# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1903419'
loop_
_audit_author_name
_audit_author_address
'Yixin Zhang'
;Changchun Institute of Applied Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-03-15 deposited with the CCDC.	2019-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H36 Br2 N2 Ni'
_chemical_formula_weight         787.26

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   29.408(2)
_cell_length_b                   9.1919(6)
_cell_length_c                   15.9885(11)
_cell_angle_alpha                90
_cell_angle_beta                 121.5916(12)
_cell_angle_gamma                90
_cell_volume                     3681.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8102
_cell_measurement_theta_min      2.5561
_cell_measurement_theta_max      26.5862

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.729
_shelx_estimated_absorpt_T_min   0.495
_shelx_estimated_absorpt_T_max   0.611
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18557
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.556
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3221
_reflns_number_gt                2574
_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-2014 (Sheldrick 2014)'
_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)+(0.0531P)²+4.9603P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3221
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.979
_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
N1 N -0.04606(8) 0.3692(3) 0.17030(16) 0.0404(5) Uani 1 1 d . . . . .
Br1 Br 0.02167(2) 0.65854(5) 0.14833(3) 0.07729(17) Uani 1 1 d . . . . .
Ni1 Ni 0.0000 0.53612(6) 0.2500 0.04236(16) Uani 1 2 d S T P . .
C1 C -0.04594(14) 0.1029(4) 0.1470(3) 0.0680(10) Uani 1 1 d . . . . .
H1A H -0.0795 0.1193 0.0873 0.102 Uiso 1 1 calc R U . . .
H1B H -0.0509 0.0353 0.1874 0.102 Uiso 1 1 calc R U . . .
H1C H -0.0208 0.0637 0.1319 0.102 Uiso 1 1 calc R U . . .
C2 C -0.02528(10) 0.2430(3) 0.2005(2) 0.0448(7) Uani 1 1 d . . . . .
C3 C -0.09437(10) 0.3860(3) 0.0760(2) 0.0425(6) Uani 1 1 d . . . . .
C4 C -0.09094(13) 0.3831(4) -0.0065(2) 0.0581(8) Uani 1 1 d . . . . .
H4A H -0.0581 0.3696 -0.0007 0.070 Uiso 1 1 calc R U . . .
C5 C -0.13643(14) 0.4004(4) -0.0977(2) 0.0631(9) Uani 1 1 d . . . . .
H5A H -0.1345 0.3982 -0.1539 0.076 Uiso 1 1 calc R U . . .
C6 C -0.18463(13) 0.4209(4) -0.1051(2) 0.0596(8) Uani 1 1 d . . . . .
H6A H -0.2155 0.4321 -0.1666 0.072 Uiso 1 1 calc R U . . .
C7 C -0.18763(11) 0.4250(3) -0.0217(2) 0.0484(7) Uani 1 1 d . . . . .
H7A H -0.2207 0.4388 -0.0283 0.058 Uiso 1 1 calc R U . . .
C8 C -0.14272(10) 0.4090(3) 0.07167(19) 0.0373(6) Uani 1 1 d . . . . .
C9 C -0.14427(10) 0.4147(3) 0.16509(19) 0.0365(6) Uani 1 1 d . . . . .
H9A H -0.1155 0.4809 0.2095 0.044 Uiso 1 1 calc R U . . .
C10 C -0.13144(11) 0.2696(3) 0.2177(2) 0.0454(7) Uani 1 1 d . . . . .
C11 C -0.15410(15) 0.1414(3) 0.1676(3) 0.0704(10) Uani 1 1 d . . . . .
H11A H -0.1777 0.1424 0.0999 0.084 Uiso 1 1 calc R U . . .
C12 C -0.1411(2) 0.0094(5) 0.2199(6) 0.113(2) Uani 1 1 d . . . . .
H12A H -0.1563 -0.0772 0.1871 0.136 Uiso 1 1 calc R U . . .
C13 C -0.1054(3) 0.0091(7) 0.3206(6) 0.119(2) Uani 1 1 d . . . . .
H13A H -0.0963 -0.0782 0.3550 0.143 Uiso 1 1 calc R U . . .
C14 C -0.0839(2) 0.1341(6) 0.3688(4) 0.0990(17) Uani 1 1 d . . . . .
H14A H -0.0604 0.1328 0.4365 0.119 Uiso 1 1 calc R U . . .
C15 C -0.09637(13) 0.2638(4) 0.3190(3) 0.0623(9) Uani 1 1 d . . . . .
H15A H -0.0811 0.3494 0.3535 0.075 Uiso 1 1 calc R U . . .
C16 C -0.19590(10) 0.4828(3) 0.14794(19) 0.0397(6) Uani 1 1 d . . . . .
C17 C -0.23617(11) 0.4040(4) 0.1463(2) 0.0548(8) Uani 1 1 d . . . . .
H17A H -0.2321 0.3043 0.1579 0.066 Uiso 1 1 calc R U . . .
C18 C -0.28284(12) 0.4715(5) 0.1274(3) 0.0696(10) Uani 1 1 d . . . . .
H18A H -0.3100 0.4163 0.1251 0.084 Uiso 1 1 calc R U . . .
C19 C -0.28922(14) 0.6176(5) 0.1123(3) 0.0745(11) Uani 1 1 d . . . . .
H19A H -0.3205 0.6625 0.0999 0.089 Uiso 1 1 calc R U . . .
C20 C -0.24929(16) 0.6973(4) 0.1156(3) 0.0803(11) Uani 1 1 d . . . . .
H20A H -0.2531 0.7975 0.1064 0.096 Uiso 1 1 calc R U . . .
C21 C -0.20290(13) 0.6302(3) 0.1325(3) 0.0613(9) Uani 1 1 d . . . . .
H21A H -0.1762 0.6858 0.1333 0.074 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
N1 C2 1.282(4) . ?
N1 C3 1.439(3) . ?
N1 Ni1 2.001(2) . ?
Br1 Ni1 2.3238(4) . ?
Ni1 N1 2.001(2) 2 ?
Ni1 Br1 2.3238(4) 2 ?
C1 C2 1.488(4) . ?
C2 C2 1.500(5) 2 ?
C3 C4 1.374(4) . ?
C3 C8 1.403(4) . ?
C4 C5 1.378(4) . ?
C5 C6 1.372(5) . ?
C6 C7 1.383(4) . ?
C7 C8 1.389(4) . ?
C8 C9 1.519(4) . ?
C9 C10 1.516(4) . ?
C9 C16 1.528(3) . ?
C10 C11 1.384(5) . ?
C10 C15 1.392(4) . ?
C11 C12 1.408(7) . ?
C12 C13 1.387(8) . ?
C13 C14 1.342(8) . ?
C14 C15 1.373(6) . ?
C16 C21 1.374(4) . ?
C16 C17 1.376(4) . ?
C17 C18 1.388(4) . ?
C18 C19 1.360(5) . ?
C19 C20 1.362(6) . ?
C20 C21 1.389(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C3 120.4(2) . . ?
C2 N1 Ni1 115.07(18) . . ?
C3 N1 Ni1 123.50(18) . . ?
N1 Ni1 N1 79.86(13) 2 . ?
N1 Ni1 Br1 105.55(6) 2 2 ?
N1 Ni1 Br1 118.33(6) . 2 ?
N1 Ni1 Br1 118.33(6) 2 . ?
N1 Ni1 Br1 105.55(6) . . ?
Br1 Ni1 Br1 122.07(3) 2 . ?
N1 C2 C1 126.6(3) . . ?
N1 C2 C2 114.28(16) . 2 ?
C1 C2 C2 119.14(18) . 2 ?
C4 C3 C8 122.5(3) . . ?
C4 C3 N1 118.3(2) . . ?
C8 C3 N1 119.1(2) . . ?
C3 C4 C5 119.7(3) . . ?
C6 C5 C4 119.5(3) . . ?
C5 C6 C7 120.4(3) . . ?
C6 C7 C8 121.9(3) . . ?
C7 C8 C3 116.0(2) . . ?
C7 C8 C9 123.5(2) . . ?
C3 C8 C9 120.6(2) . . ?
C10 C9 C8 112.9(2) . . ?
C10 C9 C16 113.3(2) . . ?
C8 C9 C16 112.1(2) . . ?
C11 C10 C15 118.7(3) . . ?
C11 C10 C9 121.5(3) . . ?
C15 C10 C9 119.8(3) . . ?
C10 C11 C12 119.3(5) . . ?
C13 C12 C11 119.8(5) . . ?
C14 C13 C12 120.5(5) . . ?
C13 C14 C15 120.5(5) . . ?
C14 C15 C10 121.2(4) . . ?
C21 C16 C17 118.0(3) . . ?
C21 C16 C9 118.5(3) . . ?
C17 C16 C9 123.5(3) . . ?
C16 C17 C18 120.8(3) . . ?
C19 C18 C17 120.6(3) . . ?
C18 C19 C20 119.3(3) . . ?
C19 C20 C21 120.5(4) . . ?
C16 C21 C20 120.8(3) . . ?

_refine_diff_density_max         0.492
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 1903421'
loop_
_audit_author_name
_audit_author_address
'Yixin Zhang'
;Changchun Institute of Applied Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-03-15 deposited with the CCDC.	2019-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50.50 H37.50 Cl1.50 N2 Pd'
_chemical_formula_weight         831.90

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'
Cl Cl 0.1484 0.1585 '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                   14.8760(12)
_cell_length_b                   16.4609(14)
_cell_length_c                   20.3155(17)
_cell_angle_alpha                98.530(2)
_cell_angle_beta                 99.278(2)
_cell_angle_gamma                116.0920(10)
_cell_volume                     4272.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    6448
_cell_measurement_theta_min      2.5619
_cell_measurement_theta_max      24.9615

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             1704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.564
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      185(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22057
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.544
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             14782
_reflns_number_gt                10832
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0877P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14782
_refine_ls_number_parameters     991
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1798
_refine_ls_wR_factor_gt          0.1638
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_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 0.47385(3) 0.27968(3) 0.46482(2) 0.03625(13) Uani 1 1 d . . . . .
Pd2 Pd 1.02561(3) 0.34705(3) 1.07144(2) 0.04444(14) Uani 1 1 d . . . . .
Cl1 Cl 0.37988(12) 0.20297(11) 0.35366(8) 0.0613(4) Uani 1 1 d . . . . .
Cl2 Cl 1.16571(19) 0.48446(17) 1.09973(16) 0.1234(10) Uani 1 1 d . . . . .
N1 N 0.3778(3) 0.1803(3) 0.5157(2) 0.0345(9) Uani 1 1 d . . . . .
N2 N 0.5493(3) 0.3470(3) 0.5666(2) 0.0332(9) Uani 1 1 d . . . . .
N3 N 1.0002(3) 0.3203(3) 0.9631(2) 0.0361(10) Uani 1 1 d . . . . .
N4 N 0.8925(3) 0.2139(3) 1.0409(2) 0.0336(9) Uani 1 1 d . . . . .
C1 C 0.4086(4) 0.2116(3) 0.5809(3) 0.0334(11) Uani 1 1 d . . . . .
C2 C 0.3692(4) 0.1795(3) 0.6388(3) 0.0354(11) Uani 1 1 d . . . . .
C3 C 0.2894(4) 0.1009(4) 0.6466(3) 0.0416(13) Uani 1 1 d . . . . .
H3A H 0.2489 0.0496 0.6093 0.050 Uiso 1 1 calc R U . . .
C4 C 0.2700(4) 0.0993(4) 0.7125(3) 0.0522(15) Uani 1 1 d . . . . .
H4A H 0.2146 0.0470 0.7178 0.063 Uiso 1 1 calc R U . . .
C5 C 0.3311(5) 0.1731(4) 0.7690(3) 0.0486(14) Uani 1 1 d . . . . .
H5A H 0.3165 0.1695 0.8116 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4152(4) 0.2541(4) 0.7631(3) 0.0416(12) Uani 1 1 d . . . . .
C7 C 0.4836(5) 0.3349(4) 0.8165(3) 0.0519(15) Uani 1 1 d . . . . .
H7A H 0.4741 0.3391 0.8608 0.062 Uiso 1 1 calc R U . . .
C8 C 0.5652(5) 0.4084(4) 0.8022(3) 0.0552(16) Uani 1 1 d . . . . .
H8A H 0.6113 0.4598 0.8381 0.066 Uiso 1 1 calc R U . . .
C9 C 0.5807(4) 0.4079(4) 0.7369(3) 0.0435(13) Uani 1 1 d . . . . .
H9A H 0.6351 0.4587 0.7291 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5143(4) 0.3311(3) 0.6834(3) 0.0376(12) Uani 1 1 d . . . . .
C11 C 0.5023(4) 0.3069(3) 0.6091(3) 0.0340(11) Uani 1 1 d . . . . .
C12 C 0.4332(4) 0.2552(3) 0.6976(3) 0.0343(11) Uani 1 1 d . . . . .
C13 C 0.6431(4) 0.4358(3) 0.5921(3) 0.0349(11) Uani 1 1 d . . . . .
C14 C 0.7374(4) 0.4360(3) 0.6000(3) 0.0422(13) Uani 1 1 d . . . . .
C15 C 0.8263(4) 0.5223(4) 0.6231(3) 0.0487(14) Uani 1 1 d . . . . .
H15A H 0.8911 0.5251 0.6299 0.058 Uiso 1 1 calc R U . . .
C16 C 0.8190(4) 0.6042(4) 0.6360(3) 0.0498(14) Uani 1 1 d . . . . .
H16A H 0.8789 0.6615 0.6515 0.060 Uiso 1 1 calc R U . . .
C17 C 0.7237(4) 0.6013(4) 0.6259(3) 0.0435(13) Uani 1 1 d . . . . .
H17A H 0.7191 0.6563 0.6343 0.052 Uiso 1 1 calc R U . . .
C18 C 0.6363(4) 0.5173(3) 0.6035(3) 0.0403(12) Uani 1 1 d . . . . .
H18A H 0.5717 0.5149 0.5958 0.048 Uiso 1 1 calc R U . . .
C19 C 0.7418(4) 0.3446(4) 0.5864(3) 0.0453(14) Uani 1 1 d . . . . .
H19A H 0.6888 0.3055 0.5435 0.054 Uiso 1 1 calc R U . . .
C20 C 0.8445(5) 0.3559(4) 0.5727(4) 0.065(2) Uani 1 1 d . . . . .
C21 C 0.8632(6) 0.3675(6) 0.5107(5) 0.095(3) Uani 1 1 d . . . . .
H21A H 0.8122 0.3667 0.4771 0.114 Uiso 1 1 calc R U . . .
C22 C 0.9547(8) 0.3803(7) 0.4958(7) 0.120(4) Uani 1 1 d . . . . .
H22A H 0.9651 0.3884 0.4528 0.145 Uiso 1 1 calc R U . . .
C23 C 1.0308(8) 0.3812(7) 0.5449(8) 0.131(5) Uani 1 1 d . . . . .
H23A H 1.0928 0.3895 0.5350 0.158 Uiso 1 1 calc R U . . .
C24 C 1.0153(6) 0.3700(6) 0.6073(8) 0.126(5) Uani 1 1 d . . . . .
H24A H 1.0670 0.3717 0.6410 0.151 Uiso 1 1 calc R U . . .
C25 C 0.9198(6) 0.3555(5) 0.6214(5) 0.091(3) Uani 1 1 d . . . . .
H25A H 0.9081 0.3456 0.6638 0.109 Uiso 1 1 calc R U . . .
C26 C 0.7097(4) 0.2924(4) 0.6413(3) 0.0485(15) Uani 1 1 d . . . . .
C27 C 0.7515(5) 0.3367(4) 0.7112(4) 0.0608(18) Uani 1 1 d . . . . .
H27A H 0.8004 0.3996 0.7245 0.073 Uiso 1 1 calc R U . . .
C28 C 0.7218(6) 0.2892(5) 0.7612(4) 0.074(2) Uani 1 1 d . . . . .
H28A H 0.7513 0.3194 0.8076 0.089 Uiso 1 1 calc R U . . .
C29 C 0.6474(7) 0.1960(6) 0.7410(5) 0.087(2) Uani 1 1 d . . . . .
H29A H 0.6259 0.1631 0.7739 0.104 Uiso 1 1 calc R U . . .
C30 C 0.6059(5) 0.1527(5) 0.6728(5) 0.073(2) Uani 1 1 d . . . . .
H30A H 0.5554 0.0904 0.6597 0.088 Uiso 1 1 calc R U . . .
C31 C 0.6365(4) 0.1984(4) 0.6228(4) 0.0586(17) Uani 1 1 d . . . . .
H31A H 0.6083 0.1667 0.5766 0.070 Uiso 1 1 calc R U . . .
C32 C 0.2945(4) 0.0109(4) 0.4844(3) 0.0453(13) Uani 1 1 d . . . . .
H32A H 0.3582 0.0143 0.5017 0.054 Uiso 1 1 calc R U . . .
C33 C 0.2063(4) -0.0757(4) 0.4568(3) 0.0459(13) Uani 1 1 d . . . . .
H33A H 0.2102 -0.1306 0.4558 0.055 Uiso 1 1 calc R U . . .
C34 C 0.1137(4) -0.0783(3) 0.4312(3) 0.0402(12) Uani 1 1 d . . . . .
H34A H 0.0545 -0.1357 0.4129 0.048 Uiso 1 1 calc R U . . .
C35 C 0.1068(4) 0.0028(3) 0.4322(3) 0.0371(12) Uani 1 1 d . . . . .
H35A H 0.0430 -0.0008 0.4148 0.044 Uiso 1 1 calc R U . . .
C36 C 0.1940(4) 0.0901(3) 0.4589(2) 0.0321(11) Uani 1 1 d . . . . .
C37 C 0.2864(4) 0.0918(3) 0.4859(3) 0.0351(11) Uani 1 1 d . . . . .
C38 C 0.1901(4) 0.1817(3) 0.4598(2) 0.0341(11) Uani 1 1 d . . . . .
H38A H 0.2488 0.2201 0.4426 0.041 Uiso 1 1 calc R U . . .
C39 C 0.0949(4) 0.1698(3) 0.4109(2) 0.0318(11) Uani 1 1 d . . . . .
C40 C 0.0149(4) 0.1784(4) 0.4327(3) 0.0491(14) Uani 1 1 d . . . . .
H40A H 0.0177 0.1894 0.4794 0.059 Uiso 1 1 calc R U . . .
C41 C -0.0697(4) 0.1707(4) 0.3853(3) 0.0559(16) Uani 1 1 d . . . . .
H41A H -0.1230 0.1761 0.4006 0.067 Uiso 1 1 calc R U . . .
C42 C -0.0738(5) 0.1552(4) 0.3172(3) 0.0545(16) Uani 1 1 d . . . . .
H42A H -0.1292 0.1517 0.2858 0.065 Uiso 1 1 calc R U . . .
C43 C 0.0022(5) 0.1448(4) 0.2945(3) 0.0511(15) Uani 1 1 d . . . . .
H43A H -0.0021 0.1329 0.2476 0.061 Uiso 1 1 calc R U . . .
C44 C 0.0865(4) 0.1519(3) 0.3407(3) 0.0418(13) Uani 1 1 d . . . . .
H44A H 0.1381 0.1445 0.3244 0.050 Uiso 1 1 calc R U . . .
C45 C 0.2090(4) 0.2377(3) 0.5330(2) 0.0335(11) Uani 1 1 d . . . . .
C46 C 0.2781(4) 0.3328(3) 0.5528(3) 0.0447(13) Uani 1 1 d . . . . .
H46A H 0.3113 0.3622 0.5215 0.054 Uiso 1 1 calc R U . . .
C47 C 0.2979(5) 0.3838(4) 0.6187(3) 0.0575(16) Uani 1 1 d . . . . .
H47A H 0.3448 0.4472 0.6316 0.069 Uiso 1 1 calc R U . . .
C48 C 0.2489(5) 0.3417(4) 0.6651(3) 0.0569(16) Uani 1 1 d . . . . .
H48A H 0.2629 0.3765 0.7095 0.068 Uiso 1 1 calc R U . . .
C49 C 0.1784(5) 0.2476(4) 0.6460(3) 0.0520(15) Uani 1 1 d . . . . .
H49A H 0.1438 0.2192 0.6772 0.062 Uiso 1 1 calc R U . . .
C50 C 0.1596(4) 0.1955(4) 0.5800(3) 0.0403(12) Uani 1 1 d . . . . .
H50A H 0.1135 0.1319 0.5675 0.048 Uiso 1 1 calc R U . . .
C51 C 0.5741(4) 0.3837(3) 0.4272(3) 0.0377(12) Uani 1 1 d . . . . .
H51A H 0.5529 0.3665 0.3778 0.057 Uiso 1 1 calc R U . . .
H51B H 0.5733 0.4409 0.4441 0.057 Uiso 1 1 calc R U . . .
H51C H 0.6429 0.3921 0.4422 0.057 Uiso 1 1 calc R U . . .
C61 C 0.9193(3) 0.2424(3) 0.9314(3) 0.0319(11) Uani 1 1 d . . . . .
C62 C 0.8745(4) 0.1896(3) 0.8600(3) 0.0362(12) Uani 1 1 d . . . . .
C63 C 0.8953(4) 0.2039(4) 0.7976(3) 0.0471(14) Uani 1 1 d . . . . .
H63A H 0.9486 0.2600 0.7951 0.056 Uiso 1 1 calc R U . . .
C64 C 0.8341(5) 0.1320(4) 0.7381(3) 0.0539(15) Uani 1 1 d . . . . .
H64A H 0.8475 0.1416 0.6960 0.065 Uiso 1 1 calc R U . . .
C65 C 0.7558(5) 0.0488(4) 0.7395(3) 0.0592(17) Uani 1 1 d . . . . .
H65A H 0.7180 0.0029 0.6986 0.071 Uiso 1 1 calc R U . . .
C66 C 0.7310(4) 0.0310(4) 0.8017(3) 0.0495(14) Uani 1 1 d . . . . .
C67 C 0.6551(5) -0.0522(4) 0.8124(3) 0.0661(19) Uani 1 1 d . . . . .
H67A H 0.6142 -0.1033 0.7750 0.079 Uiso 1 1 calc R U . . .
C68 C 0.6409(5) -0.0589(4) 0.8756(4) 0.068(2) Uani 1 1 d . . . . .
H68A H 0.5887 -0.1142 0.8800 0.082 Uiso 1 1 calc R U . . .
C69 C 0.7019(4) 0.0146(4) 0.9357(3) 0.0520(15) Uani 1 1 d . . . . .
H69A H 0.6904 0.0082 0.9787 0.062 Uiso 1 1 calc R U . . .
C70 C 0.7780(4) 0.0950(4) 0.9278(3) 0.0429(13) Uani 1 1 d . . . . .
C71 C 0.8595(4) 0.1834(3) 0.9742(3) 0.0330(11) Uani 1 1 d . . . . .
C72 C 0.7914(4) 0.1038(3) 0.8613(3) 0.0402(12) Uani 1 1 d . . . . .
C73 C 0.8412(4) 0.1544(3) 1.0822(3) 0.0375(12) Uani 1 1 d . . . . .
C74 C 0.8588(4) 0.0795(4) 1.0892(3) 0.0483(14) Uani 1 1 d . . . . .
H74A H 0.9069 0.0706 1.0693 0.058 Uiso 1 1 calc R U . . .
C75 C 0.8057(5) 0.0190(4) 1.1254(3) 0.0563(17) Uani 1 1 d . . . . .
H75A H 0.8167 -0.0317 1.1294 0.068 Uiso 1 1 calc R U . . .
C76 C 0.7359(5) 0.0329(4) 1.1559(3) 0.0504(15) Uani 1 1 d . . . . .
H76A H 0.6979 -0.0093 1.1792 0.060 Uiso 1 1 calc R U . . .
C77 C 0.7224(4) 0.1108(3) 1.1516(3) 0.0440(13) Uani 1 1 d . . . . .
H77A H 0.6774 0.1215 1.1739 0.053 Uiso 1 1 calc R U . . .
C78 C 0.7751(4) 0.1726(3) 1.1146(2) 0.0337(11) Uani 1 1 d . . . . .
C79 C 0.7563(4) 0.2555(3) 1.1056(3) 0.0357(11) Uani 1 1 d . . . . .
H79A H 0.8233 0.3062 1.1053 0.043 Uiso 1 1 calc R U . . .
C80 C 0.7256(6) 0.2909(4) 1.1670(3) 0.0566(17) Uani 1 1 d . . . . .
C81 C 0.7967(7) 0.3326(5) 1.2303(3) 0.081(2) Uani 1 1 d . . . . .
H81A H 0.8616 0.3362 1.2345 0.097 Uiso 1 1 calc R U . . .
C82 C 0.7752(12) 0.3690(6) 1.2873(5) 0.134(5) Uani 1 1 d . . . . .
H82A H 0.8232 0.3961 1.3299 0.161 Uiso 1 1 calc R U . . .
C83 C 0.6750(17) 0.3632(8) 1.2775(8) 0.176(9) Uani 1 1 d . . . . .
H83A H 0.6584 0.3902 1.3139 0.211 Uiso 1 1 calc R U . . .
C84 C 0.6076(12) 0.3213(7) 1.2193(8) 0.148(6) Uani 1 1 d . . . . .
H84A H 0.5413 0.3142 1.2158 0.178 Uiso 1 1 calc R U . . .
C85 C 0.6304(7) 0.2860(5) 1.1611(5) 0.088(3) Uani 1 1 d . . . . .
H85A H 0.5814 0.2595 1.1189 0.106 Uiso 1 1 calc R U . . .
C86 C 0.6848(4) 0.2315(3) 1.0355(3) 0.0381(12) Uani 1 1 d . . . . .
C87 C 0.5969(4) 0.1464(4) 1.0077(3) 0.0497(14) Uani 1 1 d . . . . .
H87A H 0.5778 0.1025 1.0338 0.060 Uiso 1 1 calc R U . . .
C88 C 0.5381(5) 0.1255(5) 0.9432(4) 0.0665(19) Uani 1 1 d . . . . .
H88A H 0.4805 0.0669 0.9254 0.080 Uiso 1 1 calc R U . . .
C89 C 0.5617(5) 0.1882(5) 0.9040(4) 0.074(2) Uani 1 1 d . . . . .
H89A H 0.5205 0.1734 0.8599 0.089 Uiso 1 1 calc R U . . .
C90 C 0.6486(5) 0.2751(5) 0.9310(4) 0.072(2) Uani 1 1 d . . . . .
H90A H 0.6656 0.3192 0.9050 0.086 Uiso 1 1 calc R U . . .
C91 C 0.7085(5) 0.2957(4) 0.9951(3) 0.0501(14) Uani 1 1 d . . . . .
H91A H 0.7667 0.3540 1.0125 0.060 Uiso 1 1 calc R U . . .
C92 C 1.1567(4) 0.3642(3) 0.9224(3) 0.0393(12) Uani 1 1 d . . . . .
C93 C 1.2176(4) 0.4140(4) 0.8825(3) 0.0505(15) Uani 1 1 d . . . . .
H93A H 1.2773 0.4099 0.8798 0.061 Uiso 1 1 calc R U . . .
C94 C 1.1921(5) 0.4700(4) 0.8465(3) 0.0586(16) Uani 1 1 d . . . . .
H94A H 1.2337 0.5013 0.8194 0.070 Uiso 1 1 calc R U . . .
C95 C 1.1061(5) 0.4787(4) 0.8512(3) 0.0526(15) Uani 1 1 d . . . . .
H95A H 1.0895 0.5170 0.8281 0.063 Uiso 1 1 calc R U . . .
C96 C 1.0436(4) 0.4300(4) 0.8906(3) 0.0471(14) Uani 1 1 d . . . . .
H96A H 0.9851 0.4359 0.8942 0.057 Uiso 1 1 calc R U . . .
C97 C 1.0680(4) 0.3733(3) 0.9243(3) 0.0389(12) Uani 1 1 d . . . . .
C98 C 1.1764(4) 0.2980(3) 0.9578(3) 0.0420(13) Uani 1 1 d . . . . .
H98A H 1.1520 0.3017 0.9996 0.050 Uiso 1 1 calc R U . . .
C99 C 1.1084(4) 0.1976(4) 0.9155(3) 0.0449(14) Uani 1 1 d . . . . .
C100 C 1.0477(4) 0.1293(4) 0.9450(3) 0.0495(15) Uani 1 1 d . . . . .
H10A H 1.0532 0.1435 0.9920 0.059 Uiso 1 1 calc R U . . .
C101 C 0.9789(4) 0.0400(4) 0.9050(4) 0.0623(19) Uani 1 1 d . . . . .
H10B H 0.9372 -0.0049 0.9251 0.075 Uiso 1 1 calc R U . . .
C102 C 0.9724(5) 0.0181(4) 0.8370(4) 0.0636(19) Uani 1 1 d . . . . .
H10C H 0.9258 -0.0419 0.8106 0.076 Uiso 1 1 calc R U . . .
C103 C 1.0333(5) 0.0831(4) 0.8066(4) 0.0594(17) Uani 1 1 d . . . . .
H10D H 1.0289 0.0672 0.7599 0.071 Uiso 1 1 calc R U . . .
C104 C 1.1017(5) 0.1727(4) 0.8458(3) 0.0523(15) Uani 1 1 d . . . . .
H10E H 1.1435 0.2167 0.8253 0.063 Uiso 1 1 calc R U . . .
C105 C 1.2913(4) 0.3251(4) 0.9830(3) 0.0467(14) Uani 1 1 d . . . . .
C106 C 1.3286(5) 0.2624(4) 0.9712(4) 0.0619(18) Uani 1 1 d . . . . .
H10F H 1.2845 0.2025 0.9437 0.074 Uiso 1 1 calc R U . . .
C107 C 1.4310(6) 0.2876(5) 1.0000(5) 0.083(2) Uani 1 1 d . . . . .
H10G H 1.4547 0.2445 0.9910 0.100 Uiso 1 1 calc R U . . .
C108 C 1.4977(5) 0.3746(5) 1.0412(4) 0.077(2) Uani 1 1 d . . . . .
H10H H 1.5666 0.3913 1.0599 0.093 Uiso 1 1 calc R U . . .
C109 C 1.4606(5) 0.4369(5) 1.0545(4) 0.078(2) Uani 1 1 d . . . . .
H10I H 1.5040 0.4959 1.0837 0.094 Uiso 1 1 calc R U . . .
C110 C 1.3597(5) 0.4121(5) 1.0248(4) 0.0678(19) Uani 1 1 d . . . . .
H11A H 1.3366 0.4558 1.0332 0.081 Uiso 1 1 calc R U . . .
Cl3 Cl 1.0507(3) 0.3749(3) 1.18217(15) 0.1547(13) 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 C51 2.062(4) . ?
Pd1 N2 2.059(4) . ?
Pd1 N1 2.169(4) . ?
Pd1 Cl1 2.2873(16) . ?
Pd2 N3 2.117(4) . ?
Pd2 N4 2.120(4) . ?
Pd2 Cl3 2.164(3) . ?
Pd2 Cl2 2.207(2) . ?
N1 C1 1.276(6) . ?
N1 C37 1.439(6) . ?
N2 C11 1.275(6) . ?
N2 C13 1.449(6) . ?
N3 C61 1.286(6) . ?
N3 C97 1.443(7) . ?
N4 C71 1.302(6) . ?
N4 C73 1.428(7) . ?
C1 C11 1.512(7) . ?
C1 C2 1.462(7) . ?
C2 C3 1.371(7) . ?
C2 C12 1.427(7) . ?
C3 C4 1.417(8) . ?
C4 C5 1.377(8) . ?
C5 C6 1.409(8) . ?
C6 C7 1.417(8) . ?
C6 C12 1.400(7) . ?
C7 C8 1.396(8) . ?
C8 C9 1.382(8) . ?
C9 C10 1.379(7) . ?
C10 C12 1.413(7) . ?
C10 C11 1.463(7) . ?
C13 C14 1.384(7) . ?
C13 C18 1.378(7) . ?
C14 C15 1.391(7) . ?
C14 C19 1.522(7) . ?
C15 C16 1.390(7) . ?
C16 C17 1.377(8) . ?
C17 C18 1.360(7) . ?
C19 C20 1.531(8) . ?
C19 C26 1.519(8) . ?
C20 C21 1.355(11) . ?
C20 C25 1.373(11) . ?
C21 C22 1.375(11) . ?
C22 C23 1.376(17) . ?
C23 C24 1.351(17) . ?
C24 C25 1.416(11) . ?
C26 C31 1.390(8) . ?
C26 C27 1.394(9) . ?
C27 C28 1.384(10) . ?
C28 C29 1.386(11) . ?
C29 C30 1.361(11) . ?
C30 C31 1.371(10) . ?
C32 C33 1.396(7) . ?
C32 C37 1.385(7) . ?
C33 C34 1.371(7) . ?
C34 C35 1.381(7) . ?
C35 C36 1.394(7) . ?
C36 C37 1.382(7) . ?
C36 C38 1.532(7) . ?
C38 C39 1.509(7) . ?
C38 C45 1.540(6) . ?
C39 C40 1.391(7) . ?
C39 C44 1.385(7) . ?
C40 C41 1.400(8) . ?
C41 C42 1.357(9) . ?
C42 C43 1.355(8) . ?
C43 C44 1.388(8) . ?
C45 C46 1.391(7) . ?
C45 C50 1.381(7) . ?
C46 C47 1.380(8) . ?
C47 C48 1.368(9) . ?
C48 C49 1.383(9) . ?
C49 C50 1.392(7) . ?
C61 C71 1.492(7) . ?
C61 C62 1.453(7) . ?
C62 C63 1.382(7) . ?
C62 C72 1.417(7) . ?
C63 C64 1.401(8) . ?
C64 C65 1.361(9) . ?
C65 C66 1.409(8) . ?
C66 C72 1.407(7) . ?
C66 C67 1.416(8) . ?
C67 C68 1.347(9) . ?
C68 C69 1.420(8) . ?
C69 C70 1.364(8) . ?
C70 C72 1.417(8) . ?
C70 C71 1.466(7) . ?
C73 C78 1.379(7) . ?
C73 C74 1.391(7) . ?
C74 C75 1.367(9) . ?
C75 C76 1.374(9) . ?
C76 C77 1.394(8) . ?
C77 C78 1.389(7) . ?
C78 C79 1.538(7) . ?
C79 C80 1.520(7) . ?
C79 C86 1.512(7) . ?
C80 C81 1.380(10) . ?
C80 C85 1.368(10) . ?
C81 C82 1.372(10) . ?
C82 C83 1.43(2) . ?
C83 C84 1.28(2) . ?
C84 C85 1.397(12) . ?
C86 C87 1.381(8) . ?
C86 C91 1.393(7) . ?
C87 C88 1.354(9) . ?
C88 C89 1.356(9) . ?
C89 C90 1.389(10) . ?
C90 C91 1.354(9) . ?
C92 C93 1.389(8) . ?
C92 C97 1.399(7) . ?
C92 C98 1.495(7) . ?
C93 C94 1.394(8) . ?
C94 C95 1.366(8) . ?
C95 C96 1.386(8) . ?
C96 C97 1.371(7) . ?
C98 C99 1.523(7) . ?
C98 C105 1.536(7) . ?
C99 C104 1.389(8) . ?
C99 C100 1.385(8) . ?
C100 C101 1.386(8) . ?
C101 C102 1.351(10) . ?
C102 C103 1.368(9) . ?
C103 C104 1.383(8) . ?
C105 C106 1.380(8) . ?
C105 C110 1.373(8) . ?
C106 C107 1.385(9) . ?
C107 C108 1.364(10) . ?
C108 C109 1.377(9) . ?
C109 C110 1.371(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
C51 Pd1 N2 94.58(18) . . ?
C51 Pd1 N1 173.66(18) . . ?
N2 Pd1 N1 79.10(16) . . ?
C51 Pd1 Cl1 88.04(15) . . ?
N2 Pd1 Cl1 176.16(12) . . ?
N1 Pd1 Cl1 98.24(12) . . ?
N3 Pd2 N4 79.25(16) . . ?
N3 Pd2 Cl3 179.51(14) . . ?
N4 Pd2 Cl3 100.72(15) . . ?
N3 Pd2 Cl2 98.85(14) . . ?
N4 Pd2 Cl2 177.88(13) . . ?
Cl3 Pd2 Cl2 81.19(14) . . ?
C1 N1 C37 119.5(4) . . ?
C1 N1 Pd1 111.2(3) . . ?
C37 N1 Pd1 129.2(3) . . ?
C11 N2 C13 119.5(4) . . ?
C11 N2 Pd1 114.1(3) . . ?
C13 N2 Pd1 126.3(3) . . ?
C61 N3 C97 119.4(4) . . ?
C61 N3 Pd2 112.9(4) . . ?
C97 N3 Pd2 127.3(3) . . ?
C71 N4 C73 118.4(4) . . ?
C71 N4 Pd2 112.0(3) . . ?
C73 N4 Pd2 129.4(3) . . ?
N1 C1 C11 117.1(4) . . ?
N1 C1 C2 134.6(5) . . ?
C11 C1 C2 108.1(4) . . ?
C3 C2 C12 119.2(5) . . ?
C3 C2 C1 135.7(5) . . ?
C12 C2 C1 105.0(4) . . ?
C2 C3 C4 118.7(5) . . ?
C5 C4 C3 121.7(5) . . ?
C4 C5 C6 121.0(5) . . ?
C7 C6 C5 126.9(5) . . ?
C7 C6 C12 116.4(5) . . ?
C5 C6 C12 116.7(5) . . ?
C8 C7 C6 119.5(5) . . ?
C7 C8 C9 122.9(5) . . ?
C10 C9 C8 119.1(5) . . ?
C12 C10 C9 118.5(5) . . ?
C12 C10 C11 106.4(4) . . ?
C9 C10 C11 135.1(5) . . ?
N2 C11 C1 118.0(5) . . ?
N2 C11 C10 135.5(5) . . ?
C1 C11 C10 106.5(4) . . ?
C10 C12 C2 114.0(5) . . ?
C10 C12 C6 123.5(5) . . ?
C2 C12 C6 122.5(5) . . ?
C14 C13 C18 122.0(4) . . ?
C14 C13 N2 118.4(4) . . ?
C18 C13 N2 119.5(4) . . ?
C13 C14 C15 117.3(5) . . ?
C13 C14 C19 120.5(4) . . ?
C15 C14 C19 122.2(5) . . ?
C16 C15 C14 120.5(5) . . ?
C17 C16 C15 120.5(5) . . ?
C16 C17 C18 119.5(5) . . ?
C13 C18 C17 120.2(5) . . ?
C20 C19 C26 114.0(5) . . ?
C20 C19 C14 113.2(4) . . ?
C26 C19 C14 111.4(4) . . ?
C21 C20 C25 118.0(7) . . ?
C21 C20 C19 119.6(7) . . ?
C25 C20 C19 122.5(7) . . ?
C20 C21 C22 122.5(10) . . ?
C23 C22 C21 119.6(11) . . ?
C22 C23 C24 119.8(9) . . ?
C23 C24 C25 119.7(11) . . ?
C20 C25 C24 120.5(10) . . ?
C31 C26 C27 118.2(6) . . ?
C31 C26 C19 120.4(6) . . ?
C27 C26 C19 121.5(5) . . ?
C26 C27 C28 121.4(6) . . ?
C29 C28 C27 119.0(8) . . ?
C30 C29 C28 119.6(8) . . ?
C31 C30 C29 121.9(7) . . ?
C30 C31 C26 119.8(7) . . ?
C33 C32 C37 119.5(5) . . ?
C32 C33 C34 118.9(5) . . ?
C35 C34 C33 121.2(5) . . ?
C34 C35 C36 121.0(5) . . ?
C37 C36 C35 117.2(4) . . ?
C37 C36 C38 120.1(4) . . ?
C35 C36 C38 122.7(4) . . ?
C36 C37 N1 119.1(4) . . ?
C36 C37 C32 122.2(4) . . ?
N1 C37 C32 118.7(5) . . ?
C39 C38 C36 113.5(4) . . ?
C39 C38 C45 112.6(4) . . ?
C36 C38 C45 112.8(4) . . ?
C40 C39 C44 117.5(5) . . ?
C40 C39 C38 123.1(4) . . ?
C44 C39 C38 119.4(4) . . ?
C39 C40 C41 120.8(5) . . ?
C42 C41 C40 119.9(6) . . ?
C43 C42 C41 120.3(5) . . ?
C42 C43 C44 120.6(6) . . ?
C43 C44 C39 120.9(5) . . ?
C46 C45 C50 118.9(5) . . ?
C46 C45 C38 119.5(4) . . ?
C50 C45 C38 121.6(4) . . ?
C47 C46 C45 120.4(5) . . ?
C48 C47 C46 120.5(6) . . ?
C47 C48 C49 120.0(6) . . ?
C48 C49 C50 119.7(6) . . ?
C45 C50 C49 120.5(5) . . ?
N3 C61 C71 117.7(4) . . ?
N3 C61 C62 134.3(5) . . ?
C71 C61 C62 107.7(4) . . ?
C63 C62 C61 135.8(5) . . ?
C63 C62 C72 119.0(5) . . ?
C61 C62 C72 105.2(4) . . ?
C62 C63 C64 118.3(6) . . ?
C65 C64 C63 122.7(6) . . ?
C64 C65 C66 121.1(5) . . ?
C72 C66 C65 116.2(5) . . ?
C72 C66 C67 115.6(5) . . ?
C65 C66 C67 128.2(5) . . ?
C68 C67 C66 121.3(5) . . ?
C67 C68 C69 123.0(6) . . ?
C70 C69 C68 117.4(6) . . ?
C69 C70 C72 120.0(5) . . ?
C69 C70 C71 135.6(5) . . ?
C72 C70 C71 104.4(5) . . ?
N4 C71 C70 133.6(5) . . ?
N4 C71 C61 118.1(4) . . ?
C70 C71 C61 108.0(4) . . ?
C66 C72 C70 122.6(5) . . ?
C66 C72 C62 122.6(5) . . ?
C70 C72 C62 114.7(4) . . ?
C78 C73 C74 121.1(5) . . ?
C78 C73 N4 119.2(4) . . ?
C74 C73 N4 119.6(5) . . ?
C73 C74 C75 120.2(6) . . ?
C76 C75 C74 120.0(5) . . ?
C75 C76 C77 119.6(5) . . ?
C76 C77 C78 121.2(5) . . ?
C73 C78 C77 117.8(5) . . ?
C73 C78 C79 120.1(4) . . ?
C77 C78 C79 122.0(5) . . ?
C78 C79 C80 111.2(4) . . ?
C78 C79 C86 109.9(4) . . ?
C80 C79 C86 116.4(5) . . ?
C81 C80 C85 118.5(6) . . ?
C81 C80 C79 119.5(6) . . ?
C85 C80 C79 122.0(7) . . ?
C80 C81 C82 122.5(10) . . ?
C81 C82 C83 116.3(12) . . ?
C84 C83 C82 121.2(10) . . ?
C83 C84 C85 122.2(14) . . ?
C84 C85 C80 119.2(11) . . ?
C87 C86 C91 117.1(5) . . ?
C87 C86 C79 123.1(5) . . ?
C91 C86 C79 119.8(5) . . ?
C88 C87 C86 121.3(6) . . ?
C89 C88 C87 121.3(6) . . ?
C88 C89 C90 118.8(7) . . ?
C91 C90 C89 120.1(6) . . ?
C90 C91 C86 121.4(6) . . ?
C93 C92 C97 116.0(5) . . ?
C93 C92 C98 124.2(5) . . ?
C97 C92 C98 119.6(5) . . ?
C94 C93 C92 122.3(5) . . ?
C93 C94 C95 119.8(6) . . ?
C96 C95 C94 119.5(6) . . ?
C97 C96 C95 120.1(5) . . ?
C96 C97 C92 122.3(5) . . ?
C96 C97 N3 119.6(5) . . ?
C92 C97 N3 118.2(5) . . ?
C92 C98 C99 110.9(5) . . ?
C92 C98 C105 114.6(4) . . ?
C99 C98 C105 114.3(4) . . ?
C104 C99 C100 118.0(5) . . ?
C104 C99 C98 121.2(5) . . ?
C100 C99 C98 120.7(5) . . ?
C101 C100 C99 120.6(6) . . ?
C102 C101 C100 120.1(6) . . ?
C101 C102 C103 120.8(6) . . ?
C102 C103 C104 119.6(7) . . ?
C99 C104 C103 120.8(6) . . ?
C106 C105 C110 117.0(6) . . ?
C106 C105 C98 122.8(5) . . ?
C110 C105 C98 119.9(5) . . ?
C105 C106 C107 120.8(6) . . ?
C106 C107 C108 121.2(6) . . ?
C109 C108 C107 118.4(6) . . ?
C108 C109 C110 120.0(7) . . ?
C105 C110 C109 122.6(6) . . ?

_refine_diff_density_max         1.468
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.117



####################################################################### 
# 
# 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_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1903420'
loop_
_audit_author_name
_audit_author_address
'Yixin Zhang'
;Changchun Institute of Applied Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-03-15 deposited with the CCDC.	2019-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H37 Br2 N2 Ni'
_chemical_formula_weight         884.34

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   10.8539(6)
_cell_length_b                   25.0242(15)
_cell_length_c                   15.6817(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.3000(10)
_cell_angle_gamma                90
_cell_volume                     4190.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    3426
_cell_measurement_theta_min      2.2675
_cell_measurement_theta_max      21.1413

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             1796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.406
_shelx_estimated_absorpt_T_min   0.532
_shelx_estimated_absorpt_T_max   0.645
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      185(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21430
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.551
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7357
_reflns_number_gt                5005
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0566P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7357
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_restrained_S_all      0.911
_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
Ni1 Ni 0.01344(4) 0.60940(2) 0.28354(3) 0.03232(14) Uani 1 1 d . . . . .
Br1 Br 0.11838(3) 0.54979(2) 0.38646(3) 0.04303(13) Uani 1 1 d . . . . .
Br2 Br 0.06626(4) 0.64568(2) 0.15905(3) 0.05508(15) Uani 1 1 d . . . . .
N1 N -0.0618(3) 0.67109(11) 0.33948(17) 0.0289(7) Uani 1 1 d . . . . .
N2 N -0.1626(2) 0.58131(11) 0.26609(18) 0.0276(7) Uani 1 1 d . . . . .
C1 C -0.1796(3) 0.66432(14) 0.3372(2) 0.0302(8) Uani 1 1 d . . . . .
C2 C -0.2809(3) 0.69478(15) 0.3642(2) 0.0350(9) Uani 1 1 d . . . . .
C3 C -0.2924(4) 0.74538(16) 0.3965(2) 0.0432(10) Uani 1 1 d . . . . .
H3A H -0.2257 0.7692 0.4037 0.052 Uiso 1 1 calc R U . . .
C4 C -0.4091(4) 0.76007(18) 0.4186(3) 0.0508(11) Uani 1 1 d . . . . .
H4A H -0.4179 0.7939 0.4414 0.061 Uiso 1 1 calc R U . . .
C5 C -0.5086(4) 0.7259(2) 0.4074(3) 0.0566(12) Uani 1 1 d . . . . .
H5A H -0.5828 0.7368 0.4238 0.068 Uiso 1 1 calc R U . . .
C6 C -0.5022(4) 0.67473(18) 0.3717(2) 0.0439(10) Uani 1 1 d . . . . .
C7 C -0.5985(4) 0.6367(2) 0.3527(3) 0.0555(12) Uani 1 1 d . . . . .
H7A H -0.6776 0.6445 0.3644 0.067 Uiso 1 1 calc R U . . .
C8 C -0.5770(4) 0.5885(2) 0.3174(3) 0.0553(12) Uani 1 1 d . . . . .
H8A H -0.6427 0.5642 0.3061 0.066 Uiso 1 1 calc R U . . .
C9 C -0.4603(3) 0.57390(17) 0.2975(3) 0.0447(10) Uani 1 1 d . . . . .
H9A H -0.4482 0.5407 0.2735 0.054 Uiso 1 1 calc R U . . .
C10 C -0.3644(3) 0.61064(15) 0.3148(2) 0.0356(9) Uani 1 1 d . . . . .
C11 C -0.2338(3) 0.61187(14) 0.3012(2) 0.0294(8) Uani 1 1 d . . . . .
C12 C -0.3855(3) 0.66065(16) 0.3514(2) 0.0366(9) Uani 1 1 d . . . . .
C13 C -0.2045(3) 0.53027(14) 0.2293(2) 0.0297(8) Uani 1 1 d . . . . .
C14 C -0.1982(3) 0.48661(15) 0.2846(3) 0.0420(10) Uani 1 1 d . . . . .
H14A H -0.1689 0.4908 0.3436 0.050 Uiso 1 1 calc R U . . .
C15 C -0.2354(4) 0.43705(15) 0.2516(3) 0.0488(11) Uani 1 1 d . . . . .
H15A H -0.2328 0.4078 0.2883 0.059 Uiso 1 1 calc R U . . .
C16 C -0.2763(4) 0.43112(15) 0.1641(3) 0.0459(11) Uani 1 1 d . . . . .
H16A H -0.3018 0.3977 0.1419 0.055 Uiso 1 1 calc R U . . .
C17 C -0.2800(3) 0.47418(15) 0.1087(3) 0.0386(9) Uani 1 1 d . . . . .
H17A H -0.3066 0.4691 0.0495 0.046 Uiso 1 1 calc R U . . .
C18 C -0.2445(3) 0.52548(13) 0.1401(2) 0.0290(8) Uani 1 1 d . . . . .
C19 C -0.2554(3) 0.57469(13) 0.0814(2) 0.0279(8) Uani 1 1 d . . . . .
H19A H -0.1827 0.5972 0.1031 0.033 Uiso 1 1 calc R U . . .
C20 C -0.2485(4) 0.56168(14) -0.0126(2) 0.0369(9) Uani 1 1 d . . . . .
C21 C -0.1320(4) 0.54920(18) -0.0325(3) 0.0610(13) Uani 1 1 d . . . . .
H21A H -0.0990 0.5193 0.0040 0.073 Uiso 1 1 calc R U . . .
H21B H -0.0773 0.5794 -0.0149 0.073 Uiso 1 1 calc R U . . .
C22 C -0.1203(5) 0.5362(2) -0.1176(3) 0.0751(16) Uani 1 1 d . . . . .
H22A H -0.0421 0.5281 -0.1305 0.090 Uiso 1 1 calc R U . . .
C23 C -0.2234(6) 0.5356(2) -0.1814(3) 0.0725(15) Uani 1 1 d . . . . .
H23A H -0.2153 0.5260 -0.2374 0.087 Uiso 1 1 calc R U . . .
C24 C -0.3386(5) 0.54895(19) -0.1642(3) 0.0677(14) Uani 1 1 d . . . . .
H24A H -0.4084 0.5492 -0.2083 0.081 Uiso 1 1 calc R U . . .
C25 C -0.3499(4) 0.56218(16) -0.0791(3) 0.0497(11) Uani 1 1 d . . . . .
H25A H -0.4280 0.5716 -0.0674 0.060 Uiso 1 1 calc R U . . .
C26 C -0.3712(3) 0.60695(14) 0.0928(2) 0.0302(8) Uani 1 1 d . . . . .
C27 C -0.4882(3) 0.58300(16) 0.0868(2) 0.0402(10) Uani 1 1 d . . . . .
H27A H -0.4974 0.5467 0.0747 0.048 Uiso 1 1 calc R U . . .
C28 C -0.5904(4) 0.61281(18) 0.0988(3) 0.0477(11) Uani 1 1 d . . . . .
H28A H -0.6685 0.5966 0.0935 0.057 Uiso 1 1 calc R U . . .
C29 C -0.5781(4) 0.66637(18) 0.1187(3) 0.0519(12) Uani 1 1 d . . . . .
H29A H -0.6470 0.6862 0.1278 0.062 Uiso 1 1 calc R U . . .
C30 C -0.4628(4) 0.69011(17) 0.1249(3) 0.0485(11) Uani 1 1 d . . . . .
H30A H -0.4538 0.7263 0.1382 0.058 Uiso 1 1 calc R U . . .
C31 C -0.3599(4) 0.66073(14) 0.1115(2) 0.0367(9) Uani 1 1 d . . . . .
H31A H -0.2826 0.6774 0.1152 0.044 Uiso 1 1 calc R U . . .
C32 C -0.0245(4) 0.76460(15) 0.3123(2) 0.0439(10) Uani 1 1 d . . . . .
H32A H -0.0722 0.7603 0.2573 0.053 Uiso 1 1 calc R U . . .
C33 C 0.0271(4) 0.81407(16) 0.3382(3) 0.0528(12) Uani 1 1 d . . . . .
H33A H 0.0141 0.8431 0.3007 0.063 Uiso 1 1 calc R U . . .
C34 C 0.0966(4) 0.81959(16) 0.4187(3) 0.0525(12) Uani 1 1 d . . . . .
H34A H 0.1294 0.8529 0.4370 0.063 Uiso 1 1 calc R U . . .
C35 C 0.1191(4) 0.77624(15) 0.4737(3) 0.0451(10) Uani 1 1 d . . . . .
H35A H 0.1695 0.7806 0.5278 0.054 Uiso 1 1 calc R U . . .
C36 C 0.0686(3) 0.72632(14) 0.4505(2) 0.0306(8) Uani 1 1 d . . . . .
C37 C -0.0047(3) 0.72174(14) 0.3687(2) 0.0332(9) Uani 1 1 d . . . . .
C38 C 0.0867(3) 0.67821(14) 0.5115(2) 0.0312(8) Uani 1 1 d . . . . .
H38A H 0.1003 0.6473 0.4759 0.037 Uiso 1 1 calc R U . . .
C39 C -0.0295(3) 0.66556(14) 0.5499(2) 0.0303(8) Uani 1 1 d . . . . .
C40 C -0.0556(4) 0.61315(15) 0.5667(3) 0.0490(11) Uani 1 1 d . . . . .
H40A H -0.0056 0.5861 0.5507 0.059 Uiso 1 1 calc R U . . .
C41 C -0.1542(4) 0.60019(18) 0.6068(4) 0.0708(15) Uani 1 1 d . . . . .
H41A H -0.1705 0.5646 0.6176 0.085 Uiso 1 1 calc R U . . .
C42 C -0.2288(4) 0.63976(18) 0.6309(3) 0.0627(13) Uani 1 1 d . . . . .
H42A H -0.2937 0.6310 0.6598 0.075 Uiso 1 1 calc R U . . .
C43 C -0.2075(4) 0.69188(17) 0.6123(3) 0.0471(11) Uani 1 1 d . . . . .
H43A H -0.2605 0.7185 0.6259 0.057 Uiso 1 1 calc R U . . .
C44 C -0.1070(3) 0.70505(14) 0.5734(2) 0.0358(9) Uani 1 1 d . . . . .
H44A H -0.0910 0.7407 0.5628 0.043 Uiso 1 1 calc R U . . .
C45 C 0.2017(3) 0.68211(13) 0.5825(2) 0.0315(9) Uani 1 1 d . . . . .
C46 C 0.1997(3) 0.70860(15) 0.6599(2) 0.0411(10) Uani 1 1 d . . . . .
H46A H 0.1264 0.7251 0.6691 0.049 Uiso 1 1 calc R U . . .
C47 C 0.3059(4) 0.71076(17) 0.7237(3) 0.0521(11) Uani 1 1 d . . . . .
H47A H 0.3029 0.7282 0.7757 0.062 Uiso 1 1 calc R U . . .
C48 C 0.4148(4) 0.68751(18) 0.7110(3) 0.0592(13) Uani 1 1 d . . . . .
H48A H 0.4862 0.6894 0.7537 0.071 Uiso 1 1 calc R U . . .
C49 C 0.4180(4) 0.66153(19) 0.6351(3) 0.0611(13) Uani 1 1 d . . . . .
H49A H 0.4920 0.6456 0.6261 0.073 Uiso 1 1 calc R U . . .
C50 C 0.3123(4) 0.65858(16) 0.5714(3) 0.0455(10) Uani 1 1 d . . . . .
H50A H 0.3160 0.6404 0.5202 0.055 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
Ni1 N2 2.009(3) . ?
Ni1 N1 2.019(3) . ?
Ni1 Br2 2.3161(7) . ?
Ni1 Br1 2.3387(6) . ?
N1 C1 1.284(4) . ?
N1 C37 1.449(4) . ?
N2 C11 1.280(4) . ?
N2 C13 1.441(4) . ?
C1 C2 1.461(5) . ?
C1 C11 1.506(5) . ?
C2 C3 1.378(5) . ?
C2 C12 1.407(5) . ?
C3 C4 1.420(5) . ?
C4 C5 1.364(6) . ?
C5 C6 1.405(6) . ?
C6 C12 1.405(5) . ?
C6 C7 1.405(6) . ?
C7 C8 1.364(6) . ?
C8 C9 1.407(5) . ?
C9 C10 1.379(5) . ?
C10 C12 1.413(5) . ?
C10 C11 1.470(5) . ?
C13 C14 1.388(5) . ?
C13 C18 1.395(5) . ?
C14 C15 1.376(5) . ?
C15 C16 1.372(6) . ?
C16 C17 1.380(5) . ?
C17 C18 1.404(5) . ?
C18 C19 1.529(5) . ?
C19 C26 1.531(5) . ?
C19 C20 1.525(5) . ?
C20 C21 1.390(5) . ?
C20 C25 1.374(5) . ?
C21 C22 1.401(6) . ?
C22 C23 1.361(7) . ?
C23 C24 1.367(7) . ?
C24 C25 1.401(6) . ?
C26 C31 1.378(5) . ?
C26 C27 1.392(5) . ?
C27 C28 1.378(5) . ?
C28 C29 1.377(6) . ?
C29 C30 1.373(6) . ?
C30 C31 1.384(5) . ?
C32 C37 1.382(5) . ?
C32 C33 1.389(5) . ?
C33 C34 1.357(6) . ?
C34 C35 1.380(5) . ?
C35 C36 1.387(5) . ?
C36 C37 1.388(5) . ?
C36 C38 1.529(5) . ?
C38 C39 1.525(5) . ?
C38 C45 1.520(5) . ?
C39 C40 1.377(5) . ?
C39 C44 1.389(5) . ?
C40 C41 1.374(5) . ?
C41 C42 1.374(6) . ?
C42 C43 1.365(5) . ?
C43 C44 1.382(5) . ?
C45 C50 1.375(5) . ?
C45 C46 1.388(5) . ?
C46 C47 1.386(5) . ?
C47 C48 1.364(6) . ?
C48 C49 1.362(6) . ?
C49 C50 1.382(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
N2 Ni1 N1 82.99(11) . . ?
N2 Ni1 Br2 113.28(8) . . ?
N1 Ni1 Br2 104.29(8) . . ?
N2 Ni1 Br1 101.83(8) . . ?
N1 Ni1 Br1 111.88(8) . . ?
Br2 Ni1 Br1 131.94(3) . . ?
C1 N1 C37 119.5(3) . . ?
C1 N1 Ni1 111.4(2) . . ?
C37 N1 Ni1 128.5(2) . . ?
C11 N2 C13 122.1(3) . . ?
C11 N2 Ni1 111.4(2) . . ?
C13 N2 Ni1 126.1(2) . . ?
N1 C1 C2 136.0(3) . . ?
N1 C1 C11 116.5(3) . . ?
C2 C1 C11 107.4(3) . . ?
C3 C2 C12 119.1(4) . . ?
C3 C2 C1 135.1(4) . . ?
C12 C2 C1 105.8(3) . . ?
C2 C3 C4 118.1(4) . . ?
C5 C4 C3 121.8(4) . . ?
C6 C5 C4 121.9(4) . . ?
C5 C6 C12 115.5(4) . . ?
C5 C6 C7 127.9(4) . . ?
C12 C6 C7 116.6(4) . . ?
C8 C7 C6 120.7(4) . . ?
C9 C8 C7 123.1(4) . . ?
C8 C9 C10 117.4(4) . . ?
C9 C10 C12 119.9(3) . . ?
C9 C10 C11 134.3(4) . . ?
C12 C10 C11 105.7(3) . . ?
N2 C11 C10 136.2(3) . . ?
N2 C11 C1 117.2(3) . . ?
C10 C11 C1 106.6(3) . . ?
C6 C12 C2 123.6(4) . . ?
C6 C12 C10 122.2(4) . . ?
C2 C12 C10 114.2(3) . . ?
C14 C13 C18 122.0(3) . . ?
C14 C13 N2 118.1(3) . . ?
C18 C13 N2 119.8(3) . . ?
C15 C14 C13 119.8(4) . . ?
C16 C15 C14 119.6(4) . . ?
C15 C16 C17 120.9(4) . . ?
C18 C17 C16 121.2(4) . . ?
C17 C18 C13 116.5(3) . . ?
C17 C18 C19 122.6(3) . . ?
C13 C18 C19 120.7(3) . . ?
C26 C19 C20 114.1(3) . . ?
C26 C19 C18 109.4(3) . . ?
C20 C19 C18 113.4(3) . . ?
C21 C20 C25 118.0(4) . . ?
C21 C20 C19 117.9(4) . . ?
C25 C20 C19 124.1(3) . . ?
C20 C21 C22 120.4(5) . . ?
C23 C22 C21 120.0(5) . . ?
C22 C23 C24 120.9(5) . . ?
C23 C24 C25 118.9(5) . . ?
C20 C25 C24 121.7(4) . . ?
C31 C26 C27 118.7(3) . . ?
C31 C26 C19 119.7(3) . . ?
C27 C26 C19 121.6(3) . . ?
C28 C27 C26 120.3(4) . . ?
C29 C28 C27 120.7(4) . . ?
C28 C29 C30 119.2(4) . . ?
C29 C30 C31 120.6(4) . . ?
C26 C31 C30 120.5(4) . . ?
C37 C32 C33 119.8(4) . . ?
C34 C33 C32 119.4(4) . . ?
C35 C34 C33 120.5(4) . . ?
C34 C35 C36 121.7(4) . . ?
C37 C36 C35 116.9(3) . . ?
C37 C36 C38 120.1(3) . . ?
C35 C36 C38 123.0(3) . . ?
C36 C37 C32 121.6(3) . . ?
C36 C37 N1 120.4(3) . . ?
C32 C37 N1 117.9(3) . . ?
C39 C38 C45 110.7(3) . . ?
C39 C38 C36 112.8(3) . . ?
C45 C38 C36 113.9(3) . . ?
C40 C39 C44 118.2(3) . . ?
C40 C39 C38 119.1(3) . . ?
C44 C39 C38 122.7(3) . . ?
C39 C40 C41 121.1(4) . . ?
C42 C41 C40 120.1(4) . . ?
C41 C42 C43 120.0(4) . . ?
C44 C43 C42 120.0(4) . . ?
C43 C44 C39 120.7(4) . . ?
C50 C45 C46 117.7(3) . . ?
C50 C45 C38 120.1(3) . . ?
C46 C45 C38 122.2(3) . . ?
C45 C46 C47 120.7(4) . . ?
C48 C47 C46 120.6(4) . . ?
C49 C48 C47 119.3(4) . . ?
C48 C49 C50 120.7(4) . . ?
C45 C50 C49 121.1(4) . . ?

_refine_diff_density_max         0.479
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.073



####################################################################### 
# 
# 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_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1903466'
loop_
_audit_author_name
_audit_author_address
'Yixin Zhang'
;Changchun Institute of Applied Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-03-15 deposited with the CCDC.	2019-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H63 Cl N2 O12 Pd'
_chemical_formula_weight         1085.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-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                   22.260
_cell_length_b                   22.2598(5)
_cell_length_c                   25.7392(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12753.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    6088
_cell_measurement_theta_min      2.1935
_cell_measurement_theta_max      18.8992

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             4528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.385
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      185(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85137
_diffrn_reflns_av_unetI/netI     0.1291
_diffrn_reflns_av_R_equivalents  0.1254
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.516
_diffrn_reflns_theta_max         26.403
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             12764
_reflns_number_gt                6045
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0917P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12764
_refine_ls_number_parameters     664
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1894
_refine_ls_wR_factor_gt          0.1572
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.976
_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 0.33220(2) 0.44815(2) 0.18642(2) 0.03601(15) Uani 1 1 d . . . . .
Cl1 Cl 0.38298(9) 0.53394(7) 0.16653(7) 0.0696(5) Uani 1 1 d . . . . .
O1 O 0.35795(18) 0.18279(16) 0.13640(14) 0.0472(10) Uani 1 1 d . . . . .
O2 O 0.25625(19) 0.16703(16) 0.09118(14) 0.0486(10) Uani 1 1 d . . . . .
O3 O 0.0087(2) 0.30654(18) 0.32084(16) 0.0631(13) Uani 1 1 d . . . . .
O4 O 0.04608(18) 0.21986(16) 0.26073(14) 0.0525(11) Uani 1 1 d . . . . .
O5 O 0.0554(2) 0.42762(19) -0.02622(15) 0.0614(12) Uani 1 1 d . . . . .
O6 O 0.1680(2) 0.4528(2) -0.01431(18) 0.0914(18) Uani 1 1 d . . . . .
O7 O 0.25610(19) 0.67269(17) 0.31909(19) 0.0695(14) Uani 1 1 d D U . . .
O8 O 0.36044(19) 0.68778(16) 0.36071(16) 0.0575(11) Uani 1 1 d . . . . .
O9 O 0.3726(2) 0.2974(2) 0.45504(17) 0.0733(14) Uani 1 1 d . . . . .
O10 O 0.4074(2) 0.26896(17) 0.36286(17) 0.0623(12) Uani 1 1 d . . . . .
O11 O 0.66724(19) 0.55713(19) 0.29252(18) 0.0624(12) Uani 1 1 d . . . . .
O12 O 0.5976(2) 0.5630(2) 0.21190(18) 0.0690(13) Uani 1 1 d . . . . .
N1 N 0.3095(2) 0.46960(18) 0.26399(17) 0.0363(11) Uani 1 1 d . . . . .
N2 N 0.28972(19) 0.37229(17) 0.21195(17) 0.0336(11) Uani 1 1 d . . . . .
C1 C 0.2519(3) 0.4355(2) 0.3409(2) 0.0538(17) Uani 1 1 d . . . . .
H1A H 0.2090 0.4314 0.3382 0.081 Uiso 1 1 calc R U . . .
H1B H 0.2615 0.4742 0.3549 0.081 Uiso 1 1 calc R U . . .
H1C H 0.2674 0.4047 0.3633 0.081 Uiso 1 1 calc R U . . .
C2 C 0.2794(2) 0.4292(2) 0.2880(2) 0.0342(13) Uani 1 1 d . . . . .
C3 C 0.2716(2) 0.3719(2) 0.2593(2) 0.0350(13) Uani 1 1 d . . . . .
C4 C 0.2465(3) 0.3184(2) 0.2874(2) 0.0494(16) Uani 1 1 d . . . . .
H4A H 0.2072 0.3279 0.3005 0.074 Uiso 1 1 calc R U . . .
H4B H 0.2724 0.3080 0.3158 0.074 Uiso 1 1 calc R U . . .
H4C H 0.2437 0.2850 0.2639 0.074 Uiso 1 1 calc R U . . .
C5 C 0.3236(3) 0.5257(2) 0.2904(2) 0.0358(13) Uani 1 1 d . . . . .
C6 C 0.2811(3) 0.5714(2) 0.2913(2) 0.0468(16) Uani 1 1 d . . . . .
H6A H 0.2438 0.5659 0.2759 0.056 Uiso 1 1 calc R U . . .
C7 C 0.2948(3) 0.6246(2) 0.3150(2) 0.0469(16) Uani 1 1 d . . . . .
C8 C 0.3514(3) 0.6323(2) 0.3382(2) 0.0426(15) Uani 1 1 d . . . . .
C9 C 0.3936(3) 0.5874(2) 0.3345(2) 0.0411(14) Uani 1 1 d . . . . .
H9A H 0.4318 0.5936 0.3481 0.049 Uiso 1 1 calc R U . . .
C10 C 0.3803(3) 0.5330(2) 0.31077(19) 0.0362(13) Uani 1 1 d . . . . .
C11 C 0.4250(2) 0.4814(2) 0.3078(2) 0.0359(13) Uani 1 1 d . . . . .
H11A H 0.4178 0.4618 0.2743 0.043 Uiso 1 1 calc R U . . .
C12 C 0.4107(2) 0.4341(2) 0.3490(2) 0.0383(14) Uani 1 1 d . . . . .
C13 C 0.3912(3) 0.4490(3) 0.3980(2) 0.0477(15) Uani 1 1 d . . . . .
H13A H 0.3872 0.4893 0.4070 0.057 Uiso 1 1 calc R U . . .
C14 C 0.3774(3) 0.4048(3) 0.4346(2) 0.0542(17) Uani 1 1 d . . . . .
H14A H 0.3641 0.4156 0.4675 0.065 Uiso 1 1 calc R U . . .
C15 C 0.3835(3) 0.3457(3) 0.4219(2) 0.0484(16) Uani 1 1 d . . . . .
C16 C 0.4039(3) 0.3291(2) 0.3725(2) 0.0428(15) Uani 1 1 d . . . . .
C17 C 0.4174(2) 0.3736(2) 0.3365(2) 0.0411(14) Uani 1 1 d . . . . .
H17A H 0.4312 0.3628 0.3037 0.049 Uiso 1 1 calc R U . . .
C18 C 0.4902(2) 0.5010(2) 0.3068(2) 0.0351(13) Uani 1 1 d . . . . .
C19 C 0.5271(3) 0.4986(2) 0.3494(2) 0.0420(15) Uani 1 1 d . . . . .
H19A H 0.5122 0.4841 0.3807 0.050 Uiso 1 1 calc R U . . .
C20 C 0.5868(3) 0.5176(2) 0.3463(2) 0.0448(16) Uani 1 1 d . . . . .
H20A H 0.6112 0.5155 0.3755 0.054 Uiso 1 1 calc R U . . .
C21 C 0.6099(3) 0.5395(2) 0.3001(2) 0.0396(15) Uani 1 1 d . . . . .
C22 C 0.5721(3) 0.5420(2) 0.2574(2) 0.0477(16) Uani 1 1 d . . . . .
C23 C 0.5129(3) 0.5231(2) 0.2609(2) 0.0406(15) Uani 1 1 d . . . . .
H23A H 0.4882 0.5253 0.2318 0.049 Uiso 1 1 calc R U . . .
C24 C 0.1999(6) 0.6666(6) 0.2916(11) 0.088(6) Uani 0.75(3) 1 d D U P A 1
H24A H 0.1761 0.7021 0.2967 0.132 Uiso 0.75(3) 1 calc R U P A 1
H24B H 0.2077 0.6614 0.2552 0.132 Uiso 0.75(3) 1 calc R U P A 1
H24C H 0.1785 0.6323 0.3045 0.132 Uiso 0.75(3) 1 calc R U P A 1
C24' C 0.1928(10) 0.661(2) 0.330(3) 0.092(12) Uani 0.25(3) 1 d D U P A 2
H24D H 0.1711 0.6978 0.3314 0.139 Uiso 0.25(3) 1 calc R U P A 2
H24E H 0.1765 0.6363 0.3022 0.139 Uiso 0.25(3) 1 calc R U P A 2
H24F H 0.1890 0.6396 0.3620 0.139 Uiso 0.25(3) 1 calc R U P A 2
C25 C 0.4161(3) 0.6960(3) 0.3880(2) 0.0615(19) Uani 1 1 d . . . . .
H25A H 0.4177 0.7359 0.4019 0.092 Uiso 1 1 calc R U . . .
H25B H 0.4490 0.6900 0.3644 0.092 Uiso 1 1 calc R U . . .
H25C H 0.4187 0.6674 0.4158 0.092 Uiso 1 1 calc R U . . .
C26 C 0.3510(4) 0.3131(4) 0.5065(3) 0.099(3) Uani 1 1 d . . . . .
H26A H 0.3464 0.2773 0.5269 0.149 Uiso 1 1 calc R U . . .
H26B H 0.3129 0.3330 0.5035 0.149 Uiso 1 1 calc R U . . .
H26C H 0.3793 0.3394 0.5230 0.149 Uiso 1 1 calc R U . . .
C27 C 0.4373(3) 0.2514(3) 0.3172(3) 0.071(2) Uani 1 1 d . . . . .
H27A H 0.4408 0.2084 0.3164 0.106 Uiso 1 1 calc R U . . .
H27B H 0.4766 0.2690 0.3165 0.106 Uiso 1 1 calc R U . . .
H27C H 0.4148 0.2648 0.2875 0.106 Uiso 1 1 calc R U . . .
C28 C 0.7069(3) 0.5532(3) 0.3359(3) 0.068(2) Uani 1 1 d . . . . .
H28A H 0.7471 0.5621 0.3248 0.102 Uiso 1 1 calc R U . . .
H28B H 0.7055 0.5134 0.3500 0.102 Uiso 1 1 calc R U . . .
H28C H 0.6948 0.5816 0.3619 0.102 Uiso 1 1 calc R U . . .
C29 C 0.5621(4) 0.5620(3) 0.1662(3) 0.075(2) Uani 1 1 d . . . . .
H29A H 0.5822 0.5839 0.1392 0.113 Uiso 1 1 calc R U . . .
H29B H 0.5239 0.5803 0.1731 0.113 Uiso 1 1 calc R U . . .
H29C H 0.5561 0.5212 0.1553 0.113 Uiso 1 1 calc R U . . .
C30 C 0.2795(3) 0.3196(2) 0.1792(2) 0.0349(13) Uani 1 1 d . . . . .
C31 C 0.3255(3) 0.2767(2) 0.1743(2) 0.0395(14) Uani 1 1 d . . . . .
H31A H 0.3620 0.2824 0.1912 0.047 Uiso 1 1 calc R U . . .
C32 C 0.3163(3) 0.2270(2) 0.1447(2) 0.0387(14) Uani 1 1 d . . . . .
C33 C 0.2621(3) 0.2192(2) 0.1193(2) 0.0387(14) Uani 1 1 d . . . . .
C34 C 0.2182(3) 0.2622(2) 0.1225(2) 0.0389(14) Uani 1 1 d . . . . .
H34A H 0.1828 0.2574 0.1038 0.047 Uiso 1 1 calc R U . . .
C35 C 0.2257(3) 0.3135(2) 0.15394(19) 0.0320(13) Uani 1 1 d . . . . .
C36 C 0.1760(2) 0.3606(2) 0.1598(2) 0.0377(14) Uani 1 1 d . . . . .
H36A H 0.1963 0.3982 0.1691 0.045 Uiso 1 1 calc R U . . .
C37 C 0.1348(2) 0.3454(2) 0.2058(2) 0.0333(13) Uani 1 1 d . . . . .
C38 C 0.1164(3) 0.3898(2) 0.2383(2) 0.0452(15) Uani 1 1 d . . . . .
H38A H 0.1318 0.4283 0.2342 0.054 Uiso 1 1 calc R U . . .
C39 C 0.0742(3) 0.3783(3) 0.2781(2) 0.0504(17) Uani 1 1 d . . . . .
H39A H 0.0622 0.4091 0.3003 0.061 Uiso 1 1 calc R U . . .
C40 C 0.0512(3) 0.3217(2) 0.2838(2) 0.0460(16) Uani 1 1 d . . . . .
C41 C 0.0708(3) 0.2758(2) 0.2518(2) 0.0396(14) Uani 1 1 d . . . . .
C42 C 0.1120(3) 0.2878(2) 0.2133(2) 0.0351(13) Uani 1 1 d . . . . .
H42A H 0.1250 0.2568 0.1919 0.042 Uiso 1 1 calc R U . . .
C43 C 0.1416(3) 0.3735(2) 0.1100(2) 0.0340(13) Uani 1 1 d . . . . .
C44 C 0.1716(3) 0.4038(3) 0.0709(2) 0.0517(16) Uani 1 1 d . . . . .
H44A H 0.2122 0.4125 0.0749 0.062 Uiso 1 1 calc R U . . .
C45 C 0.1425(3) 0.4216(3) 0.0256(2) 0.0539(17) Uani 1 1 d . . . . .
C46 C 0.0820(3) 0.4076(3) 0.0196(2) 0.0431(15) Uani 1 1 d . . . . .
C47 C 0.0517(3) 0.3782(2) 0.0577(2) 0.0461(15) Uani 1 1 d . . . . .
H47A H 0.0110 0.3699 0.0538 0.055 Uiso 1 1 calc R U . . .
C48 C 0.0825(3) 0.3603(2) 0.1031(2) 0.0405(15) Uani 1 1 d . . . . .
H48A H 0.0620 0.3391 0.1287 0.049 Uiso 1 1 calc R U . . .
C49 C 0.4128(3) 0.1874(3) 0.1635(3) 0.0634(19) Uani 1 1 d . . . . .
H49A H 0.4377 0.1535 0.1553 0.095 Uiso 1 1 calc R U . . .
H49B H 0.4051 0.1882 0.2002 0.095 Uiso 1 1 calc R U . . .
H49C H 0.4330 0.2237 0.1534 0.095 Uiso 1 1 calc R U . . .
C50 C 0.1978(3) 0.1498(3) 0.0758(3) 0.068(2) Uani 1 1 d . . . . .
H50A H 0.1989 0.1097 0.0621 0.102 Uiso 1 1 calc R U . . .
H50B H 0.1835 0.1769 0.0496 0.102 Uiso 1 1 calc R U . . .
H50C H 0.1715 0.1512 0.1053 0.102 Uiso 1 1 calc R U . . .
C51 C -0.0067(3) 0.4153(4) -0.0332(3) 0.089(3) Uani 1 1 d . . . . .
H51A H -0.0182 0.4252 -0.0681 0.133 Uiso 1 1 calc R U . . .
H51B H -0.0298 0.4389 -0.0092 0.133 Uiso 1 1 calc R U . . .
H51C H -0.0141 0.3734 -0.0270 0.133 Uiso 1 1 calc R U . . .
C52 C 0.2297(4) 0.4689(5) -0.0089(3) 0.134(4) Uani 1 1 d . . . . .
H52A H 0.2390 0.5011 -0.0323 0.201 Uiso 1 1 calc R U . . .
H52B H 0.2545 0.4348 -0.0168 0.201 Uiso 1 1 calc R U . . .
H52C H 0.2372 0.4815 0.0262 0.201 Uiso 1 1 calc R U . . .
C53 C -0.0141(4) 0.3538(3) 0.3536(3) 0.092(3) Uani 1 1 d . . . . .
H53A H -0.0424 0.3373 0.3779 0.137 Uiso 1 1 calc R U . . .
H53B H -0.0337 0.3835 0.3326 0.137 Uiso 1 1 calc R U . . .
H53C H 0.0186 0.3720 0.3722 0.137 Uiso 1 1 calc R U . . .
C54 C 0.0675(3) 0.1714(2) 0.2293(2) 0.0633(19) Uani 1 1 d . . . . .
H54A H 0.0474 0.1349 0.2392 0.095 Uiso 1 1 calc R U . . .
H54B H 0.1100 0.1668 0.2343 0.095 Uiso 1 1 calc R U . . .
H54C H 0.0595 0.1799 0.1934 0.095 Uiso 1 1 calc R U . . .
C55 C 0.34351(18) 0.41984(17) 0.10676(15) 0.0111(9) Uani 1 1 d . U . . .
H55A H 0.3839 0.4280 0.0958 0.017 Uiso 1 1 calc R U . . .
H55B H 0.3159 0.4414 0.0850 0.017 Uiso 1 1 calc R U . . .
H55C H 0.3357 0.3775 0.1041 0.017 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 N2 2.044(4) . ?
Pd1 N1 2.114(4) . ?
Pd1 C55 2.160(4) . ?
Pd1 Cl1 2.2774(16) . ?
O1 C32 1.368(6) . ?
O1 C49 1.410(7) . ?
O2 C33 1.375(6) . ?
O2 C50 1.412(7) . ?
O3 C53 1.440(7) . ?
O3 C40 1.385(7) . ?
O4 C41 1.380(6) . ?
O4 C54 1.430(6) . ?
O5 C46 1.393(6) . ?
O5 C51 1.420(7) . ?
O6 C45 1.365(7) . ?
O6 C52 1.426(8) . ?
O7 C7 1.379(6) . ?
O7 C24 1.444(10) . ?
O7 C24' 1.461(19) . ?
O8 C8 1.379(6) . ?
O8 C25 1.435(7) . ?
O9 C15 1.394(7) . ?
O9 C26 1.451(8) . ?
O10 C16 1.365(6) . ?
O10 C27 1.405(7) . ?
O11 C21 1.349(7) . ?
O11 C28 1.425(8) . ?
O12 C29 1.418(8) . ?
O12 C22 1.383(7) . ?
N1 C2 1.280(6) . ?
N1 C5 1.455(6) . ?
N2 C3 1.283(6) . ?
N2 C30 1.462(6) . ?
C1 C2 1.498(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.485(7) . ?
C3 C4 1.504(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.389(7) . ?
C5 C10 1.376(7) . ?
C6 C7 1.366(7) . ?
C6 H6A 0.9300 . ?
C7 C8 1.404(8) . ?
C8 C9 1.375(7) . ?
C9 C10 1.389(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.523(7) . ?
C11 C18 1.515(7) . ?
C11 C12 1.527(7) . ?
C11 H11A 0.9800 . ?
C12 C17 1.392(7) . ?
C12 C13 1.375(7) . ?
C13 C14 1.398(7) . ?
C13 H13A 0.9300 . ?
C14 C15 1.362(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.399(8) . ?
C16 C17 1.390(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.371(7) . ?
C18 C23 1.376(7) . ?
C19 C20 1.396(7) . ?
C19 H19A 0.9300 . ?
C20 C21 1.383(8) . ?
C20 H20A 0.9300 . ?
C21 C22 1.386(8) . ?
C22 C23 1.387(7) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C35 1.368(7) . ?
C30 C31 1.406(7) . ?
C31 C32 1.359(7) . ?
C31 H31A 0.9300 . ?
C32 C33 1.385(7) . ?
C33 C34 1.371(7) . ?
C34 C35 1.409(7) . ?
C34 H34A 0.9300 . ?
C35 C36 1.532(7) . ?
C36 C37 1.537(7) . ?
C36 C43 1.521(7) . ?
C36 H36A 0.9800 . ?
C37 C38 1.356(7) . ?
C37 C42 1.391(7) . ?
C38 C39 1.414(7) . ?
C38 H38A 0.9300 . ?
C39 C40 1.369(8) . ?
C39 H39A 0.9300 . ?
C40 C41 1.385(7) . ?
C41 C42 1.376(7) . ?
C42 H42A 0.9300 . ?
C43 C48 1.361(7) . ?
C43 C44 1.383(7) . ?
C44 C45 1.391(8) . ?
C44 H44A 0.9300 . ?
C45 C46 1.391(8) . ?
C46 C47 1.357(7) . ?
C47 C48 1.414(7) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 N1 76.84(16) . . ?
N2 Pd1 C55 96.78(16) . . ?
N1 Pd1 C55 172.00(16) . . ?
N2 Pd1 Cl1 174.09(13) . . ?
N1 Pd1 Cl1 98.15(12) . . ?
C55 Pd1 Cl1 88.47(11) . . ?
C32 O1 C49 117.1(4) . . ?
C33 O2 C50 117.7(5) . . ?
C53 O3 C40 117.8(5) . . ?
C41 O4 C54 116.9(4) . . ?
C46 O5 C51 117.3(5) . . ?
C45 O6 C52 117.1(5) . . ?
C7 O7 C24 115.6(6) . . ?
C7 O7 C24' 118.3(18) . . ?
C8 O8 C25 116.4(4) . . ?
C15 O9 C26 115.4(5) . . ?
C16 O10 C27 116.9(5) . . ?
C21 O11 C28 117.0(5) . . ?
C29 O12 C22 118.0(5) . . ?
C2 N1 C5 119.3(4) . . ?
C2 N1 Pd1 115.1(3) . . ?
C5 N1 Pd1 125.6(3) . . ?
C3 N2 C30 119.5(4) . . ?
C3 N2 Pd1 117.1(3) . . ?
C30 N2 Pd1 123.4(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 115.0(5) . . ?
N1 C2 C1 126.0(5) . . ?
C3 C2 C1 118.9(5) . . ?
N2 C3 C2 115.5(5) . . ?
N2 C3 C4 125.4(5) . . ?
C2 C3 C4 119.0(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 122.0(5) . . ?
C6 C5 N1 119.3(5) . . ?
C10 C5 N1 118.5(5) . . ?
C5 C6 C7 119.4(5) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C8 C7 O7 115.6(5) . . ?
C8 C7 C6 119.7(5) . . ?
O7 C7 C6 124.6(5) . . ?
C7 C8 O8 114.8(5) . . ?
C7 C8 C9 119.6(5) . . ?
O8 C8 C9 125.5(5) . . ?
C10 C9 C8 121.2(5) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C5 C10 C9 117.8(5) . . ?
C5 C10 C11 119.4(4) . . ?
C9 C10 C11 122.7(5) . . ?
C10 C11 C18 114.2(4) . . ?
C10 C11 C12 110.4(4) . . ?
C18 C11 C12 114.2(4) . . ?
C10 C11 H11A 105.7 . . ?
C18 C11 H11A 105.7 . . ?
C12 C11 H11A 105.7 . . ?
C17 C12 C13 118.6(5) . . ?
C17 C12 C11 118.9(5) . . ?
C13 C12 C11 122.4(5) . . ?
C12 C13 C14 121.2(6) . . ?
C12 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C15 C14 C13 119.8(6) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
O9 C15 C16 114.1(6) . . ?
O9 C15 C14 125.5(6) . . ?
C16 C15 C14 120.3(6) . . ?
C15 C16 O10 116.3(5) . . ?
C15 C16 C17 119.3(5) . . ?
O10 C16 C17 124.4(5) . . ?
C12 C17 C16 120.8(5) . . ?
C12 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C19 C18 C23 118.7(5) . . ?
C19 C18 C11 123.3(5) . . ?
C23 C18 C11 118.0(5) . . ?
C18 C19 C20 120.8(5) . . ?
C18 C19 H19A 119.6 . . ?
C20 C19 H19A 119.6 . . ?
C21 C20 C19 120.7(6) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C22 C21 O11 116.6(5) . . ?
C22 C21 C20 118.0(6) . . ?
O11 C21 C20 125.4(5) . . ?
C21 C22 O12 115.9(6) . . ?
C21 C22 C23 120.9(6) . . ?
O12 C22 C23 123.2(6) . . ?
C18 C23 C22 120.9(6) . . ?
C18 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
O7 C24 H24A 109.5 . . ?
O7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O7 C24' H24D 109.5 . . ?
O7 C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
O7 C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
O8 C25 H25A 109.5 . . ?
O8 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O8 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O9 C26 H26A 109.5 . . ?
O9 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O9 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O10 C27 H27A 109.5 . . ?
O10 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O10 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O11 C28 H28A 109.5 . . ?
O11 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O11 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O12 C29 H29A 109.5 . . ?
O12 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O12 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 N2 119.3(5) . . ?
C35 C30 C31 121.8(5) . . ?
N2 C30 C31 118.9(5) . . ?
C32 C31 C30 119.6(5) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
O1 C32 C31 124.9(5) . . ?
O1 C32 C33 115.2(5) . . ?
C31 C32 C33 119.8(5) . . ?
C34 C33 O2 123.7(5) . . ?
C34 C33 C32 120.4(5) . . ?
O2 C33 C32 115.9(5) . . ?
C33 C34 C35 121.0(5) . . ?
C33 C34 H34A 119.5 . . ?
C35 C34 H34A 119.5 . . ?
C34 C35 C30 117.2(5) . . ?
C34 C35 C36 121.6(5) . . ?
C30 C35 C36 121.2(5) . . ?
C37 C36 C43 113.0(4) . . ?
C37 C36 C35 110.9(4) . . ?
C43 C36 C35 114.2(4) . . ?
C37 C36 H36A 106.0 . . ?
C43 C36 H36A 106.0 . . ?
C35 C36 H36A 106.0 . . ?
C38 C37 C42 118.4(5) . . ?
C38 C37 C36 119.6(5) . . ?
C42 C37 C36 121.8(5) . . ?
C37 C38 C39 121.1(5) . . ?
C37 C38 H38A 119.5 . . ?
C39 C38 H38A 119.5 . . ?
C38 C39 C40 119.5(5) . . ?
C38 C39 H39A 120.3 . . ?
C40 C39 H39A 120.3 . . ?
C41 C40 C39 119.9(6) . . ?
C41 C40 O3 116.5(5) . . ?
C39 C40 O3 123.6(5) . . ?
C40 C41 C42 119.6(5) . . ?
C40 C41 O4 116.1(5) . . ?
C42 C41 O4 124.3(5) . . ?
C41 C42 C37 121.5(5) . . ?
C41 C42 H42A 119.3 . . ?
C37 C42 H42A 119.3 . . ?
C48 C43 C44 118.6(5) . . ?
C48 C43 C36 123.7(5) . . ?
C44 C43 C36 117.6(5) . . ?
C45 C44 C43 121.5(6) . . ?
C45 C44 H44A 119.2 . . ?
C43 C44 H44A 119.2 . . ?
O6 C45 C44 125.5(6) . . ?
O6 C45 C46 115.8(6) . . ?
C44 C45 C46 118.7(5) . . ?
O5 C46 C47 123.7(6) . . ?
O5 C46 C45 115.7(5) . . ?
C47 C46 C45 120.6(5) . . ?
C48 C47 C46 119.5(6) . . ?
C48 C47 H47A 120.2 . . ?
C46 C47 H47A 120.2 . . ?
C43 C48 C47 121.0(5) . . ?
C43 C48 H48A 119.5 . . ?
C47 C48 H48A 119.5 . . ?
O1 C49 H49A 109.5 . . ?
O1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O2 C50 H50A 109.5 . . ?
O2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O5 C51 H51A 109.5 . . ?
O5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O6 C52 H52A 109.5 . . ?
O6 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O6 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O3 C53 H53A 109.5 . . ?
O3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O4 C54 H54A 109.5 . . ?
O4 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O4 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Pd1 C55 H55A 109.5 . . ?
Pd1 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Pd1 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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
C5 N1 C2 C3 -175.4(4) . . . . ?
Pd1 N1 C2 C3 6.4(6) . . . . ?
C5 N1 C2 C1 5.5(8) . . . . ?
Pd1 N1 C2 C1 -172.8(4) . . . . ?
C30 N2 C3 C2 -175.1(4) . . . . ?
Pd1 N2 C3 C2 5.0(6) . . . . ?
C30 N2 C3 C4 7.9(8) . . . . ?
Pd1 N2 C3 C4 -172.0(4) . . . . ?
N1 C2 C3 N2 -7.6(7) . . . . ?
C1 C2 C3 N2 171.6(5) . . . . ?
N1 C2 C3 C4 169.6(5) . . . . ?
C1 C2 C3 C4 -11.2(8) . . . . ?
C2 N1 C5 C6 -83.3(7) . . . . ?
Pd1 N1 C5 C6 94.8(6) . . . . ?
C2 N1 C5 C10 100.8(6) . . . . ?
Pd1 N1 C5 C10 -81.1(6) . . . . ?
C10 C5 C6 C7 -2.8(9) . . . . ?
N1 C5 C6 C7 -178.6(5) . . . . ?
C24 O7 C7 C8 175.0(13) . . . . ?
C24' O7 C7 C8 -140(3) . . . . ?
C24 O7 C7 C6 -6.1(15) . . . . ?
C24' O7 C7 C6 39(3) . . . . ?
C5 C6 C7 C8 0.0(9) . . . . ?
C5 C6 C7 O7 -179.0(5) . . . . ?
O7 C7 C8 O8 -1.3(8) . . . . ?
C6 C7 C8 O8 179.6(5) . . . . ?
O7 C7 C8 C9 -177.8(5) . . . . ?
C6 C7 C8 C9 3.2(9) . . . . ?
C25 O8 C8 C7 175.7(5) . . . . ?
C25 O8 C8 C9 -8.1(8) . . . . ?
C7 C8 C9 C10 -3.6(9) . . . . ?
O8 C8 C9 C10 -179.7(5) . . . . ?
C6 C5 C10 C9 2.4(8) . . . . ?
N1 C5 C10 C9 178.2(5) . . . . ?
C6 C5 C10 C11 -179.1(5) . . . . ?
N1 C5 C10 C11 -3.3(7) . . . . ?
C8 C9 C10 C5 0.9(8) . . . . ?
C8 C9 C10 C11 -177.6(5) . . . . ?
C5 C10 C11 C18 152.4(5) . . . . ?
C9 C10 C11 C18 -29.2(7) . . . . ?
C5 C10 C11 C12 -77.3(6) . . . . ?
C9 C10 C11 C12 101.1(6) . . . . ?
C10 C11 C12 C17 141.6(5) . . . . ?
C18 C11 C12 C17 -88.1(6) . . . . ?
C10 C11 C12 C13 -38.2(7) . . . . ?
C18 C11 C12 C13 92.1(6) . . . . ?
C17 C12 C13 C14 -1.0(8) . . . . ?
C11 C12 C13 C14 178.8(5) . . . . ?
C12 C13 C14 C15 0.3(9) . . . . ?
C26 O9 C15 C16 -179.6(6) . . . . ?
C26 O9 C15 C14 2.4(9) . . . . ?
C13 C14 C15 O9 178.4(5) . . . . ?
C13 C14 C15 C16 0.5(9) . . . . ?
O9 C15 C16 O10 3.1(8) . . . . ?
C14 C15 C16 O10 -178.7(5) . . . . ?
O9 C15 C16 C17 -178.6(5) . . . . ?
C14 C15 C16 C17 -0.5(9) . . . . ?
C27 O10 C16 C15 -169.4(6) . . . . ?
C27 O10 C16 C17 12.4(8) . . . . ?
C13 C12 C17 C16 1.0(8) . . . . ?
C11 C12 C17 C16 -178.8(5) . . . . ?
C15 C16 C17 C12 -0.2(8) . . . . ?
O10 C16 C17 C12 177.9(5) . . . . ?
C10 C11 C18 C19 101.9(6) . . . . ?
C12 C11 C18 C19 -26.5(7) . . . . ?
C10 C11 C18 C23 -77.2(6) . . . . ?
C12 C11 C18 C23 154.4(5) . . . . ?
C23 C18 C19 C20 -0.6(8) . . . . ?
C11 C18 C19 C20 -179.7(5) . . . . ?
C18 C19 C20 C21 0.2(8) . . . . ?
C28 O11 C21 C22 -178.4(5) . . . . ?
C28 O11 C21 C20 -0.6(8) . . . . ?
C19 C20 C21 C22 0.1(8) . . . . ?
C19 C20 C21 O11 -177.7(5) . . . . ?
O11 C21 C22 O12 -0.6(7) . . . . ?
C20 C21 C22 O12 -178.7(5) . . . . ?
O11 C21 C22 C23 178.0(5) . . . . ?
C20 C21 C22 C23 -0.1(8) . . . . ?
C29 O12 C22 C21 175.2(5) . . . . ?
C29 O12 C22 C23 -3.4(8) . . . . ?
C19 C18 C23 C22 0.6(7) . . . . ?
C11 C18 C23 C22 179.8(5) . . . . ?
C21 C22 C23 C18 -0.3(8) . . . . ?
O12 C22 C23 C18 178.2(5) . . . . ?
C3 N2 C30 C35 85.1(6) . . . . ?
Pd1 N2 C30 C35 -95.0(5) . . . . ?
C3 N2 C30 C31 -95.5(6) . . . . ?
Pd1 N2 C30 C31 84.4(5) . . . . ?
C35 C30 C31 C32 -1.7(8) . . . . ?
N2 C30 C31 C32 178.9(5) . . . . ?
C49 O1 C32 C31 4.7(8) . . . . ?
C49 O1 C32 C33 -177.1(5) . . . . ?
C30 C31 C32 O1 178.9(5) . . . . ?
C30 C31 C32 C33 0.8(8) . . . . ?
C50 O2 C33 C34 -16.2(7) . . . . ?
C50 O2 C33 C32 164.1(5) . . . . ?
O1 C32 C33 C34 -176.6(5) . . . . ?
C31 C32 C33 C34 1.7(8) . . . . ?
O1 C32 C33 O2 3.1(7) . . . . ?
C31 C32 C33 O2 -178.6(5) . . . . ?
O2 C33 C34 C35 177.0(4) . . . . ?
C32 C33 C34 C35 -3.4(8) . . . . ?
C33 C34 C35 C30 2.4(7) . . . . ?
C33 C34 C35 C36 -177.4(5) . . . . ?
N2 C30 C35 C34 179.5(4) . . . . ?
C31 C30 C35 C34 0.1(7) . . . . ?
N2 C30 C35 C36 -0.6(7) . . . . ?
C31 C30 C35 C36 179.9(5) . . . . ?
C34 C35 C36 C37 90.4(6) . . . . ?
C30 C35 C36 C37 -89.5(6) . . . . ?
C34 C35 C36 C43 -38.8(7) . . . . ?
C30 C35 C36 C43 141.4(5) . . . . ?
C43 C36 C37 C38 -92.6(6) . . . . ?
C35 C36 C37 C38 137.6(5) . . . . ?
C43 C36 C37 C42 82.8(6) . . . . ?
C35 C36 C37 C42 -46.9(7) . . . . ?
C42 C37 C38 C39 -1.3(8) . . . . ?
C36 C37 C38 C39 174.2(5) . . . . ?
C37 C38 C39 C40 -0.5(9) . . . . ?
C38 C39 C40 C41 2.1(9) . . . . ?
C38 C39 C40 O3 -178.4(5) . . . . ?
C53 O3 C40 C41 -178.0(6) . . . . ?
C53 O3 C40 C39 2.6(9) . . . . ?
C39 C40 C41 C42 -2.0(9) . . . . ?
O3 C40 C41 C42 178.6(5) . . . . ?
C39 C40 C41 O4 178.9(5) . . . . ?
O3 C40 C41 O4 -0.5(8) . . . . ?
C54 O4 C41 C40 -177.7(5) . . . . ?
C54 O4 C41 C42 3.3(8) . . . . ?
C40 C41 C42 C37 0.1(8) . . . . ?
O4 C41 C42 C37 179.2(5) . . . . ?
C38 C37 C42 C41 1.5(8) . . . . ?
C36 C37 C42 C41 -174.0(5) . . . . ?
C37 C36 C43 C48 -14.0(7) . . . . ?
C35 C36 C43 C48 114.1(6) . . . . ?
C37 C36 C43 C44 162.0(5) . . . . ?
C35 C36 C43 C44 -70.0(6) . . . . ?
C48 C43 C44 C45 1.2(9) . . . . ?
C36 C43 C44 C45 -175.0(5) . . . . ?
C52 O6 C45 C44 -0.6(11) . . . . ?
C52 O6 C45 C46 178.9(7) . . . . ?
C43 C44 C45 O6 178.4(6) . . . . ?
C43 C44 C45 C46 -1.1(9) . . . . ?
C51 O5 C46 C47 -1.1(8) . . . . ?
C51 O5 C46 C45 -178.6(6) . . . . ?
O6 C45 C46 O5 -0.5(8) . . . . ?
C44 C45 C46 O5 179.0(5) . . . . ?
O6 C45 C46 C47 -178.1(6) . . . . ?
C44 C45 C46 C47 1.4(9) . . . . ?
O5 C46 C47 C48 -179.2(5) . . . . ?
C45 C46 C47 C48 -1.8(9) . . . . ?
C44 C43 C48 C47 -1.5(8) . . . . ?
C36 C43 C48 C47 174.4(5) . . . . ?
C46 C47 C48 C43 1.9(8) . . . . ?

_refine_diff_density_max         1.055
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.086



