#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/47/4074709.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_4074709
loop_
_publ_author_name
'Yang, Xiao-Juan'
'Wang, Yuzhong'
'Quillian, Brandon'
'Wei, Pingrong'
'Chen, Zhongfang'
'Schleyer, Paul v. R.'
'Robinson, Gregory H.'
_publ_section_title
;
 Syntheses, Structures, and Bonding of Cp2M(ER)2Compounds (Cp = C5H5; M =
 Ti, Zr; E = Ga, In; R = C6H3-2,6-(2,4,6-i-Pr3C6H2)2)
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              925
_journal_paper_doi               10.1021/om050825n
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C41 H54 In Zr0.5'
_chemical_formula_weight         707.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.6959(15)
_cell_length_b                   17.7203(17)
_cell_length_c                   29.497(3)
_cell_measurement_temperature    173(2)
_cell_volume                     8204.2(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            39326
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.8696
_exptl_absorpt_correction_T_min  0.8133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         7074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          5.440
_refine_ls_shift/su_mean         0.111
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0539P)²+14.4540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                4434
_reflns_number_total             7074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050825nsi20050923_014911.cif
_cod_data_source_block           UGA397
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        8204.3(13)
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C41 H54 In Zr0.50'
_cod_database_code               4074709
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, 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
In1 In -0.00197(2) 0.127009(17) 0.319976(10) 0.04653(13) Uani 1 1 d .
Zr1 Zr 0.0000 0.23306(3) 0.2500 0.04388(16) Uani 1 2 d S
C1 C -0.0145(3) 0.0562(3) 0.38103(14) 0.0457(11) Uani 1 1 d .
C2 C 0.0542(3) 0.0119(3) 0.39574(15) 0.0469(11) Uani 1 1 d .
C3 C 0.0452(3) -0.0374(3) 0.43140(16) 0.0559(12) Uani 1 1 d .
H3A H 0.0921 -0.0675 0.4406 0.067 Uiso 1 1 calc R
C4 C -0.0319(3) -0.0433(3) 0.45395(18) 0.0590(13) Uani 1 1 d .
H4A H -0.0386 -0.0791 0.4777 0.071 Uiso 1 1 calc R
C5 C -0.0991(3) 0.0028(3) 0.44193(16) 0.0545(12) Uani 1 1 d .
H5A H -0.1510 0.0004 0.4585 0.065 Uiso 1 1 calc R
C6 C -0.0917(3) 0.0531(3) 0.40552(15) 0.0477(11) Uani 1 1 d .
C7 C 0.1393(3) 0.0224(3) 0.37352(15) 0.0491(11) Uani 1 1 d .
C8 C 0.1678(3) -0.0280(3) 0.33963(16) 0.0551(12) Uani 1 1 d .
C9 C 0.2466(3) -0.0161(4) 0.31886(18) 0.0669(15) Uani 1 1 d .
H9A H 0.2656 -0.0504 0.2963 0.080 Uiso 1 1 calc R
C10 C 0.2979(3) 0.0450(4) 0.3306(2) 0.0726(16) Uani 1 1 d .
C11 C 0.2700(4) 0.0927(4) 0.3643(2) 0.0724(16) Uani 1 1 d .
H11A H 0.3052 0.1339 0.3730 0.087 Uiso 1 1 calc R
C12 C 0.1919(3) 0.0830(3) 0.38640(17) 0.0590(13) Uani 1 1 d .
C13 C 0.1151(4) -0.0971(3) 0.3270(2) 0.0694(15) Uani 1 1 d .
H13A H 0.0551 -0.0884 0.3372 0.083 Uiso 1 1 calc R
C14 C 0.1500(5) -0.1656(4) 0.3524(3) 0.096(2) Uani 1 1 d .
H14A H 0.1496 -0.1555 0.3851 0.144 Uiso 1 1 calc R
H14B H 0.2085 -0.1756 0.3425 0.144 Uiso 1 1 calc R
H14C H 0.1143 -0.2097 0.3460 0.144 Uiso 1 1 calc R
C15 C 0.1139(5) -0.1128(4) 0.2764(2) 0.097(2) Uani 1 1 d .
H15A H 0.0912 -0.0687 0.2603 0.145 Uiso 1 1 calc R
H15B H 0.0778 -0.1567 0.2703 0.145 Uiso 1 1 calc R
H15C H 0.1720 -0.1230 0.2659 0.145 Uiso 1 1 calc R
C16 C 0.3838(4) 0.0561(5) 0.3072(3) 0.098(2) Uani 1 1 d .
H16A H 0.3815 0.0218 0.2803 0.117 Uiso 1 1 calc R
C17 C 0.3892(6) 0.1345(5) 0.2870(4) 0.151(4) Uani 1 1 d .
H17A H 0.4443 0.1408 0.2719 0.227 Uiso 1 1 calc R
H17B H 0.3835 0.1721 0.3112 0.227 Uiso 1 1 calc R
H17C H 0.3432 0.1412 0.2649 0.227 Uiso 1 1 calc R
C18 C 0.4546(5) 0.0285(8) 0.3334(4) 0.178(5) Uani 1 1 d .
H18A H 0.4425 -0.0230 0.3437 0.268 Uiso 1 1 calc R
H18B H 0.4634 0.0613 0.3597 0.268 Uiso 1 1 calc R
H18C H 0.5060 0.0284 0.3146 0.268 Uiso 1 1 calc R
C19 C 0.1668(4) 0.1347(4) 0.42598(19) 0.0717(16) Uani 1 1 d .
H19A H 0.1057 0.1245 0.4333 0.086 Uiso 1 1 calc R
C20 C 0.2193(5) 0.1135(4) 0.4675(2) 0.096(2) Uani 1 1 d .
H20A H 0.2030 0.1458 0.4930 0.144 Uiso 1 1 calc R
H20B H 0.2799 0.1204 0.4608 0.144 Uiso 1 1 calc R
H20C H 0.2085 0.0606 0.4753 0.144 Uiso 1 1 calc R
C21 C 0.1747(6) 0.2174(4) 0.4150(3) 0.109(3) Uani 1 1 d .
H21A H 0.1394 0.2293 0.3886 0.164 Uiso 1 1 calc R
H21B H 0.2343 0.2295 0.4083 0.164 Uiso 1 1 calc R
H21C H 0.1555 0.2474 0.4410 0.164 Uiso 1 1 calc R
C22 C -0.1635(3) 0.1057(3) 0.39513(15) 0.0499(11) Uani 1 1 d .
C23 C -0.2342(3) 0.0807(3) 0.37048(16) 0.0562(12) Uani 1 1 d .
C24 C -0.3014(3) 0.1314(4) 0.36335(19) 0.0673(15) Uani 1 1 d .
H24A H -0.3488 0.1149 0.3460 0.081 Uiso 1 1 calc R
C25 C -0.3023(3) 0.2031(4) 0.38004(19) 0.0704(16) Uani 1 1 d .
C26 C -0.2317(4) 0.2278(3) 0.40404(18) 0.0680(15) Uani 1 1 d .
H26A H -0.2307 0.2782 0.4151 0.082 Uiso 1 1 calc R
C27 C -0.1615(3) 0.1806(3) 0.41256(16) 0.0581(13) Uani 1 1 d .
C28 C -0.2398(3) 0.0005(3) 0.35264(18) 0.0647(14) Uani 1 1 d .
H28A H -0.1825 -0.0231 0.3564 0.078 Uiso 1 1 calc R
C29 C -0.2624(5) -0.0025(4) 0.3025(2) 0.0904(19) Uani 1 1 d .
H29A H -0.2207 0.0268 0.2851 0.136 Uiso 1 1 calc R
H29B H -0.3194 0.0187 0.2979 0.136 Uiso 1 1 calc R
H29C H -0.2617 -0.0551 0.2922 0.136 Uiso 1 1 calc R
C30 C -0.3036(4) -0.0461(4) 0.3804(2) 0.091(2) Uani 1 1 d .
H30A H -0.2877 -0.0445 0.4125 0.136 Uiso 1 1 calc R
H30B H -0.3029 -0.0986 0.3699 0.136 Uiso 1 1 calc R
H30C H -0.3609 -0.0252 0.3767 0.136 Uiso 1 1 calc R
C31 C -0.3774(4) 0.2567(5) 0.3726(3) 0.107(3) Uani 1 1 d .
H31A H -0.3453 0.3006 0.3854 0.128 Uiso 1 1 calc R
C32 C -0.4357(8) 0.2580(9) 0.4073(3) 0.225(8) Uani 1 1 d .
H32A H -0.4820 0.2929 0.3997 0.338 Uiso 1 1 calc R
H32B H -0.4076 0.2749 0.4353 0.338 Uiso 1 1 calc R
H32C H -0.4589 0.2072 0.4118 0.338 Uiso 1 1 calc R
C33 C -0.3803(6) 0.2895(6) 0.3291(3) 0.140(4) Uani 1 1 d .
H33A H -0.4305 0.3223 0.3268 0.209 Uiso 1 1 calc R
H33B H -0.3839 0.2497 0.3062 0.209 Uiso 1 1 calc R
H33C H -0.3287 0.3195 0.3241 0.209 Uiso 1 1 calc R
C34 C -0.0892(4) 0.2082(3) 0.44192(19) 0.0700(15) Uani 1 1 d .
H34A H -0.0409 0.1721 0.4378 0.084 Uiso 1 1 calc R
C35 C -0.0564(5) 0.2869(4) 0.4288(2) 0.095(2) Uani 1 1 d .
H35A H -0.0396 0.2870 0.3968 0.143 Uiso 1 1 calc R
H35B H -0.0070 0.2998 0.4477 0.143 Uiso 1 1 calc R
H35C H -0.1016 0.3242 0.4336 0.143 Uiso 1 1 calc R
C36 C -0.1158(5) 0.2042(5) 0.4916(2) 0.100(2) Uani 1 1 d .
H36A H -0.1363 0.1533 0.4986 0.150 Uiso 1 1 calc R
H36B H -0.1615 0.2407 0.4973 0.150 Uiso 1 1 calc R
H36C H -0.0668 0.2161 0.5109 0.150 Uiso 1 1 calc R
C37 C -0.1005(5) 0.3364(4) 0.2567(4) 0.112(3) Uani 1 1 d .
H37A H -0.0852 0.3906 0.2616 0.134 Uiso 1 1 calc R
C38 C -0.1195(4) 0.3040(5) 0.2160(2) 0.087(2) Uani 1 1 d .
H38A H -0.1175 0.3304 0.1860 0.104 Uiso 1 1 calc R
C39 C 0.1533(4) 0.2359(5) 0.2770(3) 0.088(2) Uani 1 1 d .
H39A H 0.1777 0.2026 0.3011 0.106 Uiso 1 1 calc R
C40 C 0.1565(4) 0.2215(5) 0.2307(4) 0.104(3) Uani 1 1 d .
H40A H 0.1850 0.1778 0.2156 0.125 Uiso 1 1 calc R
C41 C 0.1241(5) 0.2858(7) 0.2096(2) 0.106(3) Uani 1 1 d .
H41A H 0.1270 0.2970 0.1764 0.127 Uiso 1 1 calc R
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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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
C1 In1 Zr1 171.33(12) . .
C37 Zr1 C37 81.9(4) 3 .
C37 Zr1 C41 105.5(4) 3 3
C37 Zr1 C41 33.0(3) . 3
C37 Zr1 C41 33.0(3) 3 .
C37 Zr1 C41 105.5(4) . .
C41 Zr1 C41 135.5(6) 3 .
C37 Zr1 C38 32.4(3) 3 3
C37 Zr1 C38 94.4(3) . 3
C41 Zr1 C38 102.1(3) 3 3
C41 Zr1 C38 53.5(2) . 3
C37 Zr1 C38 94.4(3) 3 .
C37 Zr1 C38 32.4(3) . .
C41 Zr1 C38 53.5(2) 3 .
C41 Zr1 C38 102.1(3) . .
C38 Zr1 C38 118.9(4) 3 .
C37 Zr1 C40 53.9(3) 3 .
C37 Zr1 C40 135.3(3) . .
C41 Zr1 C40 154.9(3) 3 .
C41 Zr1 C40 32.4(3) . .
C38 Zr1 C40 52.8(2) 3 .
C38 Zr1 C40 133.4(3) . .
C37 Zr1 C40 135.3(3) 3 3
C37 Zr1 C40 53.9(3) . 3
C41 Zr1 C40 32.4(3) 3 3
C41 Zr1 C40 154.9(3) . 3
C38 Zr1 C40 133.4(3) 3 3
C38 Zr1 C40 52.8(2) . 3
C40 Zr1 C40 170.7(4) . 3
C37 Zr1 C39 125.2(3) 3 3
C37 Zr1 C39 52.7(3) . 3
C41 Zr1 C39 52.8(3) 3 3
C41 Zr1 C39 126.1(3) . 3
C38 Zr1 C39 147.0(3) 3 3
C38 Zr1 C39 30.9(2) . 3
C40 Zr1 C39 148.5(3) . 3
C40 Zr1 C39 31.9(3) 3 3
C37 Zr1 C39 52.7(3) 3 .
C37 Zr1 C39 125.2(3) . .
C41 Zr1 C39 126.1(3) 3 .
C41 Zr1 C39 52.8(3) . .
C38 Zr1 C39 30.9(2) 3 .
C38 Zr1 C39 147.0(3) . .
C40 Zr1 C39 31.9(3) . .
C40 Zr1 C39 148.5(3) 3 .
C39 Zr1 C39 177.8(4) 3 .
C37 Zr1 In1 125.2(2) 3 .
C37 Zr1 In1 116.1(3) . .
C41 Zr1 In1 83.6(2) 3 .
C41 Zr1 In1 128.4(3) . .
C38 Zr1 In1 92.9(2) 3 .
C38 Zr1 In1 129.37(16) . .
C40 Zr1 In1 97.0(3) . .
C40 Zr1 In1 76.63(18) 3 .
C39 Zr1 In1 103.6(2) 3 .
C39 Zr1 In1 77.95(16) . .
C37 Zr1 In1 116.1(3) 3 3
C37 Zr1 In1 125.2(2) . 3
C41 Zr1 In1 128.4(3) 3 3
C41 Zr1 In1 83.6(2) . 3
C38 Zr1 In1 129.37(16) 3 3
C38 Zr1 In1 92.9(2) . 3
C40 Zr1 In1 76.63(18) . 3
C40 Zr1 In1 97.0(3) 3 3
C39 Zr1 In1 77.95(15) 3 3
C39 Zr1 In1 103.6(2) . 3
In1 Zr1 In1 95.37(2) . 3
C2 C1 C6 118.7(4) . .
C2 C1 In1 120.2(3) . .
C6 C1 In1 121.1(3) . .
C1 C2 C3 120.9(4) . .
C1 C2 C7 118.6(4) . .
C3 C2 C7 120.4(4) . .
C4 C3 C2 120.4(5) . .
C3 C4 C5 120.0(5) . .
C6 C5 C4 120.6(4) . .
C5 C6 C1 119.3(4) . .
C5 C6 C22 119.4(4) . .
C1 C6 C22 121.2(4) . .
C12 C7 C8 119.2(4) . .
C12 C7 C2 120.0(4) . .
C8 C7 C2 120.8(4) . .
C9 C8 C7 119.7(5) . .
C9 C8 C13 119.7(5) . .
C7 C8 C13 120.6(4) . .
C10 C9 C8 121.4(5) . .
C9 C10 C11 118.2(5) . .
C9 C10 C16 120.0(6) . .
C11 C10 C16 121.9(6) . .
C12 C11 C10 122.7(6) . .
C11 C12 C7 118.9(5) . .
C11 C12 C19 120.3(5) . .
C7 C12 C19 120.7(4) . .
C8 C13 C15 113.2(5) . .
C8 C13 C14 108.9(5) . .
C15 C13 C14 109.9(5) . .
C18 C16 C10 113.3(7) . .
C18 C16 C17 118.7(8) . .
C10 C16 C17 110.2(6) . .
C21 C19 C12 113.4(5) . .
C21 C19 C20 111.6(6) . .
C12 C19 C20 109.0(5) . .
C23 C22 C27 120.0(5) . .
C23 C22 C6 120.5(5) . .
C27 C22 C6 119.4(4) . .
C22 C23 C24 118.2(5) . .
C22 C23 C28 121.5(5) . .
C24 C23 C28 120.3(5) . .
C25 C24 C23 123.5(6) . .
C24 C25 C26 118.1(5) . .
C24 C25 C31 122.3(7) . .
C26 C25 C31 119.6(7) . .
C27 C26 C25 122.0(6) . .
C26 C27 C22 118.2(5) . .
C26 C27 C34 119.9(5) . .
C22 C27 C34 121.8(5) . .
C23 C28 C30 110.9(5) . .
C23 C28 C29 112.6(5) . .
C30 C28 C29 110.4(5) . .
C32 C31 C33 130.6(7) . .
C32 C31 C25 114.6(6) . .
C33 C31 C25 114.3(6) . .
C27 C34 C35 113.7(5) . .
C27 C34 C36 109.3(5) . .
C35 C34 C36 112.0(5) . .
C41 C37 C38 107.5(7) 3 .
C41 C37 Zr1 75.2(4) 3 .
C38 C37 Zr1 75.7(4) . .
C39 C38 C37 109.3(7) 3 .
C39 C38 Zr1 77.2(4) 3 .
C37 C38 Zr1 71.9(4) . .
C38 C39 C40 109.4(7) 3 .
C38 C39 Zr1 71.9(4) 3 .
C40 C39 Zr1 73.9(4) . .
C41 C40 C39 106.1(7) . .
C41 C40 Zr1 71.4(4) . .
C39 C40 Zr1 74.3(4) . .
C37 C41 C40 107.7(7) 3 .
C37 C41 Zr1 71.8(4) 3 .
C40 C41 Zr1 76.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 C1 2.204(4) .
In1 Zr1 2.7916(5) .
Zr1 C37 2.424(6) 3
Zr1 C37 2.424(6) .
Zr1 C41 2.468(6) 3
Zr1 C41 2.468(6) .
Zr1 C38 2.471(6) 3
Zr1 C38 2.471(6) .
Zr1 C40 2.530(7) .
Zr1 C40 2.530(7) 3
Zr1 C39 2.535(6) 3
Zr1 C39 2.535(6) .
Zr1 In1 2.7916(5) 3
C1 C2 1.402(6) .
C1 C6 1.412(6) .
C2 C3 1.374(6) .
C2 C7 1.499(6) .
C3 C4 1.385(7) .
C4 C5 1.380(7) .
C5 C6 1.401(6) .
C6 C22 1.495(6) .
C7 C12 1.406(7) .
C7 C8 1.414(7) .
C8 C9 1.396(7) .
C8 C13 1.524(8) .
C9 C10 1.393(8) .
C10 C11 1.378(8) .
C10 C16 1.527(8) .
C11 C12 1.398(7) .
C12 C19 1.536(8) .
C13 C15 1.520(8) .
C13 C14 1.529(9) .
C16 C18 1.438(12) .
C16 C17 1.514(12) .
C19 C21 1.506(9) .
C19 C20 1.523(9) .
C22 C23 1.398(7) .
C22 C27 1.423(7) .
C23 C24 1.401(7) .
C23 C28 1.518(8) .
C24 C25 1.363(8) .
C25 C26 1.386(8) .
C25 C31 1.530(8) .
C26 C27 1.406(7) .
C27 C34 1.508(8) .
C28 C30 1.536(8) .
C28 C29 1.522(8) .
C31 C32 1.373(11) .
C31 C33 1.409(10) .
C34 C35 1.537(9) .
C34 C36 1.526(8) .
C37 C41 1.389(12) 3
C37 C38 1.366(11) .
C38 C39 1.334(10) 3
C39 C38 1.334(10) 3
C39 C40 1.390(11) .
C40 C41 1.394(12) .
C41 C37 1.389(12) 3
