# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_210720e_sq
_database_code_depnum_ccdc_archive 'CCDC 2280677'
loop_
_audit_author_name
_audit_author_address
weizhao
;Qufu Normal University 
China
;
_audit_update_record             
;
2023-07-11 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H61 Cl N2 Pd'
_chemical_formula_weight         771.80

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.8764(13)
_cell_length_b                   17.0627(18)
_cell_length_c                   19.043(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.432(2)
_cell_angle_gamma                90
_cell_volume                     4812.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6056
_cell_measurement_theta_min      2.409
_cell_measurement_theta_max      26.211

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.320
_exptl_absorpt_coefficient_mu    0.468
_shelx_estimated_absorpt_T_min   0.824
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8240
_exptl_absorpt_correction_T_max  0.8646
_exptl_absorpt_process_details   sadabs
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23326
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.047
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_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             8471
_reflns_number_gt                5603
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0480P)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         8471
_refine_ls_number_parameters     458
_refine_ls_number_restraints     486
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.143
_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 0.20110(2) 0.19124(2) 0.84461(2) 0.03837(11) Uani 1 1 d . . . . .
Cl1 Cl 0.08316(7) 0.11033(6) 0.81218(5) 0.0577(3) Uani 1 1 d . . . . .
N1 N 0.30473(18) 0.26497(15) 0.87926(14) 0.0338(7) Uani 1 1 d . . . . .
N2 N 0.20419(18) 0.17373(15) 0.95830(14) 0.0342(7) Uani 1 1 d . . . . .
C1 C 0.3168(2) 0.2705(2) 0.94681(19) 0.0359(8) Uani 1 1 d . . . . .
C2 C 0.2618(2) 0.2198(2) 0.99052(17) 0.0332(8) Uani 1 1 d . . . . .
C3 C 0.2946(2) 0.2319(2) 1.06442(18) 0.0354(8) Uani 1 1 d . . . . .
C4 C 0.3625(2) 0.2934(2) 1.06242(19) 0.0391(9) Uani 1 1 d . . . . .
C5 C 0.3804(2) 0.3150(2) 0.99473(19) 0.0420(9) Uani 1 1 d . . . . .
C6 C 0.4489(3) 0.3684(2) 0.9853(2) 0.0562(12) Uani 1 1 d . . . . .
H6 H 0.461765 0.383790 0.940455 0.067 Uiso 1 1 calc R U . . .
C7 C 0.4968(3) 0.3973(2) 1.0447(2) 0.0632(13) Uani 1 1 d . . . . .
H7 H 0.543629 0.432415 1.039839 0.076 Uiso 1 1 calc R U . . .
C8 C 0.4771(3) 0.3757(2) 1.1123(2) 0.0568(12) Uani 1 1 d . . . . .
H8 H 0.511689 0.396350 1.151195 0.068 Uiso 1 1 calc R U . . .
C9 C 0.4076(2) 0.3244(2) 1.1230(2) 0.0425(9) Uani 1 1 d . . . . .
C10 C 0.3774(2) 0.3001(2) 1.19359(19) 0.0443(10) Uani 1 1 d . . . . .
H10 H 0.431996 0.299047 1.226727 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3388(3) 0.2153(2) 1.19162(19) 0.0453(10) Uani 1 1 d . . . . .
H11 H 0.297176 0.213435 1.228513 0.054 Uiso 1 1 calc R U . . .
C12 C 0.2831(2) 0.1948(2) 1.1243(2) 0.0421(9) Uani 1 1 d . . . . .
H12 H 0.239743 0.155547 1.124492 0.050 Uiso 1 1 calc R U . . .
C13 C 0.3119(3) 0.3616(3) 1.2239(2) 0.0585(12) Uani 1 1 d . . . . .
C14 C 0.2194(3) 0.3640(3) 1.1825(3) 0.0844(16) Uani 1 1 d . . . . .
H14A H 0.191462 0.313454 1.184107 0.127 Uiso 1 1 calc R U . . .
H14B H 0.225958 0.377810 1.134387 0.127 Uiso 1 1 calc R U . . .
H14C H 0.182495 0.402379 1.202936 0.127 Uiso 1 1 calc R U . . .
C15 C 0.3537(3) 0.4437(3) 1.2232(3) 0.0770(14) Uani 1 1 d . . . . .
H15A H 0.320626 0.478637 1.250763 0.116 Uiso 1 1 calc R U . . .
H15B H 0.351014 0.462504 1.175489 0.116 Uiso 1 1 calc R U . . .
H15C H 0.415469 0.441428 1.242768 0.116 Uiso 1 1 calc R U . . .
C16 C 0.3010(4) 0.3416(3) 1.3007(3) 0.0917(17) Uani 1 1 d . . . . .
H16A H 0.267681 0.382457 1.321244 0.138 Uiso 1 1 calc R U . . .
H16B H 0.359494 0.336768 1.326354 0.138 Uiso 1 1 calc R U . . .
H16C H 0.269003 0.292925 1.302890 0.138 Uiso 1 1 calc R U . . .
C17 C 0.4097(3) 0.1492(2) 1.2106(2) 0.0587(12) Uani 1 1 d . . . . .
C18 C 0.4552(4) 0.1643(3) 1.2854(2) 0.0868(17) Uani 1 1 d . . . . .
H18A H 0.409704 0.171680 1.317310 0.130 Uiso 1 1 calc R U . . .
H18B H 0.492004 0.210547 1.285085 0.130 Uiso 1 1 calc R U . . .
H18C H 0.492275 0.120264 1.300370 0.130 Uiso 1 1 calc R U . . .
C19 C 0.4825(3) 0.1474(3) 1.1587(2) 0.0733(14) Uani 1 1 d . . . . .
H19A H 0.521081 0.102925 1.168671 0.110 Uiso 1 1 calc R U . . .
H19B H 0.517683 0.194591 1.163507 0.110 Uiso 1 1 calc R U . . .
H19C H 0.454184 0.143605 1.111362 0.110 Uiso 1 1 calc R U . . .
C20 C 0.3625(3) 0.0692(3) 1.2110(3) 0.0877(16) Uani 1 1 d . . . . .
H20A H 0.342393 0.054328 1.163492 0.132 Uiso 1 1 calc R U . . .
H20B H 0.311555 0.072691 1.238225 0.132 Uiso 1 1 calc R U . . .
H20C H 0.404085 0.030707 1.231515 0.132 Uiso 1 1 calc R U . . .
C21 C 0.3657(3) 0.3058(2) 0.8376(2) 0.0492(9) Uani 1 1 d . U . . .
C22 C 0.4416(3) 0.2658(3) 0.8206(2) 0.0622(11) Uani 1 1 d . U . . .
C23 C 0.5039(3) 0.3063(3) 0.7841(3) 0.0759(12) Uani 1 1 d . U . . .
H23 H 0.556667 0.281565 0.773522 0.091 Uiso 1 1 calc R U . . .
C24 C 0.4879(4) 0.3814(3) 0.7639(2) 0.0766(12) Uani 1 1 d . U . . .
H24 H 0.530257 0.407741 0.739728 0.092 Uiso 1 1 calc R U . . .
C25 C 0.4123(3) 0.4187(3) 0.7780(2) 0.0695(12) Uani 1 1 d . U . . .
H25 H 0.402697 0.469957 0.762436 0.083 Uiso 1 1 calc R U . . .
C26 C 0.3468(3) 0.3819(2) 0.8160(2) 0.0567(10) Uani 1 1 d . U . . .
C27 C 0.4564(4) 0.1801(3) 0.8406(3) 0.0849(14) Uani 1 1 d . U . . .
H27 H 0.401556 0.161443 0.859867 0.102 Uiso 1 1 calc R U . . .
C28 C 0.5316(5) 0.1700(4) 0.8954(4) 0.144(2) Uani 1 1 d . U . . .
H28A H 0.586403 0.188316 0.878216 0.217 Uiso 1 1 calc R U . . .
H28B H 0.537659 0.115465 0.907462 0.217 Uiso 1 1 calc R U . . .
H28C H 0.519809 0.199450 0.936500 0.217 Uiso 1 1 calc R U . . .
C29 C 0.4704(4) 0.1300(4) 0.7765(4) 0.136(2) Uani 1 1 d . U . . .
H29A H 0.528680 0.140998 0.761023 0.204 Uiso 1 1 calc R U . . .
H29B H 0.424382 0.141769 0.739261 0.204 Uiso 1 1 calc R U . . .
H29C H 0.467100 0.075616 0.788896 0.204 Uiso 1 1 calc R U . . .
C30 C 0.2620(3) 0.4229(3) 0.8320(2) 0.0724(12) Uani 1 1 d . U . . .
H30 H 0.225035 0.385522 0.855745 0.087 Uiso 1 1 calc R U . . .
C31 C 0.2069(4) 0.4516(4) 0.7665(3) 0.135(2) Uani 1 1 d . U . . .
H31A H 0.240665 0.490332 0.743574 0.203 Uiso 1 1 calc R U . . .
H31B H 0.151672 0.474248 0.779177 0.203 Uiso 1 1 calc R U . . .
H31C H 0.193404 0.408316 0.735000 0.203 Uiso 1 1 calc R U . . .
C32 C 0.2785(4) 0.4926(4) 0.8791(4) 0.137(2) Uani 1 1 d . U . . .
H32A H 0.293653 0.475348 0.926737 0.205 Uiso 1 1 calc R U . . .
H32B H 0.224977 0.524302 0.876931 0.205 Uiso 1 1 calc R U . . .
H32C H 0.327443 0.522903 0.863884 0.205 Uiso 1 1 calc R U . . .
C33 C 0.1552(2) 0.1194(2) 0.99915(18) 0.0394(8) Uani 1 1 d . U . . .
C34 C 0.1832(3) 0.0415(2) 0.99946(19) 0.0467(9) Uani 1 1 d . U . . .
C35 C 0.1389(3) -0.0097(3) 1.0425(2) 0.0602(11) Uani 1 1 d . U . . .
H35 H 0.157152 -0.061827 1.046119 0.072 Uiso 1 1 calc R U . . .
C36 C 0.0702(3) 0.0148(3) 1.0789(2) 0.0641(11) Uani 1 1 d . U . . .
H36 H 0.042763 -0.020631 1.107282 0.077 Uiso 1 1 calc R U . . .
C37 C 0.0405(3) 0.0907(3) 1.0748(2) 0.0578(10) Uani 1 1 d . U . . .
H37 H -0.008046 0.105882 1.098986 0.069 Uiso 1 1 calc R U . . .
C38 C 0.0830(3) 0.1459(2) 1.03420(19) 0.0468(9) Uani 1 1 d . U . . .
C39 C 0.2583(3) 0.0138(2) 0.9572(2) 0.0583(11) Uani 1 1 d . U . . .
H39 H 0.259143 0.049577 0.916981 0.070 Uiso 1 1 calc R U . . .
C40 C 0.3491(3) 0.0184(3) 0.9970(3) 0.1049(18) Uani 1 1 d . U . . .
H40A H 0.361374 0.071544 1.011325 0.157 Uiso 1 1 calc R U . . .
H40B H 0.393991 0.001122 0.967345 0.157 Uiso 1 1 calc R U . . .
H40C H 0.350642 -0.014601 1.037910 0.157 Uiso 1 1 calc R U . . .
C41 C 0.2423(4) -0.0681(3) 0.9267(3) 0.1140(19) Uani 1 1 d . U . . .
H41A H 0.247097 -0.105835 0.964215 0.171 Uiso 1 1 calc R U . . .
H41B H 0.286615 -0.079278 0.894568 0.171 Uiso 1 1 calc R U . . .
H41C H 0.183013 -0.070760 0.901981 0.171 Uiso 1 1 calc R U . . .
C42 C 0.0482(3) 0.2289(3) 1.0270(2) 0.0557(10) Uani 1 1 d . U . . .
H42 H 0.100345 0.262999 1.022513 0.067 Uiso 1 1 calc R U . . .
C43 C -0.0135(4) 0.2368(3) 0.9603(2) 0.0983(17) Uani 1 1 d . U . . .
H43A H 0.016536 0.217818 0.921197 0.147 Uiso 1 1 calc R U . . .
H43B H -0.029282 0.290873 0.952775 0.147 Uiso 1 1 calc R U . . .
H43C H -0.067318 0.206624 0.964227 0.147 Uiso 1 1 calc R U . . .
C44 C 0.0012(4) 0.2584(3) 1.0895(2) 0.0914(16) Uani 1 1 d . U . . .
H44A H -0.057278 0.234478 1.088888 0.137 Uiso 1 1 calc R U . . .
H44B H -0.005406 0.314260 1.086437 0.137 Uiso 1 1 calc R U . . .
H44C H 0.036677 0.244969 1.132576 0.137 Uiso 1 1 calc R U . . .
C45 C 0.2085(3) 0.2144(2) 0.74141(18) 0.0586(12) Uani 1 1 d . . . . .
H45A H 0.176630 0.262048 0.729040 0.088 Uiso 1 1 calc R U . . .
H45B H 0.181858 0.172012 0.713540 0.088 Uiso 1 1 calc R U . . .
H45C H 0.270668 0.220039 0.732556 0.088 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 C45 2.018(3) . ?
Pd1 N1 2.050(3) . ?
Pd1 N2 2.182(3) . ?
Pd1 Cl1 2.2716(10) . ?
N1 C1 1.285(4) . ?
N1 C21 1.440(4) . ?
N2 C2 1.277(4) . ?
N2 C33 1.450(4) . ?
C1 C5 1.463(5) . ?
C1 C2 1.496(5) . ?
C2 C3 1.459(4) . ?
C3 C12 1.329(5) . ?
C3 C4 1.460(4) . ?
C4 C9 1.383(5) . ?
C4 C5 1.391(5) . ?
C5 C6 1.392(5) . ?
C6 C7 1.370(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.396(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.515(5) . ?
C10 C11 1.557(5) . ?
C10 C13 1.578(5) . ?
C10 H10 0.9800 . ?
C11 C12 1.500(5) . ?
C11 C17 1.563(6) . ?
C11 H11 0.9800 . ?
C12 H12 0.9300 . ?
C13 C14 1.520(5) . ?
C13 C16 1.526(6) . ?
C13 C15 1.533(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C19 1.534(6) . ?
C17 C20 1.535(6) . ?
C17 C18 1.539(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C26 1.382(5) . ?
C21 C22 1.384(6) . ?
C22 C23 1.393(6) . ?
C22 C27 1.522(6) . ?
C23 C24 1.352(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.342(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.415(5) . ?
C25 H25 0.9300 . ?
C26 C30 1.500(6) . ?
C27 C28 1.466(8) . ?
C27 C29 1.520(7) . ?
C27 H27 0.9800 . ?
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 C32 1.496(7) . ?
C30 C31 1.507(6) . ?
C30 H30 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C38 1.393(5) . ?
C33 C34 1.394(5) . ?
C34 C35 1.405(5) . ?
C34 C39 1.513(5) . ?
C35 C36 1.353(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.369(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.406(5) . ?
C37 H37 0.9300 . ?
C38 C42 1.508(6) . ?
C39 C40 1.488(6) . ?
C39 C41 1.523(6) . ?
C39 H39 0.9800 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.502(5) . ?
C42 C44 1.521(6) . ?
C42 H42 0.9800 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 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
C45 Pd1 N1 94.85(14) . . ?
C45 Pd1 N2 174.48(13) . . ?
N1 Pd1 N2 79.63(10) . . ?
C45 Pd1 Cl1 88.07(12) . . ?
N1 Pd1 Cl1 176.79(8) . . ?
N2 Pd1 Cl1 97.46(7) . . ?
C1 N1 C21 118.7(3) . . ?
C1 N1 Pd1 113.4(2) . . ?
C21 N1 Pd1 127.8(2) . . ?
C2 N2 C33 119.0(3) . . ?
C2 N2 Pd1 110.0(2) . . ?
C33 N2 Pd1 131.0(2) . . ?
N1 C1 C5 133.1(3) . . ?
N1 C1 C2 118.8(3) . . ?
C5 C1 C2 107.9(3) . . ?
N2 C2 C3 134.2(3) . . ?
N2 C2 C1 117.8(3) . . ?
C3 C2 C1 107.8(3) . . ?
C12 C3 C2 134.6(3) . . ?
C12 C3 C4 120.7(3) . . ?
C2 C3 C4 104.2(3) . . ?
C9 C4 C5 123.5(3) . . ?
C9 C4 C3 122.4(3) . . ?
C5 C4 C3 114.1(3) . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 C1 105.8(3) . . ?
C6 C5 C1 134.2(4) . . ?
C7 C6 C5 117.3(4) . . ?
C7 C6 H6 121.3 . . ?
C5 C6 H6 121.3 . . ?
C6 C7 C8 121.9(4) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C9 C8 C7 121.8(4) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C4 C9 C8 115.4(4) . . ?
C4 C9 C10 118.3(3) . . ?
C8 C9 C10 126.3(3) . . ?
C9 C10 C11 111.9(3) . . ?
C9 C10 C13 112.8(3) . . ?
C11 C10 C13 112.8(3) . . ?
C9 C10 H10 106.2 . . ?
C11 C10 H10 106.2 . . ?
C13 C10 H10 106.2 . . ?
C12 C11 C10 114.2(3) . . ?
C12 C11 C17 109.7(3) . . ?
C10 C11 C17 115.2(3) . . ?
C12 C11 H11 105.6 . . ?
C10 C11 H11 105.6 . . ?
C17 C11 H11 105.6 . . ?
C3 C12 C11 121.1(3) . . ?
C3 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C16 109.3(4) . . ?
C14 C13 C15 108.6(4) . . ?
C16 C13 C15 107.1(4) . . ?
C14 C13 C10 112.9(3) . . ?
C16 C13 C10 109.1(4) . . ?
C15 C13 C10 109.9(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C20 109.7(4) . . ?
C19 C17 C18 109.0(4) . . ?
C20 C17 C18 107.8(4) . . ?
C19 C17 C11 111.5(3) . . ?
C20 C17 C11 110.0(4) . . ?
C18 C17 C11 108.7(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 122.7(4) . . ?
C26 C21 N1 119.9(4) . . ?
C22 C21 N1 117.4(4) . . ?
C21 C22 C23 117.9(4) . . ?
C21 C22 C27 121.2(4) . . ?
C23 C22 C27 120.9(4) . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 121.4(5) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 121.5(4) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 116.0(4) . . ?
C21 C26 C30 122.0(4) . . ?
C25 C26 C30 122.0(4) . . ?
C28 C27 C29 110.6(5) . . ?
C28 C27 C22 112.0(5) . . ?
C29 C27 C22 111.6(5) . . ?
C28 C27 H27 107.5 . . ?
C29 C27 H27 107.5 . . ?
C22 C27 H27 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C26 113.6(4) . . ?
C32 C30 C31 106.5(5) . . ?
C26 C30 C31 112.6(5) . . ?
C32 C30 H30 108.0 . . ?
C26 C30 H30 108.0 . . ?
C31 C30 H30 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 123.4(3) . . ?
C38 C33 N2 120.0(3) . . ?
C34 C33 N2 116.6(3) . . ?
C33 C34 C35 116.1(4) . . ?
C33 C34 C39 122.0(3) . . ?
C35 C34 C39 121.8(4) . . ?
C36 C35 C34 121.7(4) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 121.2(4) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C38 120.5(4) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C37 116.9(4) . . ?
C33 C38 C42 122.3(3) . . ?
C37 C38 C42 120.7(4) . . ?
C40 C39 C34 113.2(4) . . ?
C40 C39 C41 110.1(4) . . ?
C34 C39 C41 113.1(4) . . ?
C40 C39 H39 106.6 . . ?
C34 C39 H39 106.6 . . ?
C41 C39 H39 106.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C38 109.7(4) . . ?
C43 C42 C44 110.0(4) . . ?
C38 C42 C44 114.7(4) . . ?
C43 C42 H42 107.3 . . ?
C38 C42 H42 107.3 . . ?
C44 C42 H42 107.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Pd1 C45 H45A 109.5 . . ?
Pd1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Pd1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
C21 N1 C1 C5 3.5(6) . . . . ?
Pd1 N1 C1 C5 -179.7(3) . . . . ?
C21 N1 C1 C2 -171.8(3) . . . . ?
Pd1 N1 C1 C2 5.0(4) . . . . ?
C33 N2 C2 C3 1.2(6) . . . . ?
Pd1 N2 C2 C3 -177.2(3) . . . . ?
C33 N2 C2 C1 175.1(3) . . . . ?
Pd1 N2 C2 C1 -3.4(4) . . . . ?
N1 C1 C2 N2 -0.9(5) . . . . ?
C5 C1 C2 N2 -177.3(3) . . . . ?
N1 C1 C2 C3 174.5(3) . . . . ?
C5 C1 C2 C3 -1.9(4) . . . . ?
N2 C2 C3 C12 7.7(7) . . . . ?
C1 C2 C3 C12 -166.6(4) . . . . ?
N2 C2 C3 C4 178.6(4) . . . . ?
C1 C2 C3 C4 4.3(4) . . . . ?
C12 C3 C4 C9 -10.2(6) . . . . ?
C2 C3 C4 C9 177.3(3) . . . . ?
C12 C3 C4 C5 166.9(4) . . . . ?
C2 C3 C4 C5 -5.6(4) . . . . ?
C9 C4 C5 C6 2.3(6) . . . . ?
C3 C4 C5 C6 -174.7(3) . . . . ?
C9 C4 C5 C1 -178.5(3) . . . . ?
C3 C4 C5 C1 4.5(4) . . . . ?
N1 C1 C5 C4 -177.1(4) . . . . ?
C2 C1 C5 C4 -1.5(4) . . . . ?
N1 C1 C5 C6 1.9(8) . . . . ?
C2 C1 C5 C6 177.6(4) . . . . ?
C4 C5 C6 C7 0.4(6) . . . . ?
C1 C5 C6 C7 -178.6(4) . . . . ?
C5 C6 C7 C8 -1.1(7) . . . . ?
C6 C7 C8 C9 -0.7(7) . . . . ?
C5 C4 C9 C8 -3.9(6) . . . . ?
C3 C4 C9 C8 172.9(3) . . . . ?
C5 C4 C9 C10 175.9(3) . . . . ?
C3 C4 C9 C10 -7.3(5) . . . . ?
C7 C8 C9 C4 3.1(6) . . . . ?
C7 C8 C9 C10 -176.7(4) . . . . ?
C4 C9 C10 C11 30.9(5) . . . . ?
C8 C9 C10 C11 -149.3(4) . . . . ?
C4 C9 C10 C13 -97.6(4) . . . . ?
C8 C9 C10 C13 82.2(5) . . . . ?
C9 C10 C11 C12 -38.6(4) . . . . ?
C13 C10 C11 C12 89.8(4) . . . . ?
C9 C10 C11 C17 89.6(4) . . . . ?
C13 C10 C11 C17 -141.9(3) . . . . ?
C2 C3 C12 C11 170.2(4) . . . . ?
C4 C3 C12 C11 0.4(6) . . . . ?
C10 C11 C12 C3 24.5(5) . . . . ?
C17 C11 C12 C3 -106.5(4) . . . . ?
C9 C10 C13 C14 70.1(5) . . . . ?
C11 C10 C13 C14 -57.8(5) . . . . ?
C9 C10 C13 C16 -168.2(3) . . . . ?
C11 C10 C13 C16 63.8(4) . . . . ?
C9 C10 C13 C15 -51.2(4) . . . . ?
C11 C10 C13 C15 -179.1(3) . . . . ?
C12 C11 C17 C19 69.1(4) . . . . ?
C10 C11 C17 C19 -61.4(4) . . . . ?
C12 C11 C17 C20 -52.8(4) . . . . ?
C10 C11 C17 C20 176.7(3) . . . . ?
C12 C11 C17 C18 -170.7(4) . . . . ?
C10 C11 C17 C18 58.8(5) . . . . ?
C1 N1 C21 C26 -89.6(4) . . . . ?
Pd1 N1 C21 C26 94.1(4) . . . . ?
C1 N1 C21 C22 90.8(4) . . . . ?
Pd1 N1 C21 C22 -85.5(4) . . . . ?
C26 C21 C22 C23 4.3(7) . . . . ?
N1 C21 C22 C23 -176.1(4) . . . . ?
C26 C21 C22 C27 -175.2(4) . . . . ?
N1 C21 C22 C27 4.3(6) . . . . ?
C21 C22 C23 C24 -2.5(7) . . . . ?
C27 C22 C23 C24 177.1(5) . . . . ?
C22 C23 C24 C25 -0.3(8) . . . . ?
C23 C24 C25 C26 1.5(8) . . . . ?
C22 C21 C26 C25 -3.2(6) . . . . ?
N1 C21 C26 C25 177.3(3) . . . . ?
C22 C21 C26 C30 177.0(4) . . . . ?
N1 C21 C26 C30 -2.5(6) . . . . ?
C24 C25 C26 C21 0.2(6) . . . . ?
C24 C25 C26 C30 -180.0(4) . . . . ?
C21 C22 C27 C28 -110.8(6) . . . . ?
C23 C22 C27 C28 69.7(7) . . . . ?
C21 C22 C27 C29 124.6(5) . . . . ?
C23 C22 C27 C29 -54.9(7) . . . . ?
C21 C26 C30 C32 115.8(5) . . . . ?
C25 C26 C30 C32 -64.0(6) . . . . ?
C21 C26 C30 C31 -123.0(5) . . . . ?
C25 C26 C30 C31 57.2(6) . . . . ?
C2 N2 C33 C38 77.9(4) . . . . ?
Pd1 N2 C33 C38 -104.0(4) . . . . ?
C2 N2 C33 C34 -103.5(4) . . . . ?
Pd1 N2 C33 C34 74.5(4) . . . . ?
C38 C33 C34 C35 -5.1(5) . . . . ?
N2 C33 C34 C35 176.3(3) . . . . ?
C38 C33 C34 C39 176.2(3) . . . . ?
N2 C33 C34 C39 -2.3(5) . . . . ?
C33 C34 C35 C36 3.0(6) . . . . ?
C39 C34 C35 C36 -178.4(4) . . . . ?
C34 C35 C36 C37 0.6(7) . . . . ?
C35 C36 C37 C38 -2.2(6) . . . . ?
C34 C33 C38 C37 3.7(5) . . . . ?
N2 C33 C38 C37 -177.9(3) . . . . ?
C34 C33 C38 C42 -173.7(3) . . . . ?
N2 C33 C38 C42 4.8(5) . . . . ?
C36 C37 C38 C33 0.1(6) . . . . ?
C36 C37 C38 C42 177.5(4) . . . . ?
C33 C34 C39 C40 90.0(5) . . . . ?
C35 C34 C39 C40 -88.6(5) . . . . ?
C33 C34 C39 C41 -143.9(4) . . . . ?
C35 C34 C39 C41 37.5(6) . . . . ?
C33 C38 C42 C43 81.4(5) . . . . ?
C37 C38 C42 C43 -95.8(5) . . . . ?
C33 C38 C42 C44 -154.1(4) . . . . ?
C37 C38 C42 C44 28.6(5) . . . . ?

_refine_diff_density_max         0.554
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.064




####################################################################### 
# 
# 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_220115f
_database_code_depnum_ccdc_archive 'CCDC 2280679'
loop_
_audit_author_name
_audit_author_address
weizhao
;Qufu Normal University 
China
;
_audit_update_record             
;
2023-07-11 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C95 H96 Br2 Cl2 N2 Ni O2'
_chemical_formula_weight         1587.17

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'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5341(12)
_cell_length_b                   14.1985(14)
_cell_length_c                   24.945(3)
_cell_angle_alpha                99.731(3)
_cell_angle_beta                 93.888(2)
_cell_angle_gamma                110.972(4)
_cell_volume                     4045.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3634
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      27.196

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_T_max  0.8886
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus 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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20792
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.1451
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.02
_reflns_number_total             14044
_reflns_number_gt                6044
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0164P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14044
_refine_ls_number_parameters     947
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.109
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.22229(5) 0.66256(5) 0.23952(3) 0.0440(2) Uani 1 1 d . . .
Br1 Br 0.10293(5) 0.52296(4) 0.27387(2) 0.0653(2) Uani 1 1 d . . .
Br2 Br 0.09903(6) 0.72600(5) 0.20000(3) 0.0827(2) Uani 1 1 d . . .
Cl1 Cl 0.7822(3) 0.7105(3) 0.48272(14) 0.2462(15) Uani 1 1 d DU A .
Cl2 Cl 0.9106(7) 0.9071(7) 0.5365(4) 0.348(5) Uani 0.705(13) 1 d PDU A 1
Cl2' Cl 0.8983(15) 0.8680(13) 0.5821(9) 0.311(12) Uani 0.295(13) 1 d PD A 2
N1 N 0.3790(3) 0.7026(3) 0.28775(15) 0.0318(10) Uani 1 1 d . . .
N2 N 0.3013(3) 0.6025(3) 0.18279(15) 0.0327(10) Uani 1 1 d . . .
O1 O 0.6048(3) 0.9448(3) 0.49125(15) 0.0778(13) Uani 1 1 d . . .
O2 O 0.0946(3) 0.4265(3) -0.03278(15) 0.0612(11) Uani 1 1 d . . .
C1 C 0.4427(4) 0.6628(3) 0.2619(2) 0.0342(13) Uani 1 1 d . . .
C2 C 0.4020(4) 0.6095(3) 0.20322(19) 0.0314(12) Uani 1 1 d . . .
C3 C 0.4928(4) 0.5802(3) 0.1813(2) 0.0341(13) Uani 1 1 d . . .
C4 C 0.5812(4) 0.6089(3) 0.2250(2) 0.0347(13) Uani 1 1 d . . .
C5 C 0.5590(4) 0.6629(3) 0.27502(19) 0.0309(12) Uani 1 1 d . . .
C6 C 0.6408(4) 0.7031(3) 0.3176(2) 0.0420(14) Uani 1 1 d . . .
H6 H 0.6259 0.7395 0.3489 0.050 Uiso 1 1 calc R . .
C7 C 0.7572(4) 0.6940(4) 0.3187(2) 0.0464(15) Uani 1 1 d . . .
H7 H 0.7695 0.6712 0.3528 0.056 Uiso 1 1 calc R . .
C8 C 0.7645(4) 0.6117(4) 0.2719(2) 0.0445(14) Uani 1 1 d . . .
H8 H 0.8429 0.6376 0.2623 0.053 Uiso 1 1 calc R . .
C9 C 0.6825(4) 0.5931(4) 0.2204(2) 0.0404(14) Uani 1 1 d . . .
C10 C 0.6988(5) 0.5569(4) 0.1680(2) 0.0557(16) Uani 1 1 d . . .
H10 H 0.7683 0.5499 0.1621 0.067 Uiso 1 1 calc R . .
C11 C 0.6117(5) 0.5304(4) 0.1236(2) 0.0552(16) Uani 1 1 d . . .
H11 H 0.6252 0.5059 0.0888 0.066 Uiso 1 1 calc R . .
C12 C 0.5074(4) 0.5392(4) 0.1294(2) 0.0473(15) Uani 1 1 d . . .
H12 H 0.4493 0.5184 0.0997 0.057 Uiso 1 1 calc R . .
C13 C 0.8566(5) 0.7995(5) 0.3234(3) 0.0652(18) Uani 1 1 d . . .
C14 C 0.8386(5) 0.8847(4) 0.3647(2) 0.091(2) Uani 1 1 d . . .
H14A H 0.9048 0.9477 0.3695 0.136 Uiso 1 1 calc R . .
H14B H 0.8286 0.8642 0.3993 0.136 Uiso 1 1 calc R . .
H14C H 0.7712 0.8952 0.3509 0.136 Uiso 1 1 calc R . .
C15 C 0.9718(4) 0.7937(4) 0.3447(3) 0.096(2) Uani 1 1 d . . .
H15A H 0.9847 0.7396 0.3206 0.144 Uiso 1 1 calc R . .
H15B H 0.9689 0.7795 0.3810 0.144 Uiso 1 1 calc R . .
H15C H 1.0336 0.8582 0.3458 0.144 Uiso 1 1 calc R . .
C16 C 0.8637(5) 0.8291(4) 0.2671(3) 0.089(2) Uani 1 1 d . . .
H16A H 0.9154 0.8995 0.2714 0.134 Uiso 1 1 calc R . .
H16B H 0.7884 0.8214 0.2511 0.134 Uiso 1 1 calc R . .
H16C H 0.8917 0.7850 0.2436 0.134 Uiso 1 1 calc R . .
C17 C 0.7463(5) 0.5068(4) 0.2905(2) 0.0589(16) Uani 1 1 d . . .
C18 C 0.8342(5) 0.5236(4) 0.3403(2) 0.080(2) Uani 1 1 d . . .
H18A H 0.8161 0.5603 0.3721 0.120 Uiso 1 1 calc R . .
H18B H 0.9102 0.5629 0.3334 0.120 Uiso 1 1 calc R . .
H18C H 0.8316 0.4580 0.3467 0.120 Uiso 1 1 calc R . .
C19 C 0.7653(5) 0.4309(4) 0.2434(2) 0.081(2) Uani 1 1 d . . .
H19A H 0.7619 0.3696 0.2558 0.122 Uiso 1 1 calc R . .
H19B H 0.8395 0.4628 0.2323 0.122 Uiso 1 1 calc R . .
H19C H 0.7062 0.4131 0.2127 0.122 Uiso 1 1 calc R . .
C20 C 0.6247(5) 0.4583(4) 0.3044(3) 0.089(2) Uani 1 1 d . . .
H20A H 0.5695 0.4486 0.2733 0.133 Uiso 1 1 calc R . .
H20B H 0.6136 0.5029 0.3351 0.133 Uiso 1 1 calc R . .
H20C H 0.6142 0.3928 0.3135 0.133 Uiso 1 1 calc R . .
C21 C 0.4291(4) 0.7667(4) 0.3412(2) 0.0345(13) Uani 1 1 d . . .
C22 C 0.4980(4) 0.8714(4) 0.3431(2) 0.0426(14) Uani 1 1 d . . .
C23 C 0.5563(4) 0.9308(4) 0.3937(2) 0.0470(15) Uani 1 1 d . . .
H23 H 0.6032 0.9994 0.3960 0.056 Uiso 1 1 calc R . .
C24 C 0.5473(5) 0.8921(4) 0.4401(2) 0.0537(16) Uani 1 1 d . . .
C25 C 0.4723(4) 0.7918(4) 0.4382(2) 0.0510(15) Uani 1 1 d . . .
H25 H 0.4620 0.7673 0.4705 0.061 Uiso 1 1 calc R . .
C26 C 0.4122(4) 0.7273(4) 0.3883(2) 0.0384(13) Uani 1 1 d . . .
C27 C 0.6834(5) 1.0488(4) 0.4964(2) 0.091(2) Uani 1 1 d . . .
H27A H 0.7421 1.0500 0.4734 0.137 Uiso 1 1 calc R . .
H27B H 0.7186 1.0766 0.5339 0.137 Uiso 1 1 calc R . .
H27C H 0.6424 1.0894 0.4853 0.137 Uiso 1 1 calc R . .
C28 C 0.5017(4) 0.9185(4) 0.2936(2) 0.0513(14) Uani 1 1 d U . .
H28 H 0.4966 0.8645 0.2622 0.062 Uiso 1 1 calc R . .
C29 C 0.4000(5) 0.9491(4) 0.2818(3) 0.0710(16) Uani 1 1 d U . .
C30 C 0.3381(5) 0.9708(4) 0.3218(3) 0.0840(17) Uani 1 1 d U . .
H30 H 0.3535 0.9615 0.3571 0.101 Uiso 1 1 calc R . .
C31 C 0.2509(6) 1.0070(5) 0.3093(3) 0.1005(19) Uani 1 1 d U . .
H31 H 0.2095 1.0226 0.3367 0.121 Uiso 1 1 calc R . .
C32 C 0.2261(6) 1.0196(5) 0.2588(4) 0.098(2) Uani 1 1 d U . .
C33 C 0.2828(6) 0.9945(5) 0.2166(3) 0.105(2) Uani 1 1 d U . .
H33 H 0.2623 0.9987 0.1808 0.126 Uiso 1 1 calc R . .
C34 C 0.3733(5) 0.9622(4) 0.2300(3) 0.0868(17) Uani 1 1 d U . .
H34 H 0.4164 0.9492 0.2028 0.104 Uiso 1 1 calc R . .
C35 C 0.1296(5) 1.0583(5) 0.2437(3) 0.156(3) Uani 1 1 d U . .
H35A H 0.0916 1.0678 0.2752 0.233 Uiso 1 1 calc R . .
H35B H 0.0746 1.0084 0.2143 0.233 Uiso 1 1 calc R . .
H35C H 0.1626 1.1227 0.2323 0.233 Uiso 1 1 calc R . .
C36 C 0.6132(5) 1.0080(4) 0.2937(2) 0.0446(14) Uani 1 1 d . . .
C37 C 0.6333(5) 1.1077(4) 0.3172(2) 0.0708(19) Uani 1 1 d . . .
H37 H 0.5763 1.1231 0.3344 0.085 Uiso 1 1 calc R . .
C38 C 0.7370(5) 1.1864(4) 0.3160(3) 0.0696(19) Uani 1 1 d . . .
H38 H 0.7490 1.2533 0.3337 0.084 Uiso 1 1 calc R . .
C39 C 0.8220(5) 1.1687(5) 0.2897(2) 0.0588(17) Uani 1 1 d . . .
C40 C 0.8025(5) 1.0708(5) 0.2656(2) 0.0660(18) Uani 1 1 d . . .
H40 H 0.8586 1.0560 0.2473 0.079 Uiso 1 1 calc R . .
C41 C 0.7000(5) 0.9919(4) 0.2677(2) 0.0588(17) Uani 1 1 d . . .
H41 H 0.6895 0.9250 0.2509 0.071 Uiso 1 1 calc R . .
C42 C 0.9359(5) 1.2545(4) 0.2888(2) 0.086(2) Uani 1 1 d . . .
H42A H 0.9950 1.2494 0.3134 0.129 Uiso 1 1 calc R . .
H42B H 0.9293 1.3200 0.3002 0.129 Uiso 1 1 calc R . .
H42C H 0.9558 1.2485 0.2522 0.129 Uiso 1 1 calc R . .
C43 C 0.3247(4) 0.6198(4) 0.3879(2) 0.0431(14) Uani 1 1 d . . .
H43 H 0.2737 0.5982 0.3528 0.052 Uiso 1 1 calc R . .
C44 C 0.3724(5) 0.5375(4) 0.3904(2) 0.0469(15) Uani 1 1 d . . .
C45 C 0.4745(5) 0.5534(4) 0.4208(2) 0.0596(17) Uani 1 1 d . . .
H45 H 0.5222 0.6199 0.4387 0.072 Uiso 1 1 calc R . .
C46 C 0.5078(6) 0.4712(6) 0.4255(3) 0.075(2) Uani 1 1 d . . .
H46 H 0.5760 0.4838 0.4478 0.091 Uiso 1 1 calc R . .
C47 C 0.4444(7) 0.3741(6) 0.3986(3) 0.075(2) Uani 1 1 d . . .
C48 C 0.3428(6) 0.3575(5) 0.3672(3) 0.079(2) Uani 1 1 d . . .
H48 H 0.2968 0.2912 0.3483 0.094 Uiso 1 1 calc R . .
C49 C 0.3083(5) 0.4384(5) 0.3633(2) 0.0648(18) Uani 1 1 d . . .
H49 H 0.2393 0.4252 0.3415 0.078 Uiso 1 1 calc R . .
C50 C 0.4830(5) 0.2843(4) 0.4021(3) 0.107(3) Uani 1 1 d . . .
H50A H 0.4700 0.2418 0.3661 0.160 Uiso 1 1 calc R . .
H50B H 0.4396 0.2440 0.4262 0.160 Uiso 1 1 calc R . .
H50C H 0.5637 0.3107 0.4161 0.160 Uiso 1 1 calc R . .
C51 C 0.2493(5) 0.6263(4) 0.4325(2) 0.0457(15) Uani 1 1 d . . .
C52 C 0.1717(5) 0.6716(4) 0.4268(2) 0.0650(18) Uani 1 1 d . . .
H52 H 0.1637 0.6964 0.3952 0.078 Uiso 1 1 calc R . .
C53 C 0.1041(5) 0.6815(5) 0.4676(3) 0.077(2) Uani 1 1 d . . .
H53 H 0.0541 0.7156 0.4631 0.093 Uiso 1 1 calc R . .
C54 C 0.1079(6) 0.6431(6) 0.5139(3) 0.082(2) Uani 1 1 d . . .
C55 C 0.1838(6) 0.5968(5) 0.5181(3) 0.096(2) Uani 1 1 d . . .
H55 H 0.1908 0.5709 0.5495 0.116 Uiso 1 1 calc R . .
C56 C 0.2524(5) 0.5860(5) 0.4777(3) 0.082(2) Uani 1 1 d . . .
H56 H 0.3010 0.5505 0.4819 0.099 Uiso 1 1 calc R . .
C57 C 0.0335(5) 0.6505(6) 0.5579(2) 0.124(3) Uani 1 1 d . . .
H57A H -0.0462 0.6190 0.5421 0.186 Uiso 1 1 calc R . .
H57B H 0.0515 0.7217 0.5740 0.186 Uiso 1 1 calc R . .
H57C H 0.0477 0.6156 0.5857 0.186 Uiso 1 1 calc R . .
C58 C 0.2548(4) 0.5575(4) 0.1260(2) 0.0330(13) Uani 1 1 d . . .
C59 C 0.2699(4) 0.6211(4) 0.0882(2) 0.0383(13) Uani 1 1 d . . .
C60 C 0.2181(4) 0.5775(4) 0.0342(2) 0.0446(14) Uani 1 1 d . . .
H60 H 0.2292 0.6185 0.0081 0.054 Uiso 1 1 calc R . .
C61 C 0.1511(4) 0.4746(4) 0.0192(2) 0.0445(14) Uani 1 1 d . . .
C62 C 0.1365(4) 0.4126(4) 0.0567(2) 0.0434(14) Uani 1 1 d . . .
H62 H 0.0927 0.3425 0.0457 0.052 Uiso 1 1 calc R . .
C63 C 0.1860(4) 0.4527(4) 0.1109(2) 0.0364(13) Uani 1 1 d . . .
C64 C 0.0945(4) 0.4877(4) -0.0713(2) 0.0618(17) Uani 1 1 d . . .
H64A H 0.0716 0.5429 -0.0557 0.093 Uiso 1 1 calc R . .
H64B H 0.0413 0.4464 -0.1035 0.093 Uiso 1 1 calc R . .
H64C H 0.1706 0.5158 -0.0812 0.093 Uiso 1 1 calc R . .
C65 C 0.3475(4) 0.7347(3) 0.1033(2) 0.0412(14) Uani 1 1 d . . .
H65 H 0.3493 0.7559 0.1429 0.049 Uiso 1 1 calc R . .
C66 C 0.4710(4) 0.7490(4) 0.0949(2) 0.0412(14) Uani 1 1 d . . .
C67 C 0.4983(5) 0.7086(4) 0.0455(2) 0.0653(18) Uani 1 1 d . . .
H67 H 0.4402 0.6727 0.0161 0.078 Uiso 1 1 calc R . .
C68 C 0.6103(6) 0.7214(5) 0.0399(3) 0.0728(19) Uani 1 1 d . . .
H68 H 0.6261 0.6944 0.0060 0.087 Uiso 1 1 calc R . .
C69 C 0.6993(5) 0.7714(4) 0.0812(3) 0.0596(17) Uani 1 1 d . . .
C70 C 0.6735(5) 0.8134(4) 0.1299(3) 0.0601(17) Uani 1 1 d . . .
H70 H 0.7322 0.8503 0.1589 0.072 Uiso 1 1 calc R . .
C71 C 0.5601(5) 0.8010(4) 0.1361(2) 0.0514(15) Uani 1 1 d . . .
H71 H 0.5447 0.8295 0.1696 0.062 Uiso 1 1 calc R . .
C72 C 0.8215(5) 0.7824(4) 0.0755(3) 0.091(2) Uani 1 1 d . . .
H72A H 0.8735 0.8426 0.1011 0.137 Uiso 1 1 calc R . .
H72B H 0.8358 0.7891 0.0388 0.137 Uiso 1 1 calc R . .
H72C H 0.8332 0.7225 0.0832 0.137 Uiso 1 1 calc R . .
C73 C 0.3034(5) 0.8054(4) 0.0769(2) 0.0413(14) Uani 1 1 d . . .
C74 C 0.3767(5) 0.8914(4) 0.0623(2) 0.0635(18) Uani 1 1 d . . .
H74 H 0.4550 0.9034 0.0648 0.076 Uiso 1 1 calc R . .
C75 C 0.3370(6) 0.9619(4) 0.0438(2) 0.075(2) Uani 1 1 d . . .
H75 H 0.3897 1.0210 0.0353 0.090 Uiso 1 1 calc R . .
C76 C 0.2231(6) 0.9462(5) 0.0378(2) 0.0638(18) Uani 1 1 d . . .
C77 C 0.1502(5) 0.8581(5) 0.0503(2) 0.0677(18) Uani 1 1 d . . .
H77 H 0.0713 0.8436 0.0453 0.081 Uiso 1 1 calc R . .
C78 C 0.1885(5) 0.7898(4) 0.0700(2) 0.0604(17) Uani 1 1 d . . .
H78 H 0.1354 0.7316 0.0789 0.072 Uiso 1 1 calc R . .
C79 C 0.1783(5) 1.0226(4) 0.0185(3) 0.096(2) Uani 1 1 d . . .
H79A H 0.1181 0.9873 -0.0120 0.144 Uiso 1 1 calc R . .
H79B H 0.2401 1.0752 0.0073 0.144 Uiso 1 1 calc R . .
H79C H 0.1482 1.0535 0.0479 0.144 Uiso 1 1 calc R . .
C80 C 0.1672(4) 0.3830(3) 0.1520(2) 0.0389(13) Uani 1 1 d . . .
H80 H 0.1737 0.4270 0.1878 0.047 Uiso 1 1 calc R . .
C81 C 0.2599(4) 0.3380(4) 0.1576(2) 0.0422(14) Uani 1 1 d . . .
C82 C 0.3041(5) 0.3034(4) 0.1132(3) 0.0639(18) Uani 1 1 d . . .
H82 H 0.2805 0.3103 0.0784 0.077 Uiso 1 1 calc R . .
C83 C 0.3834(5) 0.2586(4) 0.1198(3) 0.080(2) Uani 1 1 d . . .
H83 H 0.4133 0.2361 0.0892 0.096 Uiso 1 1 calc R . .
C84 C 0.4193(5) 0.2463(5) 0.1696(4) 0.076(2) Uani 1 1 d . . .
C85 C 0.3761(6) 0.2797(5) 0.2139(3) 0.081(2) Uani 1 1 d . . .
H85 H 0.3993 0.2715 0.2484 0.098 Uiso 1 1 calc R . .
C86 C 0.2972(5) 0.3263(4) 0.2078(2) 0.0646(18) Uani 1 1 d . . .
H86 H 0.2691 0.3502 0.2386 0.078 Uiso 1 1 calc R . .
C87 C 0.5059(5) 0.1958(5) 0.1758(3) 0.125(3) Uani 1 1 d . . .
H87A H 0.4716 0.1245 0.1578 0.187 Uiso 1 1 calc R . .
H87B H 0.5284 0.2012 0.2141 0.187 Uiso 1 1 calc R . .
H87C H 0.5726 0.2298 0.1595 0.187 Uiso 1 1 calc R . .
C88 C 0.0452(4) 0.3004(4) 0.14161(19) 0.0400(14) Uani 1 1 d . . .
C89 C -0.0477(5) 0.3288(4) 0.1425(2) 0.0502(15) Uani 1 1 d . . .
H89 H -0.0353 0.3986 0.1493 0.060 Uiso 1 1 calc R . .
C90 C -0.1597(5) 0.2575(4) 0.1336(2) 0.0614(17) Uani 1 1 d . . .
H90 H -0.2209 0.2799 0.1345 0.074 Uiso 1 1 calc R . .
C91 C -0.1810(5) 0.1546(5) 0.1236(2) 0.0621(17) Uani 1 1 d . . .
C92 C -0.0877(5) 0.1249(4) 0.1235(2) 0.0719(19) Uani 1 1 d . . .
H92 H -0.1001 0.0552 0.1181 0.086 Uiso 1 1 calc R . .
C93 C 0.0234(5) 0.1962(4) 0.1310(2) 0.0583(17) Uani 1 1 d . . .
H93 H 0.0846 0.1738 0.1289 0.070 Uiso 1 1 calc R . .
C94 C -0.3030(5) 0.0751(4) 0.1131(3) 0.095(2) Uani 1 1 d . . .
H94A H -0.3033 0.0101 0.0944 0.143 Uiso 1 1 calc R . .
H94B H -0.3513 0.0971 0.0907 0.143 Uiso 1 1 calc R . .
H94C H -0.3319 0.0677 0.1474 0.143 Uiso 1 1 calc R . .
C95 C 0.7839(8) 0.8130(7) 0.5327(5) 0.268(6) Uani 1 1 d DU . .
H95A H 0.7219 0.8351 0.5226 0.321 Uiso 0.705(13) 1 calc PR A 1
H95B H 0.7744 0.7926 0.5679 0.321 Uiso 0.705(13) 1 calc PR A 1
H95C H 0.7771 0.8656 0.5141 0.321 Uiso 0.295(13) 1 d PR A 2
H95D H 0.7154 0.7892 0.5505 0.321 Uiso 0.295(13) 1 d PR A 2


_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 2.024(4) . ?
Ni1 N1 2.069(4) . ?
Ni1 Br2 2.2934(9) . ?
Ni1 Br1 2.3509(9) . ?
Cl1 C95 1.742(7) . ?
Cl2 C95 1.654(9) . ?
Cl2 H95C 1.5860 . ?
Cl2' C95 1.678(10) . ?
N1 C1 1.282(5) . ?
N1 C21 1.437(5) . ?
N2 C2 1.292(5) . ?
N2 C58 1.440(5) . ?
O1 C24 1.368(5) . ?
O1 C27 1.430(5) . ?
O2 C61 1.370(5) . ?
O2 C64 1.401(5) . ?
C1 C5 1.472(6) . ?
C1 C2 1.491(6) . ?
C2 C3 1.453(6) . ?
C3 C12 1.379(6) . ?
C3 C4 1.394(6) . ?
C4 C9 1.375(6) . ?
C4 C5 1.450(6) . ?
C5 C6 1.316(5) . ?
C6 C7 1.508(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.540(6) . ?
C7 C13 1.548(7) . ?
C7 H7 0.9800 . ?
C8 C9 1.513(6) . ?
C8 C17 1.578(6) . ?
C8 H8 0.9800 . ?
C9 C10 1.377(6) . ?
C10 C11 1.401(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C16 1.530(7) . ?
C13 C15 1.540(7) . ?
C13 C14 1.543(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C20 1.523(7) . ?
C17 C18 1.531(6) . ?
C17 C19 1.548(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C26 1.383(6) . ?
C21 C22 1.418(6) . ?
C22 C23 1.382(6) . ?
C22 C28 1.496(6) . ?
C23 C24 1.359(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(6) . ?
C25 C26 1.395(6) . ?
C25 H25 0.9300 . ?
C26 C43 1.525(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.513(7) . ?
C28 C36 1.515(6) . ?
C28 H28 0.9800 . ?
C29 C30 1.365(8) . ?
C29 C34 1.374(7) . ?
C30 C31 1.403(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.333(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.377(9) . ?
C32 C35 1.546(8) . ?
C33 C34 1.408(8) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.361(6) . ?
C36 C41 1.371(7) . ?
C37 C38 1.384(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.363(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.345(7) . ?
C39 C42 1.515(7) . ?
C40 C41 1.380(7) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.499(6) . ?
C43 C51 1.520(7) . ?
C43 H43 0.9800 . ?
C44 C45 1.367(6) . ?
C44 C49 1.370(6) . ?
C45 C46 1.392(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.346(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.371(7) . ?
C47 C50 1.531(7) . ?
C48 C49 1.379(7) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C56 1.354(6) . ?
C51 C52 1.356(6) . ?
C52 C53 1.387(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.364(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.343(8) . ?
C54 C57 1.501(8) . ?
C55 C56 1.392(8) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.388(6) . ?
C58 C63 1.395(6) . ?
C59 C60 1.391(6) . ?
C59 C65 1.521(6) . ?
C60 C61 1.369(6) . ?
C60 H60 0.9300 . ?
C61 C62 1.369(6) . ?
C62 C63 1.381(6) . ?
C62 H62 0.9300 . ?
C63 C80 1.515(6) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C73 1.521(6) . ?
C65 C66 1.522(6) . ?
C65 H65 0.9800 . ?
C66 C71 1.358(6) . ?
C66 C67 1.386(7) . ?
C67 C68 1.371(7) . ?
C67 H67 0.9300 . ?
C68 C69 1.356(7) . ?
C68 H68 0.9300 . ?
C69 C70 1.372(7) . ?
C69 C72 1.502(7) . ?
C70 C71 1.392(6) . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.364(6) . ?
C73 C78 1.371(6) . ?
C74 C75 1.394(6) . ?
C74 H74 0.9300 . ?
C75 C76 1.357(7) . ?
C75 H75 0.9300 . ?
C76 C77 1.360(7) . ?
C76 C79 1.516(6) . ?
C77 C78 1.370(6) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 C81 1.522(6) . ?
C80 C88 1.530(6) . ?
C80 H80 0.9800 . ?
C81 C86 1.363(6) . ?
C81 C82 1.368(7) . ?
C82 C83 1.373(7) . ?
C82 H82 0.9300 . ?
C83 C84 1.353(8) . ?
C83 H83 0.9300 . ?
C84 C85 1.351(8) . ?
C84 C87 1.511(7) . ?
C85 C86 1.387(7) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 C89 1.363(6) . ?
C88 C93 1.379(6) . ?
C89 C90 1.382(6) . ?
C89 H89 0.9300 . ?
C90 C91 1.363(6) . ?
C90 H90 0.9300 . ?
C91 C92 1.378(7) . ?
C91 C94 1.514(6) . ?
C92 C93 1.375(6) . ?
C92 H92 0.9300 . ?
C93 H93 0.9300 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 H95C 0.9700 . ?
C95 H95D 0.9700 . ?

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 82.13(16) . . ?
N2 Ni1 Br2 111.53(11) . . ?
N1 Ni1 Br2 144.43(11) . . ?
N2 Ni1 Br1 105.98(10) . . ?
N1 Ni1 Br1 101.97(10) . . ?
Br2 Ni1 Br1 105.08(3) . . ?
C95 Cl2 H95C 34.8 . . ?
C1 N1 C21 116.6(4) . . ?
C1 N1 Ni1 109.9(3) . . ?
C21 N1 Ni1 133.5(3) . . ?
C2 N2 C58 122.2(4) . . ?
C2 N2 Ni1 112.0(3) . . ?
C58 N2 Ni1 125.8(3) . . ?
C24 O1 C27 117.6(4) . . ?
C61 O2 C64 118.2(4) . . ?
N1 C1 C5 134.5(5) . . ?
N1 C1 C2 118.6(4) . . ?
C5 C1 C2 106.7(4) . . ?
N2 C2 C3 134.5(5) . . ?
N2 C2 C1 116.9(5) . . ?
C3 C2 C1 108.6(4) . . ?
C12 C3 C4 120.0(5) . . ?
C12 C3 C2 133.7(5) . . ?
C4 C3 C2 106.2(4) . . ?
C9 C4 C3 123.5(5) . . ?
C9 C4 C5 123.0(5) . . ?
C3 C4 C5 113.4(5) . . ?
C6 C5 C4 119.1(5) . . ?
C6 C5 C1 135.7(5) . . ?
C4 C5 C1 105.1(4) . . ?
C5 C6 C7 124.2(5) . . ?
C5 C6 H6 117.9 . . ?
C7 C6 H6 117.9 . . ?
C6 C7 C8 114.4(4) . . ?
C6 C7 C13 112.3(4) . . ?
C8 C7 C13 111.7(5) . . ?
C6 C7 H7 105.9 . . ?
C8 C7 H7 105.9 . . ?
C13 C7 H7 105.9 . . ?
C9 C8 C7 113.1(4) . . ?
C9 C8 C17 110.3(4) . . ?
C7 C8 C17 111.9(4) . . ?
C9 C8 H8 107.1 . . ?
C7 C8 H8 107.1 . . ?
C17 C8 H8 107.1 . . ?
C4 C9 C10 115.9(5) . . ?
C4 C9 C8 119.2(5) . . ?
C10 C9 C8 124.9(5) . . ?
C9 C10 C11 120.7(5) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 122.7(5) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C3 116.9(5) . . ?
C11 C12 H12 121.6 . . ?
C3 C12 H12 121.6 . . ?
C16 C13 C15 109.6(5) . . ?
C16 C13 C14 109.2(5) . . ?
C15 C13 C14 107.1(5) . . ?
C16 C13 C7 110.0(5) . . ?
C15 C13 C7 109.9(5) . . ?
C14 C13 C7 111.1(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C18 109.5(5) . . ?
C20 C17 C19 108.8(5) . . ?
C18 C17 C19 107.4(4) . . ?
C20 C17 C8 111.0(4) . . ?
C18 C17 C8 110.8(5) . . ?
C19 C17 C8 109.3(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 121.7(5) . . ?
C26 C21 N1 121.4(4) . . ?
C22 C21 N1 116.8(4) . . ?
C23 C22 C21 117.2(5) . . ?
C23 C22 C28 120.8(5) . . ?
C21 C22 C28 121.9(5) . . ?
C24 C23 C22 122.1(5) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 O1 125.6(5) . . ?
C23 C24 C25 119.8(5) . . ?
O1 C24 C25 114.6(5) . . ?
C24 C25 C26 120.9(5) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 117.9(5) . . ?
C21 C26 C43 122.3(4) . . ?
C25 C26 C43 119.6(5) . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 C29 113.7(5) . . ?
C22 C28 C36 114.5(4) . . ?
C29 C28 C36 109.8(4) . . ?
C22 C28 H28 106.1 . . ?
C29 C28 H28 106.1 . . ?
C36 C28 H28 106.1 . . ?
C30 C29 C34 118.4(7) . . ?
C30 C29 C28 122.4(7) . . ?
C34 C29 C28 119.0(7) . . ?
C29 C30 C31 119.6(7) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 121.2(8) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 121.2(8) . . ?
C31 C32 C35 122.3(9) . . ?
C33 C32 C35 116.4(8) . . ?
C32 C33 C34 117.1(8) . . ?
C32 C33 H33 121.5 . . ?
C34 C33 H33 121.5 . . ?
C29 C34 C33 122.2(7) . . ?
C29 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 115.9(5) . . ?
C37 C36 C28 123.8(5) . . ?
C41 C36 C28 120.3(5) . . ?
C36 C37 C38 121.3(6) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C39 C38 C37 121.9(6) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C40 C39 C38 117.4(6) . . ?
C40 C39 C42 120.5(6) . . ?
C38 C39 C42 122.0(6) . . ?
C39 C40 C41 120.8(6) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C36 C41 C40 122.8(5) . . ?
C36 C41 H41 118.6 . . ?
C40 C41 H41 118.6 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C51 111.6(4) . . ?
C44 C43 C26 116.3(4) . . ?
C51 C43 C26 109.4(4) . . ?
C44 C43 H43 106.2 . . ?
C51 C43 H43 106.2 . . ?
C26 C43 H43 106.2 . . ?
C45 C44 C49 116.7(5) . . ?
C45 C44 C43 124.1(5) . . ?
C49 C44 C43 119.1(5) . . ?
C44 C45 C46 120.8(6) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C47 C46 C45 122.0(6) . . ?
C47 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C46 C47 C48 117.7(6) . . ?
C46 C47 C50 122.1(7) . . ?
C48 C47 C50 120.2(7) . . ?
C47 C48 C49 120.5(6) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C44 C49 C48 122.2(6) . . ?
C44 C49 H49 118.9 . . ?
C48 C49 H49 118.9 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 C52 117.1(6) . . ?
C56 C51 C43 123.3(5) . . ?
C52 C51 C43 119.6(5) . . ?
C51 C52 C53 120.9(6) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C54 C53 C52 122.6(6) . . ?
C54 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
C55 C54 C53 115.4(7) . . ?
C55 C54 C57 121.1(7) . . ?
C53 C54 C57 123.6(7) . . ?
C54 C55 C56 122.9(7) . . ?
C54 C55 H55 118.5 . . ?
C56 C55 H55 118.5 . . ?
C51 C56 C55 120.9(6) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C63 121.2(4) . . ?
C59 C58 N2 119.2(4) . . ?
C63 C58 N2 119.3(4) . . ?
C58 C59 C60 118.6(5) . . ?
C58 C59 C65 122.1(4) . . ?
C60 C59 C65 119.2(5) . . ?
C61 C60 C59 120.4(5) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C60 C61 C62 120.5(5) . . ?
C60 C61 O2 124.0(5) . . ?
C62 C61 O2 115.5(5) . . ?
C61 C62 C63 121.0(5) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C62 C63 C58 118.3(5) . . ?
C62 C63 C80 120.1(4) . . ?
C58 C63 C80 121.6(4) . . ?
O2 C64 H64A 109.5 . . ?
O2 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O2 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C59 C65 C73 115.0(4) . . ?
C59 C65 C66 110.4(4) . . ?
C73 C65 C66 113.2(4) . . ?
C59 C65 H65 105.8 . . ?
C73 C65 H65 105.8 . . ?
C66 C65 H65 105.8 . . ?
C71 C66 C67 116.7(5) . . ?
C71 C66 C65 121.2(5) . . ?
C67 C66 C65 122.1(5) . . ?
C68 C67 C66 120.4(6) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C69 C68 C67 123.2(6) . . ?
C69 C68 H68 118.4 . . ?
C67 C68 H68 118.4 . . ?
C68 C69 C70 116.9(6) . . ?
C68 C69 C72 123.2(7) . . ?
C70 C69 C72 119.9(6) . . ?
C69 C70 C71 120.4(6) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
C66 C71 C70 122.4(5) . . ?
C66 C71 H71 118.8 . . ?
C70 C71 H71 118.8 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C78 116.4(5) . . ?
C74 C73 C65 121.9(5) . . ?
C78 C73 C65 121.6(5) . . ?
C73 C74 C75 121.6(5) . . ?
C73 C74 H74 119.2 . . ?
C75 C74 H74 119.2 . . ?
C76 C75 C74 121.4(6) . . ?
C76 C75 H75 119.3 . . ?
C74 C75 H75 119.3 . . ?
C75 C76 C77 116.6(6) . . ?
C75 C76 C79 122.2(6) . . ?
C77 C76 C79 121.2(6) . . ?
C76 C77 C78 122.5(6) . . ?
C76 C77 H77 118.8 . . ?
C78 C77 H77 118.8 . . ?
C77 C78 C73 121.5(5) . . ?
C77 C78 H78 119.3 . . ?
C73 C78 H78 119.3 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C63 C80 C81 113.4(4) . . ?
C63 C80 C88 112.3(4) . . ?
C81 C80 C88 112.5(4) . . ?
C63 C80 H80 106.0 . . ?
C81 C80 H80 106.0 . . ?
C88 C80 H80 106.0 . . ?
C86 C81 C82 117.8(5) . . ?
C86 C81 C80 120.0(6) . . ?
C82 C81 C80 122.1(5) . . ?
C81 C82 C83 120.2(6) . . ?
C81 C82 H82 119.9 . . ?
C83 C82 H82 119.9 . . ?
C84 C83 C82 121.7(7) . . ?
C84 C83 H83 119.1 . . ?
C82 C83 H83 119.1 . . ?
C85 C84 C83 118.8(7) . . ?
C85 C84 C87 120.4(8) . . ?
C83 C84 C87 120.8(8) . . ?
C84 C85 C86 119.9(7) . . ?
C84 C85 H85 120.0 . . ?
C86 C85 H85 120.0 . . ?
C81 C86 C85 121.5(6) . . ?
C81 C86 H86 119.2 . . ?
C85 C86 H86 119.2 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C93 117.2(5) . . ?
C89 C88 C80 119.8(5) . . ?
C93 C88 C80 123.0(5) . . ?
C88 C89 C90 122.3(5) . . ?
C88 C89 H89 118.9 . . ?
C90 C89 H89 118.9 . . ?
C91 C90 C89 120.4(5) . . ?
C91 C90 H90 119.8 . . ?
C89 C90 H90 119.8 . . ?
C90 C91 C92 117.8(5) . . ?
C90 C91 C94 121.4(6) . . ?
C92 C91 C94 120.8(6) . . ?
C93 C92 C91 121.4(5) . . ?
C93 C92 H92 119.3 . . ?
C91 C92 H92 119.3 . . ?
C92 C93 C88 120.8(5) . . ?
C92 C93 H93 119.6 . . ?
C88 C93 H93 119.6 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
Cl2 C95 Cl2' 47.5(7) . . ?
Cl2 C95 Cl1 106.5(6) . . ?
Cl2' C95 Cl1 117.7(9) . . ?
Cl2 C95 H95A 110.4 . . ?
Cl2' C95 H95A 130.9 . . ?
Cl1 C95 H95A 110.4 . . ?
Cl2 C95 H95B 110.4 . . ?
Cl2' C95 H95B 63.3 . . ?
Cl1 C95 H95B 110.4 . . ?
H95A C95 H95B 108.6 . . ?
Cl2 C95 H95C 68.8 . . ?
Cl2' C95 H95C 108.4 . . ?
Cl1 C95 H95C 107.5 . . ?
H95A C95 H95C 44.9 . . ?
H95B C95 H95C 140.2 . . ?
Cl2 C95 H95D 144.5 . . ?
Cl2' C95 H95D 107.8 . . ?
Cl1 C95 H95D 108.2 . . ?
H95A C95 H95D 63.3 . . ?
H95B C95 H95D 49.6 . . ?
H95C C95 H95D 106.8 . . ?

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
N2 Ni1 N1 C1 -6.5(3) . . . . ?
Br2 Ni1 N1 C1 -122.8(3) . . . . ?
Br1 Ni1 N1 C1 98.2(3) . . . . ?
N2 Ni1 N1 C21 170.7(4) . . . . ?
Br2 Ni1 N1 C21 54.4(5) . . . . ?
Br1 Ni1 N1 C21 -84.5(4) . . . . ?
N1 Ni1 N2 C2 4.9(3) . . . . ?
Br2 Ni1 N2 C2 150.8(3) . . . . ?
Br1 Ni1 N2 C2 -95.3(3) . . . . ?
N1 Ni1 N2 C58 -174.5(4) . . . . ?
Br2 Ni1 N2 C58 -28.6(4) . . . . ?
Br1 Ni1 N2 C58 85.2(3) . . . . ?
C21 N1 C1 C5 3.3(8) . . . . ?
Ni1 N1 C1 C5 -178.9(4) . . . . ?
C21 N1 C1 C2 -170.7(4) . . . . ?
Ni1 N1 C1 C2 7.1(5) . . . . ?
C58 N2 C2 C3 0.0(8) . . . . ?
Ni1 N2 C2 C3 -179.5(4) . . . . ?
C58 N2 C2 C1 176.8(4) . . . . ?
Ni1 N2 C2 C1 -2.7(5) . . . . ?
N1 C1 C2 N2 -3.2(7) . . . . ?
C5 C1 C2 N2 -178.8(4) . . . . ?
N1 C1 C2 C3 174.3(4) . . . . ?
C5 C1 C2 C3 -1.2(5) . . . . ?
N2 C2 C3 C12 4.5(10) . . . . ?
C1 C2 C3 C12 -172.5(5) . . . . ?
N2 C2 C3 C4 -179.9(5) . . . . ?
C1 C2 C3 C4 3.1(5) . . . . ?
C12 C3 C4 C9 -4.0(8) . . . . ?
C2 C3 C4 C9 179.6(4) . . . . ?
C12 C3 C4 C5 172.3(4) . . . . ?
C2 C3 C4 C5 -4.0(6) . . . . ?
C9 C4 C5 C6 3.2(8) . . . . ?
C3 C4 C5 C6 -173.2(4) . . . . ?
C9 C4 C5 C1 179.6(4) . . . . ?
C3 C4 C5 C1 3.2(6) . . . . ?
N1 C1 C5 C6 0.0(10) . . . . ?
C2 C1 C5 C6 174.5(5) . . . . ?
N1 C1 C5 C4 -175.6(5) . . . . ?
C2 C1 C5 C4 -1.1(5) . . . . ?
C4 C5 C6 C7 -2.1(7) . . . . ?
C1 C5 C6 C7 -177.2(5) . . . . ?
C5 C6 C7 C8 -14.5(7) . . . . ?
C5 C6 C7 C13 114.2(6) . . . . ?
C6 C7 C8 C9 28.4(6) . . . . ?
C13 C7 C8 C9 -100.6(5) . . . . ?
C6 C7 C8 C17 -97.0(5) . . . . ?
C13 C7 C8 C17 134.1(5) . . . . ?
C3 C4 C9 C10 7.0(8) . . . . ?
C5 C4 C9 C10 -169.1(5) . . . . ?
C3 C4 C9 C8 -170.5(4) . . . . ?
C5 C4 C9 C8 13.5(7) . . . . ?
C7 C8 C9 C4 -28.8(6) . . . . ?
C17 C8 C9 C4 97.4(6) . . . . ?
C7 C8 C9 C10 154.0(5) . . . . ?
C17 C8 C9 C10 -79.8(7) . . . . ?
C4 C9 C10 C11 -5.0(8) . . . . ?
C8 C9 C10 C11 172.3(5) . . . . ?
C9 C10 C11 C12 0.3(9) . . . . ?
C10 C11 C12 C3 2.9(8) . . . . ?
C4 C3 C12 C11 -1.0(7) . . . . ?
C2 C3 C12 C11 174.1(5) . . . . ?
C6 C7 C13 C16 -79.3(6) . . . . ?
C8 C7 C13 C16 50.8(6) . . . . ?
C6 C7 C13 C15 160.0(5) . . . . ?
C8 C7 C13 C15 -69.9(6) . . . . ?
C6 C7 C13 C14 41.7(6) . . . . ?
C8 C7 C13 C14 171.8(4) . . . . ?
C9 C8 C17 C20 -61.9(6) . . . . ?
C7 C8 C17 C20 65.0(6) . . . . ?
C9 C8 C17 C18 176.2(4) . . . . ?
C7 C8 C17 C18 -57.0(6) . . . . ?
C9 C8 C17 C19 58.1(6) . . . . ?
C7 C8 C17 C19 -175.1(4) . . . . ?
C1 N1 C21 C26 -94.4(6) . . . . ?
Ni1 N1 C21 C26 88.5(5) . . . . ?
C1 N1 C21 C22 84.5(6) . . . . ?
Ni1 N1 C21 C22 -92.6(5) . . . . ?
C26 C21 C22 C23 5.6(7) . . . . ?
N1 C21 C22 C23 -173.3(4) . . . . ?
C26 C21 C22 C28 -170.2(5) . . . . ?
N1 C21 C22 C28 10.9(7) . . . . ?
C21 C22 C23 C24 -1.1(8) . . . . ?
C28 C22 C23 C24 174.7(5) . . . . ?
C22 C23 C24 O1 177.8(5) . . . . ?
C22 C23 C24 C25 -4.0(8) . . . . ?
C27 O1 C24 C23 -1.5(8) . . . . ?
C27 O1 C24 C25 -179.9(5) . . . . ?
C23 C24 C25 C26 4.8(8) . . . . ?
O1 C24 C25 C26 -176.8(5) . . . . ?
C22 C21 C26 C25 -4.8(7) . . . . ?
N1 C21 C26 C25 174.1(4) . . . . ?
C22 C21 C26 C43 170.8(5) . . . . ?
N1 C21 C26 C43 -10.3(7) . . . . ?
C24 C25 C26 C21 -0.4(8) . . . . ?
C24 C25 C26 C43 -176.1(5) . . . . ?
C23 C22 C28 C29 -95.6(6) . . . . ?
C21 C22 C28 C29 80.0(6) . . . . ?
C23 C22 C28 C36 31.6(7) . . . . ?
C21 C22 C28 C36 -152.7(5) . . . . ?
C22 C28 C29 C30 24.6(8) . . . . ?
C36 C28 C29 C30 -105.0(6) . . . . ?
C22 C28 C29 C34 -159.7(5) . . . . ?
C36 C28 C29 C34 70.6(7) . . . . ?
C34 C29 C30 C31 -1.0(9) . . . . ?
C28 C29 C30 C31 174.7(5) . . . . ?
C29 C30 C31 C32 0.9(10) . . . . ?
C30 C31 C32 C33 2.0(11) . . . . ?
C30 C31 C32 C35 179.3(5) . . . . ?
C31 C32 C33 C34 -4.4(11) . . . . ?
C35 C32 C33 C34 178.1(5) . . . . ?
C30 C29 C34 C33 -1.6(9) . . . . ?
C28 C29 C34 C33 -177.4(5) . . . . ?
C32 C33 C34 C29 4.3(9) . . . . ?
C22 C28 C36 C37 -87.3(6) . . . . ?
C29 C28 C36 C37 41.9(8) . . . . ?
C22 C28 C36 C41 94.6(6) . . . . ?
C29 C28 C36 C41 -136.2(6) . . . . ?
C41 C36 C37 C38 -1.8(8) . . . . ?
C28 C36 C37 C38 179.9(5) . . . . ?
C36 C37 C38 C39 2.4(9) . . . . ?
C37 C38 C39 C40 -1.4(9) . . . . ?
C37 C38 C39 C42 -179.4(5) . . . . ?
C38 C39 C40 C41 0.0(9) . . . . ?
C42 C39 C40 C41 178.1(5) . . . . ?
C37 C36 C41 C40 0.5(8) . . . . ?
C28 C36 C41 C40 178.8(5) . . . . ?
C39 C40 C41 C36 0.5(9) . . . . ?
C21 C26 C43 C44 102.2(6) . . . . ?
C25 C26 C43 C44 -82.3(6) . . . . ?
C21 C26 C43 C51 -130.1(5) . . . . ?
C25 C26 C43 C51 45.4(6) . . . . ?
C51 C43 C44 C45 -89.4(6) . . . . ?
C26 C43 C44 C45 37.2(7) . . . . ?
C51 C43 C44 C49 86.8(6) . . . . ?
C26 C43 C44 C49 -146.6(5) . . . . ?
C49 C44 C45 C46 -2.7(8) . . . . ?
C43 C44 C45 C46 173.7(5) . . . . ?
C44 C45 C46 C47 2.9(9) . . . . ?
C45 C46 C47 C48 -1.7(10) . . . . ?
C45 C46 C47 C50 177.9(6) . . . . ?
C46 C47 C48 C49 0.4(10) . . . . ?
C50 C47 C48 C49 -179.1(6) . . . . ?
C45 C44 C49 C48 1.5(8) . . . . ?
C43 C44 C49 C48 -175.0(5) . . . . ?
C47 C48 C49 C44 -0.4(10) . . . . ?
C44 C43 C51 C56 18.2(7) . . . . ?
C26 C43 C51 C56 -112.1(6) . . . . ?
C44 C43 C51 C52 -159.7(5) . . . . ?
C26 C43 C51 C52 70.1(6) . . . . ?
C56 C51 C52 C53 3.9(9) . . . . ?
C43 C51 C52 C53 -178.1(5) . . . . ?
C51 C52 C53 C54 -2.7(10) . . . . ?
C52 C53 C54 C55 1.4(10) . . . . ?
C52 C53 C54 C57 -178.5(6) . . . . ?
C53 C54 C55 C56 -1.5(11) . . . . ?
C57 C54 C55 C56 178.4(6) . . . . ?
C52 C51 C56 C55 -4.0(9) . . . . ?
C43 C51 C56 C55 178.1(6) . . . . ?
C54 C55 C56 C51 2.9(11) . . . . ?
C2 N2 C58 C59 -93.8(6) . . . . ?
Ni1 N2 C58 C59 85.6(5) . . . . ?
C2 N2 C58 C63 92.5(6) . . . . ?
Ni1 N2 C58 C63 -88.1(5) . . . . ?
C63 C58 C59 C60 -2.3(7) . . . . ?
N2 C58 C59 C60 -175.9(4) . . . . ?
C63 C58 C59 C65 -178.0(4) . . . . ?
N2 C58 C59 C65 8.4(7) . . . . ?
C58 C59 C60 C61 1.9(7) . . . . ?
C65 C59 C60 C61 177.8(5) . . . . ?
C59 C60 C61 C62 -1.8(8) . . . . ?
C59 C60 C61 O2 178.1(4) . . . . ?
C64 O2 C61 C60 -7.6(7) . . . . ?
C64 O2 C61 C62 172.4(4) . . . . ?
C60 C61 C62 C63 2.0(8) . . . . ?
O2 C61 C62 C63 -177.9(4) . . . . ?
C61 C62 C63 C58 -2.3(7) . . . . ?
C61 C62 C63 C80 179.0(5) . . . . ?
C59 C58 C63 C62 2.5(7) . . . . ?
N2 C58 C63 C62 176.0(4) . . . . ?
C59 C58 C63 C80 -178.9(4) . . . . ?
N2 C58 C63 C80 -5.3(7) . . . . ?
C58 C59 C65 C73 -142.7(5) . . . . ?
C60 C59 C65 C73 41.5(7) . . . . ?
C58 C59 C65 C66 87.7(6) . . . . ?
C60 C59 C65 C66 -88.0(5) . . . . ?
C59 C65 C66 C71 -125.7(5) . . . . ?
C73 C65 C66 C71 103.8(5) . . . . ?
C59 C65 C66 C67 53.4(6) . . . . ?
C73 C65 C66 C67 -77.1(6) . . . . ?
C71 C66 C67 C68 0.4(8) . . . . ?
C65 C66 C67 C68 -178.8(5) . . . . ?
C66 C67 C68 C69 1.0(10) . . . . ?
C67 C68 C69 C70 -2.2(9) . . . . ?
C67 C68 C69 C72 177.9(5) . . . . ?
C68 C69 C70 C71 2.1(9) . . . . ?
C72 C69 C70 C71 -178.1(5) . . . . ?
C67 C66 C71 C70 -0.5(8) . . . . ?
C65 C66 C71 C70 178.7(4) . . . . ?
C69 C70 C71 C66 -0.8(8) . . . . ?
C59 C65 C73 C74 -146.5(5) . . . . ?
C66 C65 C73 C74 -18.3(7) . . . . ?
C59 C65 C73 C78 38.1(7) . . . . ?
C66 C65 C73 C78 166.3(5) . . . . ?
C78 C73 C74 C75 2.8(9) . . . . ?
C65 C73 C74 C75 -172.8(5) . . . . ?
C73 C74 C75 C76 -2.1(10) . . . . ?
C74 C75 C76 C77 -0.6(10) . . . . ?
C74 C75 C76 C79 179.1(6) . . . . ?
C75 C76 C77 C78 2.5(10) . . . . ?
C79 C76 C77 C78 -177.2(5) . . . . ?
C76 C77 C78 C73 -1.8(10) . . . . ?
C74 C73 C78 C77 -0.9(9) . . . . ?
C65 C73 C78 C77 174.7(5) . . . . ?
C62 C63 C80 C81 91.8(5) . . . . ?
C58 C63 C80 C81 -86.8(6) . . . . ?
C62 C63 C80 C88 -37.1(6) . . . . ?
C58 C63 C80 C88 144.3(5) . . . . ?
C63 C80 C81 C86 142.5(5) . . . . ?
C88 C80 C81 C86 -88.7(6) . . . . ?
C63 C80 C81 C82 -40.8(7) . . . . ?
C88 C80 C81 C82 88.0(6) . . . . ?
C86 C81 C82 C83 0.1(8) . . . . ?
C80 C81 C82 C83 -176.7(5) . . . . ?
C81 C82 C83 C84 0.6(9) . . . . ?
C82 C83 C84 C85 -0.4(10) . . . . ?
C82 C83 C84 C87 179.4(5) . . . . ?
C83 C84 C85 C86 -0.5(10) . . . . ?
C87 C84 C85 C86 179.7(5) . . . . ?
C82 C81 C86 C85 -0.9(8) . . . . ?
C80 C81 C86 C85 175.9(5) . . . . ?
C84 C85 C86 C81 1.2(10) . . . . ?
C63 C80 C88 C89 -58.9(6) . . . . ?
C81 C80 C88 C89 171.7(5) . . . . ?
C63 C80 C88 C93 120.9(5) . . . . ?
C81 C80 C88 C93 -8.5(7) . . . . ?
C93 C88 C89 C90 0.5(8) . . . . ?
C80 C88 C89 C90 -179.8(5) . . . . ?
C88 C89 C90 C91 0.1(9) . . . . ?
C89 C90 C91 C92 0.8(9) . . . . ?
C89 C90 C91 C94 -179.2(5) . . . . ?
C90 C91 C92 C93 -2.4(9) . . . . ?
C94 C91 C92 C93 177.6(5) . . . . ?
C91 C92 C93 C88 3.1(9) . . . . ?
C89 C88 C93 C92 -2.0(8) . . . . ?
C80 C88 C93 C92 178.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.067
####################################################################### 
# 
# 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_211114d_sq
_database_code_depnum_ccdc_archive 'CCDC 2280680'
loop_
_audit_author_name
_audit_author_address
weizhao
;Qufu Normal University 
China
;
_audit_update_record             
;
2023-07-11 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C95 H97 Cl N2 O2 Pd'
_chemical_formula_weight         1440.59

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'
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                   13.7030(13)
_cell_length_b                   16.3525(15)
_cell_length_c                   18.4107(17)
_cell_angle_alpha                86.973(3)
_cell_angle_beta                 74.385(2)
_cell_angle_gamma                86.344(3)
_cell_volume                     3962.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3821
_cell_measurement_theta_min      2.404
_cell_measurement_theta_max      22.152

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.318
_shelx_estimated_absorpt_T_min   0.875
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8755
_exptl_absorpt_correction_T_max  0.9363
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19253
_diffrn_reflns_av_unetI/netI     0.1830
_diffrn_reflns_av_R_equivalents  0.1415
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.036
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             13602
_reflns_number_gt                6181
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0422P)²+39.5620P] 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         13602
_refine_ls_number_parameters     911
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.2264
_refine_ls_R_factor_gt           0.1430
_refine_ls_wR_factor_ref         0.3169
_refine_ls_wR_factor_gt          0.2882
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.078
_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 0.65832(7) 0.81492(6) 0.24430(5) 0.0519(3) Uani 1 1 d D U . . .
Cl1 Cl 0.4922(3) 0.8043(6) 0.2574(4) 0.0469(12) Uani 0.828(8) 1 d . . P A 1
Cl1' Cl 0.6567(12) 0.9296(13) 0.2052(13) 0.0469(12) Uani 0.172(8) 1 d . . P A 2
N1 N 0.8088(7) 0.8173(5) 0.2411(5) 0.0468(13) Uani 1 1 d . U . . .
N2 N 0.6863(5) 0.6932(4) 0.2783(3) 0.0194(15) Uani 1 1 d . U . . .
O1 O 1.0277(8) 1.0881(6) 0.2151(5) 0.092(3) Uani 1 1 d . . . . .
O2 O 0.3830(7) 0.4790(6) 0.3335(5) 0.084(3) Uani 1 1 d . . . . .
C1 C 0.8472(7) 0.7447(6) 0.2570(5) 0.035(2) Uani 1 1 d . . . . .
C2 C 0.7753(7) 0.6768(6) 0.2730(5) 0.031(2) Uani 1 1 d . . . . .
C3 C 0.8379(6) 0.6056(5) 0.2845(5) 0.038(2) Uani 1 1 d D . . . .
C4 C 0.9332(7) 0.6294(6) 0.2753(5) 0.047(3) Uani 1 1 d D . . . .
C5 C 0.9427(7) 0.7153(6) 0.2606(5) 0.034(2) Uani 1 1 d . . . . .
C6 C 1.0264(8) 0.7490(6) 0.2589(6) 0.047(3) Uani 1 1 d . . . . .
H6 H 1.028511 0.805696 0.252826 0.056 Uiso 1 1 calc R U . . .
C7 C 1.1169(9) 0.7018(7) 0.2662(7) 0.059(3) Uani 1 1 d . . . . .
H7 H 1.173236 0.722373 0.225748 0.071 Uiso 1 1 calc R U . . .
C8 C 1.1163(9) 0.6061(7) 0.2545(7) 0.063(3) Uani 1 1 d . . . . .
H8 H 1.155894 0.577083 0.285902 0.076 Uiso 1 1 calc R U . . .
C9 C 1.0119(7) 0.5755(6) 0.2774(5) 0.042(3) Uani 1 1 d D . . . .
C10 C 0.9893(8) 0.4971(6) 0.3046(7) 0.063(3) Uani 1 1 d D . . . .
H10 H 1.038911 0.460482 0.315138 0.075 Uiso 1 1 calc R U . . .
C11 C 0.8916(8) 0.4744(7) 0.3156(7) 0.059(3) Uani 1 1 d D . . . .
H11 H 0.877673 0.420182 0.330273 0.071 Uiso 1 1 calc R U . . .
C12 C 0.8134(8) 0.5266(6) 0.3064(6) 0.054(3) Uani 1 1 d D . . . .
H12 H 0.747806 0.509441 0.314449 0.065 Uiso 1 1 calc R U . . .
C13 C 1.1424(11) 0.7167(9) 0.3415(9) 0.082(4) Uani 1 1 d . . . . .
C14 C 1.1463(12) 0.8067(9) 0.3471(9) 0.103(6) Uani 1 1 d . . . . .
H14A H 1.081173 0.832611 0.347901 0.154 Uiso 1 1 calc R U . . .
H14B H 1.163659 0.817849 0.392589 0.154 Uiso 1 1 calc R U . . .
H14C H 1.196547 0.827636 0.304311 0.154 Uiso 1 1 calc R U . . .
C15 C 1.0652(13) 0.6835(10) 0.4071(8) 0.102(5) Uani 1 1 d . . . . .
H15A H 0.999686 0.708572 0.407702 0.152 Uiso 1 1 calc R U . . .
H15B H 1.063895 0.625260 0.403452 0.152 Uiso 1 1 calc R U . . .
H15C H 1.081791 0.695117 0.452847 0.152 Uiso 1 1 calc R U . . .
C16 C 1.2434(11) 0.6784(11) 0.3404(10) 0.107(6) Uani 1 1 d . . . . .
H16A H 1.293219 0.700101 0.297734 0.161 Uiso 1 1 calc R U . . .
H16B H 1.260184 0.689994 0.385990 0.161 Uiso 1 1 calc R U . . .
H16C H 1.242287 0.620137 0.336594 0.161 Uiso 1 1 calc R U . . .
C17 C 1.1670(10) 0.5847(9) 0.1697(9) 0.074(4) Uani 1 1 d . . . . .
C18 C 1.2747(12) 0.6072(10) 0.1505(9) 0.109(5) Uani 1 1 d . U . . .
H18A H 1.307875 0.579391 0.185152 0.163 Uiso 1 1 calc R U . . .
H18B H 1.308377 0.591450 0.100013 0.163 Uiso 1 1 calc R U . . .
H18C H 1.277288 0.665414 0.153770 0.163 Uiso 1 1 calc R U . . .
C19 C 1.1660(11) 0.4934(8) 0.1657(9) 0.089(5) Uani 1 1 d . . . . .
H19A H 1.200747 0.467268 0.200265 0.134 Uiso 1 1 calc R U . . .
H19B H 1.097138 0.477228 0.179033 0.134 Uiso 1 1 calc R U . . .
H19C H 1.199529 0.477303 0.115355 0.134 Uiso 1 1 calc R U . . .
C20 C 1.1165(12) 0.6249(10) 0.1195(8) 0.089(5) Uani 1 1 d . . . . .
H20A H 1.047252 0.609635 0.132788 0.134 Uiso 1 1 calc R U . . .
H20B H 1.118407 0.683121 0.122701 0.134 Uiso 1 1 calc R U . . .
H20C H 1.149495 0.609157 0.068944 0.134 Uiso 1 1 calc R U . . .
C21 C 0.8668(7) 0.8855(6) 0.2324(6) 0.039(2) Uani 1 1 d . . . . .
C22 C 0.8471(8) 0.9387(7) 0.2892(5) 0.048(3) Uani 1 1 d . . . . .
C23 C 0.9054(8) 1.0038(6) 0.2800(6) 0.051(3) Uani 1 1 d . . . . .
H23 H 0.895754 1.039568 0.319285 0.061 Uiso 1 1 calc R U . . .
C24 C 0.9765(9) 1.0181(7) 0.2160(7) 0.057(3) Uani 1 1 d . . . . .
C25 C 0.9948(9) 0.9680(7) 0.1570(6) 0.058(3) Uani 1 1 d . . . . .
H25 H 1.044510 0.979345 0.112663 0.070 Uiso 1 1 calc R U . . .
C26 C 0.9375(8) 0.8992(6) 0.1640(5) 0.042(3) Uani 1 1 d . . . . .
C27 C 1.1120(13) 1.0990(10) 0.1592(9) 0.109(6) Uani 1 1 d . . . . .
H27A H 1.140066 1.149750 0.165171 0.163 Uiso 1 1 calc R U . . .
H27B H 1.160697 1.054493 0.160812 0.163 Uiso 1 1 calc R U . . .
H27C H 1.095794 1.100570 0.111556 0.163 Uiso 1 1 calc R U . . .
C28 C 0.7656(8) 0.9277(7) 0.3600(6) 0.048(3) Uani 1 1 d . . . . .
H28 H 0.745529 0.871046 0.361310 0.057 Uiso 1 1 calc R U . . .
C29 C 0.8083(9) 0.9345(7) 0.4279(6) 0.050(3) Uani 1 1 d . . . . .
C30 C 0.7811(10) 0.9980(8) 0.4738(7) 0.063(3) Uani 1 1 d . . . . .
H30 H 0.732870 1.038223 0.466899 0.075 Uiso 1 1 calc R U . . .
C31 C 0.8267(12) 1.0014(10) 0.5308(8) 0.079(4) Uani 1 1 d . . . . .
H31 H 0.815158 1.048809 0.558296 0.095 Uiso 1 1 calc R U . . .
C32 C 0.8845(12) 0.9437(9) 0.5491(7) 0.070(4) Uani 1 1 d . . . . .
C33 C 0.9107(12) 0.8771(9) 0.5031(8) 0.078(4) Uani 1 1 d . . . . .
H33 H 0.955946 0.835688 0.512556 0.094 Uiso 1 1 calc R U . . .
C34 C 0.8693(11) 0.8727(8) 0.4438(7) 0.068(4) Uani 1 1 d . . . . .
H34 H 0.883441 0.826691 0.414299 0.082 Uiso 1 1 calc R U . . .
C35 C 0.9324(13) 0.9482(11) 0.6104(8) 0.104(6) Uani 1 1 d . . . . .
H35A H 0.972058 0.898292 0.613937 0.156 Uiso 1 1 calc R U . . .
H35B H 0.975625 0.993673 0.600705 0.156 Uiso 1 1 calc R U . . .
H35C H 0.881041 0.955487 0.657081 0.156 Uiso 1 1 calc R U . . .
C36 C 0.6744(8) 0.9796(7) 0.3637(6) 0.055(3) Uani 1 1 d D . . . .
C37 C 0.6782(9) 1.0589(7) 0.3350(7) 0.067(4) Uani 1 1 d D . . . .
H37 H 0.739891 1.079188 0.307963 0.081 Uiso 1 1 calc R U . . .
C38 C 0.5907(10) 1.1083(8) 0.3460(8) 0.080(4) Uani 1 1 d D . . . .
H38 H 0.596289 1.163034 0.329688 0.096 Uiso 1 1 calc R U . . .
C39 C 0.4954(11) 1.0814(10) 0.3798(8) 0.087(5) Uani 1 1 d D . . . .
C40 C 0.4961(10) 1.0008(9) 0.4058(7) 0.082(4) Uani 1 1 d D . . . .
H40 H 0.434074 0.979529 0.430619 0.098 Uiso 1 1 calc R U . . .
C41 C 0.5808(8) 0.9500(8) 0.3980(6) 0.070(4) Uani 1 1 d D . . . .
H41 H 0.575288 0.895727 0.415738 0.084 Uiso 1 1 calc R U . . .
C42 C 0.4028(13) 1.1328(12) 0.3919(10) 0.125(7) Uani 1 1 d . . . . .
H42A H 0.345975 1.100859 0.416362 0.187 Uiso 1 1 calc R U . . .
H42B H 0.406214 1.177134 0.423256 0.187 Uiso 1 1 calc R U . . .
H42C H 0.394986 1.154625 0.344277 0.187 Uiso 1 1 calc R U . . .
C43 C 0.9553(9) 0.8437(6) 0.0993(6) 0.050(3) Uani 1 1 d . . . . .
H43 H 0.954944 0.787977 0.121617 0.060 Uiso 1 1 calc R U . . .
C44 C 1.0553(9) 0.8495(7) 0.0445(7) 0.054(3) Uani 1 1 d . . . . .
C45 C 1.1432(10) 0.8395(8) 0.0651(7) 0.066(4) Uani 1 1 d . . . . .
H45 H 1.139532 0.832279 0.116204 0.080 Uiso 1 1 calc R U . . .
C46 C 1.2364(12) 0.8395(10) 0.0152(10) 0.096(5) Uani 1 1 d . . . . .
H46 H 1.294877 0.829174 0.031301 0.115 Uiso 1 1 calc R U . . .
C47 C 1.2419(13) 0.8551(9) -0.0597(10) 0.086(5) Uani 1 1 d . . . . .
C48 C 1.1584(13) 0.8644(9) -0.0806(8) 0.084(5) Uani 1 1 d . . . . .
H48 H 1.162729 0.871598 -0.131832 0.101 Uiso 1 1 calc R U . . .
C49 C 1.0648(11) 0.8638(8) -0.0307(7) 0.070(4) Uani 1 1 d . . . . .
H49 H 1.007090 0.873273 -0.047920 0.084 Uiso 1 1 calc R U . . .
C50 C 1.3449(13) 0.8599(12) -0.1147(11) 0.149(9) Uani 1 1 d . . . . .
H50A H 1.396270 0.851448 -0.087958 0.223 Uiso 1 1 calc R U . . .
H50B H 1.353705 0.818265 -0.151092 0.223 Uiso 1 1 calc R U . . .
H50C H 1.350670 0.912874 -0.139990 0.223 Uiso 1 1 calc R U . . .
C51 C 0.8704(8) 0.8512(7) 0.0682(6) 0.045(3) Uani 1 1 d . . . . .
C52 C 0.8314(10) 0.9258(8) 0.0457(6) 0.060(3) Uani 1 1 d . . . . .
H52 H 0.860355 0.974427 0.050594 0.072 Uiso 1 1 calc R U . . .
C53 C 0.7535(11) 0.9266(9) 0.0175(7) 0.072(4) Uani 1 1 d . . . . .
H53 H 0.727646 0.978006 0.005575 0.086 Uiso 1 1 calc R U . . .
C54 C 0.7067(13) 0.8625(11) 0.0036(8) 0.083(4) Uani 1 1 d . . . . .
C55 C 0.7494(12) 0.7877(10) 0.0219(9) 0.083(5) Uani 1 1 d . . . . .
H55 H 0.724513 0.739193 0.011755 0.100 Uiso 1 1 calc R U . . .
C56 C 0.8224(11) 0.7851(8) 0.0526(7) 0.067(4) Uani 1 1 d . . . . .
H56 H 0.845978 0.733407 0.065880 0.080 Uiso 1 1 calc R U . . .
C57 C 0.6197(13) 0.8686(12) -0.0274(10) 0.118(7) Uani 1 1 d . . . . .
H57A H 0.599191 0.814555 -0.032359 0.177 Uiso 1 1 calc R U . . .
H57B H 0.564824 0.898949 0.005646 0.177 Uiso 1 1 calc R U . . .
H57C H 0.637665 0.896206 -0.076135 0.177 Uiso 1 1 calc R U . . .
C58 C 0.6134(7) 0.6304(6) 0.2886(6) 0.044(3) Uani 1 1 d . . . . .
C59 C 0.5459(8) 0.6281(6) 0.3592(6) 0.041(3) Uani 1 1 d . . . . .
C60 C 0.4725(8) 0.5752(7) 0.3713(6) 0.050(3) Uani 1 1 d . . . . .
H60 H 0.426883 0.571803 0.418848 0.060 Uiso 1 1 calc R U . . .
C61 C 0.4615(9) 0.5265(7) 0.3176(6) 0.057(3) Uani 1 1 d . . . . .
C62 C 0.5291(8) 0.5332(7) 0.2466(6) 0.051(3) Uani 1 1 d . . . . .
H62 H 0.522038 0.501285 0.208194 0.061 Uiso 1 1 calc R U . . .
C63 C 0.6037(8) 0.5844(6) 0.2326(6) 0.045(3) Uani 1 1 d . . . . .
C64 C 0.3875(13) 0.4129(10) 0.2905(9) 0.116(7) Uani 1 1 d . . . . .
H64A H 0.326001 0.384308 0.308357 0.174 Uiso 1 1 calc R U . . .
H64B H 0.395424 0.431001 0.238905 0.174 Uiso 1 1 calc R U . . .
H64C H 0.444239 0.376765 0.294002 0.174 Uiso 1 1 calc R U . . .
C65 C 0.5593(8) 0.6798(6) 0.4182(6) 0.042(3) Uani 1 1 d . . . . .
H65 H 0.580193 0.732775 0.393351 0.050 Uiso 1 1 calc R U . . .
C66 C 0.6390(8) 0.6490(6) 0.4502(5) 0.051(3) Uani 1 1 d D . . . .
C67 C 0.6562(9) 0.5667(6) 0.4637(6) 0.059(3) Uani 1 1 d D . . . .
H67 H 0.614440 0.529920 0.451500 0.071 Uiso 1 1 calc R U . . .
C68 C 0.7317(9) 0.5369(8) 0.4940(6) 0.063(3) Uani 1 1 d D . . . .
H68 H 0.741784 0.480517 0.500878 0.076 Uiso 1 1 calc R U . . .
C69 C 0.7933(10) 0.5887(8) 0.5146(7) 0.073(4) Uani 1 1 d D . . . .
C70 C 0.7786(10) 0.6712(8) 0.5003(7) 0.078(4) Uani 1 1 d D . . . .
H70 H 0.821082 0.707833 0.511687 0.093 Uiso 1 1 calc R U . . .
C71 C 0.7024(8) 0.6998(7) 0.4696(6) 0.055(3) Uani 1 1 d D . . . .
H71 H 0.693170 0.756023 0.461592 0.066 Uiso 1 1 calc R U . . .
C72 C 0.8722(14) 0.5587(12) 0.5468(10) 0.124(7) Uani 1 1 d . . . . .
H72A H 0.906902 0.603889 0.557490 0.186 Uiso 1 1 calc R U . . .
H72B H 0.843915 0.527986 0.592811 0.186 Uiso 1 1 calc R U . . .
H72C H 0.919273 0.523746 0.512039 0.186 Uiso 1 1 calc R U . . .
C73 C 0.4610(9) 0.6974(7) 0.4784(7) 0.059(3) Uani 1 1 d . . . . .
C74 C 0.4368(10) 0.6563(7) 0.5472(7) 0.065(4) Uani 1 1 d . . . . .
H74 H 0.481290 0.615562 0.558795 0.078 Uiso 1 1 calc R U . . .
C75 C 0.3494(11) 0.6750(9) 0.5974(8) 0.081(4) Uani 1 1 d . . . . .
H75 H 0.333965 0.646732 0.643954 0.097 Uiso 1 1 calc R U . . .
C76 C 0.2834(11) 0.7324(9) 0.5834(10) 0.079(4) Uani 1 1 d . . . . .
C77 C 0.3078(11) 0.7742(8) 0.5163(9) 0.075(4) Uani 1 1 d . . . . .
H77 H 0.263778 0.816632 0.506909 0.090 Uiso 1 1 calc R U . . .
C78 C 0.3937(10) 0.7564(8) 0.4624(8) 0.066(4) Uani 1 1 d . . . . .
H78 H 0.407036 0.783577 0.415442 0.079 Uiso 1 1 calc R U . . .
C79 C 0.1853(12) 0.7549(11) 0.6423(10) 0.124(7) Uani 1 1 d . . . . .
H79A H 0.147723 0.797426 0.621808 0.185 Uiso 1 1 calc R U . . .
H79B H 0.145441 0.707484 0.655984 0.185 Uiso 1 1 calc R U . . .
H79C H 0.200732 0.773919 0.686139 0.185 Uiso 1 1 calc R U . . .
C80 C 0.6771(8) 0.5889(7) 0.1547(6) 0.049(3) Uani 1 1 d . . . . .
H80 H 0.712497 0.639571 0.152281 0.059 Uiso 1 1 calc R U . . .
C81 C 0.7546(8) 0.5240(7) 0.1417(6) 0.052(3) Uani 1 1 d . . . . .
C82 C 0.8501(10) 0.5360(9) 0.1097(7) 0.074(4) Uani 1 1 d . . . . .
H82 H 0.868214 0.589753 0.096725 0.089 Uiso 1 1 calc R U . . .
C83 C 0.9225(11) 0.4778(10) 0.0945(8) 0.088(5) Uani 1 1 d . U . . .
H83 H 0.987931 0.491177 0.068323 0.106 Uiso 1 1 calc R U . . .
C84 C 0.9031(13) 0.3971(11) 0.1168(10) 0.094(5) Uani 1 1 d . U . . .
C85 C 0.8051(14) 0.3820(9) 0.1461(10) 0.098(5) Uani 1 1 d . . . . .
H85 H 0.787084 0.327933 0.156685 0.118 Uiso 1 1 calc R U . . .
C86 C 0.7312(12) 0.4429(9) 0.1610(8) 0.086(5) Uani 1 1 d . . . . .
H86 H 0.664492 0.430237 0.184191 0.103 Uiso 1 1 calc R U . . .
C87 C 0.9844(15) 0.3331(12) 0.0996(11) 0.136(7) Uani 1 1 d . . . . .
H87A H 1.048192 0.357748 0.079124 0.205 Uiso 1 1 calc R U . . .
H87B H 0.985978 0.301950 0.145048 0.205 Uiso 1 1 calc R U . . .
H87C H 0.972352 0.297405 0.063523 0.205 Uiso 1 1 calc R U . . .
C88 C 0.6199(8) 0.6005(6) 0.1000(6) 0.058(3) Uani 1 1 d D . . . .
C89 C 0.5464(8) 0.6625(7) 0.1058(7) 0.066(4) Uani 1 1 d D . . . .
H89 H 0.530125 0.693877 0.148533 0.079 Uiso 1 1 calc R U . . .
C90 C 0.4956(10) 0.6807(8) 0.0515(6) 0.076(4) Uani 1 1 d D . . . .
H90 H 0.446854 0.723883 0.057886 0.091 Uiso 1 1 calc R U . . .
C91 C 0.5168(10) 0.6350(8) -0.0126(7) 0.076(4) Uani 1 1 d D . . . .
C92 C 0.5901(11) 0.5725(10) -0.0175(8) 0.099(5) Uani 1 1 d D . . . .
H92 H 0.603758 0.538988 -0.058710 0.119 Uiso 1 1 calc R U . . .
C93 C 0.6442(11) 0.5566(8) 0.0349(6) 0.082(4) Uani 1 1 d D . . . .
H93 H 0.697002 0.516580 0.026622 0.098 Uiso 1 1 calc R U . . .
C94 C 0.4662(15) 0.6507(12) -0.0682(9) 0.120(7) Uani 1 1 d . . . . .
H94A H 0.418308 0.696400 -0.054599 0.179 Uiso 1 1 calc R U . . .
H94B H 0.514365 0.663289 -0.115363 0.179 Uiso 1 1 calc R U . . .
H94C H 0.431066 0.603211 -0.073104 0.179 Uiso 1 1 calc R U . . .
C95 C 0.6294(13) 0.9329(11) 0.2023(11) 0.0469(12) Uani 0.828(8) 1 d . . P A 1
H95A H 0.559669 0.939246 0.201050 0.070 Uiso 0.828(8) 1 calc R U P A 1
H95B H 0.642549 0.972880 0.234331 0.070 Uiso 0.828(8) 1 calc R U P A 1
H95C H 0.672573 0.940706 0.152132 0.070 Uiso 0.828(8) 1 calc R U P A 1
C95' C 0.499(2) 0.805(13) 0.269(10) 0.0469(12) Uani 0.172(8) 1 d D . P A 2
H95D H 0.482325 0.750579 0.289596 0.070 Uiso 0.172(8) 1 calc R U P A 2
H95E H 0.465470 0.844550 0.304727 0.070 Uiso 0.172(8) 1 calc R U P A 2
H95F H 0.478117 0.813795 0.223326 0.070 Uiso 0.172(8) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1' 1.97(2) . ?
Pd1 N1 2.050(9) . ?
Pd1 C95 2.095(17) . ?
Pd1 N2 2.098(7) . ?
Pd1 C95' 2.119(10) . ?
Pd1 Cl1 2.241(3) . ?
N1 C1 1.318(12) . ?
N1 C21 1.388(12) . ?
N2 C2 1.211(11) . ?
N2 C58 1.448(11) . ?
O1 C27 1.339(15) . ?
O1 C24 1.377(13) . ?
O2 C61 1.326(12) . ?
O2 C64 1.362(15) . ?
C1 C5 1.384(13) . ?
C1 C2 1.496(13) . ?
C2 C3 1.442(13) . ?
C3 C4 1.351(8) . ?
C3 C12 1.368(8) . ?
C4 C9 1.355(8) . ?
C4 C5 1.424(13) . ?
C5 C6 1.295(13) . ?
C6 C7 1.452(15) . ?
C6 H6 0.9300 . ?
C7 C13 1.554(18) . ?
C7 C8 1.590(15) . ?
C7 H7 0.9800 . ?
C8 C9 1.491(14) . ?
C8 C17 1.577(18) . ?
C8 H8 0.9800 . ?
C9 C10 1.374(8) . ?
C10 C11 1.371(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C16 1.477(19) . ?
C13 C15 1.480(19) . ?
C13 C14 1.484(19) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C20 1.409(19) . ?
C17 C18 1.487(19) . ?
C17 C19 1.500(18) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.355(13) . ?
C21 C26 1.384(13) . ?
C22 C23 1.348(14) . ?
C22 C28 1.482(14) . ?
C23 C24 1.332(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.355(15) . ?
C25 C26 1.393(14) . ?
C25 H25 0.9300 . ?
C26 C43 1.494(14) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C36 1.453(15) . ?
C28 C29 1.529(15) . ?
C28 H28 0.9800 . ?
C29 C34 1.341(16) . ?
C29 C30 1.344(15) . ?
C30 C31 1.364(17) . ?
C30 H30 0.9300 . ?
C31 C32 1.283(19) . ?
C31 H31 0.9300 . ?
C32 C33 1.384(18) . ?
C32 C35 1.458(18) . ?
C33 C34 1.367(18) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.373(9) . ?
C36 C41 1.375(9) . ?
C37 C38 1.377(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.375(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.379(9) . ?
C39 C42 1.448(19) . ?
C40 C41 1.363(9) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C51 1.424(16) . ?
C43 C44 1.472(15) . ?
C43 H43 0.9800 . ?
C44 C45 1.354(17) . ?
C44 C49 1.364(16) . ?
C45 C46 1.358(18) . ?
C45 H45 0.9300 . ?
C46 C47 1.37(2) . ?
C46 H46 0.9300 . ?
C47 C48 1.30(2) . ?
C47 C50 1.503(19) . ?
C48 C49 1.363(18) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C56 1.381(15) . ?
C51 C52 1.388(16) . ?
C52 C53 1.306(17) . ?
C52 H52 0.9300 . ?
C53 C54 1.333(19) . ?
C53 H53 0.9300 . ?
C54 C55 1.39(2) . ?
C54 C57 1.45(2) . ?
C55 C56 1.272(18) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C63 1.345(13) . ?
C58 C59 1.379(13) . ?
C59 C60 1.335(13) . ?
C59 C65 1.467(13) . ?
C60 C61 1.346(14) . ?
C60 H60 0.9300 . ?
C61 C62 1.387(14) . ?
C62 C63 1.325(14) . ?
C62 H62 0.9300 . ?
C63 C80 1.516(13) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.428(15) . ?
C65 C73 1.517(16) . ?
C65 H65 0.9800 . ?
C66 C71 1.365(9) . ?
C66 C67 1.373(9) . ?
C67 C68 1.356(9) . ?
C67 H67 0.9300 . ?
C68 C69 1.369(9) . ?
C68 H68 0.9300 . ?
C69 C70 1.372(9) . ?
C69 C72 1.417(19) . ?
C70 C71 1.363(9) . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C78 1.366(17) . ?
C73 C74 1.372(16) . ?
C74 C75 1.330(17) . ?
C74 H74 0.9300 . ?
C75 C76 1.33(2) . ?
C75 H75 0.9300 . ?
C76 C77 1.350(19) . ?
C76 C79 1.521(19) . ?
C77 C78 1.346(18) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 C88 1.431(15) . ?
C80 C81 1.435(15) . ?
C80 H80 0.9800 . ?
C81 C82 1.305(16) . ?
C81 C86 1.389(17) . ?
C82 C83 1.314(18) . ?
C82 H82 0.9300 . ?
C83 C84 1.38(2) . ?
C83 H83 0.9300 . ?
C84 C85 1.34(2) . ?
C84 C87 1.46(2) . ?
C85 C86 1.36(2) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 C89 1.371(9) . ?
C88 C93 1.382(9) . ?
C89 C90 1.374(9) . ?
C89 H89 0.9300 . ?
C90 C91 1.385(9) . ?
C90 H90 0.9300 . ?
C91 C92 1.376(9) . ?
C91 C94 1.386(19) . ?
C92 C93 1.372(9) . ?
C92 H92 0.9300 . ?
C93 H93 0.9300 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C95' H95D 0.9600 . ?
C95' H95E 0.9600 . ?
C95' H95F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1' Pd1 N1 91.3(5) . . ?
N1 Pd1 C95 101.8(5) . . ?
Cl1' Pd1 N2 170.4(5) . . ?
N1 Pd1 N2 79.8(3) . . ?
C95 Pd1 N2 175.4(5) . . ?
Cl1' Pd1 C95' 95(6) . . ?
N1 Pd1 C95' 169(5) . . ?
N2 Pd1 C95' 94(6) . . ?
N1 Pd1 Cl1 174.6(3) . . ?
C95 Pd1 Cl1 82.8(5) . . ?
N2 Pd1 Cl1 95.9(3) . . ?
C1 N1 C21 119.8(9) . . ?
C1 N1 Pd1 112.2(7) . . ?
C21 N1 Pd1 127.6(7) . . ?
C2 N2 C58 122.1(8) . . ?
C2 N2 Pd1 112.6(6) . . ?
C58 N2 Pd1 123.6(6) . . ?
C27 O1 C24 117.9(11) . . ?
C61 O2 C64 118.5(10) . . ?
N1 C1 C5 133.9(9) . . ?
N1 C1 C2 115.6(9) . . ?
C5 C1 C2 110.4(8) . . ?
N2 C2 C3 137.3(9) . . ?
N2 C2 C1 119.0(9) . . ?
C3 C2 C1 103.5(8) . . ?
C4 C3 C12 120.8(10) . . ?
C4 C3 C2 108.2(8) . . ?
C12 C3 C2 130.9(8) . . ?
C3 C4 C9 122.6(9) . . ?
C3 C4 C5 113.4(9) . . ?
C9 C4 C5 124.0(8) . . ?
C6 C5 C1 134.5(10) . . ?
C6 C5 C4 120.8(10) . . ?
C1 C5 C4 104.5(8) . . ?
C5 C6 C7 122.7(10) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C13 112.2(10) . . ?
C6 C7 C8 114.9(10) . . ?
C13 C7 C8 110.3(11) . . ?
C6 C7 H7 106.3 . . ?
C13 C7 H7 106.3 . . ?
C8 C7 H7 106.3 . . ?
C9 C8 C17 108.7(10) . . ?
C9 C8 C7 112.3(9) . . ?
C17 C8 C7 111.1(10) . . ?
C9 C8 H8 108.2 . . ?
C17 C8 H8 108.2 . . ?
C7 C8 H8 108.2 . . ?
C4 C9 C10 117.6(9) . . ?
C4 C9 C8 118.1(9) . . ?
C10 C9 C8 124.2(10) . . ?
C11 C10 C9 118.1(11) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
C12 C11 C10 124.1(11) . . ?
C12 C11 H11 117.9 . . ?
C10 C11 H11 117.9 . . ?
C3 C12 C11 115.7(10) . . ?
C3 C12 H12 122.1 . . ?
C11 C12 H12 122.1 . . ?
C16 C13 C15 109.7(15) . . ?
C16 C13 C14 108.3(13) . . ?
C15 C13 C14 110.1(14) . . ?
C16 C13 C7 109.7(12) . . ?
C15 C13 C7 111.4(12) . . ?
C14 C13 C7 107.5(13) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C18 110.6(14) . . ?
C20 C17 C19 110.8(14) . . ?
C18 C17 C19 107.9(12) . . ?
C20 C17 C8 112.7(11) . . ?
C18 C17 C8 108.0(12) . . ?
C19 C17 C8 106.7(12) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 122.8(10) . . ?
C22 C21 N1 118.7(9) . . ?
C26 C21 N1 118.4(9) . . ?
C23 C22 C21 117.7(9) . . ?
C23 C22 C28 119.5(9) . . ?
C21 C22 C28 122.9(10) . . ?
C24 C23 C22 121.5(10) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 122.1(11) . . ?
C23 C24 O1 114.3(10) . . ?
C25 C24 O1 123.6(11) . . ?
C24 C25 C26 118.6(10) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C21 C26 C25 117.2(9) . . ?
C21 C26 C43 123.2(9) . . ?
C25 C26 C43 119.6(9) . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C28 C22 114.3(10) . . ?
C36 C28 C29 113.4(9) . . ?
C22 C28 C29 109.7(9) . . ?
C36 C28 H28 106.3 . . ?
C22 C28 H28 106.3 . . ?
C29 C28 H28 106.3 . . ?
C34 C29 C30 120.2(12) . . ?
C34 C29 C28 118.3(10) . . ?
C30 C29 C28 121.4(12) . . ?
C29 C30 C31 117.5(13) . . ?
C29 C30 H30 121.2 . . ?
C31 C30 H30 121.2 . . ?
C32 C31 C30 124.5(14) . . ?
C32 C31 H31 117.7 . . ?
C30 C31 H31 117.7 . . ?
C31 C32 C33 117.7(13) . . ?
C31 C32 C35 123.8(15) . . ?
C33 C32 C35 118.1(15) . . ?
C34 C33 C32 119.3(14) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C29 C34 C33 120.1(12) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 118.0(12) . . ?
C37 C36 C28 122.1(10) . . ?
C41 C36 C28 119.9(11) . . ?
C36 C37 C38 120.1(12) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 123.8(14) . . ?
C39 C38 H38 118.1 . . ?
C37 C38 H38 118.1 . . ?
C38 C39 C40 113.4(14) . . ?
C38 C39 C42 124.3(15) . . ?
C40 C39 C42 122.2(14) . . ?
C41 C40 C39 125.0(14) . . ?
C41 C40 H40 117.5 . . ?
C39 C40 H40 117.5 . . ?
C40 C41 C36 119.5(13) . . ?
C40 C41 H41 120.3 . . ?
C36 C41 H41 120.3 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C51 C43 C44 115.6(10) . . ?
C51 C43 C26 109.6(9) . . ?
C44 C43 C26 114.4(10) . . ?
C51 C43 H43 105.4 . . ?
C44 C43 H43 105.4 . . ?
C26 C43 H43 105.4 . . ?
C45 C44 C49 116.0(12) . . ?
C45 C44 C43 122.4(12) . . ?
C49 C44 C43 121.6(13) . . ?
C44 C45 C46 123.5(14) . . ?
C44 C45 H45 118.2 . . ?
C46 C45 H45 118.2 . . ?
C45 C46 C47 118.2(16) . . ?
C45 C46 H46 120.9 . . ?
C47 C46 H46 120.9 . . ?
C48 C47 C46 119.0(14) . . ?
C48 C47 C50 122.5(17) . . ?
C46 C47 C50 118.4(18) . . ?
C47 C48 C49 122.7(15) . . ?
C47 C48 H48 118.6 . . ?
C49 C48 H48 118.6 . . ?
C48 C49 C44 120.4(15) . . ?
C48 C49 H49 119.8 . . ?
C44 C49 H49 119.8 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 C52 112.8(12) . . ?
C56 C51 C43 123.8(12) . . ?
C52 C51 C43 123.3(10) . . ?
C53 C52 C51 119.0(12) . . ?
C53 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C52 C53 C54 127.7(15) . . ?
C52 C53 H53 116.1 . . ?
C54 C53 H53 116.1 . . ?
C53 C54 C55 113.3(15) . . ?
C53 C54 C57 124.4(17) . . ?
C55 C54 C57 122.3(16) . . ?
C56 C55 C54 120.3(14) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C51 126.7(14) . . ?
C55 C56 H56 116.6 . . ?
C51 C56 H56 116.6 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C58 C59 122.0(9) . . ?
C63 C58 N2 123.8(9) . . ?
C59 C58 N2 113.7(8) . . ?
C60 C59 C58 117.1(9) . . ?
C60 C59 C65 122.9(9) . . ?
C58 C59 C65 120.0(9) . . ?
C59 C60 C61 122.8(10) . . ?
C59 C60 H60 118.6 . . ?
C61 C60 H60 118.6 . . ?
O2 C61 C60 118.6(10) . . ?
O2 C61 C62 123.4(9) . . ?
C60 C61 C62 117.9(9) . . ?
C63 C62 C61 121.0(9) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C62 C63 C58 119.1(9) . . ?
C62 C63 C80 119.4(9) . . ?
C58 C63 C80 121.5(10) . . ?
O2 C64 H64A 109.5 . . ?
O2 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O2 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C59 112.8(9) . . ?
C66 C65 C73 111.9(9) . . ?
C59 C65 C73 112.7(9) . . ?
C66 C65 H65 106.3 . . ?
C59 C65 H65 106.3 . . ?
C73 C65 H65 106.3 . . ?
C71 C66 C67 116.0(11) . . ?
C71 C66 C65 121.8(10) . . ?
C67 C66 C65 122.2(10) . . ?
C68 C67 C66 122.5(12) . . ?
C68 C67 H67 118.7 . . ?
C66 C67 H67 118.7 . . ?
C67 C68 C69 120.8(12) . . ?
C67 C68 H68 119.6 . . ?
C69 C68 H68 119.6 . . ?
C68 C69 C70 117.6(13) . . ?
C68 C69 C72 121.5(14) . . ?
C70 C69 C72 120.8(13) . . ?
C71 C70 C69 120.6(13) . . ?
C71 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
C70 C71 C66 122.5(12) . . ?
C70 C71 H71 118.8 . . ?
C66 C71 H71 118.8 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C78 C73 C74 118.9(13) . . ?
C78 C73 C65 118.1(12) . . ?
C74 C73 C65 122.9(12) . . ?
C75 C74 C73 119.8(14) . . ?
C75 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
C76 C75 C74 122.2(15) . . ?
C76 C75 H75 118.9 . . ?
C74 C75 H75 118.9 . . ?
C75 C76 C77 118.2(14) . . ?
C75 C76 C79 121.6(17) . . ?
C77 C76 C79 120.0(16) . . ?
C78 C77 C76 122.1(14) . . ?
C78 C77 H77 119.0 . . ?
C76 C77 H77 119.0 . . ?
C77 C78 C73 118.6(14) . . ?
C77 C78 H78 120.7 . . ?
C73 C78 H78 120.7 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C88 C80 C81 116.3(9) . . ?
C88 C80 C63 108.6(9) . . ?
C81 C80 C63 113.7(10) . . ?
C88 C80 H80 105.8 . . ?
C81 C80 H80 105.8 . . ?
C63 C80 H80 105.8 . . ?
C82 C81 C86 115.6(12) . . ?
C82 C81 C80 123.2(12) . . ?
C86 C81 C80 121.2(11) . . ?
C81 C82 C83 124.8(14) . . ?
C81 C82 H82 117.6 . . ?
C83 C82 H82 117.6 . . ?
C82 C83 C84 121.1(14) . . ?
C82 C83 H83 119.4 . . ?
C84 C83 H83 119.4 . . ?
C85 C84 C83 115.3(16) . . ?
C85 C84 C87 123.7(18) . . ?
C83 C84 C87 120.5(16) . . ?
C84 C85 C86 122.3(15) . . ?
C84 C85 H85 118.8 . . ?
C86 C85 H85 118.8 . . ?
C85 C86 C81 120.3(14) . . ?
C85 C86 H86 119.8 . . ?
C81 C86 H86 119.8 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C93 116.9(12) . . ?
C89 C88 C80 121.0(10) . . ?
C93 C88 C80 121.7(11) . . ?
C88 C89 C90 123.2(12) . . ?
C88 C89 H89 118.4 . . ?
C90 C89 H89 118.4 . . ?
C89 C90 C91 120.3(13) . . ?
C89 C90 H90 119.9 . . ?
C91 C90 H90 119.9 . . ?
C92 C91 C90 116.0(13) . . ?
C92 C91 C94 122.0(13) . . ?
C90 C91 C94 122.0(13) . . ?
C93 C92 C91 123.9(13) . . ?
C93 C92 H92 118.1 . . ?
C91 C92 H92 118.1 . . ?
C92 C93 C88 119.6(13) . . ?
C92 C93 H93 120.2 . . ?
C88 C93 H93 120.2 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
Pd1 C95 H95A 109.5 . . ?
Pd1 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
Pd1 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
Pd1 C95' H95D 109.5 . . ?
Pd1 C95' H95E 109.5 . . ?
H95D C95' H95E 109.5 . . ?
Pd1 C95' H95F 109.5 . . ?
H95D C95' H95F 109.5 . . ?
H95E C95' H95F 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
C21 N1 C1 C5 -7.9(16) . . . . ?
Pd1 N1 C1 C5 178.6(9) . . . . ?
C21 N1 C1 C2 174.0(8) . . . . ?
Pd1 N1 C1 C2 0.5(10) . . . . ?
C58 N2 C2 C3 -11.2(16) . . . . ?
Pd1 N2 C2 C3 -176.9(9) . . . . ?
C58 N2 C2 C1 175.7(8) . . . . ?
Pd1 N2 C2 C1 10.0(9) . . . . ?
N1 C1 C2 N2 -7.5(12) . . . . ?
C5 C1 C2 N2 174.0(8) . . . . ?
N1 C1 C2 C3 177.3(8) . . . . ?
C5 C1 C2 C3 -1.2(10) . . . . ?
N2 C2 C3 C4 -174.5(10) . . . . ?
C1 C2 C3 C4 -0.7(10) . . . . ?
N2 C2 C3 C12 0.9(19) . . . . ?
C1 C2 C3 C12 174.6(10) . . . . ?
C12 C3 C4 C9 8.7(16) . . . . ?
C2 C3 C4 C9 -175.4(9) . . . . ?
C12 C3 C4 C5 -173.5(9) . . . . ?
C2 C3 C4 C5 2.4(12) . . . . ?
N1 C1 C5 C6 10(2) . . . . ?
C2 C1 C5 C6 -171.8(11) . . . . ?
N1 C1 C5 C4 -175.7(10) . . . . ?
C2 C1 C5 C4 2.5(10) . . . . ?
C3 C4 C5 C6 172.2(10) . . . . ?
C9 C4 C5 C6 -10.1(15) . . . . ?
C3 C4 C5 C1 -3.1(11) . . . . ?
C9 C4 C5 C1 174.6(9) . . . . ?
C1 C5 C6 C7 178.2(11) . . . . ?
C4 C5 C6 C7 4.6(16) . . . . ?
C5 C6 C7 C13 -111.6(12) . . . . ?
C5 C6 C7 C8 15.5(16) . . . . ?
C6 C7 C8 C9 -29.6(15) . . . . ?
C13 C7 C8 C9 98.4(12) . . . . ?
C6 C7 C8 C17 92.4(12) . . . . ?
C13 C7 C8 C17 -139.6(11) . . . . ?
C3 C4 C9 C10 -13.2(16) . . . . ?
C5 C4 C9 C10 169.3(10) . . . . ?
C3 C4 C9 C8 170.4(10) . . . . ?
C5 C4 C9 C8 -7.1(16) . . . . ?
C17 C8 C9 C4 -97.7(12) . . . . ?
C7 C8 C9 C4 25.7(15) . . . . ?
C17 C8 C9 C10 86.1(14) . . . . ?
C7 C8 C9 C10 -150.5(11) . . . . ?
C4 C9 C10 C11 10.9(16) . . . . ?
C8 C9 C10 C11 -172.9(11) . . . . ?
C9 C10 C11 C12 -4.8(18) . . . . ?
C4 C3 C12 C11 -1.9(16) . . . . ?
C2 C3 C12 C11 -176.8(10) . . . . ?
C10 C11 C12 C3 0.2(18) . . . . ?
C6 C7 C13 C16 -170.7(12) . . . . ?
C8 C7 C13 C16 59.9(15) . . . . ?
C6 C7 C13 C15 67.6(15) . . . . ?
C8 C7 C13 C15 -61.9(15) . . . . ?
C6 C7 C13 C14 -53.1(15) . . . . ?
C8 C7 C13 C14 177.5(11) . . . . ?
C9 C8 C17 C20 63.8(14) . . . . ?
C7 C8 C17 C20 -60.3(15) . . . . ?
C9 C8 C17 C18 -173.8(12) . . . . ?
C7 C8 C17 C18 62.1(15) . . . . ?
C9 C8 C17 C19 -58.0(14) . . . . ?
C7 C8 C17 C19 177.9(11) . . . . ?
C1 N1 C21 C22 -103.6(12) . . . . ?
Pd1 N1 C21 C22 68.8(13) . . . . ?
C1 N1 C21 C26 80.9(13) . . . . ?
Pd1 N1 C21 C26 -106.8(10) . . . . ?
C26 C21 C22 C23 -5.7(18) . . . . ?
N1 C21 C22 C23 179.0(10) . . . . ?
C26 C21 C22 C28 174.7(11) . . . . ?
N1 C21 C22 C28 -0.6(17) . . . . ?
C21 C22 C23 C24 3.4(19) . . . . ?
C28 C22 C23 C24 -176.9(12) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C22 C23 C24 O1 178.6(11) . . . . ?
C27 O1 C24 C23 167.9(14) . . . . ?
C27 O1 C24 C25 -13(2) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
O1 C24 C25 C26 -179.4(12) . . . . ?
C22 C21 C26 C25 4.8(17) . . . . ?
N1 C21 C26 C25 -179.9(10) . . . . ?
C22 C21 C26 C43 -176.0(11) . . . . ?
N1 C21 C26 C43 -0.7(16) . . . . ?
C24 C25 C26 C21 -1.6(18) . . . . ?
C24 C25 C26 C43 179.2(11) . . . . ?
C23 C22 C28 C36 78.2(14) . . . . ?
C21 C22 C28 C36 -102.2(13) . . . . ?
C23 C22 C28 C29 -50.5(14) . . . . ?
C21 C22 C28 C29 129.2(12) . . . . ?
C36 C28 C29 C34 158.3(11) . . . . ?
C22 C28 C29 C34 -72.5(14) . . . . ?
C36 C28 C29 C30 -17.5(16) . . . . ?
C22 C28 C29 C30 111.6(12) . . . . ?
C34 C29 C30 C31 7.4(19) . . . . ?
C28 C29 C30 C31 -176.8(11) . . . . ?
C29 C30 C31 C32 -9(2) . . . . ?
C30 C31 C32 C33 7(2) . . . . ?
C30 C31 C32 C35 -179.7(14) . . . . ?
C31 C32 C33 C34 -4(2) . . . . ?
C35 C32 C33 C34 -178.0(13) . . . . ?
C30 C29 C34 C33 -5(2) . . . . ?
C28 C29 C34 C33 178.7(12) . . . . ?
C32 C33 C34 C29 4(2) . . . . ?
C22 C28 C36 C37 -37.5(15) . . . . ?
C29 C28 C36 C37 89.3(13) . . . . ?
C22 C28 C36 C41 143.6(11) . . . . ?
C29 C28 C36 C41 -89.6(13) . . . . ?
C41 C36 C37 C38 5.1(17) . . . . ?
C28 C36 C37 C38 -173.9(11) . . . . ?
C36 C37 C38 C39 -5(2) . . . . ?
C37 C38 C39 C40 4(2) . . . . ?
C37 C38 C39 C42 179.8(14) . . . . ?
C38 C39 C40 C41 -2(2) . . . . ?
C42 C39 C40 C41 -178.1(14) . . . . ?
C39 C40 C41 C36 2(2) . . . . ?
C37 C36 C41 C40 -3.4(18) . . . . ?
C28 C36 C41 C40 175.6(11) . . . . ?
C21 C26 C43 C51 70.5(13) . . . . ?
C25 C26 C43 C51 -110.4(12) . . . . ?
C21 C26 C43 C44 -157.8(11) . . . . ?
C25 C26 C43 C44 21.3(16) . . . . ?
C51 C43 C44 C45 -176.6(11) . . . . ?
C26 C43 C44 C45 54.7(15) . . . . ?
C51 C43 C44 C49 2.1(16) . . . . ?
C26 C43 C44 C49 -126.6(12) . . . . ?
C49 C44 C45 C46 -3.0(19) . . . . ?
C43 C44 C45 C46 175.8(12) . . . . ?
C44 C45 C46 C47 4(2) . . . . ?
C45 C46 C47 C48 -4(2) . . . . ?
C45 C46 C47 C50 176.6(15) . . . . ?
C46 C47 C48 C49 4(3) . . . . ?
C50 C47 C48 C49 -176.9(15) . . . . ?
C47 C48 C49 C44 -3(2) . . . . ?
C45 C44 C49 C48 2.4(19) . . . . ?
C43 C44 C49 C48 -176.3(12) . . . . ?
C44 C43 C51 C56 97.3(13) . . . . ?
C26 C43 C51 C56 -131.6(11) . . . . ?
C44 C43 C51 C52 -78.2(13) . . . . ?
C26 C43 C51 C52 52.9(13) . . . . ?
C56 C51 C52 C53 3.8(16) . . . . ?
C43 C51 C52 C53 179.7(11) . . . . ?
C51 C52 C53 C54 -3(2) . . . . ?
C52 C53 C54 C55 -1(2) . . . . ?
C52 C53 C54 C57 179.5(15) . . . . ?
C53 C54 C55 C56 4(2) . . . . ?
C57 C54 C55 C56 -176.5(15) . . . . ?
C54 C55 C56 C51 -3(2) . . . . ?
C52 C51 C56 C55 -0.8(19) . . . . ?
C43 C51 C56 C55 -176.7(13) . . . . ?
C2 N2 C58 C63 -77.5(13) . . . . ?
Pd1 N2 C58 C63 86.6(11) . . . . ?
C2 N2 C58 C59 109.9(10) . . . . ?
Pd1 N2 C58 C59 -86.0(10) . . . . ?
C63 C58 C59 C60 3.1(17) . . . . ?
N2 C58 C59 C60 175.9(10) . . . . ?
C63 C58 C59 C65 -179.5(11) . . . . ?
N2 C58 C59 C65 -6.8(15) . . . . ?
C58 C59 C60 C61 -1.3(18) . . . . ?
C65 C59 C60 C61 -178.6(12) . . . . ?
C64 O2 C61 C60 -159.8(14) . . . . ?
C64 O2 C61 C62 25(2) . . . . ?
C59 C60 C61 O2 -176.5(12) . . . . ?
C59 C60 C61 C62 -1(2) . . . . ?
O2 C61 C62 C63 176.9(12) . . . . ?
C60 C61 C62 C63 2(2) . . . . ?
C61 C62 C63 C58 0.1(19) . . . . ?
C61 C62 C63 C80 179.0(11) . . . . ?
C59 C58 C63 C62 -2.5(18) . . . . ?
N2 C58 C63 C62 -174.5(10) . . . . ?
C59 C58 C63 C80 178.6(11) . . . . ?
N2 C58 C63 C80 6.6(17) . . . . ?
C60 C59 C65 C66 101.2(13) . . . . ?
C58 C59 C65 C66 -76.0(13) . . . . ?
C60 C59 C65 C73 -26.7(16) . . . . ?
C58 C59 C65 C73 156.1(11) . . . . ?
C59 C65 C66 C71 141.8(10) . . . . ?
C73 C65 C66 C71 -90.0(12) . . . . ?
C59 C65 C66 C67 -38.5(14) . . . . ?
C73 C65 C66 C67 89.7(12) . . . . ?
C71 C66 C67 C68 -0.3(17) . . . . ?
C65 C66 C67 C68 179.9(10) . . . . ?
C66 C67 C68 C69 1.7(19) . . . . ?
C67 C68 C69 C70 -2.9(19) . . . . ?
C67 C68 C69 C72 179.6(14) . . . . ?
C68 C69 C70 C71 2.7(19) . . . . ?
C72 C69 C70 C71 -179.7(13) . . . . ?
C69 C70 C71 C66 -1.4(19) . . . . ?
C67 C66 C71 C70 0.2(16) . . . . ?
C65 C66 C71 C70 179.9(11) . . . . ?
C66 C65 C73 C78 152.9(10) . . . . ?
C59 C65 C73 C78 -78.8(13) . . . . ?
C66 C65 C73 C74 -27.8(15) . . . . ?
C59 C65 C73 C74 100.5(13) . . . . ?
C78 C73 C74 C75 -0.8(19) . . . . ?
C65 C73 C74 C75 179.9(12) . . . . ?
C73 C74 C75 C76 0(2) . . . . ?
C74 C75 C76 C77 -1(2) . . . . ?
C74 C75 C76 C79 -178.0(14) . . . . ?
C75 C76 C77 C78 3(2) . . . . ?
C79 C76 C77 C78 -179.9(13) . . . . ?
C76 C77 C78 C73 -4(2) . . . . ?
C74 C73 C78 C77 2.7(17) . . . . ?
C65 C73 C78 C77 -178.0(10) . . . . ?
C62 C63 C80 C88 51.3(14) . . . . ?
C58 C63 C80 C88 -129.8(11) . . . . ?
C62 C63 C80 C81 -79.9(14) . . . . ?
C58 C63 C80 C81 99.0(13) . . . . ?
C88 C80 C81 C82 97.6(14) . . . . ?
C63 C80 C81 C82 -135.2(13) . . . . ?
C88 C80 C81 C86 -80.7(15) . . . . ?
C63 C80 C81 C86 46.6(16) . . . . ?
C86 C81 C82 C83 1(2) . . . . ?
C80 C81 C82 C83 -177.5(13) . . . . ?
C81 C82 C83 C84 -5(2) . . . . ?
C82 C83 C84 C85 8(2) . . . . ?
C82 C83 C84 C87 -179.8(15) . . . . ?
C83 C84 C85 C86 -7(3) . . . . ?
C87 C84 C85 C86 -179.6(17) . . . . ?
C84 C85 C86 C81 4(3) . . . . ?
C82 C81 C86 C85 0(2) . . . . ?
C80 C81 C86 C85 178.0(13) . . . . ?
C81 C80 C88 C89 -177.8(10) . . . . ?
C63 C80 C88 C89 52.4(13) . . . . ?
C81 C80 C88 C93 -5.8(16) . . . . ?
C63 C80 C88 C93 -135.6(11) . . . . ?
C93 C88 C89 C90 1.8(18) . . . . ?
C80 C88 C89 C90 174.1(12) . . . . ?
C88 C89 C90 C91 1(2) . . . . ?
C89 C90 C91 C92 0(2) . . . . ?
C89 C90 C91 C94 179.1(15) . . . . ?
C90 C91 C92 C93 -3(2) . . . . ?
C94 C91 C92 C93 177.7(17) . . . . ?
C91 C92 C93 C88 6(3) . . . . ?
C89 C88 C93 C92 -5(2) . . . . ?
C80 C88 C93 C92 -177.0(13) . . . . ?

_refine_diff_density_max         1.867
_refine_diff_density_min         -2.486
_refine_diff_density_rms         0.149




