#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:06:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178617 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/28/4072824.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_4072824
loop_
_publ_author_name
'Clark, George R.'
'Lu, Guo-Liang'
'Roper, Warren R.'
'Wright, L. James'
_publ_section_title
;
 Stepwise Reactions of Acetylenes with Iridium Thiocarbonyl Complexes To
 Produce Isolable Iridacyclobutadienes and Conversion of These to either
 Cyclopentadienyliridium or Tethered Iridabenzene Complexes
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2167
_journal_paper_doi               10.1021/om061066r
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C41 H34 I Ir P2 S, C H2 Cl2'
_chemical_formula_sum            'C42 H36 Cl2 I Ir P2 S'
_chemical_formula_weight         1024.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 114.590(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0872(3)
_cell_length_b                   14.3121(3)
_cell_length_c                   12.0945(3)
_cell_measurement_reflns_used    5780
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      1.85
_cell_volume                     1902.52(8)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SADABS (Sheldrick, 1997)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'Ortep-III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'Area detector ω 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7714
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        <2%
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.630
_exptl_absorpt_correction_T_max  0.3372
_exptl_absorpt_correction_T_min  0.2466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1997'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.694
_refine_diff_density_min         -2.104
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.199(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7714
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0762P)²+11.6331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                7598
_reflns_number_total             7714
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om061066rsi20070208_115402.cif
_cod_data_source_block           lu525
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (80
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (143 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4072824
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
Ir Ir 0.51672(2) 0.016611(13) 0.83932(2) 0.01530(8) Uani 1 1 d .
I I 0.37780(4) 0.03962(3) 0.59130(4) 0.01965(12) Uani 1 1 d .
S S 0.6787(2) 0.06517(19) 1.1139(2) 0.0340(5) Uani 1 1 d .
P1 P 0.68486(14) 0.01858(17) 0.78942(14) 0.0162(3) Uani 1 1 d .
P2 P 0.33871(14) 0.01640(18) 0.87312(14) 0.0164(3) Uani 1 1 d .
C1 C 0.5406(8) -0.1281(6) 0.8818(8) 0.0222(16) Uani 1 1 d .
H1A H 0.5105 -0.1807 0.8333 0.027 Uiso 1 1 calc R
C2 C 0.6125(10) -0.1197(7) 1.0002(10) 0.034(2) Uani 1 1 d .
H2A H 0.6484 -0.1648 1.0599 0.041 Uiso 1 1 calc R
C3 C 0.6176(7) -0.0157(7) 1.0072(7) 0.0264(16) Uani 1 1 d .
C4 C 0.6198(8) 0.1615(7) 1.0200(9) 0.0287(19) Uani 1 1 d .
H4A H 0.6367 0.2210 1.0539 0.034 Uiso 1 1 calc R
C5 C 0.5514(8) 0.1530(6) 0.9013(9) 0.0269(19) Uani 1 1 d .
H5A H 0.5215 0.2042 0.8502 0.032 Uiso 1 1 calc R
C11 C 0.6929(7) 0.1213(6) 0.7015(8) 0.0222(17) Uani 1 1 d .
C12 C 0.6795(7) 0.1118(6) 0.5830(8) 0.0247(16) Uani 1 1 d .
H12A H 0.6674 0.0526 0.5480 0.030 Uiso 1 1 calc R
C13 C 0.6838(8) 0.1896(7) 0.5144(9) 0.033(2) Uani 1 1 d .
H13A H 0.6720 0.1824 0.4338 0.039 Uiso 1 1 calc R
C14 C 0.7056(8) 0.2771(7) 0.5672(10) 0.035(2) Uani 1 1 d .
H14A H 0.7131 0.3286 0.5239 0.042 Uiso 1 1 calc R
C15 C 0.7162(8) 0.2878(6) 0.6850(10) 0.033(2) Uani 1 1 d .
H15A H 0.7287 0.3471 0.7196 0.040 Uiso 1 1 calc R
C16 C 0.7085(7) 0.2107(6) 0.7529(8) 0.0253(17) Uani 1 1 d .
H16A H 0.7135 0.2188 0.8312 0.030 Uiso 1 1 calc R
C21 C 0.7005(8) -0.0782(6) 0.6985(8) 0.0201(16) Uani 1 1 d .
C22 C 0.6053(7) -0.1404(5) 0.6373(7) 0.0211(15) Uani 1 1 d .
H22A H 0.5323 -0.1353 0.6453 0.025 Uiso 1 1 calc R
C23 C 0.6205(8) -0.2107(6) 0.5635(7) 0.0245(16) Uani 1 1 d .
H23A H 0.5579 -0.2530 0.5245 0.029 Uiso 1 1 calc R
C24 C 0.7269(8) -0.2174(6) 0.5485(8) 0.0265(18) Uani 1 1 d .
H24A H 0.7353 -0.2635 0.4984 0.032 Uiso 1 1 calc R
C25 C 0.8221(8) -0.1555(6) 0.6081(8) 0.0270(17) Uani 1 1 d .
H25A H 0.8942 -0.1601 0.5981 0.032 Uiso 1 1 calc R
C26 C 0.8082(7) -0.0857(6) 0.6835(7) 0.0237(16) Uani 1 1 d .
H26A H 0.8716 -0.0443 0.7236 0.028 Uiso 1 1 calc R
C31 C 0.8361(6) 0.0124(7) 0.9192(6) 0.0206(14) Uani 1 1 d .
C32 C 0.9112(8) 0.0889(7) 0.9619(8) 0.0291(18) Uani 1 1 d .
H32A H 0.8859 0.1474 0.9271 0.035 Uiso 1 1 calc R
C33 C 1.0280(9) 0.0777(8) 1.0595(9) 0.041(2) Uani 1 1 d .
H33A H 1.0802 0.1285 1.0877 0.049 Uiso 1 1 calc R
C34 C 1.0628(9) -0.0080(9) 1.1114(10) 0.052(3) Uani 1 1 d .
H34A H 1.1391 -0.0154 1.1753 0.062 Uiso 1 1 calc R
C35 C 0.9862(10) -0.0838(8) 1.0703(10) 0.042(2) Uani 1 1 d .
H35A H 1.0108 -0.1417 1.1074 0.050 Uiso 1 1 calc R
C36 C 0.8724(8) -0.0746(7) 0.9740(8) 0.0300(19) Uani 1 1 d .
H36A H 0.8211 -0.1260 0.9464 0.036 Uiso 1 1 calc R
C41 C 0.2258(7) 0.1078(6) 0.7977(7) 0.0194(15) Uani 1 1 d .
C42 C 0.1075(8) 0.1008(6) 0.7952(9) 0.0292(18) Uani 1 1 d .
H42A H 0.0864 0.0496 0.8296 0.035 Uiso 1 1 calc R
C43 C 0.0247(8) 0.1707(7) 0.7411(9) 0.034(2) Uani 1 1 d .
H43A H -0.0534 0.1651 0.7375 0.041 Uiso 1 1 calc R
C44 C 0.0532(8) 0.2480(7) 0.6926(9) 0.0312(19) Uani 1 1 d .
H44A H -0.0046 0.2944 0.6570 0.037 Uiso 1 1 calc R
C45 C 0.1693(9) 0.2569(6) 0.6968(9) 0.0252(18) Uani 1 1 d .
H45A H 0.1901 0.3098 0.6649 0.030 Uiso 1 1 calc R
C46 C 0.2545(8) 0.1864(6) 0.7490(8) 0.0228(17) Uani 1 1 d .
H46A H 0.3320 0.1923 0.7511 0.027 Uiso 1 1 calc R
C51 C 0.2481(7) -0.0923(6) 0.8314(8) 0.0206(16) Uani 1 1 d .
C52 C 0.1788(7) -0.1203(6) 0.8931(8) 0.0243(16) Uani 1 1 d .
H52A H 0.1807 -0.0857 0.9590 0.029 Uiso 1 1 calc R
C53 C 0.1064(8) -0.2004(6) 0.8560(9) 0.0290(18) Uani 1 1 d .
H53A H 0.0609 -0.2192 0.8980 0.035 Uiso 1 1 calc R
C54 C 0.1019(7) -0.2519(6) 0.7572(9) 0.0308(19) Uani 1 1 d .
H54A H 0.0533 -0.3049 0.7327 0.037 Uiso 1 1 calc R
C55 C 0.1705(8) -0.2239(6) 0.6950(9) 0.0280(19) Uani 1 1 d .
H55A H 0.1676 -0.2583 0.6286 0.034 Uiso 1 1 calc R
C56 C 0.2439(8) -0.1439(6) 0.7319(8) 0.0234(17) Uani 1 1 d .
H56A H 0.2898 -0.1253 0.6902 0.028 Uiso 1 1 calc R
C61 C 0.3679(6) 0.0296(7) 1.0320(6) 0.0244(16) Uani 1 1 d .
C62 C 0.4140(8) -0.0455(8) 1.1122(8) 0.034(2) Uani 1 1 d .
H62A H 0.4257 -0.1032 1.0834 0.041 Uiso 1 1 calc R
C63 C 0.4424(9) -0.0336(10) 1.2361(9) 0.046(3) Uani 1 1 d .
H63A H 0.4734 -0.0836 1.2893 0.055 Uiso 1 1 calc R
C64 C 0.4247(10) 0.0527(10) 1.2807(9) 0.052(3) Uani 1 1 d .
H64A H 0.4439 0.0603 1.3630 0.063 Uiso 1 1 calc R
C65 C 0.3783(11) 0.1267(9) 1.2008(9) 0.047(3) Uani 1 1 d .
H65A H 0.3658 0.1842 1.2297 0.056 Uiso 1 1 calc R
C66 C 0.3503(9) 0.1157(7) 1.0774(8) 0.032(2) Uani 1 1 d .
H66A H 0.3196 0.1661 1.0248 0.038 Uiso 1 1 calc R
C70 C 1.0368(12) 0.0348(15) 0.4861(13) 0.076(5) Uani 1 1 d .
H70A H 1.0821 -0.0104 0.5483 0.091 Uiso 1 1 calc R
H70B H 1.0730 0.0957 0.5132 0.091 Uiso 1 1 calc R
Cl1 Cl 0.8872(4) 0.0366(4) 0.4681(4) 0.0939(14) Uani 1 1 d .
Cl2 Cl 1.0479(3) 0.0062(4) 0.3526(3) 0.0726(10) 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Cl Cl 0.1484 0.1585 '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_publ_flag
C3 Ir C5 84.3(4) y
C3 Ir C1 63.4(4) y
C5 Ir C1 147.7(3) y
C3 Ir P1 92.2(2) n
C5 Ir P1 90.9(2) n
C1 Ir P1 91.7(2) n
C3 Ir P2 92.3(2) n
C5 Ir P2 90.0(2) n
C1 Ir P2 89.9(2) n
P1 Ir P2 175.54(6) n
C3 Ir I 172.6(3) y
C5 Ir I 102.7(3) y
C1 Ir I 109.7(3) y
P1 Ir I 85.41(4) n
P2 Ir I 90.13(4) n
C3 S C4 96.7(4) y
C21 P1 C11 102.4(3) n
C21 P1 C31 99.3(4) n
C11 P1 C31 104.9(4) n
C21 P1 Ir 117.6(3) n
C11 P1 Ir 114.7(3) n
C31 P1 Ir 115.9(2) n
C61 P2 C51 102.1(4) n
C61 P2 C41 103.2(4) n
C51 P2 C41 103.3(4) n
C61 P2 Ir 113.3(2) n
C51 P2 Ir 115.8(3) n
C41 P2 Ir 117.2(3) n
C2 C1 Ir 97.7(6) y
C2 C1 H1A 131.2 n
Ir C1 H1A 131.2 n
C1 C2 C3 98.3(8) y
C1 C2 H2A 130.9 n
C3 C2 H2A 130.9 n
C2 C3 S 137.2(7) y
C2 C3 Ir 100.7(6) y
S C3 Ir 122.0(5) y
C5 C4 S 122.2(8) y
C5 C4 H4A 118.9 n
S C4 H4A 118.9 n
C4 C5 Ir 114.7(7) y
C4 C5 H5A 122.6 n
Ir C5 H5A 122.6 n
C12 C11 C16 119.1(8) n
C12 C11 P1 120.6(7) n
C16 C11 P1 120.2(7) n
C11 C12 C13 121.2(9) n
C11 C12 H12A 119.4 n
C13 C12 H12A 119.4 n
C14 C13 C12 119.6(10) n
C14 C13 H13A 120.2 n
C12 C13 H13A 120.2 n
C13 C14 C15 119.7(9) n
C13 C14 H14A 120.2 n
C15 C14 H14A 120.2 n
C14 C15 C16 121.0(9) n
C14 C15 H15A 119.5 n
C16 C15 H15A 119.5 n
C15 C16 C11 119.2(9) n
C15 C16 H16A 120.4 n
C11 C16 H16A 120.4 n
C26 C21 C22 119.3(7) n
C26 C21 P1 118.3(6) n
C22 C21 P1 122.2(6) n
C21 C22 C23 119.7(7) n
C21 C22 H22A 120.1 n
C23 C22 H22A 120.1 n
C24 C23 C22 120.7(8) n
C24 C23 H23A 119.7 n
C22 C23 H23A 119.7 n
C23 C24 C25 120.3(8) n
C23 C24 H24A 119.8 n
C25 C24 H24A 119.8 n
C24 C25 C26 119.3(8) n
C24 C25 H25A 120.3 n
C26 C25 H25A 120.3 n
C21 C26 C25 120.7(7) n
C21 C26 H26A 119.7 n
C25 C26 H26A 119.7 n
C32 C31 C36 120.2(7) n
C32 C31 P1 123.0(7) n
C36 C31 P1 116.8(7) n
C31 C32 C33 119.5(9) n
C31 C32 H32A 120.2 n
C33 C32 H32A 120.2 n
C34 C33 C32 119.6(10) n
C34 C33 H33A 120.2 n
C32 C33 H33A 120.2 n
C33 C34 C35 120.7(9) n
C33 C34 H34A 119.6 n
C35 C34 H34A 119.6 n
C34 C35 C36 120.6(10) n
C34 C35 H35A 119.7 n
C36 C35 H35A 119.7 n
C31 C36 C35 119.3(9) n
C31 C36 H36A 120.4 n
C35 C36 H36A 120.4 n
C46 C41 C42 118.5(8) n
C46 C41 P2 121.7(6) n
C42 C41 P2 119.6(6) n
C43 C42 C41 119.1(8) n
C43 C42 H42A 120.5 n
C41 C42 H42A 120.5 n
C44 C43 C42 122.2(8) n
C44 C43 H43A 118.9 n
C42 C43 H43A 118.9 n
C43 C44 C45 119.5(8) n
C43 C44 H44A 120.3 n
C45 C44 H44A 120.3 n
C46 C45 C44 119.7(9) n
C46 C45 H45A 120.2 n
C44 C45 H45A 120.2 n
C45 C46 C41 121.0(8) n
C45 C46 H46A 119.5 n
C41 C46 H46A 119.5 n
C56 C51 C52 119.8(8) n
C56 C51 P2 119.1(6) n
C52 C51 P2 121.1(7) n
C53 C52 C51 120.0(8) n
C53 C52 H52A 120.0 n
C51 C52 H52A 120.0 n
C54 C53 C52 120.5(8) n
C54 C53 H53A 119.7 n
C52 C53 H53A 119.7 n
C55 C54 C53 119.7(8) n
C55 C54 H54A 120.2 n
C53 C54 H54A 120.2 n
C54 C55 C56 120.3(9) n
C54 C55 H55A 119.9 n
C56 C55 H55A 119.9 n
C51 C56 C55 119.8(9) n
C51 C56 H56A 120.1 n
C55 C56 H56A 120.1 n
C62 C61 C66 119.0(7) n
C62 C61 P2 120.0(7) n
C66 C61 P2 120.9(7) n
C63 C62 C61 119.9(10) n
C63 C62 H62A 120.1 n
C61 C62 H62A 120.1 n
C64 C63 C62 120.7(10) n
C64 C63 H63A 119.7 n
C62 C63 H63A 119.7 n
C63 C64 C65 119.3(9) n
C63 C64 H64A 120.4 n
C65 C64 H64A 120.4 n
C64 C65 C66 120.5(11) n
C64 C65 H65A 119.7 n
C66 C65 H65A 119.7 n
C65 C66 C61 120.6(10) n
C65 C66 H66A 119.7 n
C61 C66 H66A 119.7 n
Cl1 C70 Cl2 111.8(8) n
Cl1 C70 H70A 109.3 n
Cl2 C70 H70A 109.3 n
Cl1 C70 H70B 109.3 n
Cl2 C70 H70B 109.3 n
H70A C70 H70B 107.9 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ir C3 1.940(8) y
Ir C5 2.070(10) y
Ir C1 2.125(8) y
Ir P1 2.3487(15) y
Ir P2 2.3513(15) y
Ir I 2.7810(5) y
S C3 1.661(9) y
S C4 1.739(11) y
P1 C21 1.826(8) n
P1 C11 1.840(9) n
P1 C31 1.851(7) n
P2 C61 1.813(7) n
P2 C51 1.848(9) n
P2 C41 1.836(8) n
C1 C2 1.337(14) y
C1 H1A 0.9300 n
C2 C3 1.491(14) y
C2 H2A 0.9300 n
C4 C5 1.331(13) y
C4 H4A 0.9300 n
C5 H5A 0.9300 n
C11 C12 1.381(13) n
C11 C16 1.401(12) n
C12 C13 1.404(12) n
C12 H12A 0.9300 n
C13 C14 1.380(15) n
C13 H13A 0.9300 n
C14 C15 1.385(16) n
C14 H14A 0.9300 n
C15 C16 1.402(12) n
C15 H15A 0.9300 n
C16 H16A 0.9300 n
C21 C26 1.392(11) n
C21 C22 1.399(11) n
C22 C23 1.406(11) n
C22 H22A 0.9300 n
C23 C24 1.375(12) n
C23 H23A 0.9300 n
C24 C25 1.392(12) n
C24 H24A 0.9300 n
C25 C26 1.409(11) n
C25 H25A 0.9300 n
C26 H26A 0.9300 n
C31 C32 1.378(13) n
C31 C36 1.393(13) n
C32 C33 1.423(13) n
C32 H32A 0.9300 n
C33 C34 1.361(17) n
C33 H33A 0.9300 n
C34 C35 1.379(17) n
C34 H34A 0.9300 n
C35 C36 1.390(13) n
C35 H35A 0.9300 n
C36 H36A 0.9300 n
C41 C46 1.379(12) n
C41 C42 1.420(11) n
C42 C43 1.374(12) n
C42 H42A 0.9300 n
C43 C44 1.361(14) n
C43 H43A 0.9300 n
C44 C45 1.389(13) n
C44 H44A 0.9300 n
C45 C46 1.392(12) n
C45 H45A 0.9300 n
C46 H46A 0.9300 n
C51 C56 1.394(12) n
C51 C52 1.393(11) n
C52 C53 1.397(12) n
C52 H52A 0.9300 n
C53 C54 1.386(14) n
C53 H53A 0.9300 n
C54 C55 1.390(14) n
C54 H54A 0.9300 n
C55 C56 1.403(12) n
C55 H55A 0.9300 n
C56 H56A 0.9300 n
C61 C62 1.399(13) n
C61 C66 1.401(13) n
C62 C63 1.402(14) n
C62 H62A 0.9300 n
C63 C64 1.400(19) n
C63 H63A 0.9300 n
C64 C65 1.384(19) n
C64 H64A 0.9300 n
C65 C66 1.395(12) n
C65 H65A 0.9300 n
C66 H66A 0.9300 n
C70 Cl1 1.730(14) n
C70 Cl2 1.724(14) n
C70 H70A 0.9700 n
C70 H70B 0.9700 n
