#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/47/4074707.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_4074707
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 Ga Ti0.5'
_chemical_formula_weight         640.51
_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                   15.935(3)
_cell_length_b                   17.504(3)
_cell_length_c                   29.098(5)
_cell_measurement_temperature    273(2)
_cell_volume                     8116(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            46519
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.7971
_exptl_absorpt_correction_T_min  0.7170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         7052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0985P)²+2.1309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                4705
_reflns_number_total             7052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050825nsi20050923_014911.cif
_cod_data_source_block           uga408
_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        8116(3)
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C41 H54 Ga Ti0.50'
_cod_database_code               4074707
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
Ti1 Ti 0.0000 0.21556(5) 0.2500 0.0637(2) Uani 1 2 d S
Ga1 Ga -0.00526(2) 0.12232(2) 0.314662(12) 0.06381(17) Uani 1 1 d .
C1 C -0.01325(17) 0.06094(17) 0.37350(11) 0.0578(7) Uani 1 1 d .
C2 C -0.08826(18) 0.05733(17) 0.39946(11) 0.0612(7) Uani 1 1 d .
C3 C -0.0952(2) 0.0067(2) 0.43600(12) 0.0736(9) Uani 1 1 d .
H3A H -0.1453 0.0037 0.4522 0.088 Uiso 1 1 calc R
C4 C -0.0285(2) -0.0395(2) 0.44863(13) 0.0794(10) Uani 1 1 d .
H4A H -0.0343 -0.0749 0.4723 0.095 Uiso 1 1 calc R
C5 C 0.0467(2) -0.0322(2) 0.42564(13) 0.0754(9) Uani 1 1 d .
H5A H 0.0925 -0.0612 0.4350 0.090 Uiso 1 1 calc R
C6 C 0.05527(17) 0.01728(18) 0.38906(11) 0.0635(8) Uani 1 1 d .
C7 C -0.16025(18) 0.11114(18) 0.39139(11) 0.0633(8) Uani 1 1 d .
C8 C -0.23345(19) 0.0870(2) 0.36924(12) 0.0729(9) Uani 1 1 d .
C9 C -0.3004(2) 0.1380(3) 0.36568(15) 0.0899(12) Uani 1 1 d .
H9A H -0.3489 0.1223 0.3506 0.108 Uiso 1 1 calc R
C10 C -0.2977(2) 0.2112(3) 0.38372(15) 0.0903(11) Uani 1 1 d .
C11 C -0.2249(2) 0.2330(2) 0.40588(14) 0.0876(11) Uani 1 1 d .
H11A H -0.2219 0.2818 0.4183 0.105 Uiso 1 1 calc R
C12 C -0.1564(2) 0.1853(2) 0.41030(12) 0.0750(9) Uani 1 1 d .
C13 C -0.2428(2) 0.0063(2) 0.35090(15) 0.0901(11) Uani 1 1 d .
H13A H -0.1870 -0.0171 0.3497 0.108 Uiso 1 1 calc R
C14 C -0.2978(3) -0.0419(3) 0.3823(2) 0.1279(17) Uani 1 1 d .
H14A H -0.2750 -0.0413 0.4128 0.192 Uiso 1 1 calc R
H14B H -0.2994 -0.0935 0.3711 0.192 Uiso 1 1 calc R
H14C H -0.3536 -0.0213 0.3827 0.192 Uiso 1 1 calc R
C15 C -0.2796(4) 0.0045(4) 0.3030(2) 0.1316(18) Uani 1 1 d .
H15A H -0.2448 0.0338 0.2827 0.197 Uiso 1 1 calc R
H15B H -0.3350 0.0259 0.3036 0.197 Uiso 1 1 calc R
H15C H -0.2823 -0.0474 0.2924 0.197 Uiso 1 1 calc R
C16 C -0.3728(3) 0.2648(3) 0.3803(2) 0.1279(19) Uani 1 1 d .
H16A H -0.3507 0.3100 0.3961 0.153 Uiso 1 1 calc R
C17 C -0.4408(3) 0.2444(4) 0.4105(2) 0.156(2) Uani 1 1 d .
H17A H -0.4853 0.2810 0.4073 0.234 Uiso 1 1 calc R
H17B H -0.4212 0.2441 0.4417 0.234 Uiso 1 1 calc R
H17C H -0.4612 0.1946 0.4025 0.234 Uiso 1 1 calc R
C18 C -0.3857(4) 0.2946(5) 0.3361(3) 0.199(4) Uani 1 1 d .
H18A H -0.4325 0.3291 0.3366 0.298 Uiso 1 1 calc R
H18B H -0.3971 0.2536 0.3151 0.298 Uiso 1 1 calc R
H18C H -0.3363 0.3215 0.3263 0.298 Uiso 1 1 calc R
C19 C -0.0812(3) 0.2123(3) 0.43765(15) 0.0989(12) Uani 1 1 d .
H19A H -0.0369 0.1739 0.4340 0.119 Uiso 1 1 calc R
C20 C -0.0460(4) 0.2895(3) 0.4196(3) 0.151(2) Uani 1 1 d .
H20A H -0.0353 0.2855 0.3872 0.226 Uiso 1 1 calc R
H20B H 0.0053 0.3013 0.4353 0.226 Uiso 1 1 calc R
H20C H -0.0863 0.3293 0.4250 0.226 Uiso 1 1 calc R
C21 C -0.1028(4) 0.2161(5) 0.48868(19) 0.171(3) Uani 1 1 d .
H21A H -0.1236 0.1673 0.4987 0.257 Uiso 1 1 calc R
H21B H -0.1451 0.2543 0.4936 0.257 Uiso 1 1 calc R
H21C H -0.0535 0.2290 0.5059 0.257 Uiso 1 1 calc R
C22 C 0.14134(18) 0.02619(19) 0.36775(12) 0.0677(8) Uani 1 1 d .
C23 C 0.1941(2) 0.0840(2) 0.38383(13) 0.0779(9) Uani 1 1 d .
C24 C 0.2749(2) 0.0889(3) 0.36541(15) 0.0932(12) Uani 1 1 d .
H24A H 0.3101 0.1279 0.3754 0.112 Uiso 1 1 calc R
C25 C 0.3042(2) 0.0379(3) 0.33282(16) 0.0960(12) Uani 1 1 d .
C26 C 0.2519(2) -0.0185(3) 0.31839(14) 0.0937(12) Uani 1 1 d .
H26A H 0.2711 -0.0533 0.2966 0.112 Uiso 1 1 calc R
C27 C 0.1703(2) -0.0258(2) 0.33520(13) 0.0787(9) Uani 1 1 d .
C28 C 0.1683(3) 0.1364(3) 0.42381(18) 0.1081(15) Uani 1 1 d .
H28A H 0.1071 0.1338 0.4268 0.130 Uiso 1 1 calc R
C29 C 0.2056(4) 0.1093(4) 0.46819(19) 0.157(2) Uani 1 1 d .
H29A H 0.1899 0.0571 0.4733 0.235 Uiso 1 1 calc R
H29B H 0.1851 0.1403 0.4930 0.235 Uiso 1 1 calc R
H29C H 0.2656 0.1132 0.4667 0.235 Uiso 1 1 calc R
C30 C 0.1922(5) 0.2213(3) 0.4155(2) 0.164(3) Uani 1 1 d .
H30A H 0.1677 0.2385 0.3871 0.245 Uiso 1 1 calc R
H30B H 0.2522 0.2259 0.4137 0.245 Uiso 1 1 calc R
H30C H 0.1717 0.2520 0.4404 0.245 Uiso 1 1 calc R
C31 C 0.3938(3) 0.0436(5) 0.3146(2) 0.147(2) Uani 1 1 d .
H31A H 0.3933 0.0109 0.2872 0.176 Uiso 1 1 calc R
C32 C 0.4088(5) 0.1242(5) 0.2950(4) 0.237(6) Uani 1 1 d .
H32A H 0.4650 0.1277 0.2833 0.356 Uiso 1 1 calc R
H32B H 0.4012 0.1614 0.3190 0.356 Uiso 1 1 calc R
H32C H 0.3695 0.1340 0.2707 0.356 Uiso 1 1 calc R
C33 C 0.4538(4) 0.0050(7) 0.3458(4) 0.245(5) Uani 1 1 d .
H33A H 0.4333 -0.0451 0.3532 0.368 Uiso 1 1 calc R
H33B H 0.4595 0.0343 0.3735 0.368 Uiso 1 1 calc R
H33C H 0.5074 0.0008 0.3310 0.368 Uiso 1 1 calc R
C34 C 0.1178(3) -0.0922(3) 0.3200(2) 0.1107(16) Uani 1 1 d .
H34A H 0.0605 -0.0826 0.3309 0.133 Uiso 1 1 calc R
C35 C 0.1475(4) -0.1665(4) 0.3428(3) 0.186(3) Uani 1 1 d .
H35A H 0.1473 -0.1602 0.3756 0.278 Uiso 1 1 calc R
H35B H 0.2034 -0.1782 0.3327 0.278 Uiso 1 1 calc R
H35C H 0.1105 -0.2074 0.3345 0.278 Uiso 1 1 calc R
C36 C 0.1133(4) -0.0990(5) 0.2675(3) 0.192(4) Uani 1 1 d .
H36A H 0.0939 -0.0516 0.2547 0.288 Uiso 1 1 calc R
H36B H 0.0751 -0.1392 0.2593 0.288 Uiso 1 1 calc R
H36C H 0.1680 -0.1105 0.2556 0.288 Uiso 1 1 calc R
C37 C -0.0987(5) 0.3091(6) 0.2648(6) 0.169(3) Uani 1 1 d .
H37A H -0.0893 0.3589 0.2794 0.203 Uiso 1 1 calc R
C38 C -0.1036(5) 0.2937(7) 0.2186(4) 0.150(3) Uani 1 1 d .
H38A H -0.0954 0.3308 0.1938 0.180 Uiso 1 1 calc R
C39 C -0.1321(6) 0.2261(9) 0.2139(4) 0.171(4) Uani 1 1 d .
H39A H -0.1461 0.2027 0.1843 0.205 Uiso 1 1 calc R
C40 C -0.1452(4) 0.1955(6) 0.2518(7) 0.189(5) Uani 1 1 d .
H40A H -0.1724 0.1459 0.2563 0.227 Uiso 1 1 calc R
C41 C -0.1282(7) 0.2446(11) 0.2850(2) 0.179(5) Uani 1 1 d .
H41A H -0.1417 0.2383 0.3176 0.215 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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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
C37 Ti1 C37 89.8(7) 3 .
C37 Ti1 C38 34.5(3) 3 3
C37 Ti1 C38 89.6(3) . 3
C37 Ti1 C38 89.6(3) 3 .
C37 Ti1 C38 34.5(3) . .
C38 Ti1 C38 108.1(7) 3 .
C37 Ti1 C41 121.4(8) 3 .
C37 Ti1 C41 33.9(3) . .
C38 Ti1 C41 108.7(5) 3 .
C38 Ti1 C41 54.9(2) . .
C37 Ti1 C41 33.9(3) 3 3
C37 Ti1 C41 121.4(8) . 3
C38 Ti1 C41 54.9(2) 3 3
C38 Ti1 C41 108.7(5) . 3
C41 Ti1 C41 154.9(10) . 3
C37 Ti1 C40 55.2(3) 3 3
C37 Ti1 C40 141.5(3) . 3
C38 Ti1 C40 52.9(3) 3 3
C38 Ti1 C40 141.2(4) . 3
C41 Ti1 C40 155.0(3) . 3
C41 Ti1 C40 32.8(3) 3 3
C37 Ti1 C40 141.5(3) 3 .
C37 Ti1 C40 55.2(3) . .
C38 Ti1 C40 141.2(4) 3 .
C38 Ti1 C40 52.9(3) . .
C41 Ti1 C40 32.8(3) . .
C41 Ti1 C40 154.9(3) 3 .
C40 Ti1 C40 162.8(5) 3 .
C37 Ti1 C39 54.6(3) 3 3
C37 Ti1 C39 118.0(6) . 3
C38 Ti1 C39 31.6(3) 3 3
C38 Ti1 C39 139.5(7) . 3
C41 Ti1 C39 124.7(4) . 3
C41 Ti1 C39 53.0(3) 3 3
C40 Ti1 C39 30.7(3) 3 3
C40 Ti1 C39 152.1(4) . 3
C37 Ti1 C39 118.0(6) 3 .
C37 Ti1 C39 54.6(3) . .
C38 Ti1 C39 139.5(7) 3 .
C38 Ti1 C39 31.6(3) . .
C41 Ti1 C39 53.0(3) . .
C41 Ti1 C39 124.6(4) 3 .
C40 Ti1 C39 152.0(4) 3 .
C40 Ti1 C39 30.7(3) . .
C39 Ti1 C39 171.1(8) 3 .
C37 Ti1 Ga1 128.9(3) 3 .
C37 Ti1 Ga1 107.5(5) . .
C38 Ti1 Ga1 96.4(4) 3 .
C38 Ti1 Ga1 131.06(15) . .
C41 Ti1 Ga1 77.5(3) . .
C41 Ti1 Ga1 120.0(5) 3 .
C40 Ti1 Ga1 87.3(5) 3 .
C40 Ti1 Ga1 81.5(3) . .
C39 Ti1 Ga1 75.24(18) 3 .
C39 Ti1 Ga1 110.9(5) . .
C37 Ti1 Ga1 107.5(5) 3 3
C37 Ti1 Ga1 128.9(3) . 3
C38 Ti1 Ga1 131.05(15) 3 3
C38 Ti1 Ga1 96.4(4) . 3
C41 Ti1 Ga1 120.0(5) . 3
C41 Ti1 Ga1 77.5(3) 3 3
C40 Ti1 Ga1 81.4(3) 3 3
C40 Ti1 Ga1 87.3(5) . 3
C39 Ti1 Ga1 110.9(5) 3 3
C39 Ti1 Ga1 75.24(18) . 3
Ga1 Ti1 Ga1 98.18(4) . 3
C1 Ga1 Ti1 171.02(9) . .
C6 C1 C2 117.3(3) . .
C6 C1 Ga1 120.7(2) . .
C2 C1 Ga1 121.9(2) . .
C3 C2 C1 120.3(3) . .
C3 C2 C7 117.3(3) . .
C1 C2 C7 122.2(3) . .
C4 C3 C2 121.0(3) . .
C5 C4 C3 119.0(3) . .
C4 C5 C6 121.3(3) . .
C5 C6 C1 120.8(3) . .
C5 C6 C22 118.1(3) . .
C1 C6 C22 121.0(3) . .
C8 C7 C12 119.6(3) . .
C8 C7 C2 121.3(3) . .
C12 C7 C2 118.8(3) . .
C7 C8 C9 118.6(3) . .
C7 C8 C13 121.7(3) . .
C9 C8 C13 119.6(3) . .
C10 C9 C8 122.7(4) . .
C9 C10 C11 117.3(3) . .
C9 C10 C16 121.3(4) . .
C11 C10 C16 121.3(4) . .
C12 C11 C10 122.7(4) . .
C11 C12 C7 119.1(3) . .
C11 C12 C19 119.0(4) . .
C7 C12 C19 121.8(3) . .
C15 C13 C8 112.5(4) . .
C15 C13 C14 108.6(4) . .
C8 C13 C14 111.2(4) . .
C18 C16 C17 122.7(5) . .
C18 C16 C10 113.8(5) . .
C17 C16 C10 113.5(4) . .
C12 C19 C21 110.3(4) . .
C12 C19 C20 112.3(4) . .
C21 C19 C20 111.9(5) . .
C27 C22 C23 120.1(3) . .
C27 C22 C6 120.8(3) . .
C23 C22 C6 118.9(3) . .
C24 C23 C22 118.1(4) . .
C24 C23 C28 120.0(3) . .
C22 C23 C28 121.6(3) . .
C25 C24 C23 122.3(4) . .
C26 C25 C24 118.2(3) . .
C26 C25 C31 120.9(5) . .
C24 C25 C31 120.9(4) . .
C25 C26 C27 122.0(4) . .
C22 C27 C26 119.1(3) . .
C22 C27 C34 121.6(3) . .
C26 C27 C34 119.2(4) . .
C29 C28 C23 110.9(4) . .
C29 C28 C30 109.9(5) . .
C23 C28 C30 112.8(4) . .
C33 C31 C25 111.1(6) . .
C33 C31 C32 122.9(7) . .
C25 C31 C32 109.5(6) . .
C27 C34 C36 112.4(5) . .
C27 C34 C35 110.8(5) . .
C36 C34 C35 112.3(6) . .
C41 C37 C38 104.0(7) . .
C41 C37 Ti1 74.2(4) . .
C38 C37 Ti1 73.5(3) . .
C39 C38 C37 107.8(8) . .
C39 C38 Ti1 75.5(4) . .
C37 C38 Ti1 72.0(4) . .
C40 C39 C38 111.4(9) . .
C40 C39 Ti1 73.9(4) . .
C38 C39 Ti1 73.0(5) . .
C39 C40 C41 109.5(10) . .
C39 C40 Ti1 75.5(5) . .
C41 C40 Ti1 73.5(4) . .
C40 C41 C37 107.2(8) . .
C40 C41 Ti1 73.7(4) . .
C37 C41 Ti1 71.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 C37 2.311(6) 3
Ti1 C37 2.311(6) .
Ti1 C38 2.330(5) 3
Ti1 C38 2.330(5) .
Ti1 C41 2.338(6) .
Ti1 C41 2.338(6) 3
Ti1 C40 2.341(7) 3
Ti1 C40 2.341(7) .
Ti1 C39 2.359(6) 3
Ti1 C39 2.359(6) .
Ti1 Ga1 2.4922(7) .
Ti1 Ga1 2.4922(7) 3
Ga1 C1 2.025(3) .
C1 C6 1.408(4) .
C1 C2 1.415(4) .
C2 C3 1.389(4) .
C2 C7 1.503(4) .
C3 C4 1.385(5) .
C4 C5 1.378(5) .
C5 C6 1.379(5) .
C6 C22 1.513(4) .
C7 C8 1.398(5) .
C7 C12 1.411(5) .
C8 C9 1.396(5) .
C8 C13 1.517(5) .
C9 C10 1.384(6) .
C10 C11 1.381(6) .
C10 C16 1.524(5) .
C11 C12 1.381(5) .
C12 C19 1.513(5) .
C13 C15 1.512(7) .
C13 C14 1.520(6) .
C16 C18 1.403(8) .
C16 C17 1.439(7) .
C19 C21 1.526(7) .
C19 C20 1.555(8) .
C22 C27 1.392(5) .
C22 C23 1.397(5) .
C23 C24 1.396(5) .
C23 C28 1.538(6) .
C24 C25 1.384(6) .
C25 C26 1.359(6) .
C25 C31 1.526(6) .
C26 C27 1.396(5) .
C27 C34 1.499(6) .
C28 C29 1.499(7) .
C28 C30 1.553(8) .
C31 C33 1.483(12) .
C31 C32 1.540(11) .
C34 C36 1.533(9) .
C34 C35 1.536(9) .
C37 C41 1.356(12) .
C37 C38 1.375(13) .
C38 C39 1.275(12) .
C39 C40 1.243(12) .
C40 C41 1.320(13) .
