#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/55/4025593.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_4025593
loop_
_publ_author_name
'Enrique Fernández'
'Jörg Pietruszka'
'Wolfgang Frey'
_publ_section_title
;
 Palladium-Catalyzed Synthesis of Enantiomerically Pure α-Substituted
 Allylboronic Esters and Their Addition to Aldehydes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5580
_journal_page_last               5589
_journal_paper_doi               10.1021/jo1008959
_journal_volume                  75
_journal_year                    2010
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C37 H41 B O5'
_chemical_formula_sum            'C37 H41 B O5'
_chemical_formula_weight         576.51
_chemical_name_common
(3S,4S,4'R,5'R)-4-[4',5'-Bis(methoxydiphenylmethyl)-1',3',2'-dioxaborolan-2'-yl]-2-methylhex-5-en-3-ol
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   9.958(2)
_cell_length_b                   17.593(4)
_cell_length_c                   18.858(4)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      13
_cell_volume                     3303.8(12)
_computing_cell_refinement       'Siemens P3/PC Data Collection System'
_computing_data_collection       'Siemens P3/PC Data Collection System'
_computing_data_reduction        'SHELXTL-plus, XDISK (Sheldrick, 1991)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nicolet P3'
_diffrn_measurement_method       Wyckoff-Scan
_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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7838
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.138
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(12)
_refine_ls_extinction_coef       0.0082(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0552
_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)+(0.0431P)²+0.5794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                5205
_reflns_number_total             7206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo1008959_si_003.cif
_cod_data_source_block           s1685rm1
_cod_original_cell_volume        3303.6(12)
_cod_database_code               4025593
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'
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
O1 O 0.19862(16) 0.06470(8) 0.40687(8) 0.0483(4) Uani 1 1 d . . .
C1 C 0.2053(3) 0.02475(13) 0.33956(11) 0.0474(5) Uani 1 1 d . . .
H1 H 0.2658 0.0523 0.3076 0.057 Uiso 1 1 calc R . .
B1 B 0.0672(3) 0.07982(14) 0.42061(13) 0.0467(6) Uani 1 1 d . . .
O2 O -0.01876(16) 0.05635(10) 0.36892(8) 0.0509(4) Uani 1 1 d . . .
C2 C 0.0616(3) 0.02923(13) 0.31029(12) 0.0484(5) Uani 1 1 d . . .
H2 H 0.0316 -0.0219 0.2971 0.058 Uiso 1 1 calc R . .
O3 O 0.2539(2) -0.09336(11) 0.28225(9) 0.0675(5) Uani 1 1 d . . .
C3 C 0.2606(3) -0.05745(13) 0.35094(12) 0.0518(6) Uani 1 1 d . . .
O4 O 0.1239(2) 0.05040(11) 0.18957(9) 0.0688(5) Uani 1 1 d . . .
C4 C 0.0447(3) 0.08294(13) 0.24584(12) 0.0500(6) Uani 1 1 d . . .
O5 O 0.2342(2) 0.12550(12) 0.54712(10) 0.0667(5) Uani 1 1 d . . .
H5 H 0.278(3) 0.1091(18) 0.5140(16) 0.079(11) Uiso 1 1 d . . .
C5 C 0.3546(4) -0.0736(2) 0.23243(17) 0.0902(10) Uani 1 1 d . . .
H5A H 0.3602 -0.0192 0.2288 0.135 Uiso 1 1 calc R . .
H5B H 0.3323 -0.0946 0.1870 0.135 Uiso 1 1 calc R . .
H5C H 0.4395 -0.0934 0.2478 0.135 Uiso 1 1 calc R . .
C6 C 0.0655(4) -0.0109(2) 0.15111(19) 0.1076(13) Uani 1 1 d . . .
H6A H 0.0273 -0.0468 0.1837 0.161 Uiso 1 1 calc R . .
H6B H 0.1334 -0.0355 0.1232 0.161 Uiso 1 1 calc R . .
H6C H -0.0036 0.0083 0.1204 0.161 Uiso 1 1 calc R . .
C7 C 0.4032(3) -0.05827(14) 0.37943(14) 0.0567(6) Uani 1 1 d . . .
C8 C 0.4641(3) -0.12790(17) 0.3910(2) 0.0867(11) Uani 1 1 d . . .
H8 H 0.4155 -0.1723 0.3833 0.104 Uiso 1 1 calc R . .
C9 C 0.5950(4) -0.1328(2) 0.4138(3) 0.1062(14) Uani 1 1 d . . .
H9 H 0.6333 -0.1804 0.4209 0.127 Uiso 1 1 calc R . .
C10 C 0.6710(4) -0.0682(2) 0.4264(2) 0.0948(11) Uani 1 1 d . . .
H10 H 0.7590 -0.0716 0.4425 0.114 Uiso 1 1 calc R . .
C11 C 0.6119(3) 0.00068(17) 0.41419(19) 0.0790(9) Uani 1 1 d . . .
H11 H 0.6610 0.0450 0.4216 0.095 Uiso 1 1 calc R . .
C12 C 0.4815(3) 0.00560(15) 0.39123(15) 0.0632(7) Uani 1 1 d . . .
H12 H 0.4444 0.0534 0.3833 0.076 Uiso 1 1 calc R . .
C13 C 0.1667(3) -0.10277(14) 0.39850(15) 0.0585(7) Uani 1 1 d . . .
C14 C 0.0669(3) -0.14941(15) 0.3700(2) 0.0749(8) Uani 1 1 d . . .
H14 H 0.0579 -0.1539 0.3211 0.090 Uiso 1 1 calc R . .
C15 C -0.0189(4) -0.18907(19) 0.4145(3) 0.1058(14) Uani 1 1 d . . .
H15 H -0.0865 -0.2190 0.3951 0.127 Uiso 1 1 calc R . .
C16 C -0.0054(6) -0.1848(3) 0.4859(3) 0.1256(19) Uani 1 1 d . . .
H16 H -0.0621 -0.2126 0.5153 0.151 Uiso 1 1 calc R . .
C17 C 0.0931(6) -0.1391(3) 0.5148(2) 0.1215(17) Uani 1 1 d . . .
H17 H 0.1021 -0.1357 0.5638 0.146 Uiso 1 1 calc R . .
C18 C 0.1782(4) -0.09855(18) 0.47135(16) 0.0829(9) Uani 1 1 d . . .
H18 H 0.2442 -0.0679 0.4914 0.099 Uiso 1 1 calc R . .
C19 C -0.1004(3) 0.09365(15) 0.22281(13) 0.0575(6) Uani 1 1 d . . .
C20 C -0.1263(4) 0.1450(2) 0.1689(2) 0.1009(13) Uani 1 1 d . . .
H20 H -0.0550 0.1714 0.1488 0.121 Uiso 1 1 calc R . .
C21 C -0.2516(5) 0.1580(3) 0.1447(3) 0.1307(18) Uani 1 1 d . . .
H21 H -0.2650 0.1913 0.1070 0.157 Uiso 1 1 calc R . .
C22 C -0.3592(5) 0.1222(3) 0.1753(3) 0.1266(17) Uani 1 1 d . . .
H22 H -0.4463 0.1334 0.1609 0.152 Uiso 1 1 calc R . .
C23 C -0.3365(4) 0.0702(3) 0.2271(2) 0.1157(16) Uani 1 1 d . . .
H23 H -0.4083 0.0439 0.2469 0.139 Uiso 1 1 calc R . .
C24 C -0.2073(3) 0.0560(2) 0.25044(15) 0.0823(9) Uani 1 1 d . . .
H24 H -0.1934 0.0199 0.2858 0.099 Uiso 1 1 calc R . .
C25 C 0.1111(3) 0.16003(14) 0.26147(12) 0.0530(6) Uani 1 1 d . . .
C26 C 0.0439(3) 0.21172(15) 0.30458(15) 0.0671(7) Uani 1 1 d . . .
H26 H -0.0409 0.2001 0.3222 0.081 Uiso 1 1 calc R . .
C27 C 0.1041(5) 0.28108(18) 0.3214(2) 0.0914(11) Uani 1 1 d . . .
H27 H 0.0602 0.3150 0.3513 0.110 Uiso 1 1 calc R . .
C28 C 0.2272(6) 0.2996(2) 0.2942(2) 0.1087(15) Uani 1 1 d . . .
H28 H 0.2659 0.3463 0.3047 0.130 Uiso 1 1 calc R . .
C29 C 0.2928(4) 0.2492(2) 0.2516(2) 0.1049(14) Uani 1 1 d . . .
H29 H 0.3769 0.2615 0.2334 0.126 Uiso 1 1 calc R . .
C30 C 0.2346(3) 0.17965(18) 0.23530(16) 0.0748(8) Uani 1 1 d . . .
H30 H 0.2802 0.1458 0.2061 0.090 Uiso 1 1 calc R . .
C31 C -0.1723(4) 0.0642(2) 0.55800(19) 0.1002(12) Uani 1 1 d . . .
H31A H -0.2330 0.0976 0.5372 0.120 Uiso 1 1 calc R . .
H31B H -0.2021 0.0284 0.5907 0.120 Uiso 1 1 calc R . .
C32 C -0.0458(3) 0.06759(16) 0.54140(14) 0.0634(7) Uani 1 1 d . . .
H32 H 0.0117 0.0332 0.5633 0.076 Uiso 1 1 calc R . .
C33 C 0.0150(2) 0.12265(13) 0.48951(12) 0.0481(5) Uani 1 1 d . . .
H33 H -0.0568 0.1571 0.4744 0.058 Uiso 1 1 calc R . .
C34 C 0.1255(3) 0.17182(13) 0.52305(12) 0.0515(6) Uani 1 1 d . . .
H34 H 0.1600 0.2065 0.4866 0.062 Uiso 1 1 calc R . .
C35 C 0.0772(3) 0.21933(14) 0.58561(14) 0.0581(6) Uani 1 1 d . . .
H35 H 0.0379 0.1849 0.6208 0.070 Uiso 1 1 calc R . .
C36 C 0.1953(4) 0.2612(2) 0.62067(19) 0.0950(11) Uani 1 1 d . . .
H36A H 0.2324 0.2972 0.5878 0.143 Uiso 1 1 calc R . .
H36B H 0.2631 0.2251 0.6339 0.143 Uiso 1 1 calc R . .
H36C H 0.1640 0.2874 0.6622 0.143 Uiso 1 1 calc R . .
C37 C -0.0306(4) 0.27572(18) 0.56305(19) 0.0898(11) Uani 1 1 d . . .
H37A H 0.0042 0.3081 0.5264 0.135 Uiso 1 1 calc R . .
H37B H -0.0566 0.3061 0.6031 0.135 Uiso 1 1 calc R . .
H37C H -0.1073 0.2486 0.5455 0.135 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 O1 C1 107.79(18) . . ?
O1 C1 C2 104.26(18) . . ?
O1 C1 C3 110.13(17) . . ?
C2 C1 C3 115.2(2) . . ?
O1 C1 H1 109.0 . . ?
C2 C1 H1 109.0 . . ?
C3 C1 H1 109.0 . . ?
O1 B1 O2 114.2(2) . . ?
O1 B1 C33 124.3(2) . . ?
O2 B1 C33 121.5(2) . . ?
B1 O2 C2 107.42(18) . . ?
O2 C2 C1 104.94(17) . . ?
O2 C2 C4 109.80(18) . . ?
C1 C2 C4 114.5(2) . . ?
O2 C2 H2 109.1 . . ?
C1 C2 H2 109.1 . . ?
C4 C2 H2 109.1 . . ?
C5 O3 C3 117.0(2) . . ?
O3 C3 C7 110.9(2) . . ?
O3 C3 C13 105.7(2) . . ?
C7 C3 C13 111.2(2) . . ?
O3 C3 C1 105.41(19) . . ?
C7 C3 C1 112.8(2) . . ?
C13 C3 C1 110.45(19) . . ?
C6 O4 C4 116.9(2) . . ?
O4 C4 C19 111.0(2) . . ?
O4 C4 C25 104.88(19) . . ?
C19 C4 C25 110.7(2) . . ?
O4 C4 C2 106.04(19) . . ?
C19 C4 C2 113.8(2) . . ?
C25 C4 C2 109.95(19) . . ?
C34 O5 H5 111(2) . . ?
O3 C5 H5A 109.5 . . ?
O3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C6 H6A 109.5 . . ?
O4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 116.4(3) . . ?
C8 C7 C3 118.3(2) . . ?
C12 C7 C3 125.1(2) . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 121.3(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 117.6(3) . . ?
C11 C10 H10 121.2 . . ?
C9 C10 H10 121.2 . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 122.2(3) . . ?
C11 C12 H12 118.9 . . ?
C7 C12 H12 118.9 . . ?
C18 C13 C14 118.2(3) . . ?
C18 C13 C3 120.5(3) . . ?
C14 C13 C3 121.3(3) . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.6(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C24 C19 C20 117.0(3) . . ?
C24 C19 C4 125.1(3) . . ?
C20 C19 C4 117.9(3) . . ?
C21 C20 C19 122.2(4) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 118.9(4) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 121.3(3) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C30 C25 C26 118.5(3) . . ?
C30 C25 C4 122.6(2) . . ?
C26 C25 C4 118.8(2) . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.5(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.2(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 121.1(3) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 H31A 120.0 . . ?
C32 C31 H31B 120.0 . . ?
H31A C31 H31B 120.0 . . ?
C31 C32 C33 125.2(3) . . ?
C31 C32 H32 117.4 . . ?
C33 C32 H32 117.4 . . ?
C32 C33 C34 112.54(19) . . ?
C32 C33 B1 110.99(19) . . ?
C34 C33 B1 111.7(2) . . ?
C32 C33 H33 107.1 . . ?
C34 C33 H33 107.1 . . ?
B1 C33 H33 107.1 . . ?
O5 C34 C35 107.8(2) . . ?
O5 C34 C33 110.62(19) . . ?
C35 C34 C33 113.7(2) . . ?
O5 C34 H34 108.2 . . ?
C35 C34 H34 108.2 . . ?
C33 C34 H34 108.2 . . ?
C37 C35 C34 111.3(2) . . ?
C37 C35 C36 110.3(3) . . ?
C34 C35 C36 110.7(2) . . ?
C37 C35 H35 108.1 . . ?
C34 C35 H35 108.1 . . ?
C36 C35 H35 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
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
O1 B1 1.360(3) . ?
O1 C1 1.452(2) . ?
C1 C2 1.536(4) . ?
C1 C3 1.562(3) . ?
C1 H1 0.9800 . ?
B1 O2 1.362(3) . ?
B1 C33 1.590(3) . ?
O2 C2 1.446(3) . ?
C2 C4 1.548(3) . ?
C2 H2 0.9800 . ?
O3 C5 1.418(4) . ?
O3 C3 1.443(3) . ?
C3 C7 1.518(4) . ?
C3 C13 1.522(3) . ?
O4 C6 1.424(4) . ?
O4 C4 1.441(3) . ?
C4 C19 1.521(4) . ?
C4 C25 1.537(3) . ?
O5 C34 1.429(3) . ?
O5 H5 0.82(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.385(4) . ?
C7 C12 1.386(4) . ?
C8 C9 1.374(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.367(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.381(4) . ?
C13 C14 1.396(4) . ?
C14 C15 1.385(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.355(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.358(4) . ?
C19 C20 1.384(4) . ?
C20 C21 1.348(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.357(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.369(4) . ?
C25 C26 1.391(4) . ?
C26 C27 1.396(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.368(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.362(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.299(4) . ?
C31 H31A 0.9300 . ?
C31 H31B 0.9300 . ?
C32 C33 1.504(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.536(3) . ?
C33 H33 0.9800 . ?
C34 C35 1.524(3) . ?
C34 H34 0.9800 . ?
C35 C37 1.522(4) . ?
C35 C36 1.537(4) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 O1 C1 C2 8.3(2) . . . . ?
B1 O1 C1 C3 -115.8(2) . . . . ?
C1 O1 B1 O2 -1.7(3) . . . . ?
C1 O1 B1 C33 179.7(2) . . . . ?
O1 B1 O2 C2 -6.3(3) . . . . ?
C33 B1 O2 C2 172.4(2) . . . . ?
B1 O2 C2 C1 11.0(2) . . . . ?
B1 O2 C2 C4 -112.5(2) . . . . ?
O1 C1 C2 O2 -11.7(2) . . . . ?
C3 C1 C2 O2 109.1(2) . . . . ?
O1 C1 C2 C4 108.7(2) . . . . ?
C3 C1 C2 C4 -130.5(2) . . . . ?
C5 O3 C3 C7 -45.1(3) . . . . ?
C5 O3 C3 C13 -165.8(2) . . . . ?
C5 O3 C3 C1 77.2(3) . . . . ?
O1 C1 C3 O3 175.97(19) . . . . ?
C2 C1 C3 O3 58.4(2) . . . . ?
O1 C1 C3 C7 -62.9(3) . . . . ?
C2 C1 C3 C7 179.61(19) . . . . ?
O1 C1 C3 C13 62.2(3) . . . . ?
C2 C1 C3 C13 -55.3(3) . . . . ?
C6 O4 C4 C19 -43.6(3) . . . . ?
C6 O4 C4 C25 -163.3(3) . . . . ?
C6 O4 C4 C2 80.4(3) . . . . ?
O2 C2 C4 O4 -178.03(18) . . . . ?
C1 C2 C4 O4 64.2(2) . . . . ?
O2 C2 C4 C19 -55.7(3) . . . . ?
C1 C2 C4 C19 -173.44(19) . . . . ?
O2 C2 C4 C25 69.1(2) . . . . ?
C1 C2 C4 C25 -48.6(3) . . . . ?
O3 C3 C7 C8 -61.3(3) . . . . ?
C13 C3 C7 C8 56.0(3) . . . . ?
C1 C3 C7 C8 -179.3(3) . . . . ?
O3 C3 C7 C12 114.8(3) . . . . ?
C13 C3 C7 C12 -127.9(3) . . . . ?
C1 C3 C7 C12 -3.2(4) . . . . ?
C12 C7 C8 C9 0.7(5) . . . . ?
C3 C7 C8 C9 177.1(4) . . . . ?
C7 C8 C9 C10 0.3(7) . . . . ?
C8 C9 C10 C11 -1.1(7) . . . . ?
C9 C10 C11 C12 0.8(6) . . . . ?
C10 C11 C12 C7 0.2(5) . . . . ?
C8 C7 C12 C11 -0.9(4) . . . . ?
C3 C7 C12 C11 -177.1(3) . . . . ?
O3 C3 C13 C18 160.8(2) . . . . ?
C7 C3 C13 C18 40.3(3) . . . . ?
C1 C3 C13 C18 -85.6(3) . . . . ?
O3 C3 C13 C14 -19.3(3) . . . . ?
C7 C3 C13 C14 -139.8(2) . . . . ?
C1 C3 C13 C14 94.2(3) . . . . ?
C18 C13 C14 C15 1.0(4) . . . . ?
C3 C13 C14 C15 -178.9(3) . . . . ?
C13 C14 C15 C16 -1.6(5) . . . . ?
C14 C15 C16 C17 1.5(7) . . . . ?
C15 C16 C17 C18 -0.7(7) . . . . ?
C16 C17 C18 C13 0.0(6) . . . . ?
C14 C13 C18 C17 -0.2(5) . . . . ?
C3 C13 C18 C17 179.7(3) . . . . ?
O4 C4 C19 C24 114.1(3) . . . . ?
C25 C4 C19 C24 -129.9(3) . . . . ?
C2 C4 C19 C24 -5.5(4) . . . . ?
O4 C4 C19 C20 -65.1(3) . . . . ?
C25 C4 C19 C20 51.0(3) . . . . ?
C2 C4 C19 C20 175.4(3) . . . . ?
C24 C19 C20 C21 0.4(6) . . . . ?
C4 C19 C20 C21 179.6(4) . . . . ?
C19 C20 C21 C22 2.7(8) . . . . ?
C20 C21 C22 C23 -4.2(8) . . . . ?
C21 C22 C23 C24 2.7(8) . . . . ?
C20 C19 C24 C23 -1.9(5) . . . . ?
C4 C19 C24 C23 178.9(3) . . . . ?
C22 C23 C24 C19 0.4(7) . . . . ?
O4 C4 C25 C30 -12.3(3) . . . . ?
C19 C4 C25 C30 -132.1(3) . . . . ?
C2 C4 C25 C30 101.3(3) . . . . ?
O4 C4 C25 C26 168.5(2) . . . . ?
C19 C4 C25 C26 48.6(3) . . . . ?
C2 C4 C25 C26 -77.9(3) . . . . ?
C30 C25 C26 C27 -1.3(4) . . . . ?
C4 C25 C26 C27 177.9(2) . . . . ?
C25 C26 C27 C28 1.8(5) . . . . ?
C26 C27 C28 C29 -1.4(6) . . . . ?
C27 C28 C29 C30 0.6(6) . . . . ?
C26 C25 C30 C29 0.5(4) . . . . ?
C4 C25 C30 C29 -178.7(3) . . . . ?
C28 C29 C30 C25 -0.2(5) . . . . ?
C31 C32 C33 C34 122.0(3) . . . . ?
C31 C32 C33 B1 -112.0(3) . . . . ?
O1 B1 C33 C32 -103.8(3) . . . . ?
O2 B1 C33 C32 77.6(3) . . . . ?
O1 B1 C33 C34 22.7(3) . . . . ?
O2 B1 C33 C34 -155.9(2) . . . . ?
C32 C33 C34 O5 62.1(3) . . . . ?
B1 C33 C34 O5 -63.5(2) . . . . ?
C32 C33 C34 C35 -59.3(3) . . . . ?
B1 C33 C34 C35 175.1(2) . . . . ?
O5 C34 C35 C37 174.9(2) . . . . ?
C33 C34 C35 C37 -62.1(3) . . . . ?
O5 C34 C35 C36 51.7(3) . . . . ?
C33 C34 C35 C36 174.8(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659253
