#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:50:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179866 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/62/7016233.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_7016233
loop_
_publ_author_name
'Kreitner, Christoph'
'Geier, Stephen J.'
'Stanlake, Louisa J. E.'
'Caputo, Christopher B.'
'Stephan, Douglas W.'
_publ_section_title
;
 Ring openings of lactone and ring contractions of lactide by
 frustrated Lewis pairs.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6771
_journal_page_last               6777
_journal_paper_doi               10.1039/c1dt10449g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C36 H35 B F15 O4 P'
_chemical_formula_weight         858.42
_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                90.192(8)
_cell_angle_beta                 102.530(8)
_cell_angle_gamma                94.474(7)
_cell_formula_units_Z            2
_cell_length_a                   10.026(2)
_cell_length_b                   12.823(3)
_cell_length_c                   14.762(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1846.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.1260
_diffrn_reflns_av_sigmaI/netI    0.2394
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29856
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.9812
_exptl_absorpt_correction_T_min  0.9594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadads
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.2735
_refine_ls_R_factor_gt           0.0812
_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)+(0.0917P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.2325
_reflns_number_gt                2662
_reflns_number_total             8407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10449g.txt
_cod_data_source_block           ls008_0m
_cod_original_cell_volume        1846.5(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016233
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
P1 P 0.35637(16) 0.12603(11) 0.22532(10) 0.0433(4) Uani 1 1 d . . .
F10 F 0.1791(4) 0.6606(3) -0.1218(2) 0.0878(12) Uani 1 1 d . . .
F16 F -0.0123(8) 0.3385(3) 0.4647(4) 0.191(3) Uani 1 1 d . . .
F17 F -0.1720(7) 0.4131(4) 0.3064(4) 0.149(3) Uani 1 1 d . . .
F18 F -0.0716(4) 0.5725(3) 0.2184(3) 0.0771(12) Uani 1 1 d . . .
F15 F 0.2439(7) 0.4317(4) 0.5323(4) 0.166(3) Uani 1 1 d . . .
F12 F 0.1553(4) 0.4923(2) 0.1536(2) 0.0667(10) Uani 1 1 d . . .
F11 F 0.1577(4) 0.4826(3) -0.0235(2) 0.0750(11) Uani 1 1 d . . .
F9 F 0.1938(4) 0.8503(3) -0.0343(2) 0.0802(11) Uani 1 1 d . . .
F8 F 0.1904(3) 0.8630(2) 0.1437(2) 0.0535(9) Uani 1 1 d . . .
F2 F 0.2043(3) 0.7800(2) 0.4568(2) 0.0554(9) Uani 1 1 d . . .
F3 F 0.0247(3) 0.8886(2) 0.5149(2) 0.0611(10) Uani 1 1 d . . .
F4 F -0.1982(3) 0.9493(3) 0.3928(3) 0.0756(11) Uani 1 1 d . . .
F5 F -0.2322(3) 0.9018(3) 0.2101(3) 0.0852(12) Uani 1 1 d . . .
F6 F -0.0669(3) 0.7809(3) 0.1513(2) 0.0624(10) Uani 1 1 d . . .
F14 F 0.3429(5) 0.5886(3) 0.4465(3) 0.0967(15) Uani 1 1 d . . .
C10 C 0.1755(6) 0.6663(6) -0.0315(4) 0.0623(18) Uani 1 1 d . . .
C11 C 0.1676(6) 0.5780(5) 0.0190(5) 0.0571(17) Uani 1 1 d . . .
C12 C 0.1672(6) 0.5856(5) 0.1110(4) 0.0493(15) Uani 1 1 d . . .
C7 C 0.1761(5) 0.6787(4) 0.1612(4) 0.0423(14) Uani 1 1 d . . .
B1 B 0.1886(7) 0.6932(5) 0.2734(4) 0.0414(16) Uani 1 1 d . . .
C16 C 0.0320(17) 0.4185(7) 0.4185(10) 0.131(6) Uani 1 1 d . . .
C17 C -0.0416(13) 0.4566(6) 0.3400(7) 0.106(4) Uani 1 1 d . . .
C18 C 0.0111(9) 0.5363(5) 0.2959(5) 0.067(2) Uani 1 1 d . . .
C13 C 0.1424(8) 0.5861(4) 0.3255(4) 0.0580(18) Uani 1 1 d . . .
C14 C 0.2139(10) 0.5465(5) 0.4057(6) 0.077(2) Uani 1 1 d . . .
C15 C 0.1617(14) 0.4625(7) 0.4509(7) 0.109(4) Uani 1 1 d . . .
C9 C 0.1863(6) 0.7614(5) 0.0143(5) 0.0561(16) Uani 1 1 d . . .
C8 C 0.1849(6) 0.7652(5) 0.1054(4) 0.0473(15) Uani 1 1 d . . .
C1 C 0.0834(5) 0.7749(4) 0.3006(4) 0.0360(13) Uani 1 1 d . . .
C2 C 0.0968(6) 0.8079(4) 0.3916(4) 0.0409(14) Uani 1 1 d . . .
C3 C 0.0058(6) 0.8642(4) 0.4240(4) 0.0438(14) Uani 1 1 d . . .
C4 C -0.1075(6) 0.8942(4) 0.3621(5) 0.0480(15) Uani 1 1 d . . .
C5 C -0.1247(6) 0.8683(5) 0.2716(5) 0.0523(16) Uani 1 1 d . . .
C6 C -0.0352(6) 0.8080(4) 0.2430(4) 0.0432(14) Uani 1 1 d . . .
C26 C 0.4179(11) 0.2807(6) 0.1049(6) 0.143(4) Uani 1 1 d . . .
H26A H 0.4198 0.2995 0.0409 0.215 Uiso 1 1 calc R . .
H26B H 0.5109 0.2901 0.1435 0.215 Uiso 1 1 calc R . .
H26C H 0.3584 0.3258 0.1290 0.215 Uiso 1 1 calc R . .
C25 C 0.3623(10) 0.1659(6) 0.1070(5) 0.095(3) Uani 1 1 d . . .
C33 C 0.5198(7) 0.1627(5) 0.3137(5) 0.076(2) Uani 1 1 d . . .
C35 C 0.5232(9) 0.0854(5) 0.3949(5) 0.109(3) Uani 1 1 d . . .
H35A H 0.6069 0.1018 0.4426 0.164 Uiso 1 1 calc R . .
H35B H 0.5218 0.0136 0.3716 0.164 Uiso 1 1 calc R . .
H35C H 0.4429 0.0921 0.4218 0.164 Uiso 1 1 calc R . .
C36 C 0.5241(9) 0.2769(5) 0.3488(6) 0.122(3) Uani 1 1 d . . .
H36A H 0.6098 0.2941 0.3945 0.182 Uiso 1 1 calc R . .
H36B H 0.4461 0.2847 0.3777 0.182 Uiso 1 1 calc R . .
H36C H 0.5191 0.3242 0.2964 0.182 Uiso 1 1 calc R . .
C28 C 0.2209(12) 0.1414(8) 0.0432(6) 0.177(6) Uani 1 1 d . . .
H28A H 0.2240 0.1627 -0.0200 0.266 Uiso 1 1 calc R . .
H28B H 0.1532 0.1798 0.0656 0.266 Uiso 1 1 calc R . .
H28C H 0.1951 0.0661 0.0433 0.266 Uiso 1 1 calc R . .
C29 C 0.2006(8) 0.1581(5) 0.2626(7) 0.099(3) Uani 1 1 d . . .
C32 C 0.0795(7) 0.0871(6) 0.2142(8) 0.157(5) Uani 1 1 d . . .
H32A H -0.0027 0.1051 0.2346 0.236 Uiso 1 1 calc R . .
H32B H 0.0964 0.0143 0.2293 0.236 Uiso 1 1 calc R . .
H32C H 0.0658 0.0958 0.1469 0.236 Uiso 1 1 calc R . .
C31 C 0.1718(8) 0.2759(5) 0.2402(7) 0.118(3) Uani 1 1 d . . .
H31A H 0.0886 0.2922 0.2603 0.177 Uiso 1 1 calc R . .
H31B H 0.1592 0.2863 0.1732 0.177 Uiso 1 1 calc R . .
H31C H 0.2497 0.3223 0.2731 0.177 Uiso 1 1 calc R . .
C30 C 0.2162(11) 0.1442(8) 0.3674(8) 0.160(5) Uani 1 1 d . . .
H30A H 0.1321 0.1617 0.3856 0.241 Uiso 1 1 calc R . .
H30B H 0.2937 0.1906 0.4008 0.241 Uiso 1 1 calc R . .
H30C H 0.2329 0.0714 0.3829 0.241 Uiso 1 1 calc R . .
C34 C 0.6454(7) 0.1452(6) 0.2715(7) 0.114(3) Uani 1 1 d . . .
H34A H 0.7299 0.1644 0.3177 0.171 Uiso 1 1 calc R . .
H34B H 0.6428 0.1888 0.2168 0.171 Uiso 1 1 calc R . .
H34C H 0.6427 0.0714 0.2532 0.171 Uiso 1 1 calc R . .
C27 C 0.4588(12) 0.0951(7) 0.0716(6) 0.143(4) Uani 1 1 d . . .
H27A H 0.4643 0.1143 0.0083 0.214 Uiso 1 1 calc R . .
H27B H 0.4228 0.0218 0.0718 0.214 Uiso 1 1 calc R . .
H27C H 0.5504 0.1042 0.1122 0.214 Uiso 1 1 calc R . .
O1 O 0.3270(4) 0.7407(3) 0.3159(2) 0.0457(10) Uani 1 1 d . . .
O2 O 0.4188(5) 0.5255(3) 0.2802(3) 0.0725(13) Uani 1 1 d . . .
O3 O 0.4720(4) 0.8748(3) 0.2002(3) 0.0738(14) Uani 1 1 d . . .
O4 O 0.5539(6) 0.7297(4) 0.1611(4) 0.0997(17) Uani 1 1 d . . .
C19 C 0.4492(6) 0.7177(4) 0.2937(4) 0.0559(17) Uani 1 1 d . . .
C20 C 0.4658(7) 0.6076(6) 0.2589(5) 0.0683(19) Uani 1 1 d . . .
C22 C 0.4877(6) 0.7854(5) 0.2157(5) 0.0597(18) Uani 1 1 d . . .
C21 C 0.5651(11) 0.6227(6) 0.1948(7) 0.115(3) Uani 1 1 d . . .
H21A H 0.6586 0.6231 0.2360 0.138 Uiso 1 1 calc R . .
C23 C 0.5649(6) 0.7419(6) 0.3788(5) 0.082(2) Uani 1 1 d . . .
H23A H 0.5461 0.7008 0.4311 0.123 Uiso 1 1 calc R . .
H23B H 0.5712 0.8166 0.3948 0.123 Uiso 1 1 calc R . .
H23C H 0.6518 0.7238 0.3651 0.123 Uiso 1 1 calc R . .
C24 C 0.5649(13) 0.5554(7) 0.1254(8) 0.179(6) Uani 1 1 d . . .
H24A H 0.6365 0.5793 0.0926 0.269 Uiso 1 1 calc R . .
H24B H 0.4754 0.5515 0.0821 0.269 Uiso 1 1 calc R . .
H24C H 0.5827 0.4860 0.1506 0.269 Uiso 1 1 calc R . .
H1P H 0.356(4) 0.026(3) 0.230(3) 0.043(13) Uiso 1 1 d . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C25 P1 C29 114.2(4) . . ?
C25 P1 C33 113.9(4) . . ?
C29 P1 C33 113.8(4) . . ?
C25 P1 H1P 109.4(19) . . ?
C29 P1 H1P 105(2) . . ?
C33 P1 H1P 98.8(19) . . ?
F10 C10 C11 121.0(6) . . ?
F10 C10 C9 121.2(7) . . ?
C11 C10 C9 117.7(6) . . ?
F11 C11 C12 120.3(6) . . ?
F11 C11 C10 119.6(6) . . ?
C12 C11 C10 120.0(6) . . ?
F12 C12 C11 114.8(5) . . ?
F12 C12 C7 120.0(5) . . ?
C11 C12 C7 125.2(6) . . ?
C12 C7 C8 111.4(5) . . ?
C12 C7 B1 127.5(5) . . ?
C8 C7 B1 120.9(5) . . ?
O1 B1 C7 108.8(5) . . ?
O1 B1 C1 104.7(4) . . ?
C7 B1 C1 113.8(4) . . ?
O1 B1 C13 114.0(5) . . ?
C7 B1 C13 114.5(5) . . ?
C1 B1 C13 100.6(4) . . ?
F16 C16 C17 124.4(14) . . ?
F16 C16 C15 118.0(14) . . ?
C17 C16 C15 117.7(10) . . ?
C16 C17 C18 121.0(11) . . ?
C16 C17 F17 118.4(9) . . ?
C18 C17 F17 120.6(11) . . ?
C17 C18 F18 117.4(9) . . ?
C17 C18 C13 124.6(9) . . ?
F18 C18 C13 118.0(6) . . ?
C14 C13 C18 113.0(7) . . ?
C14 C13 B1 126.2(7) . . ?
C18 C13 B1 120.1(6) . . ?
C13 C14 F14 120.9(7) . . ?
C13 C14 C15 122.9(9) . . ?
F14 C14 C15 116.2(9) . . ?
C16 C15 F15 122.3(11) . . ?
C16 C15 C14 120.7(11) . . ?
F15 C15 C14 116.9(11) . . ?
C8 C9 F9 120.9(6) . . ?
C8 C9 C10 120.2(6) . . ?
F9 C9 C10 118.9(6) . . ?
C9 C8 F8 115.8(5) . . ?
C9 C8 C7 125.4(6) . . ?
F8 C8 C7 118.8(5) . . ?
C2 C1 C6 111.8(5) . . ?
C2 C1 B1 120.4(5) . . ?
C6 C1 B1 127.3(5) . . ?
F2 C2 C3 115.2(5) . . ?
F2 C2 C1 119.3(5) . . ?
C3 C2 C1 125.4(5) . . ?
F3 C3 C2 121.0(5) . . ?
F3 C3 C4 120.2(5) . . ?
C2 C3 C4 118.8(5) . . ?
F4 C4 C5 121.3(5) . . ?
F4 C4 C3 119.5(6) . . ?
C5 C4 C3 119.1(5) . . ?
C4 C5 F5 119.3(5) . . ?
C4 C5 C6 120.1(5) . . ?
F5 C5 C6 120.6(5) . . ?
F6 C6 C5 115.3(5) . . ?
F6 C6 C1 120.0(5) . . ?
C5 C6 C1 124.6(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C25 C26 113.5(7) . . ?
C28 C25 C27 105.6(7) . . ?
C26 C25 C27 109.2(8) . . ?
C28 C25 P1 109.4(7) . . ?
C26 C25 P1 111.5(5) . . ?
C27 C25 P1 107.3(5) . . ?
C36 C33 C34 111.3(6) . . ?
C36 C33 C35 110.6(6) . . ?
C34 C33 C35 107.1(6) . . ?
C36 C33 P1 111.0(5) . . ?
C34 C33 P1 109.9(5) . . ?
C35 C33 P1 106.8(5) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C29 C30 107.8(8) . . ?
C32 C29 C31 109.5(7) . . ?
C30 C29 C31 108.0(7) . . ?
C32 C29 P1 110.3(6) . . ?
C30 C29 P1 111.0(6) . . ?
C31 C29 P1 110.1(5) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 O1 B1 126.6(4) . . ?
C22 O4 C21 109.6(5) . . ?
O1 C19 C23 108.3(5) . . ?
O1 C19 C20 120.3(5) . . ?
C23 C19 C20 106.8(5) . . ?
O1 C19 C22 113.5(5) . . ?
C23 C19 C22 105.6(5) . . ?
C20 C19 C22 101.2(5) . . ?
O2 C20 C21 125.5(6) . . ?
O2 C20 C19 128.8(7) . . ?
C21 C20 C19 105.6(6) . . ?
O3 C22 O4 119.3(6) . . ?
O3 C22 C19 129.3(6) . . ?
O4 C22 C19 111.3(5) . . ?
C24 C21 O4 111.1(8) . . ?
C24 C21 C20 122.3(9) . . ?
O4 C21 C20 105.9(6) . . ?
C24 C21 H21A 105.4 . . ?
O4 C21 H21A 105.4 . . ?
C20 C21 H21A 105.4 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
P1 C25 1.833(7) . ?
P1 C29 1.840(7) . ?
P1 C33 1.885(7) . ?
P1 H1P 1.28(4) . ?
F10 C10 1.344(6) . ?
F16 C16 1.334(10) . ?
F17 C17 1.367(12) . ?
F18 C18 1.365(8) . ?
F15 C15 1.379(11) . ?
F12 C12 1.363(6) . ?
F11 C11 1.359(6) . ?
F9 C9 1.355(7) . ?
F8 C8 1.366(6) . ?
F2 C2 1.353(6) . ?
F3 C3 1.346(6) . ?
F4 C4 1.345(6) . ?
F5 C5 1.348(6) . ?
F6 C6 1.359(6) . ?
F14 C14 1.371(9) . ?
C10 C11 1.364(9) . ?
C10 C9 1.378(8) . ?
C11 C12 1.363(8) . ?
C12 C7 1.389(7) . ?
C7 C8 1.394(7) . ?
C7 B1 1.642(8) . ?
B1 O1 1.476(7) . ?
B1 C1 1.650(8) . ?
B1 C13 1.660(9) . ?
C16 C17 1.347(15) . ?
C16 C15 1.361(15) . ?
C17 C18 1.348(10) . ?
C18 C13 1.396(9) . ?
C13 C14 1.366(9) . ?
C14 C15 1.396(11) . ?
C9 C8 1.348(8) . ?
C1 C2 1.381(7) . ?
C1 C6 1.400(7) . ?
C2 C3 1.368(7) . ?
C3 C4 1.377(8) . ?
C4 C5 1.346(7) . ?
C5 C6 1.361(7) . ?
C26 C25 1.536(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 C28 1.531(12) . ?
C25 C27 1.545(11) . ?
C33 C36 1.546(9) . ?
C33 C34 1.551(10) . ?
C33 C35 1.555(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C32 1.503(10) . ?
C29 C30 1.533(12) . ?
C29 C31 1.583(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O1 C19 1.388(7) . ?
O2 C20 1.191(7) . ?
O3 C22 1.186(7) . ?
O4 C22 1.379(7) . ?
O4 C21 1.465(8) . ?
C19 C23 1.526(8) . ?
C19 C20 1.533(8) . ?
C19 C22 1.542(9) . ?
C20 C21 1.518(10) . ?
C21 C24 1.338(11) . ?
C21 H21A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
