# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_bna39ii
_database_code_depnum_ccdc_archive 'CCDC 1431727'
_audit_update_record             
;
2015-10-16 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_bna39ii             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The diffraction data were truncated beyond 0.96\%A during 
data integration, to maintain a significant I/\s ratio for the outer 
resolution shell. The measured crystal was the best diffracting 
from several tested.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C77 H100 N4 O10 Pd Si'
_chemical_formula_sum            'C77 H100 N4 O10 Pd Si'
_chemical_formula_weight         1376.09

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.3213(16)
_cell_length_b                   10.0020(5)
_cell_length_c                   32.0407(18)
_cell_angle_alpha                90
_cell_angle_beta                 111.912(7)
_cell_angle_gamma                90
_cell_volume                     7231.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5250
_cell_measurement_theta_min      2.7807
_cell_measurement_theta_max      21.4576

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             2920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.333
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_T_min  0.80355
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?




_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '130 images, ΔΦ 1.5° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29172
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.786
_diffrn_reflns_theta_max         21.637
_diffrn_reflns_theta_full        21.637
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             8264
_reflns_number_gt                5541
_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       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;






_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)+(0.0865P)²+65.8132P] 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         8264
_refine_ls_number_parameters     845
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0960
_refine_ls_wR_factor_ref         0.2456
_refine_ls_wR_factor_gt          0.2177
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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_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 0.08066(4) 0.26664(8) 0.36610(2) 0.0425(3) Uani 1 1 d . . . . .
N2 N 0.0233(4) 0.1645(7) 0.3802(2) 0.0353(19) Uani 1 1 d . U . . .
C3 C 0.0290(5) 0.1575(10) 0.4236(3) 0.038(2) Uani 1 1 d . U . . .
C4 C -0.0099(5) 0.0806(10) 0.4354(3) 0.048(3) Uani 1 1 d . U . . .
H4 H -0.0075 0.0789 0.4657 0.058 Uiso 1 1 calc R U . . .
C5 C -0.0528(5) 0.0056(10) 0.4027(3) 0.046(3) Uani 1 1 d . U . . .
C6 C -0.0567(5) 0.0136(10) 0.3580(3) 0.043(3) Uani 1 1 d . U . . .
H6 H -0.0858 -0.0367 0.3352 0.051 Uiso 1 1 calc R U . . .
C7 C -0.0181(5) 0.0946(10) 0.3474(3) 0.042(3) Uani 1 1 d . U . . .
C8 C -0.0953(6) -0.0846(11) 0.4133(3) 0.054(3) Uani 1 1 d . . . . .
H8A H -0.1342 -0.0830 0.3880 0.065 Uiso 1 1 calc R U . . .
H8B H -0.0802 -0.1775 0.4170 0.065 Uiso 1 1 calc R U . . .
O9 O -0.1021(4) -0.0434(8) 0.4526(2) 0.064(2) Uani 1 1 d . . . . .
H9 H -0.1013 -0.1103 0.4686 0.096 Uiso 1 1 calc R U . . .
N10 N 0.1076(4) 0.3126(9) 0.4329(3) 0.046(2) Uani 1 1 d . . . . .
C11 C 0.0772(5) 0.2481(10) 0.4546(3) 0.044(3) Uani 1 1 d . U . . .
O12 O 0.0863(3) 0.2563(7) 0.4951(2) 0.055(2) Uani 1 1 d . U . . .
C13 C 0.1500(5) 0.4145(11) 0.4586(3) 0.051(3) Uani 1 1 d . . . . .
H13A H 0.1511 0.4139 0.4899 0.061 Uiso 1 1 calc R U . . .
H13B H 0.1350 0.5031 0.4456 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2119(5) 0.3991(10) 0.4604(3) 0.042(3) Uani 1 1 d . . . . .
C15 C 0.2410(6) 0.2788(11) 0.4687(3) 0.053(3) Uani 1 1 d . . . . .
H15 H 0.2211 0.2014 0.4730 0.063 Uiso 1 1 calc R U . . .
C16 C 0.2991(6) 0.2679(12) 0.4709(4) 0.058(3) Uani 1 1 d . . . . .
H16 H 0.3184 0.1834 0.4763 0.070 Uiso 1 1 calc R U . . .
C17 C 0.3285(6) 0.3800(12) 0.4652(4) 0.054(3) Uani 1 1 d . . . . .
C18 C 0.3000(6) 0.5008(13) 0.4582(4) 0.059(3) Uani 1 1 d . . . . .
H18 H 0.3205 0.5792 0.4555 0.071 Uiso 1 1 calc R U . . .
C19 C 0.2419(6) 0.5100(11) 0.4550(3) 0.051(3) Uani 1 1 d . . . . .
H19 H 0.2224 0.5941 0.4490 0.061 Uiso 1 1 calc R U . . .
O20 O 0.3864(4) 0.3810(9) 0.4677(3) 0.074(3) Uani 1 1 d . . . . .
C21 C 0.4174(6) 0.2602(13) 0.4741(5) 0.077(4) Uani 1 1 d . . . . .
H21A H 0.3989 0.2008 0.4479 0.093 Uiso 1 1 calc R U . . .
H21B H 0.4169 0.2143 0.5013 0.093 Uiso 1 1 calc R U . . .
C22 C 0.4804(6) 0.2917(15) 0.4794(5) 0.084(4) Uani 1 1 d . . . . .
H22A H 0.5032 0.2073 0.4844 0.101 Uiso 1 1 calc R U . . .
H22B H 0.4987 0.3483 0.5064 0.101 Uiso 1 1 calc R U . . .
C23 C 0.4850(6) 0.3634(14) 0.4389(5) 0.078(4) Uani 1 1 d . . . . .
H23A H 0.4671 0.4535 0.4360 0.094 Uiso 1 1 calc R U . . .
H23B H 0.4630 0.3127 0.4111 0.094 Uiso 1 1 calc R U . . .
C24 C 0.5499(7) 0.3761(16) 0.4444(5) 0.087(5) Uani 1 1 d . . . . .
H24A H 0.5720 0.4221 0.4731 0.105 Uiso 1 1 calc R U . . .
H24B H 0.5669 0.2855 0.4459 0.105 Uiso 1 1 calc R U . . .
C25 C 0.5576(8) 0.4498(19) 0.4077(6) 0.104(5) Uani 1 1 d . . . . .
H25 H 0.5286 0.4357 0.3785 0.124 Uiso 1 1 calc R U . . .
C26 C 0.5991(9) 0.5305(19) 0.4108(6) 0.115(6) Uani 1 1 d . . . . .
H26A H 0.6293 0.5481 0.4392 0.138 Uiso 1 1 calc R U . . .
H26B H 0.6000 0.5735 0.3846 0.138 Uiso 1 1 calc R U . . .
N27 N 0.0314(4) 0.1908(8) 0.3051(2) 0.039(2) Uani 1 1 d . . . . .
C28 C -0.0147(6) 0.1119(11) 0.3028(4) 0.052(3) Uani 1 1 d . . . . .
O29 O -0.0519(4) 0.0594(7) 0.2689(2) 0.051(2) Uani 1 1 d . . . . .
C30 C 0.0383(5) 0.2212(10) 0.2618(3) 0.047(3) Uani 1 1 d . . . . .
H30A H 0.0569 0.3103 0.2641 0.057 Uiso 1 1 calc R U . . .
H30B H -0.0015 0.2257 0.2376 0.057 Uiso 1 1 calc R U . . .
C31 C 0.0752(5) 0.1196(9) 0.2487(3) 0.040(3) Uani 1 1 d . . . . .
C32 C 0.1106(6) 0.1626(11) 0.2256(4) 0.060(4) Uani 1 1 d . . . . .
H32 H 0.1136 0.2553 0.2204 0.073 Uiso 1 1 calc R U . . .
C33 C 0.1408(6) 0.0725(13) 0.2106(4) 0.068(4) Uani 1 1 d . . . . .
H33 H 0.1640 0.1036 0.1943 0.081 Uiso 1 1 calc R U . . .
C34 C 0.1388(6) -0.0606(12) 0.2181(4) 0.060(3) Uani 1 1 d . . . . .
C35 C 0.1056(5) -0.1082(12) 0.2422(3) 0.054(3) Uani 1 1 d . . . . .
H35 H 0.1045 -0.2006 0.2488 0.065 Uiso 1 1 calc R U . . .
C36 C 0.0743(5) -0.0139(11) 0.2563(3) 0.048(3) Uani 1 1 d . . . . .
H36 H 0.0508 -0.0447 0.2723 0.057 Uiso 1 1 calc R U . . .
O37 O 0.1692(4) -0.1457(8) 0.2000(3) 0.077(3) Uani 1 1 d . . . . .
C38 C 0.1859(6) -0.2740(12) 0.2193(4) 0.062(3) Uani 1 1 d . . . . .
H38A H 0.1505 -0.3287 0.2157 0.074 Uiso 1 1 calc R U . . .
H38B H 0.2106 -0.2669 0.2517 0.074 Uiso 1 1 calc R U . . .
C39 C 0.2211(6) -0.3348(13) 0.1932(4) 0.070(4) Uani 1 1 d . . . . .
H39A H 0.1929 -0.3700 0.1643 0.084 Uiso 1 1 calc R U . . .
H39B H 0.2445 -0.2632 0.1863 0.084 Uiso 1 1 calc R U . . .
C40 C 0.2626(7) -0.4458(15) 0.2176(5) 0.086(5) Uani 1 1 d . . . . .
H40A H 0.2862 -0.4724 0.1996 0.103 Uiso 1 1 calc R U . . .
H40B H 0.2905 -0.4108 0.2467 0.103 Uiso 1 1 calc R U . . .
C41 C 0.2340(7) -0.5629(14) 0.2262(4) 0.080(4) Uani 1 1 d . . . . .
H41A H 0.2044 -0.5951 0.1973 0.096 Uiso 1 1 calc R U . . .
H41B H 0.2123 -0.5375 0.2457 0.096 Uiso 1 1 calc R U . . .
C42 C 0.2773(9) -0.6807(16) 0.2491(5) 0.095(5) Uani 1 1 d . . . . .
H42 H 0.2600 -0.7619 0.2536 0.114 Uiso 1 1 calc R U . . .
C43 C 0.3358(9) -0.6771(17) 0.2627(6) 0.108(6) Uani 1 1 d . . . . .
H43A H 0.3550 -0.5980 0.2588 0.130 Uiso 1 1 calc R U . . .
H43B H 0.3585 -0.7536 0.2763 0.130 Uiso 1 1 calc R U . . .
N44 N 0.1422(4) 0.3710(8) 0.3503(2) 0.037(2) Uani 1 1 d . . . . .
C45 C 0.1365(5) 0.5044(11) 0.3433(3) 0.043(3) Uani 1 1 d . . . . .
C46 C 0.1810(6) 0.5814(11) 0.3380(3) 0.050(3) Uani 1 1 d . . . . .
H46 H 0.1754 0.6747 0.3325 0.060 Uiso 1 1 calc R U . . .
C47 C 0.2337(6) 0.5209(11) 0.3409(3) 0.052(3) Uani 1 1 d . . . . .
C48 C 0.2384(5) 0.3839(10) 0.3460(3) 0.045(3) Uani 1 1 d . . . . .
H48 H 0.2733 0.3395 0.3469 0.054 Uiso 1 1 calc R U . . .
C49 C 0.1923(5) 0.3120(10) 0.3498(3) 0.040(3) Uani 1 1 d . . . . .
O50 O 0.2759(4) 0.6049(7) 0.3379(3) 0.062(2) Uani 1 1 d . . . . .
C51 C 0.3343(6) 0.5508(13) 0.3504(4) 0.064(4) Uani 1 1 d . . . . .
H51A H 0.3332 0.4681 0.3331 0.077 Uiso 1 1 calc R U . . .
H51B H 0.3506 0.5286 0.3828 0.077 Uiso 1 1 calc R U . . .
C52 C 0.3715(6) 0.6515(13) 0.3405(4) 0.062(3) Uani 1 1 d . . . . .
C53 C 0.3997(6) 0.7337(13) 0.3304(4) 0.065(3) Uani 1 1 d . . . . .
Si54 Si 0.44192(18) 0.8571(4) 0.31178(12) 0.0651(11) Uani 1 1 d . . . . .
C55 C 0.4611(7) 0.9949(14) 0.3538(4) 0.083(4) Uani 1 1 d . . . . .
H55 H 0.4227 1.0314 0.3536 0.099 Uiso 1 1 calc R U . . .
C56 C 0.4962(7) 0.9455(16) 0.4024(5) 0.098(5) Uani 1 1 d . . . . .
H56A H 0.5341 0.9077 0.4041 0.147 Uiso 1 1 calc R U . . .
H56B H 0.4731 0.8767 0.4104 0.147 Uiso 1 1 calc R U . . .
H56C H 0.5034 1.0208 0.4233 0.147 Uiso 1 1 calc R U . . .
C57 C 0.4944(7) 1.1145(14) 0.3422(5) 0.099(5) Uani 1 1 d . . . . .
H57A H 0.4971 1.1891 0.3627 0.149 Uiso 1 1 calc R U . . .
H57B H 0.4726 1.1432 0.3112 0.149 Uiso 1 1 calc R U . . .
H57C H 0.5344 1.0861 0.3456 0.149 Uiso 1 1 calc R U . . .
C58 C 0.3898(7) 0.9209(13) 0.2555(4) 0.074(4) Uani 1 1 d . . . . .
H58 H 0.4075 1.0048 0.2491 0.089 Uiso 1 1 calc R U . . .
C59 C 0.3290(6) 0.9584(15) 0.2571(5) 0.087(4) Uani 1 1 d . . . . .
H59A H 0.3044 1.0007 0.2286 0.130 Uiso 1 1 calc R U . . .
H59B H 0.3347 1.0209 0.2819 0.130 Uiso 1 1 calc R U . . .
H59C H 0.3092 0.8775 0.2617 0.130 Uiso 1 1 calc R U . . .
C60 C 0.3802(7) 0.8258(15) 0.2160(4) 0.089(5) Uani 1 1 d . . . . .
H60A H 0.3625 0.7423 0.2210 0.134 Uiso 1 1 calc R U . . .
H60B H 0.4183 0.8065 0.2135 0.134 Uiso 1 1 calc R U . . .
H60C H 0.3535 0.8677 0.1881 0.134 Uiso 1 1 calc R U . . .
C61 C 0.5087(6) 0.7680(13) 0.3104(5) 0.077(4) Uani 1 1 d . . . . .
H61 H 0.5369 0.7627 0.3424 0.092 Uiso 1 1 calc R U . . .
C62 C 0.5423(7) 0.8430(17) 0.2851(5) 0.098(5) Uani 1 1 d . . . . .
H62A H 0.5803 0.7988 0.2907 0.147 Uiso 1 1 calc R U . . .
H62B H 0.5493 0.9356 0.2957 0.147 Uiso 1 1 calc R U . . .
H62C H 0.5185 0.8422 0.2527 0.147 Uiso 1 1 calc R U . . .
C63 C 0.4982(7) 0.6265(15) 0.2940(5) 0.100(5) Uani 1 1 d . . . . .
H63A H 0.4708 0.6253 0.2626 0.150 Uiso 1 1 calc R U . . .
H63B H 0.4810 0.5760 0.3124 0.150 Uiso 1 1 calc R U . . .
H63C H 0.5359 0.5857 0.2965 0.150 Uiso 1 1 calc R U . . .
C64 C 0.0810(5) 0.5700(9) 0.3431(3) 0.043(3) Uani 1 1 d . . . . .
H64A H 0.0475 0.5461 0.3151 0.051 Uiso 1 1 calc R U . . .
H64B H 0.0719 0.5372 0.3689 0.051 Uiso 1 1 calc R U . . .
O65 O 0.0878(3) 0.7088(7) 0.3458(2) 0.050(2) Uani 1 1 d . . . . .
C66 C 0.0423(6) 0.7751(11) 0.3566(3) 0.053(3) Uani 1 1 d . . . . .
H66A H 0.0030 0.7444 0.3357 0.064 Uiso 1 1 calc R U . . .
H66B H 0.0449 0.8726 0.3524 0.064 Uiso 1 1 calc R U . . .
C67 C 0.0476(5) 0.7482(10) 0.4041(3) 0.046(3) Uani 1 1 d . . . . .
C68 C 0.0891(5) 0.8157(11) 0.4398(4) 0.055(3) Uani 1 1 d . . . . .
H68 H 0.1126 0.8832 0.4339 0.065 Uiso 1 1 calc R U . . .
C69 C 0.0971(6) 0.7868(12) 0.4843(4) 0.062(4) Uani 1 1 d . . . . .
H69 H 0.1253 0.8348 0.5084 0.074 Uiso 1 1 calc R U . . .
C70 C 0.0635(6) 0.6881(13) 0.4928(4) 0.059(3) Uani 1 1 d . . . . .
C71 C 0.0212(5) 0.6199(12) 0.4577(4) 0.055(3) Uani 1 1 d . . . . .
H71 H -0.0028 0.5532 0.4636 0.066 Uiso 1 1 calc R U . . .
C72 C 0.0145(6) 0.6504(11) 0.4141(4) 0.056(3) Uani 1 1 d . . . . .
H72 H -0.0139 0.6024 0.3901 0.067 Uiso 1 1 calc R U . . .
O73 O 0.0677(4) 0.6501(9) 0.5351(3) 0.070(2) Uani 1 1 d . . . . .
C74 C 0.1164(6) 0.6987(15) 0.5730(4) 0.079(4) Uani 1 1 d . . . . .
H74A H 0.1065 0.6916 0.6002 0.094 Uiso 1 1 calc R U . . .
H74B H 0.1228 0.7944 0.5683 0.094 Uiso 1 1 calc R U . . .
C75 C 0.1722(7) 0.6234(15) 0.5805(4) 0.083(4) Uani 1 1 d . . . . .
H75A H 0.1825 0.6349 0.5536 0.100 Uiso 1 1 calc R U . . .
H75B H 0.2044 0.6651 0.6061 0.100 Uiso 1 1 calc R U . . .
C76 C 0.1716(8) 0.4786(16) 0.5897(5) 0.094(5) Uani 1 1 d . . . . .
H76A H 0.1403 0.4347 0.5640 0.112 Uiso 1 1 calc R U . . .
H76B H 0.1619 0.4652 0.6168 0.112 Uiso 1 1 calc R U . . .
C77 C 0.2329(9) 0.4115(18) 0.5972(6) 0.117(6) Uani 1 1 d . . . . .
H77A H 0.2455 0.4375 0.5724 0.140 Uiso 1 1 calc R U . . .
H77B H 0.2628 0.4455 0.6256 0.140 Uiso 1 1 calc R U . . .
C78 C 0.2308(8) 0.2668(19) 0.5993(6) 0.118(6) Uani 1 1 d . . . . .
H78A H 0.2016 0.2341 0.5704 0.142 Uiso 1 1 calc R U . . .
H78B H 0.2158 0.2424 0.6231 0.142 Uiso 1 1 calc R U . . .
C79 C 0.1965(5) 0.1652(9) 0.3551(3) 0.043(3) Uani 1 1 d . . . . .
H79A H 0.2027 0.1415 0.3865 0.052 Uiso 1 1 calc R U . . .
H79B H 0.1588 0.1239 0.3351 0.052 Uiso 1 1 calc R U . . .
O80 O 0.2434(3) 0.1145(7) 0.3443(2) 0.053(2) Uani 1 1 d . . . . .
C81 C 0.2490(6) -0.0276(11) 0.3472(4) 0.059(3) Uani 1 1 d . . . . .
H81A H 0.2772 -0.0573 0.3334 0.071 Uiso 1 1 calc R U . . .
H81B H 0.2100 -0.0691 0.3302 0.071 Uiso 1 1 calc R U . . .
C82 C 0.2708(6) -0.0731(10) 0.3958(4) 0.048(3) Uani 1 1 d . . . . .
C83 C 0.3299(6) -0.0698(11) 0.4229(4) 0.060(3) Uani 1 1 d . . . . .
H83 H 0.3581 -0.0483 0.4098 0.072 Uiso 1 1 calc R U . . .
C84 C 0.3497(6) -0.0969(12) 0.4684(4) 0.062(3) Uani 1 1 d . . . . .
H84 H 0.3907 -0.0909 0.4865 0.075 Uiso 1 1 calc R U . . .
C85 C 0.3096(6) -0.1326(11) 0.4876(4) 0.058(3) Uani 1 1 d . . . . .
C86 C 0.2498(6) -0.1409(11) 0.4608(4) 0.056(3) Uani 1 1 d . . . . .
H86 H 0.2219 -0.1658 0.4737 0.067 Uiso 1 1 calc R U . . .
C87 C 0.2310(6) -0.1132(11) 0.4155(4) 0.057(3) Uani 1 1 d . . . . .
H87 H 0.1901 -0.1216 0.3972 0.069 Uiso 1 1 calc R U . . .
O88 O 0.3335(4) -0.1528(9) 0.5332(3) 0.079(3) Uani 1 1 d . . . . .
C89 C 0.2952(7) -0.2035(16) 0.5535(4) 0.088(5) Uani 1 1 d . . . . .
H89A H 0.2888 -0.3005 0.5474 0.105 Uiso 1 1 calc R U . . .
H89B H 0.2564 -0.1578 0.5411 0.105 Uiso 1 1 calc R U . . .
C90 C 0.3240(8) -0.179(2) 0.6033(5) 0.110(6) Uani 1 1 d . . . . .
H90A H 0.3626 -0.2258 0.6151 0.132 Uiso 1 1 calc R U . . .
H90B H 0.2986 -0.2167 0.6183 0.132 Uiso 1 1 calc R U . . .
C91 C 0.3336(7) -0.0321(19) 0.6144(5) 0.095(5) Uani 1 1 d . . . . .
H91A H 0.3551 -0.0222 0.6472 0.114 Uiso 1 1 calc R U . . .
H91B H 0.3592 0.0050 0.5993 0.114 Uiso 1 1 calc R U . . .
C92 C 0.2782(8) 0.0477(19) 0.6006(6) 0.105(5) Uani 1 1 d . . . . .
H92A H 0.2540 0.0150 0.6174 0.126 Uiso 1 1 calc R U . . .
H92B H 0.2553 0.0322 0.5682 0.126 Uiso 1 1 calc R U . . .
C93 C 0.2877(8) 0.194(2) 0.6084(6) 0.110(6) Uani 1 1 d . . . . .
H93A H 0.3072 0.2300 0.5886 0.132 Uiso 1 1 calc R U . . .
H93B H 0.3145 0.2100 0.6400 0.132 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 N2 1.913(7) . ?
Pd1 N27 2.020(8) . ?
Pd1 N44 2.038(8) . ?
Pd1 N10 2.042(8) . ?
N2 C3 1.348(11) . ?
N2 C7 1.350(13) . ?
C3 C4 1.376(14) . ?
C3 C11 1.521(14) . ?
C4 C5 1.391(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(13) . ?
C5 C8 1.503(14) . ?
C6 C7 1.375(14) . ?
C6 H6 0.9500 . ?
C7 C28 1.472(13) . ?
C8 O9 1.391(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O9 H9 0.8400 . ?
N10 C11 1.352(12) . ?
N10 C13 1.465(13) . ?
C11 O12 1.236(11) . ?
C13 C14 1.495(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.370(14) . ?
C14 C19 1.373(14) . ?
C15 C16 1.392(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.369(16) . ?
C17 O20 1.380(14) . ?
C18 C19 1.382(16) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
O20 C21 1.400(14) . ?
C21 C22 1.509(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.525(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.525(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.46(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.27(2) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9500 . ?
C26 H26B 0.9500 . ?
N27 C28 1.351(14) . ?
N27 C30 1.491(11) . ?
C28 O29 1.241(13) . ?
C30 C31 1.515(13) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.359(13) . ?
C31 C32 1.397(14) . ?
C32 C33 1.360(15) . ?
C32 H32 0.9500 . ?
C33 C34 1.357(16) . ?
C33 H33 0.9500 . ?
C34 O37 1.388(13) . ?
C34 C35 1.394(15) . ?
C35 C36 1.390(14) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O37 C38 1.416(13) . ?
C38 C39 1.528(15) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.507(17) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.440(18) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.57(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.32(2) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9500 . ?
C43 H43B 0.9500 . ?
N44 C45 1.352(13) . ?
N44 C49 1.360(13) . ?
C45 C46 1.389(15) . ?
C45 C64 1.497(14) . ?
C46 C47 1.389(15) . ?
C46 H46 0.9500 . ?
C47 O50 1.357(13) . ?
C47 C48 1.380(14) . ?
C48 C49 1.374(14) . ?
C48 H48 0.9500 . ?
C49 C79 1.477(14) . ?
O50 C51 1.431(14) . ?
C51 C52 1.464(17) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.191(15) . ?
C53 Si54 1.842(14) . ?
Si54 C55 1.860(14) . ?
Si54 C61 1.869(14) . ?
Si54 C58 1.886(14) . ?
C55 C56 1.551(19) . ?
C55 C57 1.565(18) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.530(16) . ?
C58 C59 1.544(18) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63 1.497(18) . ?
C61 C62 1.542(17) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 O65 1.397(11) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O65 C66 1.438(12) . ?
C66 C67 1.502(13) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.378(15) . ?
C67 C68 1.386(15) . ?
C68 C69 1.396(15) . ?
C68 H68 0.9500 . ?
C69 C70 1.371(17) . ?
C69 H69 0.9500 . ?
C70 O73 1.375(12) . ?
C70 C71 1.388(16) . ?
C71 C72 1.379(14) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
O73 C74 1.427(15) . ?
C74 C75 1.492(18) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.480(19) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.57(2) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.45(2) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C93 1.49(2) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 O80 1.405(12) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
O80 C81 1.428(12) . ?
C81 C82 1.516(15) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.376(16) . ?
C82 C87 1.395(15) . ?
C83 C84 1.384(16) . ?
C83 H83 0.9500 . ?
C84 C85 1.379(16) . ?
C84 H84 0.9500 . ?
C85 O88 1.370(14) . ?
C85 C86 1.387(16) . ?
C86 C87 1.379(15) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
O88 C89 1.414(15) . ?
C89 C90 1.504(18) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.51(2) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.49(2) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.49(2) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 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
N2 Pd1 N27 78.9(3) . . ?
N2 Pd1 N44 178.5(3) . . ?
N27 Pd1 N44 100.2(3) . . ?
N2 Pd1 N10 81.4(3) . . ?
N27 Pd1 N10 160.1(4) . . ?
N44 Pd1 N10 99.6(3) . . ?
C3 N2 C7 122.4(8) . . ?
C3 N2 Pd1 118.0(7) . . ?
C7 N2 Pd1 119.4(6) . . ?
N2 C3 C4 119.8(10) . . ?
N2 C3 C11 113.4(8) . . ?
C4 C3 C11 126.6(8) . . ?
C3 C4 C5 119.6(9) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 119.0(10) . . ?
C4 C5 C8 122.6(9) . . ?
C6 C5 C8 118.4(10) . . ?
C7 C6 C5 119.6(10) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N2 C7 C6 119.5(8) . . ?
N2 C7 C28 113.6(10) . . ?
C6 C7 C28 126.9(10) . . ?
O9 C8 C5 110.6(9) . . ?
O9 C8 H8A 109.5 . . ?
C5 C8 H8A 109.5 . . ?
O9 C8 H8B 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C8 O9 H9 109.5 . . ?
C11 N10 C13 116.5(8) . . ?
C11 N10 Pd1 114.1(7) . . ?
C13 N10 Pd1 129.1(6) . . ?
O12 C11 N10 126.3(10) . . ?
O12 C11 C3 121.0(9) . . ?
N10 C11 C3 112.7(8) . . ?
N10 C13 C14 115.9(9) . . ?
N10 C13 H13A 108.3 . . ?
C14 C13 H13A 108.3 . . ?
N10 C13 H13B 108.3 . . ?
C14 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C15 C14 C19 118.3(11) . . ?
C15 C14 C13 122.5(10) . . ?
C19 C14 C13 119.2(10) . . ?
C14 C15 C16 121.3(11) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 119.7(11) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 118.9(12) . . ?
C18 C17 O20 116.5(11) . . ?
C16 C17 O20 124.5(11) . . ?
C17 C18 C19 120.8(12) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 120.9(11) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C17 O20 C21 119.1(10) . . ?
O20 C21 C22 107.8(11) . . ?
O20 C21 H21A 110.1 . . ?
C22 C21 H21A 110.1 . . ?
O20 C21 H21B 110.1 . . ?
C22 C21 H21B 110.1 . . ?
H21A C21 H21B 108.5 . . ?
C21 C22 C23 113.3(12) . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 C24 110.1(12) . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.2 . . ?
C25 C24 C23 112.9(14) . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C24 126.8(18) . . ?
C26 C25 H25 116.6 . . ?
C24 C25 H25 116.6 . . ?
C25 C26 H26A 120.0 . . ?
C25 C26 H26B 120.0 . . ?
H26A C26 H26B 120.0 . . ?
C28 N27 C30 116.5(9) . . ?
C28 N27 Pd1 117.0(6) . . ?
C30 N27 Pd1 126.3(7) . . ?
O29 C28 N27 128.0(9) . . ?
O29 C28 C7 120.8(11) . . ?
N27 C28 C7 111.1(10) . . ?
N27 C30 C31 113.9(8) . . ?
N27 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
N27 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C36 C31 C32 116.9(10) . . ?
C36 C31 C30 123.9(9) . . ?
C32 C31 C30 119.1(9) . . ?
C33 C32 C31 120.4(10) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 121.8(11) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 O37 117.8(10) . . ?
C33 C34 C35 120.0(10) . . ?
O37 C34 C35 122.1(10) . . ?
C36 C35 C34 116.7(10) . . ?
C36 C35 H35 121.6 . . ?
C34 C35 H35 121.6 . . ?
C31 C36 C35 124.1(10) . . ?
C31 C36 H36 117.9 . . ?
C35 C36 H36 117.9 . . ?
C34 O37 C38 118.9(8) . . ?
O37 C38 C39 104.5(9) . . ?
O37 C38 H38A 110.9 . . ?
C39 C38 H38A 110.9 . . ?
O37 C38 H38B 110.9 . . ?
C39 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?
C40 C39 C38 114.5(11) . . ?
C40 C39 H39A 108.6 . . ?
C38 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C41 C40 C39 114.8(13) . . ?
C41 C40 H40A 108.6 . . ?
C39 C40 H40A 108.6 . . ?
C41 C40 H40B 108.6 . . ?
C39 C40 H40B 108.6 . . ?
H40A C40 H40B 107.5 . . ?
C40 C41 C42 114.4(13) . . ?
C40 C41 H41A 108.7 . . ?
C42 C41 H41A 108.7 . . ?
C40 C41 H41B 108.7 . . ?
C42 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C43 C42 C41 125.8(16) . . ?
C43 C42 H42 117.1 . . ?
C41 C42 H42 117.1 . . ?
C42 C43 H43A 120.0 . . ?
C42 C43 H43B 120.0 . . ?
H43A C43 H43B 120.0 . . ?
C45 N44 C49 117.6(9) . . ?
C45 N44 Pd1 120.5(7) . . ?
C49 N44 Pd1 121.7(7) . . ?
N44 C45 C46 122.1(10) . . ?
N44 C45 C64 118.0(9) . . ?
C46 C45 C64 119.8(10) . . ?
C45 C46 C47 119.5(10) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
O50 C47 C48 126.3(11) . . ?
O50 C47 C46 115.4(10) . . ?
C48 C47 C46 118.3(11) . . ?
C49 C48 C47 119.8(11) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
N44 C49 C48 122.5(10) . . ?
N44 C49 C79 116.9(10) . . ?
C48 C49 C79 120.5(11) . . ?
C47 O50 C51 116.4(9) . . ?
O50 C51 C52 108.0(10) . . ?
O50 C51 H51A 110.1 . . ?
C52 C51 H51A 110.1 . . ?
O50 C51 H51B 110.1 . . ?
C52 C51 H51B 110.1 . . ?
H51A C51 H51B 108.4 . . ?
C53 C52 C51 176.8(14) . . ?
C52 C53 Si54 177.0(11) . . ?
C53 Si54 C55 106.4(6) . . ?
C53 Si54 C61 106.4(6) . . ?
C55 Si54 C61 112.7(7) . . ?
C53 Si54 C58 106.2(6) . . ?
C55 Si54 C58 109.8(6) . . ?
C61 Si54 C58 114.7(6) . . ?
C56 C55 C57 110.0(13) . . ?
C56 C55 Si54 112.7(10) . . ?
C57 C55 Si54 114.0(9) . . ?
C56 C55 H55 106.5 . . ?
C57 C55 H55 106.5 . . ?
Si54 C55 H55 106.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C58 C59 109.0(12) . . ?
C60 C58 Si54 114.9(10) . . ?
C59 C58 Si54 111.2(9) . . ?
C60 C58 H58 107.1 . . ?
C59 C58 H58 107.1 . . ?
Si54 C58 H58 107.1 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C63 C61 C62 109.3(11) . . ?
C63 C61 Si54 115.0(11) . . ?
C62 C61 Si54 114.6(10) . . ?
C63 C61 H61 105.7 . . ?
C62 C61 H61 105.7 . . ?
Si54 C61 H61 105.7 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O65 C64 C45 110.5(9) . . ?
O65 C64 H64A 109.5 . . ?
C45 C64 H64A 109.5 . . ?
O65 C64 H64B 109.5 . . ?
C45 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C64 O65 C66 113.0(8) . . ?
O65 C66 C67 112.2(9) . . ?
O65 C66 H66A 109.2 . . ?
C67 C66 H66A 109.2 . . ?
O65 C66 H66B 109.2 . . ?
C67 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C72 C67 C68 117.6(9) . . ?
C72 C67 C66 121.6(10) . . ?
C68 C67 C66 120.7(10) . . ?
C67 C68 C69 121.6(11) . . ?
C67 C68 H68 119.2 . . ?
C69 C68 H68 119.2 . . ?
C70 C69 C68 119.0(12) . . ?
C70 C69 H69 120.5 . . ?
C68 C69 H69 120.5 . . ?
C69 C70 O73 124.3(12) . . ?
C69 C70 C71 120.6(10) . . ?
O73 C70 C71 115.1(12) . . ?
C72 C71 C70 119.0(11) . . ?
C72 C71 H71 120.5 . . ?
C70 C71 H71 120.5 . . ?
C67 C72 C71 122.2(12) . . ?
C67 C72 H72 118.9 . . ?
C71 C72 H72 118.9 . . ?
C70 O73 C74 118.5(11) . . ?
O73 C74 C75 112.4(11) . . ?
O73 C74 H74A 109.1 . . ?
C75 C74 H74A 109.1 . . ?
O73 C74 H74B 109.1 . . ?
C75 C74 H74B 109.1 . . ?
H74A C74 H74B 107.8 . . ?
C76 C75 C74 116.7(14) . . ?
C76 C75 H75A 108.1 . . ?
C74 C75 H75A 108.1 . . ?
C76 C75 H75B 108.1 . . ?
C74 C75 H75B 108.1 . . ?
H75A C75 H75B 107.3 . . ?
C75 C76 C77 111.7(15) . . ?
C75 C76 H76A 109.3 . . ?
C77 C76 H76A 109.3 . . ?
C75 C76 H76B 109.3 . . ?
C77 C76 H76B 109.3 . . ?
H76A C76 H76B 107.9 . . ?
C78 C77 C76 112.7(17) . . ?
C78 C77 H77A 109.0 . . ?
C76 C77 H77A 109.0 . . ?
C78 C77 H77B 109.0 . . ?
C76 C77 H77B 109.0 . . ?
H77A C77 H77B 107.8 . . ?
C77 C78 C93 116.7(18) . . ?
C77 C78 H78A 108.1 . . ?
C93 C78 H78A 108.1 . . ?
C77 C78 H78B 108.1 . . ?
C93 C78 H78B 108.1 . . ?
H78A C78 H78B 107.3 . . ?
O80 C79 C49 110.9(9) . . ?
O80 C79 H79A 109.5 . . ?
C49 C79 H79A 109.5 . . ?
O80 C79 H79B 109.5 . . ?
C49 C79 H79B 109.5 . . ?
H79A C79 H79B 108.0 . . ?
C79 O80 C81 114.1(8) . . ?
O80 C81 C82 110.7(9) . . ?
O80 C81 H81A 109.5 . . ?
C82 C81 H81A 109.5 . . ?
O80 C81 H81B 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 108.1 . . ?
C83 C82 C87 117.4(11) . . ?
C83 C82 C81 121.5(10) . . ?
C87 C82 C81 121.0(12) . . ?
C82 C83 C84 121.9(11) . . ?
C82 C83 H83 119.0 . . ?
C84 C83 H83 119.0 . . ?
C85 C84 C83 119.8(13) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
O88 C85 C84 115.0(12) . . ?
O88 C85 C86 125.5(11) . . ?
C84 C85 C86 119.4(11) . . ?
C87 C86 C85 120.0(11) . . ?
C87 C86 H86 120.0 . . ?
C85 C86 H86 120.0 . . ?
C86 C87 C82 121.3(12) . . ?
C86 C87 H87 119.3 . . ?
C82 C87 H87 119.3 . . ?
C85 O88 C89 116.8(10) . . ?
O88 C89 C90 107.7(12) . . ?
O88 C89 H89A 110.2 . . ?
C90 C89 H89A 110.2 . . ?
O88 C89 H89B 110.2 . . ?
C90 C89 H89B 110.2 . . ?
H89A C89 H89B 108.5 . . ?
C89 C90 C91 112.3(14) . . ?
C89 C90 H90A 109.1 . . ?
C91 C90 H90A 109.1 . . ?
C89 C90 H90B 109.1 . . ?
C91 C90 H90B 109.1 . . ?
H90A C90 H90B 107.9 . . ?
C92 C91 C90 114.1(16) . . ?
C92 C91 H91A 108.7 . . ?
C90 C91 H91A 108.7 . . ?
C92 C91 H91B 108.7 . . ?
C90 C91 H91B 108.7 . . ?
H91A C91 H91B 107.6 . . ?
C91 C92 C93 114.3(17) . . ?
C91 C92 H92A 108.7 . . ?
C93 C92 H92A 108.7 . . ?
C91 C92 H92B 108.7 . . ?
C93 C92 H92B 108.7 . . ?
H92A C92 H92B 107.6 . . ?
C92 C93 C78 111.8(17) . . ?
C92 C93 H93A 109.3 . . ?
C78 C93 H93A 109.3 . . ?
C92 C93 H93B 109.3 . . ?
C78 C93 H93B 109.3 . . ?
H93A C93 H93B 107.9 . . ?

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
C7 N2 C3 C4 -2.5(15) . . . . ?
Pd1 N2 C3 C4 -177.4(7) . . . . ?
C7 N2 C3 C11 -178.1(9) . . . . ?
Pd1 N2 C3 C11 7.0(11) . . . . ?
N2 C3 C4 C5 3.3(16) . . . . ?
C11 C3 C4 C5 178.3(10) . . . . ?
C3 C4 C5 C6 -2.2(16) . . . . ?
C3 C4 C5 C8 177.7(10) . . . . ?
C4 C5 C6 C7 0.3(16) . . . . ?
C8 C5 C6 C7 -179.6(10) . . . . ?
C3 N2 C7 C6 0.6(15) . . . . ?
Pd1 N2 C7 C6 175.4(7) . . . . ?
C3 N2 C7 C28 -177.2(9) . . . . ?
Pd1 N2 C7 C28 -2.4(12) . . . . ?
C5 C6 C7 N2 0.5(15) . . . . ?
C5 C6 C7 C28 178.0(10) . . . . ?
C4 C5 C8 O9 23.8(16) . . . . ?
C6 C5 C8 O9 -156.3(10) . . . . ?
C13 N10 C11 O12 -8.4(16) . . . . ?
Pd1 N10 C11 O12 177.9(9) . . . . ?
C13 N10 C11 C3 172.7(9) . . . . ?
Pd1 N10 C11 C3 -1.0(11) . . . . ?
N2 C3 C11 O12 177.4(9) . . . . ?
C4 C3 C11 O12 2.2(17) . . . . ?
N2 C3 C11 N10 -3.6(13) . . . . ?
C4 C3 C11 N10 -178.9(10) . . . . ?
C11 N10 C13 C14 126.0(10) . . . . ?
Pd1 N10 C13 C14 -61.4(12) . . . . ?
N10 C13 C14 C15 -45.4(13) . . . . ?
N10 C13 C14 C19 136.8(10) . . . . ?
C19 C14 C15 C16 -1.0(15) . . . . ?
C13 C14 C15 C16 -178.9(9) . . . . ?
C14 C15 C16 C17 0.7(16) . . . . ?
C15 C16 C17 C18 1.2(16) . . . . ?
C15 C16 C17 O20 178.5(10) . . . . ?
C16 C17 C18 C19 -2.7(17) . . . . ?
O20 C17 C18 C19 179.8(10) . . . . ?
C15 C14 C19 C18 -0.6(15) . . . . ?
C13 C14 C19 C18 177.4(9) . . . . ?
C17 C18 C19 C14 2.5(16) . . . . ?
C18 C17 O20 C21 -179.0(11) . . . . ?
C16 C17 O20 C21 3.7(17) . . . . ?
C17 O20 C21 C22 -175.4(10) . . . . ?
O20 C21 C22 C23 -59.5(15) . . . . ?
C21 C22 C23 C24 -173.0(12) . . . . ?
C22 C23 C24 C25 -177.2(13) . . . . ?
C23 C24 C25 C26 142.8(19) . . . . ?
C30 N27 C28 O29 1.1(17) . . . . ?
Pd1 N27 C28 O29 176.9(9) . . . . ?
C30 N27 C28 C7 -177.4(8) . . . . ?
Pd1 N27 C28 C7 -1.6(12) . . . . ?
N2 C7 C28 O29 -176.1(10) . . . . ?
C6 C7 C28 O29 6.3(18) . . . . ?
N2 C7 C28 N27 2.5(13) . . . . ?
C6 C7 C28 N27 -175.1(10) . . . . ?
C28 N27 C30 C31 -88.4(12) . . . . ?
Pd1 N27 C30 C31 96.3(9) . . . . ?
N27 C30 C31 C36 36.7(15) . . . . ?
N27 C30 C31 C32 -146.4(10) . . . . ?
C36 C31 C32 C33 2.0(17) . . . . ?
C30 C31 C32 C33 -175.1(11) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C32 C33 C34 O37 177.6(12) . . . . ?
C32 C33 C34 C35 -1(2) . . . . ?
C33 C34 C35 C36 2.1(18) . . . . ?
O37 C34 C35 C36 -176.3(11) . . . . ?
C32 C31 C36 C35 -0.7(17) . . . . ?
C30 C31 C36 C35 176.3(10) . . . . ?
C34 C35 C36 C31 -1.3(17) . . . . ?
C33 C34 O37 C38 157.9(12) . . . . ?
C35 C34 O37 C38 -23.8(18) . . . . ?
C34 O37 C38 C39 -176.6(11) . . . . ?
O37 C38 C39 C40 157.9(11) . . . . ?
C38 C39 C40 C41 63.9(16) . . . . ?
C39 C40 C41 C42 176.7(11) . . . . ?
C40 C41 C42 C43 4(2) . . . . ?
C49 N44 C45 C46 -3.4(13) . . . . ?
Pd1 N44 C45 C46 171.8(7) . . . . ?
C49 N44 C45 C64 179.0(8) . . . . ?
Pd1 N44 C45 C64 -5.8(11) . . . . ?
N44 C45 C46 C47 -1.3(15) . . . . ?
C64 C45 C46 C47 176.3(9) . . . . ?
C45 C46 C47 O50 -176.4(9) . . . . ?
C45 C46 C47 C48 4.1(15) . . . . ?
O50 C47 C48 C49 178.2(9) . . . . ?
C46 C47 C48 C49 -2.3(15) . . . . ?
C45 N44 C49 C48 5.3(13) . . . . ?
Pd1 N44 C49 C48 -169.8(7) . . . . ?
C45 N44 C49 C79 -176.8(8) . . . . ?
Pd1 N44 C49 C79 8.0(12) . . . . ?
C47 C48 C49 N44 -2.5(15) . . . . ?
C47 C48 C49 C79 179.8(9) . . . . ?
C48 C47 O50 C51 -13.7(15) . . . . ?
C46 C47 O50 C51 166.9(9) . . . . ?
C47 O50 C51 C52 174.3(9) . . . . ?
C53 Si54 C55 C56 56.9(12) . . . . ?
C61 Si54 C55 C56 -59.3(12) . . . . ?
C58 Si54 C55 C56 171.4(10) . . . . ?
C53 Si54 C55 C57 -176.8(11) . . . . ?
C61 Si54 C55 C57 67.0(13) . . . . ?
C58 Si54 C55 C57 -62.3(13) . . . . ?
C53 Si54 C58 C60 -76.9(11) . . . . ?
C55 Si54 C58 C60 168.5(10) . . . . ?
C61 Si54 C58 C60 40.4(12) . . . . ?
C53 Si54 C58 C59 47.5(11) . . . . ?
C55 Si54 C58 C59 -67.1(11) . . . . ?
C61 Si54 C58 C59 164.8(9) . . . . ?
C53 Si54 C61 C63 38.2(12) . . . . ?
C55 Si54 C61 C63 154.4(10) . . . . ?
C58 Si54 C61 C63 -79.0(11) . . . . ?
C53 Si54 C61 C62 166.1(10) . . . . ?
C55 Si54 C61 C62 -77.7(12) . . . . ?
C58 Si54 C61 C62 49.0(12) . . . . ?
N44 C45 C64 O65 166.4(8) . . . . ?
C46 C45 C64 O65 -11.2(12) . . . . ?
C45 C64 O65 C66 -165.9(8) . . . . ?
C64 O65 C66 C67 69.5(12) . . . . ?
O65 C66 C67 C72 -97.2(13) . . . . ?
O65 C66 C67 C68 78.6(13) . . . . ?
C72 C67 C68 C69 -0.4(16) . . . . ?
C66 C67 C68 C69 -176.3(10) . . . . ?
C67 C68 C69 C70 0.8(17) . . . . ?
C68 C69 C70 O73 179.4(10) . . . . ?
C68 C69 C70 C71 -1.5(18) . . . . ?
C69 C70 C71 C72 1.7(18) . . . . ?
O73 C70 C71 C72 -179.1(10) . . . . ?
C68 C67 C72 C71 0.6(16) . . . . ?
C66 C67 C72 C71 176.5(10) . . . . ?
C70 C71 C72 C67 -1.3(17) . . . . ?
C69 C70 O73 C74 -11.2(17) . . . . ?
C71 C70 O73 C74 169.6(11) . . . . ?
C70 O73 C74 C75 -79.0(14) . . . . ?
O73 C74 C75 C76 -60.8(15) . . . . ?
C74 C75 C76 C77 -179.7(12) . . . . ?
C75 C76 C77 C78 -171.0(14) . . . . ?
C76 C77 C78 C93 -177.5(14) . . . . ?
N44 C49 C79 O80 167.3(8) . . . . ?
C48 C49 C79 O80 -14.8(14) . . . . ?
C49 C79 O80 C81 -178.0(9) . . . . ?
C79 O80 C81 C82 -70.6(12) . . . . ?
O80 C81 C82 C83 -81.6(13) . . . . ?
O80 C81 C82 C87 95.0(12) . . . . ?
C87 C82 C83 C84 -3.9(16) . . . . ?
C81 C82 C83 C84 172.7(10) . . . . ?
C82 C83 C84 C85 2.1(18) . . . . ?
C83 C84 C85 O88 -177.9(10) . . . . ?
C83 C84 C85 C86 0.0(18) . . . . ?
O88 C85 C86 C87 177.5(11) . . . . ?
C84 C85 C86 C87 -0.2(17) . . . . ?
C85 C86 C87 C82 -1.7(17) . . . . ?
C83 C82 C87 C86 3.7(16) . . . . ?
C81 C82 C87 C86 -172.9(10) . . . . ?
C84 C85 O88 C89 -173.3(11) . . . . ?
C86 C85 O88 C89 8.9(18) . . . . ?
C85 O88 C89 C90 -163.1(12) . . . . ?
O88 C89 C90 C91 60.9(18) . . . . ?
C89 C90 C91 C92 62.4(19) . . . . ?
C90 C91 C92 C93 -175.7(13) . . . . ?
C91 C92 C93 C78 -173.0(13) . . . . ?
C77 C78 C93 C92 -168.3(16) . . . . ?

_refine_diff_density_max         2.442
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.104


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
####################################################################### 
# 
# 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_bnacat3
_database_code_depnum_ccdc_archive 'CCDC 1431728'
_audit_update_record             
;
2015-10-16 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_REFNR01_bnacat3             
;
PROBLEM: Ratio of reflections to parameters is < 6 for a
RESPONSE: All tested crystals diffracted very poorly, a structure 
could finally be solved from a 1.42\%A dataset. This was enough for 
structure confirmation, but given the large amount of restraints used 
only global features such as connectivity should be considered.
;
_vrf_THETM01_bnacat3             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: see above
;
_vrf_PLAT027_bnacat3             
;
PROBLEM: _diffrn_reflns_theta_full (too) Low ............      13.89 Degree
RESPONSE: see above
;
_vrf_PLAT088_bnacat3             
;
PROBLEM: Poor Data / Parameter Ratio ....................       3.30 Note  
RESPONSE: see above
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C75 H96 N4 O10 Pd Si'
_chemical_formula_sum            'C75 H96 N4 O10 Pd Si'
_chemical_formula_weight         1348.04

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.473(13)
_cell_length_b                   12.0530(16)
_cell_length_c                   35.420(12)
_cell_angle_alpha                90
_cell_angle_beta                 114.26(4)
_cell_angle_gamma                90
_cell_volume                     15363(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    960
_cell_measurement_theta_min      2.8302
_cell_measurement_theta_max      13.8800

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             5712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.312
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.77881
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '82 images, ΔΦ 2.0° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7909
_diffrn_reflns_av_unetI/netI     0.1083
_diffrn_reflns_av_R_equivalents  0.1195
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.764
_diffrn_reflns_theta_max         14.411
_diffrn_reflns_theta_full        13.890
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             2470
_reflns_number_gt                1537
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;





_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+600.0000P] 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         2470
_refine_ls_number_parameters     748
_refine_ls_number_restraints     851
_refine_ls_R_factor_all          0.1694
_refine_ls_R_factor_gt           0.1127
_refine_ls_wR_factor_ref         0.2565
_refine_ls_wR_factor_gt          0.2238
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      0.924
_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_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 0.11167(10) 0.3869(2) 0.09944(11) 0.1558(19) Uani 1 1 d . U . . .
N2 N 0.0787(5) 0.2732(15) 0.0953(10) 0.179(14) Uani 1 1 d G U . . .
C3 C 0.0722(7) 0.238(2) 0.1290(7) 0.143(12) Uani 1 1 d DG U . . .
C4 C 0.0484(8) 0.149(2) 0.1248(8) 0.182(17) Uani 1 1 d G U . . .
H4 H 0.0439 0.1246 0.1478 0.219 Uiso 1 1 calc R U . . .
C5 C 0.0311(6) 0.0957(15) 0.0868(11) 0.149(15) Uani 1 1 d G U . . .
C6 C 0.0376(7) 0.131(2) 0.0530(7) 0.148(13) Uani 1 1 d G U . . .
H6 H 0.0258 0.0950 0.0271 0.178 Uiso 1 1 calc R U . . .
C7 C 0.0614(7) 0.220(2) 0.0573(7) 0.129(12) Uani 1 1 d DG U . . .
C8 C 0.0056(10) 0.000(3) 0.0801(13) 0.159(16) Uani 1 1 d . U . . .
H8A H 0.0143 -0.0402 0.1069 0.190 Uiso 1 1 calc R U . . .
H8B H -0.0190 0.0314 0.0754 0.190 Uiso 1 1 calc R U . . .
O9 O -0.0004(10) -0.075(2) 0.0519(10) 0.257(18) Uani 1 1 d . U . . .
H9 H 0.0196 -0.1073 0.0558 0.385 Uiso 1 1 calc R U . . .
N10 N 0.1179(11) 0.391(3) 0.1586(10) 0.212(15) Uani 1 1 d D U . . .
C11 C 0.0936(9) 0.314(3) 0.1649(12) 0.175(17) Uani 1 1 d D U . . .
O12 O 0.0893(9) 0.310(2) 0.1974(9) 0.211(13) Uani 1 1 d D U . . .
C13 C 0.1373(10) 0.470(3) 0.1946(12) 0.157(12) Uani 1 1 d . U . . .
H13A H 0.1226 0.4752 0.2114 0.188 Uiso 1 1 calc R U . . .
H13B H 0.1381 0.5449 0.1834 0.188 Uiso 1 1 calc R U . . .
C14 C 0.1776(6) 0.434(3) 0.2231(8) 0.122(13) Uani 1 1 d G U . . .
C15 C 0.1860(7) 0.328(2) 0.2403(9) 0.176(16) Uani 1 1 d G U . . .
H15 H 0.1666 0.2785 0.2380 0.211 Uiso 1 1 calc R U . . .
C16 C 0.2229(9) 0.2954(16) 0.2609(8) 0.177(16) Uani 1 1 d G U . . .
H16 H 0.2286 0.2233 0.2727 0.212 Uiso 1 1 calc R U . . .
C17 C 0.2513(6) 0.368(3) 0.2643(9) 0.20(2) Uani 1 1 d DG U . . .
C18 C 0.2429(7) 0.473(2) 0.2471(9) 0.144(14) Uani 1 1 d G U . . .
H18 H 0.2624 0.5232 0.2494 0.173 Uiso 1 1 calc R U . . .
C19 C 0.2061(9) 0.5063(16) 0.2265(8) 0.155(15) Uani 1 1 d G U . . .
H19 H 0.2004 0.5783 0.2147 0.186 Uiso 1 1 calc R U . . .
O20 O 0.2867(7) 0.3272(19) 0.2875(10) 0.187(12) Uani 1 1 d D U . . .
C21 C 0.3168(7) 0.395(3) 0.2886(16) 0.22(2) Uani 1 1 d D U . . .
H21A H 0.3179 0.4631 0.3046 0.264 Uiso 1 1 calc R U . . .
H21B H 0.3124 0.4170 0.2601 0.264 Uiso 1 1 calc R U . . .
C22 C 0.3523(8) 0.336(3) 0.3076(15) 0.23(2) Uani 1 1 d D U . . .
H22A H 0.3511 0.2702 0.2903 0.277 Uiso 1 1 calc R U . . .
H22B H 0.3550 0.3083 0.3351 0.277 Uiso 1 1 calc R U . . .
C23 C 0.3866(8) 0.400(3) 0.3135(11) 0.25(2) Uani 1 1 d D U . . .
H23A H 0.4070 0.3467 0.3182 0.301 Uiso 1 1 calc R U . . .
H23B H 0.3937 0.4452 0.3390 0.301 Uiso 1 1 calc R U . . .
C24 C 0.3841(16) 0.476(4) 0.2788(14) 0.39(4) Uani 1 1 d D U . . .
H24A H 0.3668 0.5373 0.2772 0.471 Uiso 1 1 calc R U . . .
H24B H 0.4089 0.5094 0.2859 0.471 Uiso 1 1 calc R U . . .
C25 C 0.3714(17) 0.423(5) 0.2369(14) 0.31(3) Uani 1 1 d D U . . .
H25 H 0.3829 0.3564 0.2343 0.378 Uiso 1 1 calc R U . . .
N27 N 0.0881(9) 0.339(3) 0.0364(9) 0.160(12) Uani 1 1 d . U . . .
C28 C 0.0649(9) 0.253(3) 0.0188(11) 0.167(18) Uani 1 1 d D U . . .
O29 O 0.0522(8) 0.218(2) -0.0164(9) 0.174(11) Uani 1 1 d . U . . .
C30 C 0.0973(11) 0.402(3) 0.0059(13) 0.166(11) Uani 1 1 d . U . . .
H30A H 0.0857 0.4757 0.0031 0.199 Uiso 1 1 calc R U . . .
H30B H 0.0846 0.3639 -0.0211 0.199 Uiso 1 1 calc R U . . .
C31 C 0.1374(6) 0.420(3) 0.0121(9) 0.151(14) Uani 1 1 d G U . . .
C32 C 0.1597(10) 0.3261(19) 0.0212(8) 0.166(16) Uani 1 1 d G U . . .
H32 H 0.1491 0.2550 0.0205 0.199 Uiso 1 1 calc R U . . .
C33 C 0.1975(9) 0.336(2) 0.0311(9) 0.180(16) Uani 1 1 d G U . . .
H33 H 0.2127 0.2717 0.0373 0.216 Uiso 1 1 calc R U . . .
C34 C 0.2130(6) 0.440(3) 0.0321(9) 0.21(2) Uani 1 1 d DG U . . .
C35 C 0.1907(10) 0.534(2) 0.0230(9) 0.195(17) Uani 1 1 d G U . . .
H35 H 0.2013 0.6053 0.0237 0.235 Uiso 1 1 calc R U . . .
C36 C 0.1529(9) 0.524(2) 0.0131(9) 0.185(16) Uani 1 1 d G U . . .
H36 H 0.1377 0.5886 0.0069 0.222 Uiso 1 1 calc R U . . .
O37 O 0.2502(7) 0.463(2) 0.0427(12) 0.251(15) Uani 1 1 d D U . . .
C38 C 0.2745(9) 0.369(3) 0.0550(16) 0.32(3) Uani 1 1 d D U . . .
H38A H 0.2774 0.3382 0.0306 0.386 Uiso 1 1 calc R U . . .
H38B H 0.2638 0.3111 0.0664 0.386 Uiso 1 1 calc R U . . .
C39 C 0.3112(9) 0.403(5) 0.0866(12) 0.41(4) Uani 1 1 d D U . . .
H39A H 0.3230 0.4526 0.0732 0.491 Uiso 1 1 calc R U . . .
H39B H 0.3269 0.3360 0.0958 0.491 Uiso 1 1 calc R U . . .
C40 C 0.3116(12) 0.461(4) 0.1243(12) 0.26(2) Uani 1 1 d D U . . .
H40A H 0.3216 0.5372 0.1253 0.318 Uiso 1 1 calc R U . . .
H40B H 0.2857 0.4684 0.1216 0.318 Uiso 1 1 calc R U . . .
C41 C 0.3338(18) 0.404(3) 0.1635(13) 0.31(3) Uani 1 1 d D U . . .
H41A H 0.3571 0.3783 0.1621 0.369 Uiso 1 1 calc R U . . .
H41B H 0.3199 0.3377 0.1652 0.369 Uiso 1 1 calc R U . . .
C42 C 0.3442(19) 0.467(5) 0.2027(12) 0.35(4) Uani 1 1 d D U . . .
H42 H 0.3323 0.5351 0.2038 0.420 Uiso 1 1 calc R U . . .
N44 N 0.1533(5) 0.5061(18) 0.1102(7) 0.167(9) Uani 1 1 d DG U . . .
C45 C 0.1524(7) 0.6206(19) 0.1052(8) 0.164(14) Uani 1 1 d DG U . . .
C46 C 0.1852(9) 0.6792(14) 0.1150(9) 0.169(16) Uani 1 1 d G U . . .
H46 H 0.1846 0.7575 0.1116 0.203 Uiso 1 1 calc R U . . .
C47 C 0.2190(7) 0.623(2) 0.1299(9) 0.135(14) Uani 1 1 d G U . . .
C48 C 0.2199(5) 0.509(2) 0.1349(8) 0.142(13) Uani 1 1 d DG U . . .
H48 H 0.2430 0.4707 0.1450 0.171 Uiso 1 1 calc R U . . .
C49 C 0.1871(6) 0.4502(14) 0.1250(8) 0.155(14) Uani 1 1 d DG U . . .
O50 O 0.2486(7) 0.688(2) 0.1373(10) 0.171(11) Uani 1 1 d D U . . .
C51 C 0.2491(12) 0.804(3) 0.1271(13) 0.160(15) Uani 1 1 d D U . . .
H51A H 0.2398 0.8493 0.1442 0.192 Uiso 1 1 calc R U . . .
H51B H 0.2322 0.8160 0.0976 0.192 Uiso 1 1 calc R U . . .
C52 C 0.2864(12) 0.841(4) 0.1341(15) 0.185(18) Uani 1 1 d D U . . .
C53 C 0.3184(13) 0.865(4) 0.1446(17) 0.216(19) Uani 1 1 d D U . . .
Si54 Si 0.3614(5) 0.9177(12) 0.1550(5) 0.206(7) Uani 1 1 d . U . . .
C55 C 0.3589(13) 0.987(5) 0.1043(16) 0.24(2) Uani 1 1 d D U . . .
H55 H 0.3489 0.9286 0.0827 0.293 Uiso 1 1 calc R U . . .
C56 C 0.3305(17) 1.080(4) 0.0895(16) 0.30(3) Uani 1 1 d D U . . .
H56A H 0.3064 1.0531 0.0874 0.457 Uiso 1 1 calc R U . . .
H56B H 0.3387 1.1421 0.1092 0.457 Uiso 1 1 calc R U . . .
H56C H 0.3281 1.1060 0.0623 0.457 Uiso 1 1 calc R U . . .
C57 C 0.3993(14) 1.003(6) 0.1109(18) 0.41(4) Uani 1 1 d D U . . .
H57A H 0.4127 0.9326 0.1205 0.617 Uiso 1 1 calc R U . . .
H57B H 0.4002 1.0243 0.0847 0.617 Uiso 1 1 calc R U . . .
H57C H 0.4108 1.0604 0.1316 0.617 Uiso 1 1 calc R U . . .
C58 C 0.3978(18) 0.797(5) 0.1674(16) 0.29(2) Uani 1 1 d D U . . .
H58 H 0.4235 0.8274 0.1761 0.345 Uiso 1 1 calc R U . . .
C59 C 0.3953(15) 0.724(4) 0.2015(15) 0.28(3) Uani 1 1 d D U . . .
H59A H 0.4032 0.7668 0.2272 0.420 Uiso 1 1 calc R U . . .
H59B H 0.3696 0.6994 0.1932 0.420 Uiso 1 1 calc R U . . .
H59C H 0.4115 0.6594 0.2058 0.420 Uiso 1 1 calc R U . . .
C60 C 0.3856(17) 0.734(5) 0.1266(17) 0.34(3) Uani 1 1 d D U . . .
H60A H 0.3875 0.7822 0.1053 0.510 Uiso 1 1 calc R U . . .
H60B H 0.4018 0.6689 0.1304 0.510 Uiso 1 1 calc R U . . .
H60C H 0.3598 0.7089 0.1178 0.510 Uiso 1 1 calc R U . . .
C61 C 0.3788(13) 1.008(4) 0.2047(18) 0.24(2) Uani 1 1 d D U . . .
H61 H 0.3830 0.9566 0.2284 0.283 Uiso 1 1 calc R U . . .
C62 C 0.4137(13) 1.076(3) 0.2162(13) 0.24(2) Uani 1 1 d D U . . .
H62A H 0.4342 1.0269 0.2180 0.367 Uiso 1 1 calc R U . . .
H62B H 0.4098 1.1323 0.1950 0.367 Uiso 1 1 calc R U . . .
H62C H 0.4198 1.1114 0.2430 0.367 Uiso 1 1 calc R U . . .
C63 C 0.3483(13) 1.087(3) 0.2024(14) 0.231(19) Uani 1 1 d D U . . .
H63A H 0.3250 1.0464 0.1950 0.346 Uiso 1 1 calc R U . . .
H63B H 0.3551 1.1231 0.2294 0.346 Uiso 1 1 calc R U . . .
H63C H 0.3451 1.1441 0.1814 0.346 Uiso 1 1 calc R U . . .
C64 C 0.1112(7) 0.647(2) 0.0861(12) 0.158(14) Uani 1 1 d D U . . .
H64A H 0.0976 0.5991 0.0619 0.189 Uiso 1 1 calc R U . . .
H64B H 0.1002 0.6386 0.1066 0.189 Uiso 1 1 calc R U . . .
O65 O 0.1107(8) 0.7641(18) 0.0736(9) 0.196(13) Uani 1 1 d D U . . .
C66 C 0.0717(11) 0.789(3) 0.0450(11) 0.23(2) Uani 1 1 d D U . . .
H66A H 0.0712 0.8695 0.0389 0.281 Uiso 1 1 calc R U . . .
H66B H 0.0569 0.7800 0.0616 0.281 Uiso 1 1 calc R U . . .
C67 C 0.0495(10) 0.734(2) 0.0040(9) 0.172(16) Uani 1 1 d DG U . . .
C68 C 0.0216(10) 0.658(3) -0.0004(10) 0.196(17) Uani 1 1 d G U . . .
H68 H 0.0142 0.6467 0.0217 0.235 Uiso 1 1 calc R U . . .
C69 C 0.0045(7) 0.599(2) -0.0371(12) 0.180(16) Uani 1 1 d G U . . .
H69 H -0.0146 0.5471 -0.0401 0.217 Uiso 1 1 calc R U . . .
C70 C 0.0153(10) 0.616(2) -0.0694(8) 0.193(18) Uani 1 1 d DG U . . .
C71 C 0.0432(11) 0.691(3) -0.0650(11) 0.24(2) Uani 1 1 d G U . . .
H71 H 0.0506 0.7026 -0.0870 0.285 Uiso 1 1 calc R U . . .
C72 C 0.0603(7) 0.750(2) -0.0283(14) 0.26(2) Uani 1 1 d G U . . .
H72 H 0.0794 0.8022 -0.0253 0.312 Uiso 1 1 calc R U . . .
O73 O -0.0005(11) 0.563(3) -0.1086(8) 0.268(18) Uani 1 1 d D U . . .
C74 C -0.0219(13) 0.467(3) -0.1118(11) 0.26(2) Uani 1 1 d D U . . .
H74A H -0.0439 0.4878 -0.1066 0.315 Uiso 1 1 calc R U . . .
H74B H -0.0071 0.4135 -0.0902 0.315 Uiso 1 1 calc R U . . .
C75 C -0.0345(12) 0.414(4) -0.1535(14) 0.42(4) Uani 1 1 d D U . . .
H75A H -0.0482 0.3451 -0.1535 0.498 Uiso 1 1 calc R U . . .
H75B H -0.0520 0.4645 -0.1745 0.498 Uiso 1 1 calc R U . . .
C76 C -0.0037(15) 0.386(4) -0.1660(16) 0.42(4) Uani 1 1 d D U . . .
H76A H 0.0200 0.4107 -0.1439 0.504 Uiso 1 1 calc R U . . .
H76B H -0.0075 0.4281 -0.1914 0.504 Uiso 1 1 calc R U . . .
C77 C -0.0004(14) 0.264(4) -0.1742(16) 0.43(4) Uani 1 1 d D U . . .
H77A H -0.0251 0.2286 -0.1834 0.520 Uiso 1 1 calc R U . . .
H77B H 0.0081 0.2566 -0.1968 0.520 Uiso 1 1 calc R U . . .
C78 C 0.0263(18) 0.208(5) -0.137(2) 0.52(5) Uani 1 1 d D U . . .
H78A H 0.0139 0.1412 -0.1318 0.625 Uiso 1 1 calc R U . . .
H78B H 0.0315 0.2580 -0.1127 0.625 Uiso 1 1 calc R U . . .
C79 C 0.1881(9) 0.326(2) 0.1328(16) 0.23(2) Uani 1 1 d D U . . .
H79A H 0.1766 0.3079 0.1522 0.276 Uiso 1 1 calc R U . . .
H79B H 0.1748 0.2850 0.1066 0.276 Uiso 1 1 calc R U . . .
O80 O 0.2288(8) 0.2961(18) 0.1516(8) 0.163(10) Uani 1 1 d D U . . .
C81 C 0.2343(10) 0.174(2) 0.1594(10) 0.192(15) Uani 1 1 d D U . . .
H81A H 0.2291 0.1559 0.1838 0.231 Uiso 1 1 calc R U . . .
H81B H 0.2607 0.1568 0.1668 0.231 Uiso 1 1 calc R U . . .
C82 C 0.2106(13) 0.099(2) 0.1238(8) 0.22(2) Uani 1 1 d DG U . . .
C83 C 0.2333(8) 0.085(3) 0.1028(14) 0.24(2) Uani 1 1 d G U . . .
H83 H 0.2578 0.1149 0.1142 0.292 Uiso 1 1 calc R U . . .
C84 C 0.2203(12) 0.029(3) 0.0653(13) 0.29(2) Uani 1 1 d G U . . .
H84 H 0.2359 0.0199 0.0510 0.346 Uiso 1 1 calc R U . . .
C85 C 0.1845(13) -0.014(3) 0.0487(9) 0.31(3) Uani 1 1 d DG U . . .
C86 C 0.1617(8) -0.001(3) 0.0697(14) 0.29(2) Uani 1 1 d G U . . .
H86 H 0.1372 -0.0305 0.0583 0.348 Uiso 1 1 calc R U . . .
C87 C 0.1747(11) 0.055(3) 0.1072(13) 0.240(19) Uani 1 1 d G U . . .
H87 H 0.1592 0.0645 0.1215 0.288 Uiso 1 1 calc R U . . .
O88 O 0.1736(11) -0.062(5) 0.0090(12) 0.50(3) Uani 1 1 d D U . . .
C89 C 0.1340(12) -0.076(4) -0.0126(12) 0.43(4) Uani 1 1 d D U . . .
H89A H 0.1211 -0.0304 0.0006 0.519 Uiso 1 1 calc R U . . .
H89B H 0.1274 -0.1549 -0.0113 0.519 Uiso 1 1 calc R U . . .
C90 C 0.1225(16) -0.042(5) -0.0564(12) 0.45(5) Uani 1 1 d D U . . .
H90A H 0.1064 -0.1014 -0.0741 0.541 Uiso 1 1 calc R U . . .
H90B H 0.1450 -0.0393 -0.0620 0.541 Uiso 1 1 calc R U . . .
C91 C 0.1024(19) 0.066(4) -0.0702(14) 0.38(3) Uani 1 1 d D U . . .
H91A H 0.0882 0.0816 -0.0534 0.453 Uiso 1 1 calc R U . . .
H91B H 0.1208 0.1258 -0.0653 0.453 Uiso 1 1 calc R U . . .
C92 C 0.0764(16) 0.065(4) -0.1148(17) 0.46(4) Uani 1 1 d D U . . .
H92A H 0.0889 0.0254 -0.1301 0.553 Uiso 1 1 calc R U . . .
H92B H 0.0545 0.0196 -0.1177 0.553 Uiso 1 1 calc R U . . .
C93 C 0.0625(15) 0.172(6) -0.136(2) 0.57(5) Uani 1 1 d D U . . .
H93A H 0.0599 0.1662 -0.1651 0.686 Uiso 1 1 calc R U . . .
H93B H 0.0813 0.2303 -0.1223 0.686 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 N2 1.854(18) . ?
Pd1 N10 2.01(3) . ?
Pd1 N44 2.096(19) . ?
Pd1 N27 2.12(3) . ?
N2 C3 1.3900 . ?
N2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 C11 1.52(2) . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 C8 1.49(4) . ?
C6 C7 1.3900 . ?
C6 H6 0.9500 . ?
C7 C28 1.48(2) . ?
C8 O9 1.30(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O9 H9 0.8400 . ?
N10 C11 1.42(4) . ?
N10 C13 1.52(4) . ?
C11 O12 1.23(4) . ?
C13 C14 1.56(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 O20 1.388(18) . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
O20 C21 1.43(2) . ?
C21 C22 1.47(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.50(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.50(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.50(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C42 1.35(2) . ?
C25 H25 0.9500 . ?
N27 C28 1.35(4) . ?
N27 C30 1.48(4) . ?
C28 O29 1.21(4) . ?
C30 C31 1.52(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 O37 1.385(19) . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O37 C38 1.43(2) . ?
C38 C39 1.48(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.50(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.47(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.48(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42 0.9500 . ?
N44 C45 1.3900 . ?
N44 C49 1.3900 . ?
C45 C46 1.3900 . ?
C45 C64 1.52(2) . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
C47 O50 1.34(3) . ?
C47 C48 1.3900 . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C79 1.52(2) . ?
O50 C51 1.45(2) . ?
C51 C52 1.46(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.199(12) . ?
C53 Si54 1.71(4) . ?
Si54 C61 1.94(5) . ?
Si54 C55 1.95(5) . ?
Si54 C58 1.96(6) . ?
C55 C56 1.52(2) . ?
C55 C57 1.53(2) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.53(2) . ?
C58 C60 1.53(2) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.51(2) . ?
C61 C63 1.51(2) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 O65 1.48(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O65 C66 1.48(2) . ?
C66 C67 1.51(2) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 C69 1.3900 . ?
C68 H68 0.9500 . ?
C69 C70 1.3900 . ?
C69 H69 0.9500 . ?
C70 C71 1.3900 . ?
C70 O73 1.419(19) . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
O73 C74 1.40(2) . ?
C74 C75 1.50(2) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.49(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.51(2) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.49(2) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C93 1.49(2) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 O80 1.51(2) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
O80 C81 1.50(2) . ?
C81 C82 1.53(2) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.3900 . ?
C82 C87 1.3900 . ?
C83 C84 1.3900 . ?
C83 H83 0.9500 . ?
C84 C85 1.3900 . ?
C84 H84 0.9500 . ?
C85 C86 1.3900 . ?
C85 O88 1.41(2) . ?
C86 C87 1.3900 . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
O88 C89 1.44(2) . ?
C89 C90 1.48(2) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.49(2) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.49(2) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.49(2) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 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
N2 Pd1 N10 83.2(15) . . ?
N2 Pd1 N44 173.4(10) . . ?
N10 Pd1 N44 92.5(12) . . ?
N2 Pd1 N27 73.9(14) . . ?
N10 Pd1 N27 156.9(14) . . ?
N44 Pd1 N27 110.6(12) . . ?
C3 N2 C7 120.0 . . ?
C3 N2 Pd1 122(2) . . ?
C7 N2 Pd1 118(2) . . ?
N2 C3 C4 120.0 . . ?
N2 C3 C11 107(3) . . ?
C4 C3 C11 133(3) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C8 123(3) . . ?
C6 C5 C8 117(3) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 N2 120.0 . . ?
C6 C7 C28 115(3) . . ?
N2 C7 C28 125(3) . . ?
O9 C8 C5 124(4) . . ?
O9 C8 H8A 106.3 . . ?
C5 C8 H8A 106.3 . . ?
O9 C8 H8B 106.3 . . ?
C5 C8 H8B 106.3 . . ?
H8A C8 H8B 106.4 . . ?
C8 O9 H9 109.5 . . ?
C11 N10 C13 115(3) . . ?
C11 N10 Pd1 111(3) . . ?
C13 N10 Pd1 134(2) . . ?
O12 C11 N10 122(3) . . ?
O12 C11 C3 121(4) . . ?
N10 C11 C3 116(4) . . ?
N10 C13 C14 113(3) . . ?
N10 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N10 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C19 120.0 . . ?
C15 C14 C13 123(3) . . ?
C19 C14 C13 117(3) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
O20 C17 C18 126(2) . . ?
O20 C17 C16 114(2) . . ?
C18 C17 C16 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C17 O20 C21 116(2) . . ?
O20 C21 C22 111(2) . . ?
O20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
O20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 117(2) . . ?
C21 C22 H22A 108.1 . . ?
C23 C22 H22A 108.1 . . ?
C21 C22 H22B 108.1 . . ?
C23 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C22 C23 C24 117(2) . . ?
C22 C23 H23A 108.1 . . ?
C24 C23 H23A 108.1 . . ?
C22 C23 H23B 108.1 . . ?
C24 C23 H23B 108.1 . . ?
H23A C23 H23B 107.3 . . ?
C25 C24 C23 116(3) . . ?
C25 C24 H24A 108.3 . . ?
C23 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
C23 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C42 C25 C24 123(3) . . ?
C42 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C28 N27 C30 112(3) . . ?
C28 N27 Pd1 128(3) . . ?
C30 N27 Pd1 120(3) . . ?
O29 C28 N27 131(3) . . ?
O29 C28 C7 134(5) . . ?
N27 C28 C7 95(3) . . ?
N27 C30 C31 121(4) . . ?
N27 C30 H30A 107.0 . . ?
C31 C30 H30A 107.0 . . ?
N27 C30 H30B 107.0 . . ?
C31 C30 H30B 107.0 . . ?
H30A C30 H30B 106.7 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C30 116(3) . . ?
C36 C31 C30 124(3) . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
O37 C34 C35 114(3) . . ?
O37 C34 C33 126(3) . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C34 O37 C38 116(2) . . ?
O37 C38 C39 110(2) . . ?
O37 C38 H38A 109.7 . . ?
C39 C38 H38A 109.7 . . ?
O37 C38 H38B 109.7 . . ?
C39 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C38 C39 C40 117(3) . . ?
C38 C39 H39A 108.1 . . ?
C40 C39 H39A 108.1 . . ?
C38 C39 H39B 108.1 . . ?
C40 C39 H39B 108.1 . . ?
H39A C39 H39B 107.3 . . ?
C41 C40 C39 114(3) . . ?
C41 C40 H40A 108.8 . . ?
C39 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C39 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 C42 118(3) . . ?
C40 C41 H41A 107.7 . . ?
C42 C41 H41A 107.7 . . ?
C40 C41 H41B 107.7 . . ?
C42 C41 H41B 107.7 . . ?
H41A C41 H41B 107.1 . . ?
C25 C42 C41 117(5) . . ?
C25 C42 H42 121.6 . . ?
C41 C42 H42 121.6 . . ?
C45 N44 C49 120.0 . . ?
C45 N44 Pd1 132.8(12) . . ?
C49 N44 Pd1 107.2(12) . . ?
C46 C45 N44 120.0 . . ?
C46 C45 C64 136(2) . . ?
N44 C45 C64 103(2) . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
O50 C47 C48 125(2) . . ?
O50 C47 C46 115(2) . . ?
C48 C47 C46 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 N44 120.0 . . ?
C48 C49 C79 120.1(5) . . ?
N44 C49 C79 119.8(5) . . ?
C47 O50 C51 128(3) . . ?
O50 C51 C52 111(4) . . ?
O50 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
O50 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C53 C52 C51 172(6) . . ?
C52 C53 Si54 171(5) . . ?
C53 Si54 C61 111(3) . . ?
C53 Si54 C55 107(2) . . ?
C61 Si54 C55 117(2) . . ?
C53 Si54 C58 110(2) . . ?
C61 Si54 C58 105(2) . . ?
C55 Si54 C58 106(2) . . ?
C56 C55 C57 123(6) . . ?
C56 C55 Si54 113(4) . . ?
C57 C55 Si54 105(4) . . ?
C56 C55 H55 104.9 . . ?
C57 C55 H55 104.9 . . ?
Si54 C55 H55 104.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C60 111(5) . . ?
C59 C58 Si54 109(4) . . ?
C60 C58 Si54 104(4) . . ?
C59 C58 H58 110.8 . . ?
C60 C58 H58 110.8 . . ?
Si54 C58 H58 110.8 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C63 107(4) . . ?
C62 C61 Si54 119(4) . . ?
C63 C61 Si54 109(4) . . ?
C62 C61 H61 106.9 . . ?
C63 C61 H61 106.9 . . ?
Si54 C61 H61 106.9 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O65 C64 C45 102(2) . . ?
O65 C64 H64A 111.3 . . ?
C45 C64 H64A 111.3 . . ?
O65 C64 H64B 111.3 . . ?
C45 C64 H64B 111.3 . . ?
H64A C64 H64B 109.2 . . ?
C64 O65 C66 106(3) . . ?
O65 C66 C67 127(4) . . ?
O65 C66 H66A 105.7 . . ?
C67 C66 H66A 105.7 . . ?
O65 C66 H66B 105.7 . . ?
C67 C66 H66B 105.7 . . ?
H66A C66 H66B 106.1 . . ?
C68 C67 C72 120.0 . . ?
C68 C67 C66 121(4) . . ?
C72 C67 C66 118(4) . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 O73 126(3) . . ?
C71 C70 O73 114(3) . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C67 120.0 . . ?
C71 C72 H72 120.0 . . ?
C67 C72 H72 120.0 . . ?
C74 O73 C70 117(2) . . ?
O73 C74 C75 112(2) . . ?
O73 C74 H74A 109.2 . . ?
C75 C74 H74A 109.2 . . ?
O73 C74 H74B 109.2 . . ?
C75 C74 H74B 109.2 . . ?
H74A C74 H74B 107.9 . . ?
C76 C75 C74 114(3) . . ?
C76 C75 H75A 108.7 . . ?
C74 C75 H75A 108.7 . . ?
C76 C75 H75B 108.7 . . ?
C74 C75 H75B 108.7 . . ?
H75A C75 H75B 107.6 . . ?
C75 C76 C77 115(3) . . ?
C75 C76 H76A 108.5 . . ?
C77 C76 H76A 108.5 . . ?
C75 C76 H76B 108.5 . . ?
C77 C76 H76B 108.5 . . ?
H76A C76 H76B 107.5 . . ?
C78 C77 C76 111(3) . . ?
C78 C77 H77A 109.4 . . ?
C76 C77 H77A 109.4 . . ?
C78 C77 H77B 109.4 . . ?
C76 C77 H77B 109.4 . . ?
H77A C77 H77B 108.0 . . ?
C77 C78 C93 118(3) . . ?
C77 C78 H78A 107.9 . . ?
C93 C78 H78A 107.9 . . ?
C77 C78 H78B 107.9 . . ?
C93 C78 H78B 107.9 . . ?
H78A C78 H78B 107.2 . . ?
O80 C79 C49 105.0(18) . . ?
O80 C79 H79A 110.7 . . ?
C49 C79 H79A 110.7 . . ?
O80 C79 H79B 110.7 . . ?
C49 C79 H79B 110.7 . . ?
H79A C79 H79B 108.8 . . ?
C81 O80 C79 111(2) . . ?
O80 C81 C82 116(3) . . ?
O80 C81 H81A 108.3 . . ?
C82 C81 H81A 108.3 . . ?
O80 C81 H81B 108.3 . . ?
C82 C81 H81B 108.3 . . ?
H81A C81 H81B 107.4 . . ?
C83 C82 C87 120.0 . . ?
C83 C82 C81 101(4) . . ?
C87 C82 C81 138(4) . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 C86 120.0 . . ?
C84 C85 O88 114(4) . . ?
C86 C85 O88 125(4) . . ?
C87 C86 C85 120.0 . . ?
C87 C86 H86 120.0 . . ?
C85 C86 H86 120.0 . . ?
C86 C87 C82 120.0 . . ?
C86 C87 H87 120.0 . . ?
C82 C87 H87 120.0 . . ?
C85 O88 C89 113(2) . . ?
O88 C89 C90 109(2) . . ?
O88 C89 H89A 109.9 . . ?
C90 C89 H89A 109.9 . . ?
O88 C89 H89B 109.9 . . ?
C90 C89 H89B 109.9 . . ?
H89A C89 H89B 108.3 . . ?
C89 C90 C91 118(3) . . ?
C89 C90 H90A 107.7 . . ?
C91 C90 H90A 107.7 . . ?
C89 C90 H90B 107.7 . . ?
C91 C90 H90B 107.7 . . ?
H90A C90 H90B 107.1 . . ?
C92 C91 C90 112(3) . . ?
C92 C91 H91A 109.1 . . ?
C90 C91 H91A 109.1 . . ?
C92 C91 H91B 109.1 . . ?
C90 C91 H91B 109.1 . . ?
H91A C91 H91B 107.8 . . ?
C93 C92 C91 119(3) . . ?
C93 C92 H92A 107.6 . . ?
C91 C92 H92A 107.6 . . ?
C93 C92 H92B 107.6 . . ?
C91 C92 H92B 107.6 . . ?
H92A C92 H92B 107.1 . . ?
C92 C93 C78 114(3) . . ?
C92 C93 H93A 108.7 . . ?
C78 C93 H93A 108.7 . . ?
C92 C93 H93B 108.7 . . ?
C78 C93 H93B 108.7 . . ?
H93A C93 H93B 107.6 . . ?

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
N10 Pd1 N2 C3 -1.0(16) . . . . ?
N27 Pd1 N2 C3 -177.6(16) . . . . ?
N10 Pd1 N2 C7 -178.3(16) . . . . ?
N27 Pd1 N2 C7 5.1(14) . . . . ?
C7 N2 C3 C4 0.0 . . . . ?
Pd1 N2 C3 C4 -177.3(13) . . . . ?
C7 N2 C3 C11 -177.9(19) . . . . ?
Pd1 N2 C3 C11 4.8(18) . . . . ?
N2 C3 C4 C5 0.0 . . . . ?
C11 C3 C4 C5 177(2) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C8 179.5(19) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C8 C5 C6 C7 -179.6(18) . . . . ?
C5 C6 C7 N2 0.0 . . . . ?
C5 C6 C7 C28 -177.6(19) . . . . ?
C3 N2 C7 C6 0.0 . . . . ?
Pd1 N2 C7 C6 177.4(12) . . . . ?
C3 N2 C7 C28 177(2) . . . . ?
Pd1 N2 C7 C28 -5(2) . . . . ?
C4 C5 C8 O9 -154(4) . . . . ?
C6 C5 C8 O9 25(4) . . . . ?
C13 N10 C11 O12 -2(4) . . . . ?
Pd1 N10 C11 O12 -172(3) . . . . ?
C13 N10 C11 C3 177(3) . . . . ?
Pd1 N10 C11 C3 7(3) . . . . ?
N2 C3 C11 O12 171(2) . . . . ?
C4 C3 C11 O12 -6(3) . . . . ?
N2 C3 C11 N10 -8(2) . . . . ?
C4 C3 C11 N10 175(2) . . . . ?
C11 N10 C13 C14 99(4) . . . . ?
Pd1 N10 C13 C14 -95(4) . . . . ?
N10 C13 C14 C15 -53(4) . . . . ?
N10 C13 C14 C19 119(3) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 C16 172(3) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 O20 177(3) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
O20 C17 C18 C19 -176(4) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C13 C14 C19 C18 -172(3) . . . . ?
C18 C17 O20 C21 -9(6) . . . . ?
C16 C17 O20 C21 175(4) . . . . ?
C17 O20 C21 C22 -170(4) . . . . ?
O20 C21 C22 C23 -176(4) . . . . ?
C21 C22 C23 C24 -41(7) . . . . ?
C22 C23 C24 C25 -54(7) . . . . ?
C23 C24 C25 C42 131(7) . . . . ?
C30 N27 C28 O29 3(3) . . . . ?
Pd1 N27 C28 O29 -176(2) . . . . ?
C30 N27 C28 C7 -177(3) . . . . ?
Pd1 N27 C28 C7 4(2) . . . . ?
C6 C7 C28 O29 -2.1(17) . . . . ?
N2 C7 C28 O29 -179.5(19) . . . . ?
C6 C7 C28 N27 177.9(16) . . . . ?
N2 C7 C28 N27 0.5(19) . . . . ?
C28 N27 C30 C31 -125(3) . . . . ?
Pd1 N27 C30 C31 54(5) . . . . ?
N27 C30 C31 C32 50(4) . . . . ?
N27 C30 C31 C36 -123(3) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C30 C31 C32 C33 -174(3) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 O37 178(4) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
O37 C34 C35 C36 -178(3) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C30 C31 C36 C35 174(3) . . . . ?
C35 C34 O37 C38 176(4) . . . . ?
C33 C34 O37 C38 -2(6) . . . . ?
C34 O37 C38 C39 -147(4) . . . . ?
O37 C38 C39 C40 54(7) . . . . ?
C38 C39 C40 C41 121(6) . . . . ?
C39 C40 C41 C42 164(6) . . . . ?
C24 C25 C42 C41 -178(6) . . . . ?
C40 C41 C42 C25 -165(6) . . . . ?
C49 N44 C45 C46 0.0 . . . . ?
Pd1 N44 C45 C46 -180(2) . . . . ?
C49 N44 C45 C64 176(3) . . . . ?
Pd1 N44 C45 C64 -3(3) . . . . ?
N44 C45 C46 C47 0.0 . . . . ?
C64 C45 C46 C47 -175(4) . . . . ?
C45 C46 C47 O50 178(3) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
O50 C47 C48 C49 -178(3) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 N44 0.0 . . . . ?
C47 C48 C49 C79 -176(3) . . . . ?
C45 N44 C49 C48 0.0 . . . . ?
Pd1 N44 C49 C48 179.8(16) . . . . ?
C45 N44 C49 C79 176(3) . . . . ?
Pd1 N44 C49 C79 -4(3) . . . . ?
C48 C47 O50 C51 170(3) . . . . ?
C46 C47 O50 C51 -8(5) . . . . ?
C47 O50 C51 C52 -171(4) . . . . ?
C46 C45 C64 O65 6(5) . . . . ?
N44 C45 C64 O65 -169(2) . . . . ?
C45 C64 O65 C66 165(3) . . . . ?
C64 O65 C66 C67 -61(6) . . . . ?
O65 C66 C67 C68 106(5) . . . . ?
O65 C66 C67 C72 -67(5) . . . . ?
C72 C67 C68 C69 0.0 . . . . ?
C66 C67 C68 C69 -173(3) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C68 C69 C70 O73 -178(4) . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
O73 C70 C71 C72 179(4) . . . . ?
C70 C71 C72 C67 0.0 . . . . ?
C68 C67 C72 C71 0.0 . . . . ?
C66 C67 C72 C71 173(3) . . . . ?
C69 C70 O73 C74 -17(7) . . . . ?
C71 C70 O73 C74 165(4) . . . . ?
C70 O73 C74 C75 -175(4) . . . . ?
O73 C74 C75 C76 55(6) . . . . ?
C74 C75 C76 C77 120(5) . . . . ?
C75 C76 C77 C78 -93(5) . . . . ?
C76 C77 C78 C93 -109(6) . . . . ?
C48 C49 C79 O80 1(5) . . . . ?
N44 C49 C79 O80 -176(2) . . . . ?
C49 C79 O80 C81 -178(3) . . . . ?
C79 O80 C81 C82 48(5) . . . . ?
O80 C81 C82 C83 90(3) . . . . ?
O80 C81 C82 C87 -82(5) . . . . ?
C87 C82 C83 C84 0.0 . . . . ?
C81 C82 C83 C84 -174(3) . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C83 C84 C85 O88 175(4) . . . . ?
C84 C85 C86 C87 0.0 . . . . ?
O88 C85 C86 C87 -175(5) . . . . ?
C85 C86 C87 C82 0.0 . . . . ?
C83 C82 C87 C86 0.0 . . . . ?
C81 C82 C87 C86 171(4) . . . . ?
C84 C85 O88 C89 -163(3) . . . . ?
C86 C85 O88 C89 12(7) . . . . ?
C85 O88 C89 C90 137(5) . . . . ?
O88 C89 C90 C91 -106(7) . . . . ?
C89 C90 C91 C92 -151(5) . . . . ?
C90 C91 C92 C93 -163(5) . . . . ?
C91 C92 C93 C78 -94(8) . . . . ?
C77 C78 C93 C92 -143(5) . . . . ?

_refine_diff_density_max         0.406
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.057



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
####################################################################### 
# 
# 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_all
_database_code_depnum_ccdc_archive 'CCDC 1431729'
_audit_update_record             
;
2015-10-16 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H75 N4 O10 Pd, 3(C3 H6 O)'
_chemical_formula_sum            'C75 H93 N4 O13 Pd'
_chemical_formula_weight         1364.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 '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 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.6790 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   37.2375(9)
_cell_length_b                   11.7434(2)
_cell_length_c                   32.5955(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.666(3)
_cell_angle_gamma                90
_cell_volume                     13959.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11957
_cell_measurement_theta_min      2.1046
_cell_measurement_theta_max      30.8768

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             5768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.476
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.82434
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
3 datasets measured on 2 crystals were scaled in xprep
_exptl_absorpt, and _cell_measurement details are given for 
dataset1

dataset 1 : 360 images, ΔΦ 1.0° on crystal 1
dataset 2 : 360 images, ΔΦ 1.0° on crystal 1
dataset 3 : 360 images, ΔΦ 1.0° on crystal 2
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.82103
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  'pilatus 2M'
_diffrn_measurement_method       '3x 360 images, ΔΦ 1.0° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93341
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.751
_diffrn_reflns_theta_max         29.525
_diffrn_reflns_theta_full        29.513
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             12338
_reflns_number_gt                10943
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SNBL Pilatus control'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;



_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1275P)²+47.0000P] 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         12338
_refine_ls_number_parameters     930
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.2022
_refine_ls_wR_factor_gt          0.1949
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.013
_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 0.13727(2) 0.63807(2) 0.26648(2) 0.04332(14) Uani 1 1 d . . . . .
N2 N 0.15516(9) 0.5134(3) 0.23797(10) 0.0439(7) Uani 1 1 d . . . . .
C3 C 0.13725(10) 0.4859(3) 0.19927(12) 0.0433(8) Uani 1 1 d . . . . .
C4 C 0.15045(11) 0.4005(3) 0.17761(13) 0.0445(9) Uani 1 1 d . . . . .
H4 H 0.1381 0.3817 0.1500 0.053 Uiso 1 1 calc R U . . .
C5 C 0.18224(12) 0.3411(3) 0.19648(13) 0.0455(9) Uani 1 1 d . . . . .
C6 C 0.19950(11) 0.3707(3) 0.23748(13) 0.0454(9) Uani 1 1 d . . . . .
H6 H 0.2207 0.3308 0.2512 0.054 Uiso 1 1 calc R U . . .
C7 C 0.18549(11) 0.4580(3) 0.25758(13) 0.0444(9) Uani 1 1 d . . . . .
C8 C 0.19789(12) 0.2504(3) 0.17281(13) 0.0495(9) Uani 1 1 d . . . . .
H8A H 0.1805 0.1859 0.1668 0.059 Uiso 1 1 calc R U . . .
H8B H 0.2018 0.2814 0.1458 0.059 Uiso 1 1 calc R U . . .
O9 O 0.23100(11) 0.2129(4) 0.19663(12) 0.0799(12) Uani 1 1 d . . . . .
H9 H 0.2316 0.1414 0.1964 0.120 Uiso 1 1 calc R U . . .
N10 N 0.09984(9) 0.6415(3) 0.21205(11) 0.0449(8) Uani 1 1 d . . . . .
C11 C 0.10415(11) 0.5606(3) 0.18380(13) 0.0451(9) Uani 1 1 d . . . . .
O12 O 0.08552(8) 0.5454(3) 0.14817(9) 0.0536(7) Uani 1 1 d . . . . .
C13 C 0.07234(11) 0.7302(3) 0.19788(14) 0.0491(10) Uani 1 1 d . . . . .
H13A H 0.0651 0.7266 0.1670 0.059 Uiso 1 1 calc R U . . .
H13B H 0.0838 0.8055 0.2053 0.059 Uiso 1 1 calc R U . . .
C14 C 0.03829(11) 0.7213(3) 0.21610(13) 0.0445(9) Uani 1 1 d . . . . .
C15 C 0.01368(12) 0.6315(3) 0.20466(15) 0.0503(10) Uani 1 1 d . . . . .
H15 H 0.0186 0.5757 0.1854 0.060 Uiso 1 1 calc R U . . .
C16 C -0.01770(12) 0.6225(4) 0.22086(15) 0.0544(11) Uani 1 1 d . . . . .
H16 H -0.0344 0.5617 0.2124 0.065 Uiso 1 1 calc R U . . .
C17 C -0.02497(12) 0.7032(4) 0.24988(14) 0.0508(10) Uani 1 1 d . . . . .
C18 C -0.00133(12) 0.7935(4) 0.26086(14) 0.0522(10) Uani 1 1 d . . . . .
H18 H -0.0063 0.8495 0.2800 0.063 Uiso 1 1 calc R U . . .
C19 C 0.02968(11) 0.8018(3) 0.24383(14) 0.0495(10) Uani 1 1 d . . . . .
H19 H 0.0457 0.8648 0.2513 0.059 Uiso 1 1 calc R U . . .
O20 O -0.05615(9) 0.6904(3) 0.26454(11) 0.0718(10) Uani 1 1 d D . . . .
C21A C -0.06140(19) 0.7417(5) 0.30158(19) 0.059(2) Uani 0.647(9) 1 d D . P A 1
H21A H -0.0679 0.8230 0.2964 0.071 Uiso 0.647(9) 1 calc R U P A 1
H21B H -0.0385 0.7374 0.3232 0.071 Uiso 0.647(9) 1 calc R U P A 1
C22A C -0.0919(2) 0.6806(5) 0.3166(3) 0.061(2) Uani 0.647(9) 1 d D . P A 1
H22A H -0.1153 0.6968 0.2968 0.073 Uiso 0.647(9) 1 calc R U P A 1
H22B H -0.0939 0.7117 0.3442 0.073 Uiso 0.647(9) 1 calc R U P A 1
C23A C -0.0869(2) 0.5530(5) 0.3204(3) 0.066(2) Uani 0.647(9) 1 d D U P A 1
H23A H -0.0879 0.5204 0.2922 0.079 Uiso 0.647(9) 1 calc R U P A 1
H23B H -0.1074 0.5202 0.3316 0.079 Uiso 0.647(9) 1 calc R U P A 1
C24A C -0.0510(3) 0.5189(11) 0.3486(5) 0.115(6) Uani 0.647(9) 1 d D U P A 1
H24A H -0.0490 0.4350 0.3473 0.138 Uiso 0.647(9) 1 calc R U P A 1
H24B H -0.0309 0.5509 0.3364 0.138 Uiso 0.647(9) 1 calc R U P A 1
C25A C -0.0439(5) 0.552(2) 0.3941(6) 0.248(18) Uani 0.647(9) 1 d D U P A 1
H25A H -0.0611 0.5341 0.4111 0.297 Uiso 0.647(9) 1 calc R U P A 1
C21B C -0.0791(4) 0.5960(9) 0.2678(6) 0.089(6) Uani 0.353(9) 1 d D . P A 2
H21C H -0.0641 0.5279 0.2773 0.107 Uiso 0.353(9) 1 calc R U P A 2
H21D H -0.0948 0.5790 0.2401 0.107 Uiso 0.353(9) 1 calc R U P A 2
C22B C -0.1027(4) 0.6252(16) 0.2988(5) 0.075(5) Uani 0.353(9) 1 d D . P A 2
H22C H -0.1214 0.5648 0.2975 0.090 Uiso 0.353(9) 1 calc R U P A 2
H22D H -0.1159 0.6969 0.2895 0.090 Uiso 0.353(9) 1 calc R U P A 2
C23B C -0.0838(5) 0.6396(15) 0.3440(5) 0.086(6) Uani 0.353(9) 1 d D U P A 2
H23C H -0.1005 0.6255 0.3635 0.103 Uiso 0.353(9) 1 calc R U P A 2
H23D H -0.0721 0.7153 0.3495 0.103 Uiso 0.353(9) 1 calc R U P A 2
C24B C -0.0560(8) 0.545(2) 0.3451(5) 0.104(8) Uani 0.353(9) 1 d D U P A 2
H24C H -0.0676 0.4717 0.3355 0.125 Uiso 0.353(9) 1 calc R U P A 2
H24D H -0.0371 0.5646 0.3287 0.125 Uiso 0.353(9) 1 calc R U P A 2
C25B C -0.0410(3) 0.5474(13) 0.3915(5) 0.055(4) Uani 0.353(9) 1 d D U P A 2
H25B H -0.0529 0.5010 0.4086 0.066 Uiso 0.353(9) 1 calc R U P A 2
N27 N 0.18368(10) 0.6003(3) 0.30926(12) 0.0523(9) Uani 1 1 d . . . . .
C28 C 0.20238(12) 0.5103(3) 0.29910(13) 0.0495(9) Uani 1 1 d . . . . .
O29 O 0.23172(8) 0.4712(3) 0.31987(9) 0.0584(8) Uani 1 1 d . . . . .
C30 C 0.20149(13) 0.6691(4) 0.34479(16) 0.0607(12) Uani 1 1 d . . . . .
H30A H 0.2046 0.7476 0.3350 0.073 Uiso 1 1 calc R U . . .
H30B H 0.2262 0.6376 0.3559 0.073 Uiso 1 1 calc R U . . .
C31 C 0.18031(14) 0.6734(4) 0.37972(15) 0.0637(13) Uani 1 1 d . . . . .
C32 C 0.16477(18) 0.5785(5) 0.39433(17) 0.0781(16) Uani 1 1 d . . . . .
H32 H 0.1668 0.5063 0.3818 0.094 Uiso 1 1 calc R U . . .
C33 C 0.1462(2) 0.5876(8) 0.42718(19) 0.101(2) Uani 1 1 d . . . . .
H33 H 0.1350 0.5232 0.4369 0.121 Uiso 1 1 calc R U . . .
C34 C 0.1446(2) 0.6973(9) 0.44578(19) 0.108(3) Uani 1 1 d . . . . .
C35 C 0.1588(2) 0.7887(7) 0.4315(2) 0.096(2) Uani 1 1 d . . . . .
H35 H 0.1566 0.8610 0.4438 0.115 Uiso 1 1 calc R U . . .
C36 C 0.17630(16) 0.7782(5) 0.39938(18) 0.0799(18) Uani 1 1 d . . . . .
H36 H 0.1864 0.8446 0.3895 0.096 Uiso 1 1 calc R U . . .
O37 O 0.1297(2) 0.7202(7) 0.47961(18) 0.145(2) Uani 1 1 d D . . . .
C38 C 0.1038(2) 0.6378(8) 0.4871(2) 0.129(3) Uani 1 1 d D . . . .
H38A H 0.1018 0.6407 0.5169 0.155 Uiso 1 1 calc R U . . .
H38B H 0.1123 0.5607 0.4813 0.155 Uiso 1 1 calc R U . . .
C39 C 0.06692(19) 0.6599(6) 0.4598(2) 0.107(2) Uani 1 1 d D . . . .
H39A H 0.0677 0.6412 0.4304 0.129 Uiso 1 1 calc R U . . .
H39B H 0.0607 0.7416 0.4612 0.129 Uiso 1 1 calc R U . . .
C40 C 0.0381(3) 0.5890(8) 0.4739(3) 0.130(3) Uani 1 1 d D . . . .
H40A H 0.0406 0.5090 0.4653 0.156 Uiso 1 1 calc R U . . .
H40B H 0.0423 0.5908 0.5049 0.156 Uiso 1 1 calc R U . . .
C41 C 0.0000(3) 0.6295(8) 0.4563(3) 0.175(6) Uani 1 1 d D . . . .
H41A H -0.0171 0.5910 0.4714 0.211 Uiso 1 1 calc R U . . .
H41B H -0.0013 0.7122 0.4616 0.211 Uiso 1 1 calc R U . . .
C42 C -0.0126(2) 0.6086(6) 0.4104(2) 0.114(3) Uani 1 1 d D . . . .
H42 H 0.0020 0.6363 0.3918 0.137 Uiso 1 1 calc R U . A 1
N44 N 0.11512(9) 0.7597(3) 0.29963(11) 0.0473(8) Uani 1 1 d . . . . .
C45 C 0.12499(12) 0.8713(3) 0.29971(17) 0.0558(12) Uani 1 1 d . . . . .
C46 C 0.11326(12) 0.9493(4) 0.32518(17) 0.0624(13) Uani 1 1 d . . . . .
H46 H 0.1200 1.0272 0.3242 0.075 Uiso 1 1 calc R U . . .
C47 C 0.09153(12) 0.9137(4) 0.35235(16) 0.0587(12) Uani 1 1 d . . . . .
C48 C 0.07931(12) 0.8001(3) 0.35123(14) 0.0511(10) Uani 1 1 d . . . . .
H48 H 0.0630 0.7752 0.3683 0.061 Uiso 1 1 calc R U . . .
C49 C 0.09190(11) 0.7266(3) 0.32451(13) 0.0481(10) Uani 1 1 d . . . . .
O50 O 0.08286(10) 0.9944(3) 0.37858(13) 0.0715(10) Uani 1 1 d . . . . .
C51 C 0.06464(16) 0.9604(5) 0.41107(17) 0.0732(15) Uani 1 1 d . . . . .
H51A H 0.0686 1.0193 0.4333 0.088 Uiso 1 1 calc R U . . .
H51B H 0.0757 0.8886 0.4236 0.088 Uiso 1 1 calc R U . . .
C52 C 0.02492(15) 0.9431(4) 0.39635(15) 0.0618(12) Uani 1 1 d . . . . .
C53 C -0.00721(16) 0.9343(4) 0.38407(16) 0.0655(13) Uani 1 1 d . . . . .
C64 C 0.15040(13) 0.9029(4) 0.27100(19) 0.0630(13) Uani 1 1 d . . . . .
H64A H 0.1732 0.8572 0.2781 0.076 Uiso 1 1 calc R U . . .
H64B H 0.1385 0.8863 0.2416 0.076 Uiso 1 1 calc R U . . .
O65 O 0.15903(9) 1.0201(3) 0.27540(14) 0.0756(11) Uani 1 1 d . . . . .
C66 C 0.19184(14) 1.0493(4) 0.2608(2) 0.0756(15) Uani 1 1 d . . . . .
H66A H 0.1956 1.1327 0.2629 0.091 Uiso 1 1 calc R U . . .
H66B H 0.1889 1.0276 0.2309 0.091 Uiso 1 1 calc R U . . .
C67 C 0.22485(14) 0.9899(4) 0.28584(19) 0.0667(13) Uani 1 1 d . . . . .
C68 C 0.24421(14) 0.9107(4) 0.26771(18) 0.0654(13) Uani 1 1 d . . . . .
H68 H 0.2370 0.8964 0.2385 0.078 Uiso 1 1 calc R U . . .
C69 C 0.27358(14) 0.8516(4) 0.29029(19) 0.0638(13) Uani 1 1 d . . . . .
H69 H 0.2865 0.7980 0.2768 0.077 Uiso 1 1 calc R U . . .
C70 C 0.28408(15) 0.8715(4) 0.3329(2) 0.0739(15) Uani 1 1 d . . . . .
C71 C 0.26501(16) 0.9529(5) 0.3520(2) 0.0798(16) Uani 1 1 d . . . . .
H71 H 0.2724 0.9684 0.3811 0.096 Uiso 1 1 calc R U . . .
C72 C 0.23576(15) 1.0096(5) 0.3285(2) 0.0763(15) Uani 1 1 d . . . . .
H72 H 0.2227 1.0633 0.3417 0.092 Uiso 1 1 calc R U . . .
O73 O 0.31311(11) 0.8181(4) 0.35866(14) 0.0847(11) Uani 1 1 d D . . . .
C74 C 0.33105(15) 0.7286(4) 0.34061(18) 0.0846(17) Uani 1 1 d D . . . .
H74A H 0.3436 0.7604 0.3191 0.102 Uiso 1 1 calc R U . . .
H74B H 0.3127 0.6722 0.3269 0.102 Uiso 1 1 calc R U . . .
C75 C 0.35867(19) 0.6716(7) 0.3747(3) 0.110(2) Uani 1 1 d D . . . .
H75A H 0.3689 0.7301 0.3957 0.132 Uiso 1 1 calc R U . . .
H75B H 0.3791 0.6430 0.3623 0.132 Uiso 1 1 calc R U . . .
C76 C 0.3446(3) 0.5735(8) 0.3975(3) 0.154(5) Uani 1 1 d D . . . .
H76A H 0.3328 0.5164 0.3767 0.185 Uiso 1 1 calc R U . . .
H76B H 0.3656 0.5363 0.4162 0.185 Uiso 1 1 calc R U . . .
C77 C 0.3176(3) 0.6125(8) 0.4227(3) 0.145(4) Uani 1 1 d D . . . .
H77A H 0.2968 0.6505 0.4040 0.174 Uiso 1 1 calc R U . . .
H77B H 0.3295 0.6692 0.4436 0.174 Uiso 1 1 calc R U . . .
C78 C 0.3031(3) 0.5154(6) 0.4452(3) 0.122(3) Uani 1 1 d D . . . .
H78A H 0.3243 0.4813 0.4645 0.147 Uiso 1 1 calc R U . . .
H78B H 0.2870 0.5489 0.4628 0.147 Uiso 1 1 calc R U . . .
C79 C 0.08115(12) 0.6047(3) 0.31960(14) 0.0495(10) Uani 1 1 d . . . . .
H79A H 0.0672 0.5911 0.2908 0.059 Uiso 1 1 calc R U . . .
H79B H 0.1034 0.5565 0.3241 0.059 Uiso 1 1 calc R U . . .
O80 O 0.05891(9) 0.5742(2) 0.34927(10) 0.0550(7) Uani 1 1 d . . . . .
C81 C 0.04715(15) 0.4571(4) 0.34361(17) 0.0626(12) Uani 1 1 d . . . . .
H81A H 0.0342 0.4461 0.3142 0.075 Uiso 1 1 calc R U . . .
H81B H 0.0295 0.4411 0.3619 0.075 Uiso 1 1 calc R U . . .
C82 C 0.07823(15) 0.3733(4) 0.35338(16) 0.0593(12) Uani 1 1 d . . . . .
C83 C 0.09075(18) 0.3342(5) 0.39380(18) 0.0749(15) Uani 1 1 d . . . . .
H83 H 0.0787 0.3578 0.4154 0.090 Uiso 1 1 calc R U . . .
C84 C 0.12099(18) 0.2601(5) 0.40335(18) 0.0776(16) Uani 1 1 d . . . . .
H84 H 0.1291 0.2333 0.4312 0.093 Uiso 1 1 calc R U . . .
C85 C 0.13874(15) 0.2266(4) 0.37214(16) 0.0628(12) Uani 1 1 d . . . . .
C86 C 0.12668(14) 0.2646(3) 0.33142(15) 0.0578(11) Uani 1 1 d . . . . .
H86 H 0.1391 0.2417 0.3100 0.069 Uiso 1 1 calc R U . . .
C87 C 0.09666(13) 0.3356(3) 0.32208(15) 0.0549(11) Uani 1 1 d . . . . .
H87 H 0.0882 0.3597 0.2940 0.066 Uiso 1 1 calc R U . . .
O88 O 0.16820(11) 0.1525(3) 0.37685(11) 0.0719(10) Uani 1 1 d D . . . .
C89 C 0.18549(18) 0.1194(4) 0.41855(15) 0.0842(18) Uani 1 1 d D . . . .
H89A H 0.2013 0.0524 0.4171 0.101 Uiso 1 1 calc R U . . .
H89B H 0.1664 0.0965 0.4341 0.101 Uiso 1 1 calc R U . . .
C90 C 0.20820(17) 0.2127(5) 0.44207(18) 0.090(2) Uani 1 1 d D . . . .
H90A H 0.1917 0.2743 0.4478 0.108 Uiso 1 1 calc R U . . .
H90B H 0.2213 0.1826 0.4694 0.108 Uiso 1 1 calc R U . . .
C91 C 0.2356(2) 0.2617(6) 0.41914(19) 0.105(2) Uani 1 1 d D . . . .
H91A H 0.2228 0.2903 0.3915 0.125 Uiso 1 1 calc R U . . .
H91B H 0.2529 0.2013 0.4144 0.125 Uiso 1 1 calc R U . . .
C92 C 0.2568(2) 0.3579(6) 0.44359(18) 0.099(2) Uani 1 1 d D . . . .
H92A H 0.2392 0.4134 0.4511 0.119 Uiso 1 1 calc R U . . .
H92B H 0.2714 0.3269 0.4700 0.119 Uiso 1 1 calc R U . . .
C93 C 0.2821(2) 0.4193(7) 0.4206(2) 0.118(3) Uani 1 1 d D . . . .
H93A H 0.2676 0.4502 0.3942 0.142 Uiso 1 1 calc R U . . .
H93B H 0.2999 0.3639 0.4132 0.142 Uiso 1 1 calc R U . . .
C101 C 0.1054(2) 0.2642(7) 0.0587(2) 0.109(2) Uani 1 1 d D . . . .
O102 O 0.13175(18) 0.2533(7) 0.0871(2) 0.158(3) Uani 1 1 d D . . . .
C103 C 0.0759(2) 0.3445(7) 0.0622(3) 0.125(3) Uani 1 1 d D . . . .
H10A H 0.0813 0.3810 0.0898 0.187 Uiso 1 1 calc R U . . .
H10B H 0.0526 0.3034 0.0588 0.187 Uiso 1 1 calc R U . . .
H10C H 0.0742 0.4027 0.0403 0.187 Uiso 1 1 calc R U . . .
C104 C 0.1000(3) 0.1891(8) 0.0214(3) 0.140(3) Uani 1 1 d D . . . .
H10D H 0.1052 0.1101 0.0303 0.210 Uiso 1 1 calc R U . . .
H10E H 0.1167 0.2124 0.0032 0.210 Uiso 1 1 calc R U . . .
H10F H 0.0746 0.1952 0.0060 0.210 Uiso 1 1 calc R U . . .
C111 C 0.1468(3) 0.4655(9) 0.0231(3) 0.144(4) Uani 1 1 d . . . . .
O112 O 0.12719(17) 0.4453(6) -0.00990(16) 0.1236(19) Uani 1 1 d . . . . .
C113 C 0.1809(3) 0.3996(11) 0.0413(4) 0.172(5) Uani 1 1 d . . . . .
H11A H 0.1802 0.3257 0.0272 0.259 Uiso 1 1 calc R U . . .
H11B H 0.1821 0.3876 0.0713 0.259 Uiso 1 1 calc R U . . .
H11C H 0.2025 0.4424 0.0372 0.259 Uiso 1 1 calc R U . . .
C114 C 0.1393(3) 0.5612(11) 0.0509(3) 0.161(4) Uani 1 1 d . . . . .
H11D H 0.1227 0.6163 0.0343 0.241 Uiso 1 1 calc R U . . .
H11E H 0.1624 0.5989 0.0634 0.241 Uiso 1 1 calc R U . . .
H11F H 0.1280 0.5305 0.0732 0.241 Uiso 1 1 calc R U . . .
C121 C -0.0017(7) 0.696(4) 0.0439(11) 0.21(2) Uani 0.409(17) 1 d D U P B 3
O122 O -0.0329(5) 0.727(3) 0.0345(6) 0.176(9) Uani 0.409(17) 1 d D U P B 3
C123 C 0.0141(9) 0.608(2) 0.0208(8) 0.147(10) Uani 0.409(17) 1 d D U P B 3
H12A H -0.0056 0.5691 0.0015 0.221 Uiso 0.409(17) 1 calc R U P B 3
H12B H 0.0277 0.5532 0.0406 0.221 Uiso 0.409(17) 1 calc R U P B 3
H12C H 0.0307 0.6442 0.0049 0.221 Uiso 0.409(17) 1 calc R U P B 3
C124 C 0.0220(7) 0.737(2) 0.0835(7) 0.118(8) Uani 0.409(17) 1 d D U P B 3
H12D H 0.0113 0.8059 0.0929 0.177 Uiso 0.409(17) 1 calc R U P B 3
H12E H 0.0465 0.7538 0.0785 0.177 Uiso 0.409(17) 1 calc R U P B 3
H12F H 0.0237 0.6777 0.1050 0.177 Uiso 0.409(17) 1 calc R U P B 3
C131 C 0.0030(2) 0.6798(9) 0.0521(3) 0.065(3) Uani 0.591(17) 1 d D U P B 4
O132 O -0.0233(3) 0.6471(9) 0.0281(3) 0.103(4) Uani 0.591(17) 1 d D U P B 4
C133 C 0.0410(4) 0.6507(18) 0.0502(6) 0.153(8) Uani 0.591(17) 1 d D U P B 4
H13C H 0.0427 0.6357 0.0210 0.229 Uiso 0.591(17) 1 calc R U P B 4
H13D H 0.0486 0.5827 0.0672 0.229 Uiso 0.591(17) 1 calc R U P B 4
H13E H 0.0572 0.7144 0.0610 0.229 Uiso 0.591(17) 1 calc R U P B 4
C134 C -0.0014(4) 0.7406(11) 0.0909(3) 0.098(4) Uani 0.591(17) 1 d D U P B 4
H13F H -0.0273 0.7596 0.0891 0.147 Uiso 0.591(17) 1 calc R U P B 4
H13G H 0.0132 0.8108 0.0939 0.147 Uiso 0.591(17) 1 calc R U P B 4
H13H H 0.0070 0.6916 0.1153 0.147 Uiso 0.591(17) 1 calc R U P B 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 1.924(3) . ?
Pd1 N10 2.023(3) . ?
Pd1 N27 2.038(3) . ?
Pd1 N44 2.061(3) . ?
N2 C3 1.341(5) . ?
N2 C7 1.347(5) . ?
C3 C4 1.373(6) . ?
C3 C11 1.514(5) . ?
C4 C5 1.404(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(6) . ?
C5 C8 1.500(6) . ?
C6 C7 1.375(6) . ?
C6 H6 0.9500 . ?
C7 C28 1.504(6) . ?
C8 O9 1.389(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O9 H9 0.8400 . ?
N10 C11 1.355(5) . ?
N10 C13 1.468(5) . ?
C11 O12 1.239(5) . ?
C13 C14 1.508(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.389(6) . ?
C14 C15 1.398(6) . ?
C15 C16 1.380(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.403(6) . ?
C16 H16 0.9500 . ?
C17 O20 1.350(6) . ?
C17 C18 1.378(6) . ?
C18 C19 1.382(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
O20 C21A 1.398(4) . ?
O20 C21B 1.418(5) . ?
C21A C22A 1.506(5) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.512(5) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.515(5) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.505(5) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C42 1.350(10) . ?
C25A H25A 0.9500 . ?
C21B C22B 1.506(5) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.508(5) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.510(5) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.504(5) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C42 1.323(9) . ?
C25B H25B 0.9500 . ?
N27 C28 1.343(5) . ?
N27 C30 1.457(5) . ?
C28 O29 1.251(5) . ?
C30 C31 1.511(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.385(9) . ?
C31 C36 1.409(6) . ?
C32 C33 1.391(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.430(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.321(12) . ?
C34 O37 1.356(9) . ?
C35 C36 1.348(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O37 C38 1.424(5) . ?
C38 C39 1.500(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.501(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.498(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.494(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42 0.9500 . ?
N44 C49 1.357(6) . ?
N44 C45 1.361(5) . ?
C45 C46 1.366(7) . ?
C45 C64 1.506(8) . ?
C46 C47 1.380(7) . ?
C46 H46 0.9500 . ?
C47 O50 1.359(6) . ?
C47 C48 1.407(6) . ?
C48 C49 1.374(6) . ?
C48 H48 0.9500 . ?
C49 C79 1.486(5) . ?
O50 C51 1.426(7) . ?
C51 C52 1.474(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.187(7) . ?
C64 O65 1.414(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O65 C66 1.440(7) . ?
C66 C67 1.503(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.381(7) . ?
C67 C72 1.387(8) . ?
C68 C69 1.376(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.385(9) . ?
C69 H69 0.9500 . ?
C70 O73 1.378(7) . ?
C70 C71 1.409(8) . ?
C71 C72 1.371(8) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
O73 C74 1.434(3) . ?
C74 C75 1.510(5) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.518(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.495(5) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.513(5) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C93 1.508(5) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 O80 1.440(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
O80 C81 1.444(6) . ?
C81 C82 1.503(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.384(7) . ?
C82 C87 1.411(7) . ?
C83 C84 1.408(8) . ?
C83 H83 0.9500 . ?
C84 C85 1.378(8) . ?
C84 H84 0.9500 . ?
C85 O88 1.384(6) . ?
C85 C86 1.386(7) . ?
C86 C87 1.379(7) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
O88 C89 1.435(3) . ?
C89 C90 1.498(4) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.497(5) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.509(4) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.502(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C101 O102 1.212(6) . ?
C101 C103 1.468(7) . ?
C101 C104 1.483(7) . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C111 O112 1.194(10) . ?
C111 C114 1.505(13) . ?
C111 C113 1.504(14) . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
C121 O122 1.195(10) . ?
C121 C123 1.466(11) . ?
C121 C124 1.487(10) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C131 O132 1.188(9) . ?
C131 C133 1.469(10) . ?
C131 C134 1.490(9) . ?
C133 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C134 H13F 0.9800 . ?
C134 H13G 0.9800 . ?
C134 H13H 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 N10 80.56(13) . . ?
N2 Pd1 N27 80.58(13) . . ?
N10 Pd1 N27 160.57(14) . . ?
N2 Pd1 N44 174.22(14) . . ?
N10 Pd1 N44 99.68(13) . . ?
N27 Pd1 N44 99.55(13) . . ?
C3 N2 C7 122.7(3) . . ?
C3 N2 Pd1 118.8(3) . . ?
C7 N2 Pd1 118.5(3) . . ?
N2 C3 C4 119.8(3) . . ?
N2 C3 C11 113.0(3) . . ?
C4 C3 C11 127.1(4) . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 118.4(4) . . ?
C6 C5 C8 121.0(4) . . ?
C4 C5 C8 120.5(4) . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N2 C7 C6 119.7(4) . . ?
N2 C7 C28 112.8(3) . . ?
C6 C7 C28 127.1(3) . . ?
O9 C8 C5 109.3(3) . . ?
O9 C8 H8A 109.8 . . ?
C5 C8 H8A 109.8 . . ?
O9 C8 H8B 109.8 . . ?
C5 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C8 O9 H9 109.5 . . ?
C11 N10 C13 117.0(3) . . ?
C11 N10 Pd1 115.3(2) . . ?
C13 N10 Pd1 127.1(3) . . ?
O12 C11 N10 128.1(4) . . ?
O12 C11 C3 119.5(4) . . ?
N10 C11 C3 112.4(3) . . ?
N10 C13 C14 114.5(3) . . ?
N10 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
N10 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C19 C14 C15 117.5(4) . . ?
C19 C14 C13 122.2(4) . . ?
C15 C14 C13 120.3(4) . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
O20 C17 C18 122.9(4) . . ?
O20 C17 C16 117.4(4) . . ?
C18 C17 C16 119.6(4) . . ?
C17 C18 C19 119.5(4) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C14 122.3(4) . . ?
C18 C19 H19 118.8 . . ?
C14 C19 H19 118.8 . . ?
C17 O20 C21A 122.5(4) . . ?
C17 O20 C21B 133.6(6) . . ?
O20 C21A C22A 108.7(5) . . ?
O20 C21A H21A 110.0 . . ?
C22A C21A H21A 110.0 . . ?
O20 C21A H21B 110.0 . . ?
C22A C21A H21B 110.0 . . ?
H21A C21A H21B 108.3 . . ?
C21A C22A C23A 114.3(6) . . ?
C21A C22A H22A 108.7 . . ?
C23A C22A H22A 108.7 . . ?
C21A C22A H22B 108.7 . . ?
C23A C22A H22B 108.7 . . ?
H22A C22A H22B 107.6 . . ?
C22A C23A C24A 113.0(8) . . ?
C22A C23A H23A 109.0 . . ?
C24A C23A H23A 109.0 . . ?
C22A C23A H23B 109.0 . . ?
C24A C23A H23B 109.0 . . ?
H23A C23A H23B 107.8 . . ?
C25A C24A C23A 119.2(13) . . ?
C25A C24A H24A 107.5 . . ?
C23A C24A H24A 107.5 . . ?
C25A C24A H24B 107.5 . . ?
C23A C24A H24B 107.5 . . ?
H24A C24A H24B 107.0 . . ?
C42 C25A C24A 118.7(13) . . ?
C42 C25A H25A 120.6 . . ?
C24A C25A H25A 120.6 . . ?
O20 C21B C22B 108.3(10) . . ?
O20 C21B H21C 110.0 . . ?
C22B C21B H21C 110.0 . . ?
O20 C21B H21D 110.0 . . ?
C22B C21B H21D 110.0 . . ?
H21C C21B H21D 108.4 . . ?
C21B C22B C23B 117.4(14) . . ?
C21B C22B H22C 108.0 . . ?
C23B C22B H22C 108.0 . . ?
C21B C22B H22D 108.0 . . ?
C23B C22B H22D 108.0 . . ?
H22C C22B H22D 107.2 . . ?
C22B C23B C24B 97.1(13) . . ?
C22B C23B H23C 112.3 . . ?
C24B C23B H23C 112.3 . . ?
C22B C23B H23D 112.3 . . ?
C24B C23B H23D 112.3 . . ?
H23C C23B H23D 109.9 . . ?
C25B C24B C23B 97.2(14) . . ?
C25B C24B H24C 112.3 . . ?
C23B C24B H24C 112.3 . . ?
C25B C24B H24D 112.3 . . ?
C23B C24B H24D 112.3 . . ?
H24C C24B H24D 109.9 . . ?
C42 C25B C24B 125.1(18) . . ?
C42 C25B H25B 117.4 . . ?
C24B C25B H25B 117.4 . . ?
C28 N27 C30 117.2(3) . . ?
C28 N27 Pd1 114.4(3) . . ?
C30 N27 Pd1 127.6(3) . . ?
O29 C28 N27 126.5(4) . . ?
O29 C28 C7 119.9(4) . . ?
N27 C28 C7 113.6(3) . . ?
N27 C30 C31 113.2(4) . . ?
N27 C30 H30A 108.9 . . ?
C31 C30 H30A 108.9 . . ?
N27 C30 H30B 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C36 117.2(6) . . ?
C32 C31 C30 123.4(4) . . ?
C36 C31 C30 119.4(5) . . ?
C31 C32 C33 120.6(6) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C34 117.8(8) . . ?
C32 C33 H33 121.1 . . ?
C34 C33 H33 121.1 . . ?
C35 C34 O37 112.5(8) . . ?
C35 C34 C33 121.9(7) . . ?
O37 C34 C33 125.6(10) . . ?
C34 C35 C36 119.4(6) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C31 123.1(7) . . ?
C35 C36 H36 118.5 . . ?
C31 C36 H36 118.5 . . ?
C34 O37 C38 114.1(8) . . ?
O37 C38 C39 110.6(7) . . ?
O37 C38 H38A 109.5 . . ?
C39 C38 H38A 109.5 . . ?
O37 C38 H38B 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C38 C39 C40 110.2(7) . . ?
C38 C39 H39A 109.6 . . ?
C40 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
C40 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C41 C40 C39 112.7(9) . . ?
C41 C40 H40A 109.0 . . ?
C39 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
C39 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C42 C41 C40 114.6(9) . . ?
C42 C41 H41A 108.6 . . ?
C40 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
C40 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C25B C42 C41 128.0(11) . . ?
C25A C42 C41 123.1(11) . . ?
C25A C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?
C49 N44 C45 118.6(4) . . ?
C49 N44 Pd1 119.1(3) . . ?
C45 N44 Pd1 122.1(3) . . ?
N44 C45 C46 121.9(5) . . ?
N44 C45 C64 116.1(4) . . ?
C46 C45 C64 122.0(4) . . ?
C45 C46 C47 119.2(4) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
O50 C47 C46 115.9(4) . . ?
O50 C47 C48 124.1(5) . . ?
C46 C47 C48 120.0(4) . . ?
C49 C48 C47 117.5(5) . . ?
C49 C48 H48 121.2 . . ?
C47 C48 H48 121.2 . . ?
N44 C49 C48 122.6(4) . . ?
N44 C49 C79 113.7(4) . . ?
C48 C49 C79 123.7(4) . . ?
C47 O50 C51 118.8(4) . . ?
O50 C51 C52 113.2(4) . . ?
O50 C51 H51A 108.9 . . ?
C52 C51 H51A 108.9 . . ?
O50 C51 H51B 108.9 . . ?
C52 C51 H51B 108.9 . . ?
H51A C51 H51B 107.8 . . ?
C53 C52 C51 177.0(5) . . ?
O65 C64 C45 109.6(4) . . ?
O65 C64 H64A 109.7 . . ?
C45 C64 H64A 109.7 . . ?
O65 C64 H64B 109.7 . . ?
C45 C64 H64B 109.7 . . ?
H64A C64 H64B 108.2 . . ?
C64 O65 C66 112.9(4) . . ?
O65 C66 C67 111.4(5) . . ?
O65 C66 H66A 109.4 . . ?
C67 C66 H66A 109.4 . . ?
O65 C66 H66B 109.4 . . ?
C67 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
C68 C67 C72 118.0(5) . . ?
C68 C67 C66 121.3(5) . . ?
C72 C67 C66 120.6(5) . . ?
C69 C68 C67 122.5(5) . . ?
C69 C68 H68 118.7 . . ?
C67 C68 H68 118.7 . . ?
C68 C69 C70 118.9(5) . . ?
C68 C69 H69 120.5 . . ?
C70 C69 H69 120.5 . . ?
O73 C70 C69 124.2(5) . . ?
O73 C70 C71 116.2(6) . . ?
C69 C70 C71 119.6(5) . . ?
C72 C71 C70 119.7(6) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C71 C72 C67 121.2(5) . . ?
C71 C72 H72 119.4 . . ?
C67 C72 H72 119.4 . . ?
C70 O73 C74 117.2(4) . . ?
O73 C74 C75 109.1(5) . . ?
O73 C74 H74A 109.9 . . ?
C75 C74 H74A 109.9 . . ?
O73 C74 H74B 109.9 . . ?
C75 C74 H74B 109.9 . . ?
H74A C74 H74B 108.3 . . ?
C74 C75 C76 116.4(6) . . ?
C74 C75 H75A 108.2 . . ?
C76 C75 H75A 108.2 . . ?
C74 C75 H75B 108.2 . . ?
C76 C75 H75B 108.2 . . ?
H75A C75 H75B 107.3 . . ?
C77 C76 C75 111.9(7) . . ?
C77 C76 H76A 109.2 . . ?
C75 C76 H76A 109.2 . . ?
C77 C76 H76B 109.2 . . ?
C75 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
C76 C77 C78 112.4(8) . . ?
C76 C77 H77A 109.1 . . ?
C78 C77 H77A 109.1 . . ?
C76 C77 H77B 109.1 . . ?
C78 C77 H77B 109.1 . . ?
H77A C77 H77B 107.9 . . ?
C93 C78 C77 120.3(8) . . ?
C93 C78 H78A 107.3 . . ?
C77 C78 H78A 107.3 . . ?
C93 C78 H78B 107.3 . . ?
C77 C78 H78B 107.3 . . ?
H78A C78 H78B 106.9 . . ?
O80 C79 C49 110.3(3) . . ?
O80 C79 H79A 109.6 . . ?
C49 C79 H79A 109.6 . . ?
O80 C79 H79B 109.6 . . ?
C49 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
C79 O80 C81 110.6(3) . . ?
O80 C81 C82 113.3(4) . . ?
O80 C81 H81A 108.9 . . ?
C82 C81 H81A 108.9 . . ?
O80 C81 H81B 108.9 . . ?
C82 C81 H81B 108.9 . . ?
H81A C81 H81B 107.7 . . ?
C83 C82 C87 117.7(5) . . ?
C83 C82 C81 121.0(5) . . ?
C87 C82 C81 121.2(4) . . ?
C82 C83 C84 121.1(5) . . ?
C82 C83 H83 119.5 . . ?
C84 C83 H83 119.5 . . ?
C85 C84 C83 119.7(5) . . ?
C85 C84 H84 120.2 . . ?
C83 C84 H84 120.2 . . ?
C84 C85 O88 125.8(5) . . ?
C84 C85 C86 120.3(5) . . ?
O88 C85 C86 113.9(5) . . ?
C87 C86 C85 119.8(5) . . ?
C87 C86 H86 120.1 . . ?
C85 C86 H86 120.1 . . ?
C86 C87 C82 121.4(5) . . ?
C86 C87 H87 119.3 . . ?
C82 C87 H87 119.3 . . ?
C85 O88 C89 118.0(4) . . ?
O88 C89 C90 112.6(4) . . ?
O88 C89 H89A 109.1 . . ?
C90 C89 H89A 109.1 . . ?
O88 C89 H89B 109.1 . . ?
C90 C89 H89B 109.1 . . ?
H89A C89 H89B 107.8 . . ?
C91 C90 C89 113.4(5) . . ?
C91 C90 H90A 108.9 . . ?
C89 C90 H90A 108.9 . . ?
C91 C90 H90B 108.9 . . ?
C89 C90 H90B 108.9 . . ?
H90A C90 H90B 107.7 . . ?
C90 C91 C92 111.1(5) . . ?
C90 C91 H91A 109.4 . . ?
C92 C91 H91A 109.4 . . ?
C90 C91 H91B 109.4 . . ?
C92 C91 H91B 109.4 . . ?
H91A C91 H91B 108.0 . . ?
C93 C92 C91 114.2(5) . . ?
C93 C92 H92A 108.7 . . ?
C91 C92 H92A 108.7 . . ?
C93 C92 H92B 108.7 . . ?
C91 C92 H92B 108.7 . . ?
H92A C92 H92B 107.6 . . ?
C92 C93 C78 113.8(6) . . ?
C92 C93 H93A 108.8 . . ?
C78 C93 H93A 108.8 . . ?
C92 C93 H93B 108.8 . . ?
C78 C93 H93B 108.8 . . ?
H93A C93 H93B 107.7 . . ?
O102 C101 C103 120.8(7) . . ?
O102 C101 C104 121.2(7) . . ?
C103 C101 C104 117.7(7) . . ?
C101 C103 H10A 109.5 . . ?
C101 C103 H10B 109.5 . . ?
H10A C103 H10B 109.5 . . ?
C101 C103 H10C 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C101 C104 H10D 109.5 . . ?
C101 C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
C101 C104 H10F 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
O112 C111 C114 122.6(9) . . ?
O112 C111 C113 124.4(10) . . ?
C114 C111 C113 113.0(9) . . ?
C111 C113 H11A 109.5 . . ?
C111 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
C111 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C111 C114 H11D 109.5 . . ?
C111 C114 H11E 109.5 . . ?
H11D C114 H11E 109.5 . . ?
C111 C114 H11F 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
O122 C121 C123 123.4(15) . . ?
O122 C121 C124 119.9(14) . . ?
C123 C121 C124 116.3(13) . . ?
C121 C123 H12A 109.5 . . ?
C121 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
C121 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C121 C124 H12D 109.5 . . ?
C121 C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
C121 C124 H12F 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
O132 C131 C133 124.7(11) . . ?
O132 C131 C134 119.8(10) . . ?
C133 C131 C134 114.9(10) . . ?
C131 C133 H13C 109.5 . . ?
C131 C133 H13D 109.5 . . ?
H13C C133 H13D 109.5 . . ?
C131 C133 H13E 109.5 . . ?
H13C C133 H13E 109.5 . . ?
H13D C133 H13E 109.5 . . ?
C131 C134 H13F 109.5 . . ?
C131 C134 H13G 109.5 . . ?
H13F C134 H13G 109.5 . . ?
C131 C134 H13H 109.5 . . ?
H13F C134 H13H 109.5 . . ?
H13G C134 H13H 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
C7 N2 C3 C4 -2.1(6) . . . . ?
Pd1 N2 C3 C4 177.1(3) . . . . ?
C7 N2 C3 C11 -179.7(3) . . . . ?
Pd1 N2 C3 C11 -0.5(4) . . . . ?
N2 C3 C4 C5 1.2(6) . . . . ?
C11 C3 C4 C5 178.4(4) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C3 C4 C5 C8 -177.7(4) . . . . ?
C4 C5 C6 C7 -1.4(6) . . . . ?
C8 C5 C6 C7 176.8(4) . . . . ?
C3 N2 C7 C6 1.1(6) . . . . ?
Pd1 N2 C7 C6 -178.1(3) . . . . ?
C3 N2 C7 C28 175.2(4) . . . . ?
Pd1 N2 C7 C28 -4.0(5) . . . . ?
C5 C6 C7 N2 0.7(6) . . . . ?
C5 C6 C7 C28 -172.5(4) . . . . ?
C6 C5 C8 O9 -4.1(6) . . . . ?
C4 C5 C8 O9 174.1(4) . . . . ?
C13 N10 C11 O12 -7.0(6) . . . . ?
Pd1 N10 C11 O12 -178.7(4) . . . . ?
C13 N10 C11 C3 170.3(3) . . . . ?
Pd1 N10 C11 C3 -1.3(4) . . . . ?
N2 C3 C11 O12 178.8(4) . . . . ?
C4 C3 C11 O12 1.4(6) . . . . ?
N2 C3 C11 N10 1.2(5) . . . . ?
C4 C3 C11 N10 -176.2(4) . . . . ?
C11 N10 C13 C14 108.3(4) . . . . ?
Pd1 N10 C13 C14 -81.1(4) . . . . ?
N10 C13 C14 C19 112.5(4) . . . . ?
N10 C13 C14 C15 -68.8(5) . . . . ?
C19 C14 C15 C16 -0.9(6) . . . . ?
C13 C14 C15 C16 -179.6(4) . . . . ?
C14 C15 C16 C17 -1.2(7) . . . . ?
C15 C16 C17 O20 179.7(4) . . . . ?
C15 C16 C17 C18 2.4(7) . . . . ?
O20 C17 C18 C19 -178.7(4) . . . . ?
C16 C17 C18 C19 -1.5(6) . . . . ?
C17 C18 C19 C14 -0.7(6) . . . . ?
C15 C14 C19 C18 1.9(6) . . . . ?
C13 C14 C19 C18 -179.4(4) . . . . ?
C18 C17 O20 C21A -22.3(7) . . . . ?
C16 C17 O20 C21A 160.5(5) . . . . ?
C18 C17 O20 C21B -159.9(12) . . . . ?
C16 C17 O20 C21B 22.8(13) . . . . ?
C17 O20 C21A C22A -160.8(5) . . . . ?
C21B O20 C21A C22A -10.1(10) . . . . ?
O20 C21A C22A C23A 52.6(10) . . . . ?
C21A C22A C23A C24A 56.1(13) . . . . ?
C22A C23A C24A C25A 62.4(16) . . . . ?
C23A C24A C25A C42 -126.9(19) . . . . ?
C17 O20 C21B C22B 162.1(8) . . . . ?
C21A O20 C21B C22B 16.9(13) . . . . ?
O20 C21B C22B C23B -67(2) . . . . ?
C21B C22B C23B C24B -38(2) . . . . ?
C22B C23B C24B C25B -171.6(17) . . . . ?
C23B C24B C25B C42 -91(2) . . . . ?
C30 N27 C28 O29 9.1(7) . . . . ?
Pd1 N27 C28 O29 179.3(4) . . . . ?
C30 N27 C28 C7 -168.8(4) . . . . ?
Pd1 N27 C28 C7 1.4(5) . . . . ?
N2 C7 C28 O29 -176.5(4) . . . . ?
C6 C7 C28 O29 -2.9(7) . . . . ?
N2 C7 C28 N27 1.5(5) . . . . ?
C6 C7 C28 N27 175.1(4) . . . . ?
C28 N27 C30 C31 -119.9(4) . . . . ?
Pd1 N27 C30 C31 71.4(5) . . . . ?
N27 C30 C31 C32 44.8(6) . . . . ?
N27 C30 C31 C36 -136.3(4) . . . . ?
C36 C31 C32 C33 -0.3(7) . . . . ?
C30 C31 C32 C33 178.7(5) . . . . ?
C31 C32 C33 C34 -1.5(9) . . . . ?
C32 C33 C34 C35 2.8(10) . . . . ?
C32 C33 C34 O37 -175.6(7) . . . . ?
O37 C34 C35 C36 176.4(6) . . . . ?
C33 C34 C35 C36 -2.1(11) . . . . ?
C34 C35 C36 C31 0.2(9) . . . . ?
C32 C31 C36 C35 1.0(7) . . . . ?
C30 C31 C36 C35 -178.0(5) . . . . ?
C35 C34 O37 C38 159.5(7) . . . . ?
C33 C34 O37 C38 -22.0(11) . . . . ?
C34 O37 C38 C39 -82.1(10) . . . . ?
O37 C38 C39 C40 -168.3(8) . . . . ?
C38 C39 C40 C41 164.1(8) . . . . ?
C39 C40 C41 C42 70.8(11) . . . . ?
C24B C25B C42 C25A 124(16) . . . . ?
C24B C25B C42 C41 169.3(13) . . . . ?
C24A C25A C42 C25B -32(13) . . . . ?
C24A C25A C42 C41 -170.0(13) . . . . ?
C40 C41 C42 C25B 119.9(13) . . . . ?
C40 C41 C42 C25A 125.6(17) . . . . ?
C49 N44 C45 C46 2.5(6) . . . . ?
Pd1 N44 C45 C46 -172.8(3) . . . . ?
C49 N44 C45 C64 -179.2(4) . . . . ?
Pd1 N44 C45 C64 5.5(5) . . . . ?
N44 C45 C46 C47 1.6(7) . . . . ?
C64 C45 C46 C47 -176.6(4) . . . . ?
C45 C46 C47 O50 175.9(4) . . . . ?
C45 C46 C47 C48 -5.1(7) . . . . ?
O50 C47 C48 C49 -176.7(4) . . . . ?
C46 C47 C48 C49 4.4(6) . . . . ?
C45 N44 C49 C48 -3.1(6) . . . . ?
Pd1 N44 C49 C48 172.3(3) . . . . ?
C45 N44 C49 C79 176.1(4) . . . . ?
Pd1 N44 C49 C79 -8.5(4) . . . . ?
C47 C48 C49 N44 -0.3(6) . . . . ?
C47 C48 C49 C79 -179.4(4) . . . . ?
C46 C47 O50 C51 -171.8(4) . . . . ?
C48 C47 O50 C51 9.2(6) . . . . ?
C47 O50 C51 C52 -80.0(5) . . . . ?
N44 C45 C64 O65 -178.3(4) . . . . ?
C46 C45 C64 O65 0.1(6) . . . . ?
C45 C64 O65 C66 160.1(4) . . . . ?
C64 O65 C66 C67 -62.6(6) . . . . ?
O65 C66 C67 C68 115.6(5) . . . . ?
O65 C66 C67 C72 -61.5(6) . . . . ?
C72 C67 C68 C69 -0.1(7) . . . . ?
C66 C67 C68 C69 -177.2(4) . . . . ?
C67 C68 C69 C70 0.4(7) . . . . ?
C68 C69 C70 O73 -179.6(5) . . . . ?
C68 C69 C70 C71 -1.1(8) . . . . ?
O73 C70 C71 C72 -179.9(5) . . . . ?
C69 C70 C71 C72 1.5(8) . . . . ?
C70 C71 C72 C67 -1.2(9) . . . . ?
C68 C67 C72 C71 0.4(8) . . . . ?
C66 C67 C72 C71 177.6(5) . . . . ?
C69 C70 O73 C74 -6.3(8) . . . . ?
C71 C70 O73 C74 175.1(5) . . . . ?
C70 O73 C74 C75 -173.0(5) . . . . ?
O73 C74 C75 C76 88.3(8) . . . . ?
C74 C75 C76 C77 -66.7(11) . . . . ?
C75 C76 C77 C78 179.5(7) . . . . ?
C76 C77 C78 C93 -61.5(12) . . . . ?
N44 C49 C79 O80 175.5(3) . . . . ?
C48 C49 C79 O80 -5.3(5) . . . . ?
C49 C79 O80 C81 177.8(3) . . . . ?
C79 O80 C81 C82 65.5(5) . . . . ?
O80 C81 C82 C83 86.7(6) . . . . ?
O80 C81 C82 C87 -90.5(6) . . . . ?
C87 C82 C83 C84 0.5(8) . . . . ?
C81 C82 C83 C84 -176.9(5) . . . . ?
C82 C83 C84 C85 0.7(9) . . . . ?
C83 C84 C85 O88 -178.5(5) . . . . ?
C83 C84 C85 C86 -0.7(8) . . . . ?
C84 C85 C86 C87 -0.4(7) . . . . ?
O88 C85 C86 C87 177.7(4) . . . . ?
C85 C86 C87 C82 1.6(7) . . . . ?
C83 C82 C87 C86 -1.6(7) . . . . ?
C81 C82 C87 C86 175.7(4) . . . . ?
C84 C85 O88 C89 -9.5(7) . . . . ?
C86 C85 O88 C89 172.6(4) . . . . ?
C85 O88 C89 C90 -73.5(7) . . . . ?
O88 C89 C90 C91 -53.0(8) . . . . ?
C89 C90 C91 C92 178.1(6) . . . . ?
C90 C91 C92 C93 -174.0(7) . . . . ?
C91 C92 C93 C78 179.8(7) . . . . ?
C77 C78 C93 C92 -155.9(8) . . . . ?

_refine_diff_density_max         1.062
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.101

_shelxl_version_number           2014-3



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/acetone'
