# 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.
#
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#  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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_e2962a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H45 N5 O10 Pd'
_chemical_formula_sum            'C43 H45 N5 O10 Pd'
_chemical_formula_weight         898.24

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'
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)/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   8.4440(4)
_cell_length_b                   17.3203(6)
_cell_length_c                   27.1664(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.788(2)
_cell_angle_gamma                90.00
_cell_volume                     3952.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6482
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      26.21

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9685
_exptl_absorpt_correction_T_max  0.9737
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63826
_diffrn_reflns_av_R_equivalents  0.1117
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         30.13
_reflns_number_total             11592
_reflns_number_gt                7348
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0703P)²+0.6385P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11592
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1416
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_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 0.39700(3) 0.535372(14) 0.166744(9) 0.02226(8) Uani 1 1 d . . .
N1 N 0.7577(6) 1.4478(2) 0.49968(17) 0.0759(15) Uani 1 1 d . . .
C1 C 0.7332(5) 1.3928(2) 0.47691(16) 0.0420(10) Uani 1 1 d . . .
C2 C 0.7046(4) 1.3229(2) 0.45021(14) 0.0320(8) Uani 1 1 d . . .
C3 C 0.6788(4) 1.2536(2) 0.47443(13) 0.0286(8) Uani 1 1 d . . .
H3 H 0.6735 1.2534 0.5092 0.034 Uiso 1 1 calc R . .
C4 C 0.6616(4) 1.1872(2) 0.44889(13) 0.0283(8) Uani 1 1 d . . .
H4 H 0.6440 1.1407 0.4661 0.034 Uiso 1 1 calc R . .
C5 C 0.6687(4) 1.18463(19) 0.39799(12) 0.0240(7) Uani 1 1 d . . .
C6 C 0.6891(4) 1.2542(2) 0.37316(13) 0.0305(8) Uani 1 1 d . . .
H6 H 0.6899 1.2546 0.3382 0.037 Uiso 1 1 calc R . .
C7 C 0.7080(5) 1.3225(2) 0.39952(15) 0.0356(9) Uani 1 1 d . . .
H7 H 0.7234 1.3694 0.3826 0.043 Uiso 1 1 calc R . .
C8 C 0.6626(4) 1.10942(19) 0.37101(12) 0.0226(7) Uani 1 1 d . . .
C9 C 0.7475(4) 1.04637(19) 0.39314(12) 0.0267(7) Uani 1 1 d . . .
H9 H 0.8039 1.0529 0.4249 0.032 Uiso 1 1 calc R . .
C10 C 0.7516(4) 0.97521(19) 0.37016(12) 0.0239(7) Uani 1 1 d . . .
C11 C 0.6642(4) 0.96255(19) 0.32381(12) 0.0239(7) Uani 1 1 d . . .
C12 C 0.5802(4) 1.02656(19) 0.30266(12) 0.0257(7) Uani 1 1 d . . .
H12 H 0.5197 1.0201 0.2715 0.031 Uiso 1 1 calc R . .
C13 C 0.5815(4) 1.0977(2) 0.32477(12) 0.0254(7) Uani 1 1 d . . .
C14 C 0.6551(4) 0.88727(19) 0.29706(12) 0.0233(7) Uani 1 1 d . . .
C15 C 0.6939(4) 0.81601(19) 0.32007(13) 0.0287(8) Uani 1 1 d . . .
H15 H 0.7375 0.8152 0.3537 0.034 Uiso 1 1 calc R . .
C16 C 0.6698(4) 0.7478(2) 0.29485(13) 0.0290(8) Uani 1 1 d . . .
H16 H 0.6970 0.7003 0.3110 0.035 Uiso 1 1 calc R . .
C17 C 0.6057(4) 0.74820(19) 0.24573(12) 0.0244(7) Uani 1 1 d . . .
C18 C 0.5700(4) 0.8175(2) 0.22142(13) 0.0292(8) Uani 1 1 d . . .
H18 H 0.5284 0.8180 0.1876 0.035 Uiso 1 1 calc R . .
C19 C 0.5958(4) 0.8850(2) 0.24716(13) 0.0287(8) Uani 1 1 d . . .
H19 H 0.5724 0.9324 0.2304 0.034 Uiso 1 1 calc R . .
C20 C 0.5661(4) 0.67721(19) 0.21978(12) 0.0221(7) Uani 1 1 d . . .
N2 N 0.5234(3) 0.62304(16) 0.19958(10) 0.0264(6) Uani 1 1 d . . .
O1 O 0.8411(3) 0.91495(13) 0.38968(9) 0.0311(6) Uani 1 1 d . . .
C22 C 0.9067(4) 0.9204(2) 0.44060(13) 0.0297(8) Uani 1 1 d . . .
H22A H 0.8224 0.9332 0.4621 0.036 Uiso 1 1 calc R . .
H22B H 0.9898 0.9609 0.4446 0.036 Uiso 1 1 calc R . .
C23 C 0.9767(4) 0.8426(2) 0.45371(14) 0.0346(9) Uani 1 1 d . . .
H23A H 1.0509 0.8272 0.4295 0.041 Uiso 1 1 calc R . .
H23B H 1.0364 0.8442 0.4870 0.041 Uiso 1 1 calc R . .
O2 O 0.8492(3) 0.78905(14) 0.45300(10) 0.0349(6) Uani 1 1 d . . .
C24 C 0.9028(5) 0.7131(2) 0.46671(15) 0.0390(9) Uani 1 1 d . . .
H24A H 0.9655 0.7144 0.4995 0.047 Uiso 1 1 calc R . .
H24B H 0.9718 0.6931 0.4422 0.047 Uiso 1 1 calc R . .
C25 C 0.7618(6) 0.6618(2) 0.46855(15) 0.0454(11) Uani 1 1 d . . .
H25A H 0.7962 0.6112 0.4828 0.054 Uiso 1 1 calc R . .
H25B H 0.6867 0.6852 0.4900 0.054 Uiso 1 1 calc R . .
O3 O 0.6845(3) 0.65117(16) 0.42019(10) 0.0394(6) Uani 1 1 d . . .
C26 C 0.5476(5) 0.6062(3) 0.42273(16) 0.0470(11) Uani 1 1 d . . .
H26A H 0.4772 0.6314 0.4449 0.056 Uiso 1 1 calc R . .
H26B H 0.5780 0.5549 0.4367 0.056 Uiso 1 1 calc R . .
C27 C 0.4603(5) 0.5966(2) 0.37250(16) 0.0434(10) Uani 1 1 d . . .
H27A H 0.3477 0.5838 0.3759 0.052 Uiso 1 1 calc R . .
H27B H 0.4628 0.6459 0.3541 0.052 Uiso 1 1 calc R . .
O4 O 0.5284(3) 0.53764(16) 0.34547(10) 0.0439(7) Uani 1 1 d . . .
C28 C 0.4306(5) 0.5195(2) 0.30092(14) 0.0366(9) Uani 1 1 d . . .
H28A H 0.4019 0.5676 0.2824 0.044 Uiso 1 1 calc R . .
H28B H 0.3311 0.4946 0.3092 0.044 Uiso 1 1 calc R . .
C29 C 0.5177(5) 0.4659(2) 0.26909(14) 0.0355(8) Uani 1 1 d . . .
H29A H 0.6237 0.4877 0.2646 0.043 Uiso 1 1 calc R . .
H29B H 0.5337 0.4153 0.2857 0.043 Uiso 1 1 calc R . .
N3 N 0.4277(4) 0.45545(17) 0.22100(11) 0.0308(7) Uani 1 1 d . . .
C30 C 0.3466(5) 0.3891(2) 0.21181(15) 0.0344(8) Uani 1 1 d . . .
O5 O 0.3423(4) 0.33226(16) 0.23922(11) 0.0500(8) Uani 1 1 d . . .
C31 C 0.2527(4) 0.3894(2) 0.16182(14) 0.0294(8) Uani 1 1 d . . .
C32 C 0.1536(5) 0.3319(2) 0.14113(16) 0.0363(9) Uani 1 1 d . . .
H32 H 0.1456 0.2840 0.1577 0.044 Uiso 1 1 calc R . .
C33 C 0.0658(5) 0.3450(2) 0.09578(15) 0.0365(9) Uani 1 1 d . . .
H33 H -0.0044 0.3063 0.0816 0.044 Uiso 1 1 calc R . .
C34 C 0.0803(4) 0.4145(2) 0.07105(14) 0.0313(8) Uani 1 1 d . . .
H34 H 0.0214 0.4235 0.0399 0.038 Uiso 1 1 calc R . .
C35 C 0.1818(4) 0.47043(19) 0.09252(13) 0.0258(7) Uani 1 1 d . . .
N4 N 0.2627(3) 0.45524(15) 0.13662(11) 0.0246(6) Uani 1 1 d . . .
C36 C 0.2152(4) 0.5489(2) 0.07194(13) 0.0271(7) Uani 1 1 d . . .
O6 O 0.1505(3) 0.56876(16) 0.03147(9) 0.0391(6) Uani 1 1 d . . .
N5 N 0.3199(3) 0.58880(16) 0.10262(10) 0.0255(6) Uani 1 1 d . . .
C37 C 0.3682(4) 0.66498(19) 0.08653(13) 0.0262(7) Uani 1 1 d . . .
H37A H 0.3512 0.6678 0.0500 0.031 Uiso 1 1 calc R . .
H37B H 0.4833 0.6722 0.0965 0.031 Uiso 1 1 calc R . .
C38 C 0.2755(4) 0.72989(19) 0.10857(14) 0.0293(8) Uani 1 1 d . . .
H38A H 0.1643 0.7308 0.0931 0.035 Uiso 1 1 calc R . .
H38B H 0.2743 0.7222 0.1446 0.035 Uiso 1 1 calc R . .
O7 O 0.3533(3) 0.79985(13) 0.09905(9) 0.0312(6) Uani 1 1 d . . .
C39 C 0.2620(5) 0.8661(2) 0.10954(16) 0.0386(9) Uani 1 1 d . . .
H39A H 0.2388 0.8651 0.1445 0.046 Uiso 1 1 calc R . .
H39B H 0.1597 0.8662 0.0883 0.046 Uiso 1 1 calc R . .
C40 C 0.3557(5) 0.9369(2) 0.09984(15) 0.0377(9) Uani 1 1 d . . .
H40A H 0.4021 0.9316 0.0680 0.045 Uiso 1 1 calc R . .
H40B H 0.2850 0.9827 0.0978 0.045 Uiso 1 1 calc R . .
O8 O 0.4794(3) 0.94665(14) 0.13908(9) 0.0332(6) Uani 1 1 d . . .
C41 C 0.5810(5) 1.0107(2) 0.13291(14) 0.0342(8) Uani 1 1 d . . .
H41A H 0.6029 1.0129 0.0978 0.041 Uiso 1 1 calc R . .
H41B H 0.6837 1.0017 0.1531 0.041 Uiso 1 1 calc R . .
C42 C 0.5177(4) 1.0872(2) 0.14684(13) 0.0305(8) Uani 1 1 d . . .
H42A H 0.5952 1.1283 0.1410 0.037 Uiso 1 1 calc R . .
H42B H 0.4170 1.0984 0.1261 0.037 Uiso 1 1 calc R . .
O9 O 0.4900(3) 1.08635(14) 0.19746(9) 0.0321(6) Uani 1 1 d . . .
C43 C 0.4269(4) 1.1574(2) 0.21292(13) 0.0293(8) Uani 1 1 d . . .
H43A H 0.3333 1.1717 0.1898 0.035 Uiso 1 1 calc R . .
H43B H 0.5080 1.1984 0.2114 0.035 Uiso 1 1 calc R . .
C44 C 0.3785(4) 1.1534(2) 0.26435(12) 0.0273(7) Uani 1 1 d . . .
H44A H 0.2998 1.1947 0.2684 0.033 Uiso 1 1 calc R . .
H44B H 0.3253 1.1033 0.2687 0.033 Uiso 1 1 calc R . .
O10 O 0.5077(3) 1.16143(14) 0.30245(10) 0.0366(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N4 1.922(3) . ?
Pd1 N2 2.012(3) . ?
Pd1 N3 2.020(3) . ?
Pd1 N5 2.022(3) . ?
N1 C1 1.144(5) . ?
C1 C2 1.420(5) . ?
C2 C7 1.380(5) . ?
C2 C3 1.395(5) . ?
C3 C4 1.344(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(5) . ?
C5 C8 1.493(5) . ?
C6 C7 1.383(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.384(4) . ?
C8 C9 1.407(5) . ?
C9 C10 1.384(4) . ?
C9 H9 0.9500 . ?
C10 O1 1.364(4) . ?
C10 C11 1.411(4) . ?
C11 C12 1.407(4) . ?
C11 C14 1.491(5) . ?
C12 C13 1.371(5) . ?
C12 H12 0.9500 . ?
C13 O10 1.377(4) . ?
C14 C19 1.398(5) . ?
C14 C15 1.407(5) . ?
C15 C16 1.370(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(5) . ?
C17 C20 1.440(4) . ?
C18 C19 1.369(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 N2 1.128(4) . ?
O1 C22 1.440(4) . ?
C22 C23 1.500(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O2 1.420(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
O2 C24 1.428(4) . ?
C24 C25 1.491(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O3 1.419(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
O3 C26 1.401(5) . ?
C26 C27 1.493(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O4 1.413(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
O4 C28 1.430(4) . ?
C28 C29 1.510(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N3 1.455(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
N3 C30 1.348(5) . ?
C30 O5 1.237(4) . ?
C30 C31 1.502(5) . ?
C31 N4 1.337(4) . ?
C31 C32 1.383(5) . ?
C32 C33 1.391(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(5) . ?
C34 H34 0.9500 . ?
C35 N4 1.344(4) . ?
C35 C36 1.508(5) . ?
C36 O6 1.226(4) . ?
C36 N5 1.343(4) . ?
N5 C37 1.461(4) . ?
C37 C38 1.526(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O7 1.415(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O7 C39 1.427(4) . ?
C39 C40 1.498(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O8 1.425(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
O8 C41 1.423(4) . ?
C41 C42 1.493(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O9 1.418(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
O9 C43 1.421(4) . ?
C43 C44 1.497(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O10 1.433(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?

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
N4 Pd1 N2 175.91(12) . . ?
N4 Pd1 N3 80.94(12) . . ?
N2 Pd1 N3 99.81(12) . . ?
N4 Pd1 N5 80.72(11) . . ?
N2 Pd1 N5 98.45(11) . . ?
N3 Pd1 N5 161.65(11) . . ?
N1 C1 C2 177.9(5) . . ?
C7 C2 C3 119.1(3) . . ?
C7 C2 C1 119.6(4) . . ?
C3 C2 C1 121.2(4) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 121.8(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 118.1(3) . . ?
C4 C5 C8 120.9(3) . . ?
C6 C5 C8 121.0(3) . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C2 C7 C6 120.5(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C13 C8 C9 117.3(3) . . ?
C13 C8 C5 124.2(3) . . ?
C9 C8 C5 118.5(3) . . ?
C10 C9 C8 122.2(3) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
O1 C10 C9 123.0(3) . . ?
O1 C10 C11 116.6(3) . . ?
C9 C10 C11 120.4(3) . . ?
C12 C11 C10 116.0(3) . . ?
C12 C11 C14 119.4(3) . . ?
C10 C11 C14 124.6(3) . . ?
C13 C12 C11 123.3(3) . . ?
C13 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C12 C13 O10 123.0(3) . . ?
C12 C13 C8 120.7(3) . . ?
O10 C13 C8 116.3(3) . . ?
C19 C14 C15 116.8(3) . . ?
C19 C14 C11 119.5(3) . . ?
C15 C14 C11 123.5(3) . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 C20 118.5(3) . . ?
C16 C17 C20 121.0(3) . . ?
C19 C18 C17 118.7(3) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C14 122.8(3) . . ?
C18 C19 H19 118.6 . . ?
C14 C19 H19 118.6 . . ?
N2 C20 C17 174.8(3) . . ?
C20 N2 Pd1 166.6(3) . . ?
C10 O1 C22 117.8(3) . . ?
O1 C22 C23 105.8(3) . . ?
O1 C22 H22A 110.6 . . ?
C23 C22 H22A 110.6 . . ?
O1 C22 H22B 110.6 . . ?
C23 C22 H22B 110.6 . . ?
H22A C22 H22B 108.7 . . ?
O2 C23 C22 107.7(3) . . ?
O2 C23 H23A 110.2 . . ?
C22 C23 H23A 110.2 . . ?
O2 C23 H23B 110.2 . . ?
C22 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
C23 O2 C24 112.2(3) . . ?
O2 C24 C25 109.0(3) . . ?
O2 C24 H24A 109.9 . . ?
C25 C24 H24A 109.9 . . ?
O2 C24 H24B 109.9 . . ?
C25 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
O3 C25 C24 109.9(3) . . ?
O3 C25 H25A 109.7 . . ?
C24 C25 H25A 109.7 . . ?
O3 C25 H25B 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C26 O3 C25 109.3(3) . . ?
O3 C26 C27 110.5(3) . . ?
O3 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
O4 C27 C26 111.5(3) . . ?
O4 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
O4 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 O4 C28 111.6(3) . . ?
O4 C28 C29 110.3(3) . . ?
O4 C28 H28A 109.6 . . ?
C29 C28 H28A 109.6 . . ?
O4 C28 H28B 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
N3 C29 C28 110.5(3) . . ?
N3 C29 H29A 109.5 . . ?
C28 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C30 N3 C29 118.8(3) . . ?
C30 N3 Pd1 115.1(2) . . ?
C29 N3 Pd1 125.9(2) . . ?
O5 C30 N3 127.7(4) . . ?
O5 C30 C31 120.1(3) . . ?
N3 C30 C31 112.1(3) . . ?
N4 C31 C32 118.2(3) . . ?
N4 C31 C30 114.3(3) . . ?
C32 C31 C30 127.4(3) . . ?
C31 C32 C33 119.3(3) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 118.9(3) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
N4 C35 C34 118.5(3) . . ?
N4 C35 C36 114.2(3) . . ?
C34 C35 C36 127.3(3) . . ?
C31 N4 C35 124.8(3) . . ?
C31 N4 Pd1 117.6(2) . . ?
C35 N4 Pd1 117.6(2) . . ?
O6 C36 N5 128.2(3) . . ?
O6 C36 C35 120.1(3) . . ?
N5 C36 C35 111.7(3) . . ?
C36 N5 C37 117.7(3) . . ?
C36 N5 Pd1 115.7(2) . . ?
C37 N5 Pd1 126.6(2) . . ?
N5 C37 C38 112.2(3) . . ?
N5 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
N5 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
O7 C38 C37 107.1(3) . . ?
O7 C38 H38A 110.3 . . ?
C37 C38 H38A 110.3 . . ?
O7 C38 H38B 110.3 . . ?
C37 C38 H38B 110.3 . . ?
H38A C38 H38B 108.6 . . ?
C38 O7 C39 112.5(3) . . ?
O7 C39 C40 108.6(3) . . ?
O7 C39 H39A 110.0 . . ?
C40 C39 H39A 110.0 . . ?
O7 C39 H39B 110.0 . . ?
C40 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
O8 C40 C39 109.0(3) . . ?
O8 C40 H40A 109.9 . . ?
C39 C40 H40A 109.9 . . ?
O8 C40 H40B 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C41 O8 C40 114.2(3) . . ?
O8 C41 C42 115.3(3) . . ?
O8 C41 H41A 108.5 . . ?
C42 C41 H41A 108.5 . . ?
O8 C41 H41B 108.5 . . ?
C42 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
O9 C42 C41 109.5(3) . . ?
O9 C42 H42A 109.8 . . ?
C41 C42 H42A 109.8 . . ?
O9 C42 H42B 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
C42 O9 C43 112.3(3) . . ?
O9 C43 C44 112.4(3) . . ?
O9 C43 H43A 109.1 . . ?
C44 C43 H43A 109.1 . . ?
O9 C43 H43B 109.1 . . ?
C44 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
O10 C44 C43 114.2(3) . . ?
O10 C44 H44A 108.7 . . ?
C43 C44 H44A 108.7 . . ?
O10 C44 H44B 108.7 . . ?
C43 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C13 O10 C44 121.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        30.13
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.103
_database_code_depnum_ccdc_archive 'CCDC 985992'
