#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/28/2222877.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2222877
loop_
_publ_author_name
'Jenkins, Hilary A.'
'Masuda, Jason D.'
'Piórko, Adam'
_publ_section_title
;
 (η⁵-Cyclopentadienyl)(η⁶-1,2-dipyrrolidin-1-ylbenzene)iron(II)
 hexafluoridophosphate
;
_journal_coeditor_code           SI2188
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m966
_journal_paper_doi               10.1107/S1600536809028116
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Fe (C5 H5) (C14 H20 N2)] P F6'
_chemical_formula_moiety         'C19 H25 F6 Fe N2 P'
_chemical_formula_sum            'C19 H25 F6 Fe N2 P'
_chemical_formula_weight         482.23
_chemical_name_systematic
;
(η⁵-Cyclopentadienyl)(η⁶-1,2-dipyrrolidin-1-ylbenzene)iron(II)
hexafluoridophosphate
;
_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                93.8450(10)
_cell_angle_beta                 113.2590(10)
_cell_angle_gamma                95.8220(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7303(6)
_cell_length_b                   10.6021(6)
_cell_length_c                   10.6548(6)
_cell_measurement_reflns_used    2668
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      2.798
_cell_measurement_theta_min      23.677
_cell_volume                     997.70(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-PLus (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7374
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .16
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0328
_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)+(0.0452P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                2493
_reflns_number_total             3501
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            si2188.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2222877
_cod_database_fobs_code          2222877
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.67408(4) 0.24243(4) 0.77597(4) 0.03565(13) Uani d . 1 . .
N N1 0.3474(2) 0.07175(19) 0.7496(2) 0.0355(5) Uani d . 1 . .
N N2 0.3557(2) 0.34299(19) 0.7376(2) 0.0369(5) Uani d . 1 . .
C C1 0.4793(3) 0.1542(2) 0.8193(2) 0.0352(6) Uani d . 1 . .
C C2 0.4827(3) 0.2905(2) 0.8161(2) 0.0346(6) Uani d . 1 . .
C C3 0.6194(3) 0.3704(3) 0.8986(3) 0.0434(7) Uani d . 1 . .
H H3A 0.6279 0.4618 0.8844 0.052 Uiso calc R 1 . .
C C4 0.7521(3) 0.3211(3) 0.9780(3) 0.0512(8) Uani d . 1 . .
H H4A 0.8495 0.3787 1.0197 0.061 Uiso calc R 1 . .
C C5 0.7520(3) 0.1888(3) 0.9703(3) 0.0493(7) Uani d . 1 . .
H H5A 0.8491 0.1539 1.0073 0.059 Uiso calc R 1 . .
C C6 0.6191(3) 0.1074(3) 0.8890(3) 0.0425(7) Uani d . 1 . .
H H6A 0.6259 0.0167 0.8668 0.051 Uiso calc R 1 . .
C C7 0.3512(3) -0.0664(2) 0.7431(3) 0.0454(7) Uani d . 1 . .
H H7A 0.3983 -0.0926 0.8354 0.055 Uiso calc R 1 . .
H H7B 0.4065 -0.0930 0.6886 0.055 Uiso calc R 1 . .
C C8 0.1851(3) -0.1220(3) 0.6735(3) 0.0562(8) Uani d . 1 . .
H H8A 0.1530 -0.1386 0.5737 0.067 Uiso calc R 1 . .
H H8B 0.1661 -0.2020 0.7087 0.067 Uiso calc R 1 . .
C C9 0.1023(3) -0.0212(3) 0.7086(4) 0.0620(9) Uani d . 1 . .
H H9A 0.0186 -0.0044 0.6254 0.074 Uiso calc R 1 . .
H H9B 0.0612 -0.0498 0.7739 0.074 Uiso calc R 1 . .
C C10 0.2115(3) 0.0940(3) 0.7695(4) 0.0764(11) Uani d . 1 . .
H H10A 0.2345 0.1108 0.8677 0.092 Uiso calc R 1 . .
H H10B 0.1710 0.1678 0.7244 0.092 Uiso calc R 1 . .
C C11 0.3514(3) 0.4792(3) 0.7581(4) 0.0679(10) Uani d . 1 . .
H H11A 0.4326 0.5284 0.7420 0.081 Uiso calc R 1 . .
H H11B 0.3617 0.5053 0.8517 0.081 Uiso calc R 1 . .
C C12 0.2003(4) 0.4983(3) 0.6547(4) 0.0713(10) Uani d . 1 . .
H H12A 0.1281 0.5017 0.6976 0.086 Uiso calc R 1 . .
H H12B 0.2075 0.5782 0.6149 0.086 Uiso calc R 1 . .
C C13 0.1514(4) 0.3865(3) 0.5463(4) 0.0756(11) Uani d . 1 . .
H H13A 0.1370 0.4149 0.4569 0.091 Uiso calc R 1 . .
H H13B 0.0561 0.3390 0.5387 0.091 Uiso calc R 1 . .
C C14 0.2751(3) 0.3043(3) 0.5904(3) 0.0631(9) Uani d . 1 . .
H H14A 0.2333 0.2137 0.5718 0.076 Uiso calc R 1 . .
H H14B 0.3419 0.3198 0.5425 0.076 Uiso calc R 1 . .
C C21 0.8544(3) 0.2220(4) 0.7290(3) 0.0636(9) Uani d . 1 . .
H H21A 0.9544 0.2032 0.7924 0.076 Uiso calc R 1 . .
C C22 0.7286(4) 0.1314(3) 0.6439(3) 0.0589(9) Uani d . 1 . .
H H22A 0.7238 0.0373 0.6360 0.071 Uiso calc R 1 . .
C C23 0.6132(4) 0.2020(4) 0.5693(3) 0.0625(9) Uani d . 1 . .
H H23A 0.5112 0.1653 0.5009 0.075 Uiso calc R 1 . .
C C24 0.6654(5) 0.3286(4) 0.6074(4) 0.0705(10) Uani d . 1 . .
H H24A 0.6073 0.3993 0.5715 0.085 Uiso calc R 1 . .
C C25 0.8119(5) 0.3425(3) 0.7035(4) 0.0712(10) Uani d . 1 . .
H H25A 0.8767 0.4249 0.7479 0.085 Uiso calc R 1 . .
P P1 0.22457(8) 0.25827(7) 0.16756(8) 0.0460(2) Uani d . 1 . .
F F1 0.3570(2) 0.2424(2) 0.1210(2) 0.1058(8) Uani d . 1 . .
F F2 0.1610(2) 0.35070(18) 0.0551(2) 0.0988(7) Uani d . 1 . .
F F3 0.2889(2) 0.16555(17) 0.2805(2) 0.1010(8) Uani d . 1 . .
F F4 0.0910(2) 0.27354(19) 0.2133(2) 0.0860(6) Uani d . 1 . .
F F5 0.12317(19) 0.14086(16) 0.05954(19) 0.0766(6) Uani d . 1 . .
F F6 0.32525(19) 0.37579(15) 0.27729(18) 0.0713(5) Uani d . 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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C22 Fe1 C21 . . 40.80(12) ?
C22 Fe1 C25 . . 67.36(12) ?
C21 Fe1 C25 . . 40.05(13) ?
C22 Fe1 C23 . . 40.55(12) ?
C21 Fe1 C23 . . 67.63(12) ?
C25 Fe1 C23 . . 66.04(14) ?
C22 Fe1 C24 . . 67.07(13) ?
C21 Fe1 C24 . . 67.07(13) ?
C25 Fe1 C24 . . 39.29(13) ?
C23 Fe1 C24 . . 38.88(12) ?
C22 Fe1 C5 . . 112.92(13) ?
C21 Fe1 C5 . . 100.20(12) ?
C25 Fe1 C5 . . 122.30(15) ?
C23 Fe1 C5 . . 150.64(14) ?
C24 Fe1 C5 . . 161.28(15) ?
C22 Fe1 C4 . . 142.85(13) ?
C21 Fe1 C4 . . 108.64(12) ?
C25 Fe1 C4 . . 103.36(13) ?
C23 Fe1 C4 . . 167.81(14) ?
C24 Fe1 C4 . . 128.99(15) ?
C5 Fe1 C4 . . 39.85(11) ?
C22 Fe1 C3 . . 174.17(12) ?
C21 Fe1 C3 . . 137.04(13) ?
C25 Fe1 C3 . . 107.72(12) ?
C23 Fe1 C3 . . 135.23(13) ?
C24 Fe1 C3 . . 107.17(13) ?
C5 Fe1 C3 . . 72.16(11) ?
C4 Fe1 C3 . . 39.95(10) ?
C22 Fe1 C6 . . 101.81(11) ?
C21 Fe1 C6 . . 117.43(12) ?
C25 Fe1 C6 . . 155.33(14) ?
C23 Fe1 C6 . . 120.86(13) ?
C24 Fe1 C6 . . 158.35(15) ?
C5 Fe1 C6 . . 39.48(10) ?
C4 Fe1 C6 . . 71.30(11) ?
C3 Fe1 C6 . . 83.94(11) ?
C22 Fe1 C2 . . 142.09(12) ?
C21 Fe1 C2 . . 171.95(12) ?
C25 Fe1 C2 . . 131.90(13) ?
C23 Fe1 C2 . . 110.32(11) ?
C24 Fe1 C2 . . 106.23(12) ?
C5 Fe1 C2 . . 85.14(10) ?
C4 Fe1 C2 . . 71.66(10) ?
C3 Fe1 C2 . . 38.97(9) ?
C6 Fe1 C2 . . 70.48(10) ?
C22 Fe1 C1 . . 114.95(11) ?
C21 Fe1 C1 . . 149.61(13) ?
C25 Fe1 C1 . . 166.39(14) ?
C23 Fe1 C1 . . 106.37(11) ?
C24 Fe1 C1 . . 127.86(14) ?
C5 Fe1 C1 . . 70.06(10) ?
C4 Fe1 C1 . . 82.71(10) ?
C3 Fe1 C1 . . 69.04(10) ?
C6 Fe1 C1 . . 38.16(9) ?
C2 Fe1 C1 . . 38.09(9) ?
C1 N1 C10 . . 119.5(2) ?
C1 N1 C7 . . 119.5(2) ?
C10 N1 C7 . . 107.0(2) ?
C2 N2 C11 . . 120.5(2) ?
C2 N2 C14 . . 121.6(2) ?
C11 N2 C14 . . 106.2(2) ?
N1 C1 C6 . . 121.1(2) ?
N1 C1 C2 . . 121.1(2) ?
C6 C1 C2 . . 117.7(2) ?
N1 C1 Fe1 . . 137.22(17) ?
C6 C1 Fe1 . . 64.79(13) ?
C2 C1 Fe1 . . 67.82(13) ?
N2 C2 C3 . . 120.3(2) ?
N2 C2 C1 . . 121.6(2) ?
C3 C2 C1 . . 118.1(2) ?
N2 C2 Fe1 . . 131.77(17) ?
C3 C2 Fe1 . . 66.82(14) ?
C1 C2 Fe1 . . 74.09(14) ?
C4 C3 C2 . . 122.3(3) ?
C4 C3 Fe1 . . 69.64(15) ?
C2 C3 Fe1 . . 74.21(14) ?
C4 C3 H3A . . 118.2 ?
C2 C3 H3A . . 118.2 ?
Fe1 C3 H3A . . 118.2 ?
C5 C4 C3 . . 119.2(3) ?
C5 C4 Fe1 . . 69.55(16) ?
C3 C4 Fe1 . . 70.42(15) ?
C5 C4 H4A . . 119.5 ?
C3 C4 H4A . . 119.5 ?
Fe1 C4 H4A . . 119.5 ?
C6 C5 C4 . . 119.7(3) ?
C6 C5 Fe1 . . 71.92(15) ?
C4 C5 Fe1 . . 70.60(16) ?
C6 C5 H5A . . 119.6 ?
C4 C5 H5A . . 119.6 ?
Fe1 C5 H5A . . 119.6 ?
C5 C6 C1 . . 122.2(3) ?
C5 C6 Fe1 . . 68.60(15) ?
C1 C6 Fe1 . . 77.05(15) ?
C5 C6 H6A . . 118.5 ?
C1 C6 H6A . . 118.5 ?
Fe1 C6 H6A . . 118.5 ?
N1 C7 C8 . . 103.2(2) ?
N1 C7 H7A . . 111.1 ?
C8 C7 H7A . . 111.1 ?
N1 C7 H7B . . 111.1 ?
C8 C7 H7B . . 111.1 ?
H7A C7 H7B . . 109.1 ?
C9 C8 C7 . . 104.9(2) ?
C9 C8 H8A . . 110.8 ?
C7 C8 H8A . . 110.8 ?
C9 C8 H8B . . 110.8 ?
C7 C8 H8B . . 110.8 ?
H8A C8 H8B . . 108.8 ?
C10 C9 C8 . . 107.1(2) ?
C10 C9 H9A . . 110.3 ?
C8 C9 H9A . . 110.3 ?
C10 C9 H9B . . 110.3 ?
C8 C9 H9B . . 110.3 ?
H9A C9 H9B . . 108.6 ?
C9 C10 N1 . . 106.9(2) ?
C9 C10 H10A . . 110.3 ?
N1 C10 H10A . . 110.3 ?
C9 C10 H10B . . 110.3 ?
N1 C10 H10B . . 110.3 ?
H10A C10 H10B . . 108.6 ?
N2 C11 C12 . . 104.5(2) ?
N2 C11 H11A . . 110.9 ?
C12 C11 H11A . . 110.9 ?
N2 C11 H11B . . 110.9 ?
C12 C11 H11B . . 110.9 ?
H11A C11 H11B . . 108.9 ?
C13 C12 C11 . . 106.0(2) ?
C13 C12 H12A . . 110.5 ?
C11 C12 H12A . . 110.5 ?
C13 C12 H12B . . 110.5 ?
C11 C12 H12B . . 110.5 ?
H12A C12 H12B . . 108.7 ?
C12 C13 C14 . . 106.3(3) ?
C12 C13 H13A . . 110.5 ?
C14 C13 H13A . . 110.5 ?
C12 C13 H13B . . 110.5 ?
C14 C13 H13B . . 110.5 ?
H13A C13 H13B . . 108.7 ?
N2 C14 C13 . . 104.1(2) ?
N2 C14 H14A . . 110.9 ?
C13 C14 H14A . . 110.9 ?
N2 C14 H14B . . 110.9 ?
C13 C14 H14B . . 110.9 ?
H14A C14 H14B . . 109.0 ?
C25 C21 C22 . . 106.9(3) ?
C25 C21 Fe1 . . 70.24(17) ?
C22 C21 Fe1 . . 69.70(16) ?
C25 C21 H21A . . 126.5 ?
C22 C21 H21A . . 126.5 ?
Fe1 C21 H21A . . 126.5 ?
C21 C22 C23 . . 106.5(3) ?
C21 C22 Fe1 . . 69.50(16) ?
C23 C22 Fe1 . . 70.05(16) ?
C21 C22 H22A . . 126.7 ?
C23 C22 H22A . . 126.7 ?
Fe1 C22 H22A . . 126.7 ?
C24 C23 C22 . . 108.7(3) ?
C24 C23 Fe1 . . 70.64(18) ?
C22 C23 Fe1 . . 69.40(16) ?
C24 C23 H23A . . 125.7 ?
C22 C23 H23A . . 125.7 ?
Fe1 C23 H23A . . 125.7 ?
C23 C24 C25 . . 108.9(3) ?
C23 C24 Fe1 . . 70.48(18) ?
C25 C24 Fe1 . . 70.11(19) ?
C23 C24 H24A . . 125.5 ?
C25 C24 H24A . . 125.5 ?
Fe1 C24 H24A . . 125.5 ?
C24 C25 C21 . . 109.0(3) ?
C24 C25 Fe1 . . 70.60(19) ?
C21 C25 Fe1 . . 69.71(17) ?
C24 C25 H25A . . 125.5 ?
C21 C25 H25A . . 125.5 ?
Fe1 C25 H25A . . 125.5 ?
F1 P1 F2 . . 89.96(13) ?
F1 P1 F4 . . 179.60(12) ?
F2 P1 F4 . . 89.95(12) ?
F1 P1 F3 . . 89.87(13) ?
F2 P1 F3 . . 179.82(14) ?
F4 P1 F3 . . 90.22(12) ?
F1 P1 F5 . . 90.17(11) ?
F2 P1 F5 . . 89.60(11) ?
F4 P1 F5 . . 89.45(10) ?
F3 P1 F5 . . 90.45(10) ?
F1 P1 F6 . . 90.50(11) ?
F2 P1 F6 . . 90.75(10) ?
F4 P1 F6 . . 89.89(10) ?
F3 P1 F6 . . 89.20(10) ?
F5 P1 F6 . . 179.25(12) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C22 . 2.035(3) ?
Fe1 C21 . 2.032(3) ?
Fe1 C25 . 2.039(3) ?
Fe1 C23 . 2.044(3) ?
Fe1 C24 . 2.046(3) ?
Fe1 C5 . 2.047(3) ?
Fe1 C4 . 2.061(3) ?
Fe1 C3 . 2.071(3) ?
Fe1 C6 . 2.090(2) ?
Fe1 C2 . 2.168(2) ?
Fe1 C1 . 2.252(2) ?
N1 C1 . 1.377(3) ?
N1 C10 . 1.458(3) ?
N1 C7 . 1.467(3) ?
N2 C2 . 1.386(3) ?
N2 C11 . 1.453(3) ?
N2 C14 . 1.456(3) ?
C1 C6 . 1.427(3) ?
C1 C2 . 1.444(3) ?
C2 C3 . 1.417(3) ?
C3 C4 . 1.411(4) ?
C3 H3A . 0.9900 ?
C4 C5 . 1.400(4) ?
C4 H4A . 0.9900 ?
C5 C6 . 1.398(4) ?
C5 H5A . 0.9900 ?
C6 H6A . 0.9900 ?
C7 C8 . 1.520(4) ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C8 C9 . 1.514(4) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C9 C10 . 1.459(4) ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C11 C12 . 1.492(4) ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C12 C13 . 1.495(4) ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C13 C14 . 1.500(4) ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C21 C25 . 1.394(4) ?
C21 C22 . 1.418(4) ?
C21 H21A . 0.9900 ?
C22 C23 . 1.414(4) ?
C22 H22A . 0.9900 ?
C23 C24 . 1.361(4) ?
C23 H23A . 0.9900 ?
C24 C25 . 1.374(5) ?
C24 H24A . 0.9900 ?
C25 H25A . 0.9900 ?
P1 F1 . 1.572(2) ?
P1 F2 . 1.5731(19) ?
P1 F4 . 1.5762(19) ?
P1 F3 . 1.5791(19) ?
P1 F5 . 1.5841(17) ?
P1 F6 . 1.5910(17) ?
