# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_DS012_CHR43

# start Validation Reply Form
_vrf_PLAT910_DS012_CHR43         
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) ..... 31 Report
RESPONSE: These reflections were seriously affected by the beamstop,
therefore they were omitted from the final refinement by using the 
"shel-command". 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H110 Cl2 N2 O24 Pd'
_chemical_formula_sum            'C84 H110 Cl2 N2 O24 Pd'
_chemical_formula_weight         1709.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7142(5)
_cell_length_b                   13.0337(5)
_cell_length_c                   14.4284(5)
_cell_angle_alpha                64.8840(11)
_cell_angle_beta                 83.6590(12)
_cell_angle_gamma                81.0220(12)
_cell_volume                     2135.77(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      26.39

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.354
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.6884
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28914
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.867
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8699
_reflns_number_gt                7276
_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  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_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)+(0.0337P)²+0.3092P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8699
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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 0.0000 0.0000 0.0000 0.01562(6) Uani 1 2 d S . P . .
Cl1 Cl -0.13018(3) 0.01800(4) -0.10705(3) 0.02318(10) Uani 1 1 d . . . . .
O1 O 1.00684(9) 0.33410(10) -1.13757(8) 0.0222(3) Uani 1 1 d . . . . .
O2 O 0.95442(10) 0.46516(11) -1.35747(9) 0.0292(3) Uani 1 1 d . . . . .
O3 O 0.97620(11) 0.70644(11) -1.42037(10) 0.0354(3) Uani 1 1 d . . . . .
O4 O 0.91541(11) 0.90626(12) -1.38213(10) 0.0402(3) Uani 1 1 d . . . . .
O5 O 1.18209(8) 0.33365(9) -1.05700(8) 0.0175(2) Uani 1 1 d . . . . .
O6 O 1.29073(9) 0.44744(10) -1.25970(9) 0.0238(3) Uani 1 1 d . . . . .
O7 O 1.33071(10) 0.54842(10) -1.48680(9) 0.0264(3) Uani 1 1 d . . . . .
O8 O 1.40051(10) 0.71873(11) -1.67688(9) 0.0311(3) Uani 1 1 d . . . . .
O9 O 1.18068(9) 0.32317(10) -0.86655(8) 0.0221(3) Uani 1 1 d . . . . .
O10 O 1.29741(9) 0.48886(10) -0.86231(9) 0.0266(3) Uani 1 1 d . . . . .
O11 O 1.35044(10) 0.71764(11) -0.93709(9) 0.0290(3) Uani 1 1 d . . . . .
O12 O 1.52637(11) 0.83751(13) -1.08834(12) 0.0431(4) Uani 1 1 d . . . . .
N1 N 0.10688(10) 0.04843(11) -0.12107(10) 0.0169(3) Uani 1 1 d . . . . .
C1 C 0.11492(13) 0.00070(14) -0.18837(12) 0.0194(4) Uani 1 1 d . . . . .
H1 H 0.0679 -0.0532 -0.1793 0.023 Uiso 1 1 calc R U . . .
C2 C 0.18864(13) 0.02701(14) -0.26984(12) 0.0208(4) Uani 1 1 d . . . . .
H2 H 0.1928 -0.0094 -0.3151 0.025 Uiso 1 1 calc R U . . .
C3 C 0.25742(13) 0.10763(14) -0.28585(13) 0.0205(4) Uani 1 1 d . . . . .
C4 C 0.24695(13) 0.15808(14) -0.21662(13) 0.0212(4) Uani 1 1 d . . . . .
H4 H 0.2911 0.2143 -0.2253 0.025 Uiso 1 1 calc R U . . .
C5 C 0.17262(13) 0.12634(14) -0.13567(13) 0.0192(4) Uani 1 1 d . . . . .
H5 H 0.1675 0.1605 -0.0885 0.023 Uiso 1 1 calc R U . . .
C6 C 0.33488(14) 0.13523(15) -0.37016(13) 0.0236(4) Uani 1 1 d . . . . .
C7 C 0.39936(14) 0.15431(15) -0.44069(13) 0.0236(4) Uani 1 1 d . . . . .
C8 C 0.48006(13) 0.17864(14) -0.52262(13) 0.0218(4) Uani 1 1 d . . . . .
C9 C 0.47934(14) 0.14256(15) -0.60073(13) 0.0246(4) Uani 1 1 d . . . . .
H9 H 0.4237 0.1016 -0.6007 0.030 Uiso 1 1 calc R U . . .
C10 C 0.55834(13) 0.16545(15) -0.67811(13) 0.0238(4) Uani 1 1 d . . . . .
H10 H 0.5564 0.1410 -0.7312 0.029 Uiso 1 1 calc R U . . .
C11 C 0.64155(13) 0.22480(14) -0.67827(13) 0.0204(4) Uani 1 1 d . . . . .
C12 C 0.64142(14) 0.26203(15) -0.60077(13) 0.0255(4) Uani 1 1 d . . . . .
H12 H 0.6969 0.3032 -0.6008 0.031 Uiso 1 1 calc R U . . .
C13 C 0.56195(14) 0.23988(16) -0.52415(13) 0.0254(4) Uani 1 1 d . . . . .
H13 H 0.5627 0.2663 -0.4722 0.031 Uiso 1 1 calc R U . . .
C14 C 0.72803(13) 0.24700(14) -0.75440(13) 0.0210(4) Uani 1 1 d . . . . .
C15 C 0.80540(13) 0.26667(14) -0.81197(12) 0.0198(4) Uani 1 1 d . . . . .
C16 C 0.90086(13) 0.28763(13) -0.87664(12) 0.0181(4) Uani 1 1 d . . . . .
C17 C 0.90115(13) 0.29968(14) -0.97782(12) 0.0186(4) Uani 1 1 d . . . . .
H17 H 0.8381 0.2954 -1.0050 0.022 Uiso 1 1 calc R U . . .
C18 C 0.99574(13) 0.31806(14) -1.03759(12) 0.0173(3) Uani 1 1 d . . . . .
C19 C 1.08846(12) 0.32366(13) -0.99768(12) 0.0162(3) Uani 1 1 d . . . . .
C20 C 1.08631(13) 0.31443(14) -0.89762(12) 0.0176(3) Uani 1 1 d . . . . .
C21 C 0.99238(13) 0.29610(14) -0.83677(12) 0.0186(4) Uani 1 1 d . . . . .
H21 H 0.9907 0.2894 -0.7684 0.022 Uiso 1 1 calc R U . . .
C31 C 0.91798(13) 0.32251(15) -1.18351(12) 0.0219(4) Uani 1 1 d . . . . .
H31A H 0.8557 0.3771 -1.1801 0.026 Uiso 1 1 calc R U . . .
H31B H 0.8980 0.2441 -1.1479 0.026 Uiso 1 1 calc R U . . .
C32 C 0.95374(14) 0.34790(16) -1.29367(13) 0.0272(4) Uani 1 1 d . . . . .
H32A H 1.0265 0.3082 -1.2953 0.033 Uiso 1 1 calc R U . . .
H32B H 0.9059 0.3163 -1.3218 0.033 Uiso 1 1 calc R U . . .
C33 C 1.04912(15) 0.50901(17) -1.35426(15) 0.0324(4) Uani 1 1 d . . . . .
H33A H 1.1123 0.4571 -1.3608 0.039 Uiso 1 1 calc R U . . .
H33B H 1.0505 0.5136 -1.2877 0.039 Uiso 1 1 calc R U . . .
C34 C 1.05315(16) 0.62507(17) -1.43965(14) 0.0353(5) Uani 1 1 d . . . . .
H34A H 1.1252 0.6480 -1.4465 0.042 Uiso 1 1 calc R U . . .
H34B H 1.0390 0.6230 -1.5049 0.042 Uiso 1 1 calc R U . . .
C35 C 0.98454(19) 0.81901(18) -1.49471(15) 0.0444(6) Uani 1 1 d . . . . .
H35A H 0.9788 0.8231 -1.5641 0.053 Uiso 1 1 calc R U . . .
H35B H 1.0546 0.8415 -1.4919 0.053 Uiso 1 1 calc R U . . .
C36 C 0.8962(2) 0.89871(19) -1.47322(15) 0.0441(5) Uani 1 1 d . . . . .
H36A H 0.8932 0.9753 -1.5309 0.053 Uiso 1 1 calc R U . . .
H36B H 0.8269 0.8697 -1.4659 0.053 Uiso 1 1 calc R U . . .
C37 C 0.82689(18) 0.9643(2) -1.34726(17) 0.0476(6) Uani 1 1 d . . . . .
H37A H 0.8452 0.9706 -1.2858 0.071 Uiso 1 1 calc R U . . .
H37B H 0.7655 0.9215 -1.3309 0.071 Uiso 1 1 calc R U . . .
H37C H 0.8091 1.0409 -1.4011 0.071 Uiso 1 1 calc R U . . .
C41 C 1.21405(13) 0.44684(14) -1.10000(13) 0.0198(4) Uani 1 1 d . . . . .
H41A H 1.2268 0.4684 -1.0445 0.024 Uiso 1 1 calc R U . . .
H41B H 1.1573 0.5029 -1.1421 0.024 Uiso 1 1 calc R U . . .
C42 C 1.31433(13) 0.44619(15) -1.16502(13) 0.0221(4) Uani 1 1 d . . . . .
H42A H 1.3497 0.5139 -1.1784 0.026 Uiso 1 1 calc R U . . .
H42B H 1.3638 0.3771 -1.1282 0.026 Uiso 1 1 calc R U . . .
C43 C 1.38623(14) 0.43238(16) -1.31602(14) 0.0273(4) Uani 1 1 d . . . . .
H43A H 1.4276 0.3584 -1.2755 0.033 Uiso 1 1 calc R U . . .
H43B H 1.4302 0.4938 -1.3287 0.033 Uiso 1 1 calc R U . . .
C44 C 1.36192(15) 0.43493(16) -1.41672(14) 0.0291(4) Uani 1 1 d . . . . .
H44A H 1.4259 0.4023 -1.4453 0.035 Uiso 1 1 calc R U . . .
H44B H 1.3039 0.3878 -1.4058 0.035 Uiso 1 1 calc R U . . .
C45 C 1.31202(15) 0.55431(17) -1.58449(14) 0.0303(4) Uani 1 1 d . . . . .
H45A H 1.2460 0.5207 -1.5802 0.036 Uiso 1 1 calc R U . . .
H45B H 1.3721 0.5104 -1.6067 0.036 Uiso 1 1 calc R U . . .
C46 C 1.30121(14) 0.67646(17) -1.66024(14) 0.0311(4) Uani 1 1 d . . . . .
H46A H 1.2774 0.6827 -1.7257 0.037 Uiso 1 1 calc R U . . .
H46B H 1.2471 0.7222 -1.6338 0.037 Uiso 1 1 calc R U . . .
C47 C 1.39291(17) 0.83606(17) -1.74330(15) 0.0397(5) Uani 1 1 d . . . . .
H47A H 1.4639 0.8613 -1.7573 0.059 Uiso 1 1 calc R U . . .
H47B H 1.3459 0.8799 -1.7109 0.059 Uiso 1 1 calc R U . . .
H47C H 1.3637 0.8484 -1.8078 0.059 Uiso 1 1 calc R U . . .
C51 C 1.17574(14) 0.35324(16) -0.78105(13) 0.0250(4) Uani 1 1 d . . . . .
H51A H 1.1583 0.2879 -0.7166 0.030 Uiso 1 1 calc R U . . .
H51B H 1.1202 0.4186 -0.7901 0.030 Uiso 1 1 calc R U . . .
C52 C 1.28320(15) 0.38444(16) -0.77728(13) 0.0281(4) Uani 1 1 d . . . . .
H52A H 1.2880 0.3925 -0.7127 0.034 Uiso 1 1 calc R U . . .
H52B H 1.3395 0.3238 -0.7798 0.034 Uiso 1 1 calc R U . . .
C53 C 1.40195(14) 0.51846(16) -0.87323(15) 0.0286(4) Uani 1 1 d . . . . .
H53A H 1.4540 0.4589 -0.8836 0.034 Uiso 1 1 calc R U . . .
H53B H 1.4191 0.5239 -0.8103 0.034 Uiso 1 1 calc R U . . .
C54 C 1.40900(14) 0.63038(16) -0.96307(15) 0.0285(4) Uani 1 1 d . . . . .
H54A H 1.4844 0.6445 -0.9806 0.034 Uiso 1 1 calc R U . . .
H54B H 1.3790 0.6298 -1.0233 0.034 Uiso 1 1 calc R U . . .
C55 C 1.34643(14) 0.82935(16) -1.01794(15) 0.0300(4) Uani 1 1 d . . . . .
H55A H 1.2866 0.8790 -1.0023 0.036 Uiso 1 1 calc R U . . .
H55B H 1.3315 0.8254 -1.0822 0.036 Uiso 1 1 calc R U . . .
C56 C 1.44762(14) 0.88290(17) -1.03474(15) 0.0311(4) Uani 1 1 d . . . . .
H56A H 1.4328 0.9665 -1.0743 0.037 Uiso 1 1 calc R U . . .
H56B H 1.4739 0.8686 -0.9677 0.037 Uiso 1 1 calc R U . . .
C57 C 1.62805(15) 0.86795(18) -1.08760(19) 0.0470(6) Uani 1 1 d . . . . .
H57A H 1.6801 0.8350 -1.1259 0.071 Uiso 1 1 calc R U . . .
H57B H 1.6491 0.8386 -1.0167 0.071 Uiso 1 1 calc R U . . .
H57C H 1.6255 0.9513 -1.1196 0.071 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 N1 2.0257(12) 2 ?
Pd1 N1 2.0257(12) . ?
Pd1 Cl1 2.3057(4) . ?
Pd1 Cl1 2.3057(4) 2 ?
O1 C18 1.3611(18) . ?
O1 C31 1.4290(19) . ?
O2 C32 1.411(2) . ?
O2 C33 1.424(2) . ?
O3 C35 1.415(2) . ?
O3 C34 1.423(2) . ?
O4 C36 1.409(2) . ?
O4 C37 1.423(2) . ?
O5 C19 1.3768(17) . ?
O5 C41 1.4425(18) . ?
O6 C43 1.4199(19) . ?
O6 C42 1.424(2) . ?
O7 C44 1.415(2) . ?
O7 C45 1.423(2) . ?
O8 C46 1.412(2) . ?
O8 C47 1.413(2) . ?
O9 C20 1.3632(19) . ?
O9 C51 1.4371(19) . ?
O10 C52 1.414(2) . ?
O10 C53 1.4151(19) . ?
O11 C54 1.423(2) . ?
O11 C55 1.425(2) . ?
O12 C56 1.408(2) . ?
O12 C57 1.413(2) . ?
N1 C1 1.346(2) . ?
N1 C5 1.349(2) . ?
C1 C2 1.376(2) . ?
C2 C3 1.399(2) . ?
C3 C4 1.396(2) . ?
C3 C6 1.433(2) . ?
C4 C5 1.377(2) . ?
C6 C7 1.198(2) . ?
C7 C8 1.437(2) . ?
C8 C9 1.395(2) . ?
C8 C13 1.400(2) . ?
C9 C10 1.381(2) . ?
C10 C11 1.404(2) . ?
C11 C12 1.395(2) . ?
C11 C14 1.436(2) . ?
C12 C13 1.378(2) . ?
C14 C15 1.200(2) . ?
C15 C16 1.434(2) . ?
C16 C21 1.392(2) . ?
C16 C17 1.400(2) . ?
C17 C18 1.390(2) . ?
C18 C19 1.393(2) . ?
C19 C20 1.394(2) . ?
C20 C21 1.391(2) . ?
C31 C32 1.511(2) . ?
C33 C34 1.496(3) . ?
C35 C36 1.506(3) . ?
C41 C42 1.498(2) . ?
C43 C44 1.504(2) . ?
C45 C46 1.495(3) . ?
C51 C52 1.498(2) . ?
C53 C54 1.492(3) . ?
C55 C56 1.506(2) . ?

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
N1 Pd1 N1 180.0 2 . ?
N1 Pd1 Cl1 89.80(4) 2 . ?
N1 Pd1 Cl1 90.20(4) . . ?
N1 Pd1 Cl1 90.20(4) 2 2 ?
N1 Pd1 Cl1 89.80(4) . 2 ?
Cl1 Pd1 Cl1 180.0 . 2 ?
C18 O1 C31 118.51(12) . . ?
C32 O2 C33 113.88(14) . . ?
C35 O3 C34 112.09(14) . . ?
C36 O4 C37 112.46(17) . . ?
C19 O5 C41 113.72(11) . . ?
C43 O6 C42 110.47(13) . . ?
C44 O7 C45 111.67(13) . . ?
C46 O8 C47 111.55(15) . . ?
C20 O9 C51 116.99(12) . . ?
C52 O10 C53 112.83(14) . . ?
C54 O11 C55 114.49(13) . . ?
C56 O12 C57 112.21(15) . . ?
C1 N1 C5 118.33(13) . . ?
C1 N1 Pd1 119.83(10) . . ?
C5 N1 Pd1 121.82(11) . . ?
N1 C1 C2 122.46(15) . . ?
C1 C2 C3 119.79(15) . . ?
C4 C3 C2 117.19(14) . . ?
C4 C3 C6 122.56(15) . . ?
C2 C3 C6 120.25(15) . . ?
C5 C4 C3 120.00(15) . . ?
N1 C5 C4 122.20(15) . . ?
C7 C6 C3 177.46(18) . . ?
C6 C7 C8 177.21(19) . . ?
C9 C8 C13 118.93(15) . . ?
C9 C8 C7 121.78(15) . . ?
C13 C8 C7 119.29(15) . . ?
C10 C9 C8 120.96(16) . . ?
C9 C10 C11 119.97(16) . . ?
C12 C11 C10 118.97(15) . . ?
C12 C11 C14 118.62(15) . . ?
C10 C11 C14 122.41(15) . . ?
C13 C12 C11 120.89(16) . . ?
C12 C13 C8 120.26(16) . . ?
C15 C14 C11 174.22(18) . . ?
C14 C15 C16 177.31(19) . . ?
C21 C16 C17 121.10(14) . . ?
C21 C16 C15 118.63(15) . . ?
C17 C16 C15 120.27(15) . . ?
C18 C17 C16 118.55(15) . . ?
O1 C18 C17 124.80(15) . . ?
O1 C18 C19 114.35(13) . . ?
C17 C18 C19 120.84(15) . . ?
O5 C19 C18 118.92(14) . . ?
O5 C19 C20 121.08(14) . . ?
C18 C19 C20 119.95(14) . . ?
O9 C20 C21 124.68(15) . . ?
O9 C20 C19 115.37(13) . . ?
C21 C20 C19 119.95(15) . . ?
C20 C21 C16 119.56(15) . . ?
O1 C31 C32 105.99(13) . . ?
O2 C32 C31 114.19(15) . . ?
O2 C33 C34 109.91(16) . . ?
O3 C34 C33 110.57(15) . . ?
O3 C35 C36 108.87(16) . . ?
O4 C36 C35 109.14(18) . . ?
O5 C41 C42 107.95(13) . . ?
O6 C42 C41 110.29(13) . . ?
O6 C43 C44 110.76(15) . . ?
O7 C44 C43 110.32(14) . . ?
O7 C45 C46 109.11(15) . . ?
O8 C46 C45 109.40(15) . . ?
O9 C51 C52 106.96(13) . . ?
O10 C52 C51 108.46(15) . . ?
O10 C53 C54 109.15(15) . . ?
O11 C54 C53 108.38(14) . . ?
O11 C55 C56 113.63(16) . . ?
O12 C56 C55 110.65(15) . . ?

_refine_diff_density_max         0.439
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.052

_shelxl_version_number           2014-2



_database_code_depnum_ccdc_archive 'CCDC 1018057'
