# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_200718e
_database_code_depnum_ccdc_archive 'CCDC 2052788'
loop_
_audit_author_name
_audit_author_address
'Shengyu Dai'
;Anhui University
China
;
_audit_update_record             
;
2020-12-28 deposited with the CCDC.	2021-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H62 Cl2 N2 Pd'
_chemical_formula_weight         964.40

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(1)/c

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

_cell_length_a                   11.0865(11)
_cell_length_b                   24.739(2)
_cell_length_c                   18.0106(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.813(2)
_cell_angle_gamma                90.00
_cell_volume                     4852.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6381
_cell_measurement_theta_min      2.303
_cell_measurement_theta_max      27.424

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      1.331
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2016
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8355
_exptl_absorpt_correction_T_max  0.9010
_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            24137
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.1544
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.02
_reflns_number_total             8558
_reflns_number_gt                5862
_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)+(0.0000P)²+9.7403P] 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         8558
_refine_ls_number_parameters     571
_refine_ls_number_restraints     185
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0749
_refine_ls_wR_factor_ref         0.2311
_refine_ls_wR_factor_gt          0.2027
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.127
_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
Pd1 Pd 0.19793(5) 0.67067(2) 0.18895(3) 0.0420(2) Uani 1 1 d . . .
Cl1 Cl -0.1936(2) 0.79045(9) 0.42108(13) 0.0744(6) Uani 1 1 d . . .
Cl2 Cl -0.0062(2) 0.68726(12) 0.15460(16) 0.0551(7) Uani 0.860(6) 1 d P A 1
Cl2' Cl 0.1926(13) 0.6341(6) 0.0770(9) 0.0551(7) Uani 0.140(6) 1 d P A 2
N1 N 0.2157(5) 0.6968(2) 0.3019(3) 0.0324(11) Uani 1 1 d . A .
N2 N 0.3755(5) 0.6542(2) 0.2317(3) 0.0395(13) Uani 1 1 d . A .
C1 C 0.3641(7) 0.7138(3) 0.4182(3) 0.0450(16) Uani 1 1 d . A .
H1A H 0.2951 0.7291 0.4359 0.068 Uiso 1 1 calc R . .
H1B H 0.4262 0.7410 0.4190 0.068 Uiso 1 1 calc R . .
H1C H 0.3970 0.6843 0.4504 0.068 Uiso 1 1 calc R . .
C2 C 0.3240(6) 0.6937(3) 0.3396(3) 0.0363(14) Uani 1 1 d . . .
C3 C 0.4153(6) 0.6669(3) 0.3012(4) 0.0385(14) Uani 1 1 d . A .
C4 C 0.5392(7) 0.6569(4) 0.3436(4) 0.058(2) Uani 1 1 d . . .
H4A H 0.5858 0.6377 0.3123 0.087 Uiso 1 1 calc R A .
H4B H 0.5345 0.6357 0.3876 0.087 Uiso 1 1 calc R . .
H4C H 0.5785 0.6907 0.3589 0.087 Uiso 1 1 calc R . .
C5 C 0.1181(5) 0.7201(2) 0.3322(3) 0.0326(13) Uani 1 1 d . . .
C6 C 0.0879(6) 0.7739(3) 0.3172(3) 0.0391(15) Uani 1 1 d . A .
C7 C -0.0082(6) 0.7949(3) 0.3458(4) 0.0444(16) Uani 1 1 d . . .
H7 H -0.0293 0.8311 0.3379 0.053 Uiso 1 1 calc R A .
C8 C -0.0732(6) 0.7629(3) 0.3860(3) 0.0427(16) Uani 1 1 d . A .
C9 C -0.0481(6) 0.7090(3) 0.3965(4) 0.0448(16) Uani 1 1 d . . .
H9 H -0.0953 0.6877 0.4225 0.054 Uiso 1 1 calc R A .
C10 C 0.0476(6) 0.6865(3) 0.3682(3) 0.0374(14) Uani 1 1 d . A .
C11 C 0.1626(6) 0.8076(3) 0.2717(3) 0.0411(15) Uani 1 1 d . . .
H11 H 0.1858 0.7827 0.2344 0.049 Uiso 1 1 calc R A .
C12 C 0.2816(7) 0.8261(3) 0.3189(4) 0.0442(16) Uani 1 1 d . A .
C13 C 0.2894(8) 0.8460(3) 0.3905(4) 0.0533(18) Uani 1 1 d . . .
H13 H 0.2189 0.8479 0.4114 0.064 Uiso 1 1 calc R A .
C14 C 0.3988(8) 0.8631(3) 0.4321(4) 0.063(2) Uani 1 1 d . A .
H14 H 0.4016 0.8761 0.4808 0.076 Uiso 1 1 calc R . .
C15 C 0.5031(9) 0.8612(4) 0.4034(5) 0.080(3) Uani 1 1 d . . .
H15 H 0.5774 0.8733 0.4314 0.095 Uiso 1 1 calc R A .
C16 C 0.4962(8) 0.8410(4) 0.3319(5) 0.074(2) Uani 1 1 d . A .
H16 H 0.5674 0.8386 0.3118 0.089 Uiso 1 1 calc R . .
C17 C 0.3880(8) 0.8245(3) 0.2897(5) 0.058(2) Uani 1 1 d . . .
H17 H 0.3856 0.8119 0.2407 0.070 Uiso 1 1 calc R A .
C18 C 0.0889(6) 0.8512(3) 0.2262(4) 0.0415(15) Uani 1 1 d . A .
C19 C 0.1043(8) 0.9053(3) 0.2440(4) 0.0565(19) Uani 1 1 d . . .
H19 H 0.1619 0.9160 0.2858 0.068 Uiso 1 1 calc R A .
C20 C 0.0345(9) 0.9436(3) 0.1999(5) 0.072(2) Uani 1 1 d . A .
H20 H 0.0452 0.9799 0.2128 0.086 Uiso 1 1 calc R . .
C21 C -0.0471(8) 0.9299(4) 0.1397(5) 0.066(2) Uani 1 1 d . . .
H21 H -0.0925 0.9565 0.1104 0.079 Uiso 1 1 calc R A .
C22 C -0.0650(8) 0.8767(4) 0.1202(5) 0.066(2) Uani 1 1 d . A .
H22 H -0.1231 0.8667 0.0783 0.079 Uiso 1 1 calc R . .
C23 C 0.0048(7) 0.8383(3) 0.1641(4) 0.058(2) Uani 1 1 d . . .
H23 H -0.0063 0.8022 0.1505 0.069 Uiso 1 1 calc R A .
C24 C 0.0739(6) 0.6260(3) 0.3733(4) 0.0412(15) Uani 1 1 d . . .
H24 H 0.1015 0.6164 0.3263 0.049 Uiso 1 1 calc R A .
C25 C -0.0402(6) 0.5929(3) 0.3737(4) 0.0408(15) Uani 1 1 d . A .
C26 C -0.1312(7) 0.5935(3) 0.3101(4) 0.0502(17) Uani 1 1 d . . .
H26 H -0.1211 0.6140 0.2684 0.060 Uiso 1 1 calc R A .
C27 C -0.2361(7) 0.5641(3) 0.3078(5) 0.0573(19) Uani 1 1 d . A .
H27 H -0.2971 0.5645 0.2646 0.069 Uiso 1 1 calc R . .
C28 C -0.2515(8) 0.5340(3) 0.3689(5) 0.062(2) Uani 1 1 d . . .
H28 H -0.3228 0.5139 0.3672 0.075 Uiso 1 1 calc R A .
C29 C -0.1653(8) 0.5334(3) 0.4307(4) 0.061(2) Uani 1 1 d . A .
H29 H -0.1766 0.5127 0.4719 0.073 Uiso 1 1 calc R . .
C30 C -0.0594(7) 0.5629(3) 0.4344(4) 0.0500(17) Uani 1 1 d . . .
H30 H -0.0003 0.5625 0.4785 0.060 Uiso 1 1 calc R A .
C31 C 0.1791(7) 0.6119(3) 0.4365(4) 0.0474(17) Uani 1 1 d . A .
C32 C 0.2709(7) 0.5775(3) 0.4225(5) 0.061(2) Uani 1 1 d . . .
H32 H 0.2672 0.5632 0.3744 0.073 Uiso 1 1 calc R A .
C33 C 0.3657(9) 0.5643(4) 0.4783(7) 0.088(3) Uani 1 1 d . A .
H33 H 0.4267 0.5411 0.4685 0.106 Uiso 1 1 calc R . .
C34 C 0.3720(10) 0.5851(5) 0.5491(7) 0.091(3) Uani 1 1 d . . .
H34 H 0.4373 0.5757 0.5873 0.109 Uiso 1 1 calc R A .
C35 C 0.2854(10) 0.6190(5) 0.5644(5) 0.082(3) Uani 1 1 d . A .
H35 H 0.2911 0.6333 0.6127 0.098 Uiso 1 1 calc R . .
C36 C 0.1877(8) 0.6323(4) 0.5080(4) 0.064(2) Uani 1 1 d . . .
H36 H 0.1270 0.6555 0.5186 0.077 Uiso 1 1 calc R A .
C37 C 0.4592(6) 0.6281(3) 0.1905(3) 0.0409(15) Uani 1 1 d . . .
C38 C 0.5420(6) 0.6592(3) 0.1605(3) 0.0409(15) Uani 1 1 d . A .
C39 C 0.6178(6) 0.6323(3) 0.1192(3) 0.0430(16) Uani 1 1 d . . .
H39 H 0.6759 0.6522 0.0997 0.052 Uiso 1 1 calc R A .
C40 C 0.6102(6) 0.5780(3) 0.1061(4) 0.0434(16) Uani 1 1 d . A .
C41 C 0.5232(6) 0.5485(3) 0.1355(4) 0.0428(15) Uani 1 1 d . . .
H41 H 0.5166 0.5115 0.1267 0.051 Uiso 1 1 calc R A .
C42 C 0.4458(6) 0.5732(3) 0.1778(4) 0.0412(15) Uani 1 1 d . A .
C43 C 0.5523(7) 0.7190(3) 0.1709(4) 0.0480(16) Uani 1 1 d U . .
H43 H 0.4912 0.7304 0.2005 0.058 Uiso 1 1 calc R A .
C44 C 0.6762(9) 0.7387(3) 0.2103(5) 0.070(2) Uani 1 1 d U A .
H44A H 0.6775 0.7426 0.2640 0.084 Uiso 1 1 calc R . .
H44B H 0.7393 0.7130 0.2034 0.084 Uiso 1 1 calc R . .
C45 C 0.6990(11) 0.7908(5) 0.1776(7) 0.106(3) Uani 1 1 d U . .
H45A H 0.6901 0.8197 0.2125 0.127 Uiso 1 1 calc R A .
H45B H 0.7818 0.7919 0.1674 0.127 Uiso 1 1 calc R . .
C46 C 0.6139(13) 0.7973(5) 0.1104(7) 0.124(4) Uani 1 1 d U A .
H46A H 0.6572 0.8012 0.0686 0.148 Uiso 1 1 calc R . .
H46B H 0.5668 0.8300 0.1134 0.148 Uiso 1 1 calc R . .
C47 C 0.5291(9) 0.7506(3) 0.0959(5) 0.076(2) Uani 1 1 d U A .
H47A H 0.5474 0.7285 0.0549 0.092 Uiso 1 1 calc R . .
H47B H 0.4444 0.7626 0.0832 0.092 Uiso 1 1 calc R . .
C48 C 0.6976(7) 0.5488(3) 0.0649(4) 0.0533(18) Uani 1 1 d U . .
H48 H 0.6476 0.5360 0.0174 0.064 Uiso 1 1 calc R A .
C49 C 0.7971(10) 0.5807(4) 0.0432(7) 0.094(3) Uani 1 1 d U A .
H49A H 0.8226 0.6093 0.0795 0.112 Uiso 1 1 calc R . .
H49B H 0.7708 0.5967 -0.0064 0.112 Uiso 1 1 calc R . .
C50 C 0.9015(10) 0.5409(5) 0.0424(7) 0.104(3) Uani 1 1 d U . .
H50A H 0.9146 0.5358 -0.0089 0.125 Uiso 1 1 calc R A .
H50B H 0.9768 0.5547 0.0728 0.125 Uiso 1 1 calc R . .
C51 C 0.8691(11) 0.4909(5) 0.0726(7) 0.117(3) Uani 1 1 d U A .
H51A H 0.9347 0.4786 0.1124 0.141 Uiso 1 1 calc R . .
H51B H 0.8548 0.4636 0.0333 0.141 Uiso 1 1 calc R . .
C52 C 0.7554(12) 0.5005(5) 0.1031(7) 0.116(3) Uani 1 1 d U A .
H52A H 0.7007 0.4697 0.0930 0.139 Uiso 1 1 calc R . .
H52B H 0.7751 0.5063 0.1573 0.139 Uiso 1 1 calc R . .
C53 C 0.3564(7) 0.5389(3) 0.2113(4) 0.0524(17) Uani 1 1 d DU . .
H53 H 0.3048 0.5632 0.2348 0.063 Uiso 1 1 calc R A .
C54 C 0.4197(8) 0.4996(3) 0.2720(5) 0.072(2) Uani 1 1 d DU A .
H54A H 0.4909 0.4830 0.2571 0.087 Uiso 1 1 calc R . .
H54B H 0.4453 0.5178 0.3200 0.087 Uiso 1 1 calc R . .
C55 C 0.3213(9) 0.4577(4) 0.2769(6) 0.090(3) Uani 1 1 d DU . .
H55A H 0.3581 0.4224 0.2885 0.108 Uiso 1 1 calc R A .
H55B H 0.2761 0.4674 0.3161 0.108 Uiso 1 1 calc R . .
C56 C 0.2374(11) 0.4570(4) 0.2010(6) 0.104(3) Uani 1 1 d DU A .
H56A H 0.1527 0.4608 0.2071 0.125 Uiso 1 1 calc R . .
H56B H 0.2456 0.4231 0.1755 0.125 Uiso 1 1 calc R . .
C57 C 0.2726(9) 0.5035(4) 0.1551(5) 0.085(3) Uani 1 1 d DU A .
H57A H 0.2004 0.5235 0.1312 0.102 Uiso 1 1 calc R . .
H57B H 0.3152 0.4905 0.1162 0.102 Uiso 1 1 calc R . .
C58 C 0.2096(9) 0.6541(5) 0.0792(6) 0.0551(7) Uani 0.860(6) 1 d P A 1
H58A H 0.1290 0.6548 0.0484 0.083 Uiso 0.860(6) 1 calc PR A 1
H58B H 0.2452 0.6190 0.0764 0.083 Uiso 0.860(6) 1 calc PR A 1
H58C H 0.2602 0.6808 0.0613 0.083 Uiso 0.860(6) 1 calc PR A 1
C58' C 0.037(6) 0.686(4) 0.153(5) 0.0551(7) Uani 0.140(6) 1 d P A 2
H58D H 0.0110 0.7146 0.1830 0.083 Uiso 0.140(6) 1 calc PR A 2
H58E H -0.0120 0.6544 0.1572 0.083 Uiso 0.140(6) 1 calc PR A 2
H58F H 0.0261 0.6971 0.1016 0.083 Uiso 0.140(6) 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 C58' 1.82(7) . ?
Pd1 N2 2.016(6) . ?
Pd1 C58 2.047(10) . ?
Pd1 N1 2.108(5) . ?
Pd1 Cl2' 2.201(15) . ?
Pd1 Cl2 2.269(2) . ?
Cl1 C8 1.721(6) . ?
N1 C2 1.267(8) . ?
N1 C5 1.422(7) . ?
N2 C3 1.286(8) . ?
N2 C37 1.444(8) . ?
C1 C2 1.487(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.485(9) . ?
C3 C4 1.462(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C10 1.381(8) . ?
C5 C6 1.386(8) . ?
C6 C7 1.370(9) . ?
C6 C11 1.520(9) . ?
C7 C8 1.366(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.367(9) . ?
C9 C10 1.378(9) . ?
C9 H9 0.9300 . ?
C10 C24 1.526(9) . ?
C11 C18 1.500(9) . ?
C11 C12 1.501(10) . ?
C11 H11 0.9800 . ?
C12 C13 1.367(9) . ?
C12 C17 1.380(10) . ?
C13 C14 1.367(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.353(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.369(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.358(12) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.353(10) . ?
C18 C19 1.381(10) . ?
C19 C20 1.377(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.319(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.367(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(11) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.508(9) . ?
C24 C31 1.510(9) . ?
C24 H24 0.9800 . ?
C25 C30 1.371(9) . ?
C25 C26 1.377(9) . ?
C26 C27 1.366(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.365(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.323(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.373(10) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.371(10) . ?
C31 C32 1.386(10) . ?
C32 C33 1.350(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.363(15) . ?
C33 H33 0.9300 . ?
C34 C35 1.342(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(12) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.380(9) . ?
C37 C38 1.383(9) . ?
C38 C39 1.391(9) . ?
C38 C43 1.492(9) . ?
C39 C40 1.364(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.390(9) . ?
C40 C48 1.511(9) . ?
C41 C42 1.391(9) . ?
C41 H41 0.9300 . ?
C42 C53 1.513(9) . ?
C43 C44 1.505(11) . ?
C43 C47 1.540(10) . ?
C43 H43 0.9800 . ?
C44 C45 1.459(13) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.397(13) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.480(13) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C52 1.466(12) . ?
C48 C49 1.466(12) . ?
C48 H48 0.9800 . ?
C49 C50 1.521(13) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.424(15) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.486(13) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C57 1.518(8) . ?
C53 C54 1.532(8) . ?
C53 H53 0.9800 . ?
C54 C55 1.519(8) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.502(8) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.510(8) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C58' H58D 0.9600 . ?
C58' H58E 0.9600 . ?
C58' H58F 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
C58' Pd1 N2 178(3) . . ?
C58' Pd1 C58 86(3) . . ?
N2 Pd1 C58 95.4(3) . . ?
C58' Pd1 N1 101(3) . . ?
N2 Pd1 N1 77.65(19) . . ?
C58 Pd1 N1 169.1(4) . . ?
C58' Pd1 Cl2' 85(3) . . ?
N2 Pd1 Cl2' 97.1(4) . . ?
C58 Pd1 Cl2' 13.7(6) . . ?
N1 Pd1 Cl2' 172.7(4) . . ?
C58' Pd1 Cl2 5(3) . . ?
N2 Pd1 Cl2 173.31(16) . . ?
C58 Pd1 Cl2 90.8(3) . . ?
N1 Pd1 Cl2 96.62(15) . . ?
Cl2' Pd1 Cl2 88.3(4) . . ?
C2 N1 C5 122.1(5) . . ?
C2 N1 Pd1 114.0(4) . . ?
C5 N1 Pd1 123.7(4) . . ?
C3 N2 C37 118.3(6) . . ?
C3 N2 Pd1 117.0(4) . . ?
C37 N2 Pd1 124.7(4) . . ?
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 115.9(5) . . ?
N1 C2 C1 125.1(6) . . ?
C3 C2 C1 119.0(6) . . ?
N2 C3 C4 125.7(6) . . ?
N2 C3 C2 115.1(6) . . ?
C4 C3 C2 119.2(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 122.1(6) . . ?
C10 C5 N1 118.4(5) . . ?
C6 C5 N1 119.1(5) . . ?
C7 C6 C5 117.9(6) . . ?
C7 C6 C11 122.3(6) . . ?
C5 C6 C11 119.8(6) . . ?
C8 C7 C6 120.2(6) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 121.6(6) . . ?
C7 C8 Cl1 119.1(5) . . ?
C9 C8 Cl1 119.2(5) . . ?
C8 C9 C10 119.6(6) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C5 118.3(6) . . ?
C9 C10 C24 121.7(6) . . ?
C5 C10 C24 120.0(6) . . ?
C18 C11 C12 114.9(6) . . ?
C18 C11 C6 113.2(6) . . ?
C12 C11 C6 111.8(5) . . ?
C18 C11 H11 105.3 . . ?
C12 C11 H11 105.3 . . ?
C6 C11 H11 105.3 . . ?
C13 C12 C17 117.6(7) . . ?
C13 C12 C11 122.5(7) . . ?
C17 C12 C11 119.9(6) . . ?
C12 C13 C14 121.3(8) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 121.0(8) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 118.0(8) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C17 C16 C15 121.7(9) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C12 120.4(8) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C23 C18 C19 117.1(7) . . ?
C23 C18 C11 120.2(6) . . ?
C19 C18 C11 122.6(6) . . ?
C20 C19 C18 120.1(8) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 121.4(8) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.1(8) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 118.6(8) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C18 C23 C22 122.6(8) . . ?
C18 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C25 C24 C31 113.6(5) . . ?
C25 C24 C10 112.5(5) . . ?
C31 C24 C10 112.5(5) . . ?
C25 C24 H24 105.8 . . ?
C31 C24 H24 105.8 . . ?
C10 C24 H24 105.8 . . ?
C30 C25 C26 118.0(7) . . ?
C30 C25 C24 123.7(6) . . ?
C26 C25 C24 118.3(6) . . ?
C27 C26 C25 120.4(7) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.0(7) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.3(8) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.7(7) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 120.5(7) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C36 C31 C32 118.3(7) . . ?
C36 C31 C24 122.1(7) . . ?
C32 C31 C24 119.7(6) . . ?
C33 C32 C31 120.6(9) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 120.1(10) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 121.0(10) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 119.4(10) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C31 C36 C35 120.7(9) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C42 C37 C38 122.8(6) . . ?
C42 C37 N2 117.7(6) . . ?
C38 C37 N2 119.3(6) . . ?
C37 C38 C39 117.1(6) . . ?
C37 C38 C43 122.9(6) . . ?
C39 C38 C43 120.1(6) . . ?
C40 C39 C38 122.6(6) . . ?
C40 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C39 C40 C41 118.4(6) . . ?
C39 C40 C48 122.0(6) . . ?
C41 C40 C48 119.5(6) . . ?
C40 C41 C42 121.5(6) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C37 C42 C41 117.6(6) . . ?
C37 C42 C53 123.0(6) . . ?
C41 C42 C53 119.3(6) . . ?
C38 C43 C44 115.0(6) . . ?
C38 C43 C47 113.4(6) . . ?
C44 C43 C47 103.6(6) . . ?
C38 C43 H43 108.2 . . ?
C44 C43 H43 108.2 . . ?
C47 C43 H43 108.2 . . ?
C45 C44 C43 107.9(8) . . ?
C45 C44 H44A 110.1 . . ?
C43 C44 H44A 110.1 . . ?
C45 C44 H44B 110.1 . . ?
C43 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
C46 C45 C44 108.1(9) . . ?
C46 C45 H45A 110.1 . . ?
C44 C45 H45A 110.1 . . ?
C46 C45 H45B 110.1 . . ?
C44 C45 H45B 110.1 . . ?
H45A C45 H45B 108.4 . . ?
C45 C46 C47 111.5(9) . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
C47 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
C46 C47 C43 104.2(8) . . ?
C46 C47 H47A 110.9 . . ?
C43 C47 H47A 110.9 . . ?
C46 C47 H47B 110.9 . . ?
C43 C47 H47B 110.9 . . ?
H47A C47 H47B 108.9 . . ?
C52 C48 C49 106.2(8) . . ?
C52 C48 C40 115.0(7) . . ?
C49 C48 C40 117.2(7) . . ?
C52 C48 H48 105.8 . . ?
C49 C48 H48 105.8 . . ?
C40 C48 H48 105.8 . . ?
C48 C49 C50 105.5(8) . . ?
C48 C49 H49A 110.6 . . ?
C50 C49 H49A 110.6 . . ?
C48 C49 H49B 110.6 . . ?
C50 C49 H49B 110.6 . . ?
H49A C49 H49B 108.8 . . ?
C51 C50 C49 108.1(9) . . ?
C51 C50 H50A 110.1 . . ?
C49 C50 H50A 110.1 . . ?
C51 C50 H50B 110.1 . . ?
C49 C50 H50B 110.1 . . ?
H50A C50 H50B 108.4 . . ?
C50 C51 C52 107.1(9) . . ?
C50 C51 H51A 110.3 . . ?
C52 C51 H51A 110.3 . . ?
C50 C51 H51B 110.3 . . ?
C52 C51 H51B 110.3 . . ?
H51A C51 H51B 108.5 . . ?
C48 C52 C51 106.4(9) . . ?
C48 C52 H52A 110.4 . . ?
C51 C52 H52A 110.4 . . ?
C48 C52 H52B 110.4 . . ?
C51 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
C42 C53 C57 115.0(6) . . ?
C42 C53 C54 113.2(6) . . ?
C57 C53 C54 104.5(6) . . ?
C42 C53 H53 107.9 . . ?
C57 C53 H53 107.9 . . ?
C54 C53 H53 107.9 . . ?
C55 C54 C53 103.7(7) . . ?
C55 C54 H54A 111.0 . . ?
C53 C54 H54A 111.0 . . ?
C55 C54 H54B 111.0 . . ?
C53 C54 H54B 111.0 . . ?
H54A C54 H54B 109.0 . . ?
C56 C55 C54 106.5(7) . . ?
C56 C55 H55A 110.4 . . ?
C54 C55 H55A 110.4 . . ?
C56 C55 H55B 110.4 . . ?
C54 C55 H55B 110.4 . . ?
H55A C55 H55B 108.6 . . ?
C55 C56 C57 108.1(8) . . ?
C55 C56 H56A 110.1 . . ?
C57 C56 H56A 110.1 . . ?
C55 C56 H56B 110.1 . . ?
C57 C56 H56B 110.1 . . ?
H56A C56 H56B 108.4 . . ?
C56 C57 C53 105.3(7) . . ?
C56 C57 H57A 110.7 . . ?
C53 C57 H57A 110.7 . . ?
C56 C57 H57B 110.7 . . ?
C53 C57 H57B 110.7 . . ?
H57A C57 H57B 108.8 . . ?
Pd1 C58 H58A 109.5 . . ?
Pd1 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Pd1 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Pd1 C58' H58D 109.5 . . ?
Pd1 C58' H58E 109.5 . . ?
H58D C58' H58E 109.5 . . ?
Pd1 C58' H58F 109.5 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 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
C58' Pd1 N1 C2 -176(3) . . . . ?
N2 Pd1 N1 C2 4.4(4) . . . . ?
C58 Pd1 N1 C2 -46.6(19) . . . . ?
Cl2' Pd1 N1 C2 49(3) . . . . ?
Cl2 Pd1 N1 C2 -179.1(4) . . . . ?
C58' Pd1 N1 C5 -1(3) . . . . ?
N2 Pd1 N1 C5 179.6(5) . . . . ?
C58 Pd1 N1 C5 128.5(18) . . . . ?
Cl2' Pd1 N1 C5 -136(3) . . . . ?
Cl2 Pd1 N1 C5 -3.9(5) . . . . ?
C58' Pd1 N2 C3 -11(91) . . . . ?
C58 Pd1 N2 C3 170.3(6) . . . . ?
N1 Pd1 N2 C3 -1.2(5) . . . . ?
Cl2' Pd1 N2 C3 -176.0(6) . . . . ?
Cl2 Pd1 N2 C3 -32.5(17) . . . . ?
C58' Pd1 N2 C37 167(91) . . . . ?
C58 Pd1 N2 C37 -11.4(6) . . . . ?
N1 Pd1 N2 C37 177.1(5) . . . . ?
Cl2' Pd1 N2 C37 2.2(7) . . . . ?
Cl2 Pd1 N2 C37 145.8(12) . . . . ?
C5 N1 C2 C3 178.2(5) . . . . ?
Pd1 N1 C2 C3 -6.5(7) . . . . ?
C5 N1 C2 C1 -0.8(9) . . . . ?
Pd1 N1 C2 C1 174.5(5) . . . . ?
C37 N2 C3 C4 -0.6(10) . . . . ?
Pd1 N2 C3 C4 177.8(6) . . . . ?
C37 N2 C3 C2 179.9(5) . . . . ?
Pd1 N2 C3 C2 -1.8(7) . . . . ?
N1 C2 C3 N2 5.7(8) . . . . ?
C1 C2 C3 N2 -175.2(6) . . . . ?
N1 C2 C3 C4 -173.9(6) . . . . ?
C1 C2 C3 C4 5.1(9) . . . . ?
C2 N1 C5 C10 -91.7(7) . . . . ?
Pd1 N1 C5 C10 93.5(6) . . . . ?
C2 N1 C5 C6 95.8(7) . . . . ?
Pd1 N1 C5 C6 -79.0(6) . . . . ?
C10 C5 C6 C7 6.4(9) . . . . ?
N1 C5 C6 C7 178.6(6) . . . . ?
C10 C5 C6 C11 -174.8(6) . . . . ?
N1 C5 C6 C11 -2.6(8) . . . . ?
C5 C6 C7 C8 -1.7(10) . . . . ?
C11 C6 C7 C8 179.5(6) . . . . ?
C6 C7 C8 C9 -2.5(10) . . . . ?
C6 C7 C8 Cl1 -179.9(5) . . . . ?
C7 C8 C9 C10 2.2(10) . . . . ?
Cl1 C8 C9 C10 179.6(5) . . . . ?
C8 C9 C10 C5 2.3(10) . . . . ?
C8 C9 C10 C24 -175.5(6) . . . . ?
C6 C5 C10 C9 -6.7(9) . . . . ?
N1 C5 C10 C9 -179.0(5) . . . . ?
C6 C5 C10 C24 171.2(6) . . . . ?
N1 C5 C10 C24 -1.1(8) . . . . ?
C7 C6 C11 C18 -31.8(9) . . . . ?
C5 C6 C11 C18 149.5(6) . . . . ?
C7 C6 C11 C12 99.9(7) . . . . ?
C5 C6 C11 C12 -78.8(7) . . . . ?
C18 C11 C12 C13 87.2(8) . . . . ?
C6 C11 C12 C13 -43.6(9) . . . . ?
C18 C11 C12 C17 -91.5(8) . . . . ?
C6 C11 C12 C17 137.7(7) . . . . ?
C17 C12 C13 C14 -0.7(11) . . . . ?
C11 C12 C13 C14 -179.4(7) . . . . ?
C12 C13 C14 C15 0.5(13) . . . . ?
C13 C14 C15 C16 -0.9(15) . . . . ?
C14 C15 C16 C17 1.6(15) . . . . ?
C15 C16 C17 C12 -1.9(14) . . . . ?
C13 C12 C17 C16 1.3(11) . . . . ?
C11 C12 C17 C16 -179.9(7) . . . . ?
C12 C11 C18 C23 157.6(7) . . . . ?
C6 C11 C18 C23 -72.3(8) . . . . ?
C12 C11 C18 C19 -21.2(9) . . . . ?
C6 C11 C18 C19 109.0(8) . . . . ?
C23 C18 C19 C20 0.8(11) . . . . ?
C11 C18 C19 C20 179.6(7) . . . . ?
C18 C19 C20 C21 -0.7(13) . . . . ?
C19 C20 C21 C22 0.7(14) . . . . ?
C20 C21 C22 C23 -0.9(13) . . . . ?
C19 C18 C23 C22 -1.0(12) . . . . ?
C11 C18 C23 C22 -179.8(7) . . . . ?
C21 C22 C23 C18 1.0(13) . . . . ?
C9 C10 C24 C25 28.7(8) . . . . ?
C5 C10 C24 C25 -149.1(6) . . . . ?
C9 C10 C24 C31 -101.2(7) . . . . ?
C5 C10 C24 C31 81.0(7) . . . . ?
C31 C24 C25 C30 15.4(9) . . . . ?
C10 C24 C25 C30 -113.9(7) . . . . ?
C31 C24 C25 C26 -165.5(6) . . . . ?
C10 C24 C25 C26 65.1(8) . . . . ?
C30 C25 C26 C27 -1.1(11) . . . . ?
C24 C25 C26 C27 179.9(7) . . . . ?
C25 C26 C27 C28 0.2(12) . . . . ?
C26 C27 C28 C29 0.3(13) . . . . ?
C27 C28 C29 C30 0.2(13) . . . . ?
C26 C25 C30 C29 1.5(11) . . . . ?
C24 C25 C30 C29 -179.5(7) . . . . ?
C28 C29 C30 C25 -1.1(13) . . . . ?
C25 C24 C31 C36 -82.0(8) . . . . ?
C10 C24 C31 C36 47.3(9) . . . . ?
C25 C24 C31 C32 98.3(8) . . . . ?
C10 C24 C31 C32 -132.4(7) . . . . ?
C36 C31 C32 C33 0.3(12) . . . . ?
C24 C31 C32 C33 -179.9(8) . . . . ?
C31 C32 C33 C34 -0.2(14) . . . . ?
C32 C33 C34 C35 -0.4(15) . . . . ?
C33 C34 C35 C36 0.9(15) . . . . ?
C32 C31 C36 C35 0.1(11) . . . . ?
C24 C31 C36 C35 -179.6(7) . . . . ?
C34 C35 C36 C31 -0.7(13) . . . . ?
C3 N2 C37 C42 103.9(7) . . . . ?
Pd1 N2 C37 C42 -74.3(7) . . . . ?
C3 N2 C37 C38 -81.1(8) . . . . ?
Pd1 N2 C37 C38 100.6(7) . . . . ?
C42 C37 C38 C39 -3.2(10) . . . . ?
N2 C37 C38 C39 -177.9(6) . . . . ?
C42 C37 C38 C43 176.9(6) . . . . ?
N2 C37 C38 C43 2.2(10) . . . . ?
C37 C38 C39 C40 1.9(10) . . . . ?
C43 C38 C39 C40 -178.2(6) . . . . ?
C38 C39 C40 C41 -0.1(10) . . . . ?
C38 C39 C40 C48 -176.6(6) . . . . ?
C39 C40 C41 C42 -0.5(10) . . . . ?
C48 C40 C41 C42 176.0(6) . . . . ?
C38 C37 C42 C41 2.7(10) . . . . ?
N2 C37 C42 C41 177.4(6) . . . . ?
C38 C37 C42 C53 179.3(6) . . . . ?
N2 C37 C42 C53 -6.0(9) . . . . ?
C40 C41 C42 C37 -0.7(10) . . . . ?
C40 C41 C42 C53 -177.5(6) . . . . ?
C37 C38 C43 C44 120.0(8) . . . . ?
C39 C38 C43 C44 -59.9(9) . . . . ?
C37 C38 C43 C47 -120.9(8) . . . . ?
C39 C38 C43 C47 59.2(9) . . . . ?
C38 C43 C44 C45 145.4(8) . . . . ?
C47 C43 C44 C45 21.0(10) . . . . ?
C43 C44 C45 C46 -14.4(14) . . . . ?
C44 C45 C46 C47 1.2(17) . . . . ?
C45 C46 C47 C43 12.0(15) . . . . ?
C38 C43 C47 C46 -144.9(9) . . . . ?
C44 C43 C47 C46 -19.6(11) . . . . ?
C39 C40 C48 C52 129.7(10) . . . . ?
C41 C40 C48 C52 -46.7(11) . . . . ?
C39 C40 C48 C49 3.8(11) . . . . ?
C41 C40 C48 C49 -172.6(8) . . . . ?
C52 C48 C49 C50 21.1(12) . . . . ?
C40 C48 C49 C50 151.2(8) . . . . ?
C48 C49 C50 C51 -7.8(14) . . . . ?
C49 C50 C51 C52 -8.4(16) . . . . ?
C49 C48 C52 C51 -26.5(14) . . . . ?
C40 C48 C52 C51 -158.0(10) . . . . ?
C50 C51 C52 C48 21.7(16) . . . . ?
C37 C42 C53 C57 129.3(8) . . . . ?
C41 C42 C53 C57 -54.1(9) . . . . ?
C37 C42 C53 C54 -110.7(8) . . . . ?
C41 C42 C53 C54 65.9(8) . . . . ?
C42 C53 C54 C55 -160.9(7) . . . . ?
C57 C53 C54 C55 -35.0(9) . . . . ?
C53 C54 C55 C56 26.8(11) . . . . ?
C54 C55 C56 C57 -8.5(13) . . . . ?
C55 C56 C57 C53 -13.4(12) . . . . ?
C42 C53 C57 C56 154.6(8) . . . . ?
C54 C53 C57 C56 29.9(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.687
_refine_diff_density_min         -1.798
_refine_diff_density_rms         0.099
