#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/30/7213011.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7213011
loop_
_publ_author_name
'Painter, Gavin F.'
'Grove, Simon J. A.'
'Gilbert, Ian H.'
'Holmes, Andrew B.'
'Raithby, Paul R.'
'Hill, Malcolm L.'
'Hawkins, Phillip T.'
'Stephens, Leonard R.'
_publ_section_title
;
 General synthesis of 3-phosphorylated myo-inositol phospholipids and
 derivatives
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              923
_journal_paper_doi               10.1039/a900278b
_journal_year                    1999
_chemical_formula_sum            'C52 H56 O10'
_chemical_formula_weight         840.97
_space_group_IT_number           1
_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                64.94(4)
_cell_angle_beta                 86.34(4)
_cell_angle_gamma                80.33(4)
_cell_formula_units_Z            1
_cell_length_a                   6.164(9)
_cell_length_b                   14.114(5)
_cell_length_c                   14.378(5)
_cell_measurement_reflns_used    'Post data collection refinement'
_cell_measurement_temperature    180(2)
_cell_volume                     1117.0(18)
_computing_cell_refinement       'Rigaku control software'
_computing_data_collection       'Rigaku control software'
_computing_data_reduction        TeXsan
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  RAXIS-IIC
_diffrn_measurement_method       '2 sets of 30 frames, 6 deg. per frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_sigmaI/netI    0.1233
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6913
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_correction_T_min  0.9747
_exptl_absorpt_correction_type   'Interframe scaling'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.5(13)
_refine_ls_extinction_coef       0.282(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         3875
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0470P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                2922
_reflns_number_total             3875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            900278Bsup1.cif
_cod_data_source_block           pr9822
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0470P)^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^)+(0.0470P)^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_cell_volume        1117.0(17)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7213011
loop_
_symmetry_equiv_pos_as_xyz
'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_calc_flag
_atom_site_refinement_flags
O1 O -0.0451(5) 1.3769(2) -0.0816(2) 0.0323(7) Uani 1 d .
O2 O -0.3876(5) 1.4963(2) -0.2324(2) 0.0363(8) Uani 1 d .
O3 O -0.1879(5) 1.4321(2) -0.3861(2) 0.0360(8) Uani 1 d .
O4 O 0.1816(5) 1.2716(2) -0.3213(2) 0.0331(7) Uani 1 d .
O5 O 0.1470(5) 1.1015(2) -0.1227(2) 0.0326(7) Uani 1 d .
O6 O -0.0520(5) 1.1576(2) 0.0299(2) 0.0313(7) Uani 1 d .
O7 O -0.3948(5) 1.1219(3) 0.0800(2) 0.0427(9) Uani 1 d .
O8 O -0.9345(5) 1.9597(3) -0.3773(3) 0.0450(9) Uani 1 d .
O9 O -0.3004(6) 0.8981(3) 0.4391(2) 0.0557(11) Uani 1 d .
O10 O -0.2755(5) 1.0231(3) 0.2785(2) 0.0362(8) Uani 1 d .
C1 C -0.2199(7) 1.3306(4) -0.0991(3) 0.0295(10) Uani 1 d .
H1 H -0.3446 1.3331 -0.0517 0.035 Uiso 1 calc R
C2 C -0.3005(7) 1.3886(3) -0.2099(3) 0.0294(10) Uani 1 d .
H2 H -0.4185 1.3533 -0.2204 0.035 Uiso 1 calc R
C3 C -0.1085(8) 1.3843(4) -0.2823(3) 0.0311(10) Uani 1 d .
H3 H 0.0050 1.4240 -0.2754 0.037 Uiso 1 calc R
C4 C -0.0047(7) 1.2705(4) -0.2565(3) 0.0295(10) Uani 1 d .
H4 H -0.1142 1.2334 -0.2709 0.035 Uiso 1 calc R
C5 C 0.0696(7) 1.2096(4) -0.1442(3) 0.0285(10) Uani 1 d .
H5 H 0.1891 1.2419 -0.1302 0.034 Uiso 1 calc R
C6 C -0.1278(7) 1.2157(4) -0.0766(3) 0.0300(10) Uani 1 d .
H6 H -0.2446 1.1813 -0.0894 0.036 Uiso 1 calc R
C10 C -0.1071(8) 1.4530(4) -0.0395(4) 0.0449(13) Uani 1 d .
H10A H -0.2358 1.4353 0.0060 0.054 Uiso 1 calc R
H10B H -0.1468 1.5247 -0.0952 0.054 Uiso 1 calc R
C11 C 0.0883(9) 1.4497(4) 0.0209(3) 0.0418(12) Uani 1 d .
C12 C 0.1542(9) 1.5411(4) 0.0126(4) 0.0433(12) Uani 1 d .
H12 H 0.0829 1.6077 -0.0353 0.052 Uiso 1 calc R
C13 C 0.3251(9) 1.5369(5) 0.0740(4) 0.0471(13) Uani 1 d .
H13 H 0.3658 1.6012 0.0681 0.057 Uiso 1 calc R
C14 C 0.4339(12) 1.4445(5) 0.1414(5) 0.0658(18) Uani 1 d .
H14 H 0.5423 1.4433 0.1861 0.079 Uiso 1 calc R
C15 C 0.3853(14) 1.3513(6) 0.1442(6) 0.094(3) Uani 1 d .
H15 H 0.4686 1.2856 0.1874 0.113 Uiso 1 calc R
C16 C 0.2162(13) 1.3532(5) 0.0847(5) 0.081(2) Uani 1 d .
H16 H 0.1855 1.2886 0.0867 0.097 Uiso 1 calc R
C20 C -0.6094(8) 1.5254(4) -0.2694(5) 0.0473(14) Uani 1 d .
H20A H -0.7048 1.4812 -0.2163 0.057 Uiso 1 calc R
H20B H -0.6175 1.5121 -0.3313 0.057 Uiso 1 calc R
C21 C -0.6910(7) 1.6397(4) -0.2953(3) 0.0333(11) Uani 1 d .
C22 C -0.5607(7) 1.7199(4) -0.3423(4) 0.0394(12) Uani 1 d .
H22 H -0.4105 1.7015 -0.3560 0.047 Uiso 1 calc R
C23 C -0.6459(7) 1.8241(4) -0.3687(4) 0.0357(11) Uani 1 d .
H23 H -0.5544 1.8770 -0.4001 0.043 Uiso 1 calc R
C24 C -0.8663(7) 1.8531(4) -0.3497(3) 0.0315(10) Uani 1 d .
C25 C -0.9998(8) 1.7759(4) -0.3050(4) 0.0359(11) Uani 1 d .
H25 H -1.1505 1.7950 -0.2925 0.043 Uiso 1 calc R
C26 C -0.9120(8) 1.6704(4) -0.2786(4) 0.0373(12) Uani 1 d .
H26 H -1.0047 1.6179 -0.2483 0.045 Uiso 1 calc R
C27 C -1.1616(8) 1.9929(4) -0.3624(4) 0.0492(14) Uani 1 d .
H27A H -1.1885 2.0697 -0.3839 0.074 Uiso 1 calc R
H27B H -1.1979 1.9572 -0.2896 0.074 Uiso 1 calc R
H27C H -1.2539 1.9746 -0.4034 0.074 Uiso 1 calc R
C30 C -0.0830(12) 1.5191(5) -0.4525(4) 0.0624(18) Uani 1 d .
H30A H 0.0788 1.4989 -0.4451 0.075 Uiso 1 calc R
H30B H -0.1270 1.5799 -0.4344 0.075 Uiso 1 calc R
C31 C -0.1497(8) 1.5490(4) -0.5596(3) 0.0364(11) Uani 1 d .
C32 C 0.0041(10) 1.5276(5) -0.6268(5) 0.0634(17) Uani 1 d .
H32 H 0.1509 1.4953 -0.6048 0.076 Uiso 1 calc R
C33 C -0.0636(17) 1.5549(8) -0.7277(6) 0.094(3) Uani 1 d .
H33 H 0.0382 1.5416 -0.7748 0.113 Uiso 1 calc R
C34 C -0.2716(19) 1.5997(7) -0.7573(5) 0.090(3) Uani 1 d .
H34 H -0.3151 1.6169 -0.8255 0.108 Uiso 1 calc R
C35 C -0.4229(13) 1.6212(6) -0.6927(6) 0.078(2) Uani 1 d .
H35 H -0.5690 1.6542 -0.7154 0.093 Uiso 1 calc R
C36 C -0.3597(10) 1.5945(4) -0.5964(4) 0.0549(15) Uani 1 d .
H36 H -0.4661 1.6078 -0.5508 0.066 Uiso 1 calc R
C40 C 0.1723(8) 1.2098(4) -0.3768(4) 0.0400(12) Uani 1 d .
H40A H 0.0277 1.2303 -0.4119 0.048 Uiso 1 calc R
H40B H 0.1866 1.1341 -0.3285 0.048 Uiso 1 calc R
C41 C 0.3534(7) 1.2251(4) -0.4554(3) 0.0326(11) Uani 1 d .
C42 C 0.4987(7) 1.2954(4) -0.4717(3) 0.0369(11) Uani 1 d .
H42 H 0.4879 1.3351 -0.4318 0.044 Uiso 1 calc R
C43 C 0.6612(9) 1.3081(4) -0.5466(4) 0.0476(13) Uani 1 d .
H43 H 0.7601 1.3567 -0.5579 0.057 Uiso 1 calc R
C44 C 0.6778(9) 1.2499(4) -0.6041(4) 0.0508(14) Uani 1 d .
H44 H 0.7885 1.2585 -0.6549 0.061 Uiso 1 calc R
C45 C 0.5336(10) 1.1789(4) -0.5881(4) 0.0520(14) Uani 1 d .
H45 H 0.5438 1.1390 -0.6278 0.062 Uiso 1 calc R
C46 C 0.3737(9) 1.1670(4) -0.5128(4) 0.0414(12) Uani 1 d .
H46 H 0.2762 1.1176 -0.5007 0.050 Uiso 1 calc R
C50 C 0.3821(7) 1.0780(4) -0.1169(4) 0.0348(11) Uani 1 d .
H50A H 0.4344 1.0873 -0.0580 0.042 Uiso 1 calc R
H50B H 0.4452 1.1277 -0.1803 0.042 Uiso 1 calc R
C51 C 0.4589(7) 0.9657(4) -0.1039(3) 0.0306(10) Uani 1 d .
C52 C 0.3289(7) 0.9084(4) -0.1283(4) 0.0385(11) Uani 1 d .
H52 H 0.1822 0.9388 -0.1519 0.046 Uiso 1 calc R
C53 C 0.4107(9) 0.8069(4) -0.1186(4) 0.0445(12) Uani 1 d .
H53 H 0.3228 0.7689 -0.1380 0.053 Uiso 1 calc R
C54 C 0.6212(9) 0.7617(4) -0.0806(4) 0.0455(13) Uani 1 d .
H54 H 0.6758 0.6912 -0.0716 0.055 Uiso 1 calc R
C55 C 0.7524(9) 0.8168(4) -0.0556(4) 0.0507(14) Uani 1 d .
H55 H 0.8972 0.7850 -0.0299 0.061 Uiso 1 calc R
C56 C 0.6731(8) 0.9189(4) -0.0679(4) 0.0406(12) Uani 1 d .
H56 H 0.7650 0.9576 -0.0518 0.049 Uiso 1 calc R
C60 C -0.2042(7) 1.1124(3) 0.0994(3) 0.0290(10) Uani 1 d .
C61 C -0.0972(7) 1.0460(4) 0.2043(3) 0.0292(10) Uani 1 d .
C62 C 0.0635(8) 1.0916(4) 0.2441(3) 0.0381(11) Uani 1 d .
H62A H -0.0130 1.1496 0.2613 0.046 Uiso 1 calc R
H62B H 0.1802 1.1181 0.1935 0.046 Uiso 1 calc R
C63 C 0.1582(8) 0.9939(4) 0.3414(4) 0.0393(12) Uani 1 d .
H63A H 0.1199 1.0057 0.4040 0.047 Uiso 1 calc R
H63B H 0.3203 0.9779 0.3376 0.047 Uiso 1 calc R
C64 C 0.0461(7) 0.9022(4) 0.3412(3) 0.0314(10) Uani 1 d .
C65 C -0.1890(8) 0.9344(4) 0.3636(3) 0.0375(11) Uani 1 d .
C66 C 0.0228(7) 0.9326(3) 0.2245(3) 0.0288(10) Uani 1 d .
C67 C 0.2413(8) 0.9300(4) 0.1678(4) 0.0455(14) Uani 1 d .
H67A H 0.3355 0.9716 0.1824 0.068 Uiso 1 calc R
H67B H 0.2129 0.9601 0.0937 0.068 Uiso 1 calc R
H67C H 0.3153 0.8566 0.1910 0.068 Uiso 1 calc R
C68 C -0.1210(9) 0.8651(4) 0.2026(4) 0.0441(12) Uani 1 d .
H68A H -0.0463 0.7916 0.2283 0.066 Uiso 1 calc R
H68B H -0.1456 0.8930 0.1284 0.066 Uiso 1 calc R
H68C H -0.2628 0.8677 0.2371 0.066 Uiso 1 calc R
C69 C 0.1480(9) 0.7917(4) 0.4114(3) 0.0421(12) Uani 1 d .
H69A H 0.1316 0.7824 0.4829 0.063 Uiso 1 calc R
H69B H 0.3046 0.7804 0.3956 0.063 Uiso 1 calc R
H69C H 0.0740 0.7404 0.4014 0.063 Uiso 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C10 O1 C1 116.3(4)
C2 O2 C20 112.9(3)
C30 O3 C3 114.0(4)
C40 O4 C4 112.6(3)
C5 O5 C50 111.9(3)
C60 O6 C6 116.2(3)
C24 O8 C27 117.4(4)
C65 O10 C61 105.6(3)
O1 C1 C2 110.9(4)
O1 C1 C6 107.2(4)
C2 C1 C6 109.5(3)
O2 C2 C1 110.3(4)
O2 C2 C3 109.6(3)
C1 C2 C3 109.5(4)
O3 C3 C4 108.6(4)
O3 C3 C2 109.5(4)
C4 C3 C2 110.8(3)
O4 C4 C3 108.3(3)
O4 C4 C5 109.1(4)
C3 C4 C5 112.7(4)
O5 C5 C6 109.0(3)
O5 C5 C4 110.0(4)
C6 C5 C4 108.2(3)
O6 C6 C5 107.1(3)
O6 C6 C1 110.7(3)
C5 C6 C1 110.8(4)
O1 C10 C11 107.3(4)
C12 C11 C16 117.0(5)
C12 C11 C10 121.2(5)
C16 C11 C10 121.8(5)
C11 C12 C13 120.5(5)
C14 C13 C12 121.9(6)
C13 C14 C15 118.7(6)
C16 C15 C14 120.3(7)
C15 C16 C11 121.0(7)
O2 C20 C21 111.0(4)
C26 C21 C22 117.5(4)
C26 C21 C20 118.9(4)
C22 C21 C20 123.5(4)
C23 C22 C21 121.3(4)
C22 C23 C24 120.4(4)
O8 C24 C25 124.6(4)
O8 C24 C23 115.8(4)
C25 C24 C23 119.6(4)
C24 C25 C26 119.6(4)
C25 C26 C21 121.6(4)
O3 C30 C31 108.6(4)
C36 C31 C32 117.6(5)
C36 C31 C30 123.0(5)
C32 C31 C30 119.4(5)
C31 C32 C33 118.5(7)
C34 C33 C32 120.0(6)
C33 C34 C35 122.1(6)
C36 C35 C34 118.1(7)
C35 C36 C31 123.7(6)
O4 C40 C41 111.2(4)
C46 C41 C42 119.1(4)
C46 C41 C40 118.6(4)
C42 C41 C40 122.3(4)
C41 C42 C43 120.2(5)
C44 C43 C42 119.9(5)
C43 C44 C45 120.3(5)
C44 C45 C46 118.9(5)
C41 C46 C45 121.6(5)
O5 C50 C51 110.4(4)
C52 C51 C56 118.8(4)
C52 C51 C50 123.0(4)
C56 C51 C50 118.2(4)
C51 C52 C53 120.6(4)
C54 C53 C52 119.3(5)
C55 C54 C53 121.0(5)
C54 C55 C56 119.7(5)
C55 C56 C51 120.6(5)
O7 C60 O6 124.5(4)
O7 C60 C61 125.2(4)
O6 C60 C61 110.3(4)
O10 C61 C60 106.6(3)
O10 C61 C62 106.2(3)
C60 C61 C62 119.3(4)
O10 C61 C66 101.8(3)
C60 C61 C66 117.0(4)
C62 C61 C66 104.2(4)
C61 C62 C63 101.8(4)
C62 C63 C64 103.8(4)
C65 C64 C69 115.3(4)
C65 C64 C66 99.0(3)
C69 C64 C66 119.5(4)
C65 C64 C63 101.9(4)
C69 C64 C63 115.9(4)
C66 C64 C63 102.5(3)
O9 C65 O10 120.3(4)
O9 C65 C64 131.7(4)
O10 C65 C64 108.0(3)
C67 C66 C68 108.8(4)
C67 C66 C64 114.7(4)
C68 C66 C64 112.7(4)
C67 C66 C61 114.4(4)
C68 C66 C61 113.7(4)
C64 C66 C61 91.8(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C10 1.431(6)
O1 C1 1.437(6)
O2 C2 1.427(5)
O2 C20 1.428(6)
O3 C30 1.426(6)
O3 C3 1.432(5)
O4 C40 1.419(6)
O4 C4 1.429(5)
O5 C5 1.424(5)
O5 C50 1.430(6)
O6 C60 1.351(5)
O6 C6 1.461(5)
O7 C60 1.197(5)
O8 C24 1.379(6)
O8 C27 1.433(6)
O9 C65 1.211(5)
O10 C65 1.381(6)
O10 C61 1.459(5)
C1 C2 1.521(6)
C1 C6 1.524(6)
C2 C3 1.536(6)
C3 C4 1.520(6)
C4 C5 1.531(6)
C5 C6 1.522(6)
C10 C11 1.512(7)
C11 C12 1.373(7)
C11 C16 1.411(8)
C12 C13 1.396(7)
C13 C14 1.344(8)
C14 C15 1.381(9)
C15 C16 1.380(9)
C20 C21 1.495(7)
C21 C26 1.396(7)
C21 C22 1.404(7)
C22 C23 1.370(7)
C23 C24 1.396(6)
C24 C25 1.385(7)
C25 C26 1.389(7)
C30 C31 1.480(7)
C31 C36 1.375(7)
C31 C32 1.399(8)
C32 C33 1.405(11)
C33 C34 1.339(12)
C34 C35 1.363(12)
C35 C36 1.337(9)
C40 C41 1.511(6)
C41 C46 1.376(7)
C41 C42 1.384(6)
C42 C43 1.398(6)
C43 C44 1.380(8)
C44 C45 1.388(8)
C45 C46 1.392(7)
C50 C51 1.509(6)
C51 C52 1.383(7)
C51 C56 1.398(7)
C52 C53 1.387(7)
C53 C54 1.381(7)
C54 C55 1.369(8)
C55 C56 1.379(7)
C60 C61 1.520(6)
C61 C62 1.523(7)
C61 C66 1.560(6)
C62 C63 1.549(7)
C63 C64 1.567(7)
C64 C65 1.501(6)
C64 C69 1.505(7)
C64 C66 1.556(6)
C66 C67 1.532(6)
C66 C68 1.538(7)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 10771815
