#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:44:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179391 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/88/4328879.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_4328879
loop_
_publ_author_name
'Lei He'
'Dongxin Ma'
'Lian Duan'
'Yongge Wei'
'Juan Qiao'
'Deqiang Zhang'
'Guifang Dong'
'Liduo Wang'
'Yong Qiu'
_publ_section_title
;
 Control of Intramolecular π-π Stacking Interaction in Cationic Iridium
 Complexes via Fluorination of Pendant Phenyl Rings
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4502
_journal_page_last               4510
_journal_paper_doi               10.1021/ic2021325
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C36 H22 F11 Ir N5 P'
_chemical_formula_weight         956.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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            16
_cell_length_a                   18.067(3)
_cell_length_b                   18.067(3)
_cell_length_c                   43.026(9)
_cell_measurement_temperature    153.2(2)
_cell_volume                     14044(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153.2(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            49205
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    3.942
_exptl_absorpt_correction_T_max  0.2610
_exptl_absorpt_correction_T_min  0.1975
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_description       Block
_exptl_crystal_F_000             7424
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.47
_refine_diff_density_max         1.256
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         6900
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0402P)²+109.5036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                6326
_reflns_number_total             6900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2021325_si_003.cif
_cod_data_source_block           test
_cod_original_cell_volume        14045(4)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4328879
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'
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
Ir Ir 0.292945(12) 0.512392(11) 0.014550(5) 0.02728(9) Uani 1 1 d . . .
P1 P 0.0000 0.7500 0.10857(5) 0.0425(6) Uani 1 2 d S . .
P2 P 0.5000 0.7500 0.1250 0.0925(18) Uani 1 4 d S . .
F1 F 0.2831(3) 0.6483(3) 0.09524(11) 0.0677(13) Uani 1 1 d . . .
F2 F 0.2644(4) 0.5707(4) 0.14856(12) 0.115(3) Uani 1 1 d . . .
F3 F 0.1463(5) 0.4781(4) 0.15436(14) 0.143(4) Uani 1 1 d . . .
F4 F 0.0467(4) 0.4657(4) 0.10702(19) 0.134(3) Uani 1 1 d . . .
F5 F 0.0670(3) 0.5425(3) 0.05446(13) 0.0787(15) Uani 1 1 d . . .
F6 F 0.0000 0.7500 0.07224(15) 0.138(5) Uani 1 2 d S . .
F7 F 0.0876(3) 0.7543(4) 0.10789(14) 0.099(2) Uani 1 1 d . . .
F8 F 0.0063(4) 0.6628(3) 0.10911(17) 0.117(2) Uani 1 1 d . . .
F9 F 0.0000 0.7500 0.14509(14) 0.079(2) Uani 1 2 d S . .
F10 F 0.4287(4) 0.6966(4) 0.1258(2) 0.141(3) Uani 1 1 d . . .
F11 F 0.5000 0.7500 0.08934(19) 0.176(7) Uani 1 2 d S . .
N1 N 0.2187(3) 0.4855(3) -0.01935(13) 0.0408(13) Uani 1 1 d . . .
N2 N 0.3685(3) 0.5238(3) 0.04964(12) 0.0384(12) Uani 1 1 d . . .
N3 N 0.3368(3) 0.5939(3) -0.01790(11) 0.0282(10) Uani 1 1 d . . .
N4 N 0.2401(2) 0.6146(2) 0.02631(11) 0.0271(10) Uani 1 1 d . . .
N5 N 0.1863(3) 0.6364(3) 0.04692(12) 0.0326(11) Uani 1 1 d . . .
C1 C 0.3449(4) 0.4245(3) -0.00341(16) 0.0407(15) Uani 1 1 d . . .
C2 C 0.4113(4) 0.3916(4) 0.00672(19) 0.0511(19) Uani 1 1 d . . .
H2 H 0.4363 0.4119 0.0236 0.061 Uiso 1 1 calc R . .
C3 C 0.4399(5) 0.3306(4) -0.0076(2) 0.070(3) Uani 1 1 d . . .
H3 H 0.4840 0.3104 -0.0004 0.084 Uiso 1 1 calc R . .
C4 C 0.4050(5) 0.2987(4) -0.0322(2) 0.074(3) Uani 1 1 d . . .
H4 H 0.4252 0.2568 -0.0415 0.088 Uiso 1 1 calc R . .
C5 C 0.3394(5) 0.3285(4) -0.0435(2) 0.065(2) Uani 1 1 d . . .
H5 H 0.3161 0.3076 -0.0606 0.079 Uiso 1 1 calc R . .
C6 C 0.3082(4) 0.3913(4) -0.02847(18) 0.0482(18) Uani 1 1 d . . .
C7 C 0.2382(5) 0.4259(4) -0.03729(16) 0.0499(18) Uani 1 1 d . . .
C8 C 0.1881(6) 0.3999(5) -0.05969(19) 0.066(2) Uani 1 1 d . . .
H8 H 0.1997 0.3582 -0.0714 0.079 Uiso 1 1 calc R . .
C9 C 0.1226(6) 0.4355(6) -0.0643(2) 0.081(3) Uani 1 1 d . . .
H9 H 0.0891 0.4178 -0.0790 0.097 Uiso 1 1 calc R . .
C10 C 0.1061(5) 0.4977(6) -0.0473(2) 0.077(3) Uani 1 1 d . . .
H10 H 0.0623 0.5236 -0.0507 0.092 Uiso 1 1 calc R . .
C11 C 0.1553(4) 0.5206(5) -0.02512(19) 0.057(2) Uani 1 1 d . . .
H11 H 0.1441 0.5627 -0.0136 0.069 Uiso 1 1 calc R . .
C12 C 0.2491(4) 0.4410(3) 0.04506(16) 0.0436(16) Uani 1 1 d . . .
C13 C 0.1847(5) 0.3989(4) 0.0420(2) 0.058(2) Uani 1 1 d . . .
H13 H 0.1556 0.4042 0.0244 0.070 Uiso 1 1 calc R . .
C14 C 0.1639(8) 0.3502(5) 0.0646(3) 0.100(4) Uani 1 1 d . . .
H14 H 0.1204 0.3233 0.0620 0.120 Uiso 1 1 calc R . .
C15 C 0.2045(9) 0.3401(5) 0.0905(3) 0.110(5) Uani 1 1 d . . .
H15 H 0.1887 0.3068 0.1056 0.132 Uiso 1 1 calc R . .
C16 C 0.2699(7) 0.3790(5) 0.0947(2) 0.090(4) Uani 1 1 d . . .
H16 H 0.2988 0.3714 0.1122 0.108 Uiso 1 1 calc R . .
C17 C 0.2914(5) 0.4299(4) 0.07193(18) 0.055(2) Uani 1 1 d . . .
C18 C 0.3580(5) 0.4763(4) 0.07420(16) 0.053(2) Uani 1 1 d . . .
C19 C 0.4094(7) 0.4786(6) 0.0984(2) 0.083(3) Uani 1 1 d . . .
H19 H 0.4034 0.4475 0.1155 0.099 Uiso 1 1 calc R . .
C20 C 0.4688(6) 0.5264(8) 0.0974(2) 0.096(4) Uani 1 1 d . . .
H20 H 0.5031 0.5269 0.1136 0.115 Uiso 1 1 calc R . .
C21 C 0.4773(5) 0.5727(6) 0.0728(2) 0.076(3) Uani 1 1 d . . .
H21 H 0.5168 0.6056 0.0720 0.091 Uiso 1 1 calc R . .
C22 C 0.4262(4) 0.5698(4) 0.04916(17) 0.0496(17) Uani 1 1 d . . .
H22 H 0.4322 0.6011 0.0322 0.060 Uiso 1 1 calc R . .
C23 C 0.3896(3) 0.5815(3) -0.03929(14) 0.0341(13) Uani 1 1 d . . .
H23 H 0.4136 0.5359 -0.0395 0.041 Uiso 1 1 calc R . .
C24 C 0.4093(4) 0.6340(4) -0.06091(16) 0.0453(16) Uani 1 1 d . . .
H24 H 0.4460 0.6239 -0.0755 0.054 Uiso 1 1 calc R . .
C25 C 0.3741(4) 0.7018(4) -0.06078(17) 0.0503(18) Uani 1 1 d . . .
H25 H 0.3868 0.7379 -0.0753 0.060 Uiso 1 1 calc R . .
C26 C 0.3206(4) 0.7153(4) -0.03916(16) 0.0429(15) Uani 1 1 d . . .
H26 H 0.2962 0.7606 -0.0388 0.052 Uiso 1 1 calc R . .
C27 C 0.3031(3) 0.6608(3) -0.01791(13) 0.0311(12) Uani 1 1 d . . .
C28 C 0.2475(3) 0.6700(3) 0.00635(14) 0.0308(12) Uani 1 1 d . . .
C29 C 0.1980(4) 0.7282(4) 0.01335(16) 0.0434(16) Uani 1 1 d . . .
H29 H 0.1921 0.7726 0.0027 0.052 Uiso 1 1 calc R . .
C30 C 0.1610(4) 0.7050(4) 0.03902(17) 0.0438(16) Uani 1 1 d . . .
H30 H 0.1246 0.7315 0.0495 0.053 Uiso 1 1 calc R . .
C31 C 0.1744(3) 0.5961(3) 0.07440(14) 0.0347(13) Uani 1 1 d . . .
C32 C 0.2247(4) 0.6028(4) 0.09858(16) 0.0471(17) Uani 1 1 d . . .
C33 C 0.2159(6) 0.5643(5) 0.12541(19) 0.072(3) Uani 1 1 d . . .
C34 C 0.1570(8) 0.5172(5) 0.1282(2) 0.085(4) Uani 1 1 d . . .
C35 C 0.1059(6) 0.5105(5) 0.1047(3) 0.081(3) Uani 1 1 d . . .
C36 C 0.1153(4) 0.5499(4) 0.07754(18) 0.0514(18) Uani 1 1 d . . .
P3 P -0.0058(5) 0.3148(6) 0.0234(3) 0.087(3) Uani 0.25 1 d PDU A -1
F13 F 0.0620(15) 0.3249(19) 0.0031(8) 0.156(11) Uani 0.25 1 d PDU A -1
F14 F 0.0193(12) 0.3814(13) 0.0425(6) 0.113(8) Uani 0.25 1 d PDU A -1
F12 F -0.0351(15) 0.3685(12) 0.0003(5) 0.117(7) Uani 0.25 1 d PDU A -1
F15 F -0.0785(12) 0.3173(15) 0.0403(7) 0.122(8) Uani 0.25 1 d PDU A -1
F17 F 0.0238(15) 0.2588(18) 0.0473(8) 0.183(14) Uani 0.25 1 d PDU A -1
F16 F -0.0302(11) 0.2470(14) 0.0049(7) 0.126(10) Uani 0.25 1 d PDU A -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'
Ir Ir -1.4442 7.9887 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Ir C12 85.8(2) . .
C1 Ir N1 81.0(3) . .
C12 Ir N1 93.2(3) . .
C1 Ir N2 93.0(3) . .
C12 Ir N2 81.1(3) . .
N1 Ir N2 172.0(2) . .
C1 Ir N4 170.5(2) . .
C12 Ir N4 103.0(2) . .
N1 Ir N4 94.6(2) . .
N2 Ir N4 92.07(19) . .
C1 Ir N3 96.8(2) . .
C12 Ir N3 177.3(2) . .
N1 Ir N3 86.7(2) . .
N2 Ir N3 99.3(2) . .
N4 Ir N3 74.36(17) . .
F6 P1 F9 180.000(1) . .
F6 P1 F8 90.8(3) . .
F9 P1 F8 89.2(3) . .
F6 P1 F8 90.8(3) . 3_565
F9 P1 F8 89.2(3) . 3_565
F8 P1 F8 178.3(6) . 3_565
F6 P1 F7 88.9(2) . 3_565
F9 P1 F7 91.1(2) . 3_565
F8 P1 F7 91.3(4) . 3_565
F8 P1 F7 88.7(4) 3_565 3_565
F6 P1 F7 88.9(2) . .
F9 P1 F7 91.1(2) . .
F8 P1 F7 88.7(4) . .
F8 P1 F7 91.3(4) 3_565 .
F7 P1 F7 177.9(5) 3_565 .
F11 P2 F11 180.000(2) . 14_565
F11 P2 F10 88.8(3) . 14_565
F11 P2 F10 91.2(3) 14_565 14_565
F11 P2 F10 91.2(3) . .
F11 P2 F10 88.8(3) 14_565 .
F10 P2 F10 90.026(14) 14_565 .
F11 P2 F10 91.2(3) . 3_665
F11 P2 F10 88.8(3) 14_565 3_665
F10 P2 F10 90.026(14) 14_565 3_665
F10 P2 F10 177.5(6) . 3_665
F11 P2 F10 88.8(3) . 16_655
F11 P2 F10 91.2(3) 14_565 16_655
F10 P2 F10 177.5(6) 14_565 16_655
F10 P2 F10 90.026(13) . 16_655
F10 P2 F10 90.026(14) 3_665 16_655
C11 N1 C7 119.3(6) . .
C11 N1 Ir 125.8(5) . .
C7 N1 Ir 114.9(5) . .
C22 N2 C18 120.6(6) . .
C22 N2 Ir 125.0(5) . .
C18 N2 Ir 114.4(5) . .
C23 N3 C27 117.9(5) . .
C23 N3 Ir 125.7(4) . .
C27 N3 Ir 116.1(4) . .
C28 N4 N5 105.9(4) . .
C28 N4 Ir 116.9(4) . .
N5 N4 Ir 135.7(4) . .
C30 N5 N4 109.7(5) . .
C30 N5 C31 129.0(5) . .
N4 N5 C31 120.2(5) . .
C6 C1 C2 117.5(6) . .
C6 C1 Ir 114.5(5) . .
C2 C1 Ir 128.0(6) . .
C3 C2 C1 121.5(8) . .
C4 C3 C2 121.3(9) . .
C3 C4 C5 120.1(7) . .
C4 C5 C6 119.3(8) . .
C1 C6 C5 120.2(8) . .
C1 C6 C7 115.2(6) . .
C5 C6 C7 124.5(7) . .
N1 C7 C8 119.0(8) . .
N1 C7 C6 114.4(6) . .
C8 C7 C6 126.4(7) . .
C9 C8 C7 120.2(8) . .
C8 C9 C10 119.8(8) . .
C11 C10 C9 118.6(9) . .
N1 C11 C10 123.0(8) . .
C13 C12 C17 117.0(7) . .
C13 C12 Ir 128.3(6) . .
C17 C12 Ir 114.7(5) . .
C14 C13 C12 121.0(10) . .
C15 C14 C13 121.7(12) . .
C14 C15 C16 120.2(9) . .
C15 C16 C17 118.7(11) . .
C16 C17 C12 121.4(9) . .
C16 C17 C18 123.8(9) . .
C12 C17 C18 114.8(6) . .
N2 C18 C19 117.6(9) . .
N2 C18 C17 114.7(7) . .
C19 C18 C17 127.6(8) . .
C20 C19 C18 120.9(9) . .
C21 C20 C19 119.9(9) . .
C20 C21 C22 118.6(10) . .
N2 C22 C21 122.4(8) . .
N3 C23 C24 122.1(6) . .
C23 C24 C25 119.4(6) . .
C26 C25 C24 119.2(6) . .
C25 C26 C27 119.1(6) . .
N3 C27 C26 122.3(5) . .
N3 C27 C28 114.3(5) . .
C26 C27 C28 123.4(5) . .
N4 C28 C29 111.0(5) . .
N4 C28 C27 116.6(5) . .
C29 C28 C27 132.3(6) . .
C30 C29 C28 104.8(6) . .
C29 C30 N5 108.6(5) . .
C36 C31 C32 119.5(7) . .
C36 C31 N5 121.3(6) . .
C32 C31 N5 119.1(6) . .
F1 C32 C33 119.7(8) . .
F1 C32 C31 119.1(6) . .
C33 C32 C31 121.1(8) . .
F2 C33 C32 121.0(10) . .
F2 C33 C34 120.0(9) . .
C32 C33 C34 119.0(9) . .
F3 C34 C33 120.9(12) . .
F3 C34 C35 118.2(12) . .
C33 C34 C35 120.9(8) . .
F4 C35 C34 122.3(10) . .
F4 C35 C36 118.0(11) . .
C34 C35 C36 119.7(9) . .
F5 C36 C31 120.2(7) . .
F5 C36 C35 120.1(8) . .
C31 C36 C35 119.7(9) . .
F12 P3 F15 89.5(17) . .
F12 P3 F13 79.9(19) . .
F15 P3 F13 169(2) . .
F12 P3 F16 94.2(17) . .
F15 P3 F16 91.3(15) . .
F13 P3 F16 91.7(17) . .
F12 P3 F14 87.2(16) . .
F15 P3 F14 88.6(14) . .
F13 P3 F14 88.6(15) . .
F16 P3 F14 179(2) . .
F12 P3 F17 179.5(14) . .
F15 P3 F17 90.1(19) . .
F13 P3 F17 101(2) . .
F16 P3 F17 85.5(18) . .
F14 P3 F17 93.2(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir C1 2.000(6) .
Ir C12 2.004(6) .
Ir N1 2.040(6) .
Ir N2 2.046(5) .
Ir N4 2.140(4) .
Ir N3 2.178(5) .
P1 F6 1.563(7) .
P1 F9 1.571(6) .
P1 F8 1.580(6) .
P1 F8 1.580(6) 3_565
P1 F7 1.584(5) 3_565
P1 F7 1.584(5) .
P2 F11 1.534(8) .
P2 F11 1.534(8) 14_565
P2 F10 1.610(8) 14_565
P2 F10 1.610(8) .
P2 F10 1.610(8) 3_665
P2 F10 1.610(8) 16_655
F1 C32 1.346(9) .
F2 C33 1.332(11) .
F3 C34 1.343(9) .
F4 C35 1.345(11) .
F5 C36 1.328(9) .
N1 C11 1.332(9) .
N1 C7 1.372(8) .
N2 C22 1.334(9) .
N2 C18 1.375(9) .
N3 C23 1.345(7) .
N3 C27 1.354(7) .
N4 C28 1.326(7) .
N4 N5 1.373(6) .
N5 C30 1.364(8) .
N5 C31 1.405(8) .
C1 C6 1.401(10) .
C1 C2 1.409(10) .
C2 C3 1.364(10) .
C3 C4 1.359(13) .
C4 C5 1.391(13) .
C5 C6 1.422(10) .
C6 C7 1.461(11) .
C7 C8 1.403(11) .
C8 C9 1.363(14) .
C9 C10 1.374(13) .
C10 C11 1.369(11) .
C12 C13 1.396(10) .
C12 C17 1.400(11) .
C13 C14 1.363(12) .
C14 C15 1.347(19) .
C15 C16 1.386(18) .
C16 C17 1.398(10) .
C17 C18 1.470(12) .
C18 C19 1.396(12) .
C19 C20 1.379(16) .
C20 C21 1.356(15) .
C21 C22 1.376(10) .
C23 C24 1.376(9) .
C24 C25 1.380(10) .
C25 C26 1.365(9) .
C26 C27 1.380(8) .
C27 C28 1.457(8) .
C28 C29 1.413(8) .
C29 C30 1.357(9) .
C31 C36 1.363(9) .
C31 C32 1.386(10) .
C32 C33 1.357(11) .
C33 C34 1.367(15) .
C34 C35 1.373(16) .
C35 C36 1.380(12) .
P3 F12 1.485(17) .
P3 F15 1.502(17) .
P3 F13 1.515(17) .
P3 F16 1.525(16) .
P3 F14 1.526(15) .
P3 F17 1.538(18) .
