#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:05:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179230 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/50/4315097.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_4315097
loop_
_publ_author_name
'Kenneth Yin Zhang'
'Steve Po-Yam Li'
'Nianyong Zhu'
'Iyana Wai-Shan Or'
'Maggie Shau-Ha Cheung'
'Yun-Wah Lam'
'Kenneth Kam-Wing Lo'
_publ_section_title
;
 Structure, Photophysical and Electrochemical Properties, Biomolecular
 Interactions, and Intracellular Uptake of Luminescent Cyclometalated
 Iridium(III) Dipyridoquinoxaline Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2530
_journal_page_last               2540
_journal_paper_doi               10.1021/ic902465b
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C47 H34 F6 Ir N6 O P'
_chemical_formula_sum            'C47 H34 F6 Ir N6 O P'
_chemical_formula_weight         1035.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 97.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.984(2)
_cell_length_b                   15.626(3)
_cell_length_c                   22.597(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4193.9(14)
_computing_cell_refinement       Scalepack
_computing_data_collection       Marcontrol
_computing_data_reduction        Denzo
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'marresearch IPDS mar300'
_diffrn_measurement_method       Oscillation
_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  0.0729
_diffrn_reflns_av_sigmaI/netI    0.1369
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22102
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    3.293
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.964
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.811
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         7007
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.811
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0406
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                4050
_reflns_number_total             7007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902465b_si_001.cif
_cod_data_source_block           mar1593
_cod_database_code               4315097
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ir1 Ir 0.22642(3) 0.671838(16) 0.181580(12) 0.04112(11) Uani 1 1 d . . .
N1 N 0.1418(5) 0.7750(3) 0.2240(3) 0.0424(15) Uani 1 1 d . . .
N2 N 0.1409(5) 0.7466(3) 0.1073(2) 0.0379(14) Uani 1 1 d . . .
N3 N -0.1271(7) 1.0015(4) 0.1823(3) 0.076(2) Uani 1 1 d . . .
N4 N -0.1315(7) 0.9702(4) 0.0595(3) 0.075(2) Uani 1 1 d . . .
N5 N 0.3728(5) 0.7407(4) 0.2115(3) 0.0488(16) Uani 1 1 d . . .
N6 N 0.0943(5) 0.5870(3) 0.1532(3) 0.0460(15) Uani 1 1 d . . .
C1 C 0.1506(7) 0.7915(5) 0.2820(3) 0.053(2) Uani 1 1 d . . .
H1 H 0.1984 0.7579 0.3082 0.064 Uiso 1 1 calc R . .
C2 C 0.0917(8) 0.8563(5) 0.3048(4) 0.068(2) Uani 1 1 d . . .
H2 H 0.1016 0.8670 0.3457 0.082 Uiso 1 1 calc R . .
C3 C 0.0190(8) 0.9050(5) 0.2675(4) 0.067(3) Uani 1 1 d . . .
H3 H -0.0241 0.9470 0.2827 0.081 Uiso 1 1 calc R . .
C4 C 0.0100(7) 0.8910(5) 0.2064(4) 0.052(2) Uani 1 1 d . . .
C5 C 0.0740(6) 0.8261(4) 0.1861(3) 0.0421(16) Uani 1 1 d . . .
C6 C 0.0720(6) 0.8087(4) 0.1231(3) 0.0414(18) Uani 1 1 d . . .
C7 C 0.0029(7) 0.8559(4) 0.0809(3) 0.0470(19) Uani 1 1 d . . .
C8 C 0.0034(7) 0.8375(5) 0.0210(3) 0.064(2) Uani 1 1 d . . .
H8 H -0.0421 0.8682 -0.0082 0.077 Uiso 1 1 calc R . .
C9 C 0.0718(8) 0.7734(5) 0.0053(4) 0.066(2) Uani 1 1 d . . .
H9 H 0.0731 0.7600 -0.0346 0.079 Uiso 1 1 calc R . .
C10 C 0.1387(7) 0.7292(4) 0.0493(3) 0.051(2) Uani 1 1 d . . .
H10 H 0.1841 0.6853 0.0382 0.062 Uiso 1 1 calc R . .
C11 C -0.0638(7) 0.9402(5) 0.1629(4) 0.059(2) Uani 1 1 d . . .
C12 C -0.0669(7) 0.9245(5) 0.1006(4) 0.057(2) Uani 1 1 d . . .
C13 C -0.1889(9) 1.0467(6) 0.1410(5) 0.093(3) Uani 1 1 d . . .
H13 H -0.2332 1.0905 0.1532 0.112 Uiso 1 1 calc R . .
C14 C -0.1913(9) 1.0322(6) 0.0801(5) 0.091(3) Uani 1 1 d . . .
H14 H -0.2359 1.0670 0.0531 0.109 Uiso 1 1 calc R . .
C15 C 0.2790(7) 0.6078(4) 0.2574(3) 0.049(2) Uani 1 1 d . . .
C16 C 0.2310(7) 0.5361(4) 0.2791(3) 0.054(2) Uani 1 1 d . . .
H16 H 0.1745 0.5067 0.2551 0.065 Uiso 1 1 calc R . .
C17 C 0.2669(8) 0.5075(5) 0.3368(4) 0.067(3) Uani 1 1 d . . .
H17 H 0.2354 0.4582 0.3506 0.081 Uiso 1 1 calc R . .
C18 C 0.3481(9) 0.5507(6) 0.3736(4) 0.077(3) Uani 1 1 d . . .
H18 H 0.3688 0.5320 0.4126 0.092 Uiso 1 1 calc R . .
C19 C 0.3986(8) 0.6210(6) 0.3532(4) 0.070(2) Uani 1 1 d . . .
H19 H 0.4543 0.6498 0.3782 0.084 Uiso 1 1 calc R . .
C20 C 0.3664(7) 0.6502(4) 0.2942(3) 0.054(2) Uani 1 1 d . . .
C21 C 0.4149(7) 0.7229(5) 0.2678(4) 0.060(2) Uani 1 1 d . . .
C22 C 0.5040(9) 0.7727(7) 0.2971(4) 0.089(3) Uani 1 1 d . . .
H22 H 0.5326 0.7597 0.3364 0.107 Uiso 1 1 calc R . .
C23 C 0.5480(9) 0.8378(6) 0.2699(4) 0.091(3) Uani 1 1 d . . .
H23 H 0.6050 0.8709 0.2905 0.109 Uiso 1 1 calc R . .
C24 C 0.5078(8) 0.8561(6) 0.2098(4) 0.074(3) Uani 1 1 d . . .
C25 C 0.4221(7) 0.8039(5) 0.1806(4) 0.055(2) Uani 1 1 d . . .
C26 C 0.3928(7) 0.8158(5) 0.1188(4) 0.060(2) Uani 1 1 d . . .
H26 H 0.3392 0.7799 0.0981 0.071 Uiso 1 1 calc R . .
C27 C 0.4397(9) 0.8775(6) 0.0886(4) 0.082(3) Uani 1 1 d . . .
H27 H 0.4198 0.8829 0.0476 0.098 Uiso 1 1 calc R . .
C28 C 0.5182(10) 0.9334(6) 0.1190(5) 0.096(3) Uani 1 1 d . . .
H28 H 0.5467 0.9785 0.0987 0.115 Uiso 1 1 calc R . .
C29 C 0.5530(9) 0.9221(6) 0.1783(5) 0.096(3) Uani 1 1 d . . .
H29 H 0.6072 0.9584 0.1980 0.115 Uiso 1 1 calc R . .
C30 C 0.3060(7) 0.5902(4) 0.1334(3) 0.0450(18) Uani 1 1 d . . .
C31 C 0.4186(8) 0.5894(5) 0.1259(3) 0.059(2) Uani 1 1 d . . .
H31 H 0.4680 0.6273 0.1475 0.071 Uiso 1 1 calc R . .
C32 C 0.4592(8) 0.5321(5) 0.0860(4) 0.065(2) Uani 1 1 d . . .
H32 H 0.5352 0.5324 0.0816 0.078 Uiso 1 1 calc R . .
C33 C 0.3881(10) 0.4759(5) 0.0534(4) 0.070(3) Uani 1 1 d . . .
H33 H 0.4160 0.4385 0.0269 0.083 Uiso 1 1 calc R . .
C34 C 0.2764(9) 0.4745(5) 0.0596(4) 0.067(3) Uani 1 1 d . . .
H34 H 0.2280 0.4364 0.0374 0.081 Uiso 1 1 calc R . .
C35 C 0.2356(7) 0.5303(4) 0.0996(3) 0.050(2) Uani 1 1 d . . .
C36 C 0.1186(7) 0.5315(4) 0.1111(3) 0.051(2) Uani 1 1 d . . .
C37 C 0.0336(9) 0.4784(5) 0.0799(4) 0.070(3) Uani 1 1 d . . .
H37 H 0.0525 0.4403 0.0512 0.084 Uiso 1 1 calc R . .
C38 C -0.0725(9) 0.4826(6) 0.0913(4) 0.082(3) Uani 1 1 d . . .
H38 H -0.1281 0.4503 0.0689 0.098 Uiso 1 1 calc R . .
C39 C -0.1006(7) 0.5367(5) 0.1377(4) 0.058(2) Uani 1 1 d . . .
C40 C -0.0142(7) 0.5879(4) 0.1692(4) 0.053(2) Uani 1 1 d . . .
C41 C -0.0392(8) 0.6343(5) 0.2186(4) 0.063(2) Uani 1 1 d . . .
H41 H 0.0182 0.6640 0.2417 0.076 Uiso 1 1 calc R . .
C42 C -0.1466(9) 0.6375(6) 0.2339(4) 0.080(3) Uani 1 1 d . . .
H42 H -0.1622 0.6707 0.2659 0.096 Uiso 1 1 calc R . .
C43 C -0.2318(9) 0.5900(7) 0.2004(6) 0.097(3) Uani 1 1 d . . .
H43 H -0.3050 0.5930 0.2096 0.117 Uiso 1 1 calc R . .
C44 C -0.2086(9) 0.5392(6) 0.1545(5) 0.090(3) Uani 1 1 d . . .
H44 H -0.2655 0.5059 0.1341 0.108 Uiso 1 1 calc R . .
C45 C 0.3492(14) 0.1545(9) 0.0372(7) 0.202(7) Uiso 1 1 d D . .
H45A H 0.3340 0.1434 0.0772 0.303 Uiso 1 1 calc R . .
H45B H 0.4284 0.1643 0.0375 0.303 Uiso 1 1 calc R . .
H45C H 0.3266 0.1060 0.0124 0.303 Uiso 1 1 calc R . .
C46 C 0.2857(13) 0.2309(9) 0.0135(7) 0.162(6) Uiso 1 1 d D . .
C47 C 0.2880(13) 0.2592(9) -0.0468(7) 0.186(7) Uiso 1 1 d D . .
H47A H 0.2450 0.3110 -0.0535 0.278 Uiso 1 1 calc R . .
H47B H 0.2561 0.2159 -0.0740 0.278 Uiso 1 1 calc R . .
H47C H 0.3644 0.2698 -0.0531 0.278 Uiso 1 1 calc R . .
O1 O 0.2276(12) 0.2649(8) 0.0460(6) 0.234(6) Uiso 1 1 d D . .
P1 P 0.6566(2) 0.28182(15) 0.08618(11) 0.0677(7) Uani 1 1 d . . .
F1 F 0.7787(7) 0.2584(6) 0.1110(4) 0.192(4) Uani 1 1 d . . .
F2 F 0.6637(7) 0.2167(4) 0.0359(3) 0.151(3) Uani 1 1 d . . .
F3 F 0.6145(9) 0.2115(5) 0.1231(4) 0.204(4) Uani 1 1 d . . .
F4 F 0.6550(8) 0.3474(5) 0.1361(4) 0.194(4) Uani 1 1 d . . .
F5 F 0.7053(8) 0.3513(4) 0.0505(4) 0.180(4) Uani 1 1 d . . .
F6 F 0.5360(6) 0.3029(4) 0.0618(5) 0.186(4) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
C C 0.0033 0.0016 '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'
P P 0.1023 0.0942 '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'
H H 0.0000 0.0000 '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
C30 Ir1 C15 91.6(3) . . ?
C30 Ir1 N5 93.7(3) . . ?
C15 Ir1 N5 80.0(3) . . ?
C30 Ir1 N6 80.0(3) . . ?
C15 Ir1 N6 94.9(3) . . ?
N5 Ir1 N6 171.8(2) . . ?
C30 Ir1 N2 97.6(2) . . ?
C15 Ir1 N2 169.1(2) . . ?
N5 Ir1 N2 105.1(2) . . ?
N6 Ir1 N2 81.1(2) . . ?
C30 Ir1 N1 171.6(2) . . ?
C15 Ir1 N1 95.9(2) . . ?
N5 Ir1 N1 84.1(2) . . ?
N6 Ir1 N1 102.9(2) . . ?
N2 Ir1 N1 75.3(2) . . ?
C1 N1 C5 118.0(6) . . ?
C1 N1 Ir1 126.5(5) . . ?
C5 N1 Ir1 115.4(4) . . ?
C10 N2 C6 118.2(6) . . ?
C10 N2 Ir1 126.2(4) . . ?
C6 N2 Ir1 114.9(5) . . ?
C13 N3 C11 116.4(8) . . ?
C14 N4 C12 115.9(8) . . ?
C21 N5 C25 119.7(7) . . ?
C21 N5 Ir1 113.3(5) . . ?
C25 N5 Ir1 126.8(5) . . ?
C36 N6 C40 119.1(6) . . ?
C36 N6 Ir1 113.4(5) . . ?
C40 N6 Ir1 127.2(5) . . ?
N1 C1 C2 122.6(8) . . ?
C3 C2 C1 119.8(8) . . ?
C2 C3 C4 119.2(7) . . ?
C5 C4 C3 118.2(8) . . ?
C5 C4 C11 118.5(7) . . ?
C3 C4 C11 123.4(7) . . ?
N1 C5 C4 122.1(6) . . ?
N1 C5 C6 116.1(6) . . ?
C4 C5 C6 121.8(7) . . ?
N2 C6 C7 121.9(6) . . ?
N2 C6 C5 117.7(6) . . ?
C7 C6 C5 120.4(6) . . ?
C8 C7 C6 118.8(6) . . ?
C8 C7 C12 121.7(7) . . ?
C6 C7 C12 119.5(7) . . ?
C9 C8 C7 118.9(7) . . ?
C8 C9 C10 119.4(7) . . ?
N2 C10 C9 122.7(7) . . ?
N3 C11 C12 120.6(8) . . ?
N3 C11 C4 118.7(8) . . ?
C12 C11 C4 120.7(7) . . ?
N4 C12 C11 122.1(7) . . ?
N4 C12 C7 118.8(8) . . ?
C11 C12 C7 119.1(7) . . ?
N3 C13 C14 123.2(9) . . ?
N4 C14 C13 121.7(9) . . ?
C16 C15 C20 118.9(7) . . ?
C16 C15 Ir1 127.5(6) . . ?
C20 C15 Ir1 113.1(5) . . ?
C15 C16 C17 120.2(8) . . ?
C18 C17 C16 121.2(8) . . ?
C19 C18 C17 120.1(8) . . ?
C18 C19 C20 120.1(9) . . ?
C15 C20 C19 119.5(7) . . ?
C15 C20 C21 115.7(7) . . ?
C19 C20 C21 124.8(8) . . ?
N5 C21 C22 120.0(8) . . ?
N5 C21 C20 115.9(7) . . ?
C22 C21 C20 124.1(8) . . ?
C23 C22 C21 121.6(9) . . ?
C22 C23 C24 119.6(8) . . ?
C29 C24 C25 119.7(9) . . ?
C29 C24 C23 122.2(9) . . ?
C25 C24 C23 118.0(8) . . ?
N5 C25 C24 120.7(7) . . ?
N5 C25 C26 121.9(7) . . ?
C24 C25 C26 117.3(7) . . ?
C27 C26 C25 122.1(8) . . ?
C26 C27 C28 119.9(9) . . ?
C29 C28 C27 120.2(9) . . ?
C28 C29 C24 120.4(9) . . ?
C31 C30 C35 116.7(7) . . ?
C31 C30 Ir1 128.1(6) . . ?
C35 C30 Ir1 115.1(6) . . ?
C30 C31 C32 120.8(8) . . ?
C33 C32 C31 120.8(8) . . ?
C34 C33 C32 120.2(8) . . ?
C33 C34 C35 119.5(9) . . ?
C34 C35 C30 122.1(8) . . ?
C34 C35 C36 123.6(8) . . ?
C30 C35 C36 114.3(7) . . ?
N6 C36 C37 121.0(8) . . ?
N6 C36 C35 116.0(7) . . ?
C37 C36 C35 123.0(7) . . ?
C38 C37 C36 120.9(8) . . ?
C37 C38 C39 119.9(8) . . ?
C44 C39 C38 122.4(9) . . ?
C44 C39 C40 119.2(9) . . ?
C38 C39 C40 118.4(8) . . ?
N6 C40 C41 121.3(7) . . ?
N6 C40 C39 120.4(7) . . ?
C41 C40 C39 118.2(8) . . ?
C42 C41 C40 121.8(9) . . ?
C41 C42 C43 118.9(10) . . ?
C44 C43 C42 120.8(10) . . ?
C43 C44 C39 120.9(10) . . ?
O1 C46 C47 121.9(13) . . ?
O1 C46 C45 116.6(12) . . ?
C47 C46 C45 121.4(17) . . ?
F3 P1 F6 89.2(5) . . ?
F3 P1 F5 177.0(6) . . ?
F6 P1 F5 93.8(5) . . ?
F3 P1 F4 92.4(5) . . ?
F6 P1 F4 91.0(5) . . ?
F5 P1 F4 87.5(5) . . ?
F3 P1 F2 88.9(5) . . ?
F6 P1 F2 91.1(5) . . ?
F5 P1 F2 91.0(5) . . ?
F4 P1 F2 177.5(5) . . ?
F3 P1 F1 89.8(5) . . ?
F6 P1 F1 178.8(5) . . ?
F5 P1 F1 87.1(6) . . ?
F4 P1 F1 89.8(5) . . ?
F2 P1 F1 88.2(4) . . ?
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
Ir1 C30 1.999(7) . ?
Ir1 C15 2.011(7) . ?
Ir1 N5 2.092(6) . ?
Ir1 N6 2.099(6) . ?
Ir1 N2 2.185(5) . ?
Ir1 N1 2.191(5) . ?
N1 C1 1.326(8) . ?
N1 C5 1.359(8) . ?
N2 C10 1.335(8) . ?
N2 C6 1.352(8) . ?
N3 C13 1.316(11) . ?
N3 C11 1.331(9) . ?
N4 C14 1.326(10) . ?
N4 C12 1.336(10) . ?
N5 C21 1.333(9) . ?
N5 C25 1.386(9) . ?
N6 C36 1.348(8) . ?
N6 C40 1.395(9) . ?
C1 C2 1.373(10) . ?
C2 C3 1.362(11) . ?
C3 C4 1.387(10) . ?
C4 C5 1.386(9) . ?
C4 C11 1.453(11) . ?
C5 C6 1.446(9) . ?
C6 C7 1.389(10) . ?
C7 C8 1.385(10) . ?
C7 C12 1.465(10) . ?
C8 C9 1.371(10) . ?
C9 C10 1.377(10) . ?
C11 C12 1.424(11) . ?
C13 C14 1.393(13) . ?
C15 C16 1.380(10) . ?
C15 C20 1.413(10) . ?
C16 C17 1.391(10) . ?
C17 C18 1.371(11) . ?
C18 C19 1.364(11) . ?
C19 C20 1.414(10) . ?
C20 C21 1.442(10) . ?
C21 C22 1.412(11) . ?
C22 C23 1.334(12) . ?
C23 C24 1.409(12) . ?
C24 C29 1.403(12) . ?
C24 C25 1.406(11) . ?
C25 C26 1.406(10) . ?
C26 C27 1.346(10) . ?
C27 C28 1.395(13) . ?
C28 C29 1.359(13) . ?
C30 C31 1.383(10) . ?
C30 C35 1.414(10) . ?
C31 C32 1.403(10) . ?
C32 C33 1.369(12) . ?
C33 C34 1.365(12) . ?
C34 C35 1.389(10) . ?
C35 C36 1.460(11) . ?
C36 C37 1.425(11) . ?
C37 C38 1.332(12) . ?
C38 C39 1.422(11) . ?
C39 C44 1.396(12) . ?
C39 C40 1.423(10) . ?
C40 C41 1.396(10) . ?
C41 C42 1.377(11) . ?
C42 C43 1.400(13) . ?
C43 C44 1.364(13) . ?
C45 C46 1.478(14) . ?
C46 O1 1.202(17) . ?
C46 C47 1.435(14) . ?
P1 F3 1.507(7) . ?
P1 F6 1.513(7) . ?
P1 F5 1.515(7) . ?
P1 F4 1.526(6) . ?
P1 F2 1.536(6) . ?
P1 F1 1.539(8) . ?
