# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1961591'
loop_
_audit_author_name
_audit_author_address
'Dawid Jedrzkiewicz'
;Wroclaw University
Poland
;
_audit_update_record             
;
2019-10-27 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H156 N2 O28 Pd Si16'
_chemical_formula_sum            'C78 H156 N2 O28 Pd Si16'
_chemical_formula_weight         2125.88

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

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

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

_cell_length_a                   9.895(7)
_cell_length_b                   10.696(8)
_cell_length_c                   26.93(2)
_cell_angle_alpha                88.13(6)
_cell_angle_beta                 85.08(6)
_cell_angle_gamma                76.48(5)
_cell_volume                     2761(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4799
_cell_measurement_theta_min      2.9876
_cell_measurement_theta_max      28.8969

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             1132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.408
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_reflns_number            20719
_diffrn_reflns_av_unetI/netI     0.1622
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.985
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             10182
_reflns_number_gt                5001
_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       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1256P)²] 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         10182
_refine_ls_number_parameters     610
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_gt           0.0854
_refine_ls_wR_factor_ref         0.2419
_refine_ls_wR_factor_gt          0.2103
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.948
_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 0.500000 0.500000 0.500000 0.0407(3) Uani 1 2 d S . P . .
Si1 Si 0.3626(2) 0.72689(18) 0.85105(7) 0.0247(5) Uani 1 1 d . . . . .
Si2 Si 0.6637(2) 0.58296(17) 0.87394(7) 0.0229(5) Uani 1 1 d . . . . .
Si3 Si 0.5894(2) 0.32130(18) 0.85315(7) 0.0232(5) Uani 1 1 d . . . . .
Si4 Si 0.2892(2) 0.46878(17) 0.82999(7) 0.0229(5) Uani 1 1 d . . . . .
Si5 Si 0.4684(2) 0.75171(19) 0.73732(7) 0.0269(5) Uani 1 1 d . . . . .
Si6 Si 0.7674(2) 0.60489(18) 0.76103(7) 0.0249(5) Uani 1 1 d . . . . .
Si7 Si 0.6950(2) 0.34150(18) 0.74101(7) 0.0244(5) Uani 1 1 d . . . . .
Si8 Si 0.3954(2) 0.49351(19) 0.71720(7) 0.0269(5) Uani 1 1 d . . . . .
O1 O 0.5115(5) 0.6825(4) 0.87545(18) 0.0275(11) Uani 1 1 d . . . . .
O2 O 0.6377(5) 0.4390(4) 0.87777(18) 0.0282(11) Uani 1 1 d . . . . .
O3 O 0.4238(5) 0.3624(4) 0.84761(17) 0.0256(11) Uani 1 1 d . . . . .
O4 O 0.2870(5) 0.6076(4) 0.85510(17) 0.0286(11) Uani 1 1 d . . . . .
O5 O 0.6363(5) 0.7088(4) 0.74118(18) 0.0290(11) Uani 1 1 d . . . . .
O6 O 0.7682(5) 0.4625(4) 0.74080(18) 0.0307(12) Uani 1 1 d . . . . .
O7 O 0.5448(5) 0.3892(4) 0.71833(17) 0.0301(12) Uani 1 1 d . . . . .
O8 O 0.4239(5) 0.6369(4) 0.70910(17) 0.0282(11) Uani 1 1 d . . . . .
O9 O 0.7538(5) 0.5995(4) 0.82147(17) 0.0288(11) Uani 1 1 d . . . . .
O10 O 0.6714(5) 0.2934(4) 0.79823(17) 0.0268(11) Uani 1 1 d . . . . .
O11 O 0.3058(5) 0.4875(4) 0.76996(17) 0.0287(11) Uani 1 1 d . . . . .
O12 O 0.3892(5) 0.7642(4) 0.79303(17) 0.0288(12) Uani 1 1 d . . . . .
O13 O 0.3325(6) 0.6397(6) 0.5201(2) 0.0511(16) Uani 1 1 d . . . . .
O14 O 0.3616(7) 0.8048(6) 0.4692(2) 0.0674(19) Uani 1 1 d . . . . .
N1 N 0.3834(8) 0.3714(7) 0.5285(2) 0.0481(19) Uani 1 1 d . . . . .
H1 H 0.455814 0.294258 0.537939 0.058 Uiso 1 1 calc R U . . .
C1 C 0.2541(8) 0.8702(6) 0.8844(3) 0.0283(17) Uani 1 1 d . . . . .
H1A H 0.307978 0.937620 0.883304 0.034 Uiso 1 1 calc R U . . .
H1B H 0.170362 0.904054 0.866062 0.034 Uiso 1 1 calc R U . . .
C2 C 0.2062(8) 0.8479(7) 0.9389(3) 0.0325(18) Uani 1 1 d . . . . .
H2 H 0.281743 0.781950 0.953621 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1823(8) 0.9718(8) 0.9689(3) 0.041(2) Uani 1 1 d . . . . .
H3A H 0.268364 1.002743 0.966754 0.062 Uiso 1 1 calc R U . . .
H3B H 0.155524 0.954196 1.003867 0.062 Uiso 1 1 calc R U . . .
H3C H 0.107684 1.037550 0.955318 0.062 Uiso 1 1 calc R U . . .
C4 C 0.0738(8) 0.7962(7) 0.9427(3) 0.042(2) Uani 1 1 d . . . . .
H4A H -0.004807 0.863848 0.932814 0.063 Uiso 1 1 calc R U . . .
H4B H 0.054299 0.769053 0.977180 0.063 Uiso 1 1 calc R U . . .
H4C H 0.087262 0.722470 0.920643 0.063 Uiso 1 1 calc R U . . .
C5 C 0.7608(7) 0.6136(6) 0.9260(2) 0.0256(16) Uani 1 1 d . . . . .
H5A H 0.848882 0.546568 0.925527 0.031 Uiso 1 1 calc R U . . .
H5B H 0.786107 0.697173 0.919469 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6879(8) 0.6166(7) 0.9789(3) 0.0298(17) Uani 1 1 d . . . . .
H6 H 0.589139 0.666211 0.977755 0.036 Uiso 1 1 calc R U . . .
C7 C 0.6874(10) 0.4814(8) 0.9980(3) 0.048(2) Uani 1 1 d . . . . .
H7A H 0.646401 0.437217 0.974020 0.072 Uiso 1 1 calc R U . . .
H7B H 0.632276 0.486063 1.030181 0.072 Uiso 1 1 calc R U . . .
H7C H 0.783343 0.433821 1.002118 0.072 Uiso 1 1 calc R U . . .
C8 C 0.7590(8) 0.6827(8) 1.0151(3) 0.038(2) Uani 1 1 d . . . . .
H8A H 0.858566 0.640991 1.013793 0.056 Uiso 1 1 calc R U . . .
H8B H 0.716557 0.675807 1.048979 0.056 Uiso 1 1 calc R U . . .
H8C H 0.747438 0.773567 1.005580 0.056 Uiso 1 1 calc R U . . .
C9 C 0.6300(7) 0.1785(6) 0.8948(3) 0.0268(16) Uani 1 1 d . . . . .
H9A H 0.731766 0.141781 0.890722 0.032 Uiso 1 1 calc R U . . .
H9B H 0.606764 0.207712 0.929634 0.032 Uiso 1 1 calc R U . . .
C10 C 0.5557(8) 0.0707(6) 0.8870(3) 0.0297(17) Uani 1 1 d . . . . .
H10 H 0.453146 0.108060 0.892462 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5846(10) 0.0191(8) 0.8342(3) 0.052(2) Uani 1 1 d . . . . .
H11A H 0.540146 0.085279 0.810915 0.078 Uiso 1 1 calc R U . . .
H11B H 0.546693 -0.057253 0.832235 0.078 Uiso 1 1 calc R U . . .
H11C H 0.685420 -0.003825 0.825511 0.078 Uiso 1 1 calc R U . . .
C12 C 0.5945(9) -0.0360(7) 0.9265(3) 0.040(2) Uani 1 1 d . . . . .
H12A H 0.695598 -0.071006 0.923481 0.060 Uiso 1 1 calc R U . . .
H12B H 0.546909 -0.104688 0.921384 0.060 Uiso 1 1 calc R U . . .
H12C H 0.565705 -0.000213 0.959831 0.060 Uiso 1 1 calc R U . . .
C13 C 0.1291(7) 0.4168(6) 0.8512(3) 0.0275(16) Uani 1 1 d . . . . .
H13A H 0.106051 0.438933 0.886844 0.033 Uiso 1 1 calc R U . . .
H13B H 0.052214 0.467322 0.832542 0.033 Uiso 1 1 calc R U . . .
C14 C 0.1328(7) 0.2733(7) 0.8457(3) 0.0279(17) Uani 1 1 d . . . . .
H14 H 0.211288 0.222750 0.864334 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1592(11) 0.2311(9) 0.7918(3) 0.064(3) Uani 1 1 d . . . . .
H15A H 0.079700 0.273772 0.773300 0.096 Uiso 1 1 calc R U . . .
H15B H 0.170935 0.137646 0.790441 0.096 Uiso 1 1 calc R U . . .
H15C H 0.243912 0.254418 0.776911 0.096 Uiso 1 1 calc R U . . .
C16 C -0.0029(8) 0.2423(7) 0.8691(3) 0.045(2) Uani 1 1 d . . . . .
H16A H -0.016086 0.265513 0.904383 0.067 Uiso 1 1 calc R U . . .
H16B H 0.002601 0.150125 0.866150 0.067 Uiso 1 1 calc R U . . .
H16C H -0.081816 0.291447 0.851700 0.067 Uiso 1 1 calc R U . . .
C17 C 0.4212(8) 0.9110(8) 0.7071(3) 0.041(2) Uani 1 1 d . . . . .
H17A H 0.318098 0.937765 0.709488 0.049 Uiso 1 1 calc R U . . .
H17B H 0.454252 0.971789 0.727272 0.049 Uiso 1 1 calc R U . . .
C18 C 0.4718(10) 0.9305(8) 0.6530(3) 0.046(2) Uani 1 1 d . . . . .
H18 H 0.572857 0.886492 0.648242 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3927(11) 0.8698(10) 0.6178(3) 0.069(3) Uani 1 1 d . . . . .
H19A H 0.400684 0.779160 0.627030 0.103 Uiso 1 1 calc R U . . .
H19B H 0.432590 0.876160 0.583492 0.103 Uiso 1 1 calc R U . . .
H19C H 0.294228 0.915320 0.620352 0.103 Uiso 1 1 calc R U . . .
C20 C 0.4567(11) 1.0736(8) 0.6399(3) 0.059(3) Uani 1 1 d . . . . .
H20A H 0.359016 1.119514 0.646348 0.088 Uiso 1 1 calc R U . . .
H20B H 0.486398 1.082980 0.604594 0.088 Uiso 1 1 calc R U . . .
H20C H 0.515078 1.109688 0.660415 0.088 Uiso 1 1 calc R U . . .
C21 C 0.9280(7) 0.6509(6) 0.7349(3) 0.0244(16) Uani 1 1 d . . . . .
H21A H 1.008609 0.590889 0.748647 0.029 Uiso 1 1 calc R U . . .
H21B H 0.936676 0.638280 0.698449 0.029 Uiso 1 1 calc R U . . .
C22 C 0.9394(8) 0.7902(7) 0.7446(3) 0.0356(19) Uani 1 1 d . . . . .
H22 H 0.849390 0.850287 0.737219 0.043 Uiso 1 1 calc R U . . .
C23 C 0.9642(10) 0.8068(8) 0.7987(4) 0.055(2) Uani 1 1 d . . . . .
H23A H 0.890914 0.780724 0.820561 0.082 Uiso 1 1 calc R U . . .
H23B H 0.962202 0.897224 0.804489 0.082 Uiso 1 1 calc R U . . .
H23C H 1.055275 0.753217 0.805907 0.082 Uiso 1 1 calc R U . . .
C24 C 1.0547(9) 0.8245(8) 0.7104(4) 0.055(3) Uani 1 1 d . . . . .
H24A H 1.143212 0.763774 0.715836 0.082 Uiso 1 1 calc R U . . .
H24B H 1.062031 0.911909 0.717456 0.082 Uiso 1 1 calc R U . . .
H24C H 1.033827 0.820260 0.675636 0.082 Uiso 1 1 calc R U . . .
C25 C 0.8059(8) 0.2058(7) 0.7048(3) 0.0305(17) Uani 1 1 d . . . . .
H25A H 0.899094 0.185808 0.717934 0.037 Uiso 0.797(15) 1 calc R U P A 1
H25B H 0.765908 0.129829 0.711767 0.037 Uiso 0.797(15) 1 calc R U P A 1
H25C H 0.877502 0.157401 0.726163 0.037 Uiso 0.203(15) 1 calc R U P A 2
H25D H 0.747153 0.147093 0.696789 0.037 Uiso 0.203(15) 1 calc R U P A 2
C26 C 0.8268(17) 0.2212(12) 0.6483(5) 0.050(4) Uani 0.797(15) 1 d . U P A 1
H26 H 0.736266 0.264040 0.634727 0.060 Uiso 0.797(15) 1 calc R U P A 1
C27 C 0.934(2) 0.3071(15) 0.6378(6) 0.091(5) Uani 0.797(15) 1 d . U P A 1
H27A H 0.893889 0.393220 0.651059 0.137 Uiso 0.797(15) 1 calc R U P A 1
H27B H 0.956553 0.313210 0.601806 0.137 Uiso 0.797(15) 1 calc R U P A 1
H27C H 1.019398 0.268627 0.654049 0.137 Uiso 0.797(15) 1 calc R U P A 1
C28 C 0.8877(11) 0.0956(10) 0.6223(4) 0.046(3) Uani 0.797(15) 1 d . U P A 1
H28A H 0.983201 0.061405 0.631519 0.069 Uiso 0.797(15) 1 calc R U P A 1
H28B H 0.888790 0.109667 0.586150 0.069 Uiso 0.797(15) 1 calc R U P A 1
H28C H 0.830831 0.033930 0.632333 0.069 Uiso 0.797(15) 1 calc R U P A 1
C26A C 0.881(5) 0.244(5) 0.6555(19) 0.034(12) Uani 0.203(15) 1 d . U P A 2
H26A H 0.926638 0.303307 0.672102 0.041 Uiso 0.203(15) 1 calc R U P A 2
C27A C 1.029(6) 0.143(5) 0.638(2) 0.079(19) Uani 0.203(15) 1 d . U P A 2
H27D H 1.079014 0.111261 0.667425 0.118 Uiso 0.203(15) 1 calc R U P A 2
H27E H 1.085726 0.187109 0.615392 0.118 Uiso 0.203(15) 1 calc R U P A 2
H27F H 1.009508 0.070298 0.620876 0.118 Uiso 0.203(15) 1 calc R U P A 2
C28A C 0.824(5) 0.332(4) 0.6232(15) 0.040(12) Uani 0.203(15) 1 d . U P A 2
H28D H 0.738563 0.311320 0.612904 0.061 Uiso 0.203(15) 1 calc R U P A 2
H28E H 0.889530 0.332289 0.593933 0.061 Uiso 0.203(15) 1 calc R U P A 2
H28F H 0.800195 0.416327 0.638730 0.061 Uiso 0.203(15) 1 calc R U P A 2
C29 C 0.2993(8) 0.4563(7) 0.6660(3) 0.0305(17) Uani 1 1 d . . . . .
H29A H 0.267637 0.376573 0.674728 0.037 Uiso 1 1 calc R U . . .
H29B H 0.215268 0.526683 0.662982 0.037 Uiso 1 1 calc R U . . .
C30 C 0.3843(8) 0.4384(8) 0.6148(2) 0.0342(18) Uani 1 1 d . . . . .
H30A H 0.414941 0.518228 0.605312 0.041 Uiso 1 1 calc R U . . .
H30B H 0.468541 0.367935 0.617294 0.041 Uiso 1 1 calc R U . . .
C31 C 0.2993(8) 0.4074(8) 0.5754(3) 0.0349(19) Uani 1 1 d . . . . .
H31A H 0.256778 0.335747 0.587352 0.042 Uiso 1 1 calc R U . . .
H31B H 0.222926 0.483239 0.569520 0.042 Uiso 1 1 calc R U . . .
C32 C 0.3104(9) 0.3221(9) 0.4913(3) 0.046(2) Uani 1 1 d . . . . .
C33 C 0.2232(12) 0.4079(10) 0.4638(4) 0.067(3) Uani 1 1 d . . . . .
H33 H 0.211581 0.497517 0.468576 0.081 Uiso 1 1 calc R U . . .
C34 C 0.1487(12) 0.3632(11) 0.4276(4) 0.073(3) Uani 1 1 d . . . . .
H34 H 0.087198 0.422326 0.408054 0.088 Uiso 1 1 calc R U . . .
C35 C 0.1678(11) 0.2330(11) 0.4217(4) 0.065(3) Uani 1 1 d . . . . .
H35 H 0.120073 0.202376 0.397308 0.077 Uiso 1 1 calc R U . . .
C36 C 0.2550(11) 0.1456(11) 0.4505(4) 0.066(3) Uani 1 1 d . . . . .
H36 H 0.265788 0.055785 0.446479 0.080 Uiso 1 1 calc R U . . .
C37 C 0.3269(11) 0.1910(10) 0.4857(3) 0.061(3) Uani 1 1 d . . . . .
H37 H 0.387252 0.132041 0.505721 0.074 Uiso 1 1 calc R U . . .
C38 C 0.2959(10) 0.7543(9) 0.5029(3) 0.049(2) Uani 1 1 d . . . . .
C39 C 0.1552(10) 0.8352(10) 0.5238(4) 0.069(3) Uani 1 1 d . . . . .
H39A H 0.080495 0.815090 0.506094 0.104 Uiso 1 1 calc R U . . .
H39B H 0.154278 0.926633 0.519246 0.104 Uiso 1 1 calc R U . . .
H39C H 0.140699 0.815609 0.559358 0.104 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 O13 2.003(6) . ?
Pd1 O13 2.003(6) 2_666 ?
Pd1 N1 2.082(7) . ?
Pd1 N1 2.082(7) 2_666 ?
Si1 O12 1.615(5) . ?
Si1 O4 1.620(5) . ?
Si1 O1 1.627(5) . ?
Si1 C1 1.862(7) . ?
Si2 O2 1.618(5) . ?
Si2 O1 1.626(5) . ?
Si2 O9 1.632(5) . ?
Si2 C5 1.845(7) . ?
Si3 O3 1.613(5) . ?
Si3 O2 1.625(5) . ?
Si3 O10 1.626(5) . ?
Si3 C9 1.852(7) . ?
Si4 O11 1.622(5) . ?
Si4 O3 1.631(5) . ?
Si4 O4 1.646(5) . ?
Si4 C13 1.838(7) . ?
Si5 O12 1.626(5) . ?
Si5 O5 1.628(5) . ?
Si5 O8 1.628(5) . ?
Si5 C17 1.840(8) . ?
Si6 O5 1.616(5) . ?
Si6 O9 1.622(5) . ?
Si6 O6 1.632(5) . ?
Si6 C21 1.847(7) . ?
Si7 O7 1.620(5) . ?
Si7 O10 1.624(5) . ?
Si7 O6 1.624(5) . ?
Si7 C25 1.851(7) . ?
Si8 O11 1.617(5) . ?
Si8 O8 1.627(5) . ?
Si8 O7 1.633(5) . ?
Si8 C29 1.845(7) . ?
O13 C38 1.278(10) . ?
O14 C38 1.252(10) . ?
N1 C31 1.461(9) . ?
N1 C32 1.464(10) . ?
N1 H1 1.0000 . ?
C1 C2 1.530(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C4 1.531(10) . ?
C2 C3 1.536(10) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.539(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.519(10) . ?
C6 C8 1.528(9) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.534(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.521(10) . ?
C10 C12 1.539(10) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.538(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.517(11) . ?
C14 C16 1.537(10) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.522(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.528(12) . ?
C18 C20 1.536(11) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.551(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24 1.509(11) . ?
C22 C23 1.522(12) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.526(14) . ?
C25 C26A 1.55(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C26 C28 1.506(14) . ?
C26 C27 1.56(2) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26A C28A 1.32(7) . ?
C26A C27A 1.65(7) . ?
C26A H26A 1.0000 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29 C30 1.544(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.500(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.352(12) . ?
C32 C37 1.385(12) . ?
C33 C34 1.428(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.394(13) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.529(12) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
O13 Pd1 O13 180.0 . 2_666 ?
O13 Pd1 N1 86.5(3) . . ?
O13 Pd1 N1 93.5(3) 2_666 . ?
O13 Pd1 N1 93.5(3) . 2_666 ?
O13 Pd1 N1 86.5(3) 2_666 2_666 ?
N1 Pd1 N1 180.0 . 2_666 ?
O12 Si1 O4 109.1(3) . . ?
O12 Si1 O1 109.3(3) . . ?
O4 Si1 O1 108.6(3) . . ?
O12 Si1 C1 109.1(3) . . ?
O4 Si1 C1 111.5(3) . . ?
O1 Si1 C1 109.3(3) . . ?
O2 Si2 O1 107.3(3) . . ?
O2 Si2 O9 109.2(3) . . ?
O1 Si2 O9 110.2(3) . . ?
O2 Si2 C5 110.9(3) . . ?
O1 Si2 C5 110.4(3) . . ?
O9 Si2 C5 108.9(3) . . ?
O3 Si3 O2 109.1(3) . . ?
O3 Si3 O10 109.2(3) . . ?
O2 Si3 O10 108.7(3) . . ?
O3 Si3 C9 109.8(3) . . ?
O2 Si3 C9 108.6(3) . . ?
O10 Si3 C9 111.5(3) . . ?
O11 Si4 O3 109.3(3) . . ?
O11 Si4 O4 107.6(3) . . ?
O3 Si4 O4 108.6(3) . . ?
O11 Si4 C13 112.3(3) . . ?
O3 Si4 C13 109.2(3) . . ?
O4 Si4 C13 109.9(3) . . ?
O12 Si5 O5 109.6(3) . . ?
O12 Si5 O8 108.0(3) . . ?
O5 Si5 O8 107.1(3) . . ?
O12 Si5 C17 107.1(3) . . ?
O5 Si5 C17 110.2(3) . . ?
O8 Si5 C17 114.8(3) . . ?
O5 Si6 O9 109.9(3) . . ?
O5 Si6 O6 109.5(3) . . ?
O9 Si6 O6 108.1(3) . . ?
O5 Si6 C21 107.6(3) . . ?
O9 Si6 C21 112.9(3) . . ?
O6 Si6 C21 108.7(3) . . ?
O7 Si7 O10 108.9(3) . . ?
O7 Si7 O6 108.6(3) . . ?
O10 Si7 O6 108.6(3) . . ?
O7 Si7 C25 110.7(3) . . ?
O10 Si7 C25 108.6(3) . . ?
O6 Si7 C25 111.4(3) . . ?
O11 Si8 O8 109.1(3) . . ?
O11 Si8 O7 109.0(3) . . ?
O8 Si8 O7 108.9(3) . . ?
O11 Si8 C29 110.0(3) . . ?
O8 Si8 C29 110.0(3) . . ?
O7 Si8 C29 109.8(3) . . ?
Si2 O1 Si1 147.0(3) . . ?
Si2 O2 Si3 150.1(3) . . ?
Si3 O3 Si4 148.9(3) . . ?
Si1 O4 Si4 142.8(3) . . ?
Si6 O5 Si5 147.8(3) . . ?
Si7 O6 Si6 149.1(3) . . ?
Si7 O7 Si8 149.5(3) . . ?
Si8 O8 Si5 143.2(3) . . ?
Si6 O9 Si2 150.1(3) . . ?
Si7 O10 Si3 148.4(3) . . ?
Si8 O11 Si4 153.4(3) . . ?
Si1 O12 Si5 156.6(3) . . ?
C38 O13 Pd1 129.4(6) . . ?
C31 N1 C32 114.1(6) . . ?
C31 N1 Pd1 116.0(5) . . ?
C32 N1 Pd1 114.1(5) . . ?
C31 N1 H1 103.5 . . ?
C32 N1 H1 103.5 . . ?
Pd1 N1 H1 103.5 . . ?
C2 C1 Si1 115.9(5) . . ?
C2 C1 H1A 108.3 . . ?
Si1 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
Si1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C1 C2 C4 111.1(6) . . ?
C1 C2 C3 111.0(6) . . ?
C4 C2 C3 110.3(6) . . ?
C1 C2 H2 108.1 . . ?
C4 C2 H2 108.1 . . ?
C3 C2 H2 108.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Si2 117.6(5) . . ?
C6 C5 H5A 107.9 . . ?
Si2 C5 H5A 107.9 . . ?
C6 C5 H5B 107.9 . . ?
Si2 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
C7 C6 C8 109.3(6) . . ?
C7 C6 C5 110.9(6) . . ?
C8 C6 C5 111.2(6) . . ?
C7 C6 H6 108.5 . . ?
C8 C6 H6 108.5 . . ?
C5 C6 H6 108.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Si3 116.7(5) . . ?
C10 C9 H9A 108.1 . . ?
Si3 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
Si3 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C11 C10 C9 112.3(6) . . ?
C11 C10 C12 112.2(6) . . ?
C9 C10 C12 109.7(6) . . ?
C11 C10 H10 107.4 . . ?
C9 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Si4 116.7(5) . . ?
C14 C13 H13A 108.1 . . ?
Si4 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
Si4 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C15 C14 C16 110.2(7) . . ?
C15 C14 C13 112.4(6) . . ?
C16 C14 C13 110.7(6) . . ?
C15 C14 H14 107.8 . . ?
C16 C14 H14 107.8 . . ?
C13 C14 H14 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Si5 120.5(6) . . ?
C18 C17 H17A 107.2 . . ?
Si5 C17 H17A 107.2 . . ?
C18 C17 H17B 107.2 . . ?
Si5 C17 H17B 107.2 . . ?
H17A C17 H17B 106.8 . . ?
C17 C18 C19 110.6(7) . . ?
C17 C18 C20 111.6(7) . . ?
C19 C18 C20 110.0(8) . . ?
C17 C18 H18 108.2 . . ?
C19 C18 H18 108.2 . . ?
C20 C18 H18 108.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Si6 116.9(5) . . ?
C22 C21 H21A 108.1 . . ?
Si6 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
Si6 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C24 C22 C23 110.2(7) . . ?
C24 C22 C21 110.5(6) . . ?
C23 C22 C21 111.2(6) . . ?
C24 C22 H22 108.3 . . ?
C23 C22 H22 108.3 . . ?
C21 C22 H22 108.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Si7 118.6(6) . . ?
C26A C25 Si7 115.4(18) . . ?
C26 C25 H25A 107.7 . . ?
Si7 C25 H25A 107.7 . . ?
C26 C25 H25B 107.7 . . ?
Si7 C25 H25B 107.7 . . ?
H25A C25 H25B 107.1 . . ?
C26A C25 H25C 108.4 . . ?
Si7 C25 H25C 108.4 . . ?
C26A C25 H25D 108.4 . . ?
Si7 C25 H25D 108.4 . . ?
H25C C25 H25D 107.5 . . ?
C28 C26 C25 113.0(10) . . ?
C28 C26 C27 107.0(11) . . ?
C25 C26 C27 106.9(12) . . ?
C28 C26 H26 109.9 . . ?
C25 C26 H26 109.9 . . ?
C27 C26 H26 109.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C28A C26A C25 125(4) . . ?
C28A C26A C27A 119(4) . . ?
C25 C26A C27A 115(4) . . ?
C28A C26A H26A 94.0 . . ?
C25 C26A H26A 94.0 . . ?
C27A C26A H26A 94.0 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C30 C29 Si8 114.5(5) . . ?
C30 C29 H29A 108.6 . . ?
Si8 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
Si8 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C31 C30 C29 111.1(6) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
N1 C31 C30 112.1(6) . . ?
N1 C31 H31A 109.2 . . ?
C30 C31 H31A 109.2 . . ?
N1 C31 H31B 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C33 C32 C37 121.2(9) . . ?
C33 C32 N1 118.1(8) . . ?
C37 C32 N1 120.6(9) . . ?
C32 C33 C34 119.7(9) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 118.7(10) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 121.4(10) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C37 119.1(10) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C32 C37 C36 119.9(10) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
O14 C38 O13 126.3(8) . . ?
O14 C38 C39 116.9(9) . . ?
O13 C38 C39 116.7(9) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_refine_diff_density_max         1.309
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.130

####################################################################### 
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# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1961592'
loop_
_audit_author_name
_audit_author_address
'Dawid Jedrzkiewicz'
;Wroclaw University
Poland
;
_audit_update_record             
;
2019-10-27 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H156 N2 O32 Pd Si16'
_chemical_formula_sum            'C80 H156 N2 O32 Pd Si16'
_chemical_formula_weight         2213.90

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

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

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

_cell_length_a                   9.910(3)
_cell_length_b                   10.779(4)
_cell_length_c                   26.361(9)
_cell_angle_alpha                89.83(4)
_cell_angle_beta                 81.99(3)
_cell_angle_gamma                88.94(4)
_cell_volume                     2787.9(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4974
_cell_measurement_theta_min      1.5571
_cell_measurement_theta_max      30.6600

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.409
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97445
_exptl_absorpt_correction_T_max  1.00000
_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      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            19647
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.560
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11534
_reflns_number_gt                7437
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0609P)²+3.3136P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11534
_refine_ls_number_parameters     977
_refine_ls_number_restraints     1221
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1517
_refine_ls_wR_factor_gt          0.1313
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      0.990
_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
Si1 Si 0.66077(9) 0.84258(8) 0.12056(4) 0.0146(2) Uani 1 1 d . . . . .
Si2 Si 0.56139(9) 1.12279(8) 0.13180(4) 0.0151(2) Uani 1 1 d . . . . .
Si3 Si 0.27833(9) 1.04140(8) 0.18289(4) 0.0150(2) Uani 1 1 d . . . . .
Si4 Si 0.37498(9) 0.76255(8) 0.17021(4) 0.0155(2) Uani 1 1 d . . . . .
Si5 Si 0.75726(9) 0.85313(8) 0.22772(4) 0.0171(2) Uani 1 1 d . . . . .
Si6 Si 0.66028(10) 1.13377(8) 0.23856(4) 0.0185(2) Uani 1 1 d . . . . .
Si7 Si 0.37779(10) 1.05092(9) 0.29070(4) 0.0198(2) Uani 1 1 d . . . . .
Si8 Si 0.47359(10) 0.77205(9) 0.27804(4) 0.0183(2) Uani 1 1 d . . . . .
O1 O 0.6323(2) 0.9897(2) 0.11521(9) 0.0197(5) Uani 1 1 d . . . . .
O2 O 0.3976(2) 1.1069(2) 0.14421(9) 0.0191(5) Uani 1 1 d . . . . .
O3 O 0.2908(2) 0.8930(2) 0.17363(10) 0.0222(6) Uani 1 1 d . . . . .
O4 O 0.5149(2) 0.7739(2) 0.13046(9) 0.0198(5) Uani 1 1 d . . . . .
O5 O 0.7421(2) 1.0019(2) 0.23387(10) 0.0259(6) Uani 1 1 d . . . . .
O6 O 0.5232(3) 1.1209(2) 0.27955(9) 0.0252(6) Uani 1 1 d . . . . .
O7 O 0.4057(2) 0.9037(2) 0.29806(9) 0.0237(6) Uani 1 1 d . . . . .
O8 O 0.6371(2) 0.7873(2) 0.26596(9) 0.0228(6) Uani 1 1 d . . . . .
O9 O 0.6169(2) 1.1691(2) 0.18341(9) 0.0202(5) Uani 1 1 d . . . . .
O10 O 0.2981(2) 1.0705(2) 0.24167(9) 0.0249(6) Uani 1 1 d . . . . .
O11 O 0.4157(2) 0.7316(2) 0.22631(9) 0.0218(5) Uani 1 1 d . . . . .
O12 O 0.7409(2) 0.8180(2) 0.16924(9) 0.0212(5) Uani 1 1 d . . . . .
C1 C 0.7697(3) 0.7877(3) 0.06200(13) 0.0191(7) Uani 1 1 d . . . . .
H1E H 0.709942 0.765872 0.036356 0.023 Uiso 1 1 calc R U . . .
H1F H 0.826860 0.857319 0.047783 0.023 Uiso 1 1 calc R U . . .
C2 C 0.8639(4) 0.6754(3) 0.06868(15) 0.0278(9) Uani 1 1 d . . . . .
H2 H 0.907554 0.689987 0.100073 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7824(4) 0.5572(4) 0.07708(18) 0.0399(11) Uani 1 1 d . . . . .
H3A H 0.714718 0.566173 0.107758 0.060 Uiso 1 1 calc R U . . .
H3B H 0.844067 0.487123 0.081612 0.060 Uiso 1 1 calc R U . . .
H3C H 0.735935 0.541998 0.047277 0.060 Uiso 1 1 calc R U . . .
C4 C 0.9766(4) 0.6637(4) 0.02362(18) 0.0425(11) Uani 1 1 d . . . . .
H4A H 1.036628 0.593152 0.029211 0.064 Uiso 1 1 calc R U . . .
H4B H 1.029433 0.739940 0.020373 0.064 Uiso 1 1 calc R U . . .
H4C H 0.936564 0.650334 -0.007842 0.064 Uiso 1 1 calc R U . . .
C5 C 0.5969(3) 1.2407(3) 0.08120(13) 0.0180(7) Uani 1 1 d . . . . .
H5A H 0.554576 1.320140 0.094586 0.022 Uiso 1 1 calc R U . . .
H5B H 0.696666 1.252693 0.075064 0.022 Uiso 1 1 calc R U . . .
C6 C 0.5492(4) 1.2160(3) 0.02937(13) 0.0202(8) Uani 1 1 d . . . . .
H6 H 0.453036 1.187132 0.035896 0.024 Uiso 1 1 calc R U . . .
C7 C 0.5515(4) 1.3347(3) -0.00172(15) 0.0323(9) Uani 1 1 d . . . . .
H7A H 0.488774 1.396061 0.016602 0.048 Uiso 1 1 calc R U . . .
H7B H 0.523088 1.317278 -0.035096 0.048 Uiso 1 1 calc R U . . .
H7C H 0.644008 1.367333 -0.006754 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6357(4) 1.1155(4) -0.00117(15) 0.0349(10) Uani 1 1 d . . . . .
H8A H 0.731311 1.140086 -0.006435 0.052 Uiso 1 1 calc R U . . .
H8B H 0.603962 1.104958 -0.034460 0.052 Uiso 1 1 calc R U . . .
H8C H 0.627132 1.037071 0.017787 0.052 Uiso 1 1 calc R U . . .
C9 C 0.1129(3) 1.1063(3) 0.17020(14) 0.0187(7) Uani 1 1 d . . . . .
H9A H 0.039899 1.060590 0.191516 0.022 Uiso 1 1 calc R U . . .
H9B H 0.106343 1.193689 0.181814 0.022 Uiso 1 1 calc R U . . .
C10 C 0.0844(3) 1.1030(3) 0.11458(14) 0.0224(8) Uani 1 1 d . . . . .
H10 H 0.164180 1.138993 0.092324 0.027 Uiso 1 1 calc R U . . .
C11 C -0.0419(4) 1.1814(4) 0.10829(17) 0.0355(10) Uani 1 1 d . . . . .
H11A H -0.121130 1.147937 0.130126 0.053 Uiso 1 1 calc R U . . .
H11B H -0.057739 1.179324 0.072427 0.053 Uiso 1 1 calc R U . . .
H11C H -0.028124 1.267210 0.118289 0.053 Uiso 1 1 calc R U . . .
C12 C 0.0654(4) 0.9710(4) 0.09648(16) 0.0345(10) Uani 1 1 d . . . . .
H12A H 0.147602 0.921095 0.099487 0.052 Uiso 1 1 calc R U . . .
H12B H 0.049335 0.972677 0.060633 0.052 Uiso 1 1 calc R U . . .
H12C H -0.012937 0.934354 0.117694 0.052 Uiso 1 1 calc R U . . .
C13 C 0.2665(3) 0.6437(3) 0.14746(14) 0.0206(8) Uani 1 1 d . . . . .
H13A H 0.179853 0.642845 0.171205 0.025 Uiso 1 1 calc R U . . .
H13B H 0.244311 0.670541 0.113598 0.025 Uiso 1 1 calc R U . . .
C14 C 0.3223(4) 0.5094(3) 0.14205(15) 0.0240(8) Uani 1 1 d . . . . .
H14 H 0.418865 0.511529 0.124958 0.029 Uiso 1 1 calc R U . . .
C15 C 0.3208(5) 0.4483(4) 0.19408(17) 0.0431(12) Uani 1 1 d . . . . .
H15A H 0.374416 0.497286 0.215013 0.065 Uiso 1 1 calc R U . . .
H15B H 0.360227 0.364326 0.189625 0.065 Uiso 1 1 calc R U . . .
H15C H 0.226611 0.443779 0.211187 0.065 Uiso 1 1 calc R U . . .
C16 C 0.2409(4) 0.4333(3) 0.10882(17) 0.0349(10) Uani 1 1 d . . . . .
H16A H 0.146012 0.429292 0.125147 0.052 Uiso 1 1 calc R U . . .
H16B H 0.280111 0.349126 0.104852 0.052 Uiso 1 1 calc R U . . .
H16C H 0.244273 0.472367 0.075073 0.052 Uiso 1 1 calc R U . . .
C17 C 0.9228(3) 0.7957(3) 0.24321(14) 0.0204(8) Uani 1 1 d . . . . .
H17A H 0.937184 0.709700 0.230264 0.024 Uiso 1 1 calc R U . . .
H17B H 0.995148 0.846807 0.224241 0.024 Uiso 1 1 calc R U . . .
C18 C 0.9416(4) 0.7959(3) 0.29994(14) 0.0253(8) Uani 1 1 d . . . . .
H18 H 0.866239 0.747449 0.319390 0.030 Uiso 1 1 calc R U . . .
C19 C 1.0774(4) 0.7329(4) 0.30723(17) 0.0395(11) Uani 1 1 d . . . . .
H19A H 1.081267 0.648971 0.292842 0.059 Uiso 1 1 calc R U . . .
H19B H 1.084991 0.728179 0.343863 0.059 Uiso 1 1 calc R U . . .
H19C H 1.152787 0.781203 0.289666 0.059 Uiso 1 1 calc R U . . .
C20 C 0.9352(5) 0.9270(4) 0.32179(19) 0.0510(13) Uani 1 1 d . . . . .
H20A H 1.007339 0.976518 0.302750 0.077 Uiso 1 1 calc R U . . .
H20B H 0.947891 0.923568 0.357981 0.077 Uiso 1 1 calc R U . . .
H20C H 0.846208 0.965244 0.318695 0.077 Uiso 1 1 calc R U . . .
C21 C 0.7739(4) 1.2501(3) 0.25985(16) 0.0284(9) Uani 1 1 d . . . . .
H21A H 0.796621 1.223041 0.293615 0.034 Uiso 1 1 calc R U . . .
H21B H 0.859760 1.247396 0.235651 0.034 Uiso 1 1 calc R U . . .
C22 C 0.7258(5) 1.3863(4) 0.26503(19) 0.0415(11) Uani 1 1 d . . . . .
H22 H 0.633170 1.388770 0.285687 0.050 Uiso 1 1 calc R U . . .
C23 C 0.7156(6) 1.4469(4) 0.2144(2) 0.0578(15) Uani 1 1 d . . . . .
H23A H 0.805508 1.445619 0.193444 0.087 Uiso 1 1 calc R U . . .
H23B H 0.683588 1.532963 0.219953 0.087 Uiso 1 1 calc R U . . .
H23C H 0.651191 1.401654 0.196638 0.087 Uiso 1 1 calc R U . . .
C24 C 0.8215(7) 1.4597(5) 0.2938(3) 0.080(2) Uani 1 1 d . . . . .
H24A H 0.824020 1.422544 0.327672 0.121 Uiso 1 1 calc R U . . .
H24B H 0.788395 1.545858 0.297899 0.121 Uiso 1 1 calc R U . . .
H24C H 0.913315 1.457883 0.274432 0.121 Uiso 1 1 calc R U . . .
C25 C 0.2744(4) 1.1102(4) 0.34961(15) 0.0348(10) Uani 1 1 d . . . . .
H25A H 0.218385 1.041070 0.365113 0.042 Uiso 0.602(8) 1 calc R U P A 1
H25B H 0.337689 1.132061 0.373964 0.042 Uiso 0.602(8) 1 calc R U P A 1
H25C H 0.181216 1.077012 0.351960 0.042 Uiso 0.398(8) 1 calc R U P A 2
H25D H 0.314781 1.079977 0.379755 0.042 Uiso 0.398(8) 1 calc R U P A 2
C26A C 0.1795(8) 1.2213(7) 0.3456(3) 0.0338(19) Uani 0.602(8) 1 d . U P A 1
H26A H 0.129851 1.208205 0.315589 0.041 Uiso 0.602(8) 1 calc R U P A 1
C27A C 0.2648(10) 1.3357(8) 0.3356(4) 0.055(3) Uani 0.602(8) 1 d . U P A 1
H27A H 0.324425 1.343160 0.362148 0.083 Uiso 0.602(8) 1 calc R U P A 1
H27B H 0.204992 1.409224 0.336343 0.083 Uiso 0.602(8) 1 calc R U P A 1
H27C H 0.320528 1.328882 0.301963 0.083 Uiso 0.602(8) 1 calc R U P A 1
C28A C 0.0737(9) 1.2383(8) 0.3935(3) 0.056(3) Uani 0.602(8) 1 d . U P A 1
H28A H 0.012402 1.167585 0.396965 0.084 Uiso 0.602(8) 1 calc R U P A 1
H28B H 0.020855 1.314993 0.390372 0.084 Uiso 0.602(8) 1 calc R U P A 1
H28C H 0.120403 1.243262 0.423866 0.084 Uiso 0.602(8) 1 calc R U P A 1
C26B C 0.2653(15) 1.2616(14) 0.3510(5) 0.048(4) Uani 0.398(8) 1 d . U P A 2
H26B H 0.353606 1.295903 0.334270 0.057 Uiso 0.398(8) 1 calc R U P A 2
C27B C 0.1511(16) 1.2966(13) 0.3187(5) 0.063(4) Uani 0.398(8) 1 d . U P A 2
H27D H 0.178910 1.271206 0.283064 0.094 Uiso 0.398(8) 1 calc R U P A 2
H27E H 0.134789 1.386592 0.320135 0.094 Uiso 0.398(8) 1 calc R U P A 2
H27F H 0.067184 1.254271 0.332494 0.094 Uiso 0.398(8) 1 calc R U P A 2
C28B C 0.2336(17) 1.3115(15) 0.4043(6) 0.083(5) Uani 0.398(8) 1 d . U P A 2
H28D H 0.153385 1.270016 0.422127 0.125 Uiso 0.398(8) 1 calc R U P A 2
H28E H 0.214966 1.400924 0.402933 0.125 Uiso 0.398(8) 1 calc R U P A 2
H28F H 0.311632 1.296076 0.422673 0.125 Uiso 0.398(8) 1 calc R U P A 2
Pd1A Pd 0.5322(2) 0.54032(19) 0.48913(8) 0.0316(4) Uani 0.356(2) 1 d . U P B -1
N1A N 0.6213(13) 0.6719(12) 0.4383(5) 0.043(2) Uani 0.356(2) 1 d . U P B -1
H1A H 0.575588 0.752430 0.449908 0.052 Uiso 0.356(2) 1 calc R U P B -1
C29A C 0.433(6) 0.651(5) 0.3247(10) 0.0239(16) Uani 0.356(2) 1 d . U P B -1
H29A H 0.337394 0.627505 0.322655 0.029 Uiso 0.356(2) 1 calc R U P B -1
H29B H 0.490765 0.578202 0.312872 0.029 Uiso 0.356(2) 1 calc R U P B -1
C30A C 0.4437(10) 0.6680(10) 0.3805(4) 0.038(2) Uani 0.356(2) 1 d . U P B -1
H30A H 0.392676 0.603060 0.401264 0.046 Uiso 0.356(2) 1 calc R U P B -1
H30B H 0.406320 0.750286 0.392480 0.046 Uiso 0.356(2) 1 calc R U P B -1
C31A C 0.5980(13) 0.6578(13) 0.3853(5) 0.036(3) Uani 0.356(2) 1 d . U P B -1
H31A H 0.634302 0.575957 0.372274 0.043 Uiso 0.356(2) 1 calc R U P B -1
H31B H 0.647611 0.722760 0.364021 0.043 Uiso 0.356(2) 1 calc R U P B -1
C32A C 0.7634(7) 0.6873(9) 0.4434(4) 0.057(3) Uani 0.356(2) 1 d G U P B -1
C33A C 0.8093(6) 0.8033(8) 0.4553(4) 0.061(3) Uani 0.356(2) 1 d G U P B -1
H33A H 0.747836 0.872409 0.459243 0.073 Uiso 0.356(2) 1 calc R U P B -1
C34A C 0.9451(6) 0.8182(6) 0.4615(3) 0.072(3) Uani 0.356(2) 1 d G U P B -1
C35A C 1.0350(6) 0.7171(6) 0.4557(3) 0.077(3) Uani 0.356(2) 1 d G U P B -1
C36A C 0.9891(9) 0.6011(6) 0.4438(4) 0.066(3) Uani 0.356(2) 1 d G U P B -1
H36A H 1.050565 0.531999 0.439806 0.079 Uiso 0.356(2) 1 calc R U P B -1
C37A C 0.8533(9) 0.5862(7) 0.4377(4) 0.057(3) Uani 0.356(2) 1 d G U P B -1
H37A H 0.821932 0.506904 0.429583 0.069 Uiso 0.356(2) 1 calc R U P B -1
O13A O 1.0117(8) 0.9234(6) 0.4696(4) 0.092(3) Uani 0.356(2) 1 d G U P B -1
O14A O 1.1610(6) 0.7586(8) 0.4588(4) 0.079(3) Uani 0.356(2) 1 d G U P B -1
C38A C 1.1471(8) 0.8807(8) 0.4754(4) 0.079(3) Uani 0.356(2) 1 d G U P B -1
H38A H 1.215475 0.932762 0.454739 0.095 Uiso 0.356(2) 1 calc R U P B -1
H38B H 1.161318 0.886077 0.511749 0.095 Uiso 0.356(2) 1 calc R U P B -1
O15A O 0.4718(13) 0.6659(10) 0.5425(4) 0.051(2) Uani 0.356(2) 1 d . U P B -1
O16A O 0.4506(13) 0.8424(12) 0.4977(5) 0.071(3) Uani 0.356(2) 1 d . U P B -1
C39A C 0.443(2) 0.783(2) 0.5375(8) 0.058(3) Uani 0.356(2) 1 d . U P B -1
C40A C 0.384(2) 0.8505(18) 0.5863(7) 0.067(4) Uani 0.356(2) 1 d . U P B -1
H40A H 0.285229 0.858257 0.588141 0.101 Uiso 0.356(2) 1 calc R U P B -1
H40B H 0.423625 0.933367 0.586291 0.101 Uiso 0.356(2) 1 calc R U P B -1
H40C H 0.407048 0.803656 0.615994 0.101 Uiso 0.356(2) 1 calc R U P B -1
Pd1B Pd 0.5143(6) 0.5896(6) 0.4962(2) 0.0568(15) Uani 0.144(2) 1 d . U P B -2
N1B N 0.584(3) 0.722(3) 0.4455(13) 0.045(4) Uani 0.144(2) 1 d . U P B -2
H1B H 0.522767 0.794714 0.456497 0.054 Uiso 0.144(2) 1 calc R U P B -2
C29B C 0.433(6) 0.651(5) 0.3247(10) 0.0239(16) Uani 0.144(2) 1 d . U P B -2
H29C H 0.337394 0.627505 0.322655 0.029 Uiso 0.144(2) 1 calc R U P B -2
H29D H 0.490765 0.578202 0.312872 0.029 Uiso 0.144(2) 1 calc R U P B -2
C30B C 0.4437(10) 0.6680(10) 0.3805(4) 0.038(2) Uani 0.144(2) 1 d . U P B -2
H30C H 0.427312 0.587036 0.397833 0.046 Uiso 0.144(2) 1 calc R U P B -2
H30D H 0.369745 0.725710 0.395233 0.046 Uiso 0.144(2) 1 calc R U P B -2
C31B C 0.581(4) 0.718(3) 0.3936(14) 0.040(4) Uani 0.144(2) 1 d . U P B -2
H31C H 0.656368 0.664039 0.377395 0.048 Uiso 0.144(2) 1 calc R U P B -2
H31D H 0.594531 0.802423 0.379151 0.048 Uiso 0.144(2) 1 calc R U P B -2
C32B C 0.7128(17) 0.764(2) 0.4552(10) 0.054(3) Uani 0.144(2) 1 d G U P B -2
C33B C 0.8177(19) 0.6762(19) 0.4453(9) 0.059(3) Uani 0.144(2) 1 d G U P B -2
H33B H 0.802066 0.599810 0.429442 0.071 Uiso 0.144(2) 1 calc R U P B -2
C34B C 0.9454(17) 0.7003(14) 0.4587(6) 0.073(3) Uani 0.144(2) 1 d G U P B -2
C35B C 0.9683(17) 0.8122(15) 0.4819(7) 0.081(3) Uani 0.144(2) 1 d G U P B -2
C36B C 0.863(2) 0.9000(16) 0.4917(9) 0.076(4) Uani 0.144(2) 1 d G U P B -2
H36B H 0.878941 0.976409 0.507573 0.091 Uiso 0.144(2) 1 calc R U P B -2
C37B C 0.7356(19) 0.876(2) 0.4783(10) 0.064(4) Uani 0.144(2) 1 d G U P B -2
H37B H 0.663939 0.935828 0.484978 0.077 Uiso 0.144(2) 1 calc R U P B -2
O13B O 1.062(2) 0.6278(18) 0.4498(9) 0.078(4) Uani 0.144(2) 1 d G U P B -2
O14B O 1.1006(18) 0.8060(19) 0.4856(9) 0.081(3) Uani 0.144(2) 1 d G U P B -2
C38B C 1.1649(17) 0.686(2) 0.4753(10) 0.081(4) Uani 0.144(2) 1 d G U P B -2
H38C H 1.179003 0.642099 0.507258 0.097 Uiso 0.144(2) 1 calc R U P B -2
H38D H 1.252970 0.692045 0.452616 0.097 Uiso 0.144(2) 1 calc R U P B -2
O16B O 0.372(3) 0.860(2) 0.5015(9) 0.062(4) Uani 0.144(2) 1 d G U P B -2
O15B O 0.445(4) 0.708(2) 0.5521(12) 0.057(4) Uani 0.144(2) 1 d G U P B -2
C39B C 0.395(2) 0.814(2) 0.5437(8) 0.063(3) Uani 0.144(2) 1 d G U P B -2
C40B C 0.361(5) 0.900(3) 0.5913(10) 0.072(7) Uani 0.144(2) 1 d G U P B -2
H40D H 0.383323 0.985742 0.581407 0.109 Uiso 0.144(2) 1 calc R U P B -2
H40E H 0.414965 0.873476 0.618085 0.109 Uiso 0.144(2) 1 calc R U P B -2
H40F H 0.263930 0.895144 0.604432 0.109 Uiso 0.144(2) 1 calc R U P B -2
N1C N 0.4545(12) 0.4079(10) 0.5430(4) 0.033(2) Uani 0.356(2) 1 d . U P B -3
H1C H 0.487107 0.331421 0.532388 0.040 Uiso 0.356(2) 1 d R U P B -3
C29C C 0.567(8) 0.355(6) 0.6749(14) 0.0239(16) Uani 0.356(2) 1 d . U P B -3
H29E H 0.533722 0.435916 0.690143 0.029 Uiso 0.356(2) 1 calc R U P B -3
H29F H 0.666660 0.359544 0.664500 0.029 Uiso 0.356(2) 1 calc R U P B -3
C30C C 0.4907(11) 0.3239(9) 0.6257(4) 0.0307(18) Uani 0.356(2) 1 d . U P B -3
H30E H 0.531129 0.247593 0.608596 0.037 Uiso 0.356(2) 1 calc R U P B -3
H30F H 0.392734 0.309724 0.637092 0.037 Uiso 0.356(2) 1 calc R U P B -3
C31C C 0.507(2) 0.4285(14) 0.5899(7) 0.034(2) Uani 0.356(2) 1 d . U P B -3
H31E H 0.459751 0.502299 0.606855 0.041 Uiso 0.356(2) 1 calc R U P B -3
H31F H 0.604727 0.447260 0.582040 0.041 Uiso 0.356(2) 1 calc R U P B -3
C32C C 0.3109(7) 0.3846(8) 0.5443(4) 0.042(2) Uani 0.356(2) 1 d G U P B -3
C33C C 0.2660(6) 0.2647(7) 0.5386(4) 0.052(3) Uani 0.356(2) 1 d G U P B -3
H33C H 0.330008 0.197825 0.532901 0.062 Uiso 0.356(2) 1 calc R U P B -3
C34C C 0.1274(6) 0.2427(6) 0.5412(3) 0.068(3) Uani 0.356(2) 1 d G U P B -3
C35C C 0.0338(6) 0.3407(6) 0.5495(3) 0.071(3) Uani 0.356(2) 1 d G U P B -3
C36C C 0.0787(8) 0.4606(6) 0.5551(4) 0.072(3) Uani 0.356(2) 1 d G U P B -3
H36C H 0.014655 0.527511 0.560826 0.086 Uiso 0.356(2) 1 calc R U P B -3
C37C C 0.2172(9) 0.4825(7) 0.5525(4) 0.059(3) Uani 0.356(2) 1 d G U P B -3
H37C H 0.247927 0.564497 0.556396 0.071 Uiso 0.356(2) 1 calc R U P B -3
O13C O 0.0659(8) 0.1361(6) 0.5350(4) 0.086(3) Uani 0.356(2) 1 d G U P B -3
O14C O -0.0907(6) 0.3052(8) 0.5501(4) 0.068(2) Uani 0.356(2) 1 d G U P B -3
C38C C -0.0764(8) 0.1679(8) 0.5338(4) 0.085(4) Uani 0.356(2) 1 d G U P B -3
H38E H -0.136007 0.115370 0.557992 0.102 Uiso 0.356(2) 1 calc R U P B -3
H38F H -0.100584 0.156887 0.498968 0.102 Uiso 0.356(2) 1 calc R U P B -3
O15C O 0.5902(13) 0.4078(10) 0.4338(4) 0.047(2) Uani 0.356(2) 1 d . U P B -3
O16C O 0.5842(15) 0.2396(14) 0.4795(5) 0.066(3) Uani 0.356(2) 1 d . U P B -3
C39C C 0.6117(19) 0.2934(17) 0.4395(7) 0.057(3) Uani 0.356(2) 1 d . U P B -3
C40C C 0.663(2) 0.2173(16) 0.3927(7) 0.063(4) Uani 0.356(2) 1 d . U P B -3
H40G H 0.594635 0.219777 0.369043 0.095 Uiso 0.356(2) 1 calc R U P B -3
H40H H 0.678161 0.131261 0.402851 0.095 Uiso 0.356(2) 1 calc R U P B -3
H40I H 0.748292 0.251443 0.375748 0.095 Uiso 0.356(2) 1 calc R U P B -3
N1D N 0.446(4) 0.462(3) 0.5486(14) 0.040(3) Uani 0.144(2) 1 d . U P B -4
H1D H 0.480913 0.392109 0.532411 0.048 Uiso 0.144(2) 1 d R U P B -4
C29D C 0.564(6) 0.336(2) 0.6631(16) 0.0239(16) Uani 0.144(2) 1 d . U P B -4
H29G H 0.552779 0.422307 0.675468 0.029 Uiso 0.144(2) 1 calc R U P B -4
H29H H 0.660534 0.323057 0.648653 0.029 Uiso 0.144(2) 1 calc R U P B -4
C30D C 0.4907(11) 0.3239(9) 0.6257(4) 0.0307(18) Uani 0.144(2) 1 d . U P B -4
H30G H 0.394346 0.307408 0.639103 0.037 Uiso 0.144(2) 1 calc R U P B -4
H30H H 0.526985 0.255735 0.602332 0.037 Uiso 0.144(2) 1 calc R U P B -4
C31D C 0.505(6) 0.458(4) 0.597(2) 0.038(4) Uani 0.144(2) 1 d . U P B -4
H31G H 0.460367 0.522650 0.619984 0.045 Uiso 0.144(2) 1 calc R U P B -4
H31H H 0.603108 0.477897 0.589033 0.045 Uiso 0.144(2) 1 calc R U P B -4
C32D C 0.3028(15) 0.439(2) 0.5545(8) 0.052(3) Uani 0.144(2) 1 d G U P B -4
C33D C 0.2374(15) 0.3386(18) 0.5367(8) 0.058(3) Uani 0.144(2) 1 d G U P B -4
H33D H 0.289451 0.272522 0.519391 0.070 Uiso 0.144(2) 1 calc R U P B -4
C34D C 0.0959(16) 0.3346(14) 0.5441(6) 0.070(3) Uani 0.144(2) 1 d G U P B -4
C35D C 0.0199(15) 0.4312(15) 0.5694(6) 0.071(3) Uani 0.144(2) 1 d G U P B -4
C36D C 0.085(2) 0.5318(15) 0.5872(5) 0.072(4) Uani 0.144(2) 1 d G U P B -4
H36D H 0.033354 0.597875 0.604531 0.087 Uiso 0.144(2) 1 calc R U P B -4
C37D C 0.227(2) 0.5359(18) 0.5798(5) 0.066(4) Uani 0.144(2) 1 d G U P B -4
H37D H 0.271546 0.604637 0.591980 0.079 Uiso 0.144(2) 1 calc R U P B -4
O13D O 0.018(2) 0.2383(15) 0.5314(6) 0.078(3) Uani 0.144(2) 1 d G U P B -4
O14D O -0.1150(15) 0.405(2) 0.5656(9) 0.076(4) Uani 0.144(2) 1 d G U P B -4
C38D C -0.1143(18) 0.278(2) 0.5527(8) 0.077(4) Uani 0.144(2) 1 d G U P B -4
H38G H -0.144883 0.228175 0.583726 0.092 Uiso 0.144(2) 1 calc R U P B -4
H38H H -0.178509 0.263992 0.527699 0.092 Uiso 0.144(2) 1 calc R U P B -4
O15D O 0.596(4) 0.453(2) 0.4420(11) 0.054(4) Uani 0.144(2) 1 d G U P B -4
O16D O 0.646(3) 0.277(2) 0.4841(9) 0.061(4) Uani 0.144(2) 1 d G U P B -4
C39D C 0.630(2) 0.3404(19) 0.4448(8) 0.058(3) Uani 0.144(2) 1 d G U P B -4
C40D C 0.650(5) 0.268(3) 0.3931(9) 0.062(5) Uani 0.144(2) 1 d G U P B -4
H40J H 0.587307 0.198220 0.395307 0.093 Uiso 0.144(2) 1 calc R U P B -4
H40K H 0.744299 0.235828 0.386240 0.093 Uiso 0.144(2) 1 calc R U P B -4
H40L H 0.632092 0.323403 0.365308 0.093 Uiso 0.144(2) 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
Si1 O1 1.615(2) . ?
Si1 O12 1.619(2) . ?
Si1 O4 1.624(2) . ?
Si1 C1 1.848(4) . ?
Si2 O1 1.620(2) . ?
Si2 O9 1.620(3) . ?
Si2 O2 1.623(2) . ?
Si2 C5 1.843(3) . ?
Si3 O3 1.619(2) . ?
Si3 O2 1.620(3) . ?
Si3 O10 1.621(3) . ?
Si3 C9 1.843(3) . ?
Si4 O3 1.618(2) . ?
Si4 O11 1.619(3) . ?
Si4 O4 1.624(3) . ?
Si4 C13 1.841(4) . ?
Si5 O5 1.615(3) . ?
Si5 O12 1.619(3) . ?
Si5 O8 1.621(3) . ?
Si5 C17 1.841(3) . ?
Si6 O9 1.615(3) . ?
Si6 O5 1.619(3) . ?
Si6 O6 1.621(3) . ?
Si6 C21 1.840(4) . ?
Si7 O10 1.618(3) . ?
Si7 O7 1.621(3) . ?
Si7 O6 1.629(3) . ?
Si7 C25 1.846(4) . ?
Si8 O11 1.615(3) . ?
Si8 O7 1.618(3) . ?
Si8 O8 1.619(3) . ?
Si8 C29B 1.80(3) . ?
Si8 C29A 1.80(3) . ?
C1 C2 1.540(5) . ?
C1 H1E 0.9900 . ?
C1 H1F 0.9900 . ?
C2 C4 1.517(5) . ?
C2 C3 1.520(5) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.532(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.516(5) . ?
C6 C8 1.528(5) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.532(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.525(5) . ?
C10 C11 1.526(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.540(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.518(5) . ?
C14 C16 1.522(5) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.532(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C20 1.524(6) . ?
C18 C19 1.532(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.535(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.500(6) . ?
C22 C24 1.528(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26A 1.521(8) . ?
C25 C26B 1.633(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C26A C27A 1.510(12) . ?
C26A C28A 1.534(10) . ?
C26A H26A 1.0000 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C26B C28B 1.496(18) . ?
C26B C27B 1.55(2) . ?
C26B H26B 1.0000 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
Pd1A O15A 1.980(11) . ?
Pd1A N1A 2.072(13) . ?
N1A C32A 1.446(14) . ?
N1A C31A 1.457(17) . ?
N1A H1A 1.0000 . ?
C29A C30A 1.50(3) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A C31A 1.554(15) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C37A 1.3899 . ?
C32A C33A 1.3901 . ?
C33A C34A 1.3901 . ?
C33A H33A 0.9500 . ?
C34A O13A 1.3548 . ?
C34A C35A 1.3902 . ?
C35A O14A 1.3474 . ?
C35A C36A 1.3902 . ?
C36A C37A 1.3896 . ?
C36A H36A 0.9500 . ?
C37A H37A 0.9500 . ?
O13A C38A 1.4382 . ?
O14A C38A 1.3864 . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
O15A C39A 1.30(2) . ?
O16A C39A 1.22(2) . ?
C39A C40A 1.52(3) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
Pd1B O15B 1.99(3) . ?
Pd1B N1B 2.02(3) . ?
N1B C31B 1.37(5) . ?
N1B C32B 1.41(4) . ?
N1B H1B 1.0000 . ?
C29B C30B 1.50(3) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.55(4) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C37B 1.3893 . ?
C32B C33B 1.3902 . ?
C33B C34B 1.3898 . ?
C33B H33B 0.9500 . ?
C34B O13B 1.3737 . ?
C34B C35B 1.3905 . ?
C35B O14B 1.3288 . ?
C35B C36B 1.3901 . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9500 . ?
C37B H37B 0.9500 . ?
O13B C38B 1.4530 . ?
O14B C38B 1.4405 . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
O16B C39B 1.2645 . ?
O15B C39B 1.2622 . ?
C39B C40B 1.5605 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
N1C C31C 1.42(2) . ?
N1C C32C 1.446(13) . ?
N1C H1C 0.9100 . ?
C29C C30C 1.63(5) . ?
C29C H29E 0.9900 . ?
C29C H29F 0.9900 . ?
C30C C31C 1.47(2) . ?
C30C H30E 0.9900 . ?
C30C H30F 0.9900 . ?
C31C H31E 0.9900 . ?
C31C H31F 0.9900 . ?
C32C C37C 1.3897 . ?
C32C C33C 1.3898 . ?
C33C C34C 1.3900 . ?
C33C H33C 0.9500 . ?
C34C O13C 1.3313 . ?
C34C C35C 1.3899 . ?
C35C O14C 1.2957 . ?
C35C C36C 1.3902 . ?
C36C C37C 1.3900 . ?
C36C H36C 0.9500 . ?
C37C H37C 0.9500 . ?
O13C C38C 1.4494 . ?
O14C C38C 1.5408 . ?
C38C H38E 0.9900 . ?
C38C H38F 0.9900 . ?
O15C C39C 1.261(19) . ?
O16C C39C 1.20(2) . ?
C39C C40C 1.51(2) . ?
C40C H40G 0.9800 . ?
C40C H40H 0.9800 . ?
C40C H40I 0.9800 . ?
N1D C32D 1.43(4) . ?
N1D C31D 1.47(6) . ?
N1D H1D 0.9100 . ?
C29D C30D 1.31(5) . ?
C29D H29G 0.9900 . ?
C29D H29H 0.9900 . ?
C30D C31D 1.63(5) . ?
C30D H30G 0.9900 . ?
C30D H30H 0.9900 . ?
C31D H31G 0.9900 . ?
C31D H31H 0.9900 . ?
C32D C33D 1.3900 . ?
C32D C37D 1.3902 . ?
C33D C34D 1.3900 . ?
C33D H33D 0.9500 . ?
C34D O13D 1.3767 . ?
C34D C35D 1.3907 . ?
C35D O14D 1.3894 . ?
C35D C36D 1.3901 . ?
C36D C37D 1.3899 . ?
C36D H36D 0.9500 . ?
C37D H37D 0.9500 . ?
O13D C38D 1.4087 . ?
O14D C38D 1.4115 . ?
C38D H38G 0.9900 . ?
C38D H38H 0.9900 . ?
O15D C39D 1.2614 . ?
O16D C39D 1.2636 . ?
C39D C40D 1.5615 . ?
C40D H40J 0.9800 . ?
C40D H40K 0.9800 . ?
C40D H40L 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
O1 Si1 O12 109.23(13) . . ?
O1 Si1 O4 108.24(13) . . ?
O12 Si1 O4 108.93(13) . . ?
O1 Si1 C1 108.72(14) . . ?
O12 Si1 C1 108.71(14) . . ?
O4 Si1 C1 112.96(15) . . ?
O1 Si2 O9 108.64(13) . . ?
O1 Si2 O2 109.27(13) . . ?
O9 Si2 O2 108.47(14) . . ?
O1 Si2 C5 112.33(15) . . ?
O9 Si2 C5 109.63(14) . . ?
O2 Si2 C5 108.43(14) . . ?
O3 Si3 O2 108.25(13) . . ?
O3 Si3 O10 108.88(14) . . ?
O2 Si3 O10 109.76(14) . . ?
O3 Si3 C9 112.41(14) . . ?
O2 Si3 C9 108.22(14) . . ?
O10 Si3 C9 109.29(15) . . ?
O3 Si4 O11 108.19(14) . . ?
O3 Si4 O4 110.27(13) . . ?
O11 Si4 O4 107.95(13) . . ?
O3 Si4 C13 107.84(14) . . ?
O11 Si4 C13 112.85(15) . . ?
O4 Si4 C13 109.73(15) . . ?
O5 Si5 O12 108.19(13) . . ?
O5 Si5 O8 109.45(14) . . ?
O12 Si5 O8 108.81(14) . . ?
O5 Si5 C17 111.57(15) . . ?
O12 Si5 C17 110.21(15) . . ?
O8 Si5 C17 108.57(14) . . ?
O9 Si6 O5 108.81(14) . . ?
O9 Si6 O6 108.63(13) . . ?
O5 Si6 O6 109.16(14) . . ?
O9 Si6 C21 111.54(16) . . ?
O5 Si6 C21 107.76(15) . . ?
O6 Si6 C21 110.90(17) . . ?
O10 Si7 O7 108.81(14) . . ?
O10 Si7 O6 108.48(14) . . ?
O7 Si7 O6 109.08(13) . . ?
O10 Si7 C25 110.86(16) . . ?
O7 Si7 C25 108.25(17) . . ?
O6 Si7 C25 111.31(18) . . ?
O11 Si8 O7 109.74(13) . . ?
O11 Si8 O8 109.31(14) . . ?
O7 Si8 O8 108.62(14) . . ?
O11 Si8 C29B 107.5(14) . . ?
O7 Si8 C29B 111.4(17) . . ?
O8 Si8 C29B 110.2(18) . . ?
O11 Si8 C29A 107.5(14) . . ?
O7 Si8 C29A 111.4(17) . . ?
O8 Si8 C29A 110.2(18) . . ?
Si1 O1 Si2 155.57(17) . . ?
Si3 O2 Si2 143.45(15) . . ?
Si4 O3 Si3 152.23(16) . . ?
Si4 O4 Si1 143.76(17) . . ?
Si5 O5 Si6 155.22(17) . . ?
Si6 O6 Si7 143.68(17) . . ?
Si8 O7 Si7 151.68(18) . . ?
Si8 O8 Si5 143.51(16) . . ?
Si6 O9 Si2 147.97(16) . . ?
Si7 O10 Si3 151.34(17) . . ?
Si8 O11 Si4 151.54(16) . . ?
Si1 O12 Si5 147.48(16) . . ?
C2 C1 Si1 116.0(2) . . ?
C2 C1 H1E 108.3 . . ?
Si1 C1 H1E 108.3 . . ?
C2 C1 H1F 108.3 . . ?
Si1 C1 H1F 108.3 . . ?
H1E C1 H1F 107.4 . . ?
C4 C2 C3 111.8(3) . . ?
C4 C2 C1 111.0(3) . . ?
C3 C2 C1 110.8(3) . . ?
C4 C2 H2 107.7 . . ?
C3 C2 H2 107.7 . . ?
C1 C2 H2 107.7 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Si2 117.9(2) . . ?
C6 C5 H5A 107.8 . . ?
Si2 C5 H5A 107.8 . . ?
C6 C5 H5B 107.8 . . ?
Si2 C5 H5B 107.8 . . ?
H5A C5 H5B 107.2 . . ?
C7 C6 C8 109.9(3) . . ?
C7 C6 C5 110.2(3) . . ?
C8 C6 C5 112.2(3) . . ?
C7 C6 H6 108.1 . . ?
C8 C6 H6 108.1 . . ?
C5 C6 H6 108.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Si3 116.8(2) . . ?
C10 C9 H9A 108.1 . . ?
Si3 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
Si3 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C12 C10 C11 109.3(3) . . ?
C12 C10 C9 112.0(3) . . ?
C11 C10 C9 110.6(3) . . ?
C12 C10 H10 108.3 . . ?
C11 C10 H10 108.3 . . ?
C9 C10 H10 108.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Si4 118.2(2) . . ?
C14 C13 H13A 107.8 . . ?
Si4 C13 H13A 107.8 . . ?
C14 C13 H13B 107.8 . . ?
Si4 C13 H13B 107.8 . . ?
H13A C13 H13B 107.1 . . ?
C15 C14 C16 110.1(3) . . ?
C15 C14 C13 111.1(3) . . ?
C16 C14 C13 110.8(3) . . ?
C15 C14 H14 108.2 . . ?
C16 C14 H14 108.2 . . ?
C13 C14 H14 108.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Si5 116.6(3) . . ?
C18 C17 H17A 108.1 . . ?
Si5 C17 H17A 108.1 . . ?
C18 C17 H17B 108.1 . . ?
Si5 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
C20 C18 C19 109.8(3) . . ?
C20 C18 C17 111.8(3) . . ?
C19 C18 C17 110.4(3) . . ?
C20 C18 H18 108.3 . . ?
C19 C18 H18 108.3 . . ?
C17 C18 H18 108.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Si6 119.4(3) . . ?
C22 C21 H21A 107.5 . . ?
Si6 C21 H21A 107.5 . . ?
C22 C21 H21B 107.5 . . ?
Si6 C21 H21B 107.5 . . ?
H21A C21 H21B 107.0 . . ?
C23 C22 C24 109.7(4) . . ?
C23 C22 C21 112.9(4) . . ?
C24 C22 C21 110.1(4) . . ?
C23 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
C21 C22 H22 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26A C25 Si7 118.7(4) . . ?
C26B C25 Si7 112.2(5) . . ?
C26A C25 H25A 107.6 . . ?
Si7 C25 H25A 107.6 . . ?
C26A C25 H25B 107.6 . . ?
Si7 C25 H25B 107.6 . . ?
H25A C25 H25B 107.1 . . ?
C26B C25 H25C 109.2 . . ?
Si7 C25 H25C 109.2 . . ?
C26B C25 H25D 109.2 . . ?
Si7 C25 H25D 109.2 . . ?
H25C C25 H25D 107.9 . . ?
C27A C26A C25 108.5(7) . . ?
C27A C26A C28A 110.8(7) . . ?
C25 C26A C28A 112.7(6) . . ?
C27A C26A H26A 108.3 . . ?
C25 C26A H26A 108.3 . . ?
C28A C26A H26A 108.3 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26A C28A H28A 109.5 . . ?
C26A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C26A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C28B C26B C27B 111.1(12) . . ?
C28B C26B C25 112.4(12) . . ?
C27B C26B C25 105.0(11) . . ?
C28B C26B H26B 109.4 . . ?
C27B C26B H26B 109.4 . . ?
C25 C26B H26B 109.4 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C26B C28B H28D 109.5 . . ?
C26B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C26B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
O15A Pd1A N1A 92.8(5) . . ?
C32A N1A C31A 112.9(11) . . ?
C32A N1A Pd1A 111.4(8) . . ?
C31A N1A Pd1A 115.7(9) . . ?
C32A N1A H1A 105.2 . . ?
C31A N1A H1A 105.2 . . ?
Pd1A N1A H1A 105.2 . . ?
C30A C29A Si8 122(3) . . ?
C30A C29A H29A 106.7 . . ?
Si8 C29A H29A 106.7 . . ?
C30A C29A H29B 106.7 . . ?
Si8 C29A H29B 106.7 . . ?
H29A C29A H29B 106.6 . . ?
C29A C30A C31A 106(2) . . ?
C29A C30A H30A 110.5 . . ?
C31A C30A H30A 110.5 . . ?
C29A C30A H30B 110.5 . . ?
C31A C30A H30B 110.5 . . ?
H30A C30A H30B 108.7 . . ?
N1A C31A C30A 111.2(11) . . ?
N1A C31A H31A 109.4 . . ?
C30A C31A H31A 109.4 . . ?
N1A C31A H31B 109.4 . . ?
C30A C31A H31B 109.4 . . ?
H31A C31A H31B 108.0 . . ?
C37A C32A C33A 120.0 . . ?
C37A C32A N1A 120.3(7) . . ?
C33A C32A N1A 119.7(7) . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
O13A C34A C33A 129.3 . . ?
O13A C34A C35A 110.6 . . ?
C33A C34A C35A 120.0 . . ?
O14A C35A C34A 108.0 . . ?
O14A C35A C36A 131.7 . . ?
C34A C35A C36A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C36A C37A C32A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C32A C37A H37A 120.0 . . ?
C34A O13A C38A 104.1 . . ?
C35A O14A C38A 107.3 . . ?
O14A C38A O13A 107.9 . . ?
O14A C38A H38A 110.1 . . ?
O13A C38A H38A 110.1 . . ?
O14A C38A H38B 110.1 . . ?
O13A C38A H38B 110.1 . . ?
H38A C38A H38B 108.4 . . ?
C39A O15A Pd1A 129.4(11) . . ?
O16A C39A O15A 127.2(19) . . ?
O16A C39A C40A 116.8(18) . . ?
O15A C39A C40A 115.9(17) . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
O15B Pd1B N1B 94.9(13) . . ?
C31B N1B C32B 110(3) . . ?
C31B N1B Pd1B 125(3) . . ?
C32B N1B Pd1B 111(2) . . ?
C31B N1B H1B 102.6 . . ?
C32B N1B H1B 102.6 . . ?
Pd1B N1B H1B 102.6 . . ?
C30B C29B Si8 122(3) . . ?
C30B C29B H29C 106.7 . . ?
Si8 C29B H29C 106.7 . . ?
C30B C29B H29D 106.7 . . ?
Si8 C29B H29D 106.7 . . ?
H29C C29B H29D 106.6 . . ?
C29B C30B C31B 117(3) . . ?
C29B C30B H30C 108.1 . . ?
C31B C30B H30C 108.1 . . ?
C29B C30B H30D 108.1 . . ?
C31B C30B H30D 108.1 . . ?
H30C C30B H30D 107.3 . . ?
N1B C31B C30B 112(3) . . ?
N1B C31B H31C 109.1 . . ?
C30B C31B H31C 109.1 . . ?
N1B C31B H31D 109.1 . . ?
C30B C31B H31D 109.1 . . ?
H31C C31B H31D 107.9 . . ?
C37B C32B C33B 120.0 . . ?
C37B C32B N1B 125(2) . . ?
C33B C32B N1B 114.3(19) . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
O13B C34B C33B 128.0 . . ?
O13B C34B C35B 111.9 . . ?
C33B C34B C35B 120.0 . . ?
O14B C35B C36B 136.7 . . ?
O14B C35B C34B 103.2 . . ?
C36B C35B C34B 120.0 . . ?
C37B C36B C35B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C32B C37B C36B 120.0 . . ?
C32B C37B H37B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C34B O13B C38B 107.5 . . ?
C35B O14B C38B 115.5 . . ?
O14B C38B O13B 99.4 . . ?
O14B C38B H38C 111.9 . . ?
O13B C38B H38C 111.9 . . ?
O14B C38B H38D 111.9 . . ?
O13B C38B H38D 111.9 . . ?
H38C C38B H38D 109.6 . . ?
C39B O15B Pd1B 122.8(14) . . ?
O15B C39B O16B 128.5 . . ?
O15B C39B C40B 115.9 . . ?
O16B C39B C40B 115.6 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C31C N1C C32C 119.2(12) . . ?
C31C N1C H1C 105.1 . . ?
C32C N1C H1C 98.1 . . ?
C30C C29C H29E 110.4 . . ?
Si8 C29C H29E 110.4 2_666 . ?
C30C C29C H29F 110.4 . . ?
Si8 C29C H29F 110.4 2_666 . ?
H29E C29C H29F 108.6 . . ?
C31C C30C C29C 109(2) . . ?
C31C C30C H30E 109.9 . . ?
C29C C30C H30E 109.9 . . ?
C31C C30C H30F 109.9 . . ?
C29C C30C H30F 109.9 . . ?
H30E C30C H30F 108.3 . . ?
N1C C31C C30C 114.4(12) . . ?
N1C C31C H31E 108.7 . . ?
C30C C31C H31E 108.7 . . ?
N1C C31C H31F 108.7 . . ?
C30C C31C H31F 108.7 . . ?
H31E C31C H31F 107.6 . . ?
C37C C32C C33C 120.0 . . ?
C37C C32C N1C 119.6(7) . . ?
C33C C32C N1C 120.4(7) . . ?
C32C C33C C34C 120.0 . . ?
C32C C33C H33C 120.0 . . ?
C34C C33C H33C 120.0 . . ?
O13C C34C C35C 111.3 . . ?
O13C C34C C33C 128.6 . . ?
C35C C34C C33C 120.0 . . ?
O14C C35C C34C 112.5 . . ?
O14C C35C C36C 127.6 . . ?
C34C C35C C36C 120.0 . . ?
C37C C36C C35C 120.0 . . ?
C37C C36C H36C 120.0 . . ?
C35C C36C H36C 120.0 . . ?
C32C C37C C36C 120.0 . . ?
C32C C37C H37C 120.0 . . ?
C36C C37C H37C 120.0 . . ?
C34C O13C C38C 106.0 . . ?
C35C O14C C38C 104.2 . . ?
O13C C38C O14C 104.8 . . ?
O13C C38C H38E 110.8 . . ?
O14C C38C H38E 110.8 . . ?
O13C C38C H38F 110.8 . . ?
O14C C38C H38F 110.8 . . ?
H38E C38C H38F 108.9 . . ?
O16C C39C O15C 123.7(19) . . ?
O16C C39C C40C 117.8(18) . . ?
O15C C39C C40C 118.2(15) . . ?
C39C C40C H40G 109.5 . . ?
C39C C40C H40H 109.5 . . ?
H40G C40C H40H 109.5 . . ?
C39C C40C H40I 109.5 . . ?
H40G C40C H40I 109.5 . . ?
H40H C40C H40I 109.5 . . ?
C32D N1D C31D 114(3) . . ?
C32D N1D H1D 101.6 . . ?
C31D N1D H1D 102.2 . . ?
C30D C29D H29G 107.7 . . ?
Si8 C29D H29G 107.7 2_666 . ?
C30D C29D H29H 107.7 . . ?
Si8 C29D H29H 107.7 2_666 . ?
H29G C29D H29H 107.1 . . ?
C29D C30D C31D 104(2) . . ?
C29D C30D H30G 111.0 . . ?
C31D C30D H30G 111.0 . . ?
C29D C30D H30H 111.0 . . ?
C31D C30D H30H 111.0 . . ?
H30G C30D H30H 109.0 . . ?
N1D C31D C30D 114(3) . . ?
N1D C31D H31G 108.8 . . ?
C30D C31D H31G 108.8 . . ?
N1D C31D H31H 108.8 . . ?
C30D C31D H31H 108.8 . . ?
H31G C31D H31H 107.7 . . ?
C33D C32D C37D 120.0 . . ?
C33D C32D N1D 128.1(19) . . ?
C37D C32D N1D 111.8(19) . . ?
C32D C33D C34D 120.0 . . ?
C32D C33D H33D 120.0 . . ?
C34D C33D H33D 120.0 . . ?
O13D C34D C33D 126.5 . . ?
O13D C34D C35D 113.4 . . ?
C33D C34D C35D 120.0 . . ?
O14D C35D C36D 134.5 . . ?
O14D C35D C34D 105.2 . . ?
C36D C35D C34D 120.0 . . ?
C37D C36D C35D 120.0 . . ?
C37D C36D H36D 120.0 . . ?
C35D C36D H36D 120.0 . . ?
C36D C37D C32D 120.0 . . ?
C36D C37D H37D 120.0 . . ?
C32D C37D H37D 120.0 . . ?
C34D O13D C38D 102.0 . . ?
C35D O14D C38D 105.3 . . ?
O13D C38D O14D 110.2 . . ?
O13D C38D H38G 109.6 . . ?
O14D C38D H38G 109.6 . . ?
O13D C38D H38H 109.6 . . ?
O14D C38D H38H 109.6 . . ?
H38G C38D H38H 108.1 . . ?
O15D C39D O16D 128.7 . . ?
O15D C39D C40D 115.7 . . ?
O16D C39D C40D 115.6 . . ?
C39D C40D H40J 109.5 . . ?
C39D C40D H40K 109.5 . . ?
H40J C40D H40K 109.5 . . ?
C39D C40D H40L 109.5 . . ?
H40J C40D H40L 109.5 . . ?
H40K C40D H40L 109.5 . . ?

_refine_diff_density_max         0.824
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.077

