#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/36/4073679.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_4073679
loop_
_publ_author_name
'Baiz, Tamam I.'
'Schmidt, Joseph A. R.'
_publ_section_title
;
 A Discrete Ortho-Lithiated Acetophenone Imine Derivative: 
 Isolation, Characterization, and Synthesis of Group IV Metal Complexes
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4094
_journal_paper_doi               10.1021/om700530z
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C46 H62 N2 O4 Si2 Zr, 0.25(C4H10O)'
_chemical_formula_sum            'C47 H64.5 N2 O4.25 Si2 Zr'
_chemical_formula_weight         872.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.983(1)
_cell_angle_beta                 77.081(1)
_cell_angle_gamma                65.461(1)
_cell_formula_units_Z            2
_cell_length_a                   11.4685(6)
_cell_length_b                   12.6056(6)
_cell_length_c                   18.3425(9)
_cell_measurement_reflns_used    5204
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      23.6
_cell_measurement_theta_min      1.5
_cell_volume                     2347.9(2)
_computing_cell_refinement       'Bruker SAINT v6.22'
_computing_data_collection       'Bruker SMART v5.625'
_computing_data_reduction        'Bruker SAINT v6.22'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      135(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       ω-scan
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37986
_diffrn_reflns_theta_full        34.51
_diffrn_reflns_theta_max         34.51
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             925
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.421
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         18213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0997P)²+0.9296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.2098
_reflns_number_gt                10839
_reflns_number_total             18213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700530z-file002.cif
_cod_data_source_block           (PIPARet')2Zr(CH2SiMe3)2_1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C47 H64.50 N2 O4.25 Si2 Zr'
_cod_database_code               4073679
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zr1 Zr 0.26227(3) 0.22694(3) -0.219542(15) 0.02542(9) Uani 1 1 d .
Si1 Si 0.34695(10) -0.08643(8) -0.22770(5) 0.0393(2) Uani 1 1 d .
Si2 Si 0.02965(9) 0.22597(8) -0.04700(5) 0.03371(19) Uani 1 1 d .
O1 O 0.0225(2) 0.2502(2) -0.32897(12) 0.0365(5) Uani 1 1 d .
O2 O 0.0278(3) 0.2239(2) -0.45246(14) 0.0455(6) Uani 1 1 d .
O3 O 0.4718(3) 0.1603(3) -0.07968(16) 0.0540(7) Uani 1 1 d .
O4 O 0.5325(3) 0.2701(3) -0.01608(19) 0.0754(11) Uani 1 1 d .
O90 O 0.9523(11) 0.0132(10) -0.4760(6) 0.038(3) Uiso 0.25 1 d P
N1 N 0.4756(3) 0.2066(3) -0.30660(16) 0.0380(6) Uani 1 1 d .
N2 N 0.1504(3) 0.4439(2) -0.24189(15) 0.0324(5) Uani 1 1 d .
C1 C 0.3569(3) 0.0372(3) -0.18855(19) 0.0379(7) Uani 1 1 d .
H1A H 0.4493 0.0199 -0.1958 0.045 Uiso 1 1 calc R
H1B H 0.3280 0.0297 -0.1349 0.045 Uiso 1 1 calc R
C2 C 0.1720(4) -0.0609(3) -0.2234(3) 0.0555(10) Uani 1 1 d .
H2A H 0.1257 -0.0482 -0.1727 0.083 Uiso 1 1 calc R
H2B H 0.1683 -0.1281 -0.2403 0.083 Uiso 1 1 calc R
H2C H 0.1325 0.0064 -0.2550 0.083 Uiso 1 1 calc R
C3 C 0.4221(4) -0.2276(3) -0.1730(2) 0.0570(11) Uani 1 1 d .
H3A H 0.3801 -0.2197 -0.1214 0.085 Uiso 1 1 calc R
H3B H 0.5134 -0.2465 -0.1769 0.085 Uiso 1 1 calc R
H3C H 0.4113 -0.2888 -0.1929 0.085 Uiso 1 1 calc R
C4 C 0.4347(6) -0.1119(4) -0.3285(2) 0.0664(14) Uani 1 1 d .
H4A H 0.3997 -0.0418 -0.3590 0.100 Uiso 1 1 calc R
H4B H 0.4227 -0.1741 -0.3462 0.100 Uiso 1 1 calc R
H4C H 0.5260 -0.1326 -0.3312 0.100 Uiso 1 1 calc R
C5 C 0.0734(3) 0.2330(3) -0.15118(16) 0.0277(6) Uani 1 1 d .
H5A H 0.0074 0.3048 -0.1678 0.033 Uiso 1 1 calc R
H5B H 0.0595 0.1698 -0.1673 0.033 Uiso 1 1 calc R
C6 C -0.1328(5) 0.2166(5) -0.0130(3) 0.0640(12) Uani 1 1 d .
H6A H -0.1985 0.2819 -0.0341 0.096 Uiso 1 1 calc R
H6B H -0.1537 0.2179 0.0407 0.096 Uiso 1 1 calc R
H6C H -0.1293 0.1453 -0.0281 0.096 Uiso 1 1 calc R
C7 C 0.1534(5) 0.0975(4) -0.0044(2) 0.0678(14) Uani 1 1 d .
H7A H 0.1611 0.0271 -0.0232 0.102 Uiso 1 1 calc R
H7B H 0.1266 0.0955 0.0491 0.102 Uiso 1 1 calc R
H7C H 0.2362 0.1039 -0.0171 0.102 Uiso 1 1 calc R
C8 C 0.0244(4) 0.3549(4) -0.0061(2) 0.0508(10) Uani 1 1 d .
H8A H -0.0381 0.4247 -0.0256 0.076 Uiso 1 1 calc R
H8B H 0.1090 0.3577 -0.0189 0.076 Uiso 1 1 calc R
H8C H -0.0002 0.3488 0.0474 0.076 Uiso 1 1 calc R
C9 C 0.2530(3) 0.2176(3) -0.34218(16) 0.0286(6) Uani 1 1 d .
C10 C 0.1476(3) 0.2249(3) -0.36942(16) 0.0302(6) Uani 1 1 d .
C11 C 0.1494(3) 0.2072(3) -0.44321(18) 0.0352(7) Uani 1 1 d .
C12 C 0.2615(4) 0.1766(3) -0.49514(18) 0.0427(8) Uani 1 1 d .
H12A H 0.2635 0.1627 -0.5440 0.051 Uiso 1 1 calc R
C13 C 0.3736(4) 0.1670(3) -0.47149(19) 0.0419(8) Uani 1 1 d .
H13A H 0.4523 0.1456 -0.5052 0.050 Uiso 1 1 calc R
C14 C 0.3691(3) 0.1889(3) -0.39830(17) 0.0336(6) Uani 1 1 d .
C15 C -0.0563(4) 0.2598(4) -0.3816(2) 0.0447(8) Uani 1 1 d .
H15A H -0.1185 0.3399 -0.3865 0.054 Uiso 1 1 calc R
H15B H -0.1044 0.2105 -0.3647 0.054 Uiso 1 1 calc R
C16 C 0.4865(3) 0.1850(3) -0.37547(19) 0.0374(7) Uani 1 1 d .
C17 C 0.6098(4) 0.1588(4) -0.4322(2) 0.0550(10) Uani 1 1 d .
H17A H 0.6770 0.1589 -0.4091 0.083 Uiso 1 1 calc R
H17B H 0.5952 0.2172 -0.4726 0.083 Uiso 1 1 calc R
H17C H 0.6363 0.0835 -0.4512 0.083 Uiso 1 1 calc R
C18 C 0.5858(3) 0.2063(4) -0.2804(2) 0.0436(8) Uani 1 1 d .
C19 C 0.5908(4) 0.3149(4) -0.2767(3) 0.0567(11) Uani 1 1 d .
C20 C 0.6858(4) 0.3166(5) -0.2408(3) 0.0641(13) Uani 1 1 d .
H20A H 0.6898 0.3876 -0.2364 0.077 Uiso 1 1 calc R
C21 C 0.7725(4) 0.2168(5) -0.2122(3) 0.0642(13) Uani 1 1 d .
H21A H 0.8318 0.2206 -0.1864 0.077 Uiso 1 1 calc R
C22 C 0.7725(4) 0.1096(4) -0.2213(2) 0.0573(11) Uani 1 1 d .
H22A H 0.8353 0.0416 -0.2041 0.069 Uiso 1 1 calc R
C23 C 0.6794(3) 0.1021(4) -0.2559(2) 0.0490(9) Uani 1 1 d .
C24 C 0.5014(5) 0.4227(5) -0.3150(5) 0.100(2) Uani 1 1 d .
C25A C 0.5184(9) 0.5337(8) -0.3248(6) 0.055(2) Uani 0.50 1 d P
C25B C 0.5486(11) 0.4760(13) -0.3681(8) 0.093(4) Uani 0.50 1 d P
C26 C 0.6876(4) -0.0168(4) -0.2698(4) 0.0743(16) Uani 1 1 d .
C27A C 0.7338(7) -0.1086(6) -0.2160(5) 0.079(2) Uani 0.70 1 d P
C27B C 0.8062(17) -0.1087(18) -0.3002(12) 0.081(5) Uani 0.30 1 d P
C28 C 0.3281(3) 0.3241(3) -0.15114(18) 0.0344(7) Uani 1 1 d .
C29 C 0.4116(3) 0.2773(3) -0.1009(2) 0.0421(8) Uani 1 1 d .
C30 C 0.4483(4) 0.3423(4) -0.0620(2) 0.0563(11) Uani 1 1 d .
C31 C 0.4037(4) 0.4610(5) -0.0707(3) 0.0668(14) Uani 1 1 d .
H31A H 0.4313 0.5035 -0.0461 0.080 Uiso 1 1 calc R
C32 C 0.3140(4) 0.5152(4) -0.1188(3) 0.0546(11) Uani 1 1 d .
H32A H 0.2775 0.5962 -0.1253 0.066 Uiso 1 1 calc R
C33 C 0.2786(3) 0.4470(3) -0.1577(2) 0.0391(7) Uani 1 1 d .
C34 C 0.5576(4) 0.1558(5) -0.0321(3) 0.0640(13) Uani 1 1 d .
H34A H 0.5440 0.1110 0.0140 0.077 Uiso 1 1 calc R
H34B H 0.6475 0.1176 -0.0569 0.077 Uiso 1 1 calc R
C35 C 0.1835(3) 0.5084(3) -0.2079(2) 0.0362(7) Uani 1 1 d .
C36 C 0.1288(4) 0.6395(3) -0.2173(2) 0.0481(9) Uani 1 1 d .
H36A H 0.0686 0.6652 -0.2514 0.072 Uiso 1 1 calc R
H36B H 0.1985 0.6647 -0.2370 0.072 Uiso 1 1 calc R
H36C H 0.0843 0.6722 -0.1696 0.072 Uiso 1 1 calc R
C37 C 0.0473(3) 0.4996(3) -0.28490(18) 0.0333(7) Uani 1 1 d .
C38 C 0.0774(4) 0.5131(3) -0.3630(2) 0.0448(8) Uani 1 1 d .
C39 C -0.0249(5) 0.5591(3) -0.4027(2) 0.0545(11) Uani 1 1 d .
H39A H -0.0062 0.5697 -0.4545 0.065 Uiso 1 1 calc R
C40 C -0.1517(4) 0.5892(3) -0.3676(2) 0.0519(10) Uani 1 1 d .
H40A H -0.2179 0.6163 -0.3956 0.062 Uiso 1 1 calc R
C41 C -0.1807(4) 0.5793(3) -0.2914(2) 0.0450(9) Uani 1 1 d .
H41A H -0.2675 0.6018 -0.2678 0.054 Uiso 1 1 calc R
C42 C -0.0826(3) 0.5359(3) -0.24775(18) 0.0342(7) Uani 1 1 d .
C43 C 0.2185(5) 0.4852(5) -0.4018(3) 0.0837(18) Uani 1 1 d .
C44A C 0.2433(8) 0.5848(7) -0.4378(5) 0.065(2) Uani 0.60 1 d P
C44B C 0.2636(13) 0.5000(10) -0.4754(5) 0.063(3) Uani 0.40 1 d P
C45 C -0.1211(4) 0.5391(3) -0.1636(2) 0.0457(9) Uani 1 1 d .
C46A C -0.2378(5) 0.5207(6) -0.1297(4) 0.0609(17) Uani 0.70 1 d P
C46B C -0.2061(13) 0.6513(12) -0.1336(8) 0.055(4) Uani 0.30 1 d P
C91 C 1.0240(18) 0.0117(16) -0.5419(9) 0.037(3) Uiso 0.25 1 d P
C93 C 1.097(2) -0.153(2) -0.4082(12) 0.072(5) Uiso 0.25 1 d P
C92 C 1.0431(17) -0.0568(14) -0.4497(9) 0.041(3) Uiso 0.25 1 d P
C90 C 0.9254(15) 0.0633(14) -0.5855(9) 0.044(3) Uiso 0.25 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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 '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'
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
C5 Zr1 C1 90.23(12) . .
C5 Zr1 C28 103.76(11) . .
C1 Zr1 C28 107.26(12) . .
C5 Zr1 C9 106.89(10) . .
C1 Zr1 C9 99.89(11) . .
C28 Zr1 C9 138.55(12) . .
C5 Zr1 N2 87.06(10) . .
C1 Zr1 N2 174.76(10) . .
C28 Zr1 N2 69.13(10) . .
C9 Zr1 N2 85.19(10) . .
C5 Zr1 N1 174.05(10) . .
C1 Zr1 N1 87.45(12) . .
C28 Zr1 N1 82.17(11) . .
C9 Zr1 N1 68.17(10) . .
N2 Zr1 N1 95.67(9) . .
C1 Si1 C3 111.45(19) . .
C1 Si1 C2 110.55(17) . .
C3 Si1 C2 107.0(2) . .
C1 Si1 C4 113.32(18) . .
C3 Si1 C4 106.1(2) . .
C2 Si1 C4 108.1(2) . .
C8 Si2 C5 112.01(16) . .
C8 Si2 C7 105.0(2) . .
C5 Si2 C7 111.75(17) . .
C8 Si2 C6 107.7(2) . .
C5 Si2 C6 112.33(18) . .
C7 Si2 C6 107.7(2) . .
C10 O1 C15 106.4(2) . .
C11 O2 C15 105.7(2) . .
C29 O3 C34 105.3(3) . .
C30 O4 C34 105.4(3) . .
C91 O90 C91 113(3) 2_754 .
C92 O90 C91 92.4(12) . .
C91 O90 C92 146(3) 2_754 2_754
C92 O90 C92 125.7(10) . 2_754
C16 N1 C18 120.5(3) . .
C16 N1 Zr1 116.5(2) . .
C18 N1 Zr1 122.6(2) . .
C35 N2 C37 119.2(3) . .
C35 N2 Zr1 116.4(2) . .
C37 N2 Zr1 124.19(19) . .
Si1 C1 Zr1 127.72(17) . .
Si2 C5 Zr1 126.77(14) . .
C10 C9 C14 112.6(3) . .
C10 C9 Zr1 126.9(2) . .
C14 C9 Zr1 120.2(2) . .
C9 C10 O1 126.3(3) . .
C9 C10 C11 125.2(3) . .
O1 C10 C11 108.5(3) . .
C12 C11 O2 128.1(3) . .
C12 C11 C10 121.3(3) . .
O2 C11 C10 110.6(3) . .
C11 C12 C13 116.8(3) . .
C14 C13 C12 121.1(3) . .
C13 C14 C9 122.9(3) . .
C13 C14 C16 120.4(3) . .
C9 C14 C16 116.7(3) . .
O1 C15 O2 108.2(3) . .
N1 C16 C14 117.3(3) . .
N1 C16 C17 123.5(3) . .
C14 C16 C17 119.2(3) . .
C23 C18 C19 121.7(3) . .
C23 C18 N1 120.8(3) . .
C19 C18 N1 117.3(3) . .
C20 C19 C18 117.4(4) . .
C20 C19 C24 122.6(4) . .
C18 C19 C24 119.9(4) . .
C21 C20 C19 121.6(4) . .
C20 C21 C22 120.2(4) . .
C21 C22 C23 120.9(4) . .
C18 C23 C22 117.9(4) . .
C18 C23 C26 122.5(3) . .
C22 C23 C26 119.5(4) . .
C25B C24 C19 120.0(7) . .
C25A C24 C19 122.0(6) . .
C27A C26 C23 117.4(5) . .
C27B C26 C23 123.2(9) . .
C29 C28 C33 112.7(3) . .
C29 C28 Zr1 127.9(3) . .
C33 C28 Zr1 119.4(2) . .
C28 C29 O3 126.8(3) . .
C28 C29 C30 124.5(4) . .
O3 C29 C30 108.7(3) . .
C31 C30 O4 127.1(4) . .
C31 C30 C29 122.4(4) . .
O4 C30 C29 110.4(4) . .
C30 C31 C32 116.2(4) . .
C31 C32 C33 120.1(4) . .
C28 C33 C32 123.9(3) . .
C28 C33 C35 118.1(3) . .
C32 C33 C35 118.0(3) . .
O4 C34 O3 109.3(3) . .
N2 C35 C33 116.9(3) . .
N2 C35 C36 123.0(3) . .
C33 C35 C36 120.1(3) . .
C38 C37 C42 120.6(3) . .
C38 C37 N2 120.2(3) . .
C42 C37 N2 119.2(3) . .
C39 C38 C37 118.3(4) . .
C39 C38 C43 121.8(4) . .
C37 C38 C43 119.7(4) . .
C40 C39 C38 121.9(4) . .
C41 C40 C39 119.6(3) . .
C40 C41 C42 121.5(4) . .
C37 C42 C41 118.0(3) . .
C37 C42 C45 122.6(3) . .
C41 C42 C45 119.1(3) . .
C44B C43 C38 127.6(7) . .
C44A C43 C38 114.6(5) . .
C46A C45 C42 117.1(4) . .
C46B C45 C42 116.7(6) . .
O90 C91 C90 159(4) 2_754 .
O90 C91 C90 99.6(15) . .
C90 C92 O90 138(2) 2_754 .
O90 C92 C93 151.5(18) . .
C90 C92 O90 142(2) 2_754 2_754
C93 C92 O90 141.4(17) . 2_754
C93 C90 O90 112.0(18) 2_754 2_754
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 C5 2.223(3) .
Zr1 C1 2.228(3) .
Zr1 C28 2.295(3) .
Zr1 C9 2.297(3) .
Zr1 N2 2.510(3) .
Zr1 N1 2.540(3) .
Si1 C1 1.858(4) .
Si1 C3 1.879(4) .
Si1 C2 1.881(4) .
Si1 C4 1.896(4) .
Si2 C8 1.856(4) .
Si2 C5 1.863(3) .
Si2 C7 1.866(4) .
Si2 C6 1.875(4) .
O1 C10 1.386(4) .
O1 C15 1.425(4) .
O2 C11 1.367(4) .
O2 C15 1.437(4) .
O3 C29 1.384(5) .
O3 C34 1.434(4) .
O4 C30 1.375(5) .
O4 C34 1.409(6) .
O90 C92 1.20(2) .
O90 C91 1.300(15) .
O90 C92 1.40(2) 2_754
N1 C16 1.298(4) .
N1 C18 1.447(4) .
N2 C35 1.303(4) .
N2 C37 1.445(4) .
C9 C10 1.373(4) .
C9 C14 1.433(4) .
C10 C11 1.397(4) .
C11 C12 1.361(5) .
C12 C13 1.401(5) .
C13 C14 1.394(5) .
C14 C16 1.476(5) .
C16 C17 1.497(5) .
C18 C23 1.399(5) .
C18 C19 1.405(6) .
C19 C20 1.403(6) .
C19 C24 1.513(7) .
C20 C21 1.364(7) .
C21 C22 1.384(7) .
C22 C23 1.400(5) .
C23 C26 1.516(6) .
C24 C25B 1.254(12) .
C24 C25A 1.473(9) .
C26 C27A 1.413(9) .
C26 C27B 1.427(18) .
C28 C29 1.374(4) .
C28 C33 1.408(5) .
C29 C30 1.393(5) .
C30 C31 1.363(7) .
C31 C32 1.399(6) .
C32 C33 1.415(5) .
C33 C35 1.478(5) .
C35 C36 1.504(5) .
C37 C38 1.400(5) .
C37 C42 1.400(5) .
C38 C39 1.393(5) .
C38 C43 1.527(6) .
C39 C40 1.365(6) .
C40 C41 1.363(6) .
C41 C42 1.406(4) .
C42 C45 1.508(5) .
C43 C44B 1.350(11) .
C43 C44A 1.441(8) .
C45 C46A 1.442(8) .
C45 C46B 1.445(14) .
C91 C90 1.41(2) .
C91 C91 1.55(3) 2_754
C93 C92 1.32(3) .
