#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/44/7014410.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_7014410
loop_
_publ_author_name
'Dastgir, Sarim'
'Coleman, Karl S.'
'Green, Malcolm L. H.'
_publ_section_title
;
 Heterogenised N-heterocyclic carbene complexes: synthesis,
 characterisation and application for hydroformylation and C-C bond
 formation reactions.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              661
_journal_page_last               672
_journal_paper_doi               10.1039/c0dt00760a
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source
;
synthesis as described
;
_chemical_formula_moiety         ' C21 H38 Cl1 Ir1 N2 O3 Si1 '
_chemical_formula_sum            'C21 H38 Cl Ir N2 O3 Si'
_chemical_formula_weight         622.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                97.7864(10)
_cell_angle_beta                 99.9008(11)
_cell_angle_gamma                100.0573(13)
_cell_formula_units_Z            2
_cell_length_a                   7.3574(2)
_cell_length_b                   9.8123(3)
_cell_length_c                   17.6344(5)
_cell_measurement_reflns_used    14106
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     1216.74(6)
_computing_cell_refinement
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Nonius KappaCCD
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14106
_diffrn_reflns_theta_full        27.465
_diffrn_reflns_theta_max         27.465
_diffrn_reflns_theta_min         5.152
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.669
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.30
_refine_diff_density_min         -1.33
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0899
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4674
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.015829
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.431 0.00511E 0.184
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0392
_refine_ls_wR_factor_gt          0.0341
_refine_ls_wR_factor_ref         0.0341
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                4674
_reflns_number_total             5525
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            C0DT00760A.TXT
_cod_data_source_block           arc856
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C21 H38 Cl1 Ir1 N2 O3 Si1 '
_cod_database_code               7014410
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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_occupancy
_atom_site_adp_type
Ir1 Ir 0.53509(3) 0.296987(18) 0.308514(11) 0.0227 1.0000 Uani
Cl1 Cl 0.6960(2) 0.26680(14) 0.20472(9) 0.0456 1.0000 Uani
C1 C 0.5169(6) 0.4950(5) 0.2869(3) 0.0209 1.0000 Uani
N1 N 0.3701(5) 0.5193(4) 0.2361(2) 0.0235 1.0000 Uani
C2 C 0.3896(7) 0.6598(5) 0.2308(3) 0.0299 1.0000 Uani
C3 C 0.5490(7) 0.7262(5) 0.2787(3) 0.0285 1.0000 Uani
N2 N 0.6300(5) 0.6251(4) 0.3142(2) 0.0231 1.0000 Uani
C4 C 0.2140(7) 0.4102(5) 0.1886(3) 0.0279 1.0000 Uani
C5 C 0.2252(7) 0.3842(5) 0.1030(3) 0.0301 1.0000 Uani
C6 C 0.0463(8) 0.2798(6) 0.0564(3) 0.0349 1.0000 Uani
Si1 Si 0.0215(2) 0.23857(15) -0.05049(8) 0.0307 1.0000 Uani
O1 O -0.1978(6) 0.1832(5) -0.0934(2) 0.0461 1.0000 Uani
C7 C -0.3263(11) 0.0847(9) -0.0653(5) 0.0694 1.0000 Uani
O2 O 0.1471(6) 0.1217(4) -0.0677(2) 0.0425 1.0000 Uani
C8 C 0.1466(13) 0.0577(8) -0.1449(4) 0.0609 1.0000 Uani
O3 O 0.0822(6) 0.3730(4) -0.0923(2) 0.0408 1.0000 Uani
C9 C 0.2744(9) 0.4370(7) -0.0899(4) 0.0469 1.0000 Uani
C10 C 0.8278(6) 0.6593(5) 0.3603(3) 0.0256 1.0000 Uani
C11 C 0.8494(8) 0.5758(6) 0.4268(3) 0.0394 1.0000 Uani
C12 C 0.8803(8) 0.8161(6) 0.3959(4) 0.0403 1.0000 Uani
C13 C 0.9572(8) 0.6259(7) 0.3047(4) 0.0439 1.0000 Uani
C14 C 0.4666(8) 0.3327(5) 0.4200(3) 0.0308 1.0000 Uani
C15 C 0.3002(7) 0.2877(5) 0.3622(3) 0.0265 1.0000 Uani
C16 C 0.1771(8) 0.1415(6) 0.3476(3) 0.0373 1.0000 Uani
C17 C 0.2838(8) 0.0257(6) 0.3323(4) 0.0454 1.0000 Uani
C18 C 0.4627(8) 0.0706(5) 0.3028(3) 0.0329 1.0000 Uani
C19 C 0.6338(7) 0.1241(5) 0.3531(4) 0.0362 1.0000 Uani
C20 C 0.6705(10) 0.1493(7) 0.4393(4) 0.0533 1.0000 Uani
C21 C 0.5457(9) 0.2379(7) 0.4746(4) 0.0480 1.0000 Uani
H1 H 0.493(8) 0.428(7) 0.438(3) 0.031(7) 1.0000 Uiso
H2 H 0.258(8) 0.362(6) 0.351(3) 0.031(7) 1.0000 Uiso
H3 H 0.482(8) 0.034(6) 0.249(4) 0.031(7) 1.0000 Uiso
H4 H 0.743(9) 0.117(6) 0.335(3) 0.031(7) 1.0000 Uiso
H21 H 0.3004 0.7035 0.1971 0.0381 1.0000 Uiso
H31 H 0.6021 0.8294 0.2879 0.0354 1.0000 Uiso
H41 H 0.0926 0.4402 0.1931 0.0327 1.0000 Uiso
H42 H 0.2165 0.3206 0.2094 0.0327 1.0000 Uiso
H51 H 0.2348 0.4749 0.0826 0.0364 1.0000 Uiso
H52 H 0.3388 0.3439 0.0970 0.0364 1.0000 Uiso
H61 H -0.0648 0.3197 0.0669 0.0407 1.0000 Uiso
H62 H 0.0434 0.1895 0.0770 0.0407 1.0000 Uiso
H71 H -0.4531 0.0656 -0.1006 0.0766 1.0000 Uiso
H72 H -0.3364 0.1246 -0.0113 0.0766 1.0000 Uiso
H73 H -0.2793 -0.0048 -0.0644 0.0766 1.0000 Uiso
H81 H 0.2324 -0.0109 -0.1431 0.0750 1.0000 Uiso
H82 H 0.1912 0.1315 -0.1752 0.0750 1.0000 Uiso
H83 H 0.0157 0.0074 -0.1707 0.0750 1.0000 Uiso
H91 H 0.2779 0.5174 -0.1194 0.0558 1.0000 Uiso
H92 H 0.3403 0.4723 -0.0344 0.0558 1.0000 Uiso
H93 H 0.3390 0.3661 -0.1143 0.0558 1.0000 Uiso
H111 H 0.9828 0.6010 0.4564 0.0441 1.0000 Uiso
H112 H 0.7634 0.5985 0.4627 0.0441 1.0000 Uiso
H113 H 0.8165 0.4731 0.4050 0.0441 1.0000 Uiso
H121 H 1.0124 0.8390 0.4267 0.0460 1.0000 Uiso
H122 H 0.7923 0.8382 0.4311 0.0460 1.0000 Uiso
H123 H 0.8703 0.8734 0.3531 0.0460 1.0000 Uiso
H131 H 1.0906 0.6479 0.3341 0.0538 1.0000 Uiso
H132 H 0.9447 0.6839 0.2624 0.0538 1.0000 Uiso
H133 H 0.9213 0.5240 0.2811 0.0538 1.0000 Uiso
H161 H 0.1211 0.1289 0.3946 0.0431 1.0000 Uiso
H162 H 0.0741 0.1337 0.3012 0.0431 1.0000 Uiso
H171 H 0.3179 -0.0102 0.3822 0.0537 1.0000 Uiso
H172 H 0.1990 -0.0516 0.2923 0.0537 1.0000 Uiso
H201 H 0.8048 0.1985 0.4590 0.0621 1.0000 Uiso
H202 H 0.6499 0.0563 0.4571 0.0621 1.0000 Uiso
H211 H 0.6216 0.2987 0.5238 0.0572 1.0000 Uiso
H212 H 0.4376 0.1735 0.4869 0.0572 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'Cl ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 International_Tables_Vol_IV_Table_2.2B
'Ir ' -1.4442 7.9887 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338
45.0011 11.4722 International_Tables_Vol_IV_Table_2.2B
'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'Si ' 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Ir1 . C1 . 89.32(12) yes
Cl1 . Ir1 . C14 . 164.20(15) yes
C1 . Ir1 . C14 . 94.11(18) yes
Cl1 . Ir1 . C15 . 156.40(14) yes
C1 . Ir1 . C15 . 90.91(18) yes
C14 . Ir1 . C15 . 39.1(2) yes
Cl1 . Ir1 . C18 . 90.67(15) yes
C1 . Ir1 . C18 . 160.23(19) yes
C14 . Ir1 . C18 . 91.3(2) yes
C15 . Ir1 . C18 . 81.3(2) yes
Cl1 . Ir1 . C19 . 90.10(17) yes
C1 . Ir1 . C19 . 162.56(19) yes
C14 . Ir1 . C19 . 82.0(2) yes
C15 . Ir1 . C19 . 96.5(2) yes
C18 . Ir1 . C19 . 37.2(2) yes
Ir1 . C1 . N1 . 122.1(3) yes
Ir1 . C1 . N2 . 133.6(3) yes
N1 . C1 . N2 . 104.4(4) yes
C1 . N1 . C2 . 111.6(4) yes
C1 . N1 . C4 . 125.0(4) yes
C2 . N1 . C4 . 123.3(4) yes
N1 . C2 . C3 . 107.1(4) yes
N1 . C2 . H21 . 126.465 no
C3 . C2 . H21 . 126.465 no
C2 . C3 . N2 . 107.6(4) yes
C2 . C3 . H31 . 126.208 no
N2 . C3 . H31 . 126.207 no
C1 . N2 . C3 . 109.4(4) yes
C1 . N2 . C10 . 127.8(4) yes
C3 . N2 . C10 . 121.6(4) yes
N1 . C4 . C5 . 113.1(4) yes
N1 . C4 . H41 . 108.570 no
C5 . C4 . H41 . 108.570 no
N1 . C4 . H42 . 108.570 no
C5 . C4 . H42 . 108.570 no
H41 . C4 . H42 . 109.467 no
C4 . C5 . C6 . 109.5(4) yes
C4 . C5 . H51 . 109.469 no
C6 . C5 . H51 . 109.469 no
C4 . C5 . H52 . 109.469 no
C6 . C5 . H52 . 109.469 no
H51 . C5 . H52 . 109.467 no
C5 . C6 . Si1 . 117.6(4) yes
C5 . C6 . H61 . 107.410 no
Si1 . C6 . H61 . 107.410 no
C5 . C6 . H62 . 107.410 no
Si1 . C6 . H62 . 107.410 no
H61 . C6 . H62 . 109.467 no
C6 . Si1 . O1 . 111.2(2) yes
C6 . Si1 . O2 . 107.0(2) yes
O1 . Si1 . O2 . 111.8(2) yes
C6 . Si1 . O3 . 114.9(2) yes
O1 . Si1 . O3 . 101.6(2) yes
O2 . Si1 . O3 . 110.4(2) yes
Si1 . O1 . C7 . 123.0(4) yes
O1 . C7 . H71 . 109.467 no
O1 . C7 . H72 . 109.467 no
H71 . C7 . H72 . 109.476 no
O1 . C7 . H73 . 109.466 no
H71 . C7 . H73 . 109.476 no
H72 . C7 . H73 . 109.476 no
Si1 . O2 . C8 . 121.6(4) yes
O2 . C8 . H81 . 109.466 no
O2 . C8 . H82 . 109.467 no
H81 . C8 . H82 . 109.476 no
O2 . C8 . H83 . 109.467 no
H81 . C8 . H83 . 109.475 no
H82 . C8 . H83 . 109.476 no
Si1 . O3 . C9 . 123.4(4) yes
O3 . C9 . H91 . 109.467 no
O3 . C9 . H92 . 109.467 no
H91 . C9 . H92 . 109.476 no
O3 . C9 . H93 . 109.467 no
H91 . C9 . H93 . 109.476 no
H92 . C9 . H93 . 109.476 no
N2 . C10 . C11 . 111.4(4) yes
N2 . C10 . C12 . 109.5(4) yes
C11 . C10 . C12 . 108.0(4) yes
N2 . C10 . C13 . 107.9(4) yes
C11 . C10 . C13 . 110.4(5) yes
C12 . C10 . C13 . 109.8(4) yes
C10 . C11 . H111 . 109.466 no
C10 . C11 . H112 . 109.467 no
H111 . C11 . H112 . 109.476 no
C10 . C11 . H113 . 109.467 no
H111 . C11 . H113 . 109.476 no
H112 . C11 . H113 . 109.476 no
C10 . C12 . H121 . 109.467 no
C10 . C12 . H122 . 109.467 no
H121 . C12 . H122 . 109.476 no
C10 . C12 . H123 . 109.467 no
H121 . C12 . H123 . 109.476 no
H122 . C12 . H123 . 109.476 no
C10 . C13 . H131 . 109.467 no
C10 . C13 . H132 . 109.467 no
H131 . C13 . H132 . 109.476 no
C10 . C13 . H133 . 109.467 no
H131 . C13 . H133 . 109.476 no
H132 . C13 . H133 . 109.476 no
Ir1 . C14 . C15 . 70.1(3) yes
Ir1 . C14 . C21 . 112.5(4) yes
C15 . C14 . C21 . 123.6(5) yes
Ir1 . C14 . H1 . 109(4) no
C15 . C14 . H1 . 113(4) no
C21 . C14 . H1 . 118(4) no
Ir1 . C15 . C14 . 70.8(3) yes
Ir1 . C15 . C16 . 113.2(3) yes
C14 . C15 . C16 . 124.0(5) yes
Ir1 . C15 . H2 . 103(4) no
C14 . C15 . H2 . 108(4) no
C16 . C15 . H2 . 123(4) no
C15 . C16 . C17 . 113.3(4) yes
C15 . C16 . H161 . 108.513 no
C17 . C16 . H161 . 108.513 no
C15 . C16 . H162 . 108.513 no
C17 . C16 . H162 . 108.513 no
H161 . C16 . H162 . 109.467 no
C16 . C17 . C18 . 114.3(4) yes
C16 . C17 . H171 . 108.261 no
C18 . C17 . H171 . 108.261 no
C16 . C17 . H172 . 108.261 no
C18 . C17 . H172 . 108.261 no
H171 . C17 . H172 . 109.467 no
Ir1 . C18 . C17 . 112.3(4) yes
Ir1 . C18 . C19 . 70.4(3) yes
C17 . C18 . C19 . 122.0(5) yes
Ir1 . C18 . H3 . 102(3) no
C17 . C18 . H3 . 124(3) no
C19 . C18 . H3 . 111(3) no
Ir1 . C19 . C18 . 72.4(3) yes
Ir1 . C19 . C20 . 110.6(4) yes
C18 . C19 . C20 . 127.1(6) yes
Ir1 . C19 . H4 . 106(4) no
C18 . C19 . H4 . 118(4) no
C20 . C19 . H4 . 111(4) no
C19 . C20 . C21 . 114.3(5) yes
C19 . C20 . H201 . 108.264 no
C21 . C20 . H201 . 108.264 no
C19 . C20 . H202 . 108.264 no
C21 . C20 . H202 . 108.264 no
H201 . C20 . H202 . 109.467 no
C14 . C21 . C20 . 113.4(5) yes
C14 . C21 . H211 . 108.485 no
C20 . C21 . H211 . 108.485 no
C14 . C21 . H212 . 108.485 no
C20 . C21 . H212 . 108.485 no
H211 . C21 . H212 . 109.467 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 . Cl1 . 2.3582(13) yes
Ir1 . C1 . 2.052(4) yes
Ir1 . C14 . 2.112(5) yes
Ir1 . C15 . 2.103(5) yes
Ir1 . C18 . 2.176(5) yes
Ir1 . C19 . 2.150(5) yes
C1 . N1 . 1.357(6) yes
C1 . N2 . 1.371(6) yes
N1 . C2 . 1.379(6) yes
N1 . C4 . 1.471(6) yes
C2 . C3 . 1.326(7) yes
C2 . H21 . 1.000 no
C3 . N2 . 1.406(6) yes
C3 . H31 . 1.000 no
N2 . C10 . 1.497(6) yes
C4 . C5 . 1.516(7) yes
C4 . H41 . 1.000 no
C4 . H42 . 1.000 no
C5 . C6 . 1.544(7) yes
C5 . H51 . 1.000 no
C5 . H52 . 1.000 no
C6 . Si1 . 1.844(5) yes
C6 . H61 . 1.000 no
C6 . H62 . 1.000 no
Si1 . O1 . 1.623(4) yes
Si1 . O2 . 1.623(4) yes
Si1 . O3 . 1.629(4) yes
O1 . C7 . 1.430(8) yes
C7 . H71 . 1.000 no
C7 . H72 . 1.000 no
C7 . H73 . 1.000 no
O2 . C8 . 1.419(8) yes
C8 . H81 . 1.000 no
C8 . H82 . 1.000 no
C8 . H83 . 1.000 no
O3 . C9 . 1.435(7) yes
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
C10 . C11 . 1.521(7) yes
C10 . C12 . 1.536(7) yes
C10 . C13 . 1.523(7) yes
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C11 . H113 . 1.000 no
C12 . H121 . 1.000 no
C12 . H122 . 1.000 no
C12 . H123 . 1.000 no
C13 . H131 . 1.000 no
C13 . H132 . 1.000 no
C13 . H133 . 1.000 no
C14 . C15 . 1.412(7) yes
C14 . C21 . 1.539(8) yes
C14 . H1 . 0.92(6) no
C15 . C16 . 1.519(7) yes
C15 . H2 . 0.88(6) no
C16 . C17 . 1.511(8) yes
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
C17 . C18 . 1.514(8) yes
C17 . H171 . 1.000 no
C17 . H172 . 1.000 no
C18 . C19 . 1.380(8) yes
C18 . H3 . 1.01(6) no
C19 . C20 . 1.476(9) yes
C19 . H4 . 0.93(6) no
C20 . C21 . 1.521(10) yes
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
