#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:30:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179974 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/68/7026827.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_7026827
loop_
_publ_author_name
'Natrajan, Louise S.'
'Toulmin, Anita'
'Chew, Alex'
'Magennis, Steven W.'
_publ_section_title
;
 Two-photon luminescence from polar bis-terpyridyl-stilbene derivatives of
 Ir(III) and Ru(II).
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10837
_journal_page_last               10846
_journal_paper_doi               10.1039/c0dt00750a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C60 H50.67 F20 Ir N6 O4.33 P3.33'
_chemical_formula_weight         1600.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   25.3220(18)
_cell_length_b                   25.3220(18)
_cell_length_c                   51.3290(18)
_cell_measurement_reflns_used    9308
_cell_measurement_temperature    150(2)
_cell_volume                     28503(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 1997) and Bruker SHELXTL (Sheldrick, 1997)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 1999) and Bruker SHELXTL (Sheldrick, 1997)
;
_computing_structure_refinement
;
Maxus (Mackay et al., 1999) and SHELXL-97 (Sheldrick, 1997)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Enraf Nonius FR590'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1321
_diffrn_reflns_av_sigmaI/netI    0.1415
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            9064
_diffrn_reflns_theta_full        23.58
_diffrn_reflns_theta_max         23.58
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.304
_exptl_absorpt_correction_T_max  0.9135
_exptl_absorpt_correction_T_min  0.8023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14298
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.388
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         4732
_refine_ls_number_restraints     185
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.2362
_refine_ls_R_factor_gt           0.1076
_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)+(0.1752P)²+422.8976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2614
_refine_ls_wR_factor_ref         0.3626
_reflns_number_gt                1914
_reflns_number_total             4732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00750a.txt
_cod_data_source_block           ln8182
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7026827
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'
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
Ir1 Ir -0.6667 -0.59676(6) 0.4167 0.0895(7) Uani 1 2 d SU
P2 P 0.4541(8) 0.1208(8) 0.0833 0.147(5) Uani 1 2 d SDU
P3 P 0.1693(4) 0.1741(5) 0.13924(16) 0.123(3) Uani 1 1 d .
N2 N -0.6773(9) -0.5448(8) 0.4444(3) 0.090(6) Uani 1 1 d .
N1 N -0.6265(11) -0.6334(10) 0.3958(4) 0.107(4) Uani 1 1 d U
N3 N -0.5865(9) -0.5549(8) 0.4324(3) 0.087(4) Uani 1 1 d U
C16 C -0.4067(11) -0.4540(12) 0.4639(4) 0.083(6) Uani 1 1 d .
C5 C -0.5676(12) -0.6174(10) 0.4028(4) 0.092(6) Uani 1 1 d DU
C13 C -0.5127(13) -0.4803(10) 0.4613(4) 0.088(7) Uani 1 1 d .
H13A H -0.5044 -0.4518 0.4744 0.106 Uiso 1 1 calc R
C26 C -0.1116(11) -0.3067(14) 0.5311(5) 0.111(7) Uani 1 1 d DU
H26A H -0.1331 -0.3490 0.5325 0.134 Uiso 1 1 calc R
F18 F 0.4111(13) 0.1454(13) 0.0838(4) 0.222(8) Uani 1 1 d U
C15 C -0.4677(11) -0.4896(10) 0.4527(4) 0.078(6) Uani 1 1 d .
F21 F 0.1568(8) 0.1200(10) 0.1188(4) 0.194(9) Uani 1 1 d .
C12 C -0.5407(13) -0.5652(12) 0.4225(4) 0.099(7) Uani 1 1 d DU
C25 C -0.1012(10) -0.2174(12) 0.5157(5) 0.108(9) Uani 1 1 d D
H25A H -0.1152 -0.1961 0.5058 0.130 Uiso 1 1 calc R
C28 C -0.0565(11) -0.2753(13) 0.5436(5) 0.123(8) Uani 1 1 d DU
H28A H -0.0420 -0.2966 0.5531 0.148 Uiso 1 1 calc R
F27 F 0.1800(10) 0.2274(9) 0.1575(3) 0.171(8) Uani 1 1 d .
C10 C -0.6267(12) -0.5073(11) 0.4573(5) 0.093(6) Uani 1 1 d DU
C11 C -0.5713(12) -0.5122(11) 0.4510(5) 0.091(7) Uani 1 1 d D
C3 C -0.5666(13) -0.6912(13) 0.3752(5) 0.113(7) Uani 1 1 d U
H3A H -0.5466 -0.7093 0.3673 0.136 Uiso 1 1 calc R
O1 O 0.0320(11) -0.1790(13) 0.5553(5) 0.173(7) Uani 1 1 d U
C8 C -0.6779(17) -0.4592(16) 0.4784(6) 0.128(10) Uani 1 1 d .
H8A H -0.6781 -0.4319 0.4905 0.154 Uiso 1 1 calc R
C18 C -0.3685(14) -0.4790(12) 0.4629(5) 0.109(7) Uani 1 1 d U
H18A H -0.3835 -0.5166 0.4547 0.131 Uiso 1 1 calc R
C14 C -0.4824(13) -0.5341(11) 0.4320(4) 0.095(7) Uani 1 1 d .
H14A H -0.4525 -0.5414 0.4253 0.114 Uiso 1 1 calc R
C24 C -0.1368(13) -0.2792(13) 0.5169(5) 0.108(7) Uani 1 1 d DU
C19 C -0.3267(12) -0.3659(13) 0.4841(5) 0.110(6) Uani 1 1 d U
H19A H -0.3115 -0.3280 0.4919 0.132 Uiso 1 1 calc R
C4 C -0.5348(12) -0.6441(11) 0.3931(4) 0.096(6) Uani 1 1 d U
H4A H -0.4951 -0.6316 0.3983 0.116 Uiso 1 1 calc R
C20 C -0.3118(15) -0.4529(14) 0.4728(5) 0.124(8) Uani 1 1 d U
H20A H -0.2891 -0.4725 0.4730 0.148 Uiso 1 1 calc R
C17 C -0.3879(12) -0.3971(12) 0.4731(5) 0.105(7) Uani 1 1 d U
H17A H -0.4123 -0.3793 0.4725 0.126 Uiso 1 1 calc R
C29 C -0.0226(14) -0.2133(14) 0.5423(5) 0.126(8) Uani 1 1 d DU
F59 F 0.2305(11) 0.1810(14) 0.1479(4) 0.220(12) Uani 1 1 d .
C27 C -0.0465(12) -0.1846(13) 0.5281(5) 0.123(8) Uani 1 1 d DU
H27A H -0.0254 -0.1423 0.5269 0.147 Uiso 1 1 calc R
F64 F 0.1050(11) 0.1631(15) 0.1308(6) 0.247(13) Uani 1 1 d .
C9 C -0.6255(13) -0.4619(13) 0.4741(5) 0.110(8) Uani 1 1 d U
H9A H -0.5893 -0.4341 0.4822 0.132 Uiso 1 1 calc R
F76 F 0.5160(9) 0.1827(9) 0.0833 0.239(13) Uani 1 2 d SDU
F74 F 0.4562(10) 0.1265(10) 0.0523(3) 0.179(8) Uani 1 1 d .
F75 F 0.3889(18) 0.0555(18) 0.0833 0.258(17) Uani 1 2 d SU
F78 F 0.2005(14) 0.2175(10) 0.1176(4) 0.239(13) Uani 1 1 d .
C6 C -0.7300(13) -0.5415(11) 0.4487(5) 0.101(8) Uani 1 1 d .
H6A H -0.7662 -0.5697 0.4407 0.121 Uiso 1 1 calc R
F77 F 0.1342(15) 0.1260(11) 0.1600(6) 0.256(14) Uani 1 1 d .
C7 C -0.7295(15) -0.4969(15) 0.4646(6) 0.118(9) Uani 1 1 d .
H7A H -0.7639 -0.4927 0.4660 0.141 Uiso 1 1 calc R
C1 C -0.6544(13) -0.6824(12) 0.3788(5) 0.110(4) Uani 1 1 d U
H1A H -0.6945 -0.6961 0.3739 0.132 Uiso 1 1 calc R
C21 C -0.2898(13) -0.3944(14) 0.4826(5) 0.107(6) Uani 1 1 d U
C2 C -0.6257(13) -0.7112(13) 0.3691(5) 0.113(4) Uani 1 1 d U
H2A H -0.6466 -0.7447 0.3582 0.136 Uiso 1 1 calc R
C23 C -0.1963(12) -0.3074(15) 0.5018(4) 0.110(7) Uani 1 1 d U
H23A H -0.2107 -0.2815 0.4968 0.131 Uiso 1 1 calc R
C22 C -0.2271(14) -0.3614(15) 0.4956(5) 0.122(8) Uani 1 1 d U
H22A H -0.2099 -0.3855 0.4993 0.146 Uiso 1 1 calc R
C30 C 0.0567(17) -0.2096(18) 0.5697(7) 0.176(8) Uani 1 1 d U
H30A H 0.0932 -0.1801 0.5784 0.264 Uiso 1 1 calc R
H30B H 0.0660 -0.2335 0.5581 0.264 Uiso 1 1 calc R
H30C H 0.0275 -0.2358 0.5824 0.264 Uiso 1 1 calc R
P1 P 1.0000 1.0000 0.0000 0.275(19) Uani 1 6 d SD
F13 F 1.005(3) 0.945(2) 0.0213(10) 0.47(3) Uiso 1 1 d D
O1S O 0.6667 0.3333 0.0833 0.27(4) Uiso 1 6 d S
O2S O 0.901(2) 0.968(2) 0.0602(10) 0.172(17) Uiso 0.50 1 d P
O3S O 0.024(3) -0.082(3) 0.5869(12) 0.21(2) Uiso 0.50 1 d P
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'
Ir Ir -1.4442 7.9887 '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'
N N 0.0061 0.0033 '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'
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
N3 Ir1 N3 177.4(11) 11_345 .
N3 Ir1 N1 101.2(8) 11_345 .
N3 Ir1 N1 80.7(8) . .
N3 Ir1 N1 80.7(8) 11_345 11_345
N3 Ir1 N1 101.2(8) . 11_345
N1 Ir1 N1 87.9(12) . 11_345
N3 Ir1 N2 78.3(8) 11_345 11_345
N3 Ir1 N2 99.8(8) . 11_345
N1 Ir1 N2 95.1(7) . 11_345
N1 Ir1 N2 159.0(9) 11_345 11_345
N3 Ir1 N2 99.8(8) 11_345 .
N3 Ir1 N2 78.3(8) . .
N1 Ir1 N2 159.0(9) . .
N1 Ir1 N2 95.1(7) 11_345 .
N2 Ir1 N2 89.6(10) 11_345 .
F18 P2 F18 162(3) . 18_544
F18 P2 F76 99.0(13) . .
F18 P2 F76 99.0(13) 18_544 .
F18 P2 F74 92.5(10) . 18_544
F18 P2 F74 88.6(11) 18_544 18_544
F76 P2 F74 86.5(11) . 18_544
F18 P2 F74 88.6(11) . .
F18 P2 F74 92.5(10) 18_544 .
F76 P2 F74 86.5(11) . .
F74 P2 F74 173(2) 18_544 .
F18 P2 F75 81.0(13) . .
F18 P2 F75 81.0(13) 18_544 .
F76 P2 F75 180(3) . .
F74 P2 F75 93.5(11) 18_544 .
F74 P2 F75 93.5(11) . .
F78 P3 F77 175.7(19) . .
F78 P3 F59 90.0(17) . .
F77 P3 F59 92.3(17) . .
F78 P3 F27 90.7(13) . .
F77 P3 F27 92.8(13) . .
F59 P3 F27 89.8(13) . .
F78 P3 F64 92.6(17) . .
F77 P3 F64 85.0(17) . .
F59 P3 F64 176.7(18) . .
F27 P3 F64 92.1(13) . .
F78 P3 F21 87.0(13) . .
F77 P3 F21 89.3(14) . .
F59 P3 F21 92.5(11) . .
F27 P3 F21 176.7(13) . .
F64 P3 F21 85.7(13) . .
C10 N2 C6 119(2) . .
C10 N2 Ir1 114.6(17) . .
C6 N2 Ir1 125.9(16) . .
C1 N1 C5 115(2) . .
C1 N1 Ir1 127.1(19) . .
C5 N1 Ir1 116.8(16) . .
C11 N3 C12 118(2) . .
C11 N3 Ir1 122.4(16) . .
C12 N3 Ir1 119.1(16) . .
C17 C16 C18 123(3) . .
C17 C16 C15 119(2) . .
C18 C16 C15 118(2) . .
N1 C5 C4 126(2) . .
N1 C5 C12 112(2) . .
C4 C5 C12 123(2) . .
C15 C13 C11 122(2) . .
C15 C13 H13A 119.2 . .
C11 C13 H13A 119.2 . .
C24 C26 C28 124(3) . .
C24 C26 H26A 118.2 . .
C28 C26 H26A 118.2 . .
C13 C15 C14 118(2) . .
C13 C15 C16 119(2) . .
C14 C15 C16 123(2) . .
C14 C12 N3 121(2) . .
C14 C12 C5 128(3) . .
N3 C12 C5 110(2) . .
C24 C25 C27 124(3) . .
C24 C25 H25A 117.8 . .
C27 C25 H25A 117.8 . .
C29 C28 C26 121(3) . .
C29 C28 H28A 119.5 . .
C26 C28 H28A 119.5 . .
N2 C10 C9 120(2) . .
N2 C10 C11 116(2) . .
C9 C10 C11 123(2) . .
N3 C11 C13 122(2) . .
N3 C11 C10 108(2) . .
C13 C11 C10 130(2) . .
C2 C3 C4 122(3) . .
C2 C3 H3A 119.0 . .
C4 C3 H3A 119.0 . .
C29 O1 C30 119(3) . .
C7 C8 C9 119(3) . .
C7 C8 H8A 120.3 . .
C9 C8 H8A 120.3 . .
C20 C18 C16 125(3) . .
C20 C18 H18A 117.5 . .
C16 C18 H18A 117.5 . .
C12 C14 C15 119(2) . .
C12 C14 H14A 120.4 . .
C15 C14 H14A 120.4 . .
C25 C24 C26 114(3) . .
C25 C24 C23 117(3) . .
C26 C24 C23 130(3) . .
C21 C19 C17 119(3) . .
C21 C19 H19A 120.3 . .
C17 C19 H19A 120.3 . .
C3 C4 C5 115(2) . .
C3 C4 H4A 122.7 . .
C5 C4 H4A 122.7 . .
C18 C20 C21 115(3) . .
C18 C20 H20A 122.6 . .
C21 C20 H20A 122.6 . .
C16 C17 C19 115(3) . .
C16 C17 H17A 122.5 . .
C19 C17 H17A 122.5 . .
C27 C29 C28 117(3) . .
C27 C29 O1 120(3) . .
C28 C29 O1 124(3) . .
C29 C27 C25 121(3) . .
C29 C27 H27A 119.7 . .
C25 C27 H27A 119.7 . .
C8 C9 C10 120(3) . .
C8 C9 H9A 119.9 . .
C10 C9 H9A 119.9 . .
C7 C6 N2 121(2) . .
C7 C6 H6A 119.3 . .
N2 C6 H6A 119.3 . .
C8 C7 C6 119(3) . .
C8 C7 H7A 120.4 . .
C6 C7 H7A 120.4 . .
C2 C1 N1 123(3) . .
C2 C1 H1A 118.5 . .
N1 C1 H1A 118.5 . .
C20 C21 C19 123(3) . .
C20 C21 C22 120(3) . .
C19 C21 C22 117(3) . .
C1 C2 C3 120(3) . .
C1 C2 H2A 120.0 . .
C3 C2 H2A 120.0 . .
C22 C23 C24 126(3) . .
C22 C23 H23A 117.2 . .
C24 C23 H23A 117.2 . .
C23 C22 C21 129(3) . .
C23 C22 H22A 115.5 . .
C21 C22 H22A 115.5 . .
O1 C30 H30A 109.5 . .
O1 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O1 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
F13 P1 F13 180(3) 2_765 20_565
F13 P1 F13 87(2) 2_765 3_675
F13 P1 F13 93(2) 20_565 3_675
F13 P1 F13 93(2) 2_765 19_775
F13 P1 F13 87(2) 20_565 19_775
F13 P1 F13 93(2) 3_675 19_775
F13 P1 F13 87(2) 2_765 .
F13 P1 F13 93(2) 20_565 .
F13 P1 F13 87(2) 3_675 .
F13 P1 F13 180(3) 19_775 .
F13 P1 F13 93(2) 2_765 21_655
F13 P1 F13 87(2) 20_565 21_655
F13 P1 F13 180(5) 3_675 21_655
F13 P1 F13 87(2) 19_775 21_655
F13 P1 F13 93(2) . 21_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N3 1.94(2) 11_345
Ir1 N3 1.94(2) .
Ir1 N1 2.00(2) .
Ir1 N1 2.00(2) 11_345
Ir1 N2 2.045(19) 11_345
Ir1 N2 2.045(19) .
P2 F18 1.502(19) .
P2 F18 1.502(19) 18_544
P2 F76 1.567(10) .
P2 F74 1.596(17) 18_544
P2 F74 1.596(17) .
P2 F75 1.65(4) .
P3 F78 1.48(2) .
P3 F77 1.53(2) .
P3 F59 1.535(19) .
P3 F27 1.551(19) .
P3 F64 1.57(2) .
P3 F21 1.63(2) .
N2 C10 1.33(3) .
N2 C6 1.40(3) .
N1 C1 1.39(3) .
N1 C5 1.38(3) .
N3 C11 1.35(3) .
N3 C12 1.40(3) .
C16 C17 1.36(3) .
C16 C18 1.40(3) .
C16 C15 1.46(3) .
C5 C4 1.40(3) .
C5 C12 1.53(3) .
C13 C15 1.35(3) .
C13 C11 1.39(3) .
C13 H13A 0.9300 .
C26 C24 1.37(3) .
C26 C28 1.371(17) .
C26 H26A 0.9300 .
C15 C14 1.46(3) .
C12 C14 1.37(3) .
C25 C24 1.361(17) .
C25 C27 1.365(17) .
C25 H25A 0.9300 .
C28 C29 1.363(18) .
C28 H28A 0.9300 .
C10 C9 1.42(3) .
C10 C11 1.50(2) .
C3 C2 1.36(3) .
C3 C4 1.40(3) .
C3 H3A 0.9300 .
O1 C29 1.38(4) .
O1 C30 1.42(4) .
C8 C7 1.37(4) .
C8 C9 1.38(3) .
C8 H8A 0.9300 .
C18 C20 1.34(3) .
C18 H18A 0.9300 .
C14 H14A 0.9300 .
C24 C23 1.52(4) .
C19 C21 1.44(4) .
C19 C17 1.45(3) .
C19 H19A 0.9300 .
C4 H4A 0.9300 .
C20 C21 1.39(4) .
C20 H20A 0.9300 .
C17 H17A 0.9300 .
C29 C27 1.363(17) .
C27 H27A 0.9300 .
C9 H9A 0.9300 .
C6 C7 1.39(3) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C1 C2 1.36(3) .
C1 H1A 0.9300 .
C21 C22 1.53(4) .
C2 H2A 0.9300 .
C23 C22 1.23(3) .
C23 H23A 0.9300 .
C22 H22A 0.9300 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
P1 F13 1.81(5) 2_765
P1 F13 1.81(5) 20_565
P1 F13 1.81(5) 3_675
P1 F13 1.81(5) 19_775
P1 F13 1.81(5) .
P1 F13 1.81(5) 21_655
