#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:06:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178617 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/28/4072823.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_4072823
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         'C37 H30 I Ir O2 P2 S, C H2 CL2'
_chemical_formula_sum            'C38 H32 Cl2 I Ir O2 P2 S'
_chemical_formula_weight         1004.64
_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                 92.459(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6388(2)
_cell_length_b                   22.4279(5)
_cell_length_c                   14.9570(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.12
_cell_volume                     3565.54(13)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21250
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.943
_exptl_absorpt_correction_T_max  0.771858
_exptl_absorpt_correction_T_min  0.517147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1997'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.036
_refine_diff_density_min         -3.196
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       0.00010(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0451
_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)+(0.0572P)²+43.0691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                6231
_reflns_number_total             7286
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om061066rsi20070208_115402.cif
_cod_data_source_block           lu509
_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 (7
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 (78
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 (5
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 (141 time).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4072823
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
Ir Ir 0.30768(2) 0.155104(11) 0.741472(18) 0.01601(10) Uani 1 1 d .
I I 0.55880(5) 0.14674(2) 0.73420(4) 0.03029(15) Uani 1 1 d .
S S 0.2373(2) 0.13890(8) 0.94900(17) 0.0357(5) Uani 1 1 d .
P1 P 0.30442(17) 0.26063(7) 0.75670(12) 0.0168(4) Uani 1 1 d .
P2 P 0.27885(16) 0.05086(7) 0.72508(12) 0.0156(3) Uani 1 1 d .
O1 O 0.2748(5) 0.1659(2) 0.6064(4) 0.0266(12) Uani 1 1 d .
O2 O 0.1582(5) 0.1667(2) 0.6537(4) 0.0282(12) Uani 1 1 d .
C1 C 0.2749(9) 0.1462(4) 0.8600(6) 0.0342(19) Uiso 1 1 d .
C11 C 0.1763(7) 0.2835(3) 0.8270(5) 0.0188(14) Uani 1 1 d .
C12 C 0.0569(7) 0.2568(3) 0.8135(5) 0.0221(15) Uani 1 1 d .
H12A H 0.0442 0.2283 0.7689 0.027 Uiso 1 1 calc R
C13 C -0.0407(7) 0.2727(4) 0.8656(5) 0.0262(16) Uani 1 1 d .
H13 H -0.1194 0.2553 0.8555 0.031 Uiso 1 1 calc R
C14 C -0.0229(7) 0.3147(4) 0.9335(6) 0.0295(17) Uani 1 1 d .
H14A H -0.0889 0.3251 0.9693 0.035 Uiso 1 1 calc R
C15 C 0.0951(8) 0.3408(3) 0.9473(5) 0.0280(17) Uani 1 1 d .
H15A H 0.1081 0.3684 0.9932 0.034 Uiso 1 1 calc R
C16 C 0.1932(7) 0.3265(3) 0.8935(5) 0.0224(15) Uani 1 1 d .
H16A H 0.2705 0.3456 0.9017 0.027 Uiso 1 1 calc R
C21 C 0.4413(6) 0.2958(3) 0.8106(5) 0.0170(13) Uani 1 1 d .
C22 C 0.4814(7) 0.3525(3) 0.7848(5) 0.0232(15) Uani 1 1 d .
H22A H 0.4440 0.3711 0.7349 0.028 Uiso 1 1 calc R
C23 C 0.5781(7) 0.3807(3) 0.8346(6) 0.0273(17) Uani 1 1 d .
H23A H 0.6059 0.4181 0.8171 0.033 Uiso 1 1 calc R
C24 C 0.6329(8) 0.3538(3) 0.9095(6) 0.0276(17) Uani 1 1 d .
H24A H 0.6961 0.3733 0.9429 0.033 Uiso 1 1 calc R
C25 C 0.5934(7) 0.2976(3) 0.9350(5) 0.0259(16) Uani 1 1 d .
H25A H 0.6300 0.2795 0.9856 0.031 Uiso 1 1 calc R
C26 C 0.4999(7) 0.2682(3) 0.8853(5) 0.0222(15) Uani 1 1 d .
H26A H 0.4759 0.2300 0.9016 0.027 Uiso 1 1 calc R
C31 C 0.2774(7) 0.2990(3) 0.6511(4) 0.0169(13) Uani 1 1 d .
C32 C 0.3734(7) 0.3005(3) 0.5902(5) 0.0229(15) Uani 1 1 d .
H32A H 0.4492 0.2811 0.6039 0.027 Uiso 1 1 calc R
C33 C 0.3565(8) 0.3306(3) 0.5097(5) 0.0276(17) Uani 1 1 d .
H33A H 0.4223 0.3329 0.4709 0.033 Uiso 1 1 calc R
C34 C 0.2426(8) 0.3574(3) 0.4866(5) 0.0254(17) Uani 1 1 d .
H34A H 0.2314 0.3769 0.4320 0.030 Uiso 1 1 calc R
C35 C 0.1448(8) 0.3551(3) 0.5454(5) 0.0271(17) Uani 1 1 d .
H35A H 0.0677 0.3726 0.5298 0.033 Uiso 1 1 calc R
C36 C 0.1628(7) 0.3265(3) 0.6273(5) 0.0244(15) Uani 1 1 d .
H36A H 0.0978 0.3257 0.6669 0.029 Uiso 1 1 calc R
C41 C 0.1377(7) 0.0286(3) 0.7806(5) 0.0200(14) Uani 1 1 d .
C42 C 0.0259(7) 0.0608(3) 0.7602(5) 0.0232(15) Uani 1 1 d .
H42A H 0.0248 0.0904 0.7167 0.028 Uiso 1 1 calc R
C43 C -0.0809(7) 0.0483(4) 0.8046(6) 0.0304(18) Uani 1 1 d .
H43A H -0.1549 0.0690 0.7904 0.036 Uiso 1 1 calc R
C44 C -0.0794(8) 0.0047(4) 0.8710(6) 0.0309(18) Uani 1 1 d .
H44A H -0.1514 -0.0025 0.9025 0.037 Uiso 1 1 calc R
C45 C 0.0283(8) -0.0279(3) 0.8902(5) 0.0284(17) Uani 1 1 d .
H45A H 0.0275 -0.0579 0.9331 0.034 Uiso 1 1 calc R
C46 C 0.1382(7) -0.0163(3) 0.8459(5) 0.0234(15) Uani 1 1 d .
H46A H 0.2109 -0.0380 0.8595 0.028 Uiso 1 1 calc R
C51 C 0.2586(6) 0.0246(3) 0.6104(5) 0.0183(14) Uani 1 1 d .
C52 C 0.1595(7) -0.0122(3) 0.5833(5) 0.0240(15) Uani 1 1 d .
H52A H 0.0983 -0.0221 0.6234 0.029 Uiso 1 1 calc R
C53 C 0.1514(8) -0.0348(4) 0.4956(5) 0.0303(18) Uani 1 1 d .
H53A H 0.0859 -0.0601 0.4775 0.036 Uiso 1 1 calc R
C54 C 0.2422(8) -0.0187(4) 0.4363(5) 0.0309(18) Uani 1 1 d .
H54A H 0.2371 -0.0331 0.3780 0.037 Uiso 1 1 calc R
C55 C 0.3402(8) 0.0184(4) 0.4633(5) 0.0280(17) Uani 1 1 d .
H55A H 0.4006 0.0286 0.4228 0.034 Uiso 1 1 calc R
C56 C 0.3499(7) 0.0407(3) 0.5494(5) 0.0208(14) Uani 1 1 d .
H56A H 0.4158 0.0659 0.5669 0.025 Uiso 1 1 calc R
C61 C 0.4057(6) 0.0044(3) 0.7733(5) 0.0163(13) Uani 1 1 d .
C62 C 0.4643(7) 0.0198(3) 0.8548(5) 0.0217(15) Uani 1 1 d .
H62A H 0.4362 0.0527 0.8860 0.026 Uiso 1 1 calc R
C63 C 0.5645(7) -0.0135(3) 0.8902(5) 0.0242(15) Uani 1 1 d .
H63A H 0.6033 -0.0030 0.9448 0.029 Uiso 1 1 calc R
C64 C 0.6070(7) -0.0630(3) 0.8432(5) 0.0233(15) Uani 1 1 d .
H64A H 0.6746 -0.0853 0.8664 0.028 Uiso 1 1 calc R
C65 C 0.5492(7) -0.0786(3) 0.7634(5) 0.0229(15) Uani 1 1 d .
H65A H 0.5782 -0.1114 0.7324 0.027 Uiso 1 1 calc R
C66 C 0.4470(6) -0.0460(3) 0.7277(5) 0.0176(13) Uani 1 1 d .
H66A H 0.4068 -0.0577 0.6741 0.021 Uiso 1 1 calc R
Cl1 Cl -0.2546(2) 0.29211(10) 0.67159(15) 0.0430(5) Uani 1 1 d .
Cl2 Cl -0.1355(3) 0.17856(18) 0.6265(2) 0.0738(10) Uani 1 1 d .
C2A C -0.2456(17) 0.2386(8) 0.5928(12) 0.036(4) Uiso 0.50 1 d P
C2B C -0.148(2) 0.2446(9) 0.5961(14) 0.045(5) 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'
S S 0.1246 0.1234 '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'
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'
O O 0.0106 0.0060 '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
C1 Ir O2 117.5(3) y
C1 Ir O1 159.2(3) n
O2 Ir O1 41.7(2) y
C1 Ir P2 87.9(3) n
O2 Ir P2 88.00(16) n
O1 Ir P2 89.94(16) n
C1 Ir P1 90.7(3) n
O2 Ir P1 85.44(16) n
O1 Ir P1 88.51(15) n
P2 Ir P1 171.73(6) y
C1 Ir I 105.2(3) y
O2 Ir I 137.24(16) n
O1 Ir I 95.54(16) y
P2 Ir I 92.95(4) n
P1 Ir I 95.28(5) n
C31 P1 C21 106.0(3) n
C31 P1 C11 105.9(3) n
C21 P1 C11 103.1(3) n
C31 P1 Ir 113.0(2) n
C21 P1 Ir 117.4(2) n
C11 P1 Ir 110.4(2) n
C41 P2 C51 106.0(3) n
C41 P2 C61 105.9(3) n
C51 P2 C61 104.1(3) n
C41 P2 Ir 109.2(2) n
C51 P2 Ir 115.3(2) n
C61 P2 Ir 115.6(2) n
O2 O1 Ir 68.6(3) n
O1 O2 Ir 69.7(3) n
S C1 Ir 174.6(7) n
C16 C11 C12 119.0(7) n
C16 C11 P1 121.9(6) n
C12 C11 P1 119.2(5) n
C13 C12 C11 120.5(7) n
C13 C12 H12A 119.8 n
C11 C12 H12A 119.8 n
C12 C13 C14 120.5(7) n
C12 C13 H13 119.7 n
C14 C13 H13 119.7 n
C15 C14 C13 119.1(7) n
C15 C14 H14A 120.5 n
C13 C14 H14A 120.5 n
C16 C15 C14 120.9(7) n
C16 C15 H15A 119.5 n
C14 C15 H15A 119.5 n
C15 C16 C11 120.0(7) n
C15 C16 H16A 120.0 n
C11 C16 H16A 120.0 n
C26 C21 C22 119.4(6) n
C26 C21 P1 119.0(5) n
C22 C21 P1 121.3(5) n
C23 C22 C21 119.4(7) n
C23 C22 H22A 120.3 n
C21 C22 H22A 120.3 n
C24 C23 C22 120.7(7) n
C24 C23 H23A 119.6 n
C22 C23 H23A 119.6 n
C23 C24 C25 119.9(7) n
C23 C24 H24A 120.1 n
C25 C24 H24A 120.1 n
C26 C25 C24 120.3(7) n
C26 C25 H25A 119.8 n
C24 C25 H25A 119.8 n
C25 C26 C21 120.3(7) n
C25 C26 H26A 119.9 n
C21 C26 H26A 119.9 n
C32 C31 C36 118.5(6) n
C32 C31 P1 119.1(5) n
C36 C31 P1 122.4(5) n
C33 C32 C31 120.4(7) n
C33 C32 H32A 119.8 n
C31 C32 H32A 119.8 n
C34 C33 C32 120.5(7) n
C34 C33 H33A 119.7 n
C32 C33 H33A 119.7 n
C33 C34 C35 119.8(7) n
C33 C34 H34A 120.1 n
C35 C34 H34A 120.1 n
C36 C35 C34 119.7(7) n
C36 C35 H35A 120.1 n
C34 C35 H35A 120.1 n
C35 C36 C31 120.9(7) n
C35 C36 H36A 119.5 n
C31 C36 H36A 119.5 n
C46 C41 C42 119.6(7) n
C46 C41 P2 122.5(6) n
C42 C41 P2 117.8(6) n
C43 C42 C41 120.0(7) n
C43 C42 H42A 120.0 n
C41 C42 H42A 120.0 n
C42 C43 C44 120.3(7) n
C42 C43 H43A 119.8 n
C44 C43 H43A 119.8 n
C45 C44 C43 120.3(7) n
C45 C44 H44A 119.9 n
C43 C44 H44A 119.9 n
C44 C45 C46 120.7(8) n
C44 C45 H45A 119.7 n
C46 C45 H45A 119.7 n
C45 C46 C41 119.1(7) n
C45 C46 H46A 120.4 n
C41 C46 H46A 120.4 n
C52 C51 C56 120.0(7) n
C52 C51 P2 121.8(6) n
C56 C51 P2 118.1(5) n
C51 C52 C53 120.2(7) n
C51 C52 H52A 119.9 n
C53 C52 H52A 119.9 n
C54 C53 C52 119.1(8) n
C54 C53 H53A 120.4 n
C52 C53 H53A 120.4 n
C55 C54 C53 120.5(7) n
C55 C54 H54A 119.7 n
C53 C54 H54A 119.7 n
C54 C55 C56 121.0(7) n
C54 C55 H55A 119.5 n
C56 C55 H55A 119.5 n
C55 C56 C51 119.1(7) n
C55 C56 H56A 120.5 n
C51 C56 H56A 120.5 n
C62 C61 C66 119.3(6) n
C62 C61 P2 120.0(5) n
C66 C61 P2 120.7(5) n
C63 C62 C61 120.6(7) n
C63 C62 H62A 119.7 n
C61 C62 H62A 119.7 n
C62 C63 C64 119.7(7) n
C62 C63 H63A 120.1 n
C64 C63 H63A 120.1 n
C65 C64 C63 119.9(7) n
C65 C64 H64A 120.0 n
C63 C64 H64A 120.0 n
C64 C65 C66 121.0(7) n
C64 C65 H65A 119.5 n
C66 C65 H65A 119.5 n
C65 C66 C61 119.5(6) n
C65 C66 H66A 120.3 n
C61 C66 H66A 120.3 n
C2A Cl1 C2B 32.3(8) n
C2B Cl2 C2A 34.4(9) n
C2B C2A Cl1 87.8(17) n
C2B C2A Cl2 57.5(15) n
Cl1 C2A Cl2 112.6(10) n
C2A C2B Cl2 88.1(17) n
C2A C2B Cl1 59.9(14) n
Cl2 C2B Cl1 113.5(12) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ir C1 1.833(9) y
Ir O2 2.035(5) y
Ir O1 2.049(5) y
Ir P2 2.3695(17) y
Ir P1 2.3782(17) y
Ir I 2.6850(6) y
S C1 1.415(10) n
P1 C31 1.811(7) n
P1 C21 1.814(7) n
P1 C11 1.830(7) n
P2 C41 1.817(8) n
P2 C51 1.818(7) n
P2 C61 1.829(7) n
O1 O2 1.454(8) y
C11 C16 1.391(10) n
C11 C12 1.411(10) n
C12 C13 1.373(11) n
C12 H12A 0.9300 n
C13 C14 1.391(12) n
C13 H13 0.9300 n
C14 C15 1.393(12) n
C14 H14A 0.9300 n
C15 C16 1.383(11) n
C15 H15A 0.9300 n
C16 H16A 0.9300 n
C21 C26 1.400(10) n
C21 C22 1.401(10) n
C22 C23 1.397(11) n
C22 H22A 0.9300 n
C23 C24 1.379(11) n
C23 H23A 0.9300 n
C24 C25 1.389(11) n
C24 H24A 0.9300 n
C25 C26 1.382(10) n
C25 H25A 0.9300 n
C26 H26A 0.9300 n
C31 C32 1.397(10) n
C31 C36 1.399(10) n
C32 C33 1.387(11) n
C32 H32A 0.9300 n
C33 C34 1.383(12) n
C33 H33A 0.9300 n
C34 C35 1.391(12) n
C34 H34A 0.9300 n
C35 C36 1.389(11) n
C35 H35A 0.9300 n
C36 H36A 0.9300 n
C41 C46 1.403(10) n
C41 C42 1.413(10) n
C42 C43 1.369(11) n
C42 H42A 0.9300 n
C43 C44 1.393(12) n
C43 H43A 0.9300 n
C44 C45 1.378(12) n
C44 H44A 0.9300 n
C45 C46 1.392(11) n
C45 H45A 0.9300 n
C46 H46A 0.9300 n
C51 C52 1.386(10) n
C51 C56 1.408(10) n
C52 C53 1.406(10) n
C52 H52A 0.9300 n
C53 C54 1.387(12) n
C53 H53A 0.9300 n
C54 C55 1.381(12) n
C54 H54A 0.9300 n
C55 C56 1.382(10) n
C55 H55A 0.9300 n
C56 H56A 0.9300 n
C61 C62 1.389(10) n
C61 C66 1.399(9) n
C62 C63 1.388(10) n
C62 H62A 0.9300 n
C63 C64 1.399(10) n
C63 H63A 0.9300 n
C64 C65 1.365(11) n
C64 H64A 0.9300 n
C65 C66 1.397(10) n
C65 H65A 0.9300 n
C66 H66A 0.9300 n
Cl1 C2A 1.687(18) n
Cl1 C2B 1.95(2) n
Cl2 C2B 1.55(2) n
Cl2 C2A 1.842(18) n
C2A C2B 1.04(3) n
