# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_220527h
_database_code_depnum_ccdc_archive 'CCDC 2194287'
loop_
_audit_author_name
_audit_author_address
'Shengyu Dai'
;Anhui University
China
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C119 H143 Cl N2 Pd'
_chemical_formula_weight         1743.20

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           Monoclinic
_symmetry_space_group_name_H-M   P2/n

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

_cell_length_a                   14.2248(13)
_cell_length_b                   17.9165(16)
_cell_length_c                   22.501(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.050(4)
_cell_angle_gamma                90.00
_cell_volume                     5646.5(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2653
_cell_measurement_theta_min      2.172
_cell_measurement_theta_max      27.93

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          17.00
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      1.036
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1868
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1106
_exptl_absorpt_correction_T_max  0.9750
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            9918
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2152
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         25.02
_reflns_number_total             9918
_reflns_number_gt                3472
_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)+(0.0004P)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     SHELXL
_refine_ls_extinction_coef       0.00175(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9918
_refine_ls_number_parameters     563
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.1962
_refine_ls_R_factor_gt           0.0898
_refine_ls_wR_factor_ref         0.1474
_refine_ls_wR_factor_gt          0.1298
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.004
_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 0.2500 0.82355(4) 0.2500 0.0672(3) Uani 1 2 d S . .
Cl1 Cl 0.1637(6) 0.7328(3) 0.1975(4) 0.0682(13) Uani 0.50 1 d P A 1
N1 N 0.1663(3) 0.9108(3) 0.21655(19) 0.0495(13) Uani 1 1 d . A .
C1 C 0.1995(4) 0.9761(4) 0.2337(2) 0.0531(17) Uani 1 1 d . . .
C2 C 0.1485(4) 1.0468(3) 0.2257(2) 0.0665(18) Uani 1 1 d . A .
H2A H 0.1822 1.0809 0.2041 0.100 Uiso 1 1 calc R . .
H2B H 0.1441 1.0675 0.2645 0.100 Uiso 1 1 calc R . .
H2C H 0.0854 1.0387 0.2033 0.100 Uiso 1 1 calc R . .
C3 C 0.0730(5) 0.9053(3) 0.1861(3) 0.0579(17) Uani 1 1 d . . .
C4 C -0.0039(5) 0.8991(3) 0.2146(3) 0.0670(19) Uani 1 1 d . A .
C5 C -0.0960(5) 0.8961(4) 0.1816(3) 0.075(2) Uani 1 1 d . . .
H5 H -0.1474 0.8918 0.2019 0.090 Uiso 1 1 calc R A .
C6 C -0.1123(5) 0.8995(4) 0.1213(3) 0.071(2) Uani 1 1 d . A .
C7 C -0.0324(5) 0.9021(3) 0.0940(3) 0.0686(19) Uani 1 1 d . . .
H7 H -0.0421 0.9024 0.0520 0.082 Uiso 1 1 calc R A .
C8 C 0.0579(4) 0.9042(3) 0.1236(2) 0.0569(17) Uani 1 1 d . A .
C9 C -0.2129(4) 0.8971(5) 0.0865(3) 0.115(3) Uani 1 1 d . . .
H9A H -0.2389 0.8480 0.0893 0.173 Uiso 1 1 calc R A .
H9B H -0.2126 0.9090 0.0450 0.173 Uiso 1 1 calc R . .
H9C H -0.2515 0.9328 0.1032 0.173 Uiso 1 1 calc R . .
C10 C 0.0083(5) 0.8931(4) 0.2839(2) 0.0670(19) Uani 1 1 d . . .
H10 H 0.0774 0.8918 0.2984 0.080 Uiso 1 1 calc R A .
C11 C -0.0275(5) 0.9560(4) 0.3155(3) 0.0640(18) Uani 1 1 d . A .
C12 C -0.0159(5) 0.9539(4) 0.3759(3) 0.081(2) Uani 1 1 d . . .
H12 H 0.0110 0.9117 0.3961 0.097 Uiso 1 1 calc R A .
C13 C -0.0422(5) 1.0115(4) 0.4082(3) 0.085(2) Uani 1 1 d . A .
H13 H -0.0304 1.0079 0.4500 0.102 Uiso 1 1 calc R . .
C14 C -0.0848(5) 1.0741(4) 0.3826(3) 0.077(2) Uani 1 1 d . . .
C15 C -0.1010(6) 1.0762(4) 0.3222(3) 0.103(3) Uani 1 1 d . A .
H15 H -0.1317 1.1172 0.3021 0.124 Uiso 1 1 calc R . .
C16 C -0.0723(6) 1.0174(5) 0.2895(3) 0.095(2) Uani 1 1 d . . .
H16 H -0.0845 1.0203 0.2476 0.114 Uiso 1 1 calc R A .
C17 C -0.1109(6) 1.1397(5) 0.4164(3) 0.088(2) Uani 1 1 d . A .
H17 H -0.1739 1.1571 0.3965 0.105 Uiso 1 1 calc R . .
C18 C -0.1160(6) 1.1242(4) 0.4801(3) 0.110(3) Uani 1 1 d . . .
H18A H -0.0551 1.1046 0.5002 0.132 Uiso 1 1 calc R A .
H18B H -0.1643 1.0864 0.4820 0.132 Uiso 1 1 calc R . .
C19 C -0.1400(6) 1.1933(5) 0.5124(4) 0.126(3) Uani 1 1 d . A .
H19A H -0.2035 1.2097 0.4944 0.151 Uiso 1 1 calc R . .
H19B H -0.1409 1.1809 0.5542 0.151 Uiso 1 1 calc R . .
C20 C -0.0733(7) 1.2546(6) 0.5104(4) 0.134(3) Uani 1 1 d . . .
H20A H -0.0109 1.2416 0.5327 0.161 Uiso 1 1 calc R A .
H20B H -0.0955 1.2990 0.5285 0.161 Uiso 1 1 calc R . .
C21 C -0.0675(8) 1.2689(5) 0.4468(5) 0.154(4) Uani 1 1 d . A .
H21A H -0.0189 1.3064 0.4449 0.185 Uiso 1 1 calc R . .
H21B H -0.1280 1.2888 0.4265 0.185 Uiso 1 1 calc R . .
C22 C -0.0437(7) 1.1990(6) 0.4136(4) 0.136(3) Uani 1 1 d . . .
H22A H -0.0433 1.2114 0.3717 0.163 Uiso 1 1 calc R A .
H22B H 0.0198 1.1820 0.4312 0.163 Uiso 1 1 calc R . .
C23 C -0.0294(7) 0.8181(5) 0.3024(2) 0.0683(18) Uani 1 1 d . A .
C24 C -0.1214(6) 0.8077(5) 0.3078(3) 0.090(2) Uani 1 1 d . . .
H24 H -0.1651 0.8465 0.2990 0.108 Uiso 1 1 calc R A .
C25 C -0.1503(9) 0.7404(8) 0.3262(5) 0.140(4) Uani 1 1 d . A .
H25 H -0.2137 0.7351 0.3308 0.168 Uiso 1 1 calc R . .
C26 C -0.0923(11) 0.6814(8) 0.3379(4) 0.128(4) Uani 1 1 d . . .
C27 C -0.0026(10) 0.6923(6) 0.3344(4) 0.130(4) Uani 1 1 d . A .
H27 H 0.0400 0.6531 0.3447 0.156 Uiso 1 1 calc R . .
C28 C 0.0324(7) 0.7580(6) 0.3164(3) 0.108(3) Uani 1 1 d . . .
H28 H 0.0966 0.7624 0.3135 0.129 Uiso 1 1 calc R A .
C29 C -0.1277(12) 0.6124(7) 0.3559(5) 0.233(4) Uani 1 1 d DU A .
H29 H -0.1960 0.6233 0.3515 0.280 Uiso 1 1 calc R . .
C30 C -0.1039(11) 0.5955(6) 0.4208(5) 0.249(4) Uani 1 1 d DU . .
H30A H -0.1303 0.6350 0.4423 0.299 Uiso 1 1 calc R A .
H30B H -0.0351 0.5978 0.4324 0.299 Uiso 1 1 calc R . .
C31 C -0.1368(11) 0.5217(7) 0.4430(5) 0.262(5) Uani 1 1 d DU A .
H31A H -0.0972 0.5086 0.4811 0.315 Uiso 1 1 calc R . .
H31B H -0.2023 0.5260 0.4493 0.315 Uiso 1 1 calc R . .
C32 C -0.1299(12) 0.4618(7) 0.3971(6) 0.279(5) Uani 1 1 d DU . .
H32A H -0.0631 0.4494 0.3990 0.334 Uiso 1 1 calc R A .
H32B H -0.1617 0.4175 0.4086 0.334 Uiso 1 1 calc R . .
C33 C -0.1712(11) 0.4802(7) 0.3337(6) 0.261(5) Uani 1 1 d DU A .
H33A H -0.2398 0.4865 0.3299 0.313 Uiso 1 1 calc R . .
H33B H -0.1597 0.4392 0.3077 0.313 Uiso 1 1 calc R . .
C34 C -0.1284(11) 0.5501(7) 0.3137(6) 0.265(5) Uani 1 1 d DU . .
H34A H -0.0633 0.5398 0.3087 0.318 Uiso 1 1 calc R A .
H34B H -0.1640 0.5649 0.2747 0.318 Uiso 1 1 calc R . .
C35 C 0.1432(4) 0.9082(4) 0.0923(2) 0.0550(17) Uani 1 1 d . . .
H35 H 0.1955 0.8811 0.1173 0.066 Uiso 1 1 calc R A .
C36 C 0.1739(5) 0.9873(4) 0.0894(2) 0.0579(18) Uani 1 1 d . A .
C37 C 0.1105(5) 1.0445(5) 0.0744(2) 0.0694(19) Uani 1 1 d . . .
H37 H 0.0458 1.0339 0.0638 0.083 Uiso 1 1 calc R A .
C38 C 0.1404(6) 1.1162(5) 0.0746(3) 0.072(2) Uani 1 1 d . A .
H38 H 0.0958 1.1540 0.0638 0.086 Uiso 1 1 calc R . .
C39 C 0.2355(7) 1.1341(5) 0.0905(3) 0.079(2) Uani 1 1 d . . .
C40 C 0.2969(5) 1.0756(6) 0.1056(3) 0.080(2) Uani 1 1 d . A .
H40 H 0.3617 1.0856 0.1170 0.096 Uiso 1 1 calc R . .
C41 C 0.2669(6) 1.0042(5) 0.1044(3) 0.071(2) Uani 1 1 d . . .
H41 H 0.3113 0.9661 0.1141 0.085 Uiso 1 1 calc R A .
C42 C 0.2667(6) 1.2138(5) 0.0983(4) 0.107(3) Uani 1 1 d . A .
H42 H 0.3366 1.2124 0.1033 0.128 Uiso 1 1 calc R . .
C43 C 0.2462(8) 1.2519(6) 0.1508(4) 0.164(4) Uani 1 1 d . . .
H43A H 0.2761 1.2241 0.1862 0.196 Uiso 1 1 calc R A .
H43B H 0.1778 1.2498 0.1498 0.196 Uiso 1 1 calc R . .
C44 C 0.2766(10) 1.3310(7) 0.1592(5) 0.219(6) Uani 1 1 d D A .
H44A H 0.3458 1.3337 0.1671 0.263 Uiso 1 1 calc R . .
H44B H 0.2536 1.3516 0.1939 0.263 Uiso 1 1 calc R . .
C45 C 0.2384(11) 1.3766(7) 0.1040(6) 0.230(7) Uani 1 1 d D . .
H45A H 0.2627 1.4273 0.1086 0.276 Uiso 1 1 calc R A .
H45B H 0.1692 1.3784 0.0978 0.276 Uiso 1 1 calc R . .
C46 C 0.2713(11) 1.3390(7) 0.0517(7) 0.228(6) Uani 1 1 d . A .
H46A H 0.3406 1.3395 0.0579 0.274 Uiso 1 1 calc R . .
H46B H 0.2478 1.3665 0.0150 0.274 Uiso 1 1 calc R . .
C47 C 0.2359(9) 1.2578(6) 0.0442(4) 0.189(5) Uani 1 1 d . . .
H47A H 0.1667 1.2576 0.0347 0.227 Uiso 1 1 calc R A .
H47B H 0.2598 1.2352 0.0106 0.227 Uiso 1 1 calc R . .
C48 C 0.1232(4) 0.8699(4) 0.0312(3) 0.0568(17) Uani 1 1 d . A .
C49 C 0.1308(4) 0.9047(4) -0.0196(3) 0.070(2) Uani 1 1 d . . .
H49 H 0.1465 0.9552 -0.0182 0.084 Uiso 1 1 calc R A .
C50 C 0.1163(5) 0.8688(5) -0.0742(3) 0.077(2) Uani 1 1 d . A .
H50 H 0.1228 0.8945 -0.1092 0.092 Uiso 1 1 calc R . .
C51 C 0.0920(5) 0.7944(5) -0.0769(3) 0.086(2) Uani 1 1 d . . .
C52 C 0.0849(5) 0.7597(5) -0.0240(3) 0.100(3) Uani 1 1 d . A .
H52 H 0.0677 0.7096 -0.0244 0.120 Uiso 1 1 calc R . .
C53 C 0.1025(5) 0.7968(4) 0.0289(3) 0.074(2) Uani 1 1 d . . .
H53 H 0.1003 0.7712 0.0646 0.089 Uiso 1 1 calc R A .
C54 C 0.0690(7) 0.7537(5) -0.1368(3) 0.126(3) Uani 1 1 d . A .
H54 H 0.0222 0.7156 -0.1306 0.151 Uiso 1 1 calc R . .
C55 C 0.0244(8) 0.7948(6) -0.1870(3) 0.176(5) Uani 1 1 d . . .
H55A H 0.0661 0.8352 -0.1947 0.211 Uiso 1 1 calc R A .
H55B H -0.0340 0.8166 -0.1782 0.211 Uiso 1 1 calc R . .
C56 C 0.0010(10) 0.7462(7) -0.2436(4) 0.207(6) Uani 1 1 d . A .
H56A H -0.0507 0.7123 -0.2396 0.248 Uiso 1 1 calc R . .
H56B H -0.0195 0.7775 -0.2786 0.248 Uiso 1 1 calc R . .
C57 C 0.0860(11) 0.7033(8) -0.2517(5) 0.229(8) Uani 1 1 d . . .
H57A H 0.0695 0.6716 -0.2869 0.275 Uiso 1 1 calc R A .
H57B H 0.1349 0.7379 -0.2596 0.275 Uiso 1 1 calc R . .
C58 C 0.1207(11) 0.6626(7) -0.2064(4) 0.243(7) Uani 1 1 d D A .
H58A H 0.1765 0.6361 -0.2148 0.292 Uiso 1 1 calc R . .
H58B H 0.0738 0.6260 -0.1991 0.292 Uiso 1 1 calc R . .
C59 C 0.1489(7) 0.7127(7) -0.1500(4) 0.194(5) Uani 1 1 d D . .
H59A H 0.1747 0.6818 -0.1156 0.233 Uiso 1 1 calc R A .
H59B H 0.1984 0.7473 -0.1569 0.233 Uiso 1 1 calc R . .
C60 C 0.175(3) 0.7516(15) 0.1972(16) 0.0682(13) Uani 0.50 1 d P A 2
H60A H 0.2154 0.7117 0.1883 0.102 Uiso 0.50 1 calc PR A 2
H60B H 0.1464 0.7757 0.1603 0.102 Uiso 0.50 1 calc PR A 2
H60C H 0.1255 0.7317 0.2168 0.102 Uiso 0.50 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 C60 1.94(3) . ?
Pd1 C60 1.94(3) 2 ?
Pd1 N1 2.029(4) 2 ?
Pd1 N1 2.029(4) . ?
Pd1 Cl1 2.244(6) . ?
Pd1 Cl1 2.244(6) 2 ?
N1 C1 1.295(6) . ?
N1 C3 1.388(7) . ?
C1 C2 1.455(7) . ?
C1 C1 1.493(11) 2 ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.365(8) . ?
C3 C8 1.385(7) . ?
C4 C5 1.389(8) . ?
C4 C10 1.542(7) . ?
C5 C6 1.338(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(7) . ?
C6 C9 1.507(8) . ?
C7 C8 1.341(7) . ?
C7 H7 0.9300 . ?
C8 C35 1.507(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.471(8) . ?
C10 C23 1.530(9) . ?
C10 H10 0.9800 . ?
C11 C12 1.340(7) . ?
C11 C16 1.353(8) . ?
C12 C13 1.351(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.355(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.340(8) . ?
C14 C17 1.482(9) . ?
C15 C16 1.387(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.438(9) . ?
C17 C18 1.474(9) . ?
C17 H17 0.9800 . ?
C18 C19 1.505(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.457(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.470(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.526(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.349(8) . ?
C23 C28 1.392(9) . ?
C24 C25 1.362(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.339(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.307(13) . ?
C26 C29 1.420(15) . ?
C27 C28 1.366(11) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.463(8) . ?
C29 C30 1.471(8) . ?
C29 H29 0.9800 . ?
C30 C31 1.515(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.503(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.484(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.497(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.488(8) . ?
C35 C48 1.518(7) . ?
C35 H35 0.9800 . ?
C36 C41 1.343(8) . ?
C36 C37 1.367(8) . ?
C37 C38 1.352(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.376(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.368(9) . ?
C39 C42 1.496(10) . ?
C40 C41 1.347(8) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.439(11) . ?
C42 C47 1.452(10) . ?
C42 H42 0.9800 . ?
C43 C44 1.486(12) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.507(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.502(14) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.538(12) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.323(7) . ?
C48 C53 1.342(8) . ?
C49 C50 1.371(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.374(9) . ?
C50 H50 0.9300 . ?
C51 C52 1.363(9) . ?
C51 C54 1.516(9) . ?
C52 C53 1.349(8) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C55 1.405(9) . ?
C54 C59 1.428(10) . ?
C54 H54 0.9800 . ?
C55 C56 1.530(11) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.470(13) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.280(13) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.549(8) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 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
C60 Pd1 C60 97(2) . 2 ?
C60 Pd1 N1 164.4(10) . 2 ?
C60 Pd1 N1 93.4(11) 2 2 ?
C60 Pd1 N1 93.4(11) . . ?
C60 Pd1 N1 164.4(10) 2 . ?
N1 Pd1 N1 79.1(3) 2 . ?
C60 Pd1 Cl1 6.0(12) . . ?
C60 Pd1 Cl1 91.9(8) 2 . ?
N1 Pd1 Cl1 170.1(2) 2 . ?
N1 Pd1 Cl1 97.6(3) . . ?
C60 Pd1 Cl1 91.9(8) . 2 ?
C60 Pd1 Cl1 6.0(12) 2 2 ?
N1 Pd1 Cl1 97.6(3) 2 2 ?
N1 Pd1 Cl1 170.1(2) . 2 ?
Cl1 Pd1 Cl1 87.2(4) . 2 ?
C1 N1 C3 118.6(5) . . ?
C1 N1 Pd1 115.2(4) . . ?
C3 N1 Pd1 125.3(4) . . ?
N1 C1 C2 126.9(5) . . ?
N1 C1 C1 114.6(3) . 2 ?
C2 C1 C1 118.5(3) . 2 ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 118.8(6) . . ?
C4 C3 N1 123.4(5) . . ?
C8 C3 N1 117.8(6) . . ?
C3 C4 C5 120.7(6) . . ?
C3 C4 C10 121.5(6) . . ?
C5 C4 C10 117.8(6) . . ?
C6 C5 C4 121.4(6) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 116.2(6) . . ?
C5 C6 C9 120.4(6) . . ?
C7 C6 C9 123.3(6) . . ?
C8 C7 C6 124.8(6) . . ?
C8 C7 H7 117.6 . . ?
C6 C7 H7 117.6 . . ?
C7 C8 C3 118.0(6) . . ?
C7 C8 C35 123.3(5) . . ?
C3 C8 C35 118.7(5) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C23 111.9(5) . . ?
C11 C10 C4 116.7(5) . . ?
C23 C10 C4 110.7(5) . . ?
C11 C10 H10 105.5 . . ?
C23 C10 H10 105.5 . . ?
C4 C10 H10 105.5 . . ?
C12 C11 C16 115.3(7) . . ?
C12 C11 C10 118.6(6) . . ?
C16 C11 C10 126.2(6) . . ?
C11 C12 C13 121.8(7) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 123.4(6) . . ?
C12 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C15 C14 C13 116.0(7) . . ?
C15 C14 C17 119.0(7) . . ?
C13 C14 C17 125.0(6) . . ?
C14 C15 C16 120.2(7) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 123.2(6) . . ?
C11 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C22 C17 C18 109.2(7) . . ?
C22 C17 C14 109.6(7) . . ?
C18 C17 C14 114.1(7) . . ?
C22 C17 H17 107.9 . . ?
C18 C17 H17 107.9 . . ?
C14 C17 H17 107.9 . . ?
C17 C18 C19 111.5(7) . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 113.8(7) . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 C21 108.0(8) . . ?
C19 C20 H20A 110.1 . . ?
C21 C20 H20A 110.1 . . ?
C19 C20 H20B 110.1 . . ?
C21 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
C20 C21 C22 112.9(8) . . ?
C20 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C17 C22 C21 112.2(8) . . ?
C17 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C17 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C28 117.2(8) . . ?
C24 C23 C10 122.5(8) . . ?
C28 C23 C10 120.2(8) . . ?
C23 C24 C25 119.9(9) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 123.4(12) . . ?
C26 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
C27 C26 C25 116.4(14) . . ?
C27 C26 C29 123.1(15) . . ?
C25 C26 C29 120.4(14) . . ?
C26 C27 C28 123.9(13) . . ?
C26 C27 H27 118.1 . . ?
C28 C27 H27 118.1 . . ?
C27 C28 C23 119.0(9) . . ?
C27 C28 H28 120.5 . . ?
C23 C28 H28 120.5 . . ?
C26 C29 C34 116.2(11) . . ?
C26 C29 C30 115.5(11) . . ?
C34 C29 C30 117.4(12) . . ?
C26 C29 H29 101.1 . . ?
C34 C29 H29 101.1 . . ?
C30 C29 H29 101.1 . . ?
C29 C30 C31 118.5(11) . . ?
C29 C30 H30A 107.7 . . ?
C31 C30 H30A 107.7 . . ?
C29 C30 H30B 107.7 . . ?
C31 C30 H30B 107.7 . . ?
H30A C30 H30B 107.1 . . ?
C32 C31 C30 109.6(10) . . ?
C32 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C33 C32 C31 116.1(12) . . ?
C33 C32 H32A 108.3 . . ?
C31 C32 H32A 108.3 . . ?
C33 C32 H32B 108.3 . . ?
C31 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C32 C33 C34 111.2(12) . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C29 C34 C33 113.6(11) . . ?
C29 C34 H34A 108.8 . . ?
C33 C34 H34A 108.8 . . ?
C29 C34 H34B 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C8 109.4(5) . . ?
C36 C35 C48 113.6(5) . . ?
C8 C35 C48 111.3(5) . . ?
C36 C35 H35 107.4 . . ?
C8 C35 H35 107.4 . . ?
C48 C35 H35 107.4 . . ?
C41 C36 C37 118.1(7) . . ?
C41 C36 C35 119.2(7) . . ?
C37 C36 C35 122.6(7) . . ?
C38 C37 C36 121.2(7) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 121.1(7) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C40 C39 C38 116.2(8) . . ?
C40 C39 C42 122.5(9) . . ?
C38 C39 C42 120.8(9) . . ?
C41 C40 C39 122.4(8) . . ?
C41 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
C40 C41 C36 120.9(7) . . ?
C40 C41 H41 119.5 . . ?
C36 C41 H41 119.5 . . ?
C43 C42 C47 110.9(8) . . ?
C43 C42 C39 116.6(8) . . ?
C47 C42 C39 112.4(8) . . ?
C43 C42 H42 105.3 . . ?
C47 C42 H42 105.3 . . ?
C39 C42 H42 105.3 . . ?
C42 C43 C44 117.4(10) . . ?
C42 C43 H43A 107.9 . . ?
C44 C43 H43A 107.9 . . ?
C42 C43 H43B 107.9 . . ?
C44 C43 H43B 107.9 . . ?
H43A C43 H43B 107.2 . . ?
C43 C44 C45 111.0(10) . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C44 C45 C46 106.6(11) . . ?
C44 C45 H45A 110.4 . . ?
C46 C45 H45A 110.4 . . ?
C44 C45 H45B 110.4 . . ?
C46 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
C45 C46 C47 111.7(12) . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
C47 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C42 C47 C46 112.1(9) . . ?
C42 C47 H47A 109.2 . . ?
C46 C47 H47A 109.2 . . ?
C42 C47 H47B 109.2 . . ?
C46 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C49 C48 C53 118.5(6) . . ?
C49 C48 C35 122.6(7) . . ?
C53 C48 C35 118.7(6) . . ?
C48 C49 C50 122.1(7) . . ?
C48 C49 H49 119.0 . . ?
C50 C49 H49 119.0 . . ?
C49 C50 C51 119.5(7) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C52 C51 C50 117.4(7) . . ?
C52 C51 C54 121.2(8) . . ?
C50 C51 C54 121.3(8) . . ?
C51 C52 C53 121.0(8) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C48 C53 C52 121.4(7) . . ?
C48 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
C55 C54 C59 111.4(8) . . ?
C55 C54 C51 117.4(7) . . ?
C59 C54 C51 112.2(7) . . ?
C55 C54 H54 104.8 . . ?
C59 C54 H54 104.8 . . ?
C51 C54 H54 104.8 . . ?
C54 C55 C56 111.9(8) . . ?
C54 C55 H55A 109.2 . . ?
C56 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
C56 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C57 C56 C55 109.6(10) . . ?
C57 C56 H56A 109.7 . . ?
C55 C56 H56A 109.7 . . ?
C57 C56 H56B 109.7 . . ?
C55 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
C58 C57 C56 114.3(12) . . ?
C58 C57 H57A 108.7 . . ?
C56 C57 H57A 108.7 . . ?
C58 C57 H57B 108.7 . . ?
C56 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
C57 C58 C59 109.3(11) . . ?
C57 C58 H58A 109.8 . . ?
C59 C58 H58A 109.8 . . ?
C57 C58 H58B 109.8 . . ?
C59 C58 H58B 109.8 . . ?
H58A C58 H58B 108.3 . . ?
C54 C59 C58 111.6(8) . . ?
C54 C59 H59A 109.3 . . ?
C58 C59 H59A 109.3 . . ?
C54 C59 H59B 109.3 . . ?
C58 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
Pd1 C60 H60A 109.5 . . ?
Pd1 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Pd1 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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
C60 Pd1 N1 C1 -170.0(11) . . . . ?
C60 Pd1 N1 C1 59(4) 2 . . . ?
N1 Pd1 N1 C1 -3.9(3) 2 . . . ?
Cl1 Pd1 N1 C1 -174.4(5) . . . . ?
Cl1 Pd1 N1 C1 67.5(18) 2 . . . ?
C60 Pd1 N1 C3 21.0(12) . . . . ?
C60 Pd1 N1 C3 -110(4) 2 . . . ?
N1 Pd1 N1 C3 -172.9(5) 2 . . . ?
Cl1 Pd1 N1 C3 16.6(5) . . . . ?
Cl1 Pd1 N1 C3 -101.5(17) 2 . . . ?
C3 N1 C1 C2 1.3(9) . . . . ?
Pd1 N1 C1 C2 -168.4(4) . . . . ?
C3 N1 C1 C1 179.8(5) . . . 2 ?
Pd1 N1 C1 C1 10.0(8) . . . 2 ?
C1 N1 C3 C4 -86.1(8) . . . . ?
Pd1 N1 C3 C4 82.5(7) . . . . ?
C1 N1 C3 C8 95.6(7) . . . . ?
Pd1 N1 C3 C8 -95.7(6) . . . . ?
C8 C3 C4 C5 -3.8(10) . . . . ?
N1 C3 C4 C5 177.9(6) . . . . ?
C8 C3 C4 C10 174.6(6) . . . . ?
N1 C3 C4 C10 -3.6(10) . . . . ?
C3 C4 C5 C6 -0.2(10) . . . . ?
C10 C4 C5 C6 -178.7(7) . . . . ?
C4 C5 C6 C7 3.2(10) . . . . ?
C4 C5 C6 C9 -179.3(6) . . . . ?
C5 C6 C7 C8 -2.5(10) . . . . ?
C9 C6 C7 C8 -179.9(6) . . . . ?
C6 C7 C8 C3 -1.4(10) . . . . ?
C6 C7 C8 C35 -179.0(6) . . . . ?
C4 C3 C8 C7 4.5(9) . . . . ?
N1 C3 C8 C7 -177.2(6) . . . . ?
C4 C3 C8 C35 -177.8(6) . . . . ?
N1 C3 C8 C35 0.6(9) . . . . ?
C3 C4 C10 C11 113.5(7) . . . . ?
C5 C4 C10 C11 -68.0(8) . . . . ?
C3 C4 C10 C23 -117.0(7) . . . . ?
C5 C4 C10 C23 61.5(8) . . . . ?
C23 C10 C11 C12 52.9(8) . . . . ?
C4 C10 C11 C12 -178.1(6) . . . . ?
C23 C10 C11 C16 -127.0(7) . . . . ?
C4 C10 C11 C16 2.0(10) . . . . ?
C16 C11 C12 C13 -3.8(11) . . . . ?
C10 C11 C12 C13 176.3(6) . . . . ?
C11 C12 C13 C14 2.3(12) . . . . ?
C12 C13 C14 C15 0.7(12) . . . . ?
C12 C13 C14 C17 -177.2(7) . . . . ?
C13 C14 C15 C16 -1.7(12) . . . . ?
C17 C14 C15 C16 176.3(7) . . . . ?
C12 C11 C16 C15 2.7(11) . . . . ?
C10 C11 C16 C15 -177.4(7) . . . . ?
C14 C15 C16 C11 0.1(13) . . . . ?
C15 C14 C17 C22 -73.9(10) . . . . ?
C13 C14 C17 C22 104.0(9) . . . . ?
C15 C14 C17 C18 163.4(8) . . . . ?
C13 C14 C17 C18 -18.8(11) . . . . ?
C22 C17 C18 C19 55.4(10) . . . . ?
C14 C17 C18 C19 178.3(7) . . . . ?
C17 C18 C19 C20 -57.0(11) . . . . ?
C18 C19 C20 C21 54.4(11) . . . . ?
C19 C20 C21 C22 -53.4(12) . . . . ?
C18 C17 C22 C21 -55.3(10) . . . . ?
C14 C17 C22 C21 179.1(7) . . . . ?
C20 C21 C22 C17 56.6(12) . . . . ?
C11 C10 C23 C24 44.0(8) . . . . ?
C4 C10 C23 C24 -88.0(7) . . . . ?
C11 C10 C23 C28 -133.7(6) . . . . ?
C4 C10 C23 C28 94.3(7) . . . . ?
C28 C23 C24 C25 -0.2(10) . . . . ?
C10 C23 C24 C25 -178.0(7) . . . . ?
C23 C24 C25 C26 -2.0(15) . . . . ?
C24 C25 C26 C27 4.0(17) . . . . ?
C24 C25 C26 C29 -178.9(9) . . . . ?
C25 C26 C27 C28 -3.9(16) . . . . ?
C29 C26 C27 C28 179.1(9) . . . . ?
C26 C27 C28 C23 1.8(14) . . . . ?
C24 C23 C28 C27 0.3(10) . . . . ?
C10 C23 C28 C27 178.2(6) . . . . ?
C27 C26 C29 C34 -68.9(17) . . . . ?
C25 C26 C29 C34 114.1(15) . . . . ?
C27 C26 C29 C30 74.5(17) . . . . ?
C25 C26 C29 C30 -102.4(16) . . . . ?
C26 C29 C30 C31 -178.2(13) . . . . ?
C34 C29 C30 C31 -35(2) . . . . ?
C29 C30 C31 C32 37(2) . . . . ?
C30 C31 C32 C33 -48.0(19) . . . . ?
C31 C32 C33 C34 55.7(19) . . . . ?
C26 C29 C34 C33 -176.9(14) . . . . ?
C30 C29 C34 C33 40(2) . . . . ?
C32 C33 C34 C29 -49.4(19) . . . . ?
C7 C8 C35 C36 96.2(7) . . . . ?
C3 C8 C35 C36 -81.4(7) . . . . ?
C7 C8 C35 C48 -30.2(8) . . . . ?
C3 C8 C35 C48 152.2(6) . . . . ?
C8 C35 C36 C41 133.8(6) . . . . ?
C48 C35 C36 C41 -101.2(6) . . . . ?
C8 C35 C36 C37 -43.4(7) . . . . ?
C48 C35 C36 C37 81.7(7) . . . . ?
C41 C36 C37 C38 0.0(9) . . . . ?
C35 C36 C37 C38 177.1(6) . . . . ?
C36 C37 C38 C39 -0.6(10) . . . . ?
C37 C38 C39 C40 0.3(10) . . . . ?
C37 C38 C39 C42 -172.3(7) . . . . ?
C38 C39 C40 C41 0.7(10) . . . . ?
C42 C39 C40 C41 173.1(7) . . . . ?
C39 C40 C41 C36 -1.4(11) . . . . ?
C37 C36 C41 C40 1.0(9) . . . . ?
C35 C36 C41 C40 -176.2(6) . . . . ?
C40 C39 C42 C43 -100.0(10) . . . . ?
C38 C39 C42 C43 72.1(11) . . . . ?
C40 C39 C42 C47 130.3(9) . . . . ?
C38 C39 C42 C47 -57.5(11) . . . . ?
C47 C42 C43 C44 -49.6(14) . . . . ?
C39 C42 C43 C44 -179.9(10) . . . . ?
C42 C43 C44 C45 53.8(15) . . . . ?
C43 C44 C45 C46 -55.5(16) . . . . ?
C44 C45 C46 C47 58.7(16) . . . . ?
C43 C42 C47 C46 49.5(14) . . . . ?
C39 C42 C47 C46 -178.0(10) . . . . ?
C45 C46 C47 C42 -57.6(16) . . . . ?
C36 C35 C48 C49 -1.2(8) . . . . ?
C8 C35 C48 C49 122.8(6) . . . . ?
C36 C35 C48 C53 174.7(6) . . . . ?
C8 C35 C48 C53 -61.3(7) . . . . ?
C53 C48 C49 C50 1.4(10) . . . . ?
C35 C48 C49 C50 177.3(6) . . . . ?
C48 C49 C50 C51 0.7(10) . . . . ?
C49 C50 C51 C52 -0.9(11) . . . . ?
C49 C50 C51 C54 176.0(7) . . . . ?
C50 C51 C52 C53 -1.0(11) . . . . ?
C54 C51 C52 C53 -177.9(7) . . . . ?
C49 C48 C53 C52 -3.3(11) . . . . ?
C35 C48 C53 C52 -179.4(6) . . . . ?
C51 C52 C53 C48 3.2(11) . . . . ?
C52 C51 C54 C55 143.8(9) . . . . ?
C50 C51 C54 C55 -33.0(13) . . . . ?
C52 C51 C54 C59 -85.3(11) . . . . ?
C50 C51 C54 C59 97.9(10) . . . . ?
C59 C54 C55 C56 51.5(13) . . . . ?
C51 C54 C55 C56 -177.2(9) . . . . ?
C54 C55 C56 C57 -49.7(15) . . . . ?
C55 C56 C57 C58 56.6(18) . . . . ?
C56 C57 C58 C59 -59.3(19) . . . . ?
C55 C54 C59 C58 -54.2(13) . . . . ?
C51 C54 C59 C58 171.9(9) . . . . ?
C57 C58 C59 C54 58.4(17) . . . . ?

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 -0.092 0.500 0.908 1468.3 54.1
2 0.111 0.164 0.528 24.1 0.1
3 0.198 0.927 0.825 15.0 0.4
4 0.255 0.819 0.744 16.6 0.2
5 0.250 0.071 0.750 6.9 -0.4
6 0.303 0.939 0.670 12.6 0.3
7 0.389 0.164 0.972 24.4 0.1
8 0.611 0.836 0.028 24.2 0.3
9 0.698 0.073 0.325 14.2 0.4
10 0.755 0.181 0.244 18.0 0.2
11 0.750 0.929 0.250 6.9 -0.4
12 0.803 0.061 0.170 12.1 0.1
13 0.889 0.836 0.472 24.5 0.3
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.076
