#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:26:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180262 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/48/7114843.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_7114843
loop_
_publ_author_name
'Sureshan, Kana M.'
'Shashidhar, Mysore S.'
'Gonnade, Rajesh G.'
'Puranik, Vedavati G.'
'Bhadbhade, Mohan M.'
_publ_section_title
;
 A highly selective host--guest system formed and stabilized due to
 concerted halogen‥oxygen and C-H‥O non-bonded interactions:
 X-ray structures of racemic 1,2,3,4,5-penta-O-benzoyl-6-O-tosyl
 myo-inositol--dihalomethane (CH2X2, X = Cl and Br) inclusion complexes
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              881
_journal_paper_doi               10.1039/b101394g
_journal_year                    2001
_chemical_formula_moiety         'C48.5 H39 Br O13 S'
_chemical_formula_sum            'C48.5 H39 Br O13 S'
_chemical_formula_weight         941.77
_chemical_name_common            myo-inositol
_chemical_name_systematic
;
1,2,3,4,5-penta-o-benzoyl-6-o-tosyl myo-inositol-dibromomethane
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 105.9980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.9267(17)
_cell_length_b                   11.7160(8)
_cell_length_c                   30.874(2)
_cell_measurement_reflns_used    2348
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      1.55
_cell_volume                     9362.7(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP32 and PLATON-97'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            26695
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.709
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         6718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1420P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2172
_refine_ls_wR_factor_ref         0.2329
_reflns_number_gt                4006
_reflns_number_total             6718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101394g.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'multiscan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1420P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1420P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7114843
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_calc_flag
_atom_site_refinement_flags
Br1 Br 0.05180(4) 0.53897(8) 0.23637(4) 0.1312(5) Uani 1 d .
S1 S 0.17596(5) 0.34945(14) 0.05819(5) 0.0638(4) Uani 1 d .
O1 O -0.05609(12) 0.2605(3) 0.10225(11) 0.0486(8) Uani 1 d .
O2 O -0.06942(14) 0.4095(4) 0.14319(13) 0.0695(10) Uani 1 d .
O3 O 0.04934(12) 0.2141(2) 0.13745(9) 0.0438(8) Uani 1 d .
O4 O 0.0379(2) 0.2310(4) 0.20573(14) 0.116(2) Uani 1 d .
O5 O 0.12163(12) 0.3864(3) 0.14491(11) 0.0499(8) Uani 1 d .
O6 O 0.11549(17) 0.5717(4) 0.15857(16) 0.0963(15) Uani 1 d .
O7 O 0.11905(13) 0.3970(3) 0.05296(12) 0.0574(9) Uani 1 d .
O8 O 0.20984(16) 0.4350(4) 0.08138(16) 0.0970(15) Uani 1 d .
O9 O 0.17949(15) 0.2371(4) 0.07605(15) 0.0811(12) Uani 1 d .
O10 O 0.04038(13) 0.2684(3) -0.00587(10) 0.0489(8) Uani 1 d .
O11 O 0.01475(17) 0.4194(3) -0.05110(11) 0.0717(11) Uani 1 d .
O12 O -0.05620(12) 0.2678(3) 0.01176(10) 0.0505(9) Uani 1 d .
O13 O -0.0543(2) 0.0773(4) 0.00929(19) 0.140(3) Uani 1 d .
C1 C -0.01751(17) 0.3249(4) 0.08895(14) 0.0400(11) Uani 1 d .
H1 H -0.0301 0.4027 0.0811 0.048 Uiso 1 calc R
C2 C 0.03227(16) 0.3292(4) 0.12582(15) 0.0397(11) Uani 1 d .
H2 H 0.0270 0.3685 0.1522 0.048 Uiso 1 calc R
C3 C 0.07345(16) 0.3899(4) 0.10961(14) 0.0407(11) Uani 1 d .
H3 H 0.0632 0.4695 0.1024 0.049 Uiso 1 calc R
C4 C 0.08172(16) 0.3325(4) 0.06907(15) 0.0418(11) Uani 1 d .
H4 H 0.0944 0.2546 0.0767 0.050 Uiso 1 calc R
C5 C 0.03202(18) 0.3297(4) 0.03210(15) 0.0438(11) Uani 1 d .
H5 H 0.0205 0.4076 0.0231 0.053 Uiso 1 calc R
C6 C -0.00944(17) 0.2665(4) 0.04769(14) 0.0432(12) Uani 1 d .
H6 H 0.0015 0.1874 0.0551 0.052 Uiso 1 calc R
C7 C -0.07992(19) 0.3146(5) 0.13002(18) 0.0533(13) Uani 1 d .
C8 C -0.1190(2) 0.2406(5) 0.1418(2) 0.0659(16) Uani 1 d .
C9 C -0.1432(2) 0.1550(6) 0.1152(3) 0.094(2) Uani 1 d .
H9 H -0.1354 0.1402 0.0883 0.113 Uiso 1 calc R
C10 C -0.1794(3) 0.0890(7) 0.1276(5) 0.136(4) Uani 1 d .
H10 H -0.1967 0.0318 0.1084 0.163 Uiso 1 calc R
C11 C -0.1900(4) 0.1067(11) 0.1673(5) 0.147(5) Uani 1 d .
H11 H -0.2139 0.0610 0.1758 0.176 Uiso 1 calc R
C12 C -0.1657(3) 0.1907(12) 0.1945(4) 0.155(5) Uani 1 d .
H12 H -0.1726 0.2021 0.2220 0.186 Uiso 1 calc R
C13 C -0.1302(2) 0.2613(8) 0.1820(2) 0.106(3) Uani 1 d .
H13 H -0.1145 0.3212 0.2005 0.128 Uiso 1 calc R
C14 C 0.0504(2) 0.1742(5) 0.17850(17) 0.0576(14) Uani 1 d .
C15 C 0.06691(19) 0.0535(4) 0.18457(16) 0.0489(12) Uani 1 d .
C16 C 0.0694(2) 0.0033(5) 0.22519(19) 0.0716(16) Uani 1 d .
H16 H 0.0625 0.0460 0.2483 0.086 Uiso 1 calc R
C17 C 0.0822(3) -0.1114(6) 0.2319(2) 0.088(2) Uani 1 d .
H17 H 0.0843 -0.1454 0.2595 0.106 Uiso 1 calc R
C18 C 0.0918(2) -0.1744(5) 0.1978(2) 0.0735(17) Uani 1 d .
H18 H 0.0999 -0.2515 0.2022 0.088 Uiso 1 calc R
C19 C 0.0895(2) -0.1248(5) 0.1575(2) 0.0629(15) Uani 1 d .
H19 H 0.0963 -0.1678 0.1345 0.075 Uiso 1 calc R
C20 C 0.07703(19) -0.0103(4) 0.15073(18) 0.0542(13) Uani 1 d .
H20 H 0.0755 0.0235 0.1231 0.065 Uiso 1 calc R
C21 C 0.1388(2) 0.4854(5) 0.16738(17) 0.0528(13) Uani 1 d .
C22 C 0.18697(19) 0.4704(5) 0.20273(18) 0.0559(14) Uani 1 d .
C23 C 0.2031(3) 0.5518(7) 0.2339(3) 0.116(3) Uani 1 d .
H23 H 0.1835 0.6179 0.2318 0.140 Uiso 1 calc R
C24 C 0.2479(3) 0.5421(9) 0.2693(3) 0.123(3) Uani 1 d .
H24 H 0.2566 0.5986 0.2913 0.147 Uiso 1 calc R
C25 C 0.2773(3) 0.4531(8) 0.2713(3) 0.106(3) Uani 1 d .
H25 H 0.3068 0.4448 0.2954 0.127 Uiso 1 calc R
C26 C 0.2649(3) 0.3697(7) 0.2376(3) 0.123(3) Uani 1 d .
H26 H 0.2873 0.3094 0.2374 0.147 Uiso 1 calc R
C27 C 0.2185(3) 0.3792(6) 0.2044(2) 0.097(2) Uani 1 d .
H27 H 0.2087 0.3219 0.1828 0.117 Uiso 1 calc R
C28 C 0.1775(2) 0.3465(6) 0.0020(2) 0.0707(16) Uani 1 d .
C29 C 0.1790(4) 0.4473(8) -0.0202(3) 0.121(3) Uani 1 d .
H29 H 0.1789 0.5168 -0.0057 0.146 Uiso 1 calc R
C30 C 0.1808(4) 0.4438(12) -0.0653(4) 0.156(5) Uani 1 d .
H30 H 0.1817 0.5115 -0.0808 0.187 Uiso 1 calc R
C31 C 0.1813(3) 0.3405(15) -0.0868(3) 0.134(4) Uani 1 d .
C32 C 0.1787(3) 0.2448(11) -0.0638(4) 0.130(4) Uani 1 d .
H32 H 0.1779 0.1752 -0.0785 0.156 Uiso 1 calc R
C33 C 0.1771(3) 0.2441(7) -0.0203(3) 0.094(2) Uani 1 d .
H33 H 0.1758 0.1754 -0.0055 0.113 Uiso 1 calc R
C34 C 0.1831(4) 0.3353(13) -0.1353(3) 0.187(5) Uani 1 d .
H34C H 0.1816 0.2534 -0.1449 0.176 Uiso 1 d .
H34A H 0.1503 0.3740 -0.1565 0.176 Uiso 1 d .
H34B H 0.2134 0.3734 -0.1407 0.176 Uiso 1 d .
C35 C 0.02960(18) 0.3227(4) -0.04606(15) 0.0449(12) Uani 1 d .
C36 C 0.03758(18) 0.2480(4) -0.08181(16) 0.0469(12) Uani 1 d .
C37 C 0.0369(2) 0.2967(5) -0.12311(17) 0.0635(15) Uani 1 d .
H37 H 0.0308 0.3744 -0.1280 0.076 Uiso 1 calc R
C38 C 0.0456(3) 0.2281(6) -0.15685(19) 0.0782(18) Uani 1 d .
H38 H 0.0466 0.2600 -0.1842 0.094 Uiso 1 calc R
C39 C 0.0527(2) 0.1121(6) -0.1497(2) 0.0764(18) Uani 1 d .
H39 H 0.0580 0.0662 -0.1726 0.092 Uiso 1 calc R
C40 C 0.0521(2) 0.0636(5) -0.1095(2) 0.0654(15) Uani 1 d .
H40 H 0.0565 -0.0147 -0.1052 0.078 Uiso 1 calc R
C41 C 0.04503(19) 0.1313(4) -0.07592(17) 0.0545(13) Uani 1 d .
H41 H 0.0452 0.0986 -0.0484 0.065 Uiso 1 calc R
C42 C -0.0759(2) 0.1650(5) -0.00500(19) 0.0667(15) Uani 1 d .
C43 C -0.1237(2) 0.1728(5) -0.04163(17) 0.0583(14) Uani 1 d .
C44 C -0.1486(3) 0.0720(6) -0.0571(2) 0.085(2) Uani 1 d .
H44 H -0.1349 0.0031 -0.0442 0.102 Uiso 1 calc R
C45 C -0.1936(3) 0.0728(7) -0.0917(3) 0.111(3) Uani 1 d .
H45 H -0.2105 0.0047 -0.1020 0.133 Uiso 1 calc R
C46 C -0.2134(3) 0.1736(9) -0.1106(3) 0.119(3) Uani 1 d .
H46 H -0.2437 0.1747 -0.1340 0.142 Uiso 1 calc R
C47 C -0.1880(3) 0.2749(7) -0.0947(3) 0.100(2) Uani 1 d .
H47 H -0.2016 0.3437 -0.1078 0.120 Uiso 1 calc R
C48 C -0.1436(2) 0.2749(5) -0.06049(19) 0.0681(16) Uani 1 d .
H48 H -0.1270 0.3432 -0.0500 0.082 Uiso 1 calc R
C49 C 0.0000 0.4517(8) 0.2500 0.088(3) Uani 1 d S
H49A H -0.0156 0.4029 0.2245 0.106 Uiso 0.50 calc PR
H49B H 0.0156 0.4029 0.2755 0.106 Uiso 0.50 calc PR
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'
Br Br -0.2901 2.4595 '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'
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
O8 S1 O9 119.8(3) .
O8 S1 O7 105.7(2) .
O9 S1 O7 108.8(2) .
O8 S1 C28 109.2(3) .
O9 S1 C28 110.5(3) .
O7 S1 C28 101.0(2) .
C7 O1 C1 116.1(4) .
C14 O3 C2 119.0(4) .
C21 O5 C3 117.8(4) .
C4 O7 S1 121.3(3) .
C35 O10 C5 118.0(3) .
C42 O12 C6 116.9(4) .
O1 C1 C2 111.5(3) .
O1 C1 C6 106.7(3) .
C2 C1 C6 110.4(4) .
O3 C2 C1 108.4(3) .
O3 C2 C3 108.1(3) .
C1 C2 C3 110.3(3) .
O5 C3 C4 108.0(3) .
O5 C3 C2 108.9(3) .
C4 C3 C2 111.0(4) .
O7 C4 C3 109.3(3) .
O7 C4 C5 107.9(4) .
C3 C4 C5 109.9(4) .
O10 C5 C4 108.8(4) .
O10 C5 C6 107.9(4) .
C4 C5 C6 110.3(4) .
O12 C6 C1 110.4(4) .
O12 C6 C5 108.3(3) .
C1 C6 C5 109.5(4) .
O2 C7 O1 122.8(5) .
O2 C7 C8 125.4(5) .
O1 C7 C8 111.8(5) .
C9 C8 C13 119.4(6) .
C9 C8 C7 122.9(6) .
C13 C8 C7 117.7(6) .
C8 C9 C10 120.7(9) .
C11 C10 C9 120.5(10) .
C12 C11 C10 119.5(10) .
C11 C12 C13 121.1(11) .
C8 C13 C12 118.7(9) .
O4 C14 O3 122.3(5) .
O4 C14 C15 125.3(5) .
O3 C14 C15 112.3(4) .
C16 C15 C20 119.5(5) .
C16 C15 C14 117.7(5) .
C20 C15 C14 122.7(4) .
C15 C16 C17 119.9(5) .
C18 C17 C16 120.1(6) .
C19 C18 C17 120.2(5) .
C18 C19 C20 120.0(5) .
C15 C20 C19 120.3(5) .
O6 C21 O5 121.8(5) .
O6 C21 C22 125.6(5) .
O5 C21 C22 112.6(5) .
C23 C22 C27 117.3(6) .
C23 C22 C21 119.8(5) .
C27 C22 C21 122.8(5) .
C22 C23 C24 123.1(7) .
C25 C24 C23 119.2(7) .
C24 C25 C26 120.4(7) .
C27 C26 C25 118.5(7) .
C22 C27 C26 121.2(7) .
C29 C28 C33 119.8(7) .
C29 C28 S1 119.5(6) .
C33 C28 S1 120.8(5) .
C28 C29 C30 118.9(9) .
C31 C30 C29 120.4(10) .
C32 C31 C30 118.2(9) .
C32 C31 C34 120.7(14) .
C30 C31 C34 121.1(14) .
C31 C32 C33 123.3(10) .
C32 C33 C28 119.3(8) .
O11 C35 O10 122.9(4) .
O11 C35 C36 125.4(4) .
O10 C35 C36 111.7(4) .
C41 C36 C37 119.3(5) .
C41 C36 C35 122.3(4) .
C37 C36 C35 118.4(4) .
C38 C37 C36 119.2(5) .
C39 C38 C37 119.7(5) .
C40 C39 C38 121.2(5) .
C41 C40 C39 119.2(5) .
C40 C41 C36 121.4(5) .
O13 C42 O12 121.2(5) .
O13 C42 C43 124.8(5) .
O12 C42 C43 114.0(5) .
C48 C43 C44 120.3(5) .
C48 C43 C42 122.7(5) .
C44 C43 C42 117.0(5) .
C43 C44 C45 120.2(7) .
C46 C45 C44 119.7(7) .
C45 C46 C47 119.7(7) .
C48 C47 C46 121.0(7) .
C47 C48 C43 119.1(6) .
Br1 C49 Br1 113.7(5) 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C49 1.868(5) .
S1 O8 1.411(4) .
S1 O9 1.420(4) .
S1 O7 1.597(4) .
S1 C28 1.748(6) .
O1 C7 1.361(6) .
O1 C1 1.433(5) .
O2 C7 1.191(6) .
O3 C14 1.343(6) .
O3 C2 1.438(5) .
O4 C14 1.191(6) .
O5 C21 1.366(6) .
O5 C3 1.447(5) .
O6 C21 1.181(6) .
O7 C4 1.451(5) .
O10 C35 1.353(5) .
O10 C5 1.444(5) .
O11 C35 1.197(5) .
O12 C42 1.360(6) .
O12 C6 1.430(5) .
O13 C42 1.203(7) .
C1 C2 1.501(6) .
C1 C6 1.514(6) .
C2 C3 1.514(6) .
C3 C4 1.491(6) .
C4 C5 1.501(6) .
C5 C6 1.524(6) .
C7 C8 1.485(7) .
C8 C9 1.345(9) .
C8 C13 1.378(9) .
C9 C10 1.378(11) .
C10 C11 1.351(15) .
C11 C12 1.340(15) .
C12 C13 1.394(11) .
C14 C15 1.478(7) .
C15 C16 1.370(7) .
C15 C20 1.372(7) .
C16 C17 1.389(8) .
C17 C18 1.364(8) .
C18 C19 1.360(8) .
C19 C20 1.385(7) .
C21 C22 1.458(7) .
C22 C23 1.339(8) .
C22 C27 1.357(8) .
C23 C24 1.390(10) .
C24 C25 1.302(10) .
C25 C26 1.400(11) .
C26 C27 1.385(9) .
C28 C29 1.372(10) .
C28 C33 1.382(9) .
C29 C30 1.407(13) .
C30 C31 1.381(15) .
C31 C32 1.339(14) .
C31 C34 1.513(13) .
C32 C33 1.358(12) .
C35 C36 1.470(7) .
C36 C41 1.387(7) .
C36 C37 1.393(7) .
C37 C38 1.385(8) .
C38 C39 1.382(8) .
C39 C40 1.369(8) .
C40 C41 1.360(7) .
C42 C43 1.464(8) .
C43 C48 1.374(7) .
C43 C44 1.377(8) .
C44 C45 1.378(9) .
C45 C46 1.359(10) .
C46 C47 1.389(10) .
C47 C48 1.360(8) .
C49 Br1 1.868(5) 2
