#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:37:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179757 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005345.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_7005345
loop_
_publ_author_name
'Kühnert, Janett'
'Dusek, Michal'
'Demel, Jan'
'Lang, Heinrich'
'Stepnicka, Petr'
_publ_section_title
;
 Synthesis, coordination and catalytic use of
 1-(diphenylphosphino)-1'-carbamoylferrocenes with pyridyl-containing
 N-substituents.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2802
_journal_page_last               2811
_journal_paper_doi               10.1039/b701012e
_journal_year                    2007
_chemical_formula_moiety         'C60 H54 Cl2 Fe2 N4 O2 P2 Pd, 2 (C H Cl3)'
_chemical_formula_sum            'C64 H56 Cl14 Fe2 N4 O2 P2 Pd'
_chemical_formula_weight         1689.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.48(2)
_cell_angle_beta                 102.39(2)
_cell_angle_gamma                91.18(2)
_cell_formula_units_Z            1
_cell_length_a                   11.069(2)
_cell_length_b                   12.650(3)
_cell_length_c                   13.042(4)
_cell_measurement_reflns_used    13230
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.52
_cell_volume                     1779.3(8)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Oxford KM4 CCD diffractometer'
_diffrn_measurement_method       'ω and π scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24109
_diffrn_reflns_theta_full        26.58
_diffrn_reflns_theta_max         26.58
_diffrn_reflns_theta_min         2.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.2 (release 11-05-2006 CrysAlis171 .NET)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       red
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
?
;
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         7356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0631P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                5406
_reflns_number_total             7356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701012e.txt
_cod_data_source_block           jk13sq
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005345
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 1.0000 0.0000 0.5000 0.01903(9) Uani 1 2 d S . .
Fe Fe 0.79869(3) 0.22826(3) 0.66532(3) 0.02153(10) Uani 1 1 d . . .
Cl Cl 0.93863(6) 0.10793(6) 0.36433(5) 0.02942(16) Uani 1 1 d . . .
P P 0.79395(6) -0.00512(5) 0.51344(5) 0.01985(15) Uani 1 1 d . . .
O O 0.75636(19) 0.50045(15) 0.75214(16) 0.0364(5) Uani 1 1 d . . .
N1 N 0.9205(2) 0.51892(18) 0.67698(18) 0.0290(5) Uani 1 1 d . . .
H1N H 0.9938 0.4932 0.6666 0.035 Uiso 1 1 d R . .
N2 N 0.8305(2) 0.5172(2) 0.3769(2) 0.0450(7) Uani 1 1 d . . .
C1 C 0.7292(2) 0.1190(2) 0.5432(2) 0.0225(6) Uani 1 1 d . . .
C2 C 0.6440(2) 0.1335(2) 0.6111(2) 0.0294(6) Uani 1 1 d . . .
H2 H 0.6141 0.0810 0.6471 0.035 Uiso 1 1 calc R . .
C3 C 0.6133(3) 0.2416(2) 0.6140(3) 0.0354(7) Uani 1 1 d . . .
H3 H 0.5596 0.2722 0.6523 0.042 Uiso 1 1 calc R . .
C4 C 0.6782(3) 0.2954(2) 0.5487(2) 0.0337(7) Uani 1 1 d . . .
H4 H 0.6740 0.3671 0.5367 0.040 Uiso 1 1 calc R . .
C5 C 0.7503(3) 0.2214(2) 0.5051(2) 0.0280(6) Uani 1 1 d . . .
H5 H 0.8022 0.2360 0.4600 0.034 Uiso 1 1 calc R . .
C6 C 0.8887(2) 0.3559(2) 0.7522(2) 0.0250(6) Uani 1 1 d . . .
C7 C 0.9742(2) 0.2914(2) 0.7110(2) 0.0257(6) Uani 1 1 d . . .
H7 H 1.0242 0.3131 0.6668 0.031 Uiso 1 1 calc R . .
C8 C 0.9703(2) 0.1897(2) 0.7487(2) 0.0279(6) Uani 1 1 d . . .
H8 H 1.0167 0.1328 0.7332 0.034 Uiso 1 1 calc R . .
C9 C 0.8839(3) 0.1891(2) 0.8138(2) 0.0315(7) Uani 1 1 d . . .
H9 H 0.8638 0.1318 0.8491 0.038 Uiso 1 1 calc R . .
C10 C 0.8328(3) 0.2909(2) 0.8164(2) 0.0307(6) Uani 1 1 d . . .
H10 H 0.7733 0.3118 0.8535 0.037 Uiso 1 1 calc R . .
C11 C 0.8499(2) 0.4641(2) 0.7280(2) 0.0251(6) Uani 1 1 d . . .
C12 C 0.7039(2) -0.0554(2) 0.38577(19) 0.0218(5) Uani 1 1 d . . .
C13 C 0.6138(2) 0.0017(2) 0.3255(2) 0.0278(6) Uani 1 1 d . . .
H13 H 0.5942 0.0679 0.3512 0.033 Uiso 1 1 calc R . .
C14 C 0.5521(3) -0.0391(3) 0.2267(2) 0.0382(7) Uani 1 1 d . . .
H14 H 0.4915 0.0000 0.1863 0.046 Uiso 1 1 calc R . .
C15 C 0.5802(3) -0.1371(3) 0.1880(2) 0.0436(8) Uani 1 1 d . . .
H15 H 0.5384 -0.1641 0.1217 0.052 Uiso 1 1 calc R . .
C16 C 0.6697(3) -0.1951(3) 0.2471(2) 0.0429(8) Uani 1 1 d . . .
H16 H 0.6881 -0.2616 0.2212 0.052 Uiso 1 1 calc R . .
C17 C 0.7323(3) -0.1542(2) 0.3453(2) 0.0330(7) Uani 1 1 d . . .
H17 H 0.7940 -0.1930 0.3847 0.040 Uiso 1 1 calc R . .
C18 C 0.7459(2) -0.0882(2) 0.6081(2) 0.0212(5) Uani 1 1 d . . .
C19 C 0.6412(2) -0.1556(2) 0.5793(2) 0.0250(6) Uani 1 1 d . . .
H19 H 0.5986 -0.1631 0.5094 0.030 Uiso 1 1 calc R . .
C20 C 0.6001(3) -0.2118(2) 0.6545(2) 0.0301(6) Uani 1 1 d . . .
H20 H 0.5299 -0.2563 0.6350 0.036 Uiso 1 1 calc R . .
C21 C 0.6632(3) -0.2013(2) 0.7575(2) 0.0328(7) Uani 1 1 d . . .
H21 H 0.6358 -0.2393 0.8075 0.039 Uiso 1 1 calc R . .
C22 C 0.7672(3) -0.1348(2) 0.7876(2) 0.0308(6) Uani 1 1 d . . .
H22 H 0.8095 -0.1279 0.8575 0.037 Uiso 1 1 calc R . .
C23 C 0.8083(2) -0.0783(2) 0.7124(2) 0.0259(6) Uani 1 1 d . . .
H23 H 0.8782 -0.0336 0.7325 0.031 Uiso 1 1 calc R . .
C24 C 0.8936(3) 0.6265(2) 0.6461(2) 0.0372(7) Uani 1 1 d . . .
H24B H 0.9551 0.6758 0.6889 0.045 Uiso 1 1 calc R . .
H24A H 0.8133 0.6451 0.6588 0.045 Uiso 1 1 calc R . .
C25 C 0.8940(3) 0.6365(2) 0.5305(2) 0.0335(7) Uani 1 1 d . . .
H25A H 0.8872 0.7108 0.5162 0.040 Uiso 1 1 calc R . .
H25B H 0.9733 0.6141 0.5184 0.040 Uiso 1 1 calc R . .
C26 C 0.7941(3) 0.5747(2) 0.4534(2) 0.0294(6) Uani 1 1 d . . .
C27 C 0.7437(4) 0.4628(4) 0.3051(3) 0.0655(12) Uani 1 1 d . . .
H27 H 0.7694 0.4212 0.2529 0.079 Uiso 1 1 calc R . .
C28 C 0.6194(3) 0.4639(3) 0.3028(3) 0.0548(10) Uani 1 1 d . . .
H28 H 0.5625 0.4258 0.2500 0.066 Uiso 1 1 calc R . .
C29 C 0.5825(3) 0.5221(3) 0.3798(3) 0.0481(9) Uani 1 1 d . . .
H29 H 0.4990 0.5247 0.3812 0.058 Uiso 1 1 calc R . .
C30 C 0.6698(3) 0.5777(2) 0.4565(3) 0.0470(9) Uani 1 1 d . . .
H30 H 0.6453 0.6174 0.5104 0.056 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 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
P P 0.1023 0.0942 '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
Cl Pd Cl 180.0 2_756 . ?
Cl Pd P 93.78(3) 2_756 . ?
Cl Pd P 86.22(3) . . ?
Cl Pd P 86.22(3) 2_756 2_756 ?
Cl Pd P 93.78(3) . 2_756 ?
P Pd P 180.0 . 2_756 ?
C6 Fe C3 115.45(11) . . ?
C6 Fe C10 41.27(11) . . ?
C3 Fe C10 103.91(13) . . ?
C6 Fe C4 102.78(12) . . ?
C3 Fe C4 40.88(12) . . ?
C10 Fe C4 121.34(12) . . ?
C6 Fe C7 41.20(11) . . ?
C3 Fe C7 152.08(12) . . ?
C10 Fe C7 68.63(11) . . ?
C4 Fe C7 118.57(12) . . ?
C6 Fe C5 122.70(11) . . ?
C3 Fe C5 68.73(12) . . ?
C10 Fe C5 159.12(11) . . ?
C4 Fe C5 40.58(11) . . ?
C7 Fe C5 108.23(11) . . ?
C6 Fe C2 151.70(11) . . ?
C3 Fe C2 40.71(11) . . ?
C10 Fe C2 118.71(12) . . ?
C4 Fe C2 68.80(12) . . ?
C7 Fe C2 166.36(11) . . ?
C5 Fe C2 69.21(12) . . ?
C6 Fe C1 162.76(10) . . ?
C3 Fe C1 68.84(11) . . ?
C10 Fe C1 155.95(11) . . ?
C4 Fe C1 68.97(11) . . ?
C7 Fe C1 128.33(11) . . ?
C5 Fe C1 41.45(10) . . ?
C2 Fe C1 41.05(11) . . ?
C6 Fe C9 68.73(11) . . ?
C3 Fe C9 124.87(13) . . ?
C10 Fe C9 40.56(11) . . ?
C4 Fe C9 159.94(12) . . ?
C7 Fe C9 67.70(11) . . ?
C5 Fe C9 159.10(12) . . ?
C2 Fe C9 109.62(12) . . ?
C1 Fe C9 123.86(11) . . ?
C6 Fe C8 68.70(11) . . ?
C3 Fe C8 163.60(12) . . ?
C10 Fe C8 68.12(12) . . ?
C4 Fe C8 155.52(12) . . ?
C7 Fe C8 40.18(11) . . ?
C5 Fe C8 123.68(12) . . ?
C2 Fe C8 129.29(11) . . ?
C1 Fe C8 112.27(11) . . ?
C9 Fe C8 40.02(11) . . ?
C1 P C12 106.16(12) . . ?
C1 P C18 101.43(12) . . ?
C12 P C18 105.20(12) . . ?
C1 P Pd 116.69(9) . . ?
C12 P Pd 106.69(9) . . ?
C18 P Pd 119.50(9) . . ?
C11 N1 C24 122.8(2) . . ?
C11 N1 H1N 120.6 . . ?
C24 N1 H1N 116.2 . . ?
C26 N2 C27 117.8(3) . . ?
C2 C1 C5 107.0(2) . . ?
C2 C1 P 124.7(2) . . ?
C5 C1 P 128.3(2) . . ?
C2 C1 Fe 69.11(15) . . ?
C5 C1 Fe 68.84(15) . . ?
P C1 Fe 127.29(14) . . ?
C3 C2 C1 108.1(2) . . ?
C3 C2 Fe 69.31(16) . . ?
C1 C2 Fe 69.84(15) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe C2 H2 126.5 . . ?
C2 C3 C4 108.6(3) . . ?
C2 C3 Fe 69.98(16) . . ?
C4 C3 Fe 69.74(16) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Fe C3 H3 126.1 . . ?
C5 C4 C3 108.4(3) . . ?
C5 C4 Fe 69.80(16) . . ?
C3 C4 Fe 69.39(17) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe C4 H4 126.6 . . ?
C4 C5 C1 108.0(2) . . ?
C4 C5 Fe 69.62(16) . . ?
C1 C5 Fe 69.71(15) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe C5 H5 126.2 . . ?
C7 C6 C10 106.7(2) . . ?
C7 C6 C11 129.6(2) . . ?
C10 C6 C11 123.5(2) . . ?
C7 C6 Fe 69.78(15) . . ?
C10 C6 Fe 69.61(15) . . ?
C11 C6 Fe 120.54(19) . . ?
C8 C7 C6 108.7(2) . . ?
C8 C7 Fe 70.78(15) . . ?
C6 C7 Fe 69.01(15) . . ?
C8 C7 H7 125.6 . . ?
C6 C7 H7 125.6 . . ?
Fe C7 H7 126.1 . . ?
C7 C8 C9 108.2(2) . . ?
C7 C8 Fe 69.04(15) . . ?
C9 C8 Fe 69.94(16) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe C8 H8 126.7 . . ?
C8 C9 C10 108.3(2) . . ?
C8 C9 Fe 70.05(15) . . ?
C10 C9 Fe 68.76(16) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe C9 H9 126.9 . . ?
C9 C10 C6 108.1(2) . . ?
C9 C10 Fe 70.67(16) . . ?
C6 C10 Fe 69.13(15) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe C10 H10 125.8 . . ?
O C11 N1 122.5(3) . . ?
O C11 C6 121.4(2) . . ?
N1 C11 C6 116.1(2) . . ?
C13 C12 C17 118.9(2) . . ?
C13 C12 P 123.0(2) . . ?
C17 C12 P 118.1(2) . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C12 120.7(3) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C23 C18 C19 119.0(2) . . ?
C23 C18 P 119.6(2) . . ?
C19 C18 P 121.2(2) . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C18 C23 C22 120.6(3) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
N1 C24 C25 111.4(2) . . ?
N1 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
N1 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
H24B C24 H24A 108.0 . . ?
C26 C25 C24 115.9(3) . . ?
C26 C25 H25A 108.3 . . ?
C24 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
C24 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
N2 C26 C30 120.4(3) . . ?
N2 C26 C25 116.0(3) . . ?
C30 C26 C25 123.5(3) . . ?
N2 C27 C28 124.5(3) . . ?
N2 C27 H27 117.7 . . ?
C28 C27 H27 117.7 . . ?
C29 C28 C27 117.7(3) . . ?
C29 C28 H28 121.1 . . ?
C27 C28 H28 121.1 . . ?
C28 C29 C30 119.4(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C26 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C26 C30 H30 119.9 . . ?
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
Pd Cl 2.2960(9) 2_756 ?
Pd Cl 2.2960(9) . ?
Pd P 2.3245(8) . ?
Pd P 2.3246(8) 2_756 ?
Fe C6 2.027(3) . ?
Fe C3 2.031(3) . ?
Fe C10 2.033(3) . ?
Fe C4 2.036(3) . ?
Fe C7 2.037(3) . ?
Fe C5 2.038(3) . ?
Fe C2 2.040(3) . ?
Fe C1 2.050(3) . ?
Fe C9 2.059(3) . ?
Fe C8 2.060(3) . ?
P C1 1.795(3) . ?
P C12 1.818(3) . ?
P C18 1.824(3) . ?
O C11 1.235(3) . ?
N1 C11 1.338(3) . ?
N1 C24 1.461(4) . ?
N1 H1N 0.9142 . ?
N2 C26 1.335(4) . ?
N2 C27 1.336(4) . ?
C1 C2 1.434(4) . ?
C1 C5 1.447(4) . ?
C2 C3 1.416(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.420(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.413(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.430(4) . ?
C6 C10 1.431(4) . ?
C6 C11 1.475(4) . ?
C7 C8 1.408(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.409(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.419(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C12 C13 1.378(4) . ?
C12 C17 1.395(4) . ?
C13 C14 1.386(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.385(4) . ?
C18 C19 1.394(4) . ?
C19 C20 1.392(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.371(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.393(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.521(4) . ?
C24 H24B 0.9700 . ?
C24 H24A 0.9700 . ?
C25 C26 1.496(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C30 1.386(4) . ?
C27 C28 1.370(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.347(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.379(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.014 -0.006 0.000 609.8 54.5
