#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:19:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179055 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/17/4301778.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_4301778
loop_
_publ_author_name
'Nathaniel K. Szymczak'
'Dale A. Braden'
'Justin L. Crossland'
'Yevgeniya Turov'
'Lev N. Zakharov'
'David R. Tyler'
_publ_section_title
;
Aqueous Coordination Chemistry of H2: Why is Coordinated H2 Inert to
Substitution by Water intrans-Ru(P2)2(H2)H+-type Complexes (P2= a Chelating
Phosphine)?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2976
_journal_page_last               2984
_journal_paper_doi               10.1021/ic801884x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C56 H51 F6 O2 P5 Ru'
_chemical_formula_weight         1125.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.560(4)
_cell_length_b                   19.896(5)
_cell_length_c                   15.819(3)
_cell_measurement_temperature    173(2)
_cell_volume                     5212(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26986
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  0.9796
_exptl_absorpt_correction_T_min  0.9172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.086
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4734
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0660
_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)+(0.0777P)²+13.7920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                3567
_reflns_number_total             4734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801884x_si_002_2.cif
_cod_data_source_block           nate8b
_cod_database_code               4301778
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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
Ru1 Ru 0.27444(3) 0.2500 0.37439(4) 0.0238(2) Uani 1 2 d S . .
P1 P 0.18155(8) 0.17313(8) 0.31932(10) 0.0365(4) Uani 1 1 d . . .
P2 P 0.37071(8) 0.32687(7) 0.41893(9) 0.0301(3) Uani 1 1 d . . .
O1 O 0.2119(4) 0.2500 0.5028(4) 0.0576(18) Uani 1 2 d S . .
C1 C 0.0795(8) 0.2136(6) 0.3345(8) 0.032(2) Uani 0.50 1 d P . 1
C1A C 0.0870(8) 0.2215(6) 0.2870(8) 0.032(2) Uani 0.50 1 d P . 2
C2 C 0.4720(3) 0.2868(3) 0.4150(5) 0.062(2) Uani 1 1 d . . .
C3 C 0.1567(3) 0.0972(3) 0.3798(4) 0.0429(15) Uani 1 1 d . . .
C4 C 0.1050(4) 0.1018(5) 0.4498(5) 0.069(2) Uani 1 1 d . . .
H4A H 0.0812 0.1437 0.4641 0.083 Uiso 1 1 calc R . .
C5 C 0.0886(6) 0.0460(6) 0.4976(5) 0.096(4) Uani 1 1 d . . .
H5A H 0.0544 0.0496 0.5456 0.115 Uiso 1 1 calc R . .
C6 C 0.1214(7) -0.0146(6) 0.4766(5) 0.097(4) Uani 1 1 d . . .
H6A H 0.1088 -0.0534 0.5091 0.117 Uiso 1 1 calc R . .
C7 C 0.1732(6) -0.0201(4) 0.4078(5) 0.075(2) Uani 1 1 d . . .
H7A H 0.1966 -0.0622 0.3937 0.090 Uiso 1 1 calc R . .
C8 C 0.1904(4) 0.0362(3) 0.3600(4) 0.0484(16) Uani 1 1 d . . .
H8A H 0.2259 0.0327 0.3131 0.058 Uiso 1 1 calc R . .
C9 C 0.1865(4) 0.1404(3) 0.2116(4) 0.0432(15) Uani 1 1 d . . .
C10 C 0.1273(4) 0.0946(3) 0.1838(4) 0.0469(16) Uani 1 1 d . . .
H10A H 0.0887 0.0775 0.2227 0.056 Uiso 1 1 calc R . .
C11 C 0.1253(5) 0.0746(3) 0.0998(5) 0.059(2) Uani 1 1 d . . .
H11A H 0.0853 0.0438 0.0811 0.071 Uiso 1 1 calc R . .
C21 C 0.3480(7) 0.3634(6) 0.5314(4) 0.032(3) Uani 0.50 1 d PG . 1
C22 C 0.2872(7) 0.4110(6) 0.5411(5) 0.039(3) Uani 0.50 1 d PG . 1
H22A H 0.2627 0.4305 0.4927 0.047 Uiso 0.50 1 calc PR . 1
C23 C 0.2625(6) 0.4301(5) 0.6215(6) 0.051(3) Uani 0.50 1 d PG . 1
H23A H 0.2210 0.4626 0.6281 0.061 Uiso 0.50 1 calc PR . 1
C24 C 0.2984(7) 0.4016(5) 0.6923(4) 0.062(4) Uani 0.50 1 d PG . 1
H24A H 0.2815 0.4146 0.7473 0.074 Uiso 0.50 1 calc PR . 1
C25 C 0.3592(7) 0.3539(5) 0.6827(4) 0.065(3) Uani 0.50 1 d PG . 1
H25A H 0.3838 0.3344 0.7311 0.078 Uiso 0.50 1 calc PR . 1
C26 C 0.3840(6) 0.3349(5) 0.6023(5) 0.052(3) Uani 0.50 1 d PG . 1
H26A H 0.4255 0.3023 0.5957 0.062 Uiso 0.50 1 calc PR . 1
C21A C 0.3721(7) 0.3519(6) 0.5255(4) 0.032(3) Uani 0.50 1 d PG . 2
C22A C 0.3050(6) 0.3863(6) 0.5557(5) 0.039(3) Uani 0.50 1 d PG . 2
H22B H 0.2623 0.3979 0.5183 0.047 Uiso 0.50 1 calc PR . 2
C23A C 0.3003(5) 0.4037(5) 0.6407(6) 0.051(3) Uani 0.50 1 d PG . 2
H23B H 0.2544 0.4272 0.6614 0.061 Uiso 0.50 1 calc PR . 2
C24A C 0.3627(6) 0.3866(5) 0.6954(4) 0.062(4) Uani 0.50 1 d PG . 2
H24B H 0.3595 0.3985 0.7535 0.074 Uiso 0.50 1 calc PR . 2
C25A C 0.4298(5) 0.3522(5) 0.6652(5) 0.065(3) Uani 0.50 1 d PG . 2
H25B H 0.4724 0.3406 0.7026 0.078 Uiso 0.50 1 calc PR . 2
C26A C 0.4345(5) 0.3349(5) 0.5802(5) 0.052(3) Uani 0.50 1 d PG . 2
H26B H 0.4804 0.3114 0.5596 0.062 Uiso 0.50 1 calc PR . 2
C12 C 0.1816(6) 0.0994(4) 0.0434(5) 0.074(2) Uani 1 1 d . . .
H12A H 0.1802 0.0851 -0.0139 0.088 Uiso 1 1 calc R . .
C13 C 0.2393(6) 0.1442(4) 0.0692(5) 0.081(3) Uani 1 1 d . . .
H13A H 0.2772 0.1616 0.0297 0.097 Uiso 1 1 calc R . .
C14 C 0.2422(5) 0.1642(4) 0.1534(4) 0.059(2) Uani 1 1 d . . .
H14A H 0.2830 0.1947 0.1714 0.071 Uiso 1 1 calc R . .
C15 C 0.3924(3) 0.4032(3) 0.3585(3) 0.0324(13) Uani 1 1 d . . .
C16 C 0.3978(4) 0.3980(3) 0.2714(4) 0.0430(15) Uani 1 1 d . . .
H16A H 0.3868 0.3563 0.2444 0.052 Uiso 1 1 calc R . .
C17 C 0.4191(5) 0.4533(4) 0.2236(5) 0.065(2) Uani 1 1 d . . .
H17A H 0.4237 0.4489 0.1640 0.078 Uiso 1 1 calc R . .
C18 C 0.4335(5) 0.5140(4) 0.2605(5) 0.071(2) Uani 1 1 d . . .
H18A H 0.4476 0.5518 0.2268 0.085 Uiso 1 1 calc R . .
C19 C 0.4276(5) 0.5202(4) 0.3458(5) 0.068(2) Uani 1 1 d . . .
H19A H 0.4375 0.5626 0.3715 0.082 Uiso 1 1 calc R . .
C20 C 0.4074(4) 0.4653(3) 0.3962(4) 0.0480(16) Uani 1 1 d . . .
H20A H 0.4039 0.4702 0.4558 0.058 Uiso 1 1 calc R . .
P3 P 0.94028(16) 0.2500 0.5632(2) 0.0728(10) Uani 1 2 d SD . .
F1 F 1.0351(3) 0.2500 0.5532(4) 0.0771(19) Uani 1 2 d SD . .
F2 F 0.8462(4) 0.2500 0.5704(7) 0.192(6) Uani 1 2 d SD . .
F3 F 0.9488(9) 0.2500 0.6640(10) 0.096(4) Uiso 0.50 2 d SP . .
F4 F 0.9363(14) 0.3273(8) 0.5637(18) 0.226(10) Uiso 0.50 1 d PD . .
F5 F 0.9323(19) 0.2500 0.4652(11) 0.215(12) Uiso 0.50 2 d SPD . .
F3A F 0.9484(9) 0.3092(7) 0.6262(9) 0.127(5) Uiso 0.50 1 d PD . .
F4A F 0.9362(5) 0.3047(4) 0.4866(5) 0.061(2) Uiso 0.50 1 d PD . .
H1 H 0.322(5) 0.2500 0.293(5) 0.04(2) Uiso 1 2 d S . .
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'
O O 0.0106 0.0060 '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'
Ru Ru -1.2594 0.8363 '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
O1 Ru1 P2 92.39(13) . 7_565 ?
O1 Ru1 P2 92.39(13) . . ?
P2 Ru1 P2 82.53(7) 7_565 . ?
O1 Ru1 P1 91.89(13) . 7_565 ?
P2 Ru1 P1 175.70(6) 7_565 7_565 ?
P2 Ru1 P1 97.71(5) . 7_565 ?
O1 Ru1 P1 91.89(13) . . ?
P2 Ru1 P1 97.71(5) 7_565 . ?
P2 Ru1 P1 175.70(6) . . ?
P1 Ru1 P1 81.73(8) 7_565 . ?
O1 Ru1 H1 175(3) . . ?
P2 Ru1 H1 84(2) 7_565 . ?
P2 Ru1 H1 84(2) . . ?
P1 Ru1 H1 92(2) 7_565 . ?
P1 Ru1 H1 92(2) . . ?
C9 P1 C3 101.7(3) . . ?
C9 P1 C1 108.1(4) . . ?
C3 P1 C1 94.8(4) . . ?
C9 P1 C1A 88.1(4) . . ?
C3 P1 C1A 111.8(4) . . ?
C1 P1 C1A 23.6(4) . . ?
C9 P1 Ru1 123.5(2) . . ?
C3 P1 Ru1 119.5(2) . . ?
C1 P1 Ru1 105.2(4) . . ?
C1A P1 Ru1 108.1(4) . . ?
C21A P2 C15 105.3(5) . . ?
C21A P2 C2 98.2(4) . . ?
C15 P2 C2 99.2(3) . . ?
C21A P2 C21 13.1(5) . . ?
C15 P2 C21 101.8(4) . . ?
C2 P2 C21 111.3(4) . . ?
C21A P2 Ru1 119.2(4) . . ?
C15 P2 Ru1 121.56(19) . . ?
C2 P2 Ru1 109.1(2) . . ?
C21 P2 Ru1 112.9(4) . . ?
C1 C1 P1 115.3(4) 7_565 . ?
C1A C1A P1 120.3(4) 7_565 . ?
C2 C2 P2 115.4(2) 7_565 . ?
C8 C3 C4 119.1(7) . . ?
C8 C3 P1 121.2(5) . . ?
C4 C3 P1 119.7(6) . . ?
C5 C4 C3 120.3(8) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C6 C5 C4 120.2(8) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C5 C6 C7 120.4(9) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C8 C7 C6 119.5(9) . . ?
C8 C7 H7A 120.3 . . ?
C6 C7 H7A 120.3 . . ?
C3 C8 C7 120.6(7) . . ?
C3 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C14 C9 C10 118.6(6) . . ?
C14 C9 P1 121.8(5) . . ?
C10 C9 P1 119.3(5) . . ?
C11 C10 C9 120.0(7) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C12 C11 C10 120.0(6) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 P2 119.4(5) . . ?
C26 C21 P2 119.9(5) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C21 C26 H26A 120.0 . . ?
C22A C21A C26A 120.0 . . ?
C22A C21A P2 117.3(6) . . ?
C26A C21A P2 122.5(6) . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22B 120.0 . . ?
C21A C22A H22B 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23B 120.0 . . ?
C24A C23A H23B 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24B 120.0 . . ?
C23A C24A H24B 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25B 120.0 . . ?
C26A C25A H25B 120.0 . . ?
C25A C26A C21A 120.0 . . ?
C25A C26A H26B 120.0 . . ?
C21A C26A H26B 120.0 . . ?
C13 C12 C11 120.8(7) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C14 119.7(8) . . ?
C12 C13 H13A 120.2 . . ?
C14 C13 H13A 120.2 . . ?
C9 C14 C13 120.9(7) . . ?
C9 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C16 C15 C20 118.6(6) . . ?
C16 C15 P2 118.1(5) . . ?
C20 C15 P2 123.2(4) . . ?
C17 C16 C15 120.2(6) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C18 C17 C16 121.1(7) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C19 C18 C17 119.5(7) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
C18 C19 C20 121.0(7) . . ?
C18 C19 H19A 119.5 . . ?
C20 C19 H19A 119.5 . . ?
C19 C20 C15 119.5(6) . . ?
C19 C20 H20A 120.2 . . ?
C15 C20 H20A 120.2 . . ?
F5 P3 F4 90.1(11) . 7_565 ?
F5 P3 F4 90.1(11) . . ?
F4 P3 F4 175.1(17) 7_565 . ?
F5 P3 F3A 130.4(6) . 7_565 ?
F4 P3 F3A 40.6(9) 7_565 7_565 ?
F4 P3 F3A 139.5(15) . 7_565 ?
F5 P3 F3A 130.4(6) . . ?
F4 P3 F3A 139.5(15) 7_565 . ?
F4 P3 F3A 40.6(9) . . ?
F3A P3 F3A 99.0(12) 7_565 . ?
F5 P3 F2 89.3(13) . . ?
F4 P3 F2 87.5(9) 7_565 . ?
F4 P3 F2 87.5(9) . . ?
F3A P3 F2 92.3(6) 7_565 . ?
F3A P3 F2 92.3(6) . . ?
F5 P3 F1 89.1(12) . . ?
F4 P3 F1 92.5(9) 7_565 . ?
F4 P3 F1 92.5(9) . . ?
F3A P3 F1 88.7(6) 7_565 . ?
F3A P3 F1 88.7(6) . . ?
F2 P3 F1 178.5(5) . . ?
F5 P3 F3 179.8(13) . . ?
F4 P3 F3 89.9(11) 7_565 . ?
F4 P3 F3 89.9(11) . . ?
F3A P3 F3 49.5(6) 7_565 . ?
F3A P3 F3 49.5(6) . . ?
F2 P3 F3 90.8(7) . . ?
F1 P3 F3 90.7(6) . . ?
F5 P3 F4A 41.9(3) . 7_565 ?
F4 P3 F4A 48.3(10) 7_565 7_565 ?
F4 P3 F4A 132.0(12) . 7_565 ?
F3A P3 F4A 88.5(6) 7_565 7_565 ?
F3A P3 F4A 171.8(7) . 7_565 ?
F2 P3 F4A 90.8(4) . 7_565 ?
F1 P3 F4A 88.1(3) . 7_565 ?
F3 P3 F4A 138.1(3) . 7_565 ?
F5 P3 F4A 41.9(3) . . ?
F4 P3 F4A 132.0(12) 7_565 . ?
F4 P3 F4A 48.3(10) . . ?
F3A P3 F4A 171.8(7) 7_565 . ?
F3A P3 F4A 88.5(6) . . ?
F2 P3 F4A 90.8(4) . . ?
F1 P3 F4A 88.1(3) . . ?
F3 P3 F4A 138.1(3) . . ?
F4A P3 F4A 83.8(6) 7_565 . ?
F3A F3 F3A 126.1(17) 7_565 . ?
F3A F3 P3 63.1(8) 7_565 . ?
F3A F3 P3 63.1(8) . . ?
F3A F4 F4A 138.7(18) . . ?
F3A F4 P3 70.2(12) . . ?
F4A F4 P3 69.5(10) . . ?
F4A F5 F4A 145(2) 7_565 . ?
F4A F5 P3 72.6(10) 7_565 . ?
F4A F5 P3 72.6(10) . . ?
F4 F3A F3 135.9(17) . . ?
F4 F3A P3 69.2(11) . . ?
F3 F3A P3 67.3(9) . . ?
F5 F4A F4 127.4(14) . . ?
F5 F4A P3 65.5(10) . . ?
F4 F4A P3 62.2(8) . . ?
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
Ru1 O1 2.280(6) . ?
Ru1 P2 2.3188(15) 7_565 ?
Ru1 P2 2.3189(15) . ?
Ru1 P1 2.3377(15) 7_565 ?
Ru1 P1 2.3377(15) . ?
Ru1 H1 1.51(8) . ?
P1 C9 1.827(6) . ?
P1 C3 1.835(6) . ?
P1 C1 1.888(13) . ?
P1 C1A 1.907(13) . ?
P2 C21A 1.758(7) . ?
P2 C15 1.830(6) . ?
P2 C2 1.858(6) . ?
P2 C21 1.959(7) . ?
C1 C1 1.45(3) 7_565 ?
C1A C1A 1.14(2) 7_565 ?
C2 C2 1.466(12) 7_565 ?
C3 C8 1.372(9) . ?
C3 C4 1.402(9) . ?
C4 C5 1.370(12) . ?
C4 H4A 0.9500 . ?
C5 C6 1.365(14) . ?
C5 H5A 0.9500 . ?
C6 C7 1.390(12) . ?
C6 H6A 0.9500 . ?
C7 C8 1.381(9) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C14 1.386(9) . ?
C9 C10 1.408(8) . ?
C10 C11 1.388(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.380(11) . ?
C11 H11A 0.9500 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C21A C22A 1.3900 . ?
C21A C26A 1.3900 . ?
C22A C23A 1.3900 . ?
C22A H22B 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23B 0.9500 . ?
C24A C25A 1.3900 . ?
C24A H24B 0.9500 . ?
C25A C26A 1.3900 . ?
C25A H25B 0.9500 . ?
C26A H26B 0.9500 . ?
C12 C13 1.370(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.392(10) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.384(8) . ?
C15 C20 1.396(8) . ?
C16 C17 1.380(9) . ?
C16 H16A 0.9500 . ?
C17 C18 1.363(10) . ?
C17 H17A 0.9500 . ?
C18 C19 1.359(11) . ?
C18 H18A 0.9500 . ?
C19 C20 1.392(9) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
P3 F5 1.555(17) . ?
P3 F4 1.539(16) 7_565 ?
P3 F4 1.539(16) . ?
P3 F3A 1.549(12) 7_565 ?
P3 F3A 1.549(12) . ?
P3 F2 1.562(7) . ?
P3 F1 1.577(6) . ?
P3 F3 1.602(16) . ?
P3 F4A 1.630(8) 7_565 ?
P3 F4A 1.630(8) . ?
F3 F3A 1.321(16) 7_565 ?
F3 F3A 1.321(16) . ?
F4 F3A 1.07(2) . ?
F4 F4A 1.30(2) . ?
F5 F4A 1.141(10) 7_565 ?
F5 F4A 1.142(10) . ?
