#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:33:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178608 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/19/4071952.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_4071952
loop_
_publ_author_name
'Wu, Jincai'
'Chen, Yi-Zhen'
'Hung, Wen-Chou'
'Lin, Chu-Chieh'
_publ_section_title
;
 Preparation, Characterization, and Catalytic Studies of Magnesium
 Phenoxides: Highly Active Initiators for Ring-Opening Polymerization
 ofl-Lactide
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4970
_journal_paper_doi               10.1021/om800482j
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C46 H62 Br Mg O5 S'
_chemical_formula_weight         831.24
_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           SHELXL-97
_cell_angle_alpha                99.659(5)
_cell_angle_beta                 110.113(5)
_cell_angle_gamma                109.958(5)
_cell_formula_units_Z            2
_cell_length_a                   13.406(3)
_cell_length_b                   13.949(4)
_cell_length_c                   14.944(4)
_cell_measurement_reflns_used    1933
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.337
_cell_measurement_theta_min      2.225
_cell_volume                     2334.2(11)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0626
_diffrn_reflns_av_sigmaI/netI    0.1631
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12877
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.2166
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2095
_refine_ls_wR_factor_ref         0.2508
_reflns_number_gt                3191
_reflns_number_total             9076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800482j_si_008.cif
_cod_data_source_block           chyz1m
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2334.3(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4071952
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
Mg1 Mg -0.10977(16) -0.04288(17) -0.08826(13) 0.0470(6) Uani 1 1 d .
Br1 Br -0.79544(10) -0.45515(9) -0.38113(9) 0.1522(6) Uani 1 1 d .
S1 S -0.35150(14) -0.01486(14) -0.08420(12) 0.0509(5) Uani 1 1 d .
O1 O -0.1802(3) -0.1211(3) -0.2225(3) 0.0545(11) Uani 1 1 d .
O2 O -0.3693(3) 0.0589(3) -0.1521(3) 0.0534(11) Uani 1 1 d .
O3 O -0.2418(3) -0.0204(3) -0.0675(3) 0.0527(11) Uani 1 1 d .
O4 O -0.3681(4) 0.0225(4) 0.0014(3) 0.0658(13) Uani 1 1 d .
O5 O -0.0326(3) -0.0909(3) 0.0172(3) 0.0479(10) Uani 1 1 d .
C1 C -0.2050(5) -0.1320(5) -0.3180(4) 0.0436(15) Uani 1 1 d .
C2 C -0.1508(5) -0.1773(5) -0.3690(4) 0.0472(15) Uani 1 1 d .
C3 C -0.1746(5) -0.1790(5) -0.4666(5) 0.0576(18) Uani 1 1 d .
H3B H -0.1369 -0.2066 -0.4982 0.069 Uiso 1 1 calc R
C4 C -0.2520(6) -0.1416(6) -0.5204(4) 0.0617(19) Uani 1 1 d .
C5 C -0.3080(5) -0.1033(5) -0.4726(4) 0.0557(17) Uani 1 1 d .
H5A H -0.3623 -0.0800 -0.5076 0.067 Uiso 1 1 calc R
C6 C -0.2863(5) -0.0978(5) -0.3727(4) 0.0463(15) Uani 1 1 d .
C7 C -0.3456(5) -0.0519(5) -0.3194(4) 0.0482(16) Uani 1 1 d .
H7A H -0.3489 -0.0861 -0.2677 0.058 Uiso 1 1 calc R
C8 C -0.2774(5) 0.0683(5) -0.2656(4) 0.0503(16) Uani 1 1 d .
C9 C -0.2042(6) 0.1334(5) -0.3009(5) 0.0561(17) Uani 1 1 d .
H9A H -0.1924 0.1000 -0.3532 0.067 Uiso 1 1 calc R
C10 C -0.1494(6) 0.2436(6) -0.2620(5) 0.0627(19) Uani 1 1 d .
C11 C -0.1638(6) 0.2907(6) -0.1806(5) 0.0652(19) Uani 1 1 d .
H11A H -0.1246 0.3654 -0.1522 0.078 Uiso 1 1 calc R
C12 C -0.2326(6) 0.2341(5) -0.1387(5) 0.0536(17) Uani 1 1 d .
C13 C -0.2862(5) 0.1225(5) -0.1827(4) 0.0457(15) Uani 1 1 d .
C14 C -0.0645(6) -0.2214(6) -0.3130(5) 0.0597(18) Uani 1 1 d .
C15 C 0.0446(6) -0.1301(6) -0.2245(5) 0.076(2) Uani 1 1 d .
H15A H 0.0213 -0.0974 -0.1783 0.114 Uiso 1 1 calc R
H15B H 0.0842 -0.0770 -0.2490 0.114 Uiso 1 1 calc R
H15C H 0.0969 -0.1587 -0.1905 0.114 Uiso 1 1 calc R
C16 C -0.0212(7) -0.2714(7) -0.3832(6) 0.096(3) Uani 1 1 d .
H16A H -0.0873 -0.3298 -0.4395 0.143 Uiso 1 1 calc R
H16B H 0.0320 -0.2979 -0.3469 0.143 Uiso 1 1 calc R
H16C H 0.0187 -0.2175 -0.4070 0.143 Uiso 1 1 calc R
C17 C -0.1262(7) -0.3093(6) -0.2767(7) 0.096(3) Uani 1 1 d .
H17A H -0.1539 -0.2804 -0.2323 0.144 Uiso 1 1 calc R
H17B H -0.0718 -0.3353 -0.2413 0.144 Uiso 1 1 calc R
H17C H -0.1917 -0.3676 -0.3335 0.144 Uiso 1 1 calc R
C18 C -0.2689(8) -0.1440(7) -0.6278(5) 0.081(2) Uani 1 1 d .
C19 C -0.1515(9) -0.0841(9) -0.6290(7) 0.137(4) Uani 1 1 d .
H19A H -0.1166 -0.0102 -0.5876 0.205 Uiso 1 1 calc R
H19B H -0.1636 -0.0874 -0.6968 0.205 Uiso 1 1 calc R
H19C H -0.1002 -0.1169 -0.6033 0.205 Uiso 1 1 calc R
C20 C -0.3241(11) -0.2617(9) -0.6960(7) 0.147(4) Uani 1 1 d .
H20A H -0.3349 -0.2632 -0.7633 0.221 Uiso 1 1 calc R
H20B H -0.3989 -0.3006 -0.6966 0.221 Uiso 1 1 calc R
H20C H -0.2728 -0.2947 -0.6708 0.221 Uiso 1 1 calc R
C21 C -0.3546(10) -0.0987(10) -0.6741(6) 0.138(4) Uani 1 1 d .
H21A H -0.3250 -0.0250 -0.6343 0.207 Uiso 1 1 calc R
H21B H -0.4296 -0.1401 -0.6762 0.207 Uiso 1 1 calc R
H21C H -0.3635 -0.1022 -0.7413 0.207 Uiso 1 1 calc R
C22 C -0.4742(5) -0.0766(6) -0.3887(5) 0.066(2) Uani 1 1 d .
H22A H -0.5063 -0.0456 -0.3500 0.098 Uiso 1 1 calc R
H22B H -0.5207 -0.1532 -0.4170 0.098 Uiso 1 1 calc R
H22C H -0.4750 -0.0463 -0.4419 0.098 Uiso 1 1 calc R
C23 C -0.0701(8) 0.3114(6) -0.3037(7) 0.086(3) Uani 1 1 d .
C24 C 0.0461(12) 0.3095(13) -0.2583(15) 0.265(11) Uani 1 1 d .
H24A H 0.0973 0.3505 -0.2834 0.398 Uiso 1 1 calc R
H24B H 0.0364 0.2364 -0.2755 0.398 Uiso 1 1 calc R
H24C H 0.0799 0.3403 -0.1864 0.398 Uiso 1 1 calc R
C25 C -0.1225(15) 0.2636(10) -0.4130(10) 0.230(9) Uani 1 1 d .
H25A H -0.0732 0.3055 -0.4391 0.344 Uiso 1 1 calc R
H25B H -0.1990 0.2627 -0.4419 0.344 Uiso 1 1 calc R
H25C H -0.1300 0.1913 -0.4298 0.344 Uiso 1 1 calc R
C26 C -0.0563(11) 0.4255(8) -0.2808(9) 0.149(5) Uani 1 1 d .
H26A H -0.0069 0.4646 -0.3084 0.224 Uiso 1 1 calc R
H26B H -0.0210 0.4593 -0.2092 0.224 Uiso 1 1 calc R
H26C H -0.1322 0.4256 -0.3102 0.224 Uiso 1 1 calc R
C27 C -0.2420(6) 0.2965(5) -0.0487(5) 0.0598(18) Uani 1 1 d .
C28 C -0.1720(7) 0.2789(7) 0.0477(5) 0.086(2) Uani 1 1 d .
H28A H -0.0915 0.3020 0.0583 0.129 Uiso 1 1 calc R
H28B H -0.2054 0.2038 0.0410 0.129 Uiso 1 1 calc R
H28C H -0.1752 0.3200 0.1042 0.129 Uiso 1 1 calc R
C29 C -0.3702(6) 0.2601(7) -0.0648(6) 0.095(3) Uani 1 1 d .
H29A H -0.4141 0.2719 -0.1243 0.143 Uiso 1 1 calc R
H29B H -0.3728 0.3007 -0.0077 0.143 Uiso 1 1 calc R
H29C H -0.4041 0.1848 -0.0723 0.143 Uiso 1 1 calc R
C30 C -0.1938(8) 0.4173(6) -0.0322(6) 0.102(3) Uani 1 1 d .
H30A H -0.1128 0.4449 -0.0206 0.153 Uiso 1 1 calc R
H30B H -0.1998 0.4530 0.0253 0.153 Uiso 1 1 calc R
H30C H -0.2386 0.4301 -0.0907 0.153 Uiso 1 1 calc R
C31 C -0.4708(5) -0.1389(5) -0.1627(4) 0.0521(16) Uani 1 1 d .
C32 C -0.5825(7) -0.1475(7) -0.1833(6) 0.081(2) Uani 1 1 d .
H32A H -0.5928 -0.0898 -0.1534 0.097 Uiso 1 1 calc R
C33 C -0.6784(7) -0.2416(8) -0.2480(7) 0.097(3) Uani 1 1 d .
H33A H -0.7540 -0.2468 -0.2639 0.117 Uiso 1 1 calc R
C34 C -0.6633(8) -0.3276(7) -0.2893(6) 0.090(3) Uani 1 1 d .
C35 C -0.5513(8) -0.3206(6) -0.2648(6) 0.079(2) Uani 1 1 d .
H35A H -0.5417 -0.3805 -0.2908 0.095 Uiso 1 1 calc R
C36 C -0.4551(6) -0.2274(6) -0.2032(5) 0.0640(19) Uani 1 1 d .
H36A H -0.3799 -0.2224 -0.1882 0.077 Uiso 1 1 calc R
C37 C -0.0622(6) -0.1903(7) 0.0332(8) 0.107(3) Uani 1 1 d .
H37A H -0.0161 -0.1789 0.1035 0.128 Uiso 1 1 calc R
H37B H -0.0400 -0.2343 -0.0067 0.128 Uiso 1 1 calc R
C38 C -0.1879(6) -0.2509(7) 0.0078(6) 0.067(2) Uani 1 1 d .
C39 C -0.2426(8) -0.2107(8) 0.0544(6) 0.098(3) Uani 1 1 d .
H39A H -0.1995 -0.1431 0.1034 0.117 Uiso 1 1 calc R
C40 C -0.3590(11) -0.2661(12) 0.0317(9) 0.123(4) Uani 1 1 d .
H40A H -0.3972 -0.2338 0.0585 0.147 Uiso 1 1 calc R
C41 C -0.4161(10) -0.3674(11) -0.0296(11) 0.127(4) Uani 1 1 d .
H41A H -0.4908 -0.4093 -0.0363 0.153 Uiso 1 1 calc R
C43 C -0.2503(9) -0.3520(8) -0.0614(7) 0.096(3) Uani 1 1 d .
H43A H -0.2152 -0.3817 -0.0947 0.115 Uiso 1 1 calc R
C90 C 0.522(3) 0.485(2) 0.546(3) 0.37(3) Uani 1 1 d .
H90B H 0.5904 0.5481 0.5970 0.550 Uiso 1 1 calc R
H90C H 0.4619 0.4675 0.5700 0.550 Uiso 1 1 calc R
C91 C 0.5508(18) 0.4053(17) 0.5352(16) 0.261(10) Uani 1 1 d .
H91A H 0.6108 0.4227 0.5106 0.313 Uiso 1 1 calc R
H91B H 0.4823 0.3421 0.4842 0.313 Uiso 1 1 calc R
C92 C 0.5962(14) 0.3774(15) 0.6300(14) 0.237(9) Uani 1 1 d .
H92A H 0.6151 0.3179 0.6156 0.356 Uiso 1 1 calc R
H92B H 0.5368 0.3580 0.6542 0.356 Uiso 1 1 calc R
H92C H 0.6655 0.4386 0.6805 0.356 Uiso 1 1 calc R
C42 C -0.3711(11) -0.4114(8) -0.0818(9) 0.112(3) Uani 1 1 d .
H42A H -0.4167 -0.4792 -0.1304 0.134 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'
Mg Mg 0.0486 0.0363 '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'
Br Br -0.2901 2.4595 '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
O1 Mg1 O5 123.5(2) . .
O1 Mg1 O5 127.61(19) . 2
O5 Mg1 O5 84.01(18) . 2
O1 Mg1 O3 102.66(18) . .
O5 Mg1 O3 109.08(18) . .
O5 Mg1 O3 108.68(18) 2 .
O1 Mg1 Mg1 141.47(18) . 2
O5 Mg1 Mg1 42.19(12) . 2
O5 Mg1 Mg1 41.83(12) 2 2
O3 Mg1 Mg1 115.82(15) . 2
O4 S1 O3 117.8(2) . .
O4 S1 O2 108.0(3) . .
O3 S1 O2 108.7(2) . .
O4 S1 C31 108.9(3) . .
O3 S1 C31 110.9(3) . .
O2 S1 C31 101.1(3) . .
C1 O1 Mg1 153.5(4) . .
C13 O2 S1 127.4(4) . .
S1 O3 Mg1 163.3(3) . .
C37 O5 Mg1 132.7(4) . .
C37 O5 Mg1 131.1(4) . 2
Mg1 O5 Mg1 95.99(18) . 2
O1 C1 C6 120.0(5) . .
O1 C1 C2 122.3(5) . .
C6 C1 C2 117.7(5) . .
C3 C2 C1 119.1(6) . .
C3 C2 C14 121.3(5) . .
C1 C2 C14 119.6(5) . .
C2 C3 C4 123.5(6) . .
C5 C4 C3 117.0(6) . .
C5 C4 C18 123.9(6) . .
C3 C4 C18 119.1(6) . .
C4 C5 C6 122.3(6) . .
C1 C6 C5 120.3(5) . .
C1 C6 C7 117.8(5) . .
C5 C6 C7 121.9(5) . .
C6 C7 C8 113.2(5) . .
C6 C7 C22 114.0(5) . .
C8 C7 C22 108.7(5) . .
C13 C8 C9 115.9(6) . .
C13 C8 C7 123.8(5) . .
C9 C8 C7 120.2(5) . .
C10 C9 C8 123.2(6) . .
C9 C10 C11 117.1(6) . .
C9 C10 C23 121.1(6) . .
C11 C10 C23 121.7(7) . .
C10 C11 C12 124.5(7) . .
C11 C12 C13 115.0(6) . .
C11 C12 C27 119.4(6) . .
C13 C12 C27 125.6(6) . .
C12 C13 C8 124.2(6) . .
C12 C13 O2 118.6(5) . .
C8 C13 O2 116.6(5) . .
C17 C14 C15 110.7(6) . .
C17 C14 C16 107.5(6) . .
C15 C14 C16 107.0(6) . .
C17 C14 C2 110.1(5) . .
C15 C14 C2 110.5(5) . .
C16 C14 C2 111.0(5) . .
C21 C18 C19 110.7(8) . .
C21 C18 C4 111.9(7) . .
C19 C18 C4 110.6(6) . .
C21 C18 C20 105.6(8) . .
C19 C18 C20 108.4(8) . .
C4 C18 C20 109.5(7) . .
C25 C23 C24 109.8(11) . .
C25 C23 C26 107.7(9) . .
C24 C23 C26 110.3(10) . .
C25 C23 C10 109.3(8) . .
C24 C23 C10 107.5(7) . .
C26 C23 C10 112.3(7) . .
C30 C27 C29 105.8(6) . .
C30 C27 C28 108.2(6) . .
C29 C27 C28 109.2(6) . .
C30 C27 C12 112.3(6) . .
C29 C27 C12 111.7(5) . .
C28 C27 C12 109.5(5) . .
C32 C31 C36 120.2(6) . .
C32 C31 S1 117.9(6) . .
C36 C31 S1 122.0(5) . .
C33 C32 C31 119.7(7) . .
C34 C33 C32 120.1(8) . .
C33 C34 C35 120.1(8) . .
C33 C34 Br1 119.8(7) . .
C35 C34 Br1 120.1(8) . .
C36 C35 C34 120.8(8) . .
C35 C36 C31 119.0(7) . .
O5 C37 C38 115.0(6) . .
C39 C38 C43 118.7(8) . .
C39 C38 C37 121.8(9) . .
C43 C38 C37 119.5(8) . .
C38 C39 C40 122.3(10) . .
C41 C40 C39 118.3(11) . .
C42 C41 C40 122.8(11) . .
C38 C43 C42 118.7(9) . .
C91 C90 C90 116(5) . 2_666
C90 C91 C92 115(3) . .
C41 C42 C43 118.5(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.835(4) .
Mg1 O5 1.926(4) .
Mg1 O5 1.940(4) 2
Mg1 O3 2.013(4) .
Mg1 Mg1 2.872(4) 2
Br1 C34 1.883(8) .
S1 O4 1.417(4) .
S1 O3 1.436(4) .
S1 O2 1.580(4) .
S1 C31 1.751(6) .
O1 C1 1.317(6) .
O2 C13 1.431(7) .
O5 C37 1.392(8) .
O5 Mg1 1.940(4) 2
C1 C6 1.398(8) .
C1 C2 1.430(8) .
C2 C3 1.375(8) .
C2 C14 1.553(8) .
C3 C4 1.390(8) .
C4 C5 1.369(8) .
C4 C18 1.534(9) .
C5 C6 1.403(8) .
C6 C7 1.512(8) .
C7 C8 1.513(8) .
C7 C22 1.552(8) .
C8 C13 1.403(8) .
C8 C9 1.404(8) .
C9 C10 1.369(9) .
C10 C11 1.389(9) .
C10 C23 1.544(10) .
C11 C12 1.391(9) .
C12 C13 1.393(8) .
C12 C27 1.543(8) .
C14 C17 1.523(9) .
C14 C15 1.531(9) .
C14 C16 1.541(9) .
C18 C21 1.515(11) .
C18 C19 1.517(11) .
C18 C20 1.541(12) .
C23 C25 1.460(13) .
C23 C24 1.482(14) .
C23 C26 1.503(11) .
C27 C30 1.525(10) .
C27 C29 1.533(9) .
C27 C28 1.538(9) .
C31 C32 1.379(9) .
C31 C36 1.395(9) .
C32 C33 1.370(10) .
C33 C34 1.367(11) .
C34 C35 1.381(11) .
C35 C36 1.356(9) .
C37 C38 1.477(9) .
C38 C39 1.354(10) .
C38 C43 1.368(10) .
C39 C40 1.369(12) .
C40 C41 1.329(14) .
C41 C42 1.328(14) .
C43 C42 1.436(12) .
C90 C91 1.30(3) .
C90 C90 1.47(7) 2_666
C91 C92 1.51(2) .
