#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:19:13 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179104 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/66/4306637.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_4306637
loop_
_publ_author_name
'Lihua Liu'
'Lev N. Zakharov'
'James A. Golen'
'Arnold L. Rheingold'
'Tracy A. Hanna'
_publ_section_title
;
Synthesis and Characterization of Bismuth(III) and Antimony(III) Calixarene
Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11143
_journal_page_last               11153
_journal_paper_doi               10.1021/ic801445m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C74 H112 Bi2 Cl4 Li2 O10'
_chemical_formula_weight         1735.28
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                114.8660(10)
_cell_angle_beta                 111.9260(10)
_cell_angle_gamma                90.1240(10)
_cell_formula_units_Z            1
_cell_length_a                   12.7418(8)
_cell_length_b                   13.1653(8)
_cell_length_c                   13.6265(9)
_cell_measurement_reflns_used    5475
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.82
_cell_volume                     1889.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'CCD area detector Bruker Apex'
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13757
_diffrn_reflns_theta_full        28.17
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    4.847
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.674
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         8510
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0295
_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)+(0.0477P)²+0.5154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                7869
_reflns_number_total             8510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801445m_si_001_7.cif
_cod_data_source_block           tcu56
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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               4306637
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.051360(9) 1.018769(9) 0.160410(10) 0.02721(5) Uani 1 1 d . . .
Cl1 Cl 0.22265(11) 0.91779(11) 0.26210(12) 0.0573(3) Uani 1 1 d . . .
Cl2 Cl -0.05549(10) 1.09872(10) 0.29961(10) 0.0505(3) Uani 1 1 d . . .
O1 O 0.07355(19) 0.94116(19) -0.0202(2) 0.0268(5) Uani 1 1 d . . .
O2 O 0.0685(2) 1.1369(2) -0.0714(2) 0.0315(5) Uani 1 1 d . . .
O3 O 0.3019(3) 0.8848(3) 0.5164(3) 0.0664(10) Uani 1 1 d . . .
O4 O 0.2470(4) 0.6651(3) 0.2621(4) 0.0767(12) Uani 1 1 d . . .
O5 O 0.0500(3) 0.7654(3) 0.3299(3) 0.0624(9) Uani 1 1 d . . .
Li1 Li 0.2034(7) 0.8030(7) 0.3481(7) 0.0533(18) Uani 1 1 d . . .
C1 C 0.1316(3) 0.7616(3) -0.0724(3) 0.0280(7) Uani 1 1 d . . .
C2 C 0.2145(3) 0.6980(3) -0.0932(3) 0.0316(7) Uani 1 1 d . . .
H2A H 0.1988 0.6192 -0.1182 0.038 Uiso 1 1 calc R . .
C3 C 0.3197(3) 0.7464(3) -0.0784(3) 0.0322(7) Uani 1 1 d . . .
C4 C 0.3396(3) 0.8642(3) -0.0406(3) 0.0322(7) Uani 1 1 d . . .
H4A H 0.4110 0.8993 -0.0278 0.039 Uiso 1 1 calc R . .
C5 C 0.2592(3) 0.9308(3) -0.0215(3) 0.0271(7) Uani 1 1 d . . .
C6 C 0.1542(3) 0.8778(3) -0.0379(3) 0.0257(6) Uani 1 1 d . . .
C7 C 0.4106(3) 0.6769(3) -0.1055(4) 0.0396(9) Uani 1 1 d . . .
C8 C 0.3706(4) 0.5494(4) -0.1516(5) 0.0538(12) Uani 1 1 d . . .
H8A H 0.2996 0.5220 -0.2230 0.081 Uiso 1 1 calc R . .
H8B H 0.3574 0.5371 -0.0914 0.081 Uiso 1 1 calc R . .
H8C H 0.4294 0.5083 -0.1695 0.081 Uiso 1 1 calc R . .
C9 C 0.5229(4) 0.7177(4) 0.0077(4) 0.0577(13) Uani 1 1 d . . .
H9A H 0.5498 0.7985 0.0382 0.087 Uiso 1 1 calc R . .
H9B H 0.5809 0.6757 -0.0109 0.087 Uiso 1 1 calc R . .
H9C H 0.5086 0.7048 0.0670 0.087 Uiso 1 1 calc R . .
C10 C 0.4360(4) 0.6933(4) -0.1988(4) 0.0506(11) Uani 1 1 d . . .
H10A H 0.4611 0.7739 -0.1711 0.076 Uiso 1 1 calc R . .
H10B H 0.3667 0.6643 -0.2721 0.076 Uiso 1 1 calc R . .
H10C H 0.4962 0.6524 -0.2128 0.076 Uiso 1 1 calc R . .
C11 C 0.2786(3) 1.0555(3) 0.0052(3) 0.0322(7) Uani 1 1 d . . .
H11A H 0.3617 1.0822 0.0373 0.039 Uiso 1 1 calc R . .
H11C H 0.2436 1.0591 -0.0704 0.039 Uiso 1 1 calc R . .
C12 C 0.2336(3) 1.1395(3) 0.0899(3) 0.0300(7) Uani 1 1 d . . .
C13 C 0.2947(3) 1.1816(3) 0.2122(3) 0.0339(8) Uani 1 1 d . . .
H13A H 0.3643 1.1577 0.2408 0.041 Uiso 1 1 calc R . .
C14 C 0.2567(3) 1.2580(3) 0.2942(3) 0.0341(8) Uani 1 1 d . . .
C15 C 0.1533(3) 1.2926(3) 0.2485(3) 0.0329(7) Uani 1 1 d . . .
H15A H 0.1260 1.3440 0.3018 0.039 Uiso 1 1 calc R . .
C16 C 0.0892(3) 1.2540(3) 0.1270(3) 0.0299(7) Uani 1 1 d . . .
C17 C 0.1308(3) 1.1777(3) 0.0474(3) 0.0275(7) Uani 1 1 d . . .
C18 C 0.3236(3) 1.3034(4) 0.4288(4) 0.0441(10) Uani 1 1 d . . .
C19 C 0.4371(5) 1.2614(6) 0.4605(5) 0.089(2) Uani 1 1 d . . .
H19A H 0.4762 1.2916 0.5461 0.134 Uiso 1 1 calc R . .
H19B H 0.4854 1.2870 0.4315 0.134 Uiso 1 1 calc R . .
H19C H 0.4219 1.1787 0.4241 0.134 Uiso 1 1 calc R . .
C20 C 0.3488(5) 1.4335(4) 0.4887(5) 0.0704(16) Uani 1 1 d . . .
H20A H 0.3908 1.4620 0.5738 0.106 Uiso 1 1 calc R . .
H20B H 0.2768 1.4612 0.4723 0.106 Uiso 1 1 calc R . .
H20C H 0.3947 1.4599 0.4581 0.106 Uiso 1 1 calc R . .
C21 C 0.2527(5) 1.2634(6) 0.4792(5) 0.0769(18) Uani 1 1 d . . .
H21A H 0.2959 1.2924 0.5641 0.115 Uiso 1 1 calc R . .
H21B H 0.2362 1.1807 0.4417 0.115 Uiso 1 1 calc R . .
H21C H 0.1810 1.2916 0.4637 0.115 Uiso 1 1 calc R . .
C22 C -0.0207(3) 1.2952(3) 0.0823(4) 0.0324(7) Uani 1 1 d . . .
H22A H -0.0340 1.2869 0.0035 0.039 Uiso 1 1 calc R . .
H22C H -0.0081 1.3769 0.1347 0.039 Uiso 1 1 calc R . .
C23 C 0.3042(5) 0.8585(6) 0.6092(5) 0.0717(15) Uani 1 1 d . . .
H23A H 0.3411 0.7927 0.6061 0.086 Uiso 1 1 calc R . .
H23B H 0.2258 0.8411 0.6014 0.086 Uiso 1 1 calc R . .
C24 C 0.3716(7) 0.9619(7) 0.7225(6) 0.095(2) Uani 1 1 d . . .
H24A H 0.3201 1.0030 0.7569 0.114 Uiso 1 1 calc R . .
H24B H 0.4270 0.9406 0.7798 0.114 Uiso 1 1 calc R . .
C25 C 0.4315(7) 1.0330(7) 0.6950(6) 0.106(3) Uani 1 1 d . . .
H25A H 0.5143 1.0328 0.7266 0.127 Uiso 1 1 calc R . .
H25B H 0.4199 1.1117 0.7302 0.127 Uiso 1 1 calc R . .
C26 C 0.3835(6) 0.9854(6) 0.5661(6) 0.0833(19) Uani 1 1 d . . .
H26A H 0.3462 1.0408 0.5413 0.100 Uiso 1 1 calc R . .
H26B H 0.4451 0.9677 0.5384 0.100 Uiso 1 1 calc R . .
C27 C 0.2508(6) 0.5669(5) 0.2783(7) 0.0775(17) Uani 1 1 d . . .
H27A H 0.1727 0.5279 0.2524 0.093 Uiso 1 1 calc R . .
H27B H 0.2945 0.5866 0.3623 0.093 Uiso 1 1 calc R . .
C28 C 0.3078(7) 0.4931(6) 0.2061(9) 0.104(3) Uani 1 1 d . . .
H28A H 0.3895 0.5012 0.2550 0.124 Uiso 1 1 calc R . .
H28B H 0.2706 0.4129 0.1674 0.124 Uiso 1 1 calc R . .
C29 C 0.2940(13) 0.5340(9) 0.1188(9) 0.171(5) Uani 1 1 d . . .
H29A H 0.3634 0.5325 0.1035 0.205 Uiso 1 1 calc R . .
H29B H 0.2282 0.4860 0.0439 0.205 Uiso 1 1 calc R . .
C30 C 0.2761(15) 0.6421(10) 0.1656(11) 0.211(8) Uani 1 1 d . . .
H30A H 0.2137 0.6534 0.1043 0.254 Uiso 1 1 calc R . .
H30B H 0.3460 0.6956 0.1924 0.254 Uiso 1 1 calc R . .
C31 C -0.0405(6) 0.6869(6) 0.2206(6) 0.089(2) Uani 1 1 d . . .
H31A H -0.0427 0.6096 0.2136 0.107 Uiso 1 1 calc R . .
H31B H -0.0291 0.6864 0.1532 0.107 Uiso 1 1 calc R . .
C32 C -0.1475(7) 0.7256(11) 0.2228(10) 0.144(4) Uani 1 1 d . . .
H32A H -0.1835 0.7469 0.1586 0.173 Uiso 1 1 calc R . .
H32B H -0.2015 0.6640 0.2107 0.173 Uiso 1 1 calc R . .
C33 C -0.1227(7) 0.8207(9) 0.3337(11) 0.130(3) Uani 1 1 d . . .
H33A H -0.1517 0.7996 0.3812 0.156 Uiso 1 1 calc R . .
H33B H -0.1590 0.8827 0.3222 0.156 Uiso 1 1 calc R . .
C34 C 0.0033(6) 0.8567(6) 0.3937(6) 0.0801(18) Uani 1 1 d . . .
H34A H 0.0266 0.9270 0.3925 0.096 Uiso 1 1 calc R . .
H34B H 0.0309 0.8705 0.4765 0.096 Uiso 1 1 calc R . .
C1S C 0.0354(11) 0.5806(10) 0.4845(10) 0.156(4) Uiso 1 1 d D . .
H1SA H -0.0220 0.6300 0.4841 0.188 Uiso 1 1 calc R . .
H1SB H 0.1021 0.6203 0.4869 0.188 Uiso 1 1 calc R . .
C2S C 0.0704(7) 0.5732(7) 0.5892(7) 0.097(2) Uiso 1 1 d D . .
H2SA H 0.0907 0.6521 0.6516 0.117 Uiso 1 1 calc R . .
H2SB H 0.1429 0.5450 0.5994 0.117 Uiso 1 1 calc R . .
C3S C 0.0090(10) 0.5130(8) 0.6193(10) 0.138(3) Uiso 1 1 d D . .
H3SA H 0.0592 0.4973 0.6839 0.166 Uiso 1 1 calc R . .
H3SB H -0.0507 0.5518 0.6402 0.166 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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
O2 Bi1 O1 84.30(9) 2_575 2_575 ?
O2 Bi1 O1 81.68(8) 2_575 . ?
O1 Bi1 O1 65.83(9) 2_575 . ?
O2 Bi1 Cl2 87.35(7) 2_575 . ?
O1 Bi1 Cl2 93.09(6) 2_575 . ?
O1 Bi1 Cl2 156.99(6) . . ?
O2 Bi1 Cl1 89.90(7) 2_575 . ?
O1 Bi1 Cl1 158.67(7) 2_575 . ?
O1 Bi1 Cl1 93.05(6) . . ?
Cl2 Bi1 Cl1 107.17(4) . . ?
Li1 Cl1 Bi1 126.0(2) . . ?
C6 O1 Bi1 122.8(2) . 2_575 ?
C6 O1 Bi1 123.0(2) . . ?
Bi1 O1 Bi1 114.17(9) 2_575 . ?
C17 O2 Bi1 117.17(19) . 2_575 ?
C26 O3 C23 109.4(4) . . ?
C26 O3 Li1 122.7(4) . . ?
C23 O3 Li1 127.8(4) . . ?
C27 O4 C30 107.0(5) . . ?
C27 O4 Li1 127.2(4) . . ?
C30 O4 Li1 125.7(5) . . ?
C31 O5 C34 109.3(5) . . ?
C31 O5 Li1 123.8(5) . . ?
C34 O5 Li1 116.9(4) . . ?
O5 Li1 O4 108.1(4) . . ?
O5 Li1 O3 108.4(4) . . ?
O4 Li1 O3 115.3(5) . . ?
O5 Li1 Cl1 114.5(4) . . ?
O4 Li1 Cl1 103.4(4) . . ?
O3 Li1 Cl1 107.3(4) . . ?
C2 C1 C6 118.5(3) . . ?
C2 C1 C22 120.0(3) . 2_575 ?
C6 C1 C22 121.4(3) . 2_575 ?
C1 C2 C3 122.5(3) . . ?
C2 C3 C4 116.9(3) . . ?
C2 C3 C7 123.3(3) . . ?
C4 C3 C7 119.7(3) . . ?
C5 C4 C3 122.9(3) . . ?
C4 C5 C6 117.9(3) . . ?
C4 C5 C11 121.2(3) . . ?
C6 C5 C11 120.6(3) . . ?
O1 C6 C1 119.7(3) . . ?
O1 C6 C5 119.1(3) . . ?
C1 C6 C5 121.2(3) . . ?
C10 C7 C8 108.4(4) . . ?
C10 C7 C3 109.7(3) . . ?
C8 C7 C3 111.9(3) . . ?
C10 C7 C9 108.6(4) . . ?
C8 C7 C9 108.2(4) . . ?
C3 C7 C9 109.9(3) . . ?
C12 C11 C5 118.4(3) . . ?
C13 C12 C17 118.5(3) . . ?
C13 C12 C11 120.3(3) . . ?
C17 C12 C11 121.2(3) . . ?
C12 C13 C14 122.7(3) . . ?
C15 C14 C13 117.0(3) . . ?
C15 C14 C18 120.4(3) . . ?
C13 C14 C18 122.6(3) . . ?
C16 C15 C14 122.7(3) . . ?
C15 C16 C17 118.5(3) . . ?
C15 C16 C22 120.7(3) . . ?
C17 C16 C22 120.8(3) . . ?
O2 C17 C16 119.6(3) . . ?
O2 C17 C12 119.8(3) . . ?
C16 C17 C12 120.5(3) . . ?
C19 C18 C21 107.2(5) . . ?
C19 C18 C20 108.8(4) . . ?
C21 C18 C20 108.7(5) . . ?
C19 C18 C14 112.2(4) . . ?
C21 C18 C14 110.2(3) . . ?
C20 C18 C14 109.6(4) . . ?
C16 C22 C1 118.6(3) . 2_575 ?
O3 C23 C24 105.9(5) . . ?
C25 C24 C23 107.1(5) . . ?
C24 C25 C26 106.9(6) . . ?
O3 C26 C25 108.6(6) . . ?
O4 C27 C28 106.6(5) . . ?
C29 C28 C27 103.9(6) . . ?
C30 C29 C28 106.4(7) . . ?
C29 C30 O4 111.1(8) . . ?
O5 C31 C32 106.3(7) . . ?
C33 C32 C31 109.2(7) . . ?
C32 C33 C34 106.7(7) . . ?
O5 C34 C33 106.6(6) . . ?
C3S C1S C2S 120.6(11) 2_566 . ?
C1S C2S C3S 127.4(9) . . ?
C1S C3S C2S 97.8(10) 2_566 . ?
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
Bi1 O2 2.125(2) 2_575 ?
Bi1 O1 2.245(2) 2_575 ?
Bi1 O1 2.364(2) . ?
Bi1 Cl2 2.6106(10) . ?
Bi1 Cl1 2.7847(11) . ?
Cl1 Li1 2.328(8) . ?
O1 C6 1.352(4) . ?
O1 Bi1 2.245(2) 2_575 ?
O2 C17 1.359(4) . ?
O2 Bi1 2.125(2) 2_575 ?
O3 C26 1.417(7) . ?
O3 C23 1.436(6) . ?
O3 Li1 1.940(9) . ?
O4 C27 1.398(6) . ?
O4 C30 1.410(8) . ?
O4 Li1 1.918(9) . ?
O5 C31 1.426(7) . ?
O5 C34 1.437(7) . ?
O5 Li1 1.913(9) . ?
C1 C2 1.386(5) . ?
C1 C6 1.391(5) . ?
C1 C22 1.531(4) 2_575 ?
C2 C3 1.389(5) . ?
C3 C4 1.401(5) . ?
C3 C7 1.535(5) . ?
C4 C5 1.377(5) . ?
C5 C6 1.403(4) . ?
C5 C11 1.523(5) . ?
C7 C10 1.518(6) . ?
C7 C8 1.531(6) . ?
C7 C9 1.538(6) . ?
C11 C12 1.518(5) . ?
C12 C13 1.394(5) . ?
C12 C17 1.409(5) . ?
C13 C14 1.399(5) . ?
C14 C15 1.399(5) . ?
C14 C18 1.535(5) . ?
C15 C16 1.395(5) . ?
C16 C17 1.407(5) . ?
C16 C22 1.508(5) . ?
C18 C19 1.524(7) . ?
C18 C21 1.526(7) . ?
C18 C20 1.526(6) . ?
C22 C1 1.531(4) 2_575 ?
C23 C24 1.487(9) . ?
C24 C25 1.450(10) . ?
C25 C26 1.457(9) . ?
C27 C28 1.474(9) . ?
C28 C29 1.455(12) . ?
C29 C30 1.354(11) . ?
C31 C32 1.463(11) . ?
C32 C33 1.414(13) . ?
C33 C34 1.470(10) . ?
C1S C3S 1.331(10) 2_566 ?
C1S C2S 1.374(11) . ?
C2S C3S 1.384(9) . ?
C3S C1S 1.331(10) 2_566 ?
