#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:08:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179314 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/11/4321168.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_4321168
loop_
_publ_author_name
'Kent D. Redwine'
'William L. Wilson'
'Donald G. Moses'
'Vincent J. Catalano'
'John H. Nelson'
_publ_section_title
;
 Cooperative Diastereoselectivity of Palladium- and Platinum-Promoted
 Intramolecular [4+2] Diels-Alder Cycloaddition Reactions of
 3,4-Dimethyl-1-phenylphosphole
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3392
_journal_page_last               3402
_journal_paper_doi               10.1021/ic990885j
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C41 H46 B2 F8 N2 O P2 Pt'
_chemical_formula_weight         1013.45
_chemical_name_common            5b
_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                103.653(11)
_cell_angle_beta                 97.355(7)
_cell_angle_gamma                109.097(11)
_cell_formula_units_Z            2
_cell_length_a                   10.5377(8)
_cell_length_b                   12.055(2)
_cell_length_c                   18.4919(17)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.91
_cell_measurement_theta_min      4.01
_cell_volume                     2102.5(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_method       'ω 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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8629
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.483
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5395
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .46
_exptl_crystal_size_min          .42
_refine_diff_density_max         1.553
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0527P)²+3.0329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                6233
_reflns_number_total             7321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990885j_8.cif
_cod_data_source_block           jhn144a
_cod_original_cell_volume        2102.4(4)
_cod_database_code               4321168
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
Pt1 Pt 0.67730(2) 0.67082(2) 0.288380(14) 0.03333(10) Uani 1 1 d . . .
P1 P 0.47211(15) 0.53619(14) 0.21740(9) 0.0330(3) Uani 1 1 d . . .
P2 P 0.76484(15) 0.52395(15) 0.28339(10) 0.0354(4) Uani 1 1 d . . .
N1 N 0.5913(5) 0.8095(5) 0.3028(3) 0.0391(12) Uani 1 1 d . . .
N2 N 0.8758(5) 0.8076(5) 0.3431(3) 0.0437(13) Uani 1 1 d . . .
C1 C 0.3400(6) 0.6018(6) 0.2005(3) 0.0347(13) Uani 1 1 d . . .
H1A H 0.2970 0.6210 0.2433 0.042 Uiso 1 1 calc R . .
C2 C 0.4284(7) 0.7149(6) 0.1772(4) 0.0417(15) Uani 1 1 d . . .
H2A H 0.3650 0.7390 0.1466 0.050 Uiso 1 1 calc R . .
C3 C 0.5115(7) 0.6644(6) 0.1247(4) 0.0419(15) Uani 1 1 d . . .
H3A H 0.6095 0.7070 0.1464 0.050 Uiso 1 1 calc R . .
H3B H 0.4913 0.6758 0.0749 0.050 Uiso 1 1 calc R . .
C4 C 0.4689(6) 0.5262(6) 0.1173(4) 0.0385(14) Uani 1 1 d . . .
H4A H 0.5271 0.4860 0.0940 0.046 Uiso 1 1 calc R . .
C5 C 0.3163(6) 0.4646(6) 0.0824(4) 0.0413(15) Uani 1 1 d . . .
C6 C 0.2449(6) 0.5061(6) 0.1294(4) 0.0398(14) Uani 1 1 d . . .
C7 C 0.2628(8) 0.3724(7) 0.0037(4) 0.063(2) Uani 1 1 d . . .
H7A H 0.3388 0.3608 -0.0162 0.094 Uiso 1 1 calc R . .
H7B H 0.2138 0.4025 -0.0295 0.094 Uiso 1 1 calc R . .
H7C H 0.2019 0.2955 0.0069 0.094 Uiso 1 1 calc R . .
C8 C 0.0905(7) 0.4717(8) 0.1151(5) 0.062(2) Uani 1 1 d . . .
H8A H 0.0674 0.5155 0.1587 0.093 Uiso 1 1 calc R . .
H8B H 0.0462 0.3849 0.1065 0.093 Uiso 1 1 calc R . .
H8C H 0.0598 0.4930 0.0709 0.093 Uiso 1 1 calc R . .
C9 C 0.3977(6) 0.3910(6) 0.2360(4) 0.0380(14) Uani 1 1 d . . .
C10 C 0.4044(6) 0.3921(6) 0.3116(4) 0.0438(15) Uani 1 1 d . . .
H10A H 0.4452 0.4658 0.3507 0.053 Uiso 1 1 calc R . .
C11 C 0.3498(8) 0.2823(8) 0.3281(5) 0.063(2) Uani 1 1 d . . .
H11A H 0.3544 0.2824 0.3787 0.075 Uiso 1 1 calc R . .
C12 C 0.2892(8) 0.1739(8) 0.2710(6) 0.066(2) Uani 1 1 d . . .
H12A H 0.2525 0.1007 0.2829 0.079 Uiso 1 1 calc R . .
C13 C 0.2823(8) 0.1723(7) 0.1973(6) 0.067(2) Uani 1 1 d . . .
H13A H 0.2410 0.0979 0.1587 0.080 Uiso 1 1 calc R . .
C14 C 0.3358(7) 0.2793(6) 0.1790(4) 0.0540(18) Uani 1 1 d . . .
H14A H 0.3307 0.2772 0.1280 0.065 Uiso 1 1 calc R . .
C15 C 0.5016(7) 0.8195(6) 0.2486(4) 0.0428(15) Uani 1 1 d . . .
C16 C 0.4604(8) 0.9199(7) 0.2641(5) 0.059(2) Uani 1 1 d . . .
H16A H 0.4025 0.9301 0.2260 0.070 Uiso 1 1 calc R . .
C17 C 0.5054(8) 1.0036(7) 0.3354(5) 0.065(2) Uani 1 1 d . . .
H17A H 0.4784 1.0708 0.3452 0.078 Uiso 1 1 calc R . .
C18 C 0.5900(8) 0.9890(7) 0.3927(5) 0.062(2) Uani 1 1 d . . .
H18A H 0.6178 1.0429 0.4420 0.075 Uiso 1 1 calc R . .
C19 C 0.6313(7) 0.8908(6) 0.3735(4) 0.0482(17) Uani 1 1 d . . .
H19A H 0.6897 0.8798 0.4110 0.058 Uiso 1 1 calc R . .
C20 C 0.9509(6) 0.5808(6) 0.3216(4) 0.0396(14) Uani 1 1 d . . .
H20A H 1.0090 0.6173 0.2896 0.048 Uiso 1 1 calc R . .
C21 C 0.9601(7) 0.6697(7) 0.4000(4) 0.0466(16) Uani 1 1 d . . .
H21A H 1.0438 0.6795 0.4349 0.056 Uiso 1 1 calc R . .
C22 C 0.8347(7) 0.5998(7) 0.4291(4) 0.0507(17) Uani 1 1 d . . .
H22A H 0.7726 0.6440 0.4341 0.061 Uiso 1 1 calc R . .
H22B H 0.8653 0.5914 0.4786 0.061 Uiso 1 1 calc R . .
C23 C 0.7607(6) 0.4710(6) 0.3690(4) 0.0446(16) Uani 1 1 d . . .
H23A H 0.6693 0.4226 0.3743 0.054 Uiso 1 1 calc R . .
C24 C 0.8607(7) 0.4061(7) 0.3625(4) 0.0481(17) Uani 1 1 d . . .
C25 C 0.9668(6) 0.4675(7) 0.3369(4) 0.0463(16) Uani 1 1 d . . .
C26 C 0.8395(9) 0.2937(8) 0.3874(5) 0.072(2) Uani 1 1 d . . .
H26A H 0.7534 0.2704 0.4029 0.109 Uiso 1 1 calc R . .
H26B H 0.9133 0.3103 0.4295 0.109 Uiso 1 1 calc R . .
H26C H 0.8381 0.2280 0.3458 0.109 Uiso 1 1 calc R . .
C27 C 1.0961(8) 0.4416(8) 0.3280(5) 0.068(2) Uani 1 1 d . . .
H27A H 1.1540 0.5015 0.3082 0.102 Uiso 1 1 calc R . .
H27B H 1.0715 0.3610 0.2933 0.102 Uiso 1 1 calc R . .
H27C H 1.1448 0.4460 0.3768 0.102 Uiso 1 1 calc R . .
C28 C 0.7176(6) 0.3997(6) 0.1959(4) 0.0404(15) Uani 1 1 d . . .
C29 C 0.7595(7) 0.4307(7) 0.1326(4) 0.0524(18) Uani 1 1 d . . .
H29A H 0.8118 0.5116 0.1363 0.063 Uiso 1 1 calc R . .
C30 C 0.7218(9) 0.3391(9) 0.0640(5) 0.072(2) Uani 1 1 d . . .
H30A H 0.7505 0.3584 0.0215 0.086 Uiso 1 1 calc R . .
C31 C 0.6431(10) 0.2204(10) 0.0577(7) 0.090(3) Uani 1 1 d . . .
H31A H 0.6175 0.1600 0.0109 0.108 Uiso 1 1 calc R . .
C32 C 0.6017(10) 0.1900(8) 0.1204(7) 0.082(3) Uani 1 1 d . . .
H32A H 0.5481 0.1093 0.1164 0.099 Uiso 1 1 calc R . .
C33 C 0.6403(8) 0.2803(7) 0.1892(5) 0.0585(19) Uani 1 1 d . . .
H33A H 0.6135 0.2600 0.2318 0.070 Uiso 1 1 calc R . .
C34 C 0.9744(7) 0.7949(7) 0.3922(4) 0.0486(17) Uani 1 1 d . . .
C35 C 1.0971(8) 0.8940(8) 0.4289(5) 0.067(2) Uani 1 1 d . . .
H35A H 1.1637 0.8850 0.4627 0.080 Uiso 1 1 calc R . .
C36 C 1.1197(9) 1.0059(8) 0.4149(5) 0.076(3) Uani 1 1 d . . .
H36A H 1.1999 1.0732 0.4406 0.091 Uiso 1 1 calc R . .
C37 C 1.0244(8) 1.0167(8) 0.3638(5) 0.066(2) Uani 1 1 d . . .
H37A H 1.0397 1.0901 0.3520 0.080 Uiso 1 1 calc R . .
C38 C 0.9039(7) 0.9167(7) 0.3294(4) 0.0540(18) Uani 1 1 d . . .
H38A H 0.8383 0.9253 0.2947 0.065 Uiso 1 1 calc R . .
B1 B 1.4330(12) 0.7049(10) 0.4696(6) 0.069(3) Uani 1 1 d . . .
F1 F 1.3357(10) 0.7570(9) 0.4601(7) 0.206(5) Uani 1 1 d . . .
F2 F 1.4419(11) 0.6683(6) 0.4018(5) 0.185(5) Uani 1 1 d . . .
F3 F 1.5392(9) 0.8034(8) 0.5168(4) 0.160(3) Uani 1 1 d . . .
F8 F 0.9397(10) 0.7237(8) 0.1653(5) 0.184(4) Uani 1 1 d . . .
B2 B 1.0583(12) 0.8027(10) 0.1655(9) 0.085(4) Uani 1 1 d . . .
F7 F 1.1072(14) 0.7670(14) 0.1076(6) 0.236(7) Uani 1 1 d . . .
F6 F 1.0439(16) 0.8982(9) 0.1634(10) 0.284(8) Uani 1 1 d . . .
F5 F 1.1338(10) 0.8124(17) 0.2300(6) 0.272(8) Uani 1 1 d . . .
F4 F 1.3804(8) 0.6148(8) 0.4999(5) 0.148(3) Uani 1 1 d . . .
C39 C 0.886(3) 0.107(2) 0.1783(11) 0.244(14) Uani 1 1 d . . .
H39A H 0.8529 0.0982 0.2233 0.367 Uiso 1 1 calc R . .
H39B H 0.8877 0.1840 0.1710 0.367 Uiso 1 1 calc R . .
H39C H 0.9778 0.1067 0.1842 0.367 Uiso 1 1 calc R . .
C40 C 0.7997(17) 0.0107(16) 0.1152(18) 0.168(10) Uani 1 1 d . . .
C41 C 0.822(3) -0.001(3) 0.0423(14) 0.272(17) Uani 1 1 d . . .
H41A H 0.7505 -0.0737 0.0075 0.409 Uiso 1 1 calc R . .
H41B H 0.9097 -0.0077 0.0410 0.409 Uiso 1 1 calc R . .
H41C H 0.8196 0.0696 0.0276 0.409 Uiso 1 1 calc R . .
O1 O 0.697(2) -0.0507(16) 0.118(2) 0.387(19) Uani 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Pt Pt -1.7033 8.3905 '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
N2 Pt1 N1 89.8(2) . . ?
N2 Pt1 P1 172.40(16) . . ?
N1 Pt1 P1 88.31(14) . . ?
N2 Pt1 P2 90.06(15) . . ?
N1 Pt1 P2 174.97(15) . . ?
P1 Pt1 P2 92.49(6) . . ?
C9 P1 C4 115.0(3) . . ?
C9 P1 C1 110.4(3) . . ?
C4 P1 C1 81.6(3) . . ?
C9 P1 Pt1 119.5(2) . . ?
C4 P1 Pt1 109.1(2) . . ?
C1 P1 Pt1 115.4(2) . . ?
C28 P2 C20 109.6(3) . . ?
C28 P2 C23 113.0(3) . . ?
C20 P2 C23 81.9(3) . . ?
C28 P2 Pt1 119.3(2) . . ?
C20 P2 Pt1 114.6(2) . . ?
C23 P2 Pt1 112.4(2) . . ?
C15 N1 C19 119.6(6) . . ?
C15 N1 Pt1 125.3(4) . . ?
C19 N1 Pt1 115.1(4) . . ?
C38 N2 C34 117.6(6) . . ?
C38 N2 Pt1 116.7(4) . . ?
C34 N2 Pt1 125.6(5) . . ?
C6 C1 C2 108.2(5) . . ?
C6 C1 P1 100.7(4) . . ?
C2 C1 P1 98.7(4) . . ?
C15 C2 C3 120.1(5) . . ?
C15 C2 C1 108.1(5) . . ?
C3 C2 C1 104.7(5) . . ?
C2 C3 C4 107.1(5) . . ?
C5 C4 C3 108.0(5) . . ?
C5 C4 P1 101.4(4) . . ?
C3 C4 P1 98.3(4) . . ?
C6 C5 C4 110.4(6) . . ?
C6 C5 C7 128.5(6) . . ?
C4 C5 C7 121.1(6) . . ?
C5 C6 C1 110.7(5) . . ?
C5 C6 C8 127.3(6) . . ?
C1 C6 C8 121.8(6) . . ?
C10 C9 C14 118.8(6) . . ?
C10 C9 P1 117.6(5) . . ?
C14 C9 P1 123.6(5) . . ?
C11 C10 C9 119.3(7) . . ?
C12 C11 C10 120.7(8) . . ?
C13 C12 C11 120.3(7) . . ?
C12 C13 C14 120.5(8) . . ?
C13 C14 C9 120.4(7) . . ?
N1 C15 C16 119.4(6) . . ?
N1 C15 C2 120.5(5) . . ?
C16 C15 C2 119.4(6) . . ?
C17 C16 C15 120.1(7) . . ?
C16 C17 C18 120.7(7) . . ?
C17 C18 C19 116.7(7) . . ?
N1 C19 C18 123.3(7) . . ?
C25 C20 C21 107.1(5) . . ?
C25 C20 P2 101.0(4) . . ?
C21 C20 P2 99.2(4) . . ?
C34 C21 C22 118.2(6) . . ?
C34 C21 C20 110.4(5) . . ?
C22 C21 C20 105.1(5) . . ?
C21 C22 C23 106.7(5) . . ?
C24 C23 C22 108.7(5) . . ?
C24 C23 P2 101.1(4) . . ?
C22 C23 P2 97.1(4) . . ?
C25 C24 C26 128.3(7) . . ?
C25 C24 C23 110.5(6) . . ?
C26 C24 C23 121.1(6) . . ?
C24 C25 C27 128.4(7) . . ?
C24 C25 C20 111.2(6) . . ?
C27 C25 C20 120.3(6) . . ?
C33 C28 C29 119.8(7) . . ?
C33 C28 P2 123.2(6) . . ?
C29 C28 P2 116.9(5) . . ?
C30 C29 C28 118.7(8) . . ?
C31 C30 C29 121.0(9) . . ?
C30 C31 C32 120.1(9) . . ?
C33 C32 C31 119.2(9) . . ?
C28 C33 C32 121.1(8) . . ?
N2 C34 C35 120.4(7) . . ?
N2 C34 C21 120.3(6) . . ?
C35 C34 C21 118.8(7) . . ?
C36 C35 C34 119.9(8) . . ?
C37 C36 C35 119.5(8) . . ?
C36 C37 C38 118.7(8) . . ?
N2 C38 C37 123.8(7) . . ?
F2 B1 F4 114.0(9) . . ?
F2 B1 F3 117.4(10) . . ?
F4 B1 F3 115.1(10) . . ?
F2 B1 F1 100.5(11) . . ?
F4 B1 F1 106.8(10) . . ?
F3 B1 F1 100.1(9) . . ?
F6 B2 F7 107.8(15) . . ?
F6 B2 F8 108.3(13) . . ?
F7 B2 F8 113.1(12) . . ?
F6 B2 F5 113.0(15) . . ?
F7 B2 F5 112.5(12) . . ?
F8 B2 F5 102.1(13) . . ?
O1 C40 C41 114(3) . . ?
O1 C40 C39 122(3) . . ?
C41 C40 C39 123(2) . . ?
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
Pt1 N2 2.128(5) . ?
Pt1 N1 2.129(5) . ?
Pt1 P1 2.2369(16) . ?
Pt1 P2 2.2377(16) . ?
P1 C9 1.803(6) . ?
P1 C4 1.821(6) . ?
P1 C1 1.841(6) . ?
P2 C28 1.809(7) . ?
P2 C20 1.830(6) . ?
P2 C23 1.843(7) . ?
N1 C15 1.341(8) . ?
N1 C19 1.354(8) . ?
N2 C38 1.343(9) . ?
N2 C34 1.363(8) . ?
C1 C6 1.501(9) . ?
C1 C2 1.569(9) . ?
C2 C15 1.498(9) . ?
C2 C3 1.540(9) . ?
C3 C4 1.544(9) . ?
C4 C5 1.510(8) . ?
C5 C6 1.334(9) . ?
C5 C7 1.512(9) . ?
C6 C8 1.512(9) . ?
C9 C10 1.388(9) . ?
C9 C14 1.389(10) . ?
C10 C11 1.383(10) . ?
C11 C12 1.364(12) . ?
C12 C13 1.351(12) . ?
C13 C14 1.370(10) . ?
C15 C16 1.395(10) . ?
C16 C17 1.372(11) . ?
C17 C18 1.377(11) . ?
C18 C19 1.377(10) . ?
C20 C25 1.515(9) . ?
C20 C21 1.556(9) . ?
C21 C34 1.509(10) . ?
C21 C22 1.554(9) . ?
C22 C23 1.557(10) . ?
C23 C24 1.504(9) . ?
C24 C25 1.335(9) . ?
C24 C26 1.490(10) . ?
C25 C27 1.514(9) . ?
C28 C33 1.369(10) . ?
C28 C29 1.391(10) . ?
C29 C30 1.381(11) . ?
C30 C31 1.367(14) . ?
C31 C32 1.378(14) . ?
C32 C33 1.375(12) . ?
C34 C35 1.394(10) . ?
C35 C36 1.383(12) . ?
C36 C37 1.349(12) . ?
C37 C38 1.378(10) . ?
B1 F2 1.253(12) . ?
B1 F4 1.332(12) . ?
B1 F3 1.347(12) . ?
B1 F1 1.381(14) . ?
F8 B2 1.300(14) . ?
B2 F6 1.218(15) . ?
B2 F7 1.290(16) . ?
B2 F5 1.304(16) . ?
C39 C40 1.39(3) . ?
C40 O1 1.107(18) . ?
C40 C41 1.38(3) . ?
