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

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

data_210402f
_database_code_depnum_ccdc_archive 'CCDC 2155040'
loop_
_audit_author_name
_audit_author_address
'Shengyu Dai'
;Anhui University
China
;
_audit_update_record             
;
2022-02-27 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H45 Cl N2 Pd'
_chemical_formula_weight         791.71

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   11.1910(13)
_cell_length_b                   18.5238(19)
_cell_length_c                   21.495(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4455.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5458
_cell_measurement_theta_min      2.191
_cell_measurement_theta_max      27.569

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      1.176
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8227
_exptl_absorpt_correction_T_max  0.9186
_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            18177
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.1027
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.01
_reflns_number_total             7782
_reflns_number_gt                5387
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0562P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_number_reflns         7782
_refine_ls_number_parameters     476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1404
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.43382(5) 0.60435(3) 0.64153(2) 0.04232(15) Uani 1 1 d . . .
Cl1 Cl 0.5494(4) 0.5113(3) 0.6150(2) 0.0539(9) Uani 0.588(5) 1 d P A 1
Cl1' Cl 0.5820(5) 0.6341(3) 0.7095(3) 0.0539(9) Uani 0.412(5) 1 d P A 2
N1 N 0.2976(5) 0.5869(2) 0.5776(2) 0.0358(12) Uani 1 1 d . A .
N2 N 0.3247(5) 0.6915(3) 0.6569(2) 0.0490(15) Uani 1 1 d . A .
C1 C 0.1056(6) 0.6335(4) 0.5371(3) 0.059(2) Uani 1 1 d . A .
H1A H 0.1084 0.5918 0.5107 0.088 Uiso 1 1 calc R . .
H1B H 0.1043 0.6763 0.5119 0.088 Uiso 1 1 calc R . .
H1C H 0.0349 0.6317 0.5623 0.088 Uiso 1 1 calc R . .
C2 C 0.2137(6) 0.6346(3) 0.5782(3) 0.0404(16) Uani 1 1 d . . .
C3 C 0.2291(7) 0.6942(3) 0.6234(3) 0.0454(17) Uani 1 1 d . A .
C4 C 0.1351(7) 0.7519(4) 0.6258(4) 0.067(2) Uani 1 1 d . . .
H4A H 0.1591 0.7887 0.6546 0.100 Uiso 1 1 calc R A .
H4B H 0.0608 0.7311 0.6391 0.100 Uiso 1 1 calc R . .
H4C H 0.1254 0.7726 0.5852 0.100 Uiso 1 1 calc R . .
C5 C 0.2897(6) 0.5263(3) 0.5373(2) 0.0378(15) Uani 1 1 d . . .
C6 C 0.3475(7) 0.5306(4) 0.4794(3) 0.0431(17) Uani 1 1 d . A .
C7 C 0.3403(8) 0.4700(4) 0.4417(3) 0.066(2) Uani 1 1 d . . .
H7 H 0.3770 0.4715 0.4029 0.079 Uiso 1 1 calc R A .
C8 C 0.2820(9) 0.4080(4) 0.4587(3) 0.077(3) Uani 1 1 d . A .
C9 C 0.2338(7) 0.4043(4) 0.5182(3) 0.056(2) Uani 1 1 d . . .
H9 H 0.1992 0.3613 0.5316 0.067 Uiso 1 1 calc R A .
C10 C 0.2360(6) 0.4627(3) 0.5579(3) 0.0398(16) Uani 1 1 d . A .
C11 C 0.2782(13) 0.3442(5) 0.4171(4) 0.126(5) Uani 1 1 d . . .
H11A H 0.2485 0.3584 0.3771 0.189 Uiso 1 1 calc R A .
H11B H 0.2266 0.3082 0.4347 0.189 Uiso 1 1 calc R . .
H11C H 0.3573 0.3247 0.4127 0.189 Uiso 1 1 calc R . .
C12 C 0.4243(7) 0.5957(3) 0.4627(2) 0.0477(16) Uani 1 1 d . . .
H12 H 0.4744 0.6041 0.4994 0.057 Uiso 1 1 calc R A .
C13 C 0.3576(7) 0.6676(4) 0.4523(3) 0.0477(18) Uani 1 1 d . A .
C14 C 0.2814(9) 0.6781(5) 0.4028(3) 0.071(2) Uani 1 1 d . . .
C15 C 0.2226(9) 0.7449(6) 0.3951(5) 0.085(3) Uani 1 1 d . A .
H15 H 0.1708 0.7524 0.3619 0.102 Uiso 1 1 calc R . .
C16 C 0.2433(11) 0.7979(6) 0.4373(6) 0.100(4) Uani 1 1 d . . .
H16 H 0.2055 0.8422 0.4320 0.120 Uiso 1 1 calc R A .
C17 C 0.3163(9) 0.7891(5) 0.4867(4) 0.067(2) Uani 1 1 d . A .
H17 H 0.3261 0.8259 0.5156 0.081 Uiso 1 1 calc R . .
C18 C 0.3764(7) 0.7241(4) 0.4932(4) 0.0549(19) Uani 1 1 d . . .
H18 H 0.4304 0.7184 0.5258 0.066 Uiso 1 1 calc R A .
C19 C 0.5091(8) 0.5778(4) 0.4124(4) 0.055(2) Uani 1 1 d . A .
C20 C 0.4909(9) 0.5823(4) 0.3483(4) 0.069(2) Uani 1 1 d . . .
C21 C 0.5752(14) 0.5613(6) 0.3059(5) 0.104(4) Uani 1 1 d . A .
H21 H 0.5612 0.5646 0.2633 0.124 Uiso 1 1 calc R . .
C22 C 0.6801(15) 0.5355(7) 0.3286(7) 0.120(5) Uani 1 1 d . . .
H22 H 0.7374 0.5208 0.3000 0.144 Uiso 1 1 calc R A .
C23 C 0.7086(12) 0.5292(7) 0.3915(7) 0.124(4) Uani 1 1 d . A .
H23 H 0.7815 0.5112 0.4052 0.149 Uiso 1 1 calc R . .
C24 C 0.6176(9) 0.5525(5) 0.4328(5) 0.083(3) Uani 1 1 d . . .
H24 H 0.6321 0.5506 0.4753 0.100 Uiso 1 1 calc R A .
C25 C 0.2647(10) 0.6187(6) 0.3557(4) 0.097(3) Uani 1 1 d . A .
H25A H 0.2003 0.6315 0.3276 0.116 Uiso 1 1 calc R . .
H25B H 0.2426 0.5745 0.3769 0.116 Uiso 1 1 calc R . .
C26 C 0.3788(12) 0.6062(7) 0.3185(4) 0.108(4) Uani 1 1 d . A .
H26A H 0.3599 0.5710 0.2866 0.129 Uiso 1 1 calc R . .
H26B H 0.3965 0.6511 0.2971 0.129 Uiso 1 1 calc R . .
C27 C 0.1956(7) 0.4570(3) 0.6270(3) 0.0420(16) Uani 1 1 d . . .
H27 H 0.2637 0.4757 0.6507 0.050 Uiso 1 1 calc R A .
C28 C 0.0931(6) 0.5021(4) 0.6478(3) 0.0465(17) Uani 1 1 d . A .
C29 C -0.0214(7) 0.4934(5) 0.6251(3) 0.054(2) Uani 1 1 d . . .
C30 C -0.1107(8) 0.5378(6) 0.6472(5) 0.091(3) Uani 1 1 d . A .
H30 H -0.1879 0.5313 0.6323 0.109 Uiso 1 1 calc R . .
C31 C -0.0914(8) 0.5897(6) 0.6891(5) 0.085(3) Uani 1 1 d . . .
H31 H -0.1539 0.6194 0.7018 0.102 Uiso 1 1 calc R A .
C32 C 0.0187(8) 0.5989(5) 0.7131(4) 0.076(2) Uani 1 1 d . A .
H32 H 0.0327 0.6343 0.7429 0.091 Uiso 1 1 calc R . .
C33 C 0.1103(7) 0.5553(4) 0.6929(3) 0.057(2) Uani 1 1 d . . .
H33 H 0.1861 0.5614 0.7098 0.068 Uiso 1 1 calc R A .
C34 C 0.1856(6) 0.3778(3) 0.6477(3) 0.0427(16) Uani 1 1 d . A .
C35 C 0.0835(8) 0.3358(4) 0.6423(4) 0.069(2) Uani 1 1 d . . .
C36 C 0.0860(11) 0.2663(5) 0.6642(4) 0.085(3) Uani 1 1 d . A .
H36 H 0.0174 0.2380 0.6619 0.102 Uiso 1 1 calc R . .
C37 C 0.1881(15) 0.2378(6) 0.6894(5) 0.108(4) Uani 1 1 d . . .
H37 H 0.1876 0.1911 0.7053 0.130 Uiso 1 1 calc R A .
C38 C 0.2880(12) 0.2767(6) 0.6913(4) 0.097(3) Uani 1 1 d . A .
H38 H 0.3592 0.2565 0.7052 0.117 Uiso 1 1 calc R . .
C39 C 0.2837(8) 0.3465(4) 0.6723(3) 0.064(2) Uani 1 1 d . . .
H39 H 0.3524 0.3744 0.6765 0.077 Uiso 1 1 calc R A .
C40 C -0.0491(8) 0.4323(5) 0.5836(4) 0.081(3) Uani 1 1 d . A .
H40A H 0.0031 0.4346 0.5476 0.097 Uiso 1 1 calc R . .
H40B H -0.1307 0.4372 0.5690 0.097 Uiso 1 1 calc R . .
C41 C -0.0348(9) 0.3587(6) 0.6145(4) 0.087(3) Uani 1 1 d . A .
H41A H -0.0940 0.3558 0.6473 0.105 Uiso 1 1 calc R . .
H41B H -0.0563 0.3226 0.5837 0.105 Uiso 1 1 calc R . .
C42 C 0.3472(7) 0.7479(4) 0.6993(3) 0.0533(19) Uani 1 1 d . . .
C43 C 0.4097(8) 0.8078(4) 0.6813(4) 0.073(2) Uani 1 1 d . A .
H43 H 0.4382 0.8126 0.6409 0.087 Uiso 1 1 calc R . .
C44 C 0.4286(12) 0.8600(5) 0.7243(6) 0.103(3) Uani 1 1 d . . .
H44 H 0.4701 0.9010 0.7118 0.124 Uiso 1 1 calc R A .
C45 C 0.3925(12) 0.8569(7) 0.7823(7) 0.125(6) Uani 1 1 d . A .
H45 H 0.4068 0.8950 0.8095 0.150 Uiso 1 1 calc R . .
C46 C 0.3332(12) 0.7962(9) 0.8018(5) 0.124(5) Uani 1 1 d . . .
H46 H 0.3083 0.7918 0.8429 0.149 Uiso 1 1 calc R A .
C47 C 0.3111(9) 0.7418(5) 0.7595(4) 0.087(3) Uani 1 1 d . A .
H47 H 0.2710 0.7005 0.7723 0.105 Uiso 1 1 calc R . .
C48 C 0.5509(16) 0.6185(10) 0.7163(9) 0.0539(9) Uani 0.588(5) 1 d P A 1
H48A H 0.5452 0.6672 0.7312 0.081 Uiso 0.588(5) 1 calc PR A 1
H48B H 0.6313 0.6091 0.7028 0.081 Uiso 0.588(5) 1 calc PR A 1
H48C H 0.5302 0.5856 0.7491 0.081 Uiso 0.588(5) 1 calc PR A 1
C48' C 0.518(3) 0.5019(19) 0.6115(16) 0.0539(9) Uani 0.412(5) 1 d P A 2
H48D H 0.4646 0.4764 0.5843 0.081 Uiso 0.412(5) 1 calc PR A 2
H48E H 0.5349 0.4727 0.6473 0.081 Uiso 0.412(5) 1 calc PR A 2
H48F H 0.5911 0.5122 0.5898 0.081 Uiso 0.412(5) 1 calc 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
Pd1 N2 2.051(6) . ?
Pd1 N1 2.079(5) . ?
Pd1 C48 2.090(17) . ?
Pd1 C48' 2.21(3) . ?
Pd1 Cl1 2.229(6) . ?
Pd1 Cl1' 2.278(6) . ?
N1 C2 1.289(8) . ?
N1 C5 1.421(7) . ?
N2 C3 1.291(8) . ?
N2 C42 1.409(8) . ?
C1 C2 1.498(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.480(9) . ?
C3 C4 1.499(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C10 1.395(8) . ?
C5 C6 1.403(8) . ?
C6 C7 1.387(9) . ?
C6 C12 1.525(9) . ?
C7 C8 1.370(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.390(10) . ?
C8 C11 1.483(10) . ?
C9 C10 1.379(9) . ?
C9 H9 0.9300 . ?
C10 C27 1.555(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C19 1.477(9) . ?
C12 C13 1.542(10) . ?
C12 H12 0.9800 . ?
C13 C14 1.378(10) . ?
C13 C18 1.384(10) . ?
C14 C15 1.411(13) . ?
C14 C25 1.507(12) . ?
C15 C16 1.357(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.349(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(11) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.374(12) . ?
C19 C20 1.394(11) . ?
C20 C21 1.369(13) . ?
C20 C26 1.477(13) . ?
C21 C22 1.359(18) . ?
C21 H21 0.9300 . ?
C22 C23 1.393(17) . ?
C22 H22 0.9300 . ?
C23 C24 1.418(14) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.524(14) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.489(9) . ?
C27 C34 1.537(9) . ?
C27 H27 0.9800 . ?
C28 C29 1.380(9) . ?
C28 C33 1.394(10) . ?
C29 C30 1.378(12) . ?
C29 C40 1.474(11) . ?
C30 C31 1.335(13) . ?
C30 H30 0.9300 . ?
C31 C32 1.347(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.376(11) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.350(10) . ?
C34 C35 1.387(10) . ?
C35 C36 1.372(11) . ?
C35 C41 1.513(12) . ?
C36 C37 1.371(15) . ?
C36 H36 0.9300 . ?
C37 C38 1.330(16) . ?
C37 H37 0.9300 . ?
C38 C39 1.357(12) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.526(12) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C47 1.359(10) . ?
C42 C43 1.368(10) . ?
C43 C44 1.354(12) . ?
C43 H43 0.9300 . ?
C44 C45 1.311(16) . ?
C44 H44 0.9300 . ?
C45 C46 1.371(18) . ?
C45 H45 0.9300 . ?
C46 C47 1.381(13) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48' H48D 0.9600 . ?
C48' H48E 0.9600 . ?
C48' H48F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 N1 78.0(2) . . ?
N2 Pd1 C48 98.7(5) . . ?
N1 Pd1 C48 171.2(6) . . ?
N2 Pd1 C48' 167.1(8) . . ?
N1 Pd1 C48' 89.2(8) . . ?
C48 Pd1 C48' 93.7(10) . . ?
N2 Pd1 Cl1 174.47(19) . . ?
N1 Pd1 Cl1 97.85(17) . . ?
C48 Pd1 Cl1 86.0(5) . . ?
C48' Pd1 Cl1 10.3(8) . . ?
N2 Pd1 Cl1' 98.0(2) . . ?
N1 Pd1 Cl1' 174.88(19) . . ?
C48 Pd1 Cl1' 11.5(6) . . ?
C48' Pd1 Cl1' 94.9(8) . . ?
Cl1 Pd1 Cl1' 85.91(18) . . ?
C2 N1 C5 120.2(6) . . ?
C2 N1 Pd1 114.9(4) . . ?
C5 N1 Pd1 124.9(4) . . ?
C3 N2 C42 118.8(6) . . ?
C3 N2 Pd1 115.7(4) . . ?
C42 N2 Pd1 125.5(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 115.7(6) . . ?
N1 C2 C1 124.9(6) . . ?
C3 C2 C1 119.4(6) . . ?
N2 C3 C2 115.7(6) . . ?
N2 C3 C4 126.1(6) . . ?
C2 C3 C4 118.2(6) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 121.9(6) . . ?
C10 C5 N1 120.0(5) . . ?
C6 C5 N1 117.9(5) . . ?
C7 C6 C5 116.5(6) . . ?
C7 C6 C12 122.4(6) . . ?
C5 C6 C12 120.9(5) . . ?
C8 C7 C6 123.4(6) . . ?
C8 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
C7 C8 C9 118.2(7) . . ?
C7 C8 C11 121.4(7) . . ?
C9 C8 C11 120.3(7) . . ?
C10 C9 C8 121.6(7) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C5 118.2(6) . . ?
C9 C10 C27 122.1(6) . . ?
C5 C10 C27 119.2(5) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C19 C12 C6 110.9(5) . . ?
C19 C12 C13 113.5(5) . . ?
C6 C12 C13 116.4(6) . . ?
C19 C12 H12 104.9 . . ?
C6 C12 H12 104.9 . . ?
C13 C12 H12 104.9 . . ?
C14 C13 C18 118.5(7) . . ?
C14 C13 C12 122.3(7) . . ?
C18 C13 C12 119.2(6) . . ?
C13 C14 C15 120.3(8) . . ?
C13 C14 C25 119.5(8) . . ?
C15 C14 C25 120.3(8) . . ?
C16 C15 C14 118.4(9) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C17 C16 C15 122.9(10) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C16 C17 C18 118.6(9) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C13 C18 C17 121.2(8) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C24 C19 C20 117.7(8) . . ?
C24 C19 C12 114.3(7) . . ?
C20 C19 C12 128.0(8) . . ?
C21 C20 C19 122.8(11) . . ?
C21 C20 C26 112.4(10) . . ?
C19 C20 C26 124.8(8) . . ?
C22 C21 C20 117.0(12) . . ?
C22 C21 H21 121.5 . . ?
C20 C21 H21 121.5 . . ?
C21 C22 C23 125.2(13) . . ?
C21 C22 H22 117.4 . . ?
C23 C22 H22 117.4 . . ?
C22 C23 C24 114.7(13) . . ?
C22 C23 H23 122.7 . . ?
C24 C23 H23 122.7 . . ?
C19 C24 C23 122.6(11) . . ?
C19 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C14 C25 C26 111.0(8) . . ?
C14 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C14 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C20 C26 C25 122.0(7) . . ?
C20 C26 H26A 106.8 . . ?
C25 C26 H26A 106.8 . . ?
C20 C26 H26B 106.8 . . ?
C25 C26 H26B 106.8 . . ?
H26A C26 H26B 106.7 . . ?
C28 C27 C34 113.1(5) . . ?
C28 C27 C10 118.2(6) . . ?
C34 C27 C10 111.3(5) . . ?
C28 C27 H27 104.2 . . ?
C34 C27 H27 104.2 . . ?
C10 C27 H27 104.2 . . ?
C29 C28 C33 117.2(7) . . ?
C29 C28 C27 122.9(6) . . ?
C33 C28 C27 119.9(6) . . ?
C30 C29 C28 118.8(8) . . ?
C30 C29 C40 121.0(8) . . ?
C28 C29 C40 119.9(8) . . ?
C31 C30 C29 123.1(9) . . ?
C31 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
C30 C31 C32 119.8(9) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 119.1(9) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C32 C33 C28 122.1(8) . . ?
C32 C33 H33 118.9 . . ?
C28 C33 H33 118.9 . . ?
C39 C34 C35 117.6(7) . . ?
C39 C34 C27 117.6(6) . . ?
C35 C34 C27 124.8(7) . . ?
C36 C35 C34 118.7(9) . . ?
C36 C35 C41 114.6(9) . . ?
C34 C35 C41 126.6(7) . . ?
C37 C36 C35 120.9(10) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C38 C37 C36 120.3(10) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 118.6(12) . . ?
C37 C38 H38 120.7 . . ?
C39 C38 H38 120.7 . . ?
C34 C39 C38 123.7(10) . . ?
C34 C39 H39 118.1 . . ?
C38 C39 H39 118.1 . . ?
C29 C40 C41 113.7(7) . . ?
C29 C40 H40A 108.8 . . ?
C41 C40 H40A 108.8 . . ?
C29 C40 H40B 108.8 . . ?
C41 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C35 C41 C40 120.9(8) . . ?
C35 C41 H41A 107.1 . . ?
C40 C41 H41A 107.1 . . ?
C35 C41 H41B 107.1 . . ?
C40 C41 H41B 107.1 . . ?
H41A C41 H41B 106.8 . . ?
C47 C42 C43 119.2(7) . . ?
C47 C42 N2 120.1(7) . . ?
C43 C42 N2 120.6(7) . . ?
C44 C43 C42 117.7(9) . . ?
C44 C43 H43 121.1 . . ?
C42 C43 H43 121.1 . . ?
C45 C44 C43 124.8(11) . . ?
C45 C44 H44 117.6 . . ?
C43 C44 H44 117.6 . . ?
C44 C45 C46 118.4(10) . . ?
C44 C45 H45 120.8 . . ?
C46 C45 H45 120.8 . . ?
C45 C46 C47 118.9(12) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
C42 C47 C46 120.9(11) . . ?
C42 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
Pd1 C48 H48A 109.5 . . ?
Pd1 C48 H48B 109.5 . . ?
Pd1 C48 H48C 109.5 . . ?
Pd1 C48' H48D 109.5 . . ?
Pd1 C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
Pd1 C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.036 -0.250 0.000 527.7 46.0
2 0.167 0.250 0.500 527.8 44.2
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.087
