#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:16:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179782 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/78/7007805.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_7007805
loop_
_publ_author_name
'Uzelmeier, Calvin E.'
'Smucker, Bradley W.'
'Reinheimer, Eric W.'
'Shatruk, Mikhail'
'O'Neal, Amanda W'
'Fourmigué, Marc'
'Dunbar, Kim R.'
_publ_section_title
;
 A series of complexes of the phosphorus-based TTF ligand o-P2 with the
 metal ions Fe(II), Co(II), Ni(II), Pd(II), Pt(II), and Ag(I).
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5259
_journal_page_last               5268
_journal_paper_doi               10.1039/b610659e
_journal_year                    2006
_chemical_formula_moiety
'2(C64 H52 P4 Pd S8), 4(C8.18 H8.41), C14 H16, 4(B F4)'
_chemical_formula_sum            'C174.72 H153.64 B4 F16 P8 Pd2 S16'
_chemical_formula_weight         3572.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
SHELXL-97, PLATON, and text editor.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 127.400(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            1
_cell_length_a                   24.549(5)
_cell_length_b                   14.287(5)
_cell_length_c                   15.527(5)
_cell_measurement_temperature    163(2)
_cell_volume                     4326(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_av_sigmaI/netI    0.1091
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24743
_diffrn_reflns_theta_full        28.54
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1832.3
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.702
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.0041(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         5530
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1326P)²+3.6259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2248
_refine_ls_wR_factor_ref         0.2440
_reflns_number_gt                3479
_reflns_number_total             5530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b610659e.txt
_cod_data_source_block           pdp2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7007805
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.0000 0.0000 -1.0000 0.02240(9) Uani 1 4 d S . .
S1 S 0.01285(3) -0.10292(4) -0.67930(4) 0.03335(16) Uani 1 1 d . . .
S2 S 0.09256(3) -0.10247(5) -0.41870(4) 0.03878(18) Uani 1 1 d . . .
P1 P 0.02408(2) -0.11046(4) -0.86945(4) 0.02498(15) Uani 1 1 d . . .
C1 C 0.01704(8) -0.04708(15) -0.77640(13) 0.0267(6) Uani 1 1 d . . .
C2 C 0.03476(13) 0.0000 -0.6023(2) 0.0324(9) Uani 1 2 d S . .
C3 C 0.06973(12) 0.0000 -0.4945(2) 0.0306(9) Uani 1 2 d S . .
C4 C 0.14514(10) -0.04659(19) -0.29142(16) 0.0435(8) Uani 1 1 d . . .
C5 C 0.18472(13) -0.1108(3) -0.19649(19) 0.0700(12) Uani 1 1 d . . .
H5A H 0.2126 -0.0739 -0.1296 0.105 Uiso 1 1 calc R . .
H5B H 0.2147 -0.1504 -0.2030 0.105 Uiso 1 1 calc R . .
H5C H 0.1529 -0.1503 -0.1944 0.105 Uiso 1 1 calc R . .
C101 C -0.03346(10) -0.20733(16) -0.90855(15) 0.0332(7) Uani 1 1 d . . .
C102 C -0.01444(15) -0.29722(19) -0.9123(3) 0.0874(17) Uani 1 1 d . . .
H10C H 0.0292 -0.3095 -0.8951 0.105 Uiso 1 1 calc R . .
C103 C -0.06051(18) -0.3689(3) -0.9416(4) 0.140(3) Uani 1 1 d . . .
H10E H -0.0471 -0.4309 -0.9434 0.168 Uiso 1 1 calc R . .
C104 C -0.12258(17) -0.3562(2) -0.9675(3) 0.0933(17) Uani 1 1 d . . .
H10B H -0.1524 -0.4078 -0.9868 0.112 Uiso 1 1 calc R . .
C105 C -0.14265(12) -0.2676(2) -0.96589(19) 0.0641(10) Uani 1 1 d . . .
H10D H -0.1868 -0.2571 -0.9844 0.077 Uiso 1 1 calc R . .
C106 C -0.09785(10) -0.1919(2) -0.93670(17) 0.0483(8) Uani 1 1 d . . .
H10A H -0.1120 -0.1301 -0.9364 0.058 Uiso 1 1 calc R . .
C111 C 0.10923(9) -0.15988(15) -0.78953(14) 0.0294(6) Uani 1 1 d . . .
C112 C 0.15457(10) -0.13492(19) -0.81062(16) 0.0428(7) Uani 1 1 d . . .
H11C H 0.1406 -0.0923 -0.8676 0.051 Uiso 1 1 calc R . .
C113 C 0.21989(11) -0.1718(2) -0.7492(2) 0.0609(10) Uani 1 1 d . . .
H11E H 0.2512 -0.1544 -0.7632 0.073 Uiso 1 1 calc R . .
C114 C 0.23931(12) -0.2339(2) -0.6673(2) 0.0586(10) Uani 1 1 d . . .
H11D H 0.2841 -0.2600 -0.6256 0.070 Uiso 1 1 calc R . .
C115 C 0.19464(12) -0.25884(19) -0.64484(18) 0.0477(9) Uani 1 1 d . . .
H11B H 0.2090 -0.3012 -0.5875 0.057 Uiso 1 1 calc R . .
C116 C 0.12908(10) -0.22201(16) -0.70605(16) 0.0375(7) Uani 1 1 d . . .
H11A H 0.0980 -0.2389 -0.6913 0.045 Uiso 1 1 calc R . .
C1P C 0.3437(5) 0.0059(3) -0.2125(8) 0.117(3) Uiso 0.2949(19) 1 d PD A -1
H1P1 H 0.3193 -0.0415 -0.2020 0.175 Uiso 0.2949(19) 1 calc PR A -1
H1P2 H 0.3350 0.0680 -0.1962 0.175 Uiso 0.2949(19) 1 calc PR A -1
H1P3 H 0.3930 -0.0071 -0.1638 0.175 Uiso 0.2949(19) 1 calc PR A -1
C2P C 0.31861(14) 0.0034(2) -0.3285(2) 0.0428(15) Uiso 0.590(4) 2 d SPGD A -1
C3P C 0.24786(14) -0.0041(4) -0.4048(3) 0.0501(17) Uiso 0.2949(19) 1 d PGD A -1
H3P H 0.2198 -0.0072 -0.3819 0.060 Uiso 0.2949(19) 1 calc PR A -1
C4P C 0.21822(18) -0.0071(3) -0.5146(2) 0.0950(19) Uiso 0.2949(19) 1 d PGD A -1
H4P H 0.1699 -0.0122 -0.5667 0.114 Uiso 0.2949(19) 1 calc PR A -1
C5P C 0.2593(3) -0.0026(4) -0.5482(2) 0.067(2) Uiso 0.590(4) 2 d SPGD A -1
H5P H 0.2391 -0.0047 -0.6232 0.081 Uiso 0.2949(19) 1 calc PR A -1
C6P C 0.3301(2) 0.0049(6) -0.4719(3) 0.084(3) Uiso 0.2949(19) 1 d PGD A -1
H6P H 0.3582 0.0080 -0.4948 0.101 Uiso 0.2949(19) 1 calc PR A -1
C7P C 0.35972(16) 0.0079(5) -0.3620(3) 0.0520(18) Uiso 0.2949(19) 1 d PGD A -1
H7P H 0.4081 0.0130 -0.3099 0.062 Uiso 0.2949(19) 1 calc PR A -1
C1Q C 0.21376(18) -0.0076(4) -0.5268(2) 0.0950(19) Uiso 0.2051(19) 1 d PGD A -2
H1Q1 H 0.1858 0.0453 -0.5343 0.142 Uiso 0.2051(19) 1 calc PR A -2
H1Q2 H 0.1880 -0.0659 -0.5439 0.142 Uiso 0.2051(19) 1 calc PR A -2
H1Q3 H 0.2252 0.0005 -0.5769 0.142 Uiso 0.410(4) 2 calc SPR A -2
C2Q C 0.2684(2) -0.0110(2) -0.4305(3) 0.087(4) Uiso 0.2051(19) 1 d PGD A -2
C3Q C 0.2619(2) -0.0137(2) -0.3476(4) 0.050(3) Uiso 0.2051(19) 1 d PGD A -2
H3Q H 0.2177 -0.0134 -0.3644 0.060 Uiso 0.2051(19) 1 calc PR A -2
C4Q C 0.3202(3) -0.0169(3) -0.2402(3) 0.117(3) Uiso 0.2051(19) 1 d PGD A -2
H4Q H 0.3158 -0.0187 -0.1835 0.140 Uiso 0.2051(19) 1 calc PR A -2
C5Q C 0.3849(2) -0.0173(3) -0.2156(4) 0.080(5) Uiso 0.2051(19) 1 d PGD A -2
H5Q H 0.4247 -0.0195 -0.1422 0.096 Uiso 0.2051(19) 1 calc PR A -2
C6Q C 0.3913(2) -0.0146(3) -0.2986(4) 0.095(5) Uiso 0.2051(19) 1 d PGD A -2
H6Q H 0.4355 -0.0149 -0.2818 0.114 Uiso 0.2051(19) 1 calc PR A -2
C7Q C 0.3331(2) -0.0114(2) -0.4060(4) 0.102(5) Uiso 0.2051(19) 1 d PGD A -2
H7Q H 0.3375 -0.0095 -0.4627 0.123 Uiso 0.2051(19) 1 calc PR A -2
C1S C 0.0488(3) -0.3722(3) -0.5896(7) 0.137(8) Uiso 0.25 1 d PGDU A -3
H1S1 H 0.0858 -0.3297 -0.5711 0.206 Uiso 0.25 1 calc PR A -3
H1S2 H 0.0068 -0.3556 -0.6610 0.206 Uiso 0.25 1 calc PR A -3
H1S3 H 0.0618 -0.4367 -0.5913 0.206 Uiso 0.25 1 calc PR A -3
C2S C 0.03743(8) -0.36464(15) -0.51123(11) 0.096(3) Uiso 0.25 1 d PGDU A -3
C3S C -0.02914(8) -0.35090(15) -0.54576(11) 0.103(5) Uiso 0.25 1 d PGDU A -3
H3S H -0.0661 -0.3485 -0.6210 0.124 Uiso 0.25 1 calc PR A -3
C4S C -0.04164(8) -0.34068(16) -0.47013(12) 0.096(3) Uiso 0.25 1 d PGDU A -3
H4S H -0.0871 -0.3313 -0.4937 0.115 Uiso 0.25 1 calc PR A -3
C5S C 0.01243(8) -0.34420(16) -0.35997(12) 0.0293(18) Uiso 0.25 1 d PGDU A -3
H5S H 0.0039 -0.3372 -0.3083 0.035 Uiso 0.25 1 calc PR A -3
C6S C 0.07900(8) -0.35795(15) -0.32544(11) 0.039(2) Uiso 0.25 1 d PGDU A -3
H6S H 0.1159 -0.3604 -0.2501 0.046 Uiso 0.25 1 calc PR A -3
C7S C 0.09150(8) -0.36817(15) -0.40106(11) 0.089(4) Uiso 0.25 1 d PGDU A -3
H7S H 0.1370 -0.3776 -0.3775 0.107 Uiso 0.25 1 calc PR A -3
B1 B 0.24760(12) -0.01307(19) 0.09312(14) 0.097(3) Uani 0.50 1 d PG . .
F1 F 0.28134(12) -0.0001(2) 0.20370(14) 0.0954(12) Uani 1 2 d SG . .
F2 F 0.18187(12) -0.00008(19) 0.03859(15) 0.0837(11) Uani 1 2 d SG . .
F3 F 0.27591(12) 0.03722(18) 0.04913(15) 0.0997(18) Uani 0.50 1 d PG . .
F4 F 0.26067(10) -0.11270(19) 0.07778(12) 0.0762(13) Uani 0.50 1 d PG . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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
P1 Pd1 P1 180.0 2_553 6 ?
P1 Pd1 P1 84.65(4) 2_553 5_553 ?
P1 Pd1 P1 95.35(4) 6 5_553 ?
P1 Pd1 P1 95.35(4) 2_553 . ?
P1 Pd1 P1 84.65(4) 6 . ?
P1 Pd1 P1 180.0 5_553 . ?
C2 S1 C1 92.88(13) . . ?
C3 S2 C4 95.33(12) . . ?
C101 P1 C1 102.67(12) . . ?
C101 P1 C111 105.97(10) . . ?
C1 P1 C111 106.30(9) . . ?
C101 P1 Pd1 119.48(6) . . ?
C1 P1 Pd1 104.99(8) . . ?
C111 P1 Pd1 115.88(9) . . ?
C1 C1 S1 116.90(8) 6 . ?
C1 C1 P1 120.20(7) 6 . ?
S1 C1 P1 122.86(13) . . ?
C3 C2 S1 123.25(7) . . ?
C3 C2 S1 123.25(7) . 6 ?
S1 C2 S1 113.28(16) . 6 ?
C2 C3 S2 122.88(8) . 6 ?
C2 C3 S2 122.88(8) . . ?
S2 C3 S2 114.16(16) 6 . ?
C4 C4 C5 128.02(16) 6 . ?
C4 C4 S2 116.91(9) 6 . ?
C5 C4 S2 115.1(2) . . ?
C106 C101 C102 119.2(3) . . ?
C106 C101 P1 119.88(19) . . ?
C102 C101 P1 120.9(2) . . ?
C101 C102 C103 118.3(4) . . ?
C104 C103 C102 123.7(4) . . ?
C103 C104 C105 118.8(3) . . ?
C104 C105 C106 119.9(3) . . ?
C101 C106 C105 120.0(3) . . ?
C112 C111 C116 120.50(19) . . ?
C112 C111 P1 119.90(16) . . ?
C116 C111 P1 119.6(2) . . ?
C113 C112 C111 120.2(2) . . ?
C114 C113 C112 119.3(3) . . ?
C113 C114 C115 121.1(2) . . ?
C116 C115 C114 119.9(2) . . ?
C115 C116 C111 119.0(3) . . ?
C3P C2P C7P 120.0 . . ?
C3P C2P C1P 114.3(5) . . ?
C7P C2P C1P 125.7(5) . . ?
C4P C3P C2P 120.0 . . ?
C3P C4P C5P 120.0 . . ?
C6P C5P C4P 120.0 . . ?
C7P C6P C5P 120.0 . . ?
C6P C7P C2P 120.0 . . ?
C1Q C2Q C3Q 117.4(4) . . ?
C1Q C2Q C7Q 122.6(4) . . ?
C3Q C2Q C7Q 120.0 . . ?
C4Q C3Q C2Q 120.0 . . ?
C3Q C4Q C5Q 120.0 . . ?
C6Q C5Q C4Q 120.0 . . ?
C5Q C6Q C7Q 120.0 . . ?
C6Q C7Q C2Q 120.0 . . ?
C3S C2S C7S 120.0 . . ?
C3S C2S C1S 118.8(3) . . ?
C7S C2S C1S 121.2(3) . . ?
C2S C3S C4S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C7S C6S C5S 120.0 . . ?
C6S C7S C2S 120.0 . . ?
B1 B1 F3 105.6(2) 6 6 ?
B1 B1 F2 81.8 6 . ?
F3 B1 F2 123.4 6 . ?
B1 B1 F1 82.3 6 . ?
F3 B1 F1 125.7 6 . ?
F2 B1 F1 110.9 . . ?
B1 B1 F3 59.8 6 . ?
F3 B1 F3 45.8(2) 6 . ?
F2 B1 F3 112.8 . . ?
F1 B1 F3 115.1 . . ?
B1 B1 F4 160.6 6 . ?
F3 B1 F4 55.0(2) 6 . ?
F2 B1 F4 109.3 . . ?
F1 B1 F4 107.2 . . ?
F3 B1 F4 100.8 . . ?
B1 B1 F4 15.6 6 6 ?
F3 B1 F4 90.02(18) 6 6 ?
F2 B1 F4 91.2 . 6 ?
F1 B1 F4 90.5 . 6 ?
F3 B1 F4 44.2 . 6 ?
F4 B1 F4 144.9 . 6 ?
B1 F1 B1 15.4(2) . 6 ?
B1 F2 B1 16.5(2) . 6 ?
F3 F3 B1 74.4(2) 6 6 ?
F3 F3 F4 145.73(13) 6 6 ?
B1 F3 F4 71.37(10) 6 6 ?
F3 F3 B1 59.8 6 . ?
B1 F3 B1 14.6(2) 6 . ?
F4 F3 B1 85.94(13) 6 . ?
F3 F4 B1 53.62(13) 6 . ?
F3 F4 B1 49.82(17) 6 6 ?
B1 F4 B1 3.8 . 6 ?
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 P1 2.3438(8) 2_553 ?
Pd1 P1 2.3438(8) 6 ?
Pd1 P1 2.3438(8) 5_553 ?
Pd1 P1 2.3438(8) . ?
S1 C2 1.7604(18) . ?
S1 C1 1.763(2) . ?
S2 C3 1.7440(17) . ?
S2 C4 1.764(2) . ?
P1 C101 1.799(2) . ?
P1 C1 1.800(2) . ?
P1 C111 1.8046(19) . ?
C1 C1 1.345(4) 6 ?
C2 C3 1.339(4) . ?
C2 S1 1.7604(17) 6 ?
C3 S2 1.7440(17) 6 ?
C4 C4 1.331(6) 6 ?
C4 C5 1.489(4) . ?
C101 C106 1.378(4) . ?
C101 C102 1.380(4) . ?
C102 C103 1.382(5) . ?
C103 C104 1.331(6) . ?
C104 C105 1.363(5) . ?
C105 C106 1.407(4) . ?
C111 C112 1.384(4) . ?
C111 C116 1.392(3) . ?
C112 C113 1.378(3) . ?
C113 C114 1.377(4) . ?
C114 C115 1.384(5) . ?
C115 C116 1.383(3) . ?
C1P C2P 1.509(13) . ?
C2P C3P 1.3900 . ?
C2P C7P 1.3900 . ?
C3P C4P 1.3900 . ?
C4P C5P 1.3900 . ?
C5P C6P 1.3900 . ?
C6P C7P 1.3900 . ?
C1Q C2Q 1.265(4) . ?
C2Q C3Q 1.3900 . ?
C2Q C7Q 1.3900 . ?
C3Q C4Q 1.3900 . ?
C4Q C5Q 1.3900 . ?
C5Q C6Q 1.3900 . ?
C6Q C7Q 1.3900 . ?
C1S C2S 1.410(10) . ?
C2S C3S 1.3900 . ?
C2S C7S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
C6S C7S 1.3900 . ?
B1 B1 0.373(5) 6 ?
B1 F3 1.2826(14) 6 ?
B1 F2 1.3022 . ?
B1 F1 1.3932 . ?
B1 F3 1.4290 . ?
B1 F4 1.5096 . ?
B1 F4 1.866(5) 6 ?
F1 B1 1.3935 6 ?
F2 B1 1.3025 6 ?
F3 F3 1.064(5) 6 ?
F3 B1 1.2826(15) 6 ?
F3 F4 1.305(4) 6 ?
F4 F3 1.305(4) 6 ?
F4 B1 1.866(5) 6 ?
