 C13 Cr1 72.63(12) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
Cr1 C13 H13 126.7 . . ?
C13 C14 C15 120.5(2) . . ?
C13 C14 Cr1 70.62(13) . . ?
C15 C14 Cr1 71.33(14) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
Cr1 C14 H14 131.1 . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 Cr1 72.91(14) . . ?
C14 C15 Cr1 71.73(14) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
Cr1 C15 H15 127.9 . . ?
C17 C16 C15 119.0(2) . . ?
C17 C16 Cr1 72.90(13) . . ?
C15 C16 Cr1 70.58(13) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
Cr1 C16 H16 128.1 . . ?
C16 C17 C12 121.0(2) . . ?
C16 C17 C18 131.7(2) . . ?
C12 C17 C18 107.2(2) . . ?
C16 C17 Cr1 71.04(13) . . ?
C12 C17 Cr1 69.83(12) . . ?
C18 C17 Cr1 130.18(15) . . ?
C19 C18 C23 122.0(2) . . ?
C19 C18 C17 130.4(2) . . ?
C23 C18 C17 107.6(2) . . ?
C20 C19 C18 117.9(3) . . ?
C20 C19 H19 121.1 . . ?
C18 C19 H19 121.1 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 122.1(3) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C23 118.6(3) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C22 C23 C18 118.8(3) . . ?
C22 C23 C11 130.8(3) . . ?
C18 C23 C11 110.4(2) . . ?
O1 C24 Cr1 173.0(2) . . ?
O2 C25 Cr1 170.4(2) . . ?
O2 C25 Pd1 110.27(16) . . ?
Cr1 C25 Pd1 78.87(8) . . ?
O3 C26 Cr1 179.0(2) . . ?
C1 N1 C5 118.3(2) . . ?
C1 N1 Pd1 129.66(17) . . ?
C5 N1 Pd1 111.92(15) . . ?
C26 Cr1 C25 86.13(10) . . ?
C26 Cr1 C24 85.72(10) . . ?
C25 Cr1 C24 99.75(10) . . ?
C26 Cr1 C13 133.40(9) . . ?
C25 Cr1 C13 83.65(9) . . ?
C24 Cr1 C13 140.83(10) . . ?
C26 Cr1 C15 89.36(10) . . ?
C25 Cr1 C15 133.89(10) . . ?
C24 Cr1 C15 125.65(10) . . ?
C13 Cr1 C15 66.89(9) . . ?
C26 Cr1 C14 101.63(10) . . ?
C25 Cr1 C14 99.58(9) . . ?
C24 Cr1 C14 159.72(9) . . ?
C13 Cr1 C14 36.81(9) . . ?
C15 Cr1 C14 36.94(9) . . ?
C26 Cr1 C12 167.34(9) . . ?
C25 Cr1 C12 99.16(9) . . ?
C24 Cr1 C12 104.54(9) . . ?
C13 Cr1 C12 37.23(8) . . ?
C15 Cr1 C12 78.67(9) . . ?
C14 Cr1 C12 66.25(9) . . ?
C26 Cr1 C16 105.57(9) . . ?
C25 Cr1 C16 162.81(9) . . ?
C24 Cr1 C16 93.75(9) . . ?
C13 Cr1 C16 79.16(9) . . ?
C15 Cr1 C16 36.51(9) . . ?
C14 Cr1 C16 66.14(9) . . ?
C12 Cr1 C16 66.92(8) . . ?
C26 Cr1 C17 139.42(9) . . ?
C25 Cr1 C17 134.41(9) . . ?
C24 Cr1 C17 85.16(9) . . ?
C13 Cr1 C17 66.44(8) . . ?
C15 Cr1 C17 64.94(8) . . ?
C14 Cr1 C17 76.96(8) . . ?
C12 Cr1 C17 37.23(8) . . ?
C16 Cr1 C17 36.06(8) . . ?
C26 Cr1 Pd1 130.33(7) . . ?
C25 Cr1 Pd1 61.13(7) . . ?
C24 Cr1 Pd1 66.46(7) . . ?
C13 Cr1 Pd1 82.10(6) . . ?
C15 Cr1 Pd1 140.31(7) . . ?
C14 Cr1 Pd1 118.86(7) . . ?
C12 Cr1 Pd1 61.76(6) . . ?
C16 Cr1 Pd1 116.07(6) . . ?
C17 Cr1 Pd1 80.57(6) . . ?
C10 Pd1 N1 83.17(9) . . ?
C10 Pd1 C11 88.18(9) . . ?
N1 Pd1 C11 171.27(8) . . ?
C10 Pd1 C25 146.70(9) . . ?
N1 Pd1 C25 83.28(7) . . ?
C11 Pd1 C25 104.76(8) . . ?
C10 Pd1 Cr1 168.85(7) . . ?
N1 Pd1 Cr1 107.89(5) . . ?
C11 Pd1 Cr1 80.73(6) . . ?
C25 Pd1 Cr1 40.00(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
N1 C1 C2 C3 0.2(4) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C9 179.7(3) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C9 C4 C5 N1 179.5(2) . . . . ?
C3 C4 C5 N1 -0.3(3) . . . . ?
C9 C4 C5 C6 0.4(3) . . . . ?
C3 C4 C5 C6 -179.5(2) . . . . ?
N1 C5 C6 C7 -178.7(2) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
N1 C5 C6 C10 3.3(3) . . . . ?
C4 C5 C6 C10 -177.6(2) . . . . ?
C5 C6 C7 C8 -0.8(4) . . . . ?
C10 C6 C7 C8 177.0(2) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C7 C8 C9 C4 0.4(4) . . . . ?
C3 C4 C9 C8 179.0(3) . . . . ?
C5 C4 C9 C8 -0.8(4) . . . . ?
C7 C6 C10 Pd1 174.4(2) . . . . ?
C5 C6 C10 Pd1 -7.7(3) . . . . ?
C23 C11 C12 C13 176.0(2) . . . . ?
Pd1 C11 C12 C13 -78.2(2) . . . . ?
C23 C11 C12 C17 -11.4(2) . . . . ?
Pd1 C11 C12 C17 94.47(17) . . . . ?
C23 C11 C12 Cr1 -92.9(2) . . . . ?
Pd1 C11 C12 Cr1 12.91(19) . . . . ?
C17 C12 C13 C14 0.5(3) . . . . ?
C11 C12 C13 C14 172.6(2) . . . . ?
Cr1 C12 C13 C14 57.10(19) . . . . ?
C17 C12 C13 Cr1 -56.63(17) . . . . ?
C11 C12 C13 Cr1 115.5(2) . . . . ?
C12 C13 C14 C15 -4.1(3) . . . . ?
Cr1 C13 C14 C15 53.0(2) . . . . ?
C12 C13 C14 Cr1 -57.13(18) . . . . ?
C13 C14 C15 C16 3.5(3) . . . . ?
Cr1 C14 C15 C16 56.2(2) . . . . ?
C13 C14 C15 Cr1 -52.7(2) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
Cr1 C15 C16 C17 56.51(19) . . . . ?
C14 C15 C16 Cr1 -55.6(2) . . . . ?
C15 C16 C17 C12 -4.6(3) . . . . ?
Cr1 C16 C17 C12 50.80(19) . . . . ?
C15 C16 C17 C18 177.2(2) . . . . ?
Cr1 C16 C17 C18 -127.4(2) . . . . ?
C15 C16 C17 Cr1 -55.38(19) . . . . ?
C13 C12 C17 C16 3.9(3) . . . . ?
C11 C12 C17 C16 -169.9(2) . . . . ?
Cr1 C12 C17 C16 -51.33(19) . . . . ?
C13 C12 C17 C18 -177.47(19) . . . . ?
C11 C12 C17 C18 8.7(2) . . . . ?
Cr1 C12 C17 C18 127.28(16) . . . . ?
C13 C12 C17 Cr1 55.25(17) . . . . ?
C11 C12 C17 Cr1 -118.53(17) . . . . ?
C16 C17 C18 C19 -6.2(4) . . . . ?
C12 C17 C18 C19 175.4(2) . . . . ?
Cr1 C17 C18 C19 -106.7(3) . . . . ?
C16 C17 C18 C23 176.1(2) . . . . ?
C12 C17 C18 C23 -2.3(2) . . . . ?
Cr1 C17 C18 C23 75.6(2) . . . . ?
C23 C18 C19 C20 2.9(4) . . . . ?
C17 C18 C19 C20 -174.5(2) . . . . ?
C18 C19 C20 C21 -1.3(4) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C21 C22 C23 C18 1.7(4) . . . . ?
C21 C22 C23 C11 -178.5(3) . . . . ?
C19 C18 C23 C22 -3.1(4) . . . . ?
C17 C18 C23 C22 174.8(2) . . . . ?
C19 C18 C23 C11 177.1(2) . . . . ?
C17 C18 C23 C11 -5.0(3) . . . . ?
C12 C11 C23 C22 -169.7(3) . . . . ?
Pd1 C11 C23 C22 92.3(3) . . . . ?
C12 C11 C23 C18 10.0(2) . . . . ?
Pd1 C11 C23 C18 -88.0(2) . . . . ?
C2 C1 N1 C5 -0.9(4) . . . . ?
C2 C1 N1 Pd1 175.7(2) . . . . ?
C6 C5 N1 C1 -179.8(2) . . . . ?
C4 C5 N1 C1 1.0(3) . . . . ?
C6 C5 N1 Pd1 2.9(2) . . . . ?
C4 C5 N1 Pd1 -176.23(17) . . . . ?
Pd1 C25 Cr1 C26 -141.09(8) . . . . ?
Pd1 C25 Cr1 C24 -56.11(9) . . . . ?
Pd1 C25 Cr1 C13 84.46(7) . . . . ?
Pd1 C25 Cr1 C15 133.55(10) . . . . ?
Pd1 C25 Cr1 C14 117.76(7) . . . . ?
Pd1 C25 Cr1 C12 50.50(8) . . . . ?
Pd1 C25 Cr1 C16 85.2(3) . . . . ?
Pd1 C25 Cr1 C17 36.67(13) . . . . ?

_refine_diff_density_max         0.442
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.082

_shelxl_version_number           2013-4


_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive,Light-sensitive'
####################################################################### 
# 
# 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_trans-3a
_database_code_depnum_ccdc_archive 'CCDC 1522981'
_audit_update_record             
;
2016-12-15 deposited with the CCDC.
2017-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C25 H21 Cr N O3 Pd), C H2 Cl2'
_chemical_formula_sum            'C51 H44 Cl2 Cr2 N2 O6 Pd2'
_chemical_formula_weight         1168.58

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   35.116(5)
_cell_length_b                   8.321(1)
_cell_length_c                   17.156(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.285(6)
_cell_angle_gamma                90
_cell_volume                     4532.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    1281
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.419
_shelx_estimated_absorpt_T_min   0.659
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_T_max  1.468
_exptl_absorpt_process_details   DENZO/SCALEPACK

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12993
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.380
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             5040
_reflns_number_gt                4544
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+27.1622P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5040
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.14196(2) 0.23493(3) 0.09260(2) 0.02649(10) Uani 1 1 d . . . . .
Cr1 Cr 0.14864(2) 0.07112(7) -0.03768(4) 0.02563(15) Uani 1 1 d . . . . .
O1 O 0.10597(10) -0.0872(4) 0.0624(2) 0.0360(7) Uani 1 1 d . . . . .
O2 O 0.24116(10) 0.0989(4) 0.0753(2) 0.0375(7) Uani 1 1 d . . . . .
O3 O 0.16634(13) -0.2798(4) -0.0389(2) 0.0493(9) Uani 1 1 d . . . . .
N1 N 0.14057(12) 0.4066(4) 0.1865(2) 0.0323(8) Uani 1 1 d . . . . .
C1 C 0.18644(13) 0.1298(5) 0.2010(3) 0.0282(8) Uani 1 1 d . . . . .
C2 C 0.20306(14) -0.0240(5) 0.2136(3) 0.0330(9) Uani 1 1 d . . . . .
H2 H 0.1942 -0.0961 0.1661 0.040 Uiso 1 1 calc R U . . .
C3 C 0.23251(15) -0.0759(6) 0.2943(3) 0.0378(10) Uani 1 1 d . . . . .
H3 H 0.2439 -0.1813 0.3010 0.045 Uiso 1 1 calc R U . . .
C4 C 0.24508(15) 0.0262(6) 0.3645(3) 0.0416(11) Uani 1 1 d . . . . .
H4 H 0.2648 -0.0093 0.4197 0.050 Uiso 1 1 calc R U . . .
C5 C 0.22882(15) 0.1802(6) 0.3540(3) 0.0388(10) Uani 1 1 d . . . . .
H5 H 0.2374 0.2509 0.4019 0.047 Uiso 1 1 calc R U . . .
C6 C 0.19983(13) 0.2317(5) 0.2730(3) 0.0301(8) Uani 1 1 d . . . . .
C7 C 0.18348(14) 0.4002(5) 0.2594(3) 0.0347(9) Uani 1 1 d . . . . .
H7A H 0.1823 0.4400 0.3127 0.042 Uiso 1 1 calc R U . . .
H7B H 0.2028 0.4707 0.2466 0.042 Uiso 1 1 calc R U . . .
C8 C 0.10931(16) 0.3496(7) 0.2168(3) 0.0429(11) Uani 1 1 d . . . . .
H8A H 0.1166 0.2403 0.2397 0.064 Uiso 1 1 calc R U . . .
H8B H 0.0812 0.3496 0.1686 0.064 Uiso 1 1 calc R U . . .
H8C H 0.1094 0.4212 0.2623 0.064 Uiso 1 1 calc R U . . .
C9 C 0.13111(18) 0.5759(5) 0.1578(3) 0.0450(12) Uani 1 1 d . . . . .
H9A H 0.1347 0.6439 0.2071 0.067 Uiso 1 1 calc R U . . .
H9B H 0.1020 0.5840 0.1137 0.067 Uiso 1 1 calc R U . . .
H9C H 0.1504 0.6118 0.1336 0.067 Uiso 1 1 calc R U . . .
C10 C 0.09502(14) 0.3705(5) -0.0193(3) 0.0327(9) Uani 1 1 d . . . . .
H10 H 0.1015(16) 0.473(6) -0.001(3) 0.039 Uiso 1 1 d . U . . .
C11 C 0.05402(14) 0.2960(5) -0.0414(3) 0.0351(10) Uani 1 1 d . . . . .
C12 C 0.02376(15) 0.3251(7) -0.0113(3) 0.0436(11) Uani 1 1 d . . . . .
H12 H 0.0277 0.4081 0.0295 0.052 Uiso 1 1 calc R U . . .
C13 C -0.01249(16) 0.2312(7) -0.0416(3) 0.0491(13) Uani 1 1 d . . . . .
H13 H -0.0333 0.2518 -0.0214 0.059 Uiso 1 1 calc R U . . .
C14 C -0.01901(16) 0.1080(7) -0.1008(3) 0.0492(13) Uani 1 1 d . . . . .
H14 H -0.0439 0.0451 -0.1201 0.059 Uiso 1 1 calc R U . . .
C15 C 0.01096(15) 0.0770(6) -0.1315(3) 0.0416(11) Uani 1 1 d . . . . .
H15 H 0.0068 -0.0072 -0.1717 0.050 Uiso 1 1 calc R U . . .
C16 C 0.04713(14) 0.1711(6) -0.1025(3) 0.0347(9) Uani 1 1 d . . . . .
C17 C 0.08336(14) 0.1677(5) -0.1223(3) 0.0314(9) Uani 1 1 d . . . . .
C18 C 0.09585(14) 0.0631(5) -0.1710(3) 0.0336(9) Uani 1 1 d . . . . .
H18 H 0.0785 -0.0254 -0.2000 0.040 Uiso 1 1 calc R U . . .
C19 C 0.13440(14) 0.0894(5) -0.1768(3) 0.0327(9) Uani 1 1 d . . . . .
H19 H 0.1429 0.0181 -0.2097 0.039 Uiso 1 1 calc R U . . .
C20 C 0.16008(15) 0.2199(5) -0.1345(3) 0.0335(9) Uani 1 1 d . . . . .
H20 H 0.1853 0.2389 -0.1409 0.040 Uiso 1 1 calc R U . . .
C21 C 0.14892(14) 0.3237(5) -0.0822(3) 0.0324(9) Uani 1 1 d . . . . .
H21 H 0.1672 0.4090 -0.0516 0.039 Uiso 1 1 calc R U . . .
C22 C 0.11067(14) 0.3000(5) -0.0759(3) 0.0311(9) Uani 1 1 d . . . . .
C23 C 0.12435(13) -0.0060(5) 0.0350(3) 0.0302(9) Uani 1 1 d . . . . .
C24 C 0.20526(14) 0.0893(5) 0.0360(3) 0.0286(8) Uani 1 1 d . . . . .
C25 C 0.15993(14) -0.1447(5) -0.0398(3) 0.0329(9) Uani 1 1 d . . . . .
Cl1 Cl 0.03992(7) 0.6483(3) -0.17544(14) 0.0930(6) Uani 1 1 d . . . . .
C26 C 0.0000 0.5286(11) -0.2500 0.090(4) Uani 1 2 d S T P . .
H26A H 0.0119 0.4587 -0.2807 0.108 Uiso 0.5 1 calc R U P . .
H26B H -0.0119 0.4587 -0.2193 0.108 Uiso 0.5 1 calc R U P . .


_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 C1 2.045(4) . ?
Pd1 N1 2.169(4) . ?
Pd1 C23 2.204(4) . ?
Pd1 C10 2.230(4) . ?
Pd1 Cr1 2.7123(8) . ?
Cr1 C25 1.843(4) . ?
Cr1 C24 1.851(4) . ?
Cr1 C23 1.898(4) . ?
Cr1 C19 2.225(4) . ?
Cr1 C21 2.238(4) . ?
Cr1 C20 2.241(4) . ?
Cr1 C18 2.247(4) . ?
Cr1 C22 2.256(4) . ?
Cr1 C17 2.273(4) . ?
O1 C23 1.164(5) . ?
O2 C24 1.151(5) . ?
O3 C25 1.145(5) . ?
N1 C8 1.479(6) . ?
N1 C9 1.482(5) . ?
N1 C7 1.493(6) . ?
C1 C2 1.385(6) . ?
C1 C6 1.404(6) . ?
C2 C3 1.397(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.495(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C22 1.430(6) . ?
C10 C11 1.461(7) . ?
C10 H10 0.90(5) . ?
C11 C12 1.387(7) . ?
C11 C16 1.422(6) . ?
C12 C13 1.391(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.450(6) . ?
C17 C18 1.399(6) . ?
C17 C22 1.454(6) . ?
C18 C19 1.416(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.416(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.407(6) . ?
C21 H21 0.9500 . ?
Cl1 C26 1.750(6) . ?
C26 Cl1 1.750(6) 2_554 ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

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
C1 Pd1 N1 81.81(15) . . ?
C1 Pd1 C23 88.71(16) . . ?
N1 Pd1 C23 147.27(15) . . ?
C1 Pd1 C10 174.87(16) . . ?
N1 Pd1 C10 93.62(15) . . ?
C23 Pd1 C10 96.41(16) . . ?
C1 Pd1 Cr1 103.46(12) . . ?
N1 Pd1 Cr1 168.59(10) . . ?
C23 Pd1 Cr1 43.92(11) . . ?
C10 Pd1 Cr1 80.63(11) . . ?
C25 Cr1 C24 85.15(19) . . ?
C25 Cr1 C23 81.03(18) . . ?
C24 Cr1 C23 103.42(18) . . ?
C25 Cr1 C19 89.85(18) . . ?
C24 Cr1 C19 114.24(17) . . ?
C23 Cr1 C19 140.32(18) . . ?
C25 Cr1 C21 151.19(18) . . ?
C24 Cr1 C21 89.79(17) . . ?
C23 Cr1 C21 127.64(17) . . ?
C19 Cr1 C21 66.49(16) . . ?
C25 Cr1 C20 114.55(18) . . ?
C24 Cr1 C20 88.89(17) . . ?
C23 Cr1 C20 161.22(17) . . ?
C19 Cr1 C20 36.53(16) . . ?
C21 Cr1 C20 36.86(16) . . ?
C25 Cr1 C18 92.41(18) . . ?
C24 Cr1 C18 151.15(17) . . ?
C23 Cr1 C18 104.57(18) . . ?
C19 Cr1 C18 36.93(16) . . ?
C21 Cr1 C18 78.60(16) . . ?
C20 Cr1 C18 66.00(17) . . ?
C25 Cr1 C22 157.30(18) . . ?
C24 Cr1 C22 117.30(17) . . ?
C23 Cr1 C22 95.79(17) . . ?
C19 Cr1 C22 78.24(16) . . ?
C21 Cr1 C22 36.48(16) . . ?
C20 Cr1 C22 65.73(16) . . ?
C18 Cr1 C22 66.48(16) . . ?
C25 Cr1 C17 119.91(18) . . ?
C24 Cr1 C17 154.62(17) . . ?
C23 Cr1 C17 85.74(17) . . ?
C19 Cr1 C17 65.61(16) . . ?
C21 Cr1 C17 66.43(16) . . ?
C20 Cr1 C17 77.43(16) . . ?
C18 Cr1 C17 36.06(15) . . ?
C22 Cr1 C17 37.46(15) . . ?
C25 Cr1 Pd1 126.94(14) . . ?
C24 Cr1 Pd1 80.92(13) . . ?
C23 Cr1 Pd1 53.66(12) . . ?
C19 Cr1 Pd1 142.25(12) . . ?
C21 Cr1 Pd1 79.86(11) . . ?
C20 Cr1 Pd1 116.05(12) . . ?
C18 Cr1 Pd1 121.96(12) . . ?
C22 Cr1 Pd1 64.33(11) . . ?
C17 Cr1 Pd1 86.01(11) . . ?
C8 N1 C9 109.1(4) . . ?
C8 N1 C7 109.2(3) . . ?
C9 N1 C7 108.4(4) . . ?
C8 N1 Pd1 107.8(3) . . ?
C9 N1 Pd1 116.9(3) . . ?
C7 N1 Pd1 105.3(3) . . ?
C2 C1 C6 117.4(4) . . ?
C2 C1 Pd1 130.1(3) . . ?
C6 C1 Pd1 112.3(3) . . ?
C1 C2 C3 121.6(4) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 121.3(4) . . ?
C5 C6 C7 120.8(4) . . ?
C1 C6 C7 117.9(4) . . ?
N1 C7 C6 110.3(3) . . ?
N1 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
N1 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C22 C10 C11 105.8(4) . . ?
C22 C10 Pd1 91.2(3) . . ?
C11 C10 Pd1 107.0(3) . . ?
C22 C10 H10 121(3) . . ?
C11 C10 H10 124(3) . . ?
Pd1 C10 H10 101(3) . . ?
C12 C11 C16 119.1(4) . . ?
C12 C11 C10 131.0(4) . . ?
C16 C11 C10 109.9(4) . . ?
C11 C12 C13 119.1(5) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 121.7(5) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C13 119.9(5) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 119.0(5) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C11 121.1(4) . . ?
C15 C16 C17 131.6(4) . . ?
C11 C16 C17 107.3(4) . . ?
C18 C17 C16 133.0(4) . . ?
C18 C17 C22 119.7(4) . . ?
C16 C17 C22 107.2(4) . . ?
C18 C17 Cr1 71.0(2) . . ?
C16 C17 Cr1 127.1(3) . . ?
C22 C17 Cr1 70.6(2) . . ?
C17 C18 C19 119.9(4) . . ?
C17 C18 Cr1 73.0(2) . . ?
C19 C18 Cr1 70.7(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
Cr1 C18 H18 128.5 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 Cr1 72.3(2) . . ?
C18 C19 Cr1 72.4(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
Cr1 C19 H19 127.6 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 Cr1 71.1(2) . . ?
C21 C20 Cr1 71.5(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
Cr1 C20 H20 130.4 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 Cr1 72.5(2) . . ?
C20 C21 Cr1 71.7(2) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
Cr1 C21 H21 127.8 . . ?
C21 C22 C10 130.6(4) . . ?
C21 C22 C17 119.5(4) . . ?
C10 C22 C17 109.1(4) . . ?
C21 C22 Cr1 71.1(2) . . ?
C10 C22 Cr1 120.0(3) . . ?
C17 C22 Cr1 71.9(2) . . ?
O1 C23 Cr1 160.9(4) . . ?
O1 C23 Pd1 116.4(3) . . ?
Cr1 C23 Pd1 82.43(16) . . ?
O2 C24 Cr1 173.8(4) . . ?
O3 C25 Cr1 177.4(4) . . ?
Cl1 C26 Cl1 110.6(5) 2_554 . ?
Cl1 C26 H26A 109.5 2_554 . ?
Cl1 C26 H26A 109.5 . . ?
Cl1 C26 H26B 109.5 2_554 . ?
Cl1 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?

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
C6 C1 C2 C3 -0.9(6) . . . . ?
Pd1 C1 C2 C3 -177.6(3) . . . . ?
C1 C2 C3 C4 1.3(7) . . . . ?
C2 C3 C4 C5 -0.9(7) . . . . ?
C3 C4 C5 C6 0.2(7) . . . . ?
C4 C5 C6 C1 0.2(7) . . . . ?
C4 C5 C6 C7 -177.0(4) . . . . ?
C2 C1 C6 C5 0.2(6) . . . . ?
Pd1 C1 C6 C5 177.4(3) . . . . ?
C2 C1 C6 C7 177.5(4) . . . . ?
Pd1 C1 C6 C7 -5.3(5) . . . . ?
C8 N1 C7 C6 78.5(4) . . . . ?
C9 N1 C7 C6 -162.7(4) . . . . ?
Pd1 N1 C7 C6 -37.0(4) . . . . ?
C5 C6 C7 N1 -152.6(4) . . . . ?
C1 C6 C7 N1 30.1(5) . . . . ?
C22 C10 C11 C12 -175.5(5) . . . . ?
Pd1 C10 C11 C12 88.3(5) . . . . ?
C22 C10 C11 C16 6.5(5) . . . . ?
Pd1 C10 C11 C16 -89.7(4) . . . . ?
C16 C11 C12 C13 0.1(7) . . . . ?
C10 C11 C12 C13 -177.7(5) . . . . ?
C11 C12 C13 C14 0.6(8) . . . . ?
C12 C13 C14 C15 -0.5(8) . . . . ?
C13 C14 C15 C16 -0.3(8) . . . . ?
C14 C15 C16 C11 0.9(7) . . . . ?
C14 C15 C16 C17 179.8(5) . . . . ?
C12 C11 C16 C15 -0.9(7) . . . . ?
C10 C11 C16 C15 177.4(4) . . . . ?
C12 C11 C16 C17 180.0(4) . . . . ?
C10 C11 C16 C17 -1.7(5) . . . . ?
C15 C16 C17 C18 -5.9(8) . . . . ?
C11 C16 C17 C18 173.2(4) . . . . ?
C15 C16 C17 C22 177.3(5) . . . . ?
C11 C16 C17 C22 -3.6(5) . . . . ?
C15 C16 C17 Cr1 -104.2(5) . . . . ?
C11 C16 C17 Cr1 74.8(5) . . . . ?
C16 C17 C18 C19 -178.3(4) . . . . ?
C22 C17 C18 C19 -1.9(6) . . . . ?
Cr1 C17 C18 C19 -54.9(4) . . . . ?
C16 C17 C18 Cr1 -123.4(5) . . . . ?
C22 C17 C18 Cr1 53.0(3) . . . . ?
C17 C18 C19 C20 -0.2(6) . . . . ?
Cr1 C18 C19 C20 -56.2(4) . . . . ?
C17 C18 C19 Cr1 56.0(4) . . . . ?
C18 C19 C20 C21 2.7(6) . . . . ?
Cr1 C19 C20 C21 -53.6(4) . . . . ?
C18 C19 C20 Cr1 56.2(4) . . . . ?
C19 C20 C21 C22 -2.9(6) . . . . ?
Cr1 C20 C21 C22 -56.4(4) . . . . ?
C19 C20 C21 Cr1 53.4(4) . . . . ?
C20 C21 C22 C10 169.7(4) . . . . ?
Cr1 C21 C22 C10 113.7(5) . . . . ?
C20 C21 C22 C17 0.8(6) . . . . ?
Cr1 C21 C22 C17 -55.2(3) . . . . ?
C20 C21 C22 Cr1 56.0(3) . . . . ?
C11 C10 C22 C21 -178.4(4) . . . . ?
Pd1 C10 C22 C21 -70.4(5) . . . . ?
C11 C10 C22 C17 -8.7(5) . . . . ?
Pd1 C10 C22 C17 99.4(3) . . . . ?
C11 C10 C22 Cr1 -88.4(4) . . . . ?
Pd1 C10 C22 Cr1 19.7(3) . . . . ?
C18 C17 C22 C21 1.6(6) . . . . ?
C16 C17 C22 C21 178.9(4) . . . . ?
Cr1 C17 C22 C21 54.8(3) . . . . ?
C18 C17 C22 C10 -169.5(4) . . . . ?
C16 C17 C22 C10 7.8(5) . . . . ?
Cr1 C17 C22 C10 -116.3(3) . . . . ?
C18 C17 C22 Cr1 -53.2(4) . . . . ?
C16 C17 C22 Cr1 124.1(3) . . . . ?
C25 Cr1 C23 O1 -39.7(11) . . . . ?
C24 Cr1 C23 O1 -122.5(11) . . . . ?
C19 Cr1 C23 O1 39.1(12) . . . . ?
C21 Cr1 C23 O1 137.2(10) . . . . ?
C20 Cr1 C23 O1 107.7(11) . . . . ?
C18 Cr1 C23 O1 50.5(11) . . . . ?
C22 Cr1 C23 O1 117.6(11) . . . . ?
C17 Cr1 C23 O1 81.5(11) . . . . ?
Pd1 Cr1 C23 O1 169.7(12) . . . . ?
C25 Cr1 C23 Pd1 150.63(18) . . . . ?
C24 Cr1 C23 Pd1 67.85(17) . . . . ?
C19 Cr1 C23 Pd1 -130.6(2) . . . . ?
C21 Cr1 C23 Pd1 -32.5(2) . . . . ?
C20 Cr1 C23 Pd1 -61.9(6) . . . . ?
C18 Cr1 C23 Pd1 -119.20(15) . . . . ?
C22 Cr1 C23 Pd1 -52.03(15) . . . . ?
C17 Cr1 C23 Pd1 -88.17(14) . . . . ?

_refine_diff_density_max         0.883
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.097

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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 1522980'
_audit_update_record             
;
2016-12-15 deposited with the CCDC.
2017-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        (hapto6-fluorene)tricarbonylchromium
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H10 Cr O3'
_chemical_formula_sum            'C16 H10 Cr O3'
_chemical_formula_weight         302.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.291(1)
_cell_length_b                   10.275(1)
_cell_length_c                   15.137(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1289.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    2077
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      30.034

_exptl_crystal_description       block
_exptl_crystal_colour            'lemon yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.890
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_T_max  1.098
_exptl_absorpt_process_details   DENZO/SCALEPACK

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10021
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.801
_diffrn_reflns_theta_max         30.068
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3750
_reflns_number_gt                3523
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.734
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_fraction_full    0.991

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²+1.1811P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1413 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.073(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3750
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.31773(6) 0.65221(5) 0.13702(3) 0.02057(12) Uani 1 1 d . . . . .
O1 O 0.6523(3) 0.5427(3) 0.1443(2) 0.0424(7) Uani 1 1 d . . . . .
O2 O 0.4525(4) 0.9151(3) 0.0963(2) 0.0379(6) Uani 1 1 d . . . . .
O3 O 0.3203(4) 0.6063(3) -0.05815(16) 0.0394(6) Uani 1 1 d . . . . .
C1 C 0.2963(4) 0.3553(3) 0.2357(2) 0.0260(6) Uani 1 1 d . . . . .
H1A H 0.417(5) 0.340(4) 0.226(3) 0.031 Uiso 1 1 d . U . . .
H1B H 0.272(5) 0.320(4) 0.293(3) 0.031 Uiso 1 1 d . U . . .
C2 C 0.2374(4) 0.4943(3) 0.2286(2) 0.0261(6) Uani 1 1 d . . . . .
C3 C 0.2812(4) 0.6032(4) 0.2795(2) 0.0303(7) Uani 1 1 d . . . . .
H3 H 0.364(6) 0.595(4) 0.321(3) 0.036 Uiso 1 1 d . U . . .
C4 C 0.2083(5) 0.7225(3) 0.2618(2) 0.0308(7) Uani 1 1 d . . . . .
H4 H 0.239(6) 0.798(4) 0.293(3) 0.037 Uiso 1 1 d . U . . .
C5 C 0.0934(4) 0.7358(4) 0.1928(2) 0.0292(7) Uani 1 1 d . . . . .
H5 H 0.047(6) 0.816(4) 0.176(3) 0.035 Uiso 1 1 d . U . . .
C6 C 0.0516(4) 0.6274(3) 0.1409(3) 0.0282(7) Uani 1 1 d . . . . .
H6 H -0.017(5) 0.630(4) 0.090(3) 0.034 Uiso 1 1 d . U . . .
C7 C 0.1230(4) 0.5050(3) 0.1605(2) 0.0263(6) Uani 1 1 d . . . . .
C8 C 0.1022(4) 0.3758(3) 0.1190(2) 0.0254(6) Uani 1 1 d . . . . .
C9 C 0.0042(5) 0.3365(4) 0.0501(2) 0.0321(7) Uani 1 1 d . . . . .
H9 H -0.071(6) 0.400(4) 0.021(3) 0.039 Uiso 1 1 d . U . . .
C10 C 0.0082(5) 0.2059(4) 0.0260(3) 0.0368(8) Uani 1 1 d . . . . .
H10 H -0.061(6) 0.170(5) -0.022(3) 0.044 Uiso 1 1 d . U . . .
C11 C 0.1092(5) 0.1181(4) 0.0695(3) 0.0363(8) Uani 1 1 d . . . . .
H11 H 0.114(6) 0.029(5) 0.050(3) 0.044 Uiso 1 1 d . U . . .
C12 C 0.2066(4) 0.1581(3) 0.1386(2) 0.0316(6) Uani 1 1 d . . . . .
H12 H 0.273(5) 0.105(4) 0.171(3) 0.038 Uiso 1 1 d . U . . .
C13 C 0.2034(4) 0.2884(3) 0.1634(2) 0.0269(6) Uani 1 1 d . . . . .
C14 C 0.5236(4) 0.5856(3) 0.1410(2) 0.0267(6) Uani 1 1 d . . . . .
C15 C 0.4011(4) 0.8136(3) 0.1130(2) 0.0267(7) Uani 1 1 d . . . . .
C16 C 0.3173(5) 0.6226(3) 0.0172(2) 0.0255(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 C15 1.833(3) . ?
Cr1 C16 1.840(3) . ?
Cr1 C14 1.840(3) . ?
Cr1 C4 2.216(3) . ?
Cr1 C5 2.216(3) . ?
Cr1 C6 2.222(3) . ?
Cr1 C3 2.235(4) . ?
Cr1 C2 2.235(3) . ?
Cr1 C7 2.241(3) . ?
O1 C14 1.155(4) . ?
O2 C15 1.154(4) . ?
O3 C16 1.152(4) . ?
C1 C13 1.505(5) . ?
C1 C2 1.514(5) . ?
C1 H1A 1.02(4) . ?
C1 H1B 0.97(4) . ?
C2 C7 1.405(5) . ?
C2 C3 1.406(5) . ?
C3 C4 1.393(5) . ?
C3 H3 0.94(5) . ?
C4 C5 1.420(5) . ?
C4 H4 0.94(4) . ?
C5 C6 1.406(5) . ?
C5 H5 0.94(4) . ?
C6 C7 1.421(5) . ?
C6 H6 0.96(5) . ?
C7 C8 1.479(5) . ?
C8 C9 1.383(5) . ?
C8 C13 1.400(5) . ?
C9 C10 1.391(6) . ?
C9 H9 1.00(5) . ?
C10 C11 1.396(6) . ?
C10 H10 1.00(5) . ?
C11 C12 1.383(5) . ?
C11 H11 0.96(5) . ?
C12 C13 1.391(5) . ?
C12 H12 0.92(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
C15 Cr1 C16 87.37(15) . . ?
C15 Cr1 C14 89.59(15) . . ?
C16 Cr1 C14 88.43(16) . . ?
C15 Cr1 C4 91.67(14) . . ?
C16 Cr1 C4 153.33(16) . . ?
C14 Cr1 C4 118.23(15) . . ?
C15 Cr1 C5 92.40(14) . . ?
C16 Cr1 C5 116.01(15) . . ?
C14 Cr1 C5 155.54(15) . . ?
C4 Cr1 C5 37.37(14) . . ?
C15 Cr1 C6 118.92(14) . . ?
C16 Cr1 C6 90.33(16) . . ?
C14 Cr1 C6 151.37(14) . . ?
C4 Cr1 C6 66.92(14) . . ?
C5 Cr1 C6 36.94(13) . . ?
C15 Cr1 C3 116.54(14) . . ?
C16 Cr1 C3 156.07(14) . . ?
C14 Cr1 C3 90.59(15) . . ?
C4 Cr1 C3 36.46(13) . . ?
C5 Cr1 C3 66.78(13) . . ?
C6 Cr1 C3 79.27(14) . . ?
C15 Cr1 C2 153.14(14) . . ?
C16 Cr1 C2 119.41(14) . . ?
C14 Cr1 C2 89.21(14) . . ?
C4 Cr1 C2 65.55(13) . . ?
C5 Cr1 C2 78.16(13) . . ?
C6 Cr1 C2 66.69(14) . . ?
C3 Cr1 C2 36.66(13) . . ?
C15 Cr1 C7 156.05(14) . . ?
C16 Cr1 C7 92.50(14) . . ?
C14 Cr1 C7 114.35(14) . . ?
C4 Cr1 C7 77.87(13) . . ?
C5 Cr1 C7 66.19(13) . . ?
C6 Cr1 C7 37.14(13) . . ?
C3 Cr1 C7 66.25(13) . . ?
C2 Cr1 C7 36.59(13) . . ?
C13 C1 C2 102.4(3) . . ?
C13 C1 H1A 109(2) . . ?
C2 C1 H1A 117(3) . . ?
C13 C1 H1B 112(2) . . ?
C2 C1 H1B 111(2) . . ?
H1A C1 H1B 106(3) . . ?
C7 C2 C3 121.0(3) . . ?
C7 C2 C1 110.1(3) . . ?
C3 C2 C1 129.0(3) . . ?
C7 C2 Cr1 71.93(19) . . ?
C3 C2 Cr1 71.7(2) . . ?
C1 C2 Cr1 129.2(2) . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 Cr1 71.0(2) . . ?
C2 C3 Cr1 71.7(2) . . ?
C4 C3 H3 122(3) . . ?
C2 C3 H3 119(3) . . ?
Cr1 C3 H3 125(3) . . ?
C3 C4 C5 121.2(3) . . ?
C3 C4 Cr1 72.5(2) . . ?
C5 C4 Cr1 71.3(2) . . ?
C3 C4 H4 120(3) . . ?
C5 C4 H4 118(3) . . ?
Cr1 C4 H4 126(3) . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 Cr1 71.74(19) . . ?
C4 C5 Cr1 71.3(2) . . ?
C6 C5 H5 116(3) . . ?
C4 C5 H5 124(3) . . ?
Cr1 C5 H5 125(3) . . ?
C5 C6 C7 118.8(3) . . ?
C5 C6 Cr1 71.3(2) . . ?
C7 C6 Cr1 72.17(19) . . ?
C5 C6 H6 125(3) . . ?
C7 C6 H6 116(3) . . ?
Cr1 C6 H6 124(3) . . ?
C2 C7 C6 120.2(3) . . ?
C2 C7 C8 108.7(3) . . ?
C6 C7 C8 131.2(3) . . ?
C2 C7 Cr1 71.48(19) . . ?
C6 C7 Cr1 70.69(18) . . ?
C8 C7 Cr1 128.5(2) . . ?
C9 C8 C13 121.8(3) . . ?
C9 C8 C7 130.6(3) . . ?
C13 C8 C7 107.6(3) . . ?
C8 C9 C10 117.7(4) . . ?
C8 C9 H9 121(3) . . ?
C10 C9 H9 121(3) . . ?
C9 C10 C11 120.9(4) . . ?
C9 C10 H10 122(3) . . ?
C11 C10 H10 117(3) . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 H11 120(3) . . ?
C10 C11 H11 119(3) . . ?
C11 C12 C13 118.6(3) . . ?
C11 C12 H12 125(3) . . ?
C13 C12 H12 116(3) . . ?
C12 C13 C8 120.0(3) . . ?
C12 C13 C1 128.8(3) . . ?
C8 C13 C1 111.3(3) . . ?
O1 C14 Cr1 179.2(4) . . ?
O2 C15 Cr1 178.8(3) . . ?
O3 C16 Cr1 178.3(3) . . ?

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
C13 C1 C2 C7 0.4(4) . . . . ?
C13 C1 C2 C3 179.8(3) . . . . ?
C13 C1 C2 Cr1 -82.2(3) . . . . ?
C7 C2 C3 C4 0.4(5) . . . . ?
C1 C2 C3 C4 -178.9(3) . . . . ?
Cr1 C2 C3 C4 55.0(3) . . . . ?
C7 C2 C3 Cr1 -54.6(3) . . . . ?
C1 C2 C3 Cr1 126.1(4) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
Cr1 C3 C4 C5 54.4(3) . . . . ?
C2 C3 C4 Cr1 -55.3(3) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
Cr1 C4 C5 C6 54.8(3) . . . . ?
C3 C4 C5 Cr1 -54.9(3) . . . . ?
C4 C5 C6 C7 1.7(5) . . . . ?
Cr1 C5 C6 C7 56.3(3) . . . . ?
C4 C5 C6 Cr1 -54.6(3) . . . . ?
C3 C2 C7 C6 1.2(5) . . . . ?
C1 C2 C7 C6 -179.4(3) . . . . ?
Cr1 C2 C7 C6 -53.3(3) . . . . ?
C3 C2 C7 C8 179.9(3) . . . . ?
C1 C2 C7 C8 -0.7(4) . . . . ?
Cr1 C2 C7 C8 125.4(2) . . . . ?
C3 C2 C7 Cr1 54.4(3) . . . . ?
C1 C2 C7 Cr1 -126.1(3) . . . . ?
C5 C6 C7 C2 -2.2(5) . . . . ?
Cr1 C6 C7 C2 53.6(3) . . . . ?
C5 C6 C7 C8 179.4(3) . . . . ?
Cr1 C6 C7 C8 -124.7(4) . . . . ?
C5 C6 C7 Cr1 -55.9(3) . . . . ?
C2 C7 C8 C9 179.9(4) . . . . ?
C6 C7 C8 C9 -1.6(6) . . . . ?
Cr1 C7 C8 C9 -99.3(4) . . . . ?
C2 C7 C8 C13 0.6(4) . . . . ?
C6 C7 C8 C13 179.1(3) . . . . ?
Cr1 C7 C8 C13 81.4(3) . . . . ?
C13 C8 C9 C10 0.3(5) . . . . ?
C7 C8 C9 C10 -178.9(4) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C9 C10 C11 C12 0.8(6) . . . . ?
C10 C11 C12 C13 -0.7(6) . . . . ?
C11 C12 C13 C8 0.4(5) . . . . ?
C11 C12 C13 C1 179.8(3) . . . . ?
C9 C8 C13 C12 -0.2(5) . . . . ?
C7 C8 C13 C12 179.2(3) . . . . ?
C9 C8 C13 C1 -179.7(3) . . . . ?
C7 C8 C13 C1 -0.3(4) . . . . ?
C2 C1 C13 C12 -179.5(3) . . . . ?
C2 C1 C13 C8 0.0(4) . . . . ?

_refine_diff_density_max         0.391
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.061

_shelxl_version_number           2013-4

_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive,Light-sensitive,Photo-sensitive'
####################################################################### 
# 
# 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_cis-3a_2a
_database_code_depnum_ccdc_archive 'CCDC 1522982'
_audit_update_record             
;
2016-12-15 deposited with the CCDC.
2017-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C25 H21 Cr N O3 Pd, 0.5(C18 H24 Cl2 N2 Pd2), 0.5(C7H16)'
_chemical_formula_sum            'C75 H82 Cl2 Cr2 N4 O6 Pd4'
_chemical_formula_weight         1735.94

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.139(1)
_cell_length_b                   11.832(1)
_cell_length_c                   15.967(1)
_cell_angle_alpha                88.424(1)
_cell_angle_beta                 88.469(1)
_cell_angle_gamma                84.314(1)
_cell_volume                     1716.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    8545
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      30.034

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_F_000             874
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.464
_shelx_estimated_absorpt_T_min   0.739
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   DENZO/SCALEPACK

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27572
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.553
_diffrn_reflns_theta_max         30.006
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9772
_reflns_number_gt                8528
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+6.4279P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9772
_refine_ls_number_parameters     392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.65286(3) 0.54870(2) 0.25233(2) 0.01576(6) Uani 1 1 d . . . . .
Cr1 Cr 0.38317(6) 0.44471(4) 0.25287(3) 0.01728(11) Uani 1 1 d . . . . .
O1 O 0.6573(3) 0.2884(2) 0.22043(18) 0.0305(6) Uani 1 1 d . . . . .
O2 O 0.2686(4) 0.3209(3) 0.11152(18) 0.0393(7) Uani 1 1 d . . . . .
O3 O 0.3899(3) 0.6347(2) 0.12482(18) 0.0357(7) Uani 1 1 d . . . . .
N1 N 0.7676(3) 0.5271(3) 0.12929(17) 0.0223(6) Uani 1 1 d . . . . .
C1 C 0.8032(3) 0.6621(3) 0.2652(2) 0.0178(6) Uani 1 1 d . . . . .
C2 C 0.8488(4) 0.7139(3) 0.3355(2) 0.0206(6) Uani 1 1 d . . . . .
H2 H 0.8074 0.6957 0.3888 0.025 Uiso 1 1 calc R U . . .
C3 C 0.9542(4) 0.7922(3) 0.3303(3) 0.0253(7) Uani 1 1 d . . . . .
H3 H 0.9823 0.8271 0.3794 0.030 Uiso 1 1 calc R U . . .
C4 C 1.0174(4) 0.8186(3) 0.2535(3) 0.0279(8) Uani 1 1 d . . . . .
H4 H 1.0892 0.8714 0.2497 0.033 Uiso 1 1 calc R U . . .
C5 C 0.9757(4) 0.7679(3) 0.1821(3) 0.0288(8) Uani 1 1 d . . . . .
H5 H 1.0203 0.7850 0.1294 0.035 Uiso 1 1 calc R U . . .
C6 C 0.8681(4) 0.6914(3) 0.1869(2) 0.0232(7) Uani 1 1 d . . . . .
C7 C 0.8129(4) 0.6420(3) 0.1095(2) 0.0283(8) Uani 1 1 d . . . . .
H7A H 0.7280 0.6919 0.0880 0.034 Uiso 1 1 calc R U . . .
H7B H 0.8914 0.6372 0.0654 0.034 Uiso 1 1 calc R U . . .
C8 C 0.9008(4) 0.4475(3) 0.1426(2) 0.0298(8) Uani 1 1 d . . . . .
H8A H 0.9613 0.4434 0.0909 0.045 Uiso 1 1 calc R U . . .
H8B H 0.8719 0.3718 0.1576 0.045 Uiso 1 1 calc R U . . .
H8C H 0.9575 0.4744 0.1879 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6911(5) 0.4872(4) 0.0564(2) 0.0313(8) Uani 1 1 d . . . . .
H9A H 0.6552 0.4135 0.0705 0.047 Uiso 1 1 calc R U . . .
H9B H 0.7598 0.4792 0.0082 0.047 Uiso 1 1 calc R U . . .
H9C H 0.6079 0.5425 0.0423 0.047 Uiso 1 1 calc R U . . .
C10 C 0.5822(3) 0.5655(3) 0.3772(2) 0.0176(6) Uani 1 1 d . . . . .
H10 H 0.6169 0.6355 0.3593 0.021 Uiso 1 1 calc R U . . .
C11 C 0.4341(4) 0.5299(3) 0.3696(2) 0.0178(6) Uani 1 1 d . . . . .
C12 C 0.3059(4) 0.5870(3) 0.3354(2) 0.0214(7) Uani 1 1 d . . . . .
H12 H 0.3016 0.6661 0.3225 0.026 Uiso 1 1 calc R U . . .
C13 C 0.1841(4) 0.5266(3) 0.3205(2) 0.0243(7) Uani 1 1 d . . . . .
H13 H 0.0965 0.5658 0.2994 0.029 Uiso 1 1 calc R U . . .
C14 C 0.1915(4) 0.4089(3) 0.3366(2) 0.0232(7) Uani 1 1 d . . . . .
H14 H 0.1109 0.3685 0.3230 0.028 Uiso 1 1 calc R U . . .
C15 C 0.3169(4) 0.3498(3) 0.3728(2) 0.0225(7) Uani 1 1 d . . . . .
H15 H 0.3209 0.2705 0.3846 0.027 Uiso 1 1 calc R U . . .
C16 C 0.4360(3) 0.4112(3) 0.3910(2) 0.0182(6) Uani 1 1 d . . . . .
C17 C 0.5790(4) 0.3738(3) 0.4259(2) 0.0184(6) Uani 1 1 d . . . . .
C18 C 0.6316(4) 0.2691(3) 0.4611(2) 0.0221(7) Uani 1 1 d . . . . .
H18 H 0.5718 0.2078 0.4645 0.026 Uiso 1 1 calc R U . . .
C19 C 0.7731(4) 0.2568(3) 0.4909(2) 0.0250(7) Uani 1 1 d . . . . .
H19 H 0.8102 0.1870 0.5169 0.030 Uiso 1 1 calc R U . . .
C20 C 0.8619(4) 0.3462(3) 0.4831(2) 0.0245(7) Uani 1 1 d . . . . .
H20 H 0.9598 0.3353 0.5024 0.029 Uiso 1 1 calc R U . . .
C21 C 0.8105(4) 0.4505(3) 0.4477(2) 0.0222(7) Uani 1 1 d . . . . .
H21 H 0.8724 0.5103 0.4426 0.027 Uiso 1 1 calc R U . . .
C22 C 0.6660(4) 0.4661(3) 0.41975(19) 0.0179(6) Uani 1 1 d . . . . .
C23 C 0.5596(4) 0.3573(3) 0.2315(2) 0.0223(7) Uani 1 1 d . . . . .
C24 C 0.3102(4) 0.3666(3) 0.1676(2) 0.0263(7) Uani 1 1 d . . . . .
C25 C 0.3966(4) 0.5602(3) 0.1739(2) 0.0241(7) Uani 1 1 d . . . . .
Pd2 Pd 0.42619(3) 0.01025(2) 0.39908(2) 0.01974(6) Uani 1 1 d . . . . .
Cl1 Cl 0.33838(9) 0.05484(8) 0.53422(6) 0.02795(18) Uani 1 1 d . . . . .
N2 N 0.4951(3) -0.0204(2) 0.27567(18) 0.0203(6) Uani 1 1 d . . . . .
C26 C 0.2381(4) 0.0603(3) 0.3455(2) 0.0209(6) Uani 1 1 d . . . . .
C27 C 0.0995(4) 0.0745(3) 0.3842(2) 0.0277(8) Uani 1 1 d . . . . .
H27 H 0.0882 0.0598 0.4427 0.033 Uiso 1 1 calc R U . . .
C28 C -0.0236(4) 0.1107(3) 0.3359(3) 0.0301(8) Uani 1 1 d . . . . .
H28 H -0.1185 0.1204 0.3621 0.036 Uiso 1 1 calc R U . . .
C29 C -0.0081(4) 0.1321(3) 0.2512(3) 0.0301(8) Uani 1 1 d . . . . .
H29 H -0.0920 0.1578 0.2195 0.036 Uiso 1 1 calc R U . . .
C30 C 0.1297(4) 0.1163(3) 0.2117(2) 0.0263(7) Uani 1 1 d . . . . .
H30 H 0.1401 0.1296 0.1530 0.032 Uiso 1 1 calc R U . . .
C31 C 0.2523(4) 0.0808(3) 0.2594(2) 0.0202(6) Uani 1 1 d . . . . .
C32 C 0.4055(4) 0.0645(3) 0.2225(2) 0.0241(7) Uani 1 1 d . . . . .
H32A H 0.4030 0.0370 0.1646 0.029 Uiso 1 1 calc R U . . .
H32B H 0.4497 0.1376 0.2205 0.029 Uiso 1 1 calc R U . . .
C33 C 0.6527(4) -0.0085(3) 0.2592(2) 0.0282(8) Uani 1 1 d . . . . .
H33A H 0.6764 -0.0214 0.1998 0.042 Uiso 1 1 calc R U . . .
H33B H 0.7122 -0.0645 0.2936 0.042 Uiso 1 1 calc R U . . .
H33C H 0.6740 0.0682 0.2732 0.042 Uiso 1 1 calc R U . . .
C34 C 0.4646(4) -0.1361(3) 0.2545(3) 0.0303(8) Uani 1 1 d . . . . .
H34A H 0.5187 -0.1914 0.2919 0.046 Uiso 1 1 calc R U . . .
H34B H 0.4960 -0.1509 0.1963 0.046 Uiso 1 1 calc R U . . .
H34C H 0.3589 -0.1429 0.2611 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 2.031(3) . ?
Pd1 C10 2.088(3) . ?
Pd1 N1 2.211(3) . ?
Pd1 C23 2.530(3) . ?
Pd1 Cr1 2.8614(6) . ?
Cr1 C24 1.842(4) . ?
Cr1 C25 1.844(4) . ?
Cr1 C23 1.856(4) . ?
Cr1 C12 2.215(3) . ?
Cr1 C11 2.224(3) . ?
Cr1 C13 2.240(3) . ?
Cr1 C14 2.242(3) . ?
Cr1 C16 2.285(3) . ?
Cr1 C15 2.291(3) . ?
O1 C23 1.161(4) . ?
O2 C24 1.150(5) . ?
O3 C25 1.161(4) . ?
N1 C8 1.480(5) . ?
N1 C7 1.484(5) . ?
N1 C9 1.486(4) . ?
C1 C2 1.386(5) . ?
C1 C6 1.419(5) . ?
C2 C3 1.401(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.501(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.466(4) . ?
C10 C22 1.495(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.408(4) . ?
C11 C16 1.434(4) . ?
C12 C13 1.410(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.405(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.410(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.458(4) . ?
C17 C18 1.393(5) . ?
C17 C22 1.413(4) . ?
C18 C19 1.383(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(5) . ?
C21 H21 0.9500 . ?
Pd2 C26 1.971(3) . ?
Pd2 N2 2.083(3) . ?
Pd2 Cl1 2.3376(9) . ?
Pd2 Cl1 2.4710(9) 2_656 ?
Cl1 Pd2 2.4710(9) 2_656 ?
N2 C34 1.474(5) . ?
N2 C33 1.476(4) . ?
N2 C32 1.493(4) . ?
C26 C27 1.391(5) . ?
C26 C31 1.395(5) . ?
C27 C28 1.406(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.500(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 C10 91.68(13) . . ?
C1 Pd1 N1 81.58(12) . . ?
C10 Pd1 N1 169.75(12) . . ?
C1 Pd1 C23 157.28(12) . . ?
C10 Pd1 C23 96.55(12) . . ?
N1 Pd1 C23 87.06(11) . . ?
C1 Pd1 Cr1 162.73(9) . . ?
C10 Pd1 Cr1 78.46(9) . . ?
N1 Pd1 Cr1 109.93(8) . . ?
C23 Pd1 Cr1 39.68(8) . . ?
C24 Cr1 C25 85.46(16) . . ?
C24 Cr1 C23 85.62(16) . . ?
C25 Cr1 C23 100.29(16) . . ?
C24 Cr1 C12 137.76(15) . . ?
C25 Cr1 C12 83.01(15) . . ?
C23 Cr1 C12 136.41(14) . . ?
C24 Cr1 C11 169.13(14) . . ?
C25 Cr1 C11 101.44(14) . . ?
C23 Cr1 C11 101.19(14) . . ?
C12 Cr1 C11 36.99(12) . . ?
C24 Cr1 C13 104.99(15) . . ?
C25 Cr1 C13 95.86(15) . . ?
C23 Cr1 C13 161.36(14) . . ?
C12 Cr1 C13 36.88(12) . . ?
C11 Cr1 C13 66.23(13) . . ?
C24 Cr1 C14 90.71(15) . . ?
C25 Cr1 C14 128.84(15) . . ?
C23 Cr1 C14 130.30(14) . . ?
C12 Cr1 C14 66.46(13) . . ?
C11 Cr1 C14 78.43(12) . . ?
C13 Cr1 C14 36.54(13) . . ?
C24 Cr1 C16 136.91(14) . . ?
C25 Cr1 C16 137.62(14) . . ?
C23 Cr1 C16 85.21(13) . . ?
C12 Cr1 C16 65.87(12) . . ?
C11 Cr1 C16 37.06(11) . . ?
C13 Cr1 C16 76.57(12) . . ?
C14 Cr1 C16 64.66(12) . . ?
C24 Cr1 C15 104.47(14) . . ?
C25 Cr1 C15 160.38(15) . . ?
C23 Cr1 C15 97.35(14) . . ?
C12 Cr1 C15 78.29(13) . . ?
C11 Cr1 C15 66.50(12) . . ?
C13 Cr1 C15 65.44(13) . . ?
C14 Cr1 C15 36.23(12) . . ?
C16 Cr1 C15 35.84(12) . . ?
C24 Cr1 Pd1 127.54(12) . . ?
C25 Cr1 Pd1 65.16(11) . . ?
C23 Cr1 Pd1 60.50(11) . . ?
C12 Cr1 Pd1 82.97(9) . . ?
C11 Cr1 Pd1 63.31(8) . . ?
C13 Cr1 Pd1 119.72(10) . . ?
C14 Cr1 Pd1 141.68(9) . . ?
C16 Cr1 Pd1 82.39(8) . . ?
C15 Cr1 Pd1 117.71(9) . . ?
C8 N1 C7 108.9(3) . . ?
C8 N1 C9 107.5(3) . . ?
C7 N1 C9 109.1(3) . . ?
C8 N1 Pd1 107.1(2) . . ?
C7 N1 Pd1 102.9(2) . . ?
C9 N1 Pd1 120.8(2) . . ?
C2 C1 C6 117.2(3) . . ?
C2 C1 Pd1 131.2(3) . . ?
C6 C1 Pd1 111.6(2) . . ?
C1 C2 C3 122.0(3) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 C7 121.4(3) . . ?
C1 C6 C7 117.9(3) . . ?
N1 C7 C6 109.8(3) . . ?
N1 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C22 103.9(3) . . ?
C11 C10 Pd1 98.5(2) . . ?
C22 C10 Pd1 102.7(2) . . ?
C11 C10 H10 128.0 . . ?
C22 C10 H10 128.0 . . ?
Pd1 C10 H10 72.6 . . ?
C12 C11 C16 118.9(3) . . ?
C12 C11 C10 130.9(3) . . ?
C16 C11 C10 109.5(3) . . ?
C12 C11 Cr1 71.15(19) . . ?
C16 C11 Cr1 73.79(18) . . ?
C10 C11 Cr1 118.0(2) . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 Cr1 71.86(19) . . ?
C13 C12 Cr1 72.5(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
Cr1 C12 H12 127.6 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 Cr1 71.8(2) . . ?
C12 C13 Cr1 70.59(19) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
Cr1 C13 H13 130.4 . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 Cr1 71.65(19) . . ?
C15 C14 Cr1 73.76(19) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
Cr1 C14 H14 127.1 . . ?
C16 C15 C14 118.5(3) . . ?
C16 C15 Cr1 71.87(19) . . ?
C14 C15 Cr1 70.0(2) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
Cr1 C15 H15 129.7 . . ?
C15 C16 C11 121.2(3) . . ?
C15 C16 C17 130.9(3) . . ?
C11 C16 C17 107.8(3) . . ?
C15 C16 Cr1 72.29(19) . . ?
C11 C16 Cr1 69.15(18) . . ?
C17 C16 Cr1 127.3(2) . . ?
C18 C17 C22 122.0(3) . . ?
C18 C17 C16 130.1(3) . . ?
C22 C17 C16 107.9(3) . . ?
C19 C18 C17 118.2(3) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 118.9(3) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C21 C22 C17 118.8(3) . . ?
C21 C22 C10 131.3(3) . . ?
C17 C22 C10 109.8(3) . . ?
O1 C23 Cr1 169.3(3) . . ?
O1 C23 Pd1 110.5(3) . . ?
Cr1 C23 Pd1 79.81(12) . . ?
O2 C24 Cr1 176.6(3) . . ?
O3 C25 Cr1 173.2(3) . . ?
C26 Pd2 N2 82.46(13) . . ?
C26 Pd2 Cl1 94.34(11) . . ?
N2 Pd2 Cl1 176.19(8) . . ?
C26 Pd2 Cl1 179.33(10) . 2_656 ?
N2 Pd2 Cl1 97.29(8) . 2_656 ?
Cl1 Pd2 Cl1 85.93(3) . 2_656 ?
Pd2 Cl1 Pd2 94.07(3) . 2_656 ?
C34 N2 C33 108.9(3) . . ?
C34 N2 C32 109.6(3) . . ?
C33 N2 C32 109.1(3) . . ?
C34 N2 Pd2 109.0(2) . . ?
C33 N2 Pd2 113.9(2) . . ?
C32 N2 Pd2 106.2(2) . . ?
C27 C26 C31 119.5(3) . . ?
C27 C26 Pd2 127.0(3) . . ?
C31 C26 Pd2 113.5(2) . . ?
C26 C27 C28 119.4(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C31 119.2(4) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C26 C31 C30 120.9(3) . . ?
C26 C31 C32 116.3(3) . . ?
C30 C31 C32 122.9(3) . . ?
N2 C32 C31 108.6(3) . . ?
N2 C32 H32A 110.0 . . ?
C31 C32 H32A 110.0 . . ?
N2 C32 H32B 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.3 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 H34A 109.5 . . ?
N2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
C6 C1 C2 C3 0.1(5) . . . . ?
Pd1 C1 C2 C3 -179.0(2) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C4 C5 C6 C1 -1.9(5) . . . . ?
C4 C5 C6 C7 175.3(4) . . . . ?
C2 C1 C6 C5 1.2(5) . . . . ?
Pd1 C1 C6 C5 -179.4(3) . . . . ?
C2 C1 C6 C7 -176.1(3) . . . . ?
Pd1 C1 C6 C7 3.2(4) . . . . ?
C8 N1 C7 C6 -72.1(4) . . . . ?
C9 N1 C7 C6 170.9(3) . . . . ?
Pd1 N1 C7 C6 41.4(3) . . . . ?
C5 C6 C7 N1 149.9(3) . . . . ?
C1 C6 C7 N1 -32.8(4) . . . . ?
C22 C10 C11 C12 179.6(3) . . . . ?
Pd1 C10 C11 C12 -75.0(4) . . . . ?
C22 C10 C11 C16 -10.2(3) . . . . ?
Pd1 C10 C11 C16 95.2(3) . . . . ?
C22 C10 C11 Cr1 -91.8(3) . . . . ?
Pd1 C10 C11 Cr1 13.6(2) . . . . ?
C16 C11 C12 C13 -1.9(5) . . . . ?
C10 C11 C12 C13 167.5(3) . . . . ?
Cr1 C11 C12 C13 56.4(3) . . . . ?
C16 C11 C12 Cr1 -58.3(3) . . . . ?
C10 C11 C12 Cr1 111.1(4) . . . . ?
C11 C12 C13 C14 -2.3(5) . . . . ?
Cr1 C12 C13 C14 53.8(3) . . . . ?
C11 C12 C13 Cr1 -56.1(3) . . . . ?
C12 C13 C14 C15 3.9(5) . . . . ?
Cr1 C13 C14 C15 57.2(3) . . . . ?
C12 C13 C14 Cr1 -53.2(3) . . . . ?
C13 C14 C15 C16 -1.2(5) . . . . ?
Cr1 C14 C15 C16 55.0(3) . . . . ?
C13 C14 C15 Cr1 -56.2(3) . . . . ?
C14 C15 C16 C11 -3.1(5) . . . . ?
Cr1 C15 C16 C11 51.0(3) . . . . ?
C14 C15 C16 C17 -178.4(3) . . . . ?
Cr1 C15 C16 C17 -124.3(4) . . . . ?
C14 C15 C16 Cr1 -54.1(3) . . . . ?
C12 C11 C16 C15 4.7(5) . . . . ?
C10 C11 C16 C15 -166.9(3) . . . . ?
Cr1 C11 C16 C15 -52.3(3) . . . . ?
C12 C11 C16 C17 -179.1(3) . . . . ?
C10 C11 C16 C17 9.4(4) . . . . ?
Cr1 C11 C16 C17 123.9(2) . . . . ?
C12 C11 C16 Cr1 57.0(3) . . . . ?
C10 C11 C16 Cr1 -114.5(2) . . . . ?
C15 C16 C17 C18 -9.1(6) . . . . ?
C11 C16 C17 C18 175.1(3) . . . . ?
Cr1 C16 C17 C18 -107.9(4) . . . . ?
C15 C16 C17 C22 171.3(3) . . . . ?
C11 C16 C17 C22 -4.4(4) . . . . ?
Cr1 C16 C17 C22 72.5(3) . . . . ?
C22 C17 C18 C19 0.3(5) . . . . ?
C16 C17 C18 C19 -179.2(3) . . . . ?
C17 C18 C19 C20 -2.1(5) . . . . ?
C18 C19 C20 C21 1.9(5) . . . . ?
C19 C20 C21 C22 0.3(5) . . . . ?
C20 C21 C22 C17 -2.1(5) . . . . ?
C20 C21 C22 C10 -177.7(3) . . . . ?
C18 C17 C22 C21 1.8(5) . . . . ?
C16 C17 C22 C21 -178.6(3) . . . . ?
C18 C17 C22 C10 178.3(3) . . . . ?
C16 C17 C22 C10 -2.1(4) . . . . ?
C11 C10 C22 C21 -176.6(3) . . . . ?
Pd1 C10 C22 C21 81.2(4) . . . . ?
C11 C10 C22 C17 7.5(3) . . . . ?
Pd1 C10 C22 C17 -94.8(3) . . . . ?
C24 Cr1 C23 O1 -56.9(17) . . . . ?
C25 Cr1 C23 O1 -141.5(17) . . . . ?
C12 Cr1 C23 O1 127.8(17) . . . . ?
C11 Cr1 C23 O1 114.5(17) . . . . ?
C13 Cr1 C23 O1 68.8(19) . . . . ?
C14 Cr1 C23 O1 30.3(18) . . . . ?
C16 Cr1 C23 O1 80.9(17) . . . . ?
C15 Cr1 C23 O1 47.1(17) . . . . ?
Pd1 Cr1 C23 O1 164.9(18) . . . . ?
C24 Cr1 C23 Pd1 138.19(13) . . . . ?
C25 Cr1 C23 Pd1 53.62(14) . . . . ?
C12 Cr1 C23 Pd1 -37.0(2) . . . . ?
C11 Cr1 C23 Pd1 -50.35(11) . . . . ?
C13 Cr1 C23 Pd1 -96.0(4) . . . . ?
C14 Cr1 C23 Pd1 -134.60(14) . . . . ?
C16 Cr1 C23 Pd1 -83.96(10) . . . . ?
C15 Cr1 C23 Pd1 -117.75(11) . . . . ?
C31 C26 C27 C28 -0.8(5) . . . . ?
Pd2 C26 C27 C28 -179.7(3) . . . . ?
C26 C27 C28 C29 0.0(6) . . . . ?
C27 C28 C29 C30 1.1(6) . . . . ?
C28 C29 C30 C31 -1.3(6) . . . . ?
C27 C26 C31 C30 0.6(5) . . . . ?
Pd2 C26 C31 C30 179.7(3) . . . . ?
C27 C26 C31 C32 179.6(3) . . . . ?
Pd2 C26 C31 C32 -1.4(4) . . . . ?
C29 C30 C31 C26 0.4(5) . . . . ?
C29 C30 C31 C32 -178.4(3) . . . . ?
C34 N2 C32 C31 80.3(4) . . . . ?
C33 N2 C32 C31 -160.5(3) . . . . ?
Pd2 N2 C32 C31 -37.3(3) . . . . ?
C26 C31 C32 N2 27.0(4) . . . . ?
C30 C31 C32 N2 -154.1(3) . . . . ?

_refine_diff_density_max         0.869
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.120

_shelxl_version_number           2013-4


