#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:57:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179137 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/99/4309953.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_4309953
loop_
_publ_author_name
'Mohamed M. Ibrahim'
'Jan Seebacher'
'Gunther Steinfeld'
'Heinrich Vahrenkamp'
_publ_section_title
;
Tris(thioimidazolyl)borate-Zinc-Thiolate Complexes for the Modeling of
Biological Thiolate Alkylations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8531
_journal_page_last               8538
_journal_paper_doi               10.1021/ic0508270
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C38 H51 B N6 O3 S4 Zn'
_chemical_formula_weight         844.27
_chemical_melting_point          281
_chemical_name_common            S3ZnSEt
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   13.335(2)
_cell_length_b                   17.244(3)
_cell_length_c                   36.902(5)
_cell_measurement_temperature    183(2)
_cell_volume                     8486(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.775
_diffrn_measured_fraction_theta_max 0.775
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            30869
_diffrn_reflns_theta_full        29.54
_diffrn_reflns_theta_max         29.54
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         9186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0466
_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)+(0.0660P)²+7.4473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                6135
_reflns_number_total             9186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0508270si20050523_114753_01.cif
_cod_data_source_block           mohamem
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309953
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.71501(2) 0.130382(19) 0.128760(11) 0.02946(12) Uani 1 1 d . . .
S1 S 0.63006(5) 0.06687(5) 0.08010(2) 0.0313(2) Uani 1 1 d . . .
S2 S 0.87923(5) 0.14820(4) 0.10520(3) 0.0305(2) Uani 1 1 d . . .
S3 S 0.73000(6) 0.03545(4) 0.17530(2) 0.0308(2) Uani 1 1 d . . .
S4 S 0.63530(6) 0.23818(5) 0.14903(3) 0.0435(3) Uani 1 1 d . . .
N1 N 0.74855(19) 0.06539(15) 0.02042(8) 0.0312(6) Uani 1 1 d . . .
N2 N 1.01522(17) 0.07598(14) 0.14797(8) 0.0284(6) Uani 1 1 d . . .
N3 N 0.62063(18) -0.09285(15) 0.15991(8) 0.0316(6) Uani 1 1 d . . .
N4 N 0.81033(17) -0.00583(14) 0.06420(8) 0.0278(6) Uani 1 1 d . . .
N5 N 0.91177(17) -0.00661(13) 0.12297(8) 0.0274(6) Uani 1 1 d . . .
N6 N 0.74029(18) -0.07511(13) 0.12080(8) 0.0260(6) Uani 1 1 d . . .
B1 B 0.8352(2) -0.05080(19) 0.09893(11) 0.0280(8) Uani 1 1 d . . .
H1 H 0.8688 -0.0999 0.0911 0.034 Uiso 1 1 calc R . .
O1 O 0.4761(4) 0.2764(2) 0.08506(16) 0.131(2) Uani 1 1 d . . .
H1A H 0.5227 0.2593 0.0981 0.196 Uiso 1 1 calc R . .
O2 O 0.6748(3) 0.0504(2) 0.26532(10) 0.0755(10) Uani 1 1 d . . .
H2 H 0.6744 0.0271 0.2453 0.113 Uiso 1 1 calc R . .
O3 O 0.8944(2) 0.08337(17) -0.07278(9) 0.0592(8) Uani 1 1 d . . .
H3 H 0.9239 0.1261 -0.0703 0.089 Uiso 1 1 calc R . .
C1 C 0.7324(2) 0.04036(17) 0.05486(10) 0.0283(7) Uani 1 1 d . . .
C2 C 0.8385(2) 0.0349(2) 0.00798(11) 0.0372(8) Uani 1 1 d . . .
H2A H 0.8679 0.0431 -0.0151 0.045 Uiso 1 1 calc R . .
C3 C 0.8758(2) -0.00859(19) 0.03492(10) 0.0356(8) Uani 1 1 d . . .
H3A H 0.9370 -0.0367 0.0341 0.043 Uiso 1 1 calc R . .
C4 C 0.6792(2) 0.10921(19) -0.00157(10) 0.0337(8) Uani 1 1 d . . .
C5 C 0.6812(3) 0.1897(2) 0.00013(11) 0.0417(9) Uani 1 1 d . . .
C6 C 0.6146(3) 0.2299(2) -0.02232(12) 0.0495(10) Uani 1 1 d . . .
H6A H 0.6134 0.2850 -0.0217 0.059 Uiso 1 1 calc R . .
C7 C 0.5510(3) 0.1913(2) -0.04519(12) 0.0493(10) Uani 1 1 d . . .
H7A H 0.5069 0.2198 -0.0604 0.059 Uiso 1 1 calc R . .
C8 C 0.5504(3) 0.1112(2) -0.04634(11) 0.0449(9) Uani 1 1 d . . .
H8A H 0.5057 0.0850 -0.0622 0.054 Uiso 1 1 calc R . .
C9 C 0.6150(2) 0.0687(2) -0.02432(10) 0.0371(8) Uani 1 1 d . . .
C10 C 0.6156(3) -0.0189(2) -0.02536(12) 0.0492(10) Uani 1 1 d . . .
H10A H 0.6653 -0.0386 -0.0081 0.074 Uiso 1 1 calc R . .
H10B H 0.6328 -0.0365 -0.0498 0.074 Uiso 1 1 calc R . .
H10C H 0.5490 -0.0385 -0.0188 0.074 Uiso 1 1 calc R . .
C11 C 0.7498(4) 0.2325(2) 0.02572(13) 0.0608(12) Uani 1 1 d . . .
H11A H 0.7908 0.1951 0.0392 0.091 Uiso 1 1 calc R . .
H11B H 0.7097 0.2631 0.0428 0.091 Uiso 1 1 calc R . .
H11C H 0.7937 0.2672 0.0119 0.091 Uiso 1 1 calc R . .
C12 C 0.9356(2) 0.06918(16) 0.12510(9) 0.0266(7) Uani 1 1 d . . .
C13 C 1.0407(2) 0.00360(18) 0.16100(10) 0.0333(8) Uani 1 1 d . . .
H13A H 1.0930 -0.0082 0.1776 0.040 Uiso 1 1 calc R . .
C14 C 0.9765(2) -0.04707(17) 0.14548(10) 0.0306(7) Uani 1 1 d . . .
H14A H 0.9759 -0.1015 0.1494 0.037 Uiso 1 1 calc R . .
C15 C 1.0696(2) 0.14683(17) 0.15491(10) 0.0313(8) Uani 1 1 d . . .
C16 C 1.1457(3) 0.16743(19) 0.13119(11) 0.0401(9) Uani 1 1 d . . .
C17 C 1.1993(3) 0.2348(2) 0.13882(13) 0.0496(11) Uani 1 1 d . . .
H17A H 1.2521 0.2505 0.1232 0.059 Uiso 1 1 calc R . .
C18 C 1.1766(3) 0.27884(19) 0.16890(12) 0.0467(10) Uani 1 1 d . . .
H18A H 1.2138 0.3247 0.1737 0.056 Uiso 1 1 calc R . .
C19 C 1.1002(3) 0.2571(2) 0.19210(12) 0.0440(9) Uani 1 1 d . . .
H19A H 1.0855 0.2880 0.2127 0.053 Uiso 1 1 calc R . .
C20 C 1.0446(2) 0.19011(19) 0.18541(10) 0.0367(8) Uani 1 1 d . . .
C21 C 0.9617(3) 0.1646(2) 0.21035(12) 0.0520(11) Uani 1 1 d . . .
H21A H 0.9317 0.1166 0.2011 0.078 Uiso 1 1 calc R . .
H21B H 0.9104 0.2051 0.2116 0.078 Uiso 1 1 calc R . .
H21C H 0.9890 0.1553 0.2346 0.078 Uiso 1 1 calc R . .
C22 C 1.1690(3) 0.1200(2) 0.09800(13) 0.0597(12) Uani 1 1 d . . .
H22A H 1.1240 0.0750 0.0970 0.090 Uiso 1 1 calc R . .
H22B H 1.2387 0.1021 0.0991 0.090 Uiso 1 1 calc R . .
H22C H 1.1593 0.1518 0.0763 0.090 Uiso 1 1 calc R . .
C23 C 0.6985(2) -0.04585(17) 0.15085(9) 0.0280(7) Uani 1 1 d . . .
C24 C 0.6128(2) -0.15193(18) 0.13489(10) 0.0349(8) Uani 1 1 d . . .
H24A H 0.5646 -0.1925 0.1348 0.042 Uiso 1 1 calc R . .
C25 C 0.6863(2) -0.14091(17) 0.11077(10) 0.0320(8) Uani 1 1 d . . .
H25A H 0.6995 -0.1726 0.0903 0.038 Uiso 1 1 calc R . .
C26 C 0.5583(2) -0.08335(19) 0.19156(11) 0.0390(9) Uani 1 1 d . . .
C27 C 0.5941(3) -0.1126(2) 0.22473(12) 0.0492(10) Uani 1 1 d . . .
C28 C 0.5334(3) -0.1014(3) 0.25486(13) 0.0669(14) Uani 1 1 d . . .
H28A H 0.5544 -0.1201 0.2779 0.080 Uiso 1 1 calc R . .
C29 C 0.4429(4) -0.0635(3) 0.25163(16) 0.0749(16) Uani 1 1 d . . .
H29A H 0.4030 -0.0553 0.2726 0.090 Uiso 1 1 calc R . .
C30 C 0.4095(3) -0.0377(3) 0.21899(17) 0.0666(15) Uani 1 1 d . . .
H30A H 0.3458 -0.0132 0.2174 0.080 Uiso 1 1 calc R . .
C31 C 0.4674(3) -0.0466(2) 0.18773(13) 0.0485(10) Uani 1 1 d . . .
C32 C 0.4310(3) -0.0188(3) 0.15159(15) 0.0679(14) Uani 1 1 d . . .
H32A H 0.4812 -0.0308 0.1330 0.102 Uiso 1 1 calc R . .
H32B H 0.4203 0.0374 0.1525 0.102 Uiso 1 1 calc R . .
H32C H 0.3678 -0.0447 0.1456 0.102 Uiso 1 1 calc R . .
C33 C 0.6931(3) -0.1527(3) 0.22745(14) 0.0610(12) Uani 1 1 d . . .
H33A H 0.7045 -0.1689 0.2526 0.092 Uiso 1 1 calc R . .
H33B H 0.7465 -0.1171 0.2199 0.092 Uiso 1 1 calc R . .
H33C H 0.6932 -0.1983 0.2116 0.092 Uiso 1 1 calc R . .
C34 C 0.5447(5) 0.1988(4) 0.1816(2) 0.153(4) Uani 1 1 d . . .
H34A H 0.5487 0.1416 0.1799 0.183 Uiso 1 1 calc R . .
H34B H 0.5690 0.2130 0.2061 0.183 Uiso 1 1 calc R . .
C35 C 0.4513(4) 0.2167(5) 0.1805(2) 0.138(3) Uani 1 1 d . . .
H35A H 0.4152 0.1886 0.1995 0.207 Uiso 1 1 calc R . .
H35B H 0.4237 0.2024 0.1568 0.207 Uiso 1 1 calc R . .
H35C H 0.4435 0.2726 0.1842 0.207 Uiso 1 1 calc R . .
C36 C 0.4431(4) 0.2192(3) 0.06268(18) 0.096(2) Uani 1 1 d . . .
H36A H 0.4250 0.1735 0.0771 0.144 Uiso 1 1 calc R . .
H36B H 0.4964 0.2054 0.0456 0.144 Uiso 1 1 calc R . .
H36C H 0.3842 0.2374 0.0493 0.144 Uiso 1 1 calc R . .
C37 C 0.7339(4) 0.1183(3) 0.26249(18) 0.0823(18) Uani 1 1 d . . .
H37A H 0.7425 0.1414 0.2866 0.123 Uiso 1 1 calc R . .
H37B H 0.7004 0.1556 0.2465 0.123 Uiso 1 1 calc R . .
H37C H 0.7997 0.1051 0.2524 0.123 Uiso 1 1 calc R . .
C38 C 0.8032(3) 0.0951(3) -0.09039(15) 0.0695(14) Uani 1 1 d . . .
H38A H 0.7656 0.1361 -0.0780 0.104 Uiso 1 1 calc R . .
H38B H 0.7642 0.0469 -0.0900 0.104 Uiso 1 1 calc R . .
H38C H 0.8157 0.1104 -0.1156 0.104 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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
S4 Zn1 S2 116.52(3) . . ?
S4 Zn1 S3 111.40(4) . . ?
S2 Zn1 S3 105.99(3) . . ?
S4 Zn1 S1 113.67(4) . . ?
S2 Zn1 S1 102.79(3) . . ?
S3 Zn1 S1 105.47(3) . . ?
C1 S1 Zn1 98.81(11) . . ?
C12 S2 Zn1 98.28(10) . . ?
C23 S3 Zn1 99.30(12) . . ?
C34 S4 Zn1 102.8(2) . . ?
C1 N1 C2 109.0(3) . . ?
C1 N1 C4 126.2(3) . . ?
C2 N1 C4 124.5(3) . . ?
C12 N2 C13 109.3(2) . . ?
C12 N2 C15 125.1(2) . . ?
C13 N2 C15 125.5(3) . . ?
C23 N3 C24 109.5(3) . . ?
C23 N3 C26 124.9(3) . . ?
C24 N3 C26 125.6(3) . . ?
C1 N4 C3 107.7(3) . . ?
C1 N4 B1 132.6(3) . . ?
C3 N4 B1 119.8(3) . . ?
C12 N5 C14 107.8(2) . . ?
C12 N5 B1 131.7(3) . . ?
C14 N5 B1 120.3(2) . . ?
C23 N6 C25 108.2(3) . . ?
C23 N6 B1 131.7(3) . . ?
C25 N6 B1 120.1(3) . . ?
N4 B1 N5 111.8(2) . . ?
N4 B1 N6 113.1(2) . . ?
N5 B1 N6 111.7(3) . . ?
N4 C1 N1 107.7(3) . . ?
N4 C1 S1 129.0(3) . . ?
N1 C1 S1 123.3(2) . . ?
C3 C2 N1 106.7(3) . . ?
C2 C3 N4 108.9(3) . . ?
C9 C4 C5 122.8(3) . . ?
C9 C4 N1 118.2(3) . . ?
C5 C4 N1 119.1(3) . . ?
C4 C5 C6 117.2(3) . . ?
C4 C5 C11 121.8(3) . . ?
C6 C5 C11 120.9(3) . . ?
C7 C6 C5 121.1(4) . . ?
C6 C7 C8 120.6(4) . . ?
C7 C8 C9 120.3(3) . . ?
C4 C9 C8 118.0(3) . . ?
C4 C9 C10 121.0(3) . . ?
C8 C9 C10 121.0(3) . . ?
N5 C12 N2 107.7(2) . . ?
N5 C12 S2 129.8(2) . . ?
N2 C12 S2 122.5(2) . . ?
C14 C13 N2 106.4(3) . . ?
C13 C14 N5 108.9(3) . . ?
C16 C15 C20 123.3(3) . . ?
C16 C15 N2 118.2(3) . . ?
C20 C15 N2 118.5(3) . . ?
C15 C16 C17 117.5(4) . . ?
C15 C16 C22 121.7(3) . . ?
C17 C16 C22 120.8(3) . . ?
C18 C17 C16 120.6(4) . . ?
C17 C18 C19 120.8(3) . . ?
C18 C19 C20 120.4(4) . . ?
C15 C20 C19 117.4(3) . . ?
C15 C20 C21 120.9(3) . . ?
C19 C20 C21 121.6(4) . . ?
N6 C23 N3 107.3(3) . . ?
N6 C23 S3 129.8(2) . . ?
N3 C23 S3 122.9(2) . . ?
C25 C24 N3 106.5(3) . . ?
C24 C25 N6 108.5(3) . . ?
C31 C26 C27 123.6(4) . . ?
C31 C26 N3 118.5(4) . . ?
C27 C26 N3 118.0(3) . . ?
C28 C27 C26 116.7(4) . . ?
C28 C27 C33 121.7(4) . . ?
C26 C27 C33 121.6(4) . . ?
C29 C28 C27 120.5(5) . . ?
C30 C29 C28 121.3(4) . . ?
C29 C30 C31 121.0(4) . . ?
C26 C31 C30 117.0(4) . . ?
C26 C31 C32 121.7(4) . . ?
C30 C31 C32 121.4(4) . . ?
C35 C34 S4 121.9(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S4 2.2682(9) . ?
Zn1 S2 2.3761(9) . ?
Zn1 S3 2.3810(10) . ?
Zn1 S1 2.3888(9) . ?
S1 C1 1.715(3) . ?
S2 C12 1.721(3) . ?
S3 C23 1.719(3) . ?
S4 C34 1.835(5) . ?
N1 C1 1.359(4) . ?
N1 C2 1.388(4) . ?
N1 C4 1.444(4) . ?
N2 C12 1.361(4) . ?
N2 C13 1.380(4) . ?
N2 C15 1.443(4) . ?
N3 C23 1.359(4) . ?
N3 C24 1.379(4) . ?
N3 C26 1.442(4) . ?
N4 C1 1.354(4) . ?
N4 C3 1.390(4) . ?
N4 B1 1.534(5) . ?
N5 C12 1.347(4) . ?
N5 C14 1.387(4) . ?
N5 B1 1.552(4) . ?
N6 C23 1.340(4) . ?
N6 C25 1.394(4) . ?
N6 B1 1.559(4) . ?
O1 C36 1.359(6) . ?
O2 C37 1.416(5) . ?
O3 C38 1.394(5) . ?
C2 C3 1.340(5) . ?
C4 C9 1.388(5) . ?
C4 C5 1.390(5) . ?
C5 C6 1.398(5) . ?
C5 C11 1.508(5) . ?
C6 C7 1.370(6) . ?
C7 C8 1.381(5) . ?
C8 C9 1.393(5) . ?
C9 C10 1.512(5) . ?
C13 C14 1.350(4) . ?
C15 C16 1.387(5) . ?
C15 C20 1.391(5) . ?
C16 C17 1.392(5) . ?
C16 C22 1.505(6) . ?
C17 C18 1.379(6) . ?
C18 C19 1.382(5) . ?
C19 C20 1.395(5) . ?
C20 C21 1.505(5) . ?
C24 C25 1.338(5) . ?
C26 C31 1.375(5) . ?
C26 C27 1.407(6) . ?
C27 C28 1.389(6) . ?
C27 C33 1.494(6) . ?
C28 C29 1.378(7) . ?
C29 C30 1.359(7) . ?
C30 C31 1.397(6) . ?
C31 C32 1.498(7) . ?
C34 C35 1.284(7) . ?
