#------------------------------------------------------------------------------
#$Date: 2020-04-04 13:09:45 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250128 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/63/7126333.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_7126333
loop_
_publ_author_name
'Frogley, Benjamin J.'
'Hill, Anthony F.'
'Sharma, Manab'
'Sinha, Arup'
'Ward, Jas S.'
_publ_section_title
;
 Semi-bridging σ-silyls as Z-type ligands.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3532
_journal_page_last               3535
_journal_paper_doi               10.1039/c9cc07763d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C76 H66 N4 P4 Pd2 Si2, 2(C6 H6)'
_chemical_formula_sum            'C88 H78 N4 P4 Pd2 Si2'
_chemical_formula_weight         1584.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-11-15
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2016-11-15 deposited with the CCDC.	2020-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                99.727(2)
_cell_angle_beta                 103.685(2)
_cell_angle_gamma                109.549(3)
_cell_formula_units_Z            2
_cell_length_a                   13.5450(3)
_cell_length_b                   17.6245(6)
_cell_length_c                   17.7005(4)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.1770
_cell_measurement_theta_min      3.6100
_cell_volume                     3724.1(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   55.00   1.0000    1.0100
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -38.0000  -60.0000 80

#__ type_ start__ end____ width___ exp.time_
  2 omega   23.00   81.00   1.0000    1.0100
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
  3 omega   24.00   88.00   1.0000    1.0100
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000  -30.0000 64

#__ type_ start__ end____ width___ exp.time_
  4 omega   40.00   98.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -45.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
  5 omega   54.00   88.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -45.0000  -90.0000 34

#__ type_ start__ end____ width___ exp.time_
  6 omega   57.00  135.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -77.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
  7 omega   91.00  172.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      107.9577   45.0000  -90.0000 81

#__ type_ start__ end____ width___ exp.time_
  8 omega   43.00   98.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -45.0000   90.0000 55

#__ type_ start__ end____ width___ exp.time_
  9 omega   47.00  107.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -95.0000   30.0000 60

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00  106.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -95.0000  -60.0000 66

#__ type_ start__ end____ width___ exp.time_
 11 omega   39.00   90.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -30.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   76.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -30.0000 -120.0000 38

#__ type_ start__ end____ width___ exp.time_
 13 omega   46.00  168.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      107.9577    0.0000   60.0000 122

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00  110.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -95.0000  120.0000 71

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00   98.00   1.0000    1.0200
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -45.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
 16 omega    6.00   72.00   1.0000    1.0100
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000   90.0000 66

#__ type_ start__ end____ width___ exp.time_
 17 omega  -31.00   52.00   1.0000    1.0100
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -57.0000 -180.0000 83

#__ type_ start__ end____ width___ exp.time_
 18 omega  -30.00   97.00   1.0000    1.0100
omega____ theta____ kappa____ phi______ frames
    -       36.0254    0.0000 -180.0000 127
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_UB_11      -0.0136319000
_diffrn_orient_matrix_UB_12      0.0483517000
_diffrn_orient_matrix_UB_13      0.0752679000
_diffrn_orient_matrix_UB_21      -0.0365710000
_diffrn_orient_matrix_UB_22      -0.0807553000
_diffrn_orient_matrix_UB_23      0.0271291000
_diffrn_orient_matrix_UB_31      0.1210582000
_diffrn_orient_matrix_UB_32      0.0206523000
_diffrn_orient_matrix_UB_33      0.0475284000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21940
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.426
_diffrn_reflns_theta_min         2.669
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.398
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       plate
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.1903
_exptl_crystal_size_mid          0.1403
_exptl_crystal_size_min          0.0611
_refine_diff_density_max         3.433
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         14147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0828P)²+7.0042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1515
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12345
_reflns_number_total             14147
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc07763d2.cif
_cod_data_source_block           AS2-24_Pd2
_cod_original_cell_volume        3724.14(19)
_cod_database_code               7126333
_shelxl_version_number           2014/6
_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.
;
_reflns_odcompleteness_completeness 98.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C316) = Uanis(C311) = Uanis(C312) = Uanis(C313) = Uanis(C314) =
Uanis(C315)
Uanis(C107) = Uanis(C108) = Uanis(C109) = Uanis(C110) = Uanis(C111) =
Uanis(C112)
3.a Secondary CH2 refined with riding coordinates:
 C113(H11A,H11B), C120(H12A,H12B), C213(H21A,H21B), C220(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C108(H108),
 C109(H109), C110(H110), C111(H111), C112(H112), C115(H115), C116(H116),
 C117(H117), C118(H118), C122(H122), C123(H123), C124(H124), C125(H125),
 C126(H126), C128(H128), C129(H129), C130(H130), C131(H131), C132(H132),
 C134(H134), C135(H135), C136(H136), C137(H137), C138(H138), C202(H202),
 C203(H203), C204(H204), C205(H205), C206(H206), C208(H208), C209(H209),
 C210(H210), C211(H211), C212(H212), C215(H215), C216(H216), C217(H217),
 C218(H218), C222(H222), C223(H223), C224(H224), C225(H225), C226(H226),
 C228(H228), C229(H229), C230(H230), C231(H231), C232(H232), C234(H234),
 C235(H235), C236(H236), C237(H237), C238(H238), C316(H316), C315(H315),
 C311(H311), C312(H312), C313(H313), C314(H314), C301(H301), C302(H302),
 C303(H303), C304(H304), C305(H305), C306(H306)
3.c Fitted hexagon refined as free rotating group:
 C316(C315,C311,C312,C313,C314)
;
_ins_header
;
TITL ARUP_1_scale in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  13.544988  17.624474  17.700482  99.7268 103.6852 109.5491
ZERR    2.00   0.000307   0.000617   0.000399   0.0024   0.0019   0.0026
LATT  1
SFAC C H N Si P Pt
UNIT 152.00 132.00 8.00 4.00 8.00 4.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.61383(2) 0.30574(2) 0.26817(2) 0.01975(9) Uani 1 1 d . . . . .
Pd2 Pd 0.69099(2) 0.30821(2) 0.13565(2) 0.01889(9) Uani 1 1 d . . . . .
P1 P 0.44487(8) 0.20559(7) 0.26339(6) 0.0219(2) Uani 1 1 d . . . . .
P2 P 0.66669(9) 0.37616(7) 0.03347(6) 0.0225(2) Uani 1 1 d . . . . .
P3 P 0.70732(9) 0.37391(7) 0.40595(6) 0.0239(2) Uani 1 1 d . . . . .
P4 P 0.75608(8) 0.20859(6) 0.08640(6) 0.0200(2) Uani 1 1 d . . . . .
Si1 Si 0.50530(9) 0.29305(7) 0.12960(6) 0.0195(2) Uani 1 1 d . . . . .
Si2 Si 0.78472(9) 0.29274(7) 0.26667(7) 0.0197(2) Uani 1 1 d . . . . .
N1 N 0.3920(3) 0.1944(2) 0.1070(2) 0.0224(7) Uani 1 1 d . . . . .
N2 N 0.4590(3) 0.2847(2) 0.0231(2) 0.0229(7) Uani 1 1 d . . . . .
N3 N 0.8213(3) 0.2832(2) 0.3686(2) 0.0244(7) Uani 1 1 d . . . . .
N4 N 0.7950(3) 0.1945(2) 0.2367(2) 0.0228(7) Uani 1 1 d . . . . .
C101 C 0.4653(3) 0.1304(3) 0.3190(2) 0.0242(8) Uani 1 1 d . . . . .
C102 C 0.5627(4) 0.1175(3) 0.3286(3) 0.0293(9) Uani 1 1 d . . . . .
H102 H 0.6167 0.1485 0.3076 0.035 Uiso 1 1 calc R . . . .
C103 C 0.5824(4) 0.0597(3) 0.3688(3) 0.0339(10) Uani 1 1 d . . . . .
H103 H 0.6496 0.0517 0.3756 0.041 Uiso 1 1 calc R . . . .
C104 C 0.5030(5) 0.0143(4) 0.3985(3) 0.0446(13) Uani 1 1 d . . . . .
H104 H 0.5161 -0.0246 0.4265 0.054 Uiso 1 1 calc R . . . .
C105 C 0.4046(5) 0.0252(4) 0.3878(4) 0.0525(16) Uani 1 1 d . . . . .
H105 H 0.3498 -0.0072 0.4074 0.063 Uiso 1 1 calc R . . . .
C106 C 0.3853(5) 0.0833(4) 0.3485(3) 0.0411(12) Uani 1 1 d . . . . .
H106 H 0.3178 0.0909 0.3417 0.049 Uiso 1 1 calc R . . . .
C107 C 0.3294(5) 0.2229(4) 0.2882(4) 0.0491(6) Uani 1 1 d . . . . .
C108 C 0.3467(5) 0.2618(4) 0.3676(4) 0.0491(6) Uani 1 1 d . . . . .
H108 H 0.4186 0.2825 0.4056 0.059 Uiso 1 1 calc R . . . .
C109 C 0.2601(5) 0.2711(4) 0.3926(4) 0.0491(6) Uani 1 1 d . . . . .
H109 H 0.2729 0.2969 0.4476 0.059 Uiso 1 1 calc R . . . .
C110 C 0.1569(5) 0.2429(4) 0.3380(3) 0.0491(6) Uani 1 1 d . . . . .
H110 H 0.0979 0.2495 0.3548 0.059 Uiso 1 1 calc R . . . .
C111 C 0.1389(5) 0.2051(4) 0.2588(4) 0.0491(6) Uani 1 1 d . . . . .
H111 H 0.0672 0.1851 0.2207 0.059 Uiso 1 1 calc R . . . .
C112 C 0.2257(5) 0.1959(4) 0.2344(4) 0.0491(6) Uani 1 1 d . . . . .
H112 H 0.2127 0.1705 0.1792 0.059 Uiso 1 1 calc R . . . .
C113 C 0.3837(4) 0.1388(3) 0.1591(3) 0.0245(9) Uani 1 1 d . . . . .
H11A H 0.4243 0.1027 0.1490 0.029 Uiso 1 1 calc R . . . .
H11B H 0.3055 0.1026 0.1489 0.029 Uiso 1 1 calc R . . . .
C114 C 0.3253(3) 0.1624(3) 0.0265(3) 0.0229(8) Uani 1 1 d . . . . .
C115 C 0.2339(4) 0.0883(3) -0.0088(3) 0.0256(9) Uani 1 1 d . . . . .
H115 H 0.2104 0.0514 0.0227 0.031 Uiso 1 1 calc R . . . .
C116 C 0.1757(4) 0.0677(3) -0.0912(3) 0.0301(10) Uani 1 1 d . . . . .
H116 H 0.1119 0.0172 -0.1152 0.036 Uiso 1 1 calc R . . . .
C117 C 0.2104(4) 0.1203(3) -0.1376(3) 0.0324(10) Uani 1 1 d . . . . .
H117 H 0.1703 0.1060 -0.1933 0.039 Uiso 1 1 calc R . . . .
C118 C 0.3046(4) 0.1947(3) -0.1028(3) 0.0268(9) Uani 1 1 d . . . . .
H118 H 0.3284 0.2305 -0.1351 0.032 Uiso 1 1 calc R . . . .
C119 C 0.3634(3) 0.2161(3) -0.0212(2) 0.0220(8) Uani 1 1 d . . . . .
C120 C 0.5159(4) 0.3470(3) -0.0122(3) 0.0256(9) Uani 1 1 d . . . . .
H12A H 0.4976 0.3968 -0.0009 0.031 Uiso 1 1 calc R . . . .
H12B H 0.4935 0.3242 -0.0715 0.031 Uiso 1 1 calc R . . . .
C121 C 0.7285(4) 0.4900(3) 0.0676(3) 0.0262(9) Uani 1 1 d . . . . .
C122 C 0.8181(4) 0.5275(3) 0.1380(3) 0.0377(11) Uani 1 1 d . . . . .
H122 H 0.8461 0.4942 0.1665 0.045 Uiso 1 1 calc R . . . .
C123 C 0.8664(5) 0.6141(4) 0.1663(4) 0.0489(14) Uani 1 1 d . . . . .
H123 H 0.9276 0.6399 0.2145 0.059 Uiso 1 1 calc R . . . .
C124 C 0.8268(5) 0.6630(3) 0.1254(4) 0.0422(12) Uani 1 1 d . . . . .
H124 H 0.8601 0.7222 0.1455 0.051 Uiso 1 1 calc R . . . .
C125 C 0.7375(4) 0.6255(3) 0.0542(3) 0.0334(10) Uani 1 1 d . . . . .
H125 H 0.7099 0.6591 0.0258 0.040 Uiso 1 1 calc R . . . .
C126 C 0.6900(4) 0.5401(3) 0.0255(3) 0.0261(9) Uani 1 1 d . . . . .
H126 H 0.6302 0.5147 -0.0235 0.031 Uiso 1 1 calc R . . . .
C127 C 0.7114(4) 0.3581(3) -0.0565(3) 0.0315(10) Uani 1 1 d . . . . .
C128 C 0.6494(6) 0.2855(4) -0.1179(3) 0.0453(14) Uani 1 1 d . . . . .
H128 H 0.5860 0.2447 -0.1131 0.054 Uiso 1 1 calc R . . . .
C129 C 0.6809(7) 0.2726(4) -0.1872(4) 0.065(2) Uani 1 1 d . . . . .
H129 H 0.6374 0.2232 -0.2301 0.078 Uiso 1 1 calc R . . . .
C130 C 0.7734(8) 0.3299(5) -0.1940(5) 0.079(3) Uani 1 1 d . . . . .
H130 H 0.7932 0.3207 -0.2418 0.095 Uiso 1 1 calc R . . . .
C131 C 0.8390(7) 0.4022(5) -0.1304(5) 0.069(2) Uani 1 1 d . . . . .
H131 H 0.9045 0.4415 -0.1342 0.082 Uiso 1 1 calc R . . . .
C132 C 0.8071(5) 0.4159(4) -0.0615(4) 0.0445(13) Uani 1 1 d . . . . .
H132 H 0.8509 0.4648 -0.0182 0.053 Uiso 1 1 calc R . . . .
C133 C 0.4713(3) 0.3857(3) 0.1673(2) 0.0229(8) Uani 1 1 d . . . . .
C134 C 0.5481(4) 0.4675(3) 0.1840(3) 0.0275(9) Uani 1 1 d . . . . .
H134 H 0.6216 0.4762 0.1850 0.033 Uiso 1 1 calc R . . . .
C135 C 0.5204(5) 0.5367(3) 0.1990(3) 0.0393(12) Uani 1 1 d . . . . .
H135 H 0.5746 0.5914 0.2098 0.047 Uiso 1 1 calc R . . . .
C136 C 0.4144(5) 0.5260(4) 0.1983(3) 0.0450(14) Uani 1 1 d . . . . .
H136 H 0.3948 0.5729 0.2076 0.054 Uiso 1 1 calc R . . . .
C137 C 0.3373(5) 0.4461(4) 0.1839(3) 0.0470(14) Uani 1 1 d . . . . .
H137 H 0.2647 0.4382 0.1849 0.056 Uiso 1 1 calc R . . . .
C138 C 0.3646(4) 0.3773(3) 0.1680(3) 0.0330(10) Uani 1 1 d . . . . .
H138 H 0.3097 0.3229 0.1572 0.040 Uiso 1 1 calc R . . . .
C201 C 0.6417(4) 0.3567(3) 0.4848(3) 0.0310(10) Uani 1 1 d . . . . .
C202 C 0.6226(5) 0.2813(4) 0.5062(3) 0.0462(14) Uani 1 1 d . . . . .
H202 H 0.6454 0.2408 0.4814 0.055 Uiso 1 1 calc R . . . .
C203 C 0.5702(6) 0.2661(4) 0.5640(4) 0.0594(18) Uani 1 1 d . . . . .
H203 H 0.5581 0.2154 0.5793 0.071 Uiso 1 1 calc R . . . .
C204 C 0.5354(7) 0.3243(5) 0.5994(4) 0.071(2) Uani 1 1 d . . . . .
H204 H 0.4994 0.3133 0.6387 0.085 Uiso 1 1 calc R . . . .
C205 C 0.5526(5) 0.3974(5) 0.5783(4) 0.0589(18) Uani 1 1 d . . . . .
H205 H 0.5285 0.4370 0.6031 0.071 Uiso 1 1 calc R . . . .
C206 C 0.6059(4) 0.4147(4) 0.5199(3) 0.0401(12) Uani 1 1 d . . . . .
H206 H 0.6171 0.4654 0.5048 0.048 Uiso 1 1 calc R . . . .
C207 C 0.7646(4) 0.4874(3) 0.4308(3) 0.0268(9) Uani 1 1 d . . . . .
C208 C 0.7159(4) 0.5256(3) 0.3803(3) 0.0362(11) Uani 1 1 d . . . . .
H208 H 0.6532 0.4925 0.3344 0.043 Uiso 1 1 calc R . . . .
C209 C 0.7584(5) 0.6121(4) 0.3963(3) 0.0457(13) Uani 1 1 d . . . . .
H209 H 0.7249 0.6382 0.3613 0.055 Uiso 1 1 calc R . . . .
C210 C 0.8492(5) 0.6602(3) 0.4630(3) 0.0398(12) Uani 1 1 d . . . . .
H210 H 0.8785 0.7194 0.4737 0.048 Uiso 1 1 calc R . . . .
C211 C 0.8977(4) 0.6225(3) 0.5142(3) 0.0324(10) Uani 1 1 d . . . . .
H211 H 0.9603 0.6559 0.5601 0.039 Uiso 1 1 calc R . . . .
C212 C 0.8555(4) 0.5370(3) 0.4991(3) 0.0279(9) Uani 1 1 d . . . . .
H212 H 0.8882 0.5114 0.5351 0.033 Uiso 1 1 calc R . . . .
C213 C 0.8264(4) 0.3437(3) 0.4371(3) 0.0306(10) Uani 1 1 d . . . . .
H21A H 0.8965 0.3934 0.4540 0.037 Uiso 1 1 calc R . . . .
H21B H 0.8226 0.3190 0.4832 0.037 Uiso 1 1 calc R . . . .
C214 C 0.8427(3) 0.2129(3) 0.3762(3) 0.0240(8) Uani 1 1 d . . . . .
C215 C 0.8761(4) 0.1889(3) 0.4456(3) 0.0323(10) Uani 1 1 d . . . . .
H215 H 0.8910 0.2244 0.4972 0.039 Uiso 1 1 calc R . . . .
C216 C 0.8878(4) 0.1126(3) 0.4394(3) 0.0362(11) Uani 1 1 d . . . . .
H216 H 0.9097 0.0961 0.4869 0.043 Uiso 1 1 calc R . . . .
C217 C 0.8679(4) 0.0611(3) 0.3651(3) 0.0349(11) Uani 1 1 d . . . . .
H217 H 0.8761 0.0093 0.3618 0.042 Uiso 1 1 calc R . . . .
C218 C 0.8359(4) 0.0839(3) 0.2949(3) 0.0281(9) Uani 1 1 d . . . . .
H218 H 0.8215 0.0477 0.2438 0.034 Uiso 1 1 calc R . . . .
C219 C 0.8250(3) 0.1604(3) 0.2997(2) 0.0223(8) Uani 1 1 d . . . . .
C220 C 0.7490(4) 0.1406(3) 0.1551(2) 0.0241(8) Uani 1 1 d . . . . .
H22A H 0.6714 0.1029 0.1449 0.029 Uiso 1 1 calc R . . . .
H22B H 0.7918 0.1059 0.1466 0.029 Uiso 1 1 calc R . . . .
C221 C 0.8864(3) 0.2221(3) 0.0665(2) 0.0243(8) Uani 1 1 d . . . . .
C222 C 0.9200(4) 0.1554(3) 0.0542(3) 0.0336(10) Uani 1 1 d . . . . .
H222 H 0.8765 0.1027 0.0592 0.040 Uiso 1 1 calc R . . . .
C223 C 1.0160(5) 0.1653(4) 0.0349(3) 0.0432(13) Uani 1 1 d . . . . .
H223 H 1.0387 0.1198 0.0274 0.052 Uiso 1 1 calc R . . . .
C224 C 1.0787(4) 0.2412(4) 0.0266(4) 0.0480(14) Uani 1 1 d . . . . .
H224 H 1.1439 0.2479 0.0125 0.058 Uiso 1 1 calc R . . . .
C225 C 1.0463(5) 0.3082(4) 0.0389(4) 0.0552(16) Uani 1 1 d . . . . .
H225 H 1.0898 0.3606 0.0335 0.066 Uiso 1 1 calc R . . . .
C226 C 0.9507(4) 0.2986(3) 0.0591(3) 0.0391(12) Uani 1 1 d . . . . .
H226 H 0.9292 0.3446 0.0679 0.047 Uiso 1 1 calc R . . . .
C227 C 0.6529(3) 0.1384(3) -0.0092(3) 0.0239(8) Uani 1 1 d . . . . .
C228 C 0.6788(4) 0.1150(3) -0.0785(3) 0.0295(9) Uani 1 1 d . . . . .
H228 H 0.7539 0.1308 -0.0763 0.035 Uiso 1 1 calc R . . . .
C229 C 0.5958(4) 0.0688(3) -0.1510(3) 0.0343(10) Uani 1 1 d . . . . .
H229 H 0.6142 0.0524 -0.1980 0.041 Uiso 1 1 calc R . . . .
C230 C 0.4862(4) 0.0467(3) -0.1547(3) 0.0353(11) Uani 1 1 d . . . . .
H230 H 0.4293 0.0157 -0.2045 0.042 Uiso 1 1 calc R . . . .
C231 C 0.4596(4) 0.0694(3) -0.0865(3) 0.0314(10) Uani 1 1 d . . . . .
H231 H 0.3843 0.0535 -0.0892 0.038 Uiso 1 1 calc R . . . .
C232 C 0.5418(4) 0.1151(3) -0.0141(3) 0.0283(9) Uani 1 1 d . . . . .
H232 H 0.5227 0.1309 0.0327 0.034 Uiso 1 1 calc R . . . .
C233 C 0.9158(3) 0.3846(3) 0.2767(3) 0.0253(9) Uani 1 1 d . . . . .
C234 C 1.0102(4) 0.3719(3) 0.2684(3) 0.0333(10) Uani 1 1 d . . . . .
H234 H 1.0057 0.3166 0.2500 0.040 Uiso 1 1 calc R . . . .
C235 C 1.1096(4) 0.4390(4) 0.2865(3) 0.0483(15) Uani 1 1 d . . . . .
H235 H 1.1726 0.4292 0.2807 0.058 Uiso 1 1 calc R . . . .
C236 C 1.1182(5) 0.5200(4) 0.3131(3) 0.0514(16) Uani 1 1 d . . . . .
H236 H 1.1869 0.5657 0.3258 0.062 Uiso 1 1 calc R . . . .
C237 C 1.0261(5) 0.5343(3) 0.3210(3) 0.0436(13) Uani 1 1 d . . . . .
H237 H 1.0314 0.5899 0.3389 0.052 Uiso 1 1 calc R . . . .
C238 C 0.9260(4) 0.4672(3) 0.3028(3) 0.0297(10) Uani 1 1 d . . . . .
H238 H 0.8632 0.4775 0.3083 0.036 Uiso 1 1 calc R . . . .
C316 C 0.1008(6) -0.1306(5) 0.3370(4) 0.1181(18) Uani 1 1 d . . . . .
H316 H 0.1030 -0.1527 0.3825 0.142 Uiso 1 1 calc R . . . .
C315 C 0.0833(6) -0.0571(5) 0.3388(4) 0.1181(18) Uani 1 1 d G . . . .
H315 H 0.0736 -0.0289 0.3855 0.142 Uiso 1 1 calc R . . . .
C311 C 0.0801(6) -0.0247(4) 0.2723(5) 0.1181(18) Uani 1 1 d G . . . .
H311 H 0.0682 0.0256 0.2736 0.142 Uiso 1 1 calc R . . . .
C312 C 0.0944(6) -0.0658(5) 0.2041(4) 0.1181(18) Uani 1 1 d G . . . .
H312 H 0.0922 -0.0437 0.1586 0.142 Uiso 1 1 calc R . . . .
C313 C 0.1118(6) -0.1394(5) 0.2023(4) 0.1181(18) Uani 1 1 d G . . . .
H313 H 0.1216 -0.1675 0.1556 0.142 Uiso 1 1 calc R . . . .
C314 C 0.1150(6) -0.1718(4) 0.2687(5) 0.1181(18) Uani 1 1 d G . . . .
H314 H 0.1270 -0.2220 0.2675 0.142 Uiso 1 1 calc R . . . .
C301 C 0.7612(6) 0.8104(5) 0.3165(4) 0.0579(16) Uani 1 1 d . . . . .
H301 H 0.7766 0.7837 0.2720 0.069 Uiso 1 1 calc R . . . .
C302 C 0.6667(6) 0.8264(5) 0.3036(4) 0.0584(16) Uani 1 1 d . . . . .
H302 H 0.6169 0.8101 0.2504 0.070 Uiso 1 1 calc R . . . .
C303 C 0.6443(7) 0.8652(4) 0.3667(5) 0.0656(19) Uani 1 1 d . . . . .
H303 H 0.5803 0.8779 0.3577 0.079 Uiso 1 1 calc R . . . .
C304 C 0.7167(8) 0.8863(5) 0.4453(5) 0.081(3) Uani 1 1 d . . . . .
H304 H 0.7010 0.9119 0.4901 0.097 Uiso 1 1 calc R . . . .
C305 C 0.8110(8) 0.8695(5) 0.4568(5) 0.074(2) Uani 1 1 d . . . . .
H305 H 0.8605 0.8838 0.5098 0.089 Uiso 1 1 calc R . . . .
C306 C 0.8330(6) 0.8327(4) 0.3926(4) 0.0597(17) Uani 1 1 d . . . . .
H306 H 0.8987 0.8225 0.4008 0.072 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 1 0 0.0306 -0.0009 1.0001 -0.0013 0.0483 -0.0808 0.0205
0 -1 0 0.0306 0.0009 -1.0001 0.0013 -0.0483 0.0808 -0.0205
0 0 1 0.0636 0.0002 0.0007 0.9989 0.0752 0.0270 0.0475
0 0 -1 0.0636 -0.0002 -0.0007 -0.9989 -0.0752 -0.0270 -0.0475
-5 2 2 0.0898 -5.0012 1.9881 2.0012 0.3149 0.0766 -0.4693
5 -2 -2 0.0898 5.0012 -1.9881 -2.0012 -0.3149 -0.0766 0.4693
0 -4 5 0.0559 0.0046 -3.9969 4.9997 0.1830 0.4582 0.1556
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
P1 Pd1 Pd2 123.05(3) . . ?
P1 Pd1 P3 105.41(4) . . ?
P1 Pd1 Si1 81.73(4) . . ?
P1 Pd1 Si2 130.60(4) . . ?
P3 Pd1 Pd2 130.19(3) . . ?
P3 Pd1 Si1 154.65(4) . . ?
P3 Pd1 Si2 84.63(4) . . ?
Si1 Pd1 Pd2 54.23(3) . . ?
Si2 Pd1 Pd2 56.32(3) . . ?
Si2 Pd1 Si1 109.51(4) . . ?
P2 Pd2 Pd1 130.91(3) . . ?
P2 Pd2 Si1 84.58(4) . . ?
P2 Pd2 Si2 155.87(4) . . ?
P4 Pd2 Pd1 122.45(3) . . ?
P4 Pd2 P2 104.85(4) . . ?
P4 Pd2 Si1 129.77(4) . . ?
P4 Pd2 Si2 81.79(4) . . ?
Si1 Pd2 Pd1 56.26(3) . . ?
Si1 Pd2 Si2 109.31(4) . . ?
Si2 Pd2 Pd1 54.08(3) . . ?
C101 P1 Pd1 111.58(14) . . ?
C101 P1 C113 101.1(2) . . ?
C107 P1 Pd1 128.3(2) . . ?
C107 P1 C101 102.8(3) . . ?
C107 P1 C113 104.2(2) . . ?
C113 P1 Pd1 105.54(14) . . ?
C120 P2 Pd2 107.98(14) . . ?
C121 P2 Pd2 115.08(15) . . ?
C121 P2 C120 106.0(2) . . ?
C121 P2 C127 100.5(2) . . ?
C127 P2 Pd2 123.22(15) . . ?
C127 P2 C120 102.3(2) . . ?
C201 P3 Pd1 122.73(15) . . ?
C201 P3 C213 102.8(2) . . ?
C207 P3 Pd1 115.02(15) . . ?
C207 P3 C201 100.8(2) . . ?
C207 P3 C213 106.0(2) . . ?
C213 P3 Pd1 107.84(15) . . ?
C220 P4 Pd2 105.67(14) . . ?
C221 P4 Pd2 130.45(15) . . ?
C221 P4 C220 103.8(2) . . ?
C221 P4 C227 102.71(19) . . ?
C227 P4 Pd2 108.15(14) . . ?
C227 P4 C220 103.1(2) . . ?
Pd2 Si1 Pd1 69.51(3) . . ?
N1 Si1 Pd1 101.59(12) . . ?
N1 Si1 Pd2 124.27(13) . . ?
N1 Si1 N2 86.00(16) . . ?
N1 Si1 C133 112.84(18) . . ?
N2 Si1 Pd1 164.93(13) . . ?
N2 Si1 Pd2 95.45(12) . . ?
N2 Si1 C133 97.74(17) . . ?
C133 Si1 Pd1 91.32(13) . . ?
C133 Si1 Pd2 122.01(14) . . ?
Pd1 Si2 Pd2 69.60(3) . . ?
N3 Si2 Pd1 95.13(12) . . ?
N3 Si2 Pd2 164.73(13) . . ?
N3 Si2 C233 98.50(18) . . ?
N4 Si2 Pd1 123.12(13) . . ?
N4 Si2 Pd2 101.83(12) . . ?
N4 Si2 N3 86.21(17) . . ?
N4 Si2 C233 112.16(19) . . ?
C233 Si2 Pd1 123.68(15) . . ?
C233 Si2 Pd2 90.53(13) . . ?
C113 N1 Si1 124.2(3) . . ?
C114 N1 Si1 115.1(3) . . ?
C114 N1 C113 118.5(3) . . ?
C119 N2 Si1 115.0(3) . . ?
C119 N2 C120 122.7(3) . . ?
C120 N2 Si1 122.2(3) . . ?
C213 N3 Si2 122.7(3) . . ?
C214 N3 Si2 115.0(3) . . ?
C214 N3 C213 122.3(4) . . ?
C219 N4 Si2 115.1(3) . . ?
C219 N4 C220 118.2(3) . . ?
C220 N4 Si2 124.7(3) . . ?
C102 C101 P1 118.1(3) . . ?
C102 C101 C106 119.2(4) . . ?
C106 C101 P1 122.7(4) . . ?
C101 C102 C103 121.0(4) . . ?
C104 C103 C102 119.2(5) . . ?
C103 C104 C105 120.4(5) . . ?
C104 C105 C106 120.4(5) . . ?
C105 C106 C101 119.8(5) . . ?
C108 C107 P1 117.5(4) . . ?
C112 C107 P1 124.2(4) . . ?
C112 C107 C108 118.1(5) . . ?
C107 C108 C109 120.9(5) . . ?
C110 C109 C108 120.1(5) . . ?
C109 C110 C111 119.6(5) . . ?
C110 C111 C112 119.9(5) . . ?
C107 C112 C111 121.3(5) . . ?
N1 C113 P1 106.6(3) . . ?
N1 C114 C119 111.5(4) . . ?
C115 C114 N1 128.3(4) . . ?
C115 C114 C119 120.2(4) . . ?
C114 C115 C116 119.8(4) . . ?
C117 C116 C115 120.4(4) . . ?
C116 C117 C118 120.3(4) . . ?
C119 C118 C117 120.2(4) . . ?
N2 C119 C114 112.1(4) . . ?
N2 C119 C118 128.7(4) . . ?
C118 C119 C114 119.1(4) . . ?
N2 C120 P2 107.5(3) . . ?
C122 C121 P2 117.9(3) . . ?
C122 C121 C126 119.4(4) . . ?
C126 C121 P2 122.6(4) . . ?
C123 C122 C121 119.5(5) . . ?
C124 C123 C122 120.7(5) . . ?
C123 C124 C125 119.9(5) . . ?
C126 C125 C124 119.7(5) . . ?
C125 C126 C121 120.7(4) . . ?
C128 C127 P2 119.0(4) . . ?
C128 C127 C132 120.4(5) . . ?
C132 C127 P2 120.6(4) . . ?
C127 C128 C129 119.3(6) . . ?
C130 C129 C128 121.0(7) . . ?
C129 C130 C131 119.9(6) . . ?
C132 C131 C130 119.3(7) . . ?
C127 C132 C131 120.0(6) . . ?
C134 C133 Si1 120.6(3) . . ?
C134 C133 C138 116.0(4) . . ?
C138 C133 Si1 122.7(4) . . ?
C135 C134 C133 122.2(5) . . ?
C136 C135 C134 120.1(5) . . ?
C135 C136 C137 119.1(5) . . ?
C136 C137 C138 120.7(5) . . ?
C137 C138 C133 121.9(5) . . ?
C202 C201 P3 118.8(4) . . ?
C206 C201 P3 121.2(4) . . ?
C206 C201 C202 119.9(5) . . ?
C203 C202 C201 119.5(6) . . ?
C204 C203 C202 120.4(6) . . ?
C205 C204 C203 120.4(6) . . ?
C204 C205 C206 120.5(6) . . ?
C201 C206 C205 119.2(6) . . ?
C208 C207 P3 118.4(4) . . ?
C208 C207 C212 119.2(4) . . ?
C212 C207 P3 122.4(4) . . ?
C207 C208 C209 120.2(5) . . ?
C210 C209 C208 120.0(5) . . ?
C209 C210 C211 120.2(5) . . ?
C212 C211 C210 120.1(5) . . ?
C211 C212 C207 120.3(4) . . ?
N3 C213 P3 107.6(3) . . ?
N3 C214 C215 129.3(4) . . ?
N3 C214 C219 111.5(4) . . ?
C215 C214 C219 119.1(4) . . ?
C214 C215 C216 120.1(4) . . ?
C217 C216 C215 120.5(4) . . ?
C216 C217 C218 120.8(4) . . ?
C217 C218 C219 119.7(4) . . ?
N4 C219 C214 112.0(4) . . ?
N4 C219 C218 128.2(4) . . ?
C218 C219 C214 119.8(4) . . ?
N4 C220 P4 107.2(3) . . ?
C222 C221 P4 121.2(3) . . ?
C226 C221 P4 119.6(4) . . ?
C226 C221 C222 119.1(4) . . ?
C223 C222 C221 120.7(5) . . ?
C224 C223 C222 119.9(5) . . ?
C223 C224 C225 119.9(5) . . ?
C226 C225 C224 120.2(5) . . ?
C221 C226 C225 120.2(5) . . ?
C228 C227 P4 123.6(3) . . ?
C228 C227 C232 118.7(4) . . ?
C232 C227 P4 117.3(3) . . ?
C229 C228 C227 120.5(4) . . ?
C230 C229 C228 119.9(4) . . ?
C231 C230 C229 120.1(4) . . ?
C230 C231 C232 120.3(4) . . ?
C231 C232 C227 120.5(4) . . ?
C234 C233 Si2 121.0(4) . . ?
C238 C233 Si2 120.9(3) . . ?
C238 C233 C234 117.6(4) . . ?
C235 C234 C233 120.8(5) . . ?
C236 C235 C234 120.7(5) . . ?
C235 C236 C237 119.6(5) . . ?
C236 C237 C238 119.9(5) . . ?
C237 C238 C233 121.3(5) . . ?
C315 C316 C314 120.0 . . ?
C311 C315 C316 120.0 . . ?
C315 C311 C312 120.0 . . ?
C311 C312 C313 120.0 . . ?
C314 C313 C312 120.0 . . ?
C313 C314 C316 120.0 . . ?
C306 C301 C302 120.5(7) . . ?
C303 C302 C301 120.3(7) . . ?
C302 C303 C304 119.3(8) . . ?
C305 C304 C303 119.4(7) . . ?
C306 C305 C304 120.1(8) . . ?
C305 C306 C301 120.4(7) . . ?
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 Pd2 2.7856(4) . ?
Pd1 P1 2.3484(11) . ?
Pd1 P3 2.3507(11) . ?
Pd1 Si1 2.4730(11) . ?
Pd1 Si2 2.4068(11) . ?
Pd2 P2 2.3512(11) . ?
Pd2 P4 2.3458(10) . ?
Pd2 Si1 2.4128(11) . ?
Pd2 Si2 2.4732(11) . ?
P1 C101 1.833(5) . ?
P1 C107 1.825(5) . ?
P1 C113 1.836(4) . ?
P2 C120 1.861(4) . ?
P2 C121 1.822(5) . ?
P2 C127 1.848(5) . ?
P3 C201 1.838(5) . ?
P3 C207 1.816(5) . ?
P3 C213 1.856(5) . ?
P4 C220 1.843(4) . ?
P4 C221 1.828(4) . ?
P4 C227 1.834(4) . ?
Si1 N1 1.796(4) . ?
Si1 N2 1.804(4) . ?
Si1 C133 1.898(4) . ?
Si2 N3 1.807(4) . ?
Si2 N4 1.784(4) . ?
Si2 C233 1.907(4) . ?
N1 C113 1.451(5) . ?
N1 C114 1.394(5) . ?
N2 C119 1.380(5) . ?
N2 C120 1.444(5) . ?
N3 C213 1.444(5) . ?
N3 C214 1.384(5) . ?
N4 C219 1.395(5) . ?
N4 C220 1.447(5) . ?
C101 C102 1.388(6) . ?
C101 C106 1.396(6) . ?
C102 C103 1.398(7) . ?
C103 C104 1.380(8) . ?
C104 C105 1.384(8) . ?
C105 C106 1.391(7) . ?
C107 C108 1.382(8) . ?
C107 C112 1.369(8) . ?
C108 C109 1.395(7) . ?
C109 C110 1.368(8) . ?
C110 C111 1.372(8) . ?
C111 C112 1.393(7) . ?
C114 C115 1.380(6) . ?
C114 C119 1.424(6) . ?
C115 C116 1.402(6) . ?
C116 C117 1.379(7) . ?
C117 C118 1.401(6) . ?
C118 C119 1.389(6) . ?
C121 C122 1.390(7) . ?
C121 C126 1.398(6) . ?
C122 C123 1.387(8) . ?
C123 C124 1.376(8) . ?
C124 C125 1.396(7) . ?
C125 C126 1.370(7) . ?
C127 C128 1.380(8) . ?
C127 C132 1.389(7) . ?
C128 C129 1.399(8) . ?
C129 C130 1.369(12) . ?
C130 C131 1.401(12) . ?
C131 C132 1.397(8) . ?
C133 C134 1.398(6) . ?
C133 C138 1.406(6) . ?
C134 C135 1.395(6) . ?
C135 C136 1.380(8) . ?
C136 C137 1.381(9) . ?
C137 C138 1.385(7) . ?
C201 C202 1.401(8) . ?
C201 C206 1.389(7) . ?
C202 C203 1.390(8) . ?
C203 C204 1.383(11) . ?
C204 C205 1.362(11) . ?
C205 C206 1.413(8) . ?
C207 C208 1.382(7) . ?
C207 C212 1.400(6) . ?
C208 C209 1.388(8) . ?
C209 C210 1.379(7) . ?
C210 C211 1.381(7) . ?
C211 C212 1.373(7) . ?
C214 C215 1.390(6) . ?
C214 C219 1.423(6) . ?
C215 C216 1.394(7) . ?
C216 C217 1.375(7) . ?
C217 C218 1.387(7) . ?
C218 C219 1.395(6) . ?
C221 C222 1.398(6) . ?
C221 C226 1.385(7) . ?
C222 C223 1.385(7) . ?
C223 C224 1.377(8) . ?
C224 C225 1.392(9) . ?
C225 C226 1.388(7) . ?
C227 C228 1.388(6) . ?
C227 C232 1.398(6) . ?
C228 C229 1.387(7) . ?
C229 C230 1.385(7) . ?
C230 C231 1.374(7) . ?
C231 C232 1.381(6) . ?
C233 C234 1.405(6) . ?
C233 C238 1.400(6) . ?
C234 C235 1.384(7) . ?
C235 C236 1.383(9) . ?
C236 C237 1.386(9) . ?
C237 C238 1.391(7) . ?
C316 C315 1.3900 . ?
C316 C314 1.3900 . ?
C315 C311 1.3900 . ?
C311 C312 1.3900 . ?
C312 C313 1.3900 . ?
C313 C314 1.3900 . ?
C301 C302 1.376(9) . ?
C301 C306 1.364(9) . ?
C302 C303 1.360(10) . ?
C303 C304 1.404(12) . ?
C304 C305 1.382(12) . ?
C305 C306 1.357(11) . ?
