#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:25:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179245 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/65/4316579.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_4316579
loop_
_publ_author_name
'Bo-Sian Du'
'Chen-Huey Lin'
'Yun Chi'
'Jui-Yi Hung'
'Min-Wen Chung'
'Tsung-Yi Lin'
'Gene-Hsiang Lee'
'Ken-Tsung Wong'
'Pi-Tai Chou'
'Wen-Yi Hung'
'Hao-Chih Chiu'
_publ_section_title
;
 Diphenyl(1-naphthyl)phosphine Ancillary for Assembling of Red and
 Orange-Emitting Ir(III) Based Phosphors; Strategic Synthesis,
 Photophysics, and Organic Light-Emitting Diode Fabrication
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8713
_journal_page_last               8723
_journal_paper_doi               10.1021/ic100935b
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C51 H34 Cl2 F2 Ir N4 P'
_chemical_formula_weight         1034.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 115.095(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.0192(10)
_cell_length_b                   9.4220(4)
_cell_length_c                   21.6136(10)
_cell_measurement_reflns_used    5971
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.39
_cell_volume                     4060.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26054
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    3.512
_exptl_absorpt_correction_T_max  0.7664
_exptl_absorpt_correction_T_min  0.4989
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.895
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0323P)²+4.8428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                7889
_reflns_number_total             9315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100935b_si_001_4.cif
_cod_data_source_block           4a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4316579
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ir Ir 0.727521(8) 0.926125(16) 0.827312(7) 0.01855(5) Uani 1 1 d . . .
P1 P 0.79642(5) 0.92867(12) 0.93934(5) 0.0210(2) Uani 1 1 d . . .
N1 N 0.64827(17) 1.0122(4) 0.84711(16) 0.0207(7) Uani 1 1 d . . .
N2 N 0.59314(18) 1.2129(4) 0.86587(17) 0.0281(8) Uani 1 1 d . . .
N3 N 0.67573(17) 0.9448(4) 0.72169(17) 0.0211(7) Uani 1 1 d . . .
N4 N 0.58257(18) 1.0372(4) 0.62550(18) 0.0289(8) Uani 1 1 d . . .
C1 C 0.66787(19) 0.7492(4) 0.81981(18) 0.0199(8) Uani 1 1 d . . .
C2 C 0.6726(2) 0.6147(4) 0.79428(19) 0.0228(9) Uani 1 1 d . . .
H2 H 0.7109 0.5909 0.7868 0.027 Uiso 1 1 calc R . .
C3 C 0.6220(2) 0.5179(5) 0.7802(2) 0.0261(9) Uani 1 1 d . . .
C4 C 0.5642(2) 0.5435(5) 0.7877(2) 0.0273(10) Uani 1 1 d . . .
H4 H 0.5301 0.4736 0.7765 0.033 Uiso 1 1 calc R . .
C5 C 0.5576(2) 0.6750(5) 0.8120(2) 0.0269(10) Uani 1 1 d . . .
H5 H 0.5179 0.6971 0.8171 0.032 Uiso 1 1 calc R . .
C6 C 0.6090(2) 0.7773(4) 0.82960(19) 0.0214(8) Uani 1 1 d . . .
C7 C 0.6031(2) 0.9209(4) 0.85155(19) 0.0211(8) Uani 1 1 d . . .
C8 C 0.5554(2) 0.9743(5) 0.8743(2) 0.0244(9) Uani 1 1 d . . .
C9 C 0.5143(2) 0.8900(6) 0.8962(2) 0.0324(11) Uani 1 1 d . . .
H9 H 0.5200 0.7900 0.9002 0.039 Uiso 1 1 calc R . .
C10 C 0.4667(3) 0.9538(6) 0.9113(3) 0.0417(13) Uani 1 1 d . . .
H10 H 0.4396 0.8972 0.9260 0.050 Uiso 1 1 calc R . .
C11 C 0.4568(3) 1.1009(6) 0.9057(3) 0.0482(15) Uani 1 1 d . . .
H11 H 0.4212 1.1420 0.9133 0.058 Uiso 1 1 calc R . .
C12 C 0.4979(2) 1.1849(6) 0.8894(2) 0.0361(11) Uani 1 1 d . . .
H12 H 0.4921 1.2850 0.8872 0.043 Uiso 1 1 calc R . .
C13 C 0.5495(2) 1.1234(5) 0.8757(2) 0.0272(10) Uani 1 1 d . . .
C14 C 0.6417(2) 1.1542(5) 0.8561(2) 0.0258(9) Uani 1 1 d . . .
H14 H 0.6757 1.2151 0.8552 0.031 Uiso 1 1 calc R . .
C15 C 0.7923(2) 0.8343(4) 0.7961(2) 0.0213(8) Uani 1 1 d . . .
C16 C 0.8561(2) 0.7777(5) 0.8352(2) 0.0233(9) Uani 1 1 d . . .
H16 H 0.8760 0.7891 0.8834 0.028 Uiso 1 1 calc R . .
C17 C 0.8901(2) 0.7059(4) 0.8043(2) 0.0226(9) Uani 1 1 d . . .
C18 C 0.8650(2) 0.6804(5) 0.7360(2) 0.0285(10) Uani 1 1 d . . .
H18 H 0.8890 0.6245 0.7172 0.034 Uiso 1 1 calc R . .
C19 C 0.8036(2) 0.7387(5) 0.6952(2) 0.0272(10) Uani 1 1 d . . .
H19 H 0.7845 0.7227 0.6473 0.033 Uiso 1 1 calc R . .
C20 C 0.7688(2) 0.8213(4) 0.7235(2) 0.0217(9) Uani 1 1 d . . .
C21 C 0.7069(2) 0.8981(4) 0.6840(2) 0.0220(9) Uani 1 1 d . . .
C22 C 0.6790(2) 0.9363(4) 0.6126(2) 0.0233(9) Uani 1 1 d . . .
C23 C 0.7110(3) 0.9176(5) 0.5685(2) 0.0326(11) Uani 1 1 d . . .
H23 H 0.7544 0.8763 0.5856 0.039 Uiso 1 1 calc R . .
C24 C 0.6798(3) 0.9584(5) 0.5014(2) 0.0378(12) Uani 1 1 d . . .
H24 H 0.7021 0.9457 0.4726 0.045 Uiso 1 1 calc R . .
C25 C 0.6161(3) 1.0180(5) 0.4750(2) 0.0347(11) Uani 1 1 d . . .
H25 H 0.5944 1.0421 0.4279 0.042 Uiso 1 1 calc R . .
C26 C 0.5844(2) 1.0422(5) 0.5164(2) 0.0326(11) Uani 1 1 d . . .
H26 H 0.5413 1.0852 0.4983 0.039 Uiso 1 1 calc R . .
C27 C 0.6156(2) 1.0035(5) 0.5860(2) 0.0258(9) Uani 1 1 d . . .
C28 C 0.6151(2) 1.0105(5) 0.6903(2) 0.0280(10) Uani 1 1 d . . .
H28 H 0.5944 1.0399 0.7189 0.034 Uiso 1 1 calc R . .
C29 C 0.7798(2) 1.1169(4) 0.8301(2) 0.0231(9) Uani 1 1 d . . .
C30 C 0.7618(2) 1.2155(5) 0.7781(2) 0.0286(10) Uani 1 1 d . . .
H30 H 0.7205 1.2043 0.7389 0.034 Uiso 1 1 calc R . .
C31 C 0.8031(3) 1.3325(5) 0.7814(3) 0.0360(11) Uani 1 1 d . . .
H31 H 0.7881 1.3999 0.7453 0.043 Uiso 1 1 calc R . .
C32 C 0.8633(3) 1.3510(5) 0.8346(3) 0.0348(11) Uani 1 1 d . . .
H32 H 0.8908 1.4288 0.8349 0.042 Uiso 1 1 calc R . .
C33 C 0.8855(2) 1.2548(5) 0.8899(2) 0.0286(10) Uani 1 1 d . . .
C34 C 0.9479(2) 1.2692(5) 0.9474(2) 0.0359(11) Uani 1 1 d . . .
H34 H 0.9772 1.3443 0.9486 0.043 Uiso 1 1 calc R . .
C35 C 0.9667(2) 1.1772(6) 1.0009(3) 0.0397(12) Uani 1 1 d . . .
H35 H 1.0089 1.1883 1.0389 0.048 Uiso 1 1 calc R . .
C36 C 0.9238(2) 1.0657(5) 1.0004(2) 0.0335(11) Uani 1 1 d . . .
H36 H 0.9370 1.0028 1.0382 0.040 Uiso 1 1 calc R . .
C37 C 0.8628(2) 1.0479(5) 0.9453(2) 0.0259(9) Uani 1 1 d . . .
C38 C 0.8425(2) 1.1407(5) 0.8880(2) 0.0244(9) Uani 1 1 d . . .
C39 C 0.8333(2) 0.7676(4) 0.9878(2) 0.0220(9) Uani 1 1 d . . .
C40 C 0.8726(2) 0.7738(5) 1.0585(2) 0.0301(10) Uani 1 1 d . . .
H40 H 0.8787 0.8617 1.0818 0.036 Uiso 1 1 calc R . .
C41 C 0.9026(2) 0.6517(6) 1.0945(2) 0.0373(12) Uani 1 1 d . . .
H41 H 0.9303 0.6568 1.1421 0.045 Uiso 1 1 calc R . .
C42 C 0.8920(3) 0.5217(6) 1.0607(3) 0.0380(12) Uani 1 1 d . . .
H42 H 0.9124 0.4380 1.0851 0.046 Uiso 1 1 calc R . .
C43 C 0.8515(3) 0.5154(6) 0.9913(3) 0.0371(11) Uani 1 1 d . . .
H43 H 0.8432 0.4266 0.9684 0.044 Uiso 1 1 calc R . .
C44 C 0.8229(2) 0.6374(5) 0.9549(2) 0.0269(9) Uani 1 1 d . . .
H44 H 0.7959 0.6319 0.9071 0.032 Uiso 1 1 calc R . .
C45 C 0.7627(2) 1.0116(5) 0.9950(2) 0.0246(9) Uani 1 1 d . . .
C46 C 0.7826(3) 1.1434(5) 1.0241(2) 0.0390(12) Uani 1 1 d . . .
H46 H 0.8153 1.1951 1.0155 0.047 Uiso 1 1 calc R . .
C47 C 0.7554(3) 1.2017(7) 1.0656(3) 0.0515(15) Uani 1 1 d . . .
H47 H 0.7693 1.2930 1.0851 0.062 Uiso 1 1 calc R . .
C48 C 0.7085(3) 1.1278(7) 1.0785(3) 0.0506(16) Uani 1 1 d . . .
H48 H 0.6900 1.1668 1.1074 0.061 Uiso 1 1 calc R . .
C49 C 0.6885(3) 0.9968(7) 1.0494(3) 0.0472(14) Uani 1 1 d . . .
H49 H 0.6556 0.9456 1.0579 0.057 Uiso 1 1 calc R . .
C50 C 0.7153(2) 0.9377(6) 1.0078(2) 0.0347(11) Uani 1 1 d . . .
H50 H 0.7010 0.8466 0.9881 0.042 Uiso 1 1 calc R . .
F1 F 0.95179(12) 0.6533(3) 0.84532(12) 0.0302(6) Uani 1 1 d . . .
F2 F 0.62765(14) 0.3898(3) 0.75353(13) 0.0346(6) Uani 1 1 d . . .
C51 C 0.0871(3) 0.9263(6) 0.2434(3) 0.0575(16) Uani 1 1 d . . .
H51A H 0.1120 0.8949 0.2170 0.069 Uiso 1 1 calc R . .
H51B H 0.1143 0.9997 0.2763 0.069 Uiso 1 1 calc R . .
Cl1 Cl 0.07638(12) 0.7843(2) 0.28771(10) 0.0943(7) Uani 1 1 d . . .
Cl2 Cl 0.01183(10) 0.9994(3) 0.18853(12) 0.0998(8) 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
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
C15 Ir N3 78.75(15) . . ?
C15 Ir C1 98.19(16) . . ?
N3 Ir C1 87.03(13) . . ?
C15 Ir C29 85.48(16) . . ?
N3 Ir C29 89.90(15) . . ?
C1 Ir C29 174.66(15) . . ?
C15 Ir N1 171.85(15) . . ?
N3 Ir N1 94.23(13) . . ?
C1 Ir N1 77.12(15) . . ?
C29 Ir N1 98.77(14) . . ?
C15 Ir P1 96.64(12) . . ?
N3 Ir P1 170.46(10) . . ?
C1 Ir P1 101.97(10) . . ?
C29 Ir P1 81.36(12) . . ?
N1 Ir P1 90.90(9) . . ?
C37 P1 C39 109.0(2) . . ?
C37 P1 C45 103.2(2) . . ?
C39 P1 C45 100.54(19) . . ?
C37 P1 Ir 103.87(14) . . ?
C39 P1 Ir 122.82(14) . . ?
C45 P1 Ir 115.79(14) . . ?
C7 N1 C14 119.2(4) . . ?
C7 N1 Ir 117.7(3) . . ?
C14 N1 Ir 123.2(3) . . ?
C14 N2 C13 116.5(4) . . ?
C21 N3 C28 119.5(3) . . ?
C21 N3 Ir 117.0(3) . . ?
C28 N3 Ir 123.3(3) . . ?
C28 N4 C27 115.5(4) . . ?
C2 C1 C6 116.8(4) . . ?
C2 C1 Ir 127.1(3) . . ?
C6 C1 Ir 115.0(3) . . ?
C3 C2 C1 120.0(4) . . ?
F2 C3 C4 117.4(4) . . ?
F2 C3 C2 118.2(4) . . ?
C4 C3 C2 124.3(4) . . ?
C3 C4 C5 117.2(4) . . ?
C4 C5 C6 121.0(4) . . ?
C5 C6 C1 120.7(4) . . ?
C5 C6 C7 123.3(4) . . ?
C1 C6 C7 115.7(4) . . ?
N1 C7 C8 118.2(4) . . ?
N1 C7 C6 113.4(4) . . ?
C8 C7 C6 128.3(4) . . ?
C13 C8 C9 118.0(4) . . ?
C13 C8 C7 116.4(4) . . ?
C9 C8 C7 125.6(4) . . ?
C10 C9 C8 119.7(5) . . ?
C9 C10 C11 121.5(5) . . ?
C12 C11 C10 120.2(5) . . ?
C11 C12 C13 119.9(5) . . ?
N2 C13 C8 122.5(4) . . ?
N2 C13 C12 117.5(4) . . ?
C8 C13 C12 120.0(4) . . ?
N2 C14 N1 125.7(4) . . ?
C16 C15 C20 115.5(4) . . ?
C16 C15 Ir 129.2(3) . . ?
C20 C15 Ir 115.2(3) . . ?
C17 C16 C15 120.5(4) . . ?
C18 C17 F1 118.4(4) . . ?
C18 C17 C16 124.2(4) . . ?
F1 C17 C16 117.4(4) . . ?
C17 C18 C19 117.4(4) . . ?
C18 C19 C20 120.8(4) . . ?
C19 C20 C15 121.0(4) . . ?
C19 C20 C21 124.7(4) . . ?
C15 C20 C21 114.3(4) . . ?
N3 C21 C22 118.1(4) . . ?
N3 C21 C20 113.5(3) . . ?
C22 C21 C20 128.3(4) . . ?
C27 C22 C23 118.0(4) . . ?
C27 C22 C21 116.6(4) . . ?
C23 C22 C21 125.4(4) . . ?
C24 C23 C22 120.5(4) . . ?
C23 C24 C25 121.0(4) . . ?
C26 C25 C24 120.3(4) . . ?
C25 C26 C27 120.1(4) . . ?
N4 C27 C22 122.8(4) . . ?
N4 C27 C26 117.1(4) . . ?
C22 C27 C26 120.0(4) . . ?
N4 C28 N3 126.8(4) . . ?
C30 C29 C38 116.2(4) . . ?
C30 C29 Ir 125.6(3) . . ?
C38 C29 Ir 117.9(3) . . ?
C29 C30 C31 121.9(4) . . ?
C32 C31 C30 121.6(4) . . ?
C31 C32 C33 120.1(4) . . ?
C32 C33 C34 122.7(4) . . ?
C32 C33 C38 118.2(4) . . ?
C34 C33 C38 119.1(4) . . ?
C35 C34 C33 121.0(4) . . ?
C34 C35 C36 120.5(4) . . ?
C37 C36 C35 120.1(5) . . ?
C36 C37 C38 120.6(4) . . ?
C36 C37 P1 127.0(4) . . ?
C38 C37 P1 111.9(3) . . ?
C33 C38 C37 118.6(4) . . ?
C33 C38 C29 121.8(4) . . ?
C37 C38 C29 119.6(4) . . ?
C44 C39 C40 119.1(4) . . ?
C44 C39 P1 120.2(3) . . ?
C40 C39 P1 120.6(3) . . ?
C41 C40 C39 120.2(4) . . ?
C40 C41 C42 120.0(4) . . ?
C43 C42 C41 119.5(5) . . ?
C42 C43 C44 120.6(5) . . ?
C43 C44 C39 120.4(4) . . ?
C46 C45 C50 119.0(4) . . ?
C46 C45 P1 123.1(4) . . ?
C50 C45 P1 117.9(4) . . ?
C45 C46 C47 120.8(5) . . ?
C48 C47 C46 120.1(5) . . ?
C49 C48 C47 119.1(5) . . ?
C48 C49 C50 121.2(5) . . ?
C45 C50 C49 119.7(5) . . ?
Cl1 C51 Cl2 112.1(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
Ir C15 2.013(4) . ?
Ir N3 2.082(3) . ?
Ir C1 2.086(4) . ?
Ir C29 2.121(4) . ?
Ir N1 2.126(3) . ?
Ir P1 2.2470(10) . ?
P1 C37 1.805(5) . ?
P1 C39 1.827(4) . ?
P1 C45 1.834(4) . ?
N1 C7 1.349(5) . ?
N1 C14 1.368(6) . ?
N2 C14 1.298(5) . ?
N2 C13 1.360(6) . ?
N3 C21 1.344(5) . ?
N3 C28 1.364(5) . ?
N4 C28 1.299(5) . ?
N4 C27 1.373(6) . ?
C1 C2 1.403(6) . ?
C1 C6 1.423(6) . ?
C2 C3 1.371(6) . ?
C3 F2 1.365(5) . ?
C3 C4 1.372(6) . ?
C4 C5 1.377(6) . ?
C5 C6 1.411(6) . ?
C6 C7 1.458(6) . ?
C7 C8 1.427(6) . ?
C8 C13 1.412(7) . ?
C8 C9 1.427(6) . ?
C9 C10 1.362(7) . ?
C10 C11 1.400(8) . ?
C11 C12 1.357(7) . ?
C12 C13 1.415(6) . ?
C15 C16 1.403(6) . ?
C15 C20 1.434(5) . ?
C16 C17 1.374(6) . ?
C17 C18 1.360(6) . ?
C17 F1 1.363(4) . ?
C18 C19 1.378(6) . ?
C19 C20 1.401(6) . ?
C20 C21 1.457(6) . ?
C21 C22 1.442(5) . ?
C22 C27 1.413(6) . ?
C22 C23 1.417(6) . ?
C23 C24 1.370(6) . ?
C24 C25 1.389(7) . ?
C25 C26 1.367(7) . ?
C26 C27 1.411(6) . ?
C29 C30 1.382(6) . ?
C29 C38 1.434(6) . ?
C30 C31 1.410(6) . ?
C31 C32 1.347(7) . ?
C32 C33 1.413(6) . ?
C33 C34 1.415(6) . ?
C33 C38 1.422(6) . ?
C34 C35 1.363(7) . ?
C35 C36 1.409(7) . ?
C36 C37 1.376(6) . ?
C37 C38 1.424(6) . ?
C39 C44 1.387(6) . ?
C39 C40 1.401(6) . ?
C40 C41 1.388(6) . ?
C41 C42 1.395(8) . ?
C42 C43 1.382(7) . ?
C43 C44 1.384(6) . ?
C45 C46 1.377(7) . ?
C45 C50 1.378(6) . ?
C46 C47 1.386(7) . ?
C47 C48 1.370(8) . ?
C48 C49 1.370(9) . ?
C49 C50 1.385(7) . ?
C51 Cl1 1.718(6) . ?
C51 Cl2 1.720(7) . ?
