#------------------------------------------------------------------------------
#$Date: 2021-09-11 01:57:21 +0300 (Sat, 11 Sep 2021) $
#$Revision: 269093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/82/7708271.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7708271
loop_
_publ_author_name
'Lim, Sangwoo'
'Moon, Heehun'
'Kim, Dongwon'
'Jung, Ok-Sang'
_publ_section_title
;
 Trimetallic coordination cage formation for nitrate encapsulation:
 transformation of kinetic into thermodynamic products
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02691G
_journal_year                    2021
_chemical_formula_sum            'C102 H156 N18 O18 Pd3 Si12'
_chemical_formula_weight         2578.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-19 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.5032(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.8015(19)
_cell_length_b                   21.405(3)
_cell_length_c                   26.184(3)
_cell_measurement_reflns_used    9457
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.54
_cell_measurement_theta_min      2.21
_cell_volume                     9413(2)
_computing_cell_refinement       'Bruker APEX software'
_computing_data_collection       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            213366
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         0.778
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.910
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.280
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1090
_refine_ls_number_reflns         21099
_refine_ls_number_restraints     2155
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1443
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1236P)²+28.1152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2232
_refine_ls_wR_factor_ref         0.2964
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12335
_reflns_number_total             21099
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02691g2.cif
_cod_data_source_block           Pd3L6_NO3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        9413.5(19)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7708271
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.855
_shelx_estimated_absorpt_t_max   0.895
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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 1.02663(4) 0.250000 0.12529(2) 0.0517(2) Uani 1 2 d S TU P . .
Pd2 Pd 0.87772(4) 0.250000 0.40341(2) 0.0531(2) Uani 1 2 d S TU P . .
Pd3 Pd 0.61529(4) 0.250000 0.18765(3) 0.0609(2) Uani 1 2 d S TU P . .
N4 N 0.8696(4) 0.250000 0.2450(3) 0.0526(17) Uani 1 2 d DS TU P . .
O5 O 0.9243(5) 0.250000 0.2151(3) 0.093(3) Uani 1 2 d DS TU P . .
O6 O 0.8856(6) 0.250000 0.2902(2) 0.088(2) Uani 1 2 d DS TU P . .
O7 O 0.8025(5) 0.250000 0.2296(5) 0.121(4) Uani 1 2 d DS TU P . .
N8 N 0.9016(5) 0.4446(5) 0.2498(3) 0.086(2) Uani 1 1 d . U . . .
O9 O 0.8727(7) 0.3949(4) 0.2483(4) 0.164(4) Uani 1 1 d . U . . .
O10 O 0.8609(6) 0.4872(5) 0.2367(5) 0.198(5) Uani 1 1 d . U . . .
O11 O 0.9691(5) 0.4568(5) 0.2638(3) 0.129(3) Uani 1 1 d . U . . .
N12 N 0.3749(8) 0.250000 0.1391(6) 0.105(5) Uani 0.669(12) 2 d DS TU P . .
O13 O 0.3510(14) 0.250000 0.1830(8) 0.257(11) Uani 0.669(12) 2 d DS TU P . .
O14 O 0.3241(7) 0.250000 0.1073(5) 0.090(4) Uani 0.669(12) 2 d DS TU P . .
O15 O 0.4409(6) 0.250000 0.1408(5) 0.116(5) Uani 0.669(12) 2 d DS TU P . .
N21 N 0.6191(18) 0.123(2) 0.5838(19) 0.127(6) Uani 0.277(11) 1 d D U P A 1
O22 O 0.6792(16) 0.1344(15) 0.6094(12) 0.122(7) Uani 0.277(11) 1 d D U P A 1
O23 O 0.618(2) 0.0808(15) 0.5555(11) 0.130(8) Uani 0.277(11) 1 d D U P A 1
O24 O 0.5601(17) 0.1409(19) 0.6001(15) 0.168(9) Uani 0.277(11) 1 d D U P A 1
N21A N 0.580(2) 0.750000 0.1012(14) 0.178(11) Uani 0.408(16) 2 d DS TU P B 1
O22A O 0.652(2) 0.750000 0.0993(15) 0.187(12) Uani 0.408(16) 2 d DS TU P B 1
O23A O 0.538(2) 0.750000 0.0650(14) 0.186(13) Uani 0.408(16) 2 d DS TU P B 1
O24A O 0.557(2) 0.750000 0.1423(14) 0.190(11) Uani 0.408(16) 2 d DS TU P B 1
N25 N 0.623(3) 0.1089(17) 0.5940(13) 0.132(6) Uani 0.277(11) 1 d D U P C 2
O26 O 0.6197(18) 0.1030(15) 0.6402(11) 0.139(8) Uani 0.277(11) 1 d D U P C 2
O27 O 0.669(2) 0.0863(18) 0.5663(12) 0.130(8) Uani 0.277(11) 1 d D U P C 2
O28 O 0.611(3) 0.1601(16) 0.5821(14) 0.149(7) Uani 0.277(11) 1 d D U P C 2
N25A N 0.647(3) 0.750000 0.1408(19) 0.179(12) Uani 0.267(15) 2 d DS TU P D 2
O26A O 0.626(3) 0.750000 0.1847(18) 0.168(15) Uani 0.267(15) 2 d DS TU P D 2
O27A O 0.715(3) 0.750000 0.132(2) 0.203(17) Uani 0.267(15) 2 d DS TU P D 2
O28A O 0.600(3) 0.750000 0.1083(19) 0.178(12) Uani 0.267(15) 2 d DS TU P D 2
N16 N 0.661(2) 0.1411(16) 0.585(2) 0.131(7) Uani 0.276(12) 1 d D U P E 3
O17 O 0.664(2) 0.1965(14) 0.5951(14) 0.161(9) Uani 0.276(12) 1 d D U P E 3
O18 O 0.7069(18) 0.1169(16) 0.5596(12) 0.129(7) Uani 0.276(12) 1 d D U P E 3
O19 O 0.603(2) 0.1137(18) 0.5906(17) 0.122(7) Uani 0.276(12) 1 d D U P E 3
Si1A Si 1.27223(16) 0.46716(14) 0.22488(10) 0.0933(8) Uani 1 1 d . U . . .
C2A C 1.3027(8) 0.5208(6) 0.1729(4) 0.139(5) Uani 1 1 d . U . . .
H2AA H 1.329821 0.496879 0.146599 0.208 Uiso 1 1 calc R U . . .
H2AB H 1.255420 0.541057 0.157740 0.208 Uiso 1 1 calc R U . . .
H2AC H 1.338916 0.552669 0.187019 0.208 Uiso 1 1 calc R U . . .
C3A C 1.3600(6) 0.4215(7) 0.2514(4) 0.130(4) Uani 1 1 d . U . . .
H3AA H 1.384575 0.398141 0.223713 0.194 Uiso 1 1 calc R U . . .
H3AB H 1.399166 0.450430 0.266628 0.194 Uiso 1 1 calc R U . . .
H3AC H 1.342018 0.392375 0.277476 0.194 Uiso 1 1 calc R U . . .
Si4A Si 1.14947(17) 0.47894(12) 0.42664(9) 0.0834(7) Uani 1 1 d . U . . .
C5A C 1.2422(7) 0.4424(6) 0.4534(5) 0.133(4) Uani 1 1 d . U . . .
H5AA H 1.262819 0.412421 0.428746 0.199 Uiso 1 1 calc R U . . .
H5AB H 1.282130 0.474842 0.460348 0.199 Uiso 1 1 calc R U . . .
H5AC H 1.230321 0.420600 0.485262 0.199 Uiso 1 1 calc R U . . .
C6A C 1.1115(8) 0.5349(5) 0.4732(4) 0.127(4) Uani 1 1 d . U . . .
H6AA H 1.062686 0.554298 0.459369 0.190 Uiso 1 1 calc R U . . .
H6AB H 1.099810 0.512966 0.505013 0.190 Uiso 1 1 calc R U . . .
H6AC H 1.151619 0.567207 0.480099 0.190 Uiso 1 1 calc R U . . .
C7A C 1.2209(6) 0.5136(4) 0.2743(3) 0.093(3) Uani 1 1 d . U . . .
H7AA H 1.249735 0.553547 0.279379 0.111 Uiso 1 1 calc R U . . .
H7AB H 1.166466 0.523621 0.261488 0.111 Uiso 1 1 calc R U . . .
C8A C 1.2150(5) 0.4804(4) 0.3268(3) 0.083(2) Uani 1 1 d . U . . .
H8AA H 1.190906 0.438616 0.321696 0.100 Uiso 1 1 calc R U . . .
H8AB H 1.269140 0.474615 0.341826 0.100 Uiso 1 1 calc R U . . .
C9A C 1.1650(6) 0.5176(4) 0.3638(3) 0.085(2) Uani 1 1 d . U . . .
H9AA H 1.112362 0.525893 0.347396 0.102 Uiso 1 1 calc R U . . .
H9AB H 1.191157 0.558473 0.370084 0.102 Uiso 1 1 calc R U . . .
N10A N 1.09736(19) 0.31699(17) 0.15464(13) 0.0511(12) Uani 1 1 d G U . . .
C11A C 1.07608(19) 0.3491(2) 0.19835(14) 0.0636(17) Uani 1 1 d G U . . .
H11A H 1.027069 0.340055 0.214052 0.076 Uiso 1 1 calc R U . . .
C12A C 1.1265(3) 0.3945(2) 0.21908(15) 0.0706(19) Uani 1 1 d G U . . .
H12A H 1.111962 0.416458 0.248951 0.085 Uiso 1 1 calc R U . . .
C13A C 1.1982(2) 0.4078(2) 0.19610(17) 0.0677(18) Uani 1 1 d G U . . .
C14A C 1.2195(2) 0.3756(2) 0.15239(16) 0.0691(19) Uani 1 1 d G U . . .
H14A H 1.268501 0.384691 0.136685 0.083 Uiso 1 1 calc R U . . .
C15A C 1.1691(2) 0.3302(2) 0.13166(13) 0.0616(17) Uani 1 1 d G U . . .
H15A H 1.183609 0.308287 0.101785 0.074 Uiso 1 1 calc R U . . .
N16A N 0.9606(2) 0.31737(16) 0.40829(13) 0.0485(11) Uani 1 1 d G U . . .
C17A C 0.9816(2) 0.3516(2) 0.36562(10) 0.0571(16) Uani 1 1 d G U . . .
H17A H 0.957738 0.342489 0.333174 0.069 Uiso 1 1 calc R U . . .
C18A C 1.0375(3) 0.3993(2) 0.37041(13) 0.0663(18) Uani 1 1 d G U . . .
H18A H 1.051849 0.422707 0.341241 0.080 Uiso 1 1 calc R U . . .
C19A C 1.0724(3) 0.41267(19) 0.41787(16) 0.0636(17) Uani 1 1 d G U . . .
C20A C 1.0513(3) 0.3784(2) 0.46055(12) 0.0696(19) Uani 1 1 d G U . . .
H20A H 1.075178 0.387553 0.492991 0.083 Uiso 1 1 calc R U . . .
C21A C 0.9954(3) 0.33075(19) 0.45576(11) 0.0605(17) Uani 1 1 d G U . . .
H21A H 0.981067 0.307335 0.484926 0.073 Uiso 1 1 calc R U . . .
Si1C Si 0.6063(5) 0.4837(4) 0.3870(4) 0.089(2) Uani 0.5 1 d D U P F -1
C2C C 0.6398(18) 0.5386(13) 0.3370(10) 0.205(12) Uani 0.5 1 d D U P F -1
H2C1 H 0.642703 0.516456 0.304335 0.307 Uiso 0.5 1 calc R U P F -1
H2C2 H 0.601849 0.573180 0.333622 0.307 Uiso 0.5 1 calc R U P F -1
H2C3 H 0.692491 0.554972 0.346696 0.307 Uiso 0.5 1 calc R U P F -1
C3C C 0.604(2) 0.5327(14) 0.4447(9) 0.165(13) Uani 0.5 1 d D U P F -1
H3C1 H 0.587069 0.507533 0.473666 0.248 Uiso 0.5 1 calc R U P F -1
H3C2 H 0.657785 0.549265 0.452183 0.248 Uiso 0.5 1 calc R U P F -1
H3C3 H 0.567142 0.567473 0.439109 0.248 Uiso 0.5 1 calc R U P F -1
Si4C Si 0.4665(3) 0.2414(9) 0.42273(16) 0.105(3) Uani 0.5 1 d D U P F -1
C5C C 0.5452(9) 0.2223(10) 0.4706(6) 0.117(8) Uani 0.5 1 d D U P F -1
H5CA H 0.585529 0.255444 0.471150 0.175 Uiso 0.5 1 calc R U P F -1
H5CB H 0.521921 0.218825 0.504352 0.175 Uiso 0.5 1 calc R U P F -1
H5CC H 0.570154 0.182541 0.461593 0.175 Uiso 0.5 1 calc R U P F -1
C6C C 0.3897(11) 0.1795(12) 0.4209(10) 0.126(8) Uani 0.5 1 d D U P F -1
H6CA H 0.348261 0.190238 0.395374 0.189 Uiso 0.5 1 calc R U P F -1
H6CB H 0.414231 0.139656 0.411815 0.189 Uiso 0.5 1 calc R U P F -1
H6CC H 0.365998 0.175941 0.454573 0.189 Uiso 0.5 1 calc R U P F -1
C7C C 0.5276(16) 0.4334(12) 0.4165(13) 0.167(7) Uani 0.5 1 d D U P F -1
H7C1 H 0.517672 0.462665 0.444928 0.200 Uiso 0.5 1 calc R U P F -1
H7C2 H 0.485530 0.444506 0.390860 0.200 Uiso 0.5 1 calc R U P F -1
C8C C 0.4802(14) 0.3792(9) 0.4397(9) 0.132(6) Uani 0.5 1 d D U P F -1
H8C1 H 0.522887 0.362582 0.462605 0.159 Uiso 0.5 1 calc R U P F -1
H8C2 H 0.447030 0.404347 0.462719 0.159 Uiso 0.5 1 calc R U P F -1
C9C C 0.4281(12) 0.3211(8) 0.4374(10) 0.118(6) Uani 0.5 1 d D U P F -1
H9C1 H 0.385072 0.329810 0.411841 0.142 Uiso 0.5 1 calc R U P F -1
H9C2 H 0.402460 0.318075 0.470896 0.142 Uiso 0.5 1 calc R U P F -1
N10C N 0.7976(10) 0.3243(7) 0.3954(6) 0.055(5) Uani 0.5 1 d G U P F -1
C11C C 0.7632(10) 0.3452(7) 0.4400(5) 0.050(4) Uani 0.5 1 d G U P F -1
H11C H 0.777031 0.326132 0.471798 0.060 Uiso 0.5 1 calc R U P F -1
C12C C 0.7085(9) 0.3939(7) 0.4381(5) 0.063(5) Uani 0.5 1 d G U P F -1
H12C H 0.684989 0.408173 0.468587 0.076 Uiso 0.5 1 calc R U P F -1
C13C C 0.6883(8) 0.4218(6) 0.3916(6) 0.066(4) Uani 0.5 1 d DG U P F -1
C14C C 0.7227(10) 0.4009(7) 0.3470(5) 0.076(5) Uani 0.5 1 d G U P F -1
H14C H 0.708831 0.419985 0.315262 0.091 Uiso 0.5 1 calc R U P F -1
C15C C 0.7774(11) 0.3522(7) 0.3489(5) 0.070(6) Uani 0.5 1 d G U P F -1
H15C H 0.800874 0.337944 0.318472 0.083 Uiso 0.5 1 calc R U P F -1
N16C N 0.5743(3) 0.2513(8) 0.25887(16) 0.059(2) Uani 0.5 1 d G U P F -1
C17C C 0.6242(3) 0.2381(7) 0.3007(2) 0.057(4) Uani 0.5 1 d G U P F -1
H17C H 0.679220 0.230574 0.295938 0.069 Uiso 0.5 1 calc R U P F -1
C18C C 0.5935(4) 0.2360(7) 0.3494(2) 0.067(4) Uani 0.5 1 d G U P F -1
H18C H 0.627616 0.226990 0.378028 0.080 Uiso 0.5 1 calc R U P F -1
C19C C 0.5130(4) 0.2470(10) 0.35640(19) 0.078(3) Uani 0.5 1 d DG U P F -1
C20C C 0.4631(3) 0.2602(9) 0.3146(3) 0.068(4) Uani 0.5 1 d G U P F -1
H20C H 0.408107 0.267714 0.319329 0.082 Uiso 0.5 1 calc R U P F -1
C21C C 0.4938(3) 0.2623(8) 0.2658(2) 0.057(4) Uani 0.5 1 d G U P F -1
H21C H 0.459709 0.271298 0.237239 0.068 Uiso 0.5 1 calc R U P F -1
Si1E Si 0.7861(6) 0.0378(4) 0.0158(4) 0.105(3) Uani 0.5 1 d D U P F -1
C2E C 0.8419(14) -0.0078(13) -0.0312(9) 0.134(9) Uani 0.5 1 d D U P F -1
H2EA H 0.879412 -0.035629 -0.013195 0.201 Uiso 0.5 1 calc R U P F -1
H2EB H 0.804591 -0.032612 -0.052216 0.201 Uiso 0.5 1 calc R U P F -1
H2EC H 0.871221 0.020777 -0.053104 0.201 Uiso 0.5 1 calc R U P F -1
C3E C 0.759(3) -0.0220(14) 0.0643(11) 0.206(13) Uani 0.5 1 d D U P F -1
H3EA H 0.729125 -0.002189 0.091407 0.309 Uiso 0.5 1 calc R U P F -1
H3EB H 0.726967 -0.054803 0.047969 0.309 Uiso 0.5 1 calc R U P F -1
H3EC H 0.808131 -0.040535 0.079151 0.309 Uiso 0.5 1 calc R U P F -1
Si4E Si 0.7144(4) 0.2571(8) -0.05818(15) 0.120(3) Uani 0.5 1 d D U P F -1
C5E C 0.8205(7) 0.2776(13) -0.0630(8) 0.157(10) Uani 0.5 1 d D U P F -1
H5EA H 0.853188 0.245808 -0.045575 0.235 Uiso 0.5 1 calc R U P F -1
H5EB H 0.834485 0.279637 -0.099057 0.235 Uiso 0.5 1 calc R U P F -1
H5EC H 0.830191 0.318353 -0.046917 0.235 Uiso 0.5 1 calc R U P F -1
C6E C 0.6485(14) 0.3147(12) -0.0901(9) 0.141(9) Uani 0.5 1 d D U P F -1
H6EA H 0.592954 0.301863 -0.086539 0.211 Uiso 0.5 1 calc R U P F -1
H6EB H 0.656673 0.355724 -0.074228 0.211 Uiso 0.5 1 calc R U P F -1
H6EC H 0.660967 0.317007 -0.126368 0.211 Uiso 0.5 1 calc R U P F -1
C7E C 0.7158(11) 0.0899(9) -0.0193(7) 0.122(6) Uani 0.5 1 d D U P F -1
H7EA H 0.670158 0.064770 -0.032269 0.146 Uiso 0.5 1 calc R U P F -1
H7EB H 0.694986 0.121112 0.004905 0.146 Uiso 0.5 1 calc R U P F -1
C8E C 0.7518(15) 0.1237(11) -0.0633(9) 0.147(7) Uani 0.5 1 d D U P F -1
H8EA H 0.804794 0.139563 -0.052007 0.177 Uiso 0.5 1 calc R U P F -1
H8EB H 0.760429 0.093134 -0.090978 0.177 Uiso 0.5 1 calc R U P F -1
C9E C 0.7048(17) 0.1775(8) -0.0853(10) 0.136(7) Uani 0.5 1 d D U P F -1
H9EA H 0.647856 0.165870 -0.083919 0.164 Uiso 0.5 1 calc R U P F -1
H9EB H 0.717752 0.180478 -0.121864 0.164 Uiso 0.5 1 calc R U P F -1
N10E N 0.9600(12) 0.1864(9) 0.0895(6) 0.053(4) Uani 0.5 1 d G U P F -1
C11E C 0.9008(12) 0.1595(8) 0.1184(5) 0.047(4) Uani 0.5 1 d G U P F -1
H11E H 0.894490 0.172030 0.152867 0.057 Uiso 0.5 1 calc R U P F -1
C12E C 0.8509(10) 0.1144(8) 0.0968(6) 0.065(5) Uani 0.5 1 d G U P F -1
H12E H 0.810427 0.096007 0.116572 0.078 Uiso 0.5 1 calc R U P F -1
C13E C 0.8602(10) 0.0961(7) 0.0464(6) 0.073(5) Uani 0.5 1 d DG U P F -1
C14E C 0.9194(12) 0.1230(9) 0.0175(5) 0.091(7) Uani 0.5 1 d G U P F -1
H14E H 0.925689 0.110544 -0.016955 0.109 Uiso 0.5 1 calc R U P F -1
C15E C 0.9693(11) 0.1682(10) 0.0391(6) 0.088(7) Uani 0.5 1 d G U P F -1
H15E H 1.009753 0.186567 0.019339 0.106 Uiso 0.5 1 calc R U P F -1
N16E N 0.6498(4) 0.2525(10) 0.11496(17) 0.065(2) Uani 0.5 1 d G U P F -1
C17E C 0.7282(3) 0.2407(10) 0.1020(2) 0.058(4) Uani 0.5 1 d G U P F -1
H17E H 0.767590 0.233856 0.128092 0.069 Uiso 0.5 1 calc R U P F -1
C18E C 0.7488(4) 0.2391(10) 0.0510(3) 0.071(5) Uani 0.5 1 d G U P F -1
H18E H 0.802287 0.231063 0.042156 0.085 Uiso 0.5 1 calc R U P F -1
C19E C 0.6911(5) 0.2492(11) 0.01286(17) 0.085(3) Uani 0.5 1 d DG U P F -1
C20E C 0.6128(5) 0.2609(9) 0.0258(2) 0.077(5) Uani 0.5 1 d G U P F -1
H20E H 0.573329 0.267809 -0.000270 0.092 Uiso 0.5 1 calc R U P F -1
C21E C 0.5922(3) 0.2626(9) 0.0768(3) 0.074(5) Uani 0.5 1 d G U P F -1
H21E H 0.538631 0.270602 0.085665 0.089 Uiso 0.5 1 calc R U P F -1
Si1G Si 0.8127(7) 0.4871(5) 0.0232(5) 0.117(3) Uani 0.5 1 d D U P F -1
C2G C 0.746(2) 0.4483(13) -0.0243(12) 0.208(13) Uani 0.5 1 d D U P F -1
H2GA H 0.705161 0.424429 -0.006528 0.312 Uiso 0.5 1 calc R U P F -1
H2GB H 0.719823 0.479984 -0.046086 0.312 Uiso 0.5 1 calc R U P F -1
H2GC H 0.776779 0.420049 -0.045475 0.312 Uiso 0.5 1 calc R U P F -1
C3G C 0.8863(15) 0.5305(14) -0.0143(10) 0.157(11) Uani 0.5 1 d D U P F -1
H3GA H 0.923642 0.552160 0.008933 0.235 Uiso 0.5 1 calc R U P F -1
H3GB H 0.915580 0.501196 -0.035621 0.235 Uiso 0.5 1 calc R U P F -1
H3GC H 0.858623 0.561132 -0.036233 0.235 Uiso 0.5 1 calc R U P F -1
Si4G Si 0.6162(8) 0.5623(5) 0.1748(4) 0.119(3) Uani 0.5 1 d D U P F -1
C5G C 0.576(2) 0.5955(17) 0.2344(8) 0.204(13) Uani 0.5 1 d D U P F -1
H5GA H 0.533752 0.568334 0.246774 0.305 Uiso 0.5 1 calc R U P F -1
H5GB H 0.618871 0.598413 0.260444 0.305 Uiso 0.5 1 calc R U P F -1
H5GC H 0.554415 0.637233 0.227437 0.305 Uiso 0.5 1 calc R U P F -1
C6G C 0.5295(15) 0.5761(16) 0.1304(10) 0.186(12) Uani 0.5 1 d D U P F -1
H6GA H 0.480015 0.567891 0.148289 0.279 Uiso 0.5 1 calc R U P F -1
H6GB H 0.529966 0.619508 0.118660 0.279 Uiso 0.5 1 calc R U P F -1
H6GC H 0.532876 0.547985 0.101004 0.279 Uiso 0.5 1 calc R U P F -1
C7G C 0.7246(15) 0.5021(17) 0.0636(13) 0.155(8) Uani 0.5 1 d D U P F -1
H7GA H 0.678229 0.517090 0.042901 0.186 Uiso 0.5 1 calc R U P F -1
H7GB H 0.709300 0.464412 0.082904 0.186 Uiso 0.5 1 calc R U P F -1
C8G C 0.7572(17) 0.5523(15) 0.0983(13) 0.184(8) Uani 0.5 1 d D U P F -1
H8GA H 0.783426 0.584715 0.077681 0.221 Uiso 0.5 1 calc R U P F -1
H8GB H 0.797779 0.534048 0.121994 0.221 Uiso 0.5 1 calc R U P F -1
C9G C 0.6924(16) 0.5818(14) 0.1286(11) 0.164(7) Uani 0.5 1 d D U P F -1
H9GA H 0.660444 0.603124 0.101487 0.196 Uiso 0.5 1 calc R U P F -1
H9GB H 0.721663 0.615907 0.146463 0.196 Uiso 0.5 1 calc R U P F -1
N10G N 0.9544(11) 0.3210(7) 0.0995(5) 0.041(4) Uani 0.5 1 d G U P F -1
C11G C 0.8973(12) 0.3526(8) 0.1270(5) 0.061(5) Uani 0.5 1 d G U P F -1
H11G H 0.885967 0.339812 0.160761 0.073 Uiso 0.5 1 calc R U P F -1
C12G C 0.8568(10) 0.4029(8) 0.1050(6) 0.072(5) Uani 0.5 1 d G U P F -1
H12G H 0.817767 0.424494 0.123829 0.087 Uiso 0.5 1 calc R U P F -1
C13G C 0.8734(10) 0.4216(6) 0.0556(6) 0.074(5) Uani 0.5 1 d DG U P F -1
C14G C 0.9305(10) 0.3900(7) 0.0281(5) 0.058(4) Uani 0.5 1 d G U P F -1
H14G H 0.941807 0.402796 -0.005665 0.069 Uiso 0.5 1 calc R U P F -1
C15G C 0.9710(9) 0.3397(7) 0.0501(5) 0.042(3) Uani 0.5 1 d G U P F -1
H15G H 1.010009 0.318114 0.031267 0.051 Uiso 0.5 1 calc R U P F -1
N16G N 0.6090(11) 0.3443(6) 0.1876(8) 0.060(5) Uani 0.5 1 d G U P F -1
C17G C 0.5413(9) 0.3800(9) 0.1775(8) 0.075(6) Uani 0.5 1 d G U P F -1
H17G H 0.491807 0.360114 0.170139 0.090 Uiso 0.5 1 calc R U P F -1
C18G C 0.5461(12) 0.4448(9) 0.1783(8) 0.090(6) Uani 0.5 1 d G U P F -1
H18G H 0.499787 0.469247 0.171373 0.108 Uiso 0.5 1 calc R U P F -1
C19G C 0.6185(15) 0.4740(6) 0.1891(9) 0.086(6) Uani 0.5 1 d DG U P F -1
C20G C 0.6862(12) 0.4383(8) 0.1992(8) 0.058(5) Uani 0.5 1 d G U P F -1
H20G H 0.735699 0.458156 0.206613 0.070 Uiso 0.5 1 calc R U P F -1
C21G C 0.6815(10) 0.3734(8) 0.1985(8) 0.043(4) Uani 0.5 1 d G U P F -1
H21G H 0.727721 0.349022 0.205379 0.051 Uiso 0.5 1 calc R U P F -1
Si1I Si 0.5817(5) 0.0442(4) 0.3930(3) 0.088(2) Uani 0.5 1 d D U P F -1
C2I C 0.4918(8) 0.0941(8) 0.3886(7) 0.100(6) Uani 0.5 1 d D U P F -1
H2I1 H 0.492469 0.118575 0.356982 0.150 Uiso 0.5 1 calc R U P F -1
H2I2 H 0.444106 0.067667 0.388435 0.150 Uiso 0.5 1 calc R U P F -1
H2I3 H 0.491129 0.122347 0.417993 0.150 Uiso 0.5 1 calc R U P F -1
C3I C 0.5771(15) -0.0003(11) 0.4525(7) 0.101(7) Uani 0.5 1 d D U P F -1
H3I1 H 0.582019 0.028259 0.481650 0.152 Uiso 0.5 1 calc R U P F -1
H3I2 H 0.526134 -0.022443 0.453645 0.152 Uiso 0.5 1 calc R U P F -1
H3I3 H 0.620818 -0.030691 0.454129 0.152 Uiso 0.5 1 calc R U P F -1
Si4I Si 0.6158(7) -0.0618(5) 0.1987(4) 0.118(3) Uani 0.5 1 d D U P F -1
C5I C 0.7146(10) -0.0967(10) 0.2035(12) 0.146(9) Uani 0.5 1 d D U P F -1
H5I1 H 0.751420 -0.067521 0.220745 0.219 Uiso 0.5 1 calc R U P F -1
H5I2 H 0.712154 -0.135531 0.223261 0.219 Uiso 0.5 1 calc R U P F -1
H5I3 H 0.733466 -0.105815 0.169229 0.219 Uiso 0.5 1 calc R U P F -1
C6I C 0.5273(12) -0.0978(11) 0.1698(12) 0.137(9) Uani 0.5 1 d D U P F -1
H6I1 H 0.482102 -0.069104 0.172215 0.206 Uiso 0.5 1 calc R U P F -1
H6I2 H 0.536761 -0.106963 0.133786 0.206 Uiso 0.5 1 calc R U P F -1
H6I3 H 0.515449 -0.136680 0.187819 0.206 Uiso 0.5 1 calc R U P F -1
C7I C 0.5744(15) 0.0050(10) 0.3302(6) 0.122(6) Uani 0.5 1 d D U P F -1
H7I1 H 0.540157 0.036027 0.312192 0.146 Uiso 0.5 1 calc R U P F -1
H7I2 H 0.628527 0.014665 0.318349 0.146 Uiso 0.5 1 calc R U P F -1
C8I C 0.557(2) -0.0502(12) 0.2963(12) 0.191(8) Uani 0.5 1 d D U P F -1
H8I1 H 0.531547 -0.082040 0.317818 0.229 Uiso 0.5 1 calc R U P F -1
H8I2 H 0.516113 -0.036427 0.270822 0.229 Uiso 0.5 1 calc R U P F -1
C9I C 0.620(2) -0.0834(16) 0.2671(6) 0.186(8) Uani 0.5 1 d D U P F -1
H9I1 H 0.612527 -0.129123 0.270425 0.223 Uiso 0.5 1 calc R U P F -1
H9I2 H 0.673095 -0.072744 0.281852 0.223 Uiso 0.5 1 calc R U P F -1
N10I N 0.7924(10) 0.1878(8) 0.4029(6) 0.046(4) Uani 0.5 1 d G U P F -1
C11I C 0.7557(11) 0.1684(9) 0.4471(5) 0.076(6) Uani 0.5 1 d G U P F -1
H11I H 0.772342 0.185046 0.479277 0.091 Uiso 0.5 1 calc R U P F -1
C12I C 0.6948(10) 0.1245(8) 0.4443(4) 0.075(5) Uani 0.5 1 d G U P F -1
H12I H 0.669788 0.111142 0.474523 0.090 Uiso 0.5 1 calc R U P F -1
C13I C 0.6705(7) 0.1000(6) 0.3972(6) 0.062(4) Uani 0.5 1 d DG U P F -1
C14I C 0.7071(8) 0.1195(6) 0.3530(4) 0.055(4) Uani 0.5 1 d G U P F -1
H14I H 0.690545 0.102852 0.320809 0.067 Uiso 0.5 1 calc R U P F -1
C15I C 0.7681(9) 0.1634(7) 0.3558(5) 0.045(4) Uani 0.5 1 d G U P F -1
H15I H 0.793099 0.176756 0.325562 0.054 Uiso 0.5 1 calc R U P F -1
N16I N 0.6230(12) 0.1564(6) 0.1882(8) 0.058(5) Uani 0.5 1 d G U P F -1
C17I C 0.5563(10) 0.1271(8) 0.1668(7) 0.056(4) Uani 0.5 1 d G U P F -1
H17I H 0.513542 0.151330 0.152931 0.067 Uiso 0.5 1 calc R U P F -1
C18I C 0.5521(13) 0.0622(8) 0.1656(8) 0.076(5) Uani 0.5 1 d G U P F -1
H18I H 0.506526 0.042173 0.150909 0.091 Uiso 0.5 1 calc R U P F -1
C19I C 0.6146(17) 0.0267(6) 0.1858(9) 0.086(6) Uani 0.5 1 d DG U P F -1
C20I C 0.6813(14) 0.0561(10) 0.2072(9) 0.081(7) Uani 0.5 1 d G U P F -1
H20I H 0.724076 0.031829 0.221013 0.097 Uiso 0.5 1 calc R U P F -1
C21I C 0.6855(11) 0.1209(10) 0.2084(8) 0.069(7) Uani 0.5 1 d G U P F -1
H21I H 0.731093 0.140986 0.223035 0.083 Uiso 0.5 1 calc R U P F -1
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'
Si Si 0.0817 0.0704 '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'
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
N10E Pd1 N10A 174.3(5) . . ?
N10E Pd1 N10A 90.7(7) . 4_565 ?
N10A Pd1 N10A 91.4(2) . 4_565 ?
N10E Pd1 N10G 91.8(4) . . ?
N10A Pd1 N10G 86.3(6) . . ?
N10A Pd1 N10G 176.6(4) 4_565 . ?
N10I Pd2 N16A 91.1(7) . 4_565 ?
N10I Pd2 N16A 175.4(5) . . ?
N16A Pd2 N16A 91.9(2) 4_565 . ?
N10I Pd2 N10C 92.7(4) . . ?
N16A Pd2 N10C 175.7(5) 4_565 . ?
N16A Pd2 N10C 84.4(6) . . ?
N16C Pd3 N16E 176.0(5) . . ?
N16C Pd3 N16I 91.8(8) . . ?
N16E Pd3 N16I 90.7(9) . . ?
N16C Pd3 N16G 88.1(8) . . ?
N16E Pd3 N16G 89.4(9) . . ?
N16I Pd3 N16G 179.2(4) . . ?
O7 N4 O6 121.2(9) . . ?
O7 N4 O5 120.4(10) . . ?
O6 N4 O5 118.4(9) . . ?
O9 N8 O10 117.0(11) . . ?
O9 N8 O11 126.3(11) . . ?
O10 N8 O11 116.7(11) . . ?
O15 N12 O14 137.2(17) . . ?
O15 N12 O13 108.4(17) . . ?
O14 N12 O13 114.4(17) . . ?
O24 N21 O23 120(3) . . ?
O24 N21 O22 116(3) . . ?
O23 N21 O22 120(3) . . ?
O24A N21A O23A 123(3) . . ?
O24A N21A O22A 113(3) . . ?
O23A N21A O22A 123(3) . . ?
O28 N25 O27 110(3) . . ?
O28 N25 O26 111(3) . . ?
O27 N25 O26 128(3) . . ?
O28A N25A O27A 121(3) . . ?
O28A N25A O26A 120(3) . . ?
O27A N25A O26A 120(3) . . ?
O19 N16 O18 115(3) . . ?
O19 N16 O17 120(3) . . ?
O18 N16 O17 122(3) . . ?
C7A Si1A C2A 108.7(5) . . ?
C7A Si1A C3A 113.1(5) . . ?
C2A Si1A C3A 111.1(6) . . ?
C7A Si1A C13A 108.6(3) . . ?
C2A Si1A C13A 108.0(4) . . ?
C3A Si1A C13A 107.1(4) . . ?
Si1A C2A H2AA 109.5 . . ?
Si1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
Si1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Si1A C3A H3AA 109.5 . . ?
Si1A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
Si1A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C6A Si4A C5A 109.0(6) . . ?
C6A Si4A C9A 110.8(5) . . ?
C5A Si4A C9A 112.5(5) . . ?
C6A Si4A C19A 108.3(4) . . ?
C5A Si4A C19A 106.7(4) . . ?
C9A Si4A C19A 109.3(3) . . ?
Si4A C5A H5AA 109.5 . . ?
Si4A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
Si4A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
Si4A C6A H6AA 109.5 . . ?
Si4A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
Si4A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C8A C7A Si1A 114.4(7) . . ?
C8A C7A H7AA 108.7 . . ?
Si1A C7A H7AA 108.7 . . ?
C8A C7A H7AB 108.7 . . ?
Si1A C7A H7AB 108.7 . . ?
H7AA C7A H7AB 107.6 . . ?
C9A C8A C7A 112.0(8) . . ?
C9A C8A H8AA 109.2 . . ?
C7A C8A H8AA 109.2 . . ?
C9A C8A H8AB 109.2 . . ?
C7A C8A H8AB 109.2 . . ?
H8AA C8A H8AB 107.9 . . ?
C8A C9A Si4A 114.9(7) . . ?
C8A C9A H9AA 108.5 . . ?
Si4A C9A H9AA 108.5 . . ?
C8A C9A H9AB 108.5 . . ?
Si4A C9A H9AB 108.5 . . ?
H9AA C9A H9AB 107.5 . . ?
C11A N10A C15A 120.0 . . ?
C11A N10A Pd1 120.5(2) . . ?
C15A N10A Pd1 119.5(2) . . ?
N10A C11A C12A 120.0 . . ?
N10A C11A H11A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A Si1A 121.7(2) . . ?
C14A C13A Si1A 118.2(2) . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C15A N10A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
N10A C15A H15A 120.0 . . ?
C17A N16A C21A 120.0 . . ?
C17A N16A Pd2 121.24(19) . . ?
C21A N16A Pd2 118.73(19) . . ?
C18A C17A N16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
N16A C17A H17A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A Si4A 121.6(2) . . ?
C20A C19A Si4A 118.4(2) . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C20A C21A N16A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
N16A C21A H21A 120.0 . . ?
C3C Si1C C2C 103.4(14) . . ?
C3C Si1C C7C 87.8(16) . . ?
C2C Si1C C7C 151.5(16) . . ?
C3C Si1C C13C 111.7(13) . . ?
C2C Si1C C13C 104.6(10) . . ?
C7C Si1C C13C 95.1(12) . . ?
Si1C C2C H2C1 109.5 . . ?
Si1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
Si1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
Si1C C3C H3C1 109.5 . . ?
Si1C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 109.5 . . ?
Si1C C3C H3C3 109.5 . . ?
H3C1 C3C H3C3 109.5 . . ?
H3C2 C3C H3C3 109.5 . . ?
C5C Si4C C6C 110.3(11) . . ?
C5C Si4C C9C 108.0(12) . . ?
C6C Si4C C9C 114.6(10) . . ?
C5C Si4C C19C 109.0(7) . . ?
C6C Si4C C19C 108.7(11) . . ?
C9C Si4C C19C 106.2(13) . . ?
Si4C C5C H5CA 109.5 . . ?
Si4C C5C H5CB 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
Si4C C5C H5CC 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
Si4C C6C H6CA 109.5 . . ?
Si4C C6C H6CB 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
Si4C C6C H6CC 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
C8C C7C Si1C 165(2) . . ?
C8C C7C H7C1 94.6 . . ?
Si1C C7C H7C1 94.6 . . ?
C8C C7C H7C2 94.6 . . ?
Si1C C7C H7C2 94.6 . . ?
H7C1 C7C H7C2 103.2 . . ?
C9C C8C C7C 155(3) . . ?
C9C C8C H8C1 97.8 . . ?
C7C C8C H8C1 97.8 . . ?
C9C C8C H8C2 97.8 . . ?
C7C C8C H8C2 97.8 . . ?
H8C1 C8C H8C2 103.7 . . ?
C8C C9C Si4C 123.7(17) . . ?
C8C C9C H9C1 106.4 . . ?
Si4C C9C H9C1 106.4 . . ?
C8C C9C H9C2 106.4 . . ?
Si4C C9C H9C2 106.4 . . ?
H9C1 C9C H9C2 106.5 . . ?
C11C N10C C15C 120.0 . . ?
C11C N10C Pd2 116.2(8) . . ?
C15C N10C Pd2 123.8(8) . . ?
C12C C11C N10C 120.0 . . ?
C12C C11C H11C 120.0 . . ?
N10C C11C H11C 120.0 . . ?
C11C C12C C13C 120.0 . . ?
C11C C12C H12C 120.0 . . ?
C13C C12C H12C 120.0 . . ?
C14C C13C C12C 120.0 . . ?
C14C C13C Si1C 118.9(9) . . ?
C12C C13C Si1C 120.8(9) . . ?
C15C C14C C13C 120.0 . . ?
C15C C14C H14C 120.0 . . ?
C13C C14C H14C 120.0 . . ?
C14C C15C N10C 120.0 . . ?
C14C C15C H15C 120.0 . . ?
N10C C15C H15C 120.0 . . ?
C17C N16C C21C 120.0 . . ?
C17C N16C Pd3 121.0(4) . . ?
C21C N16C Pd3 118.9(3) . . ?
N16C C17C C18C 120.0 . . ?
N16C C17C H17C 120.0 . . ?
C18C C17C H17C 120.0 . . ?
C19C C18C C17C 120.0 . . ?
C19C C18C H18C 120.0 . . ?
C17C C18C H18C 120.0 . . ?
C20C C19C C18C 120.0 . . ?
C20C C19C Si4C 118.2(4) . . ?
C18C C19C Si4C 121.8(5) . . ?
C19C C20C C21C 120.0 . . ?
C19C C20C H20C 120.0 . . ?
C21C C20C H20C 120.0 . . ?
C20C C21C N16C 120.0 . . ?
C20C C21C H21C 120.0 . . ?
N16C C21C H21C 120.0 . . ?
C2E Si1E C7E 108.5(12) . . ?
C2E Si1E C3E 103.1(14) . . ?
C7E Si1E C3E 126.1(16) . . ?
C2E Si1E C13E 106.7(10) . . ?
C7E Si1E C13E 102.3(10) . . ?
C3E Si1E C13E 109.0(14) . . ?
Si1E C2E H2EA 109.5 . . ?
Si1E C2E H2EB 109.5 . . ?
H2EA C2E H2EB 109.5 . . ?
Si1E C2E H2EC 109.5 . . ?
H2EA C2E H2EC 109.5 . . ?
H2EB C2E H2EC 109.5 . . ?
Si1E C3E H3EA 109.5 . . ?
Si1E C3E H3EB 109.5 . . ?
H3EA C3E H3EB 109.5 . . ?
Si1E C3E H3EC 109.5 . . ?
H3EA C3E H3EC 109.5 . . ?
H3EB C3E H3EC 109.5 . . ?
C6E Si4E C5E 112.3(12) . . ?
C6E Si4E C9E 113.4(13) . . ?
C5E Si4E C9E 105.6(14) . . ?
C6E Si4E C19E 111.2(11) . . ?
C5E Si4E C19E 108.1(8) . . ?
C9E Si4E C19E 105.8(13) . . ?
Si4E C5E H5EA 109.5 . . ?
Si4E C5E H5EB 109.5 . . ?
H5EA C5E H5EB 109.5 . . ?
Si4E C5E H5EC 109.5 . . ?
H5EA C5E H5EC 109.5 . . ?
H5EB C5E H5EC 109.5 . . ?
Si4E C6E H6EA 109.5 . . ?
Si4E C6E H6EB 109.5 . . ?
H6EA C6E H6EB 109.5 . . ?
Si4E C6E H6EC 109.5 . . ?
H6EA C6E H6EC 109.5 . . ?
H6EB C6E H6EC 109.5 . . ?
C8E C7E Si1E 114.0(14) . . ?
C8E C7E H7EA 108.8 . . ?
Si1E C7E H7EA 108.8 . . ?
C8E C7E H7EB 108.8 . . ?
Si1E C7E H7EB 108.8 . . ?
H7EA C7E H7EB 107.7 . . ?
C9E C8E C7E 116(2) . . ?
C9E C8E H8EA 108.2 . . ?
C7E C8E H8EA 108.2 . . ?
C9E C8E H8EB 108.2 . . ?
C7E C8E H8EB 108.2 . . ?
H8EA C8E H8EB 107.3 . . ?
C8E C9E Si4E 121.2(18) . . ?
C8E C9E H9EA 107.0 . . ?
Si4E C9E H9EA 107.0 . . ?
C8E C9E H9EB 107.0 . . ?
Si4E C9E H9EB 107.0 . . ?
H9EA C9E H9EB 106.8 . . ?
C11E N10E C15E 120.0 . . ?
C11E N10E Pd1 115.5(10) . . ?
C15E N10E Pd1 124.5(10) . . ?
N10E C11E C12E 120.0 . . ?
N10E C11E H11E 120.0 . . ?
C12E C11E H11E 120.0 . . ?
C13E C12E C11E 120.0 . . ?
C13E C12E H12E 120.0 . . ?
C11E C12E H12E 120.0 . . ?
C12E C13E C14E 120.0 . . ?
C12E C13E Si1E 119.4(10) . . ?
C14E C13E Si1E 120.4(10) . . ?
C13E C14E C15E 120.0 . . ?
C13E C14E H14E 120.0 . . ?
C15E C14E H14E 120.0 . . ?
C14E C15E N10E 120.0 . . ?
C14E C15E H15E 120.0 . . ?
N10E C15E H15E 120.0 . . ?
C17E N16E C21E 120.0 . . ?
C17E N16E Pd3 121.7(4) . . ?
C21E N16E Pd3 118.2(4) . . ?
N16E C17E C18E 120.0 . . ?
N16E C17E H17E 120.0 . . ?
C18E C17E H17E 120.0 . . ?
C19E C18E C17E 120.0 . . ?
C19E C18E H18E 120.0 . . ?
C17E C18E H18E 120.0 . . ?
C20E C19E C18E 120.0 . . ?
C20E C19E Si4E 116.1(5) . . ?
C18E C19E Si4E 123.6(5) . . ?
C21E C20E C19E 120.0 . . ?
C21E C20E H20E 120.0 . . ?
C19E C20E H20E 120.0 . . ?
C20E C21E N16E 120.0 . . ?
C20E C21E H21E 120.0 . . ?
N16E C21E H21E 120.0 . . ?
C3G Si1G C2G 105.8(13) . . ?
C3G Si1G C7G 139.9(17) . . ?
C2G Si1G C7G 88.9(17) . . ?
C3G Si1G C13G 104.4(12) . . ?
C2G Si1G C13G 106.0(12) . . ?
C7G Si1G C13G 107.1(16) . . ?
Si1G C2G H2GA 109.5 . . ?
Si1G C2G H2GB 109.5 . . ?
H2GA C2G H2GB 109.5 . . ?
Si1G C2G H2GC 109.5 . . ?
H2GA C2G H2GC 109.5 . . ?
H2GB C2G H2GC 109.5 . . ?
Si1G C3G H3GA 109.5 . . ?
Si1G C3G H3GB 109.5 . . ?
H3GA C3G H3GB 109.5 . . ?
Si1G C3G H3GC 109.5 . . ?
H3GA C3G H3GC 109.5 . . ?
H3GB C3G H3GC 109.5 . . ?
C9G Si4G C5G 138.0(18) . . ?
C9G Si4G C6G 95.8(16) . . ?
C5G Si4G C6G 99.7(13) . . ?
C9G Si4G C19G 109.9(14) . . ?
C5G Si4G C19G 102.6(14) . . ?
C6G Si4G C19G 106.7(14) . . ?
Si4G C5G H5GA 109.5 . . ?
Si4G C5G H5GB 109.5 . . ?
H5GA C5G H5GB 109.5 . . ?
Si4G C5G H5GC 109.5 . . ?
H5GA C5G H5GC 109.5 . . ?
H5GB C5G H5GC 109.5 . . ?
Si4G C6G H6GA 109.5 . . ?
Si4G C6G H6GB 109.5 . . ?
H6GA C6G H6GB 109.5 . . ?
Si4G C6G H6GC 109.5 . . ?
H6GA C6G H6GC 109.5 . . ?
H6GB C6G H6GC 109.5 . . ?
C8G C7G Si1G 100.6(15) . . ?
C8G C7G H7GA 111.7 . . ?
Si1G C7G H7GA 111.7 . . ?
C8G C7G H7GB 111.7 . . ?
Si1G C7G H7GB 111.7 . . ?
H7GA C7G H7GB 109.4 . . ?
C7G C8G C9G 111(2) . . ?
C7G C8G H8GA 109.4 . . ?
C9G C8G H8GA 109.4 . . ?
C7G C8G H8GB 109.4 . . ?
C9G C8G H8GB 109.4 . . ?
H8GA C8G H8GB 108.0 . . ?
C8G C9G Si4G 141(2) . . ?
C8G C9G H9GA 101.7 . . ?
Si4G C9G H9GA 101.7 . . ?
C8G C9G H9GB 101.7 . . ?
Si4G C9G H9GB 101.7 . . ?
H9GA C9G H9GB 104.7 . . ?
C11G N10G C15G 120.0 . . ?
C11G N10G Pd1 126.9(8) . . ?
C15G N10G Pd1 112.9(8) . . ?
N10G C11G C12G 120.0 . . ?
N10G C11G H11G 120.0 . . ?
C12G C11G H11G 120.0 . . ?
C13G C12G C11G 120.0 . . ?
C13G C12G H12G 120.0 . . ?
C11G C12G H12G 120.0 . . ?
C12G C13G C14G 120.0 . . ?
C12G C13G Si1G 120.4(10) . . ?
C14G C13G Si1G 119.5(10) . . ?
C15G C14G C13G 120.0 . . ?
C15G C14G H14G 120.0 . . ?
C13G C14G H14G 120.0 . . ?
C14G C15G N10G 120.0 . . ?
C14G C15G H15G 120.0 . . ?
N10G C15G H15G 120.0 . . ?
C17G N16G C21G 120.0 . . ?
C17G N16G Pd3 126.3(11) . . ?
C21G N16G Pd3 113.7(11) . . ?
C18G C17G N16G 120.0 . . ?
C18G C17G H17G 120.0 . . ?
N16G C17G H17G 120.0 . . ?
C17G C18G C19G 120.0 . . ?
C17G C18G H18G 120.0 . . ?
C19G C18G H18G 120.0 . . ?
C20G C19G C18G 120.0 . . ?
C20G C19G Si4G 126.1(14) . . ?
C18G C19G Si4G 112.8(14) . . ?
C19G C20G C21G 120.0 . . ?
C19G C20G H20G 120.0 . . ?
C21G C20G H20G 120.0 . . ?
C20G C21G N16G 120.0 . . ?
C20G C21G H21G 120.0 . . ?
N16G C21G H21G 120.0 . . ?
C3I Si1I C7I 121.3(12) . . ?
C3I Si1I C2I 107.5(10) . . ?
C7I Si1I C2I 99.9(11) . . ?
C3I Si1I C13I 109.0(10) . . ?
C7I Si1I C13I 111.7(8) . . ?
C2I Si1I C13I 106.1(8) . . ?
Si1I C2I H2I1 109.5 . . ?
Si1I C2I H2I2 109.5 . . ?
H2I1 C2I H2I2 109.5 . . ?
Si1I C2I H2I3 109.5 . . ?
H2I1 C2I H2I3 109.5 . . ?
H2I2 C2I H2I3 109.5 . . ?
Si1I C3I H3I1 109.5 . . ?
Si1I C3I H3I2 109.5 . . ?
H3I1 C3I H3I2 109.5 . . ?
Si1I C3I H3I3 109.5 . . ?
H3I1 C3I H3I3 109.5 . . ?
H3I2 C3I H3I3 109.5 . . ?
C6I Si4I C5I 126.0(13) . . ?
C6I Si4I C9I 107.8(17) . . ?
C5I Si4I C9I 79.5(15) . . ?
C6I Si4I C19I 109.8(13) . . ?
C5I Si4I C19I 114.9(13) . . ?
C9I Si4I C19I 114.6(14) . . ?
Si4I C5I H5I1 109.5 . . ?
Si4I C5I H5I2 109.5 . . ?
H5I1 C5I H5I2 109.5 . . ?
Si4I C5I H5I3 109.5 . . ?
H5I1 C5I H5I3 109.5 . . ?
H5I2 C5I H5I3 109.5 . . ?
Si4I C6I H6I1 109.5 . . ?
Si4I C6I H6I2 109.5 . . ?
H6I1 C6I H6I2 109.5 . . ?
Si4I C6I H6I3 109.5 . . ?
H6I1 C6I H6I3 109.5 . . ?
H6I2 C6I H6I3 109.5 . . ?
C8I C7I Si1I 153(2) . . ?
C8I C7I H7I1 98.3 . . ?
Si1I C7I H7I1 98.3 . . ?
C8I C7I H7I2 98.3 . . ?
Si1I C7I H7I2 98.3 . . ?
H7I1 C7I H7I2 103.8 . . ?
C9I C8I C7I 123(3) . . ?
C9I C8I H8I1 106.6 . . ?
C7I C8I H8I1 106.6 . . ?
C9I C8I H8I2 106.6 . . ?
C7I C8I H8I2 106.6 . . ?
H8I1 C8I H8I2 106.5 . . ?
C8I C9I Si4I 111(2) . . ?
C8I C9I H9I1 109.4 . . ?
Si4I C9I H9I1 109.3 . . ?
C8I C9I H9I2 109.3 . . ?
Si4I C9I H9I2 109.4 . . ?
H9I1 C9I H9I2 108.0 . . ?
C11I N10I C15I 120.0 . . ?
C11I N10I Pd2 122.6(8) . . ?
C15I N10I Pd2 117.4(8) . . ?
N10I C11I C12I 120.0 . . ?
N10I C11I H11I 120.0 . . ?
C12I C11I H11I 120.0 . . ?
C13I C12I C11I 120.0 . . ?
C13I C12I H12I 120.0 . . ?
C11I C12I H12I 120.0 . . ?
C14I C13I C12I 120.0 . . ?
C14I C13I Si1I 120.0(8) . . ?
C12I C13I Si1I 119.8(8) . . ?
C13I C14I C15I 120.0 . . ?
C13I C14I H14I 120.0 . . ?
C15I C14I H14I 120.0 . . ?
C14I C15I N10I 120.0 . . ?
C14I C15I H15I 120.0 . . ?
N10I C15I H15I 120.0 . . ?
C17I N16I C21I 120.0 . . ?
C17I N16I Pd3 113.4(11) . . ?
C21I N16I Pd3 126.6(11) . . ?
C18I C17I N16I 120.0 . . ?
C18I C17I H17I 120.0 . . ?
N16I C17I H17I 120.0 . . ?
C17I C18I C19I 120.0 . . ?
C17I C18I H18I 120.0 . . ?
C19I C18I H18I 120.0 . . ?
C18I C19I C20I 120.0 . . ?
C18I C19I Si4I 127.5(15) . . ?
C20I C19I Si4I 111.7(14) . . ?
C21I C20I C19I 120.0 . . ?
C21I C20I H20I 120.0 . . ?
C19I C20I H20I 120.0 . . ?
C20I C21I N16I 120.0 . . ?
C20I C21I H21I 120.0 . . ?
N16I C21I H21I 120.0 . . ?
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 N10E 1.981(10) . ?
Pd1 N10A 2.003(3) . ?
Pd1 N10A 2.003(3) 4_565 ?
Pd1 N10G 2.048(10) . ?
Pd2 N10I 1.956(9) . ?
Pd2 N16A 2.006(3) 4_565 ?
Pd2 N16A 2.006(3) . ?
Pd2 N10C 2.091(9) . ?
Pd3 N16C 2.005(4) . ?
Pd3 N16E 2.005(5) . ?
Pd3 N16I 2.007(13) . ?
Pd3 N16G 2.021(12) . ?
N4 O7 1.188(9) . ?
N4 O6 1.206(9) . ?
N4 O5 1.223(9) . ?
N8 O9 1.169(11) . ?
N8 O10 1.185(11) . ?
N8 O11 1.211(10) . ?
N12 O15 1.108(13) . ?
N12 O14 1.177(13) . ?
N12 O13 1.226(17) . ?
N21 O24 1.153(19) . ?
N21 O23 1.173(18) . ?
N21 O22 1.220(19) . ?
N21A O24A 1.153(18) . ?
N21A O23A 1.165(17) . ?
N21A O22A 1.216(19) . ?
N25 O28 1.154(19) . ?
N25 O27 1.175(18) . ?
N25 O26 1.220(19) . ?
N25A O28A 1.142(18) . ?
N25A O27A 1.176(18) . ?
N25A O26A 1.212(19) . ?
N16 O19 1.146(18) . ?
N16 O18 1.158(18) . ?
N16 O17 1.217(19) . ?
Si1A C7A 1.862(9) . ?
Si1A C2A 1.863(11) . ?
Si1A C3A 1.886(12) . ?
Si1A C13A 1.919(4) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
Si4A C6A 1.835(10) . ?
Si4A C5A 1.864(12) . ?
Si4A C9A 1.866(9) . ?
Si4A C19A 1.931(4) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A C8A 1.552(12) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A C9A 1.523(11) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
N10A C11A 1.3900 . ?
N10A C15A 1.3900 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
N16A C17A 1.3900 . ?
N16A C21A 1.3900 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.3900 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
Si1C C3C 1.842(10) . ?
Si1C C2C 1.856(10) . ?
Si1C C7C 1.887(10) . ?
Si1C C13C 1.914(8) . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
C3C H3C1 0.9800 . ?
C3C H3C2 0.9800 . ?
C3C H3C3 0.9800 . ?
Si4C C5C 1.844(9) . ?
Si4C C6C 1.848(10) . ?
Si4C C9C 1.867(10) . ?
Si4C C19C 1.927(5) . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 0.9800 . ?
C6C H6CA 0.9800 . ?
C6C H6CB 0.9800 . ?
C6C H6CC 0.9800 . ?
C7C C8C 1.541(10) . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
C8C C9C 1.521(10) . ?
C8C H8C1 0.9900 . ?
C8C H8C2 0.9900 . ?
C9C H9C1 0.9900 . ?
C9C H9C2 0.9900 . ?
N10C C11C 1.3900 . ?
N10C C15C 1.3900 . ?
C11C C12C 1.3900 . ?
C11C H11C 0.9500 . ?
C12C C13C 1.3900 . ?
C12C H12C 0.9500 . ?
C13C C14C 1.3900 . ?
C14C C15C 1.3900 . ?
C14C H14C 0.9500 . ?
C15C H15C 0.9500 . ?
N16C C17C 1.3900 . ?
N16C C21C 1.3900 . ?
C17C C18C 1.3900 . ?
C17C H17C 0.9500 . ?
C18C C19C 1.3900 . ?
C18C H18C 0.9500 . ?
C19C C20C 1.3900 . ?
C20C C21C 1.3900 . ?
C20C H20C 0.9500 . ?
C21C H21C 0.9500 . ?
Si1E C2E 1.844(10) . ?
Si1E C7E 1.8502(10) . ?
Si1E C3E 1.868(10) . ?
Si1E C13E 1.923(8) . ?
C2E H2EA 0.9800 . ?
C2E H2EB 0.9800 . ?
C2E H2EC 0.9800 . ?
C3E H3EA 0.9800 . ?
C3E H3EB 0.9800 . ?
C3E H3EC 0.9800 . ?
Si4E C6E 1.842(9) . ?
Si4E C5E 1.843(9) . ?
Si4E C9E 1.8501(11) . ?
Si4E C19E 1.919(6) . ?
C5E H5EA 0.9800 . ?
C5E H5EB 0.9800 . ?
C5E H5EC 0.9800 . ?
C6E H6EA 0.9800 . ?
C6E H6EB 0.9800 . ?
C6E H6EC 0.9800 . ?
C7E C8E 1.503(10) . ?
C7E H7EA 0.9900 . ?
C7E H7EB 0.9900 . ?
C8E C9E 1.502(10) . ?
C8E H8EA 0.9900 . ?
C8E H8EB 0.9900 . ?
C9E H9EA 0.9900 . ?
C9E H9EB 0.9900 . ?
N10E C11E 1.3900 . ?
N10E C15E 1.3900 . ?
C11E C12E 1.3900 . ?
C11E H11E 0.9500 . ?
C12E C13E 1.3900 . ?
C12E H12E 0.9500 . ?
C13E C14E 1.3900 . ?
C14E C15E 1.3900 . ?
C14E H14E 0.9500 . ?
C15E H15E 0.9500 . ?
N16E C17E 1.3900 . ?
N16E C21E 1.3900 . ?
C17E C18E 1.3900 . ?
C17E H17E 0.9500 . ?
C18E C19E 1.3900 . ?
C18E H18E 0.9500 . ?
C19E C20E 1.3900 . ?
C20E C21E 1.3900 . ?
C20E H20E 0.9500 . ?
C21E H21E 0.9500 . ?
Si1G C3G 1.848(10) . ?
Si1G C2G 1.852(10) . ?
Si1G C7G 1.871(10) . ?
Si1G C13G 1.919(8) . ?
C2G H2GA 0.9800 . ?
C2G H2GB 0.9800 . ?
C2G H2GC 0.9800 . ?
C3G H3GA 0.9800 . ?
C3G H3GB 0.9800 . ?
C3G H3GC 0.9800 . ?
Si4G C9G 1.834(10) . ?
Si4G C5G 1.857(10) . ?
Si4G C6G 1.862(10) . ?
Si4G C19G 1.928(9) . ?
C5G H5GA 0.9800 . ?
C5G H5GB 0.9800 . ?
C5G H5GC 0.9800 . ?
C6G H6GA 0.9800 . ?
C6G H6GB 0.9800 . ?
C6G H6GC 0.9800 . ?
C7G C8G 1.501(10) . ?
C7G H7GA 0.9900 . ?
C7G H7GB 0.9900 . ?
C8G C9G 1.503(10) . ?
C8G H8GA 0.9900 . ?
C8G H8GB 0.9900 . ?
C9G H9GA 0.9900 . ?
C9G H9GB 0.9900 . ?
N10G C11G 1.3900 . ?
N10G C15G 1.3900 . ?
C11G C12G 1.3900 . ?
C11G H11G 0.9500 . ?
C12G C13G 1.3900 . ?
C12G H12G 0.9500 . ?
C13G C14G 1.3900 . ?
C14G C15G 1.3900 . ?
C14G H14G 0.9500 . ?
C15G H15G 0.9500 . ?
N16G C17G 1.3900 . ?
N16G C21G 1.3900 . ?
C17G C18G 1.3900 . ?
C17G H17G 0.9500 . ?
C18G C19G 1.3900 . ?
C18G H18G 0.9500 . ?
C19G C20G 1.3900 . ?
C20G C21G 1.3900 . ?
C20G H20G 0.9500 . ?
C21G H21G 0.9500 . ?
Si1I C3I 1.831(9) . ?
Si1I C7I 1.846(9) . ?
Si1I C2I 1.852(9) . ?
Si1I C13I 1.913(8) . ?
C2I H2I1 0.9800 . ?
C2I H2I2 0.9800 . ?
C2I H2I3 0.9800 . ?
C3I H3I1 0.9800 . ?
C3I H3I2 0.9800 . ?
C3I H3I3 0.9800 . ?
Si4I C6I 1.821(9) . ?
Si4I C5I 1.823(10) . ?
Si4I C9I 1.850(10) . ?
Si4I C19I 1.925(9) . ?
C5I H5I1 0.9800 . ?
C5I H5I2 0.9800 . ?
C5I H5I3 0.9800 . ?
C6I H6I1 0.9800 . ?
C6I H6I2 0.9800 . ?
C6I H6I3 0.9800 . ?
C7I C8I 1.502(10) . ?
C7I H7I1 0.9900 . ?
C7I H7I2 0.9900 . ?
C8I C9I 1.500(10) . ?
C8I H8I1 0.9900 . ?
C8I H8I2 0.9900 . ?
C9I H9I1 0.9900 . ?
C9I H9I2 0.9900 . ?
N10I C11I 1.3900 . ?
N10I C15I 1.3900 . ?
C11I C12I 1.3900 . ?
C11I H11I 0.9500 . ?
C12I C13I 1.3900 . ?
C12I H12I 0.9500 . ?
C13I C14I 1.3900 . ?
C14I C15I 1.3900 . ?
C14I H14I 0.9500 . ?
C15I H15I 0.9500 . ?
N16I C17I 1.3900 . ?
N16I C21I 1.3900 . ?
C17I C18I 1.3900 . ?
C17I H17I 0.9500 . ?
C18I C19I 1.3900 . ?
C18I H18I 0.9500 . ?
C19I C20I 1.3900 . ?
C20I C21I 1.3900 . ?
C20I H20I 0.9500 . ?
C21I H21I 0.9500 . ?
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
C2A Si1A C7A C8A -162.3(7) . . . . ?
C3A Si1A C7A C8A -38.4(8) . . . . ?
C13A Si1A C7A C8A 80.4(7) . . . . ?
Si1A C7A C8A C9A -174.0(6) . . . . ?
C7A C8A C9A Si4A 176.4(6) . . . . ?
C6A Si4A C9A C8A 165.6(7) . . . . ?
C5A Si4A C9A C8A 43.3(8) . . . . ?
C19A Si4A C9A C8A -75.1(7) . . . . ?
C15A N10A C11A C12A 0.0 . . . . ?
Pd1 N10A C11A C12A 178.5(3) . . . . ?
N10A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C11A C12A C13A Si1A -177.1(4) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
Si1A C13A C14A C15A 177.2(4) . . . . ?
C13A C14A C15A N10A 0.0 . . . . ?
C11A N10A C15A C14A 0.0 . . . . ?
Pd1 N10A C15A C14A -178.5(3) . . . . ?
C21A N16A C17A C18A 0.0 . . . . ?
Pd2 N16A C17A C18A 178.1(3) . . . . ?
N16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C17A C18A C19A Si4A -179.3(4) . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
Si4A C19A C20A C21A 179.4(3) . . . . ?
C19A C20A C21A N16A 0.0 . . . . ?
C17A N16A C21A C20A 0.0 . . . . ?
Pd2 N16A C21A C20A -178.2(3) . . . . ?
C3C Si1C C7C C8C -118(11) . . . . ?
C2C Si1C C7C C8C 127(10) . . . . ?
C13C Si1C C7C C8C -7(11) . . . . ?
Si1C C7C C8C C9C -83(13) . . . . ?
C7C C8C C9C Si4C 77(6) . . . . ?
C5C Si4C C9C C8C 58(2) . . . . ?
C6C Si4C C9C C8C -179(2) . . . . ?
C19C Si4C C9C C8C -59(2) . . . . ?
C15C N10C C11C C12C 0.0 . . . . ?
Pd2 N10C C11C C12C -179.2(13) . . . . ?
N10C C11C C12C C13C 0.0 . . . . ?
C11C C12C C13C C14C 0.0 . . . . ?
C11C C12C C13C Si1C 174.3(12) . . . . ?
C12C C13C C14C C15C 0.0 . . . . ?
Si1C C13C C14C C15C -174.4(11) . . . . ?
C13C C14C C15C N10C 0.0 . . . . ?
C11C N10C C15C C14C 0.0 . . . . ?
Pd2 N10C C15C C14C 179.2(14) . . . . ?
C21C N16C C17C C18C 0.0 . . . . ?
Pd3 N16C C17C C18C -176.6(13) . . . . ?
N16C C17C C18C C19C 0.0 . . . . ?
C17C C18C C19C C20C 0.0 . . . . ?
C17C C18C C19C Si4C 177.5(16) . . . . ?
C18C C19C C20C C21C 0.0 . . . . ?
Si4C C19C C20C C21C -177.6(15) . . . . ?
C19C C20C C21C N16C 0.0 . . . . ?
C17C N16C C21C C20C 0.0 . . . . ?
Pd3 N16C C21C C20C 176.6(13) . . . . ?
C2E Si1E C7E C8E -45(2) . . . . ?
C3E Si1E C7E C8E -168(2) . . . . ?
C13E Si1E C7E C8E 67.0(19) . . . . ?
Si1E C7E C8E C9E -165.9(16) . . . . ?
C7E C8E C9E Si4E 86(3) . . . . ?
C6E Si4E C9E C8E -178(2) . . . . ?
C5E Si4E C9E C8E 59(3) . . . . ?
C19E Si4E C9E C8E -56(2) . . . . ?
C15E N10E C11E C12E 0.0 . . . . ?
Pd1 N10E C11E C12E -179.9(15) . . . . ?
N10E C11E C12E C13E 0.0 . . . . ?
C11E C12E C13E C14E 0.0 . . . . ?
C11E C12E C13E Si1E -175.8(14) . . . . ?
C12E C13E C14E C15E 0.0 . . . . ?
Si1E C13E C14E C15E 175.8(14) . . . . ?
C13E C14E C15E N10E 0.0 . . . . ?
C11E N10E C15E C14E 0.0 . . . . ?
Pd1 N10E C15E C14E 179.9(16) . . . . ?
C21E N16E C17E C18E 0.0 . . . . ?
Pd3 N16E C17E C18E 176.0(15) . . . . ?
N16E C17E C18E C19E 0.0 . . . . ?
C17E C18E C19E C20E 0.0 . . . . ?
C17E C18E C19E Si4E 172.9(18) . . . . ?
C18E C19E C20E C21E 0.0 . . . . ?
Si4E C19E C20E C21E -173.5(16) . . . . ?
C19E C20E C21E N16E 0.0 . . . . ?
C17E N16E C21E C20E 0.0 . . . . ?
Pd3 N16E C21E C20E -176.1(15) . . . . ?
C3G Si1G C7G C8G -49(4) . . . . ?
C2G Si1G C7G C8G -162(3) . . . . ?
C13G Si1G C7G C8G 91(3) . . . . ?
Si1G C7G C8G C9G 169(3) . . . . ?
C7G C8G C9G Si4G 59(6) . . . . ?
C5G Si4G C9G C8G 137(4) . . . . ?
C6G Si4G C9G C8G -111(4) . . . . ?
C19G Si4G C9G C8G -1(5) . . . . ?
C15G N10G C11G C12G 0.0 . . . . ?
Pd1 N10G C11G C12G 175.5(13) . . . . ?
N10G C11G C12G C13G 0.0 . . . . ?
C11G C12G C13G C14G 0.0 . . . . ?
C11G C12G C13G Si1G 175.6(12) . . . . ?
C12G C13G C14G C15G 0.0 . . . . ?
Si1G C13G C14G C15G -175.7(12) . . . . ?
C13G C14G C15G N10G 0.0 . . . . ?
C11G N10G C15G C14G 0.0 . . . . ?
Pd1 N10G C15G C14G -176.1(11) . . . . ?
C21G N16G C17G C18G 0.0 . . . . ?
Pd3 N16G C17G C18G -179.2(16) . . . . ?
N16G C17G C18G C19G 0.0 . . . . ?
C17G C18G C19G C20G 0.0 . . . . ?
C17G C18G C19G Si4G 168.4(16) . . . . ?
C18G C19G C20G C21G 0.0 . . . . ?
Si4G C19G C20G C21G -166.7(17) . . . . ?
C19G C20G C21G N16G 0.0 . . . . ?
C17G N16G C21G C20G 0.0 . . . . ?
Pd3 N16G C21G C20G 179.3(14) . . . . ?
C3I Si1I C7I C8I 12(5) . . . . ?
C2I Si1I C7I C8I -105(5) . . . . ?
C13I Si1I C7I C8I 143(5) . . . . ?
Si1I C7I C8I C9I -113(5) . . . . ?
C7I C8I C9I Si4I -103(3) . . . . ?
C6I Si4I C9I C8I -72(3) . . . . ?
C5I Si4I C9I C8I 164(3) . . . . ?
C19I Si4I C9I C8I 51(3) . . . . ?
C15I N10I C11I C12I 0.0 . . . . ?
Pd2 N10I C11I C12I 179.4(14) . . . . ?
N10I C11I C12I C13I 0.0 . . . . ?
C11I C12I C13I C14I 0.0 . . . . ?
C11I C12I C13I Si1I -175.6(11) . . . . ?
C12I C13I C14I C15I 0.0 . . . . ?
Si1I C13I C14I C15I 175.6(11) . . . . ?
C13I C14I C15I N10I 0.0 . . . . ?
C11I N10I C15I C14I 0.0 . . . . ?
Pd2 N10I C15I C14I -179.4(13) . . . . ?
C21I N16I C17I C18I 0.0 . . . . ?
Pd3 N16I C17I C18I -178.4(14) . . . . ?
N16I C17I C18I C19I 0.0 . . . . ?
C17I C18I C19I C20I 0.0 . . . . ?
C17I C18I C19I Si4I 169.0(18) . . . . ?
C18I C19I C20I C21I 0.0 . . . . ?
Si4I C19I C20I C21I -170.6(16) . . . . ?
C19I C20I C21I N16I 0.0 . . . . ?
C17I N16I C21I C20I 0.0 . . . . ?
Pd3 N16I C21I C20I 178.2(16) . . . . ?
