#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:04:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179091 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/53/4305394.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_4305394
loop_
_publ_author_name
'Min-Sik Eum'
'Chong Shik Chin'
'Song yi Kim'
'Choongil Kim'
'Sung Kwon Kang'
'Nam Hwi Hur'
'Ji Hoon Seo'
'Gu Young Kim'
'Young Kwan Kim'
_publ_section_title
;
Ligand Effects on Luminescence of New Type Blue Light-Emitting
Mono(2-phenylpyridinato)iridium(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6289
_journal_page_last               6295
_journal_paper_doi               10.1021/ic800376e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C37 H35 Cl Ir N P2, C H Cl3'
_chemical_formula_sum            'C38 H36 Cl4 Ir N P2'
_chemical_formula_weight         902.62
_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                 103.0790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4805(2)
_cell_length_b                   18.7541(3)
_cell_length_c                   14.7961(2)
_cell_measurement_reflns_used    5032
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.17
_cell_volume                     3643.63(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and 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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38680
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.074
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03, (Sheldrick, 2002)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         9028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0222P)²+0.5468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0557
_reflns_number_gt                7207
_reflns_number_total             9028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800376e-file003_2.cif
_cod_data_source_block           irphpyr6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4305394
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
Ir Ir 0.080362(8) 0.762592(6) 0.149452(7) 0.01540(4) Uani 1 1 d . . .
Cl1 Cl 0.24894(5) 0.70485(4) 0.15813(5) 0.02639(17) Uani 1 1 d . . .
H1 H 0.125(2) 0.8135(16) 0.217(2) 0.032(9) Uiso 1 1 d . . .
N1 N -0.00316(17) 0.68869(13) 0.05065(16) 0.0195(5) Uani 1 1 d . . .
C2 C 0.0363(2) 0.63272(17) 0.0146(2) 0.0270(7) Uani 1 1 d . . .
H2 H 0.1056 0.6235 0.0341 0.032 Uiso 1 1 calc R . .
C3 C -0.0224(3) 0.58853(19) -0.0503(2) 0.0365(9) Uani 1 1 d . . .
H3 H 0.0066 0.5497 -0.0739 0.044 Uiso 1 1 calc R . .
C4 C -0.1251(3) 0.6029(2) -0.0798(2) 0.0435(10) Uani 1 1 d . . .
H4 H -0.1661 0.5742 -0.1244 0.052 Uiso 1 1 calc R . .
C5 C -0.1664(3) 0.6598(2) -0.0428(2) 0.0368(9) Uani 1 1 d . . .
H5 H -0.2356 0.6694 -0.0617 0.044 Uiso 1 1 calc R . .
C6 C -0.1044(2) 0.70285(17) 0.0229(2) 0.0221(7) Uani 1 1 d . . .
C7 C -0.1375(2) 0.76636(16) 0.0669(2) 0.0209(6) Uani 1 1 d . . .
C8 C -0.2388(2) 0.78935(18) 0.0474(2) 0.0286(7) Uani 1 1 d . . .
H8 H -0.2884 0.7633 0.0068 0.034 Uiso 1 1 calc R . .
C9 C -0.2651(2) 0.85015(18) 0.0880(2) 0.0310(8) Uani 1 1 d . . .
H9 H -0.3324 0.8657 0.0744 0.037 Uiso 1 1 calc R . .
C10 C -0.1912(2) 0.88822(18) 0.1491(2) 0.0289(8) Uani 1 1 d . . .
H10 H -0.2089 0.9296 0.1764 0.035 Uiso 1 1 calc R . .
C11 C -0.0912(2) 0.86529(16) 0.1701(2) 0.0232(7) Uani 1 1 d . . .
H11 H -0.0429 0.8913 0.2120 0.028 Uiso 1 1 calc R . .
C12 C -0.0608(2) 0.80382(15) 0.13001(19) 0.0179(6) Uani 1 1 d . . .
P13 P 0.11193(6) 0.83381(4) 0.03210(5) 0.01868(17) Uani 1 1 d . . .
C14 C 0.0232(2) 0.90710(17) -0.0035(2) 0.0290(8) Uani 1 1 d . . .
H14A H 0.0207 0.9361 0.0494 0.044 Uiso 1 1 calc R . .
H14B H -0.0434 0.8883 -0.0295 0.044 Uiso 1 1 calc R . .
H14C H 0.0454 0.9355 -0.0492 0.044 Uiso 1 1 calc R . .
C15 C 0.1073(2) 0.78495(16) -0.0751(2) 0.0212(7) Uani 1 1 d . . .
C16 C 0.1925(2) 0.74538(17) -0.0852(2) 0.0275(7) Uani 1 1 d . . .
H16 H 0.2522 0.7472 -0.0392 0.033 Uiso 1 1 calc R . .
C17 C 0.1882(3) 0.70385(19) -0.1628(2) 0.0330(8) Uani 1 1 d . . .
H17 H 0.2452 0.6782 -0.1693 0.040 Uiso 1 1 calc R . .
C18 C 0.0992(3) 0.7002(2) -0.2309(2) 0.0377(9) Uani 1 1 d . . .
H18 H 0.0966 0.6722 -0.2833 0.045 Uiso 1 1 calc R . .
C19 C 0.0143(3) 0.73782(19) -0.2213(2) 0.0356(8) Uani 1 1 d . . .
H19 H -0.0458 0.7346 -0.2667 0.043 Uiso 1 1 calc R . .
C20 C 0.0186(2) 0.78042(17) -0.1439(2) 0.0273(7) Uani 1 1 d . . .
H20 H -0.0385 0.8062 -0.1381 0.033 Uiso 1 1 calc R . .
C21 C 0.2340(2) 0.88072(16) 0.0520(2) 0.0226(7) Uani 1 1 d . . .
C22 C 0.2991(2) 0.88297(16) 0.1387(2) 0.0247(7) Uani 1 1 d . . .
H22 H 0.2829 0.8581 0.1878 0.030 Uiso 1 1 calc R . .
C23 C 0.3887(2) 0.92227(17) 0.1527(2) 0.0322(8) Uani 1 1 d . . .
H23 H 0.4326 0.9235 0.2110 0.039 Uiso 1 1 calc R . .
C24 C 0.4125(3) 0.95931(18) 0.0801(3) 0.0383(9) Uani 1 1 d . . .
H24 H 0.4724 0.9857 0.0898 0.046 Uiso 1 1 calc R . .
C25 C 0.3486(3) 0.95776(18) -0.0065(3) 0.0397(9) Uani 1 1 d . . .
H25 H 0.3649 0.9834 -0.0550 0.048 Uiso 1 1 calc R . .
C26 C 0.2598(2) 0.91799(17) -0.0215(2) 0.0312(8) Uani 1 1 d . . .
H26 H 0.2172 0.9160 -0.0804 0.037 Uiso 1 1 calc R . .
P27 P 0.05047(5) 0.69590(4) 0.27145(5) 0.01729(16) Uani 1 1 d . . .
C28 C 0.1532(2) 0.63618(17) 0.3243(2) 0.0266(7) Uani 1 1 d . . .
H28A H 0.1740 0.6090 0.2768 0.040 Uiso 1 1 calc R . .
H28B H 0.1301 0.6044 0.3661 0.040 Uiso 1 1 calc R . .
H28C H 0.2098 0.6635 0.3579 0.040 Uiso 1 1 calc R . .
C29 C 0.0234(2) 0.74177(15) 0.37225(19) 0.0183(6) Uani 1 1 d . . .
C30 C -0.0140(2) 0.70214(17) 0.4372(2) 0.0237(7) Uani 1 1 d . . .
H30 H -0.0264 0.6536 0.4275 0.028 Uiso 1 1 calc R . .
C31 C -0.0328(2) 0.73431(18) 0.5159(2) 0.0301(8) Uani 1 1 d . . .
H31 H -0.0581 0.7075 0.5586 0.036 Uiso 1 1 calc R . .
C32 C -0.0139(3) 0.80617(19) 0.5310(2) 0.0347(8) Uani 1 1 d . . .
H32 H -0.0256 0.8277 0.5842 0.042 Uiso 1 1 calc R . .
C33 C 0.0225(3) 0.84601(18) 0.4669(2) 0.0334(8) Uani 1 1 d . . .
H33 H 0.0341 0.8946 0.4767 0.040 Uiso 1 1 calc R . .
C34 C 0.0418(2) 0.81424(16) 0.3881(2) 0.0236(7) Uani 1 1 d . . .
H34 H 0.0670 0.8414 0.3457 0.028 Uiso 1 1 calc R . .
C35 C -0.0607(2) 0.63732(15) 0.23872(19) 0.0189(6) Uani 1 1 d . . .
C36 C -0.1581(2) 0.66471(17) 0.2343(2) 0.0256(7) Uani 1 1 d . . .
H36 H -0.1656 0.7118 0.2512 0.031 Uiso 1 1 calc R . .
C37 C -0.2434(2) 0.62247(19) 0.2048(2) 0.0345(8) Uani 1 1 d . . .
H37 H -0.3079 0.6413 0.2016 0.041 Uiso 1 1 calc R . .
C38 C -0.2328(3) 0.55242(19) 0.1803(2) 0.0379(9) Uani 1 1 d . . .
H38 H -0.2901 0.5240 0.1602 0.045 Uiso 1 1 calc R . .
C39 C -0.1370(3) 0.52462(19) 0.1856(2) 0.0386(9) Uani 1 1 d . . .
H39 H -0.1299 0.4772 0.1700 0.046 Uiso 1 1 calc R . .
C40 C -0.0519(2) 0.56657(17) 0.2138(2) 0.0279(7) Uani 1 1 d . . .
H40 H 0.0123 0.5474 0.2162 0.034 Uiso 1 1 calc R . .
C41 C 0.1198(2) 1.04905(18) 0.3185(2) 0.0358(8) Uani 1 1 d . . .
H41 H 0.1417 1.0984 0.3133 0.043 Uiso 1 1 calc R . .
Cl2 Cl 0.16798(7) 0.99655(5) 0.24024(7) 0.0491(3) Uani 1 1 d . . .
Cl3 Cl -0.01414(7) 1.04662(6) 0.28912(9) 0.0659(4) Uani 1 1 d . . .
Cl4 Cl 0.16703(9) 1.02028(6) 0.43254(8) 0.0644(3) 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'
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
C12 Ir N1 79.46(10) . . ?
C12 Ir P27 89.61(8) . . ?
N1 Ir P27 91.45(6) . . ?
C12 Ir P13 89.97(8) . . ?
N1 Ir P13 91.09(6) . . ?
P27 Ir P13 177.31(3) . . ?
C12 Ir Cl1 174.09(8) . . ?
N1 Ir Cl1 94.95(7) . . ?
P27 Ir Cl1 92.45(3) . . ?
P13 Ir Cl1 88.22(3) . . ?
C12 Ir H1 94.7(12) . . ?
N1 Ir H1 173.8(11) . . ?
P27 Ir H1 86.4(12) . . ?
P13 Ir H1 91.0(12) . . ?
Cl1 Ir H1 91.0(12) . . ?
C2 N1 C6 119.6(3) . . ?
C2 N1 Ir 125.7(2) . . ?
C6 N1 Ir 114.63(19) . . ?
N1 C2 C3 122.2(3) . . ?
N1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C2 C3 C4 118.7(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C5 120.1(3) . . ?
N1 C6 C7 114.1(3) . . ?
C5 C6 C7 125.8(3) . . ?
C8 C7 C12 121.1(3) . . ?
C8 C7 C6 122.5(3) . . ?
C12 C7 C6 116.4(3) . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 121.7(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 116.7(3) . . ?
C11 C12 Ir 127.9(2) . . ?
C7 C12 Ir 115.5(2) . . ?
C14 P13 C15 103.73(14) . . ?
C14 P13 C21 101.05(14) . . ?
C15 P13 C21 103.53(14) . . ?
C14 P13 Ir 115.73(11) . . ?
C15 P13 Ir 112.90(10) . . ?
C21 P13 Ir 118.04(10) . . ?
P13 C14 H14A 109.5 . . ?
P13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
P13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 118.7(3) . . ?
C20 C15 P13 121.6(2) . . ?
C16 C15 P13 119.4(2) . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C22 C21 C26 119.2(3) . . ?
C22 C21 P13 121.5(2) . . ?
C26 C21 P13 119.2(2) . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 120.1(3) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C28 P27 C29 102.27(13) . . ?
C28 P27 C35 104.03(14) . . ?
C29 P27 C35 101.26(13) . . ?
C28 P27 Ir 114.89(10) . . ?
C29 P27 Ir 119.07(10) . . ?
C35 P27 Ir 113.31(9) . . ?
P27 C28 H28A 109.5 . . ?
P27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 118.8(3) . . ?
C34 C29 P27 122.4(2) . . ?
C30 C29 P27 118.7(2) . . ?
C31 C30 C29 120.7(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 119.9(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 120.1(3) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
C40 C35 C36 118.3(3) . . ?
C40 C35 P27 121.9(2) . . ?
C36 C35 P27 119.7(2) . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C38 120.5(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C35 120.7(3) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
Cl4 C41 Cl2 110.83(19) . . ?
Cl4 C41 Cl3 111.1(2) . . ?
Cl2 C41 Cl3 109.60(19) . . ?
Cl4 C41 H41 108.4 . . ?
Cl2 C41 H41 108.4 . . ?
Cl3 C41 H41 108.4 . . ?
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 C12 2.013(3) . ?
Ir N1 2.140(2) . ?
Ir P27 2.3053(8) . ?
Ir P13 2.3053(8) . ?
Ir Cl1 2.4943(7) . ?
Ir H1 1.41(3) . ?
N1 C2 1.341(4) . ?
N1 C6 1.360(4) . ?
C2 C3 1.375(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.474(4) . ?
C7 C8 1.398(4) . ?
C7 C12 1.413(4) . ?
C8 C9 1.372(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.400(4) . ?
C11 H11 0.9300 . ?
P13 C14 1.820(3) . ?
P13 C15 1.821(3) . ?
P13 C21 1.830(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C20 1.387(4) . ?
C15 C16 1.403(4) . ?
C16 C17 1.377(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.381(4) . ?
C21 C26 1.401(4) . ?
C22 C23 1.390(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
P27 C28 1.815(3) . ?
P27 C29 1.829(3) . ?
P27 C35 1.833(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C34 1.392(4) . ?
C29 C30 1.396(4) . ?
C30 C31 1.385(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.380(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.381(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.386(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.390(4) . ?
C35 C36 1.397(4) . ?
C36 C37 1.383(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.379(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.378(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.376(4) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 Cl4 1.749(4) . ?
C41 Cl2 1.753(3) . ?
C41 Cl3 1.759(3) . ?
C41 H41 0.9800 . ?
