# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_AAAAAA
_database_code_depnum_ccdc_archive 'CCDC 1973963'
loop_
_audit_author_name
_audit_author_address
'LEI CUI'
;Changchun Institute of Applied Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-12-26 deposited with the CCDC.	2020-08-28 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            'C51 H43 B F24 N Ni O P'
_chemical_formula_weight         1242.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.6795(3)
_cell_length_b                   19.6724(4)
_cell_length_c                   21.4947(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.3710(10)
_cell_angle_gamma                90
_cell_volume                     5317.25(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      3.0567
_cell_measurement_theta_max      58.8988

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             2512
_exptl_transmission_factor_min   0.5840
_exptl_transmission_factor_max   0.7516
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.935
_shelx_estimated_absorpt_T_min   0.576
_shelx_estimated_absorpt_T_max   0.722
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23694
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.057
_diffrn_reflns_theta_max         58.915
_diffrn_reflns_theta_full        58.915
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             7465
_reflns_number_gt                6441
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0688P)²+12.0115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7465
_refine_ls_number_parameters     749
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1475
_refine_ls_wR_factor_gt          0.1392
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.59513(4) 0.64789(3) 0.10888(3) 0.03027(18) Uani 1 1 d . . . . .
P1 P 0.65080(7) 0.68753(4) 0.20153(4) 0.0283(2) Uani 1 1 d . . . . .
O1 O 0.71521(18) 0.58984(12) 0.12068(10) 0.0315(5) Uani 1 1 d . . . . .
C22 C 0.2974(2) 0.68107(16) -0.11653(15) 0.0254(7) Uani 1 1 d . . . . .
H22A H 0.316825 0.708833 -0.149390 0.030 Uiso 1 1 calc R U . . .
N1 N 0.7614(2) 0.63359(14) 0.21806(12) 0.0295(6) Uani 1 1 d . . . . .
C54 C 0.4048(3) 0.89692(17) 0.06744(16) 0.0300(8) Uani 1 1 d . . . . .
H54A H 0.451181 0.921180 0.097885 0.036 Uiso 1 1 calc R U . . .
C45 C 0.1362(3) 0.81927(17) -0.26213(15) 0.0289(7) Uani 1 1 d . . . . .
C55 C 0.4359(3) 0.87934(17) 0.01037(15) 0.0284(7) Uani 1 1 d . . . . .
C52 C 0.2349(3) 0.84411(16) 0.03366(15) 0.0268(7) Uani 1 1 d . . . . .
H52A H 0.166043 0.832170 0.042957 0.032 Uiso 1 1 calc R U . . .
C56 C 0.3676(3) 0.84453(16) -0.03441(15) 0.0267(7) Uani 1 1 d . . . . .
H56A H 0.392094 0.832174 -0.072797 0.032 Uiso 1 1 calc R U . . .
C31 C 0.0612(2) 0.79206(16) -0.06663(14) 0.0256(7) Uani 1 1 d . . . . .
C36 C -0.0078(2) 0.73725(18) -0.06455(15) 0.0279(7) Uani 1 1 d . . . . .
H36A H 0.017010 0.692744 -0.071800 0.034 Uiso 1 1 calc R U . . .
C1 C 0.7748(3) 0.58871(16) 0.17211(15) 0.0266(7) Uani 1 1 d . . . . .
C46 C 0.1455(2) 0.78800(17) -0.20417(15) 0.0262(7) Uani 1 1 d . . . . .
H46A H 0.122273 0.742281 -0.201702 0.031 Uiso 1 1 calc R U . . .
C8 C 0.9174(3) 0.52537(17) 0.12988(16) 0.0324(8) Uani 1 1 d . . . . .
H8A H 0.910083 0.555868 0.095329 0.039 Uiso 1 1 calc R U . . .
C23 C 0.3370(2) 0.61510(16) -0.11020(14) 0.0256(7) Uani 1 1 d . . . . .
C44 C 0.1706(3) 0.88619(18) -0.26825(16) 0.0339(8) Uani 1 1 d . . . . .
H44A H 0.164689 0.907757 -0.308089 0.041 Uiso 1 1 calc R U . . .
C51 C 0.2637(2) 0.82703(16) -0.02490(15) 0.0245(7) Uani 1 1 d . . . . .
C34 C -0.1525(3) 0.80969(19) -0.04347(16) 0.0344(8) Uani 1 1 d . . . . .
H34A H -0.223402 0.815372 -0.034450 0.041 Uiso 1 1 calc R U . . .
C43 C 0.2132(3) 0.91974(17) -0.21489(16) 0.0327(8) Uani 1 1 d . . . . .
C3 C 0.8579(3) 0.53510(17) 0.17914(15) 0.0285(7) Uani 1 1 d . . . . .
C21 C 0.2297(2) 0.70785(16) -0.07605(14) 0.0241(7) Uani 1 1 d . . . . .
C42 C 0.2208(3) 0.88795(17) -0.15626(16) 0.0307(8) Uani 1 1 d . . . . .
H42A H 0.249411 0.912839 -0.120130 0.037 Uiso 1 1 calc R U . . .
C25 C 0.2439(3) 0.59794(17) -0.02245(15) 0.0293(8) Uani 1 1 d . . . . .
C53 C 0.3039(3) 0.87806(16) 0.07888(15) 0.0270(7) Uani 1 1 d . . . . .
C17 C 0.4571(3) 0.6946(2) 0.08152(19) 0.0485(10) Uani 1 1 d . . . . .
H17A H 0.391712 0.670170 0.089132 0.058 Uiso 1 1 calc R U . . .
H17B H 0.454462 0.744093 0.089731 0.058 Uiso 1 1 calc R U . . .
C7 C 0.9871(3) 0.47140(19) 0.13122(17) 0.0369(8) Uani 1 1 d . . . . .
H7A H 1.028333 0.465183 0.097769 0.044 Uiso 1 1 calc R U . . .
C32 C 0.0168(3) 0.85664(17) -0.05928(15) 0.0298(8) Uani 1 1 d . . . . .
H32A H 0.060134 0.895649 -0.062036 0.036 Uiso 1 1 calc R U . . .
C41 C 0.1879(2) 0.82116(16) -0.14884(15) 0.0243(7) Uani 1 1 d . . . . .
C33 C -0.0874(3) 0.86568(18) -0.04818(16) 0.0335(8) Uani 1 1 d . . . . .
C26 C 0.2084(3) 0.66444(17) -0.02736(15) 0.0272(7) Uani 1 1 d . . . . .
H26A H 0.167928 0.681434 0.003490 0.033 Uiso 1 1 calc R U . . .
C24 C 0.3084(3) 0.57216(17) -0.06430(15) 0.0295(7) Uani 1 1 d . . . . .
H24A H 0.332162 0.526340 -0.061513 0.035 Uiso 1 1 calc R U . . .
C35 C -0.1125(3) 0.74579(18) -0.05210(16) 0.0314(8) Uani 1 1 d . . . . .
C19 C 0.5361(3) 0.6086(2) 0.02402(18) 0.0442(10) Uani 1 1 d . . . . .
H19A H 0.587878 0.599455 -0.005709 0.053 Uiso 1 1 calc R U . . .
H19B H 0.480510 0.573198 0.023922 0.053 Uiso 1 1 calc R U . . .
C58 C 0.5444(3) 0.89736(19) -0.00444(17) 0.0363(8) Uani 1 1 d . . . . .
C6 C 0.9972(3) 0.4264(2) 0.18079(18) 0.0427(9) Uani 1 1 d . . . . .
H6A H 1.045010 0.389204 0.181418 0.051 Uiso 1 1 calc R U . . .
C48 C 0.0886(3) 0.78391(19) -0.32025(17) 0.0408(9) Uani 1 1 d . . . . .
C57 C 0.2712(3) 0.89248(19) 0.14183(17) 0.0384(9) Uani 1 1 d . . . . .
C28 C 0.2139(3) 0.55397(19) 0.02876(17) 0.0396(9) Uani 1 1 d . . . . .
C38 C -0.1784(3) 0.6844(2) -0.04540(18) 0.0399(9) Uani 1 1 d . . . . .
C12 C 0.4565(3) 0.6998(2) 0.2461(2) 0.0523(11) Uani 1 1 d . . . . .
H12A H 0.458918 0.749174 0.240247 0.078 Uiso 1 1 calc R U . . .
H12B H 0.427941 0.678156 0.206434 0.078 Uiso 1 1 calc R U . . .
H12C H 0.410777 0.689147 0.278219 0.078 Uiso 1 1 calc R U . . .
C4 C 0.8690(3) 0.49017(19) 0.22913(17) 0.0413(9) Uani 1 1 d . . . . .
H4A H 0.829230 0.496855 0.263218 0.050 Uiso 1 1 calc R U . . .
C16 C 0.7545(4) 0.7764(2) 0.1340(2) 0.0564(11) Uani 1 1 d . . . . .
H16A H 0.700444 0.762016 0.099760 0.085 Uiso 1 1 calc R U . . .
H16B H 0.777892 0.822652 0.125883 0.085 Uiso 1 1 calc R U . . .
H16C H 0.815391 0.745388 0.136560 0.085 Uiso 1 1 calc R U . . .
C2 C 0.8359(3) 0.6349(2) 0.27710(17) 0.0410(9) Uani 1 1 d . . . . .
H2A H 0.814000 0.670378 0.304772 0.062 Uiso 1 1 calc R U . . .
H2B H 0.834930 0.590659 0.297992 0.062 Uiso 1 1 calc R U . . .
H2C H 0.907914 0.644497 0.267567 0.062 Uiso 1 1 calc R U . . .
C9 C 0.5696(3) 0.6731(2) 0.26710(18) 0.0432(9) Uani 1 1 d . . . . .
C13 C 0.7063(3) 0.77490(18) 0.19705(18) 0.0399(9) Uani 1 1 d . . . . .
C15 C 0.7927(4) 0.7975(2) 0.2485(2) 0.0612(13) Uani 1 1 d . . . . .
H15A H 0.851699 0.764949 0.251775 0.092 Uiso 1 1 calc R U . . .
H15B H 0.818570 0.842589 0.238393 0.092 Uiso 1 1 calc R U . . .
H15C H 0.763617 0.799478 0.288574 0.092 Uiso 1 1 calc R U . . .
C47 C 0.2514(3) 0.9912(2) -0.2177(2) 0.0478(10) Uani 1 1 d . . . . .
C14 C 0.6122(3) 0.8247(2) 0.1905(2) 0.0561(12) Uani 1 1 d . . . . .
H14A H 0.557704 0.809110 0.157121 0.084 Uiso 1 1 calc R U . . .
H14B H 0.582036 0.826894 0.230206 0.084 Uiso 1 1 calc R U . . .
H14C H 0.636988 0.870005 0.180025 0.084 Uiso 1 1 calc R U . . .
C5 C 0.9376(4) 0.4357(2) 0.22951(19) 0.0495(11) Uani 1 1 d . . . . .
H5A H 0.943852 0.404432 0.263470 0.059 Uiso 1 1 calc R U . . .
C18 C 0.5040(4) 0.6746(3) 0.0289(2) 0.0630(13) Uani 1 1 d . . . . .
H18A H 0.530197 0.710019 0.001220 0.076 Uiso 1 1 calc R U . . .
C37 C -0.1323(3) 0.9345(2) -0.0408(2) 0.0474(10) Uani 1 1 d . . . . .
C11 C 0.6119(4) 0.7083(3) 0.3292(2) 0.0638(13) Uani 1 1 d . . . . .
H11A H 0.614269 0.757568 0.322633 0.096 Uiso 1 1 calc R U . . .
H11B H 0.564715 0.698243 0.360773 0.096 Uiso 1 1 calc R U . . .
H11C H 0.683590 0.691625 0.343882 0.096 Uiso 1 1 calc R U . . .
C10 C 0.5651(4) 0.5967(2) 0.2760(3) 0.0677(14) Uani 1 1 d . . . . .
H10A H 0.636837 0.579387 0.289399 0.102 Uiso 1 1 calc R U . . .
H10B H 0.519125 0.586225 0.308091 0.102 Uiso 1 1 calc R U . . .
H10C H 0.536289 0.575235 0.236307 0.102 Uiso 1 1 calc R U . . .
F18 F 0.2499(3) 1.01525(14) -0.27461(13) 0.0847(10) Uani 1 1 d . . . . .
F17 F 0.1927(3) 1.03496(13) -0.18892(15) 0.0788(9) Uani 1 1 d . . . . .
F16 F 0.3495(2) 0.99935(13) -0.18744(16) 0.0785(9) Uani 1 1 d . . . . .
F15 F 0.0551(2) 0.72128(11) -0.31060(10) 0.0545(6) Uani 1 1 d . . . . .
F14 F 0.1555(3) 0.77832(15) -0.36311(11) 0.0741(8) Uani 1 1 d . . . . .
F13 F 0.0035(2) 0.81712(13) -0.34913(13) 0.0757(9) Uani 1 1 d . . . . .
F7 F -0.0740(2) 0.98434(13) -0.06000(17) 0.0798(9) Uani 1 1 d . . . . .
F8 F -0.22917(18) 0.94135(13) -0.07241(15) 0.0723(8) Uani 1 1 d . . . . .
F9 F -0.1435(3) 0.94887(15) 0.01840(15) 0.0849(9) Uani 1 1 d . . . . .
F10 F -0.1799(2) 0.64156(14) -0.09270(14) 0.0790(9) Uani 1 1 d . . . . .
F11 F -0.2799(2) 0.69833(15) -0.0434(2) 0.1088(14) Uani 1 1 d . . . . .
F12 F -0.1471(3) 0.64928(19) 0.00447(16) 0.1174(16) Uani 1 1 d . . . . .
F24 F 0.2986(2) 0.84256(13) 0.18279(10) 0.0617(7) Uani 1 1 d . . . . .
F23 F 0.3154(2) 0.94931(13) 0.16759(10) 0.0597(7) Uani 1 1 d . . . . .
F22 F 0.16640(19) 0.89991(13) 0.14028(10) 0.0563(6) Uani 1 1 d . . . . .
F21 F 0.60316(18) 0.84206(13) -0.00977(14) 0.0662(7) Uani 1 1 d . . . . .
F20 F 0.54270(18) 0.92939(15) -0.05870(12) 0.0649(7) Uani 1 1 d . . . . .
F19 F 0.59867(19) 0.93636(17) 0.03833(13) 0.0778(9) Uani 1 1 d . . . . .
F6 F 0.2357(5) 0.57822(18) 0.08292(13) 0.141(2) Uani 1 1 d . . . . .
F5 F 0.2483(5) 0.49352(16) 0.02884(19) 0.141(2) Uani 1 1 d . . . . .
F4 F 0.1119(3) 0.5436(3) 0.0237(2) 0.163(2) Uani 1 1 d . . . . .
C27 C 0.4141(3) 0.5902(2) -0.15217(17) 0.0368(9) Uani 1 1 d . U . . .
F3 F 0.4848(6) 0.5471(5) -0.1237(2) 0.079(3) Uani 0.622(9) 1 d . U P A 1
F2 F 0.3657(4) 0.5493(4) -0.1983(3) 0.071(2) Uani 0.622(9) 1 d . U P A 1
F1 F 0.4602(7) 0.6353(2) -0.1803(5) 0.091(3) Uani 0.622(9) 1 d . U P A 1
F3' F 0.4338(13) 0.5288(4) -0.1508(8) 0.090(5) Uani 0.378(9) 1 d . U P A 2
F2' F 0.3961(9) 0.6115(9) -0.2082(3) 0.086(5) Uani 0.378(9) 1 d . U P A 2
F1' F 0.5132(6) 0.6186(7) -0.1336(4) 0.073(3) Uani 0.378(9) 1 d . U P A 2
B1 B 0.1857(3) 0.78618(19) -0.07957(17) 0.0239(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.894(2) . ?
Ni1 C17 1.998(4) . ?
Ni1 C18 2.014(4) . ?
Ni1 C19 2.034(4) . ?
Ni1 P1 2.1707(10) . ?
P1 N1 1.758(3) . ?
P1 C13 1.864(4) . ?
P1 C9 1.871(4) . ?
O1 C1 1.257(4) . ?
C22 C23 1.392(5) . ?
C22 C21 1.401(5) . ?
N1 C1 1.352(4) . ?
N1 C2 1.482(4) . ?
C54 C55 1.380(5) . ?
C54 C53 1.385(5) . ?
C45 C46 1.381(5) . ?
C45 C44 1.398(5) . ?
C45 C48 1.488(5) . ?
C55 C56 1.390(5) . ?
C55 C58 1.493(5) . ?
C52 C53 1.392(5) . ?
C52 C51 1.396(5) . ?
C56 C51 1.401(5) . ?
C31 C36 1.393(5) . ?
C31 C32 1.407(5) . ?
C31 B1 1.642(5) . ?
C36 C35 1.398(5) . ?
C1 C3 1.485(5) . ?
C46 C41 1.402(5) . ?
C8 C7 1.379(5) . ?
C8 C3 1.390(5) . ?
C23 C24 1.382(5) . ?
C23 C27 1.495(5) . ?
C44 C43 1.372(5) . ?
C51 B1 1.645(5) . ?
C34 C35 1.377(5) . ?
C34 C33 1.388(5) . ?
C43 C42 1.399(5) . ?
C43 C47 1.491(5) . ?
C3 C4 1.385(5) . ?
C21 C26 1.404(5) . ?
C21 B1 1.637(5) . ?
C42 C41 1.394(5) . ?
C25 C26 1.383(5) . ?
C25 C24 1.387(5) . ?
C25 C28 1.487(5) . ?
C53 C57 1.492(5) . ?
C17 C18 1.401(7) . ?
C7 C6 1.378(5) . ?
C32 C33 1.383(5) . ?
C41 B1 1.644(5) . ?
C33 C37 1.485(5) . ?
C35 C38 1.486(5) . ?
C19 C18 1.369(6) . ?
C58 F19 1.321(4) . ?
C58 F20 1.324(4) . ?
C58 F21 1.332(4) . ?
C6 C5 1.380(6) . ?
C48 F15 1.328(4) . ?
C48 F14 1.335(5) . ?
C48 F13 1.343(4) . ?
C57 F22 1.333(4) . ?
C57 F24 1.335(4) . ?
C57 F23 1.338(4) . ?
C28 F6 1.256(5) . ?
C28 F5 1.267(5) . ?
C28 F4 1.300(5) . ?
C38 F12 1.294(5) . ?
C38 F10 1.319(5) . ?
C38 F11 1.322(5) . ?
C12 C9 1.539(6) . ?
C4 C5 1.380(5) . ?
C16 C13 1.557(6) . ?
C9 C10 1.516(6) . ?
C9 C11 1.539(6) . ?
C13 C15 1.520(5) . ?
C13 C14 1.536(6) . ?
C47 F18 1.309(5) . ?
C47 F16 1.338(5) . ?
C47 F17 1.340(5) . ?
C37 F7 1.326(5) . ?
C37 F9 1.328(5) . ?
C37 F8 1.332(5) . ?
C27 F3' 1.233(9) . ?
C27 F1 1.260(6) . ?
C27 F2' 1.267(8) . ?
C27 F3 1.327(7) . ?
C27 F2 1.361(6) . ?
C27 F1' 1.386(8) . ?

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
O1 Ni1 C17 167.38(14) . . ?
O1 Ni1 C18 129.39(17) . . ?
C17 Ni1 C18 40.88(19) . . ?
O1 Ni1 C19 95.05(13) . . ?
C17 Ni1 C19 72.73(17) . . ?
C18 Ni1 C19 39.52(18) . . ?
O1 Ni1 P1 86.13(7) . . ?
C17 Ni1 P1 105.91(12) . . ?
C18 Ni1 P1 140.62(15) . . ?
C19 Ni1 P1 176.89(13) . . ?
N1 P1 C13 105.70(15) . . ?
N1 P1 C9 104.94(16) . . ?
C13 P1 C9 115.26(18) . . ?
N1 P1 Ni1 97.22(9) . . ?
C13 P1 Ni1 111.36(12) . . ?
C9 P1 Ni1 119.40(14) . . ?
C1 O1 Ni1 120.7(2) . . ?
C23 C22 C21 122.1(3) . . ?
C1 N1 C2 120.7(3) . . ?
C1 N1 P1 114.7(2) . . ?
C2 N1 P1 124.5(2) . . ?
C55 C54 C53 117.8(3) . . ?
C46 C45 C44 120.8(3) . . ?
C46 C45 C48 121.8(3) . . ?
C44 C45 C48 117.3(3) . . ?
C54 C55 C56 121.0(3) . . ?
C54 C55 C58 120.4(3) . . ?
C56 C55 C58 118.6(3) . . ?
C53 C52 C51 122.1(3) . . ?
C55 C56 C51 122.3(3) . . ?
C36 C31 C32 115.7(3) . . ?
C36 C31 B1 124.9(3) . . ?
C32 C31 B1 119.3(3) . . ?
C31 C36 C35 122.0(3) . . ?
O1 C1 N1 120.9(3) . . ?
O1 C1 C3 116.1(3) . . ?
N1 C1 C3 123.0(3) . . ?
C45 C46 C41 122.5(3) . . ?
C7 C8 C3 119.9(3) . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 C27 118.9(3) . . ?
C22 C23 C27 120.1(3) . . ?
C43 C44 C45 117.9(3) . . ?
C52 C51 C56 115.6(3) . . ?
C52 C51 B1 124.0(3) . . ?
C56 C51 B1 120.4(3) . . ?
C35 C34 C33 118.8(3) . . ?
C44 C43 C42 120.8(3) . . ?
C44 C43 C47 121.0(3) . . ?
C42 C43 C47 118.2(3) . . ?
C4 C3 C8 119.5(3) . . ?
C4 C3 C1 122.2(3) . . ?
C8 C3 C1 117.9(3) . . ?
C22 C21 C26 115.2(3) . . ?
C22 C21 B1 123.9(3) . . ?
C26 C21 B1 120.7(3) . . ?
C41 C42 C43 122.5(3) . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 C28 119.7(3) . . ?
C24 C25 C28 119.7(3) . . ?
C54 C53 C52 121.1(3) . . ?
C54 C53 C57 118.7(3) . . ?
C52 C53 C57 120.1(3) . . ?
C18 C17 Ni1 70.2(2) . . ?
C6 C7 C8 120.4(3) . . ?
C33 C32 C31 122.7(3) . . ?
C42 C41 C46 115.4(3) . . ?
C42 C41 B1 122.6(3) . . ?
C46 C41 B1 121.7(3) . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 C37 121.6(3) . . ?
C34 C33 C37 118.4(3) . . ?
C25 C26 C21 122.7(3) . . ?
C23 C24 C25 118.0(3) . . ?
C34 C35 C36 120.7(3) . . ?
C34 C35 C38 120.5(3) . . ?
C36 C35 C38 118.7(3) . . ?
C18 C19 Ni1 69.5(2) . . ?
F19 C58 F20 106.5(3) . . ?
F19 C58 F21 106.7(3) . . ?
F20 C58 F21 105.0(3) . . ?
F19 C58 C55 113.7(3) . . ?
F20 C58 C55 112.9(3) . . ?
F21 C58 C55 111.4(3) . . ?
C7 C6 C5 119.8(3) . . ?
F15 C48 F14 106.0(3) . . ?
F15 C48 F13 105.6(3) . . ?
F14 C48 F13 105.4(3) . . ?
F15 C48 C45 113.9(3) . . ?
F14 C48 C45 113.1(3) . . ?
F13 C48 C45 112.1(3) . . ?
F22 C57 F24 105.8(3) . . ?
F22 C57 F23 106.4(3) . . ?
F24 C57 F23 106.4(3) . . ?
F22 C57 C53 113.0(3) . . ?
F24 C57 C53 112.3(3) . . ?
F23 C57 C53 112.5(3) . . ?
F6 C28 F5 108.7(4) . . ?
F6 C28 F4 103.7(4) . . ?
F5 C28 F4 101.0(5) . . ?
F6 C28 C25 114.7(3) . . ?
F5 C28 C25 115.2(3) . . ?
F4 C28 C25 112.1(3) . . ?
F12 C38 F10 105.7(4) . . ?
F12 C38 F11 106.3(4) . . ?
F10 C38 F11 103.9(3) . . ?
F12 C38 C35 113.4(3) . . ?
F10 C38 C35 113.4(3) . . ?
F11 C38 C35 113.3(3) . . ?
C5 C4 C3 120.1(3) . . ?
C10 C9 C12 109.1(4) . . ?
C10 C9 C11 110.6(4) . . ?
C12 C9 C11 108.0(3) . . ?
C10 C9 P1 106.2(3) . . ?
C12 C9 P1 108.0(3) . . ?
C11 C9 P1 114.9(3) . . ?
C15 C13 C14 111.0(3) . . ?
C15 C13 C16 107.5(4) . . ?
C14 C13 C16 107.2(3) . . ?
C15 C13 P1 118.3(3) . . ?
C14 C13 P1 107.4(3) . . ?
C16 C13 P1 104.8(3) . . ?
F18 C47 F16 108.2(4) . . ?
F18 C47 F17 105.0(3) . . ?
F16 C47 F17 103.7(4) . . ?
F18 C47 C43 114.4(3) . . ?
F16 C47 C43 112.3(3) . . ?
F17 C47 C43 112.6(3) . . ?
C6 C5 C4 120.3(3) . . ?
C19 C18 C17 119.3(5) . . ?
C19 C18 Ni1 71.0(2) . . ?
C17 C18 Ni1 68.9(2) . . ?
F7 C37 F9 105.9(4) . . ?
F7 C37 F8 106.3(4) . . ?
F9 C37 F8 105.2(3) . . ?
F7 C37 C33 113.8(3) . . ?
F9 C37 C33 112.7(4) . . ?
F8 C37 C33 112.2(3) . . ?
F3' C27 F2' 110.9(9) . . ?
F1 C27 F3 110.2(6) . . ?
F1 C27 F2 105.1(6) . . ?
F3 C27 F2 99.9(5) . . ?
F3' C27 F1' 102.4(8) . . ?
F2' C27 F1' 100.8(8) . . ?
F3' C27 C23 116.9(5) . . ?
F1 C27 C23 116.1(4) . . ?
F2' C27 C23 114.4(5) . . ?
F3 C27 C23 112.7(4) . . ?
F2 C27 C23 111.4(3) . . ?
F1' C27 C23 109.5(4) . . ?
C21 B1 C31 112.8(3) . . ?
C21 B1 C41 113.0(3) . . ?
C31 B1 C41 104.6(2) . . ?
C21 B1 C51 104.9(2) . . ?
C31 B1 C51 110.3(3) . . ?
C41 B1 C51 111.4(3) . . ?

_refine_diff_density_max         1.073
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_0_sq
_database_code_depnum_ccdc_archive 'CCDC 1973964'
loop_
_audit_author_name
_audit_author_address
'LEI CUI'
;Changchun Institute of Applied Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-12-26 deposited with the CCDC.	2020-08-28 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            'C23 H25 Cl N O3 P Pd'
_chemical_formula_weight         536.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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'
H H 0.0000 0.0000 '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                   8.6330(4)
_cell_length_b                   10.4214(5)
_cell_length_c                   16.3267(8)
_cell_angle_alpha                78.0730(10)
_cell_angle_beta                 86.9240(10)
_cell_angle_gamma                70.4470(10)
_cell_volume                     1354.10(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9839
_cell_measurement_theta_min      2.7911
_cell_measurement_theta_max      27.4371

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   0.6464
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.863
_shelx_estimated_absorpt_T_min   0.807
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28327
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.504
_diffrn_reflns_theta_max         27.440
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6106
_reflns_number_gt                5680
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+4.4627P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6106
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_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 0.64332(3) 0.61100(2) 0.21702(2) 0.02212(8) Uani 1 1 d . . . . .
P1 P 0.38381(9) 0.71437(8) 0.18201(5) 0.02173(16) Uani 1 1 d . . . . .
Cl1 Cl 0.91514(9) 0.46723(8) 0.25570(5) 0.02875(16) Uani 1 1 d . . . . .
O1 O 0.5353(3) 0.4784(3) 0.30647(17) 0.0406(6) Uani 1 1 d . . . . .
O2 O 0.4548(3) 0.7852(2) 0.00889(15) 0.0303(5) Uani 1 1 d . . . . .
O3 O 0.3763(3) 0.8819(3) 0.30159(16) 0.0414(6) Uani 1 1 d . . . . .
N1 N 0.2892(3) 0.6440(3) 0.26787(16) 0.0248(5) Uani 1 1 d . . . . .
C1 C 0.3862(4) 0.5312(3) 0.3199(2) 0.0283(6) Uani 1 1 d . . . . .
C2 C 0.1131(4) 0.7085(4) 0.2834(2) 0.0322(7) Uani 1 1 d . . . . .
H2A H 0.065287 0.788958 0.238300 0.048 Uiso 1 1 calc R U . . .
H2B H 0.056589 0.640662 0.285082 0.048 Uiso 1 1 calc R U . . .
H2C H 0.100314 0.738872 0.337029 0.048 Uiso 1 1 calc R U . . .
C3 C 0.3167(4) 0.4660(4) 0.3966(2) 0.0306(7) Uani 1 1 d . . . . .
C4 C 0.2882(9) 0.5251(7) 0.4654(3) 0.081(2) Uani 1 1 d . . . . .
H4A H 0.305454 0.611097 0.463252 0.097 Uiso 1 1 calc R U . . .
C5 C 0.2341(9) 0.4600(8) 0.5385(3) 0.088(2) Uani 1 1 d . . . . .
H5A H 0.214269 0.501423 0.586416 0.105 Uiso 1 1 calc R U . . .
C6 C 0.2096(6) 0.3380(7) 0.5418(3) 0.0707(17) Uani 1 1 d . . . . .
H6A H 0.174642 0.292545 0.592313 0.085 Uiso 1 1 calc R U . . .
C7 C 0.2347(10) 0.2804(7) 0.4733(4) 0.096(2) Uani 1 1 d . . . . .
H7A H 0.214964 0.195426 0.475373 0.116 Uiso 1 1 calc R U . . .
C8 C 0.2893(8) 0.3448(6) 0.3997(3) 0.0711(17) Uani 1 1 d . . . . .
H8A H 0.307272 0.303646 0.351760 0.085 Uiso 1 1 calc R U . . .
C9 C 0.2709(4) 0.8974(3) 0.1699(2) 0.0261(6) Uani 1 1 d . . . . .
C10 C 0.2806(4) 0.9644(3) 0.2348(2) 0.0299(7) Uani 1 1 d . . . . .
C11 C 0.1912(5) 1.1047(4) 0.2283(2) 0.0363(8) Uani 1 1 d . . . . .
H11A H 0.196868 1.150706 0.271993 0.044 Uiso 1 1 calc R U . . .
C12 C 0.0944(5) 1.1769(4) 0.1582(3) 0.0392(8) Uani 1 1 d . . . . .
H12A H 0.033488 1.272634 0.154232 0.047 Uiso 1 1 calc R U . . .
C13 C 0.0841(5) 1.1132(4) 0.0939(3) 0.0380(8) Uani 1 1 d . . . . .
H13A H 0.017481 1.164498 0.045798 0.046 Uiso 1 1 calc R U . . .
C14 C 0.1722(4) 0.9733(3) 0.1000(2) 0.0306(7) Uani 1 1 d . . . . .
H14A H 0.164956 0.928583 0.055927 0.037 Uiso 1 1 calc R U . . .
C15 C 0.3779(6) 0.9379(5) 0.3734(3) 0.0578(12) Uani 1 1 d . . . . .
H15A H 0.451864 0.866957 0.416156 0.087 Uiso 1 1 calc R U . . .
H15B H 0.416406 1.018041 0.358187 0.087 Uiso 1 1 calc R U . . .
H15C H 0.266545 0.967552 0.395551 0.087 Uiso 1 1 calc R U . . .
C16 C 0.3155(4) 0.6568(3) 0.09717(18) 0.0216(6) Uani 1 1 d . . . . .
C17 C 0.3681(4) 0.6963(3) 0.01594(19) 0.0231(6) Uani 1 1 d . . . . .
C18 C 0.3310(4) 0.6450(3) -0.0498(2) 0.0273(6) Uani 1 1 d . . . . .
H18A H 0.366652 0.671881 -0.104724 0.033 Uiso 1 1 calc R U . . .
C19 C 0.2417(4) 0.5545(3) -0.0346(2) 0.0299(7) Uani 1 1 d . . . . .
H19A H 0.216708 0.518949 -0.079420 0.036 Uiso 1 1 calc R U . . .
C20 C 0.1887(4) 0.5154(3) 0.0448(2) 0.0310(7) Uani 1 1 d . . . . .
H20A H 0.126505 0.453893 0.054442 0.037 Uiso 1 1 calc R U . . .
C21 C 0.2263(4) 0.5661(3) 0.1109(2) 0.0271(6) Uani 1 1 d . . . . .
H21A H 0.190729 0.538293 0.165737 0.033 Uiso 1 1 calc R U . . .
C22 C 0.5019(5) 0.8388(4) -0.0722(2) 0.0428(9) Uani 1 1 d . . . . .
H22A H 0.563254 0.901012 -0.067859 0.064 Uiso 1 1 calc R U . . .
H22B H 0.571375 0.761784 -0.097429 0.064 Uiso 1 1 calc R U . . .
H22C H 0.403370 0.890428 -0.107400 0.064 Uiso 1 1 calc R U . . .
C23 C 0.7239(5) 0.7570(4) 0.1424(3) 0.0448(10) Uani 1 1 d . . . . .
H23A H 0.843476 0.729926 0.148692 0.067 Uiso 1 1 calc R U . . .
H23B H 0.695424 0.764444 0.083931 0.067 Uiso 1 1 calc R U . . .
H23C H 0.671594 0.846950 0.158717 0.067 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 C23 2.033(4) . ?
Pd1 P1 2.1850(8) . ?
Pd1 O1 2.189(2) . ?
Pd1 Cl1 2.3590(8) . ?
P1 N1 1.738(3) . ?
P1 C9 1.802(3) . ?
P1 C16 1.815(3) . ?
O1 C1 1.247(4) . ?
O2 C17 1.357(4) . ?
O2 C22 1.421(4) . ?
O3 C10 1.359(4) . ?
O3 C15 1.416(4) . ?
N1 C1 1.345(4) . ?
N1 C2 1.474(4) . ?
C1 C3 1.493(4) . ?
C3 C4 1.363(6) . ?
C3 C8 1.351(6) . ?
C4 C5 1.387(7) . ?
C5 C6 1.347(9) . ?
C6 C7 1.350(9) . ?
C7 C8 1.390(7) . ?
C9 C14 1.390(5) . ?
C9 C10 1.404(4) . ?
C10 C11 1.391(5) . ?
C11 C12 1.378(6) . ?
C12 C13 1.373(6) . ?
C13 C14 1.386(5) . ?
C16 C21 1.385(4) . ?
C16 C17 1.403(4) . ?
C17 C18 1.388(4) . ?
C18 C19 1.384(5) . ?
C19 C20 1.378(5) . ?
C20 C21 1.392(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 Pd1 P1 95.67(12) . . ?
C23 Pd1 O1 171.59(15) . . ?
P1 Pd1 O1 80.29(7) . . ?
C23 Pd1 Cl1 91.49(12) . . ?
P1 Pd1 Cl1 171.17(3) . . ?
O1 Pd1 Cl1 93.26(7) . . ?
N1 P1 C9 101.88(14) . . ?
N1 P1 C16 102.07(13) . . ?
C9 P1 C16 106.30(14) . . ?
N1 P1 Pd1 101.36(9) . . ?
C9 P1 Pd1 126.71(11) . . ?
C16 P1 Pd1 114.61(10) . . ?
C1 O1 Pd1 115.5(2) . . ?
C17 O2 C22 118.4(3) . . ?
C10 O3 C15 118.6(3) . . ?
C1 N1 C2 122.4(3) . . ?
C1 N1 P1 116.5(2) . . ?
C2 N1 P1 121.1(2) . . ?
O1 C1 N1 121.8(3) . . ?
O1 C1 C3 118.0(3) . . ?
N1 C1 C3 120.3(3) . . ?
C4 C3 C8 119.6(4) . . ?
C4 C3 C1 120.0(4) . . ?
C8 C3 C1 120.4(3) . . ?
C3 C4 C5 120.1(6) . . ?
C6 C5 C4 120.1(5) . . ?
C7 C6 C5 120.0(5) . . ?
C6 C7 C8 120.4(6) . . ?
C3 C8 C7 119.9(5) . . ?
C14 C9 C10 119.1(3) . . ?
C14 C9 P1 122.6(2) . . ?
C10 C9 P1 118.3(3) . . ?
O3 C10 C11 125.1(3) . . ?
O3 C10 C9 115.3(3) . . ?
C11 C10 C9 119.6(3) . . ?
C12 C11 C10 119.8(3) . . ?
C13 C12 C11 121.4(3) . . ?
C12 C13 C14 119.2(3) . . ?
C9 C14 C13 120.9(3) . . ?
C21 C16 C17 119.2(3) . . ?
C21 C16 P1 122.3(2) . . ?
C17 C16 P1 118.2(2) . . ?
O2 C17 C18 124.9(3) . . ?
O2 C17 C16 114.8(3) . . ?
C18 C17 C16 120.3(3) . . ?
C19 C18 C17 119.5(3) . . ?
C18 C19 C20 120.8(3) . . ?
C19 C20 C21 119.9(3) . . ?
C16 C21 C20 120.4(3) . . ?

_refine_diff_density_max         4.511
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.103



