#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:57:49 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178762 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/16/4101668.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_4101668
loop_
_publ_author_name
'Duffey, Trisha A.'
'Shaw, Scott A.'
'Vedejs, Edwin'
_publ_section_title
;
 AcOLeDMAP and BnOLeDMAP: conformationally restricted nucleophilic
 catalysts for enantioselective rearrangement of indolyl acetates and
 carbonates.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14
_journal_page_last               15
_journal_paper_doi               10.1021/ja805541u
_journal_volume                  131
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C25 H20 Br N O3'
_chemical_formula_sum            'C25 H20 Br N O3'
_chemical_formula_weight         462.33
_chemical_name_systematic
;
 ?
;
_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                103.179(3)
_cell_angle_beta                 96.629(3)
_cell_angle_gamma                109.845(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2377(18)
_cell_length_b                   10.127(3)
_cell_length_c                   15.948(4)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      2.23
_cell_volume                     1046.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART-1K'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_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            44052
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.991
_exptl_absorpt_correction_T_max  0.6709
_exptl_absorpt_correction_T_min  0.4880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  Blessing, R. Acta Cryst. (1995) A51 33-38.
  Sheldrick, G.  SADABS (Version 2.10) Bruker/Siemens area
  detector absorption and other corrections, University of
  Gottingen, Germany 2003.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         10446
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0323P)²+0.1911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                9314
_reflns_number_total             10446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805541u_si_003.cif
_cod_data_source_block           td27
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_cell_volume        1046.5(5)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4101668
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.04101(3) 0.84117(2) 0.249497(15) 0.03011(6) Uani 1 1 d . . .
Br2 Br 0.71607(2) 0.95741(2) 0.511901(14) 0.03066(6) Uani 1 1 d . . .
N1 N 0.1447(3) 0.49920(18) 0.15782(11) 0.0192(3) Uani 1 1 d . . .
N2 N -0.0861(3) 0.70828(18) 0.61062(11) 0.0200(3) Uani 1 1 d . . .
O1 O -0.0724(2) 0.45137(19) 0.02544(11) 0.0306(4) Uani 1 1 d . . .
O2 O 0.3721(3) 0.5266(2) -0.09431(11) 0.0451(5) Uani 1 1 d . . .
O3 O 0.0546(2) 0.47019(17) 0.28527(10) 0.0292(4) Uani 1 1 d . . .
O4 O -0.1505(3) 0.78412(18) 0.74981(11) 0.0314(4) Uani 1 1 d . . .
O5 O 0.3998(3) 1.0569(2) 0.84831(12) 0.0408(4) Uani 1 1 d . . .
O6 O -0.3093(2) 0.56735(17) 0.48330(10) 0.0274(3) Uani 1 1 d . . .
C1 C 0.7598(3) 0.7351(2) 0.22560(14) 0.0227(4) Uani 1 1 d . . .
C2 C 0.6712(4) 0.6862(2) 0.29113(14) 0.0224(4) Uani 1 1 d . . .
H2A H 0.7521 0.7068 0.3474 0.027 Uiso 1 1 calc R . .
C3 C 0.4663(3) 0.6077(2) 0.27539(14) 0.0199(4) Uani 1 1 d . . .
H3A H 0.4054 0.5719 0.3196 0.024 Uiso 1 1 calc R . .
C4 C 0.3528(3) 0.5829(2) 0.19317(13) 0.0179(4) Uani 1 1 d . . .
C5 C 0.0937(3) 0.5031(2) 0.07081(14) 0.0224(4) Uani 1 1 d . . .
C6 C 0.2868(3) 0.5910(2) 0.04500(13) 0.0215(4) Uani 1 1 d . . .
C7 C 0.4423(3) 0.6357(2) 0.12821(13) 0.0205(4) Uani 1 1 d . . .
C8 C 0.6470(3) 0.7109(2) 0.14328(14) 0.0219(4) Uani 1 1 d . . .
H8A H 0.7086 0.7450 0.0988 0.026 Uiso 1 1 calc R . .
C9 C 0.3365(3) 0.4897(3) -0.02982(14) 0.0273(5) Uani 1 1 d . . .
C10 C 0.3410(5) 0.3512(3) -0.01552(18) 0.0415(6) Uani 1 1 d . . .
H10A H 0.2034 0.2789 -0.0280 0.062 Uiso 1 1 calc R . .
H10B H 0.4051 0.3695 0.0458 0.062 Uiso 1 1 calc R . .
H10C H 0.4175 0.3136 -0.0549 0.062 Uiso 1 1 calc R . .
C11 C 0.2598(4) 0.7196(3) 0.01818(16) 0.0309(5) Uani 1 1 d . . .
H11A H 0.2297 0.7815 0.0672 0.046 Uiso 1 1 calc R . .
H11B H 0.1486 0.6825 -0.0331 0.046 Uiso 1 1 calc R . .
H11C H 0.3837 0.7773 0.0032 0.046 Uiso 1 1 calc R . .
C12 C 0.0119(3) 0.4264(2) 0.20671(13) 0.0205(4) Uani 1 1 d . . .
C13 C -0.1693(3) 0.2891(2) 0.15259(13) 0.0202(4) Uani 1 1 d . . .
H13A H -0.2552 0.3202 0.1139 0.024 Uiso 1 1 calc R . .
C14 C -0.2938(3) 0.2214(2) 0.21359(13) 0.0199(4) Uani 1 1 d . . .
C15 C -0.3801(3) 0.3020(2) 0.26706(16) 0.0273(5) Uani 1 1 d . . .
H15A H -0.3644 0.3974 0.2633 0.033 Uiso 1 1 calc R . .
C16 C -0.4883(3) 0.2460(3) 0.32560(16) 0.0290(5) Uani 1 1 d . . .
H16A H -0.5457 0.3029 0.3617 0.035 Uiso 1 1 calc R . .
C17 C -0.5129(3) 0.1074(3) 0.33158(15) 0.0264(5) Uani 1 1 d . . .
H17A H -0.5838 0.0697 0.3729 0.032 Uiso 1 1 calc R . .
C18 C -0.4339(4) 0.0243(3) 0.27711(16) 0.0253(5) Uani 1 1 d . . .
H18A H -0.4534 -0.0720 0.2801 0.030 Uiso 1 1 calc R . .
C19 C -0.3259(3) 0.0799(3) 0.21781(16) 0.0229(5) Uani 1 1 d . . .
H19A H -0.2738 0.0209 0.1801 0.028 Uiso 1 1 calc R . .
C20 C -0.0994(3) 0.1836(2) 0.09355(14) 0.0218(4) Uani 1 1 d . . .
C21 C 0.0661(3) 0.1553(2) 0.12588(15) 0.0259(5) Uani 1 1 d . . .
H21A H 0.1397 0.2061 0.1845 0.031 Uiso 1 1 calc R . .
C22 C 0.1245(4) 0.0539(3) 0.07340(18) 0.0349(5) Uani 1 1 d . . .
H22A H 0.2373 0.0353 0.0962 0.042 Uiso 1 1 calc R . .
C23 C 0.0187(5) -0.0201(3) -0.01203(19) 0.0414(7) Uani 1 1 d . . .
H23A H 0.0592 -0.0892 -0.0482 0.050 Uiso 1 1 calc R . .
C24 C -0.1472(5) 0.0068(3) -0.04501(18) 0.0404(6) Uani 1 1 d . . .
H24A H -0.2206 -0.0446 -0.1036 0.049 Uiso 1 1 calc R . .
C25 C -0.2060(4) 0.1083(3) 0.00727(15) 0.0295(5) Uani 1 1 d . . .
H25A H -0.3191 0.1266 -0.0157 0.035 Uiso 1 1 calc R . .
C26 C 0.4601(3) 0.8724(2) 0.53709(15) 0.0235(4) Uani 1 1 d . . .
C27 C 0.2945(3) 0.7896(2) 0.46913(14) 0.0221(4) Uani 1 1 d . . .
H27A H 0.3109 0.7742 0.4099 0.027 Uiso 1 1 calc R . .
C28 C 0.1045(3) 0.7288(2) 0.48638(14) 0.0196(4) Uani 1 1 d . . .
H28A H -0.0090 0.6711 0.4399 0.024 Uiso 1 1 calc R . .
C29 C 0.0861(3) 0.7553(2) 0.57371(14) 0.0184(4) Uani 1 1 d . . .
C30 C -0.0343(3) 0.7792(2) 0.70215(14) 0.0221(4) Uani 1 1 d . . .
C31 C 0.1948(3) 0.8480(2) 0.72953(14) 0.0225(4) Uani 1 1 d . . .
C32 C 0.2546(3) 0.8373(2) 0.64158(13) 0.0208(4) Uani 1 1 d . . .
C33 C 0.4438(3) 0.8967(2) 0.62442(14) 0.0232(4) Uani 1 1 d . . .
H33A H 0.5583 0.9520 0.6708 0.028 Uiso 1 1 calc R . .
C34 C 0.2694(3) 1.0092(2) 0.78347(14) 0.0253(5) Uani 1 1 d . . .
C35 C 0.1768(4) 1.1034(3) 0.74918(17) 0.0360(6) Uani 1 1 d . . .
H35A H 0.0521 1.0942 0.7701 0.054 Uiso 1 1 calc R . .
H35B H 0.1470 1.0718 0.6846 0.054 Uiso 1 1 calc R . .
H35C H 0.2707 1.2058 0.7704 0.054 Uiso 1 1 calc R . .
C36 C 0.2674(4) 0.7560(3) 0.78014(15) 0.0315(5) Uani 1 1 d . . .
H36A H 0.2189 0.6544 0.7432 0.047 Uiso 1 1 calc R . .
H36B H 0.2150 0.7590 0.8342 0.047 Uiso 1 1 calc R . .
H36C H 0.4146 0.7961 0.7952 0.047 Uiso 1 1 calc R . .
C37 C -0.2732(3) 0.5977(2) 0.56224(13) 0.0204(4) Uani 1 1 d . . .
C38 C -0.4109(3) 0.5186(2) 0.61630(13) 0.0199(4) Uani 1 1 d . . .
H38A H -0.4513 0.5923 0.6548 0.024 Uiso 1 1 calc R . .
C39 C -0.3008(3) 0.4598(2) 0.67589(13) 0.0208(4) Uani 1 1 d . . .
C40 C -0.1691(3) 0.3959(2) 0.64658(15) 0.0262(5) Uani 1 1 d . . .
H40A H -0.1423 0.3930 0.5894 0.031 Uiso 1 1 calc R . .
C41 C -0.0762(4) 0.3360(3) 0.70046(18) 0.0335(5) Uani 1 1 d . . .
H41A H 0.0150 0.2933 0.6806 0.040 Uiso 1 1 calc R . .
C42 C -0.1186(4) 0.3394(3) 0.78345(18) 0.0387(6) Uani 1 1 d . . .
H42A H -0.0560 0.2985 0.8205 0.046 Uiso 1 1 calc R . .
C43 C -0.2500(4) 0.4012(3) 0.81247(16) 0.0369(6) Uani 1 1 d . . .
H43A H -0.2788 0.4023 0.8692 0.044 Uiso 1 1 calc R . .
C44 C -0.3403(3) 0.4619(3) 0.75931(15) 0.0275(5) Uani 1 1 d . . .
H44A H -0.4301 0.5055 0.7799 0.033 Uiso 1 1 calc R . .
C45 C -0.6010(3) 0.4008(2) 0.55523(13) 0.0198(4) Uani 1 1 d . . .
C46 C -0.7379(3) 0.4430(3) 0.50977(15) 0.0263(5) Uani 1 1 d . . .
H46A H -0.7129 0.5442 0.5195 0.032 Uiso 1 1 calc R . .
C47 C -0.9090(3) 0.3400(3) 0.45087(16) 0.0325(5) Uani 1 1 d . . .
H47A H -0.9996 0.3705 0.4198 0.039 Uiso 1 1 calc R . .
C48 C -0.9477(3) 0.1928(3) 0.43737(15) 0.0317(5) Uani 1 1 d . . .
H48A H -1.0643 0.1219 0.3964 0.038 Uiso 1 1 calc R . .
C49 C -0.8183(4) 0.1486(3) 0.48305(16) 0.0279(5) Uani 1 1 d . . .
H49A H -0.8470 0.0471 0.4744 0.033 Uiso 1 1 calc R . .
C50 C -0.6442(3) 0.2524(2) 0.54230(15) 0.0218(4) Uani 1 1 d . . .
H50A H -0.5553 0.2212 0.5738 0.026 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'
N N 0.0061 0.0033 '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'
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
_geom_angle_publ_flag
C5 N1 C4 110.17(17) . . ?
C5 N1 C12 126.68(17) . . ?
C4 N1 C12 123.15(16) . . ?
C30 N2 C37 126.85(17) . . ?
C30 N2 C29 109.21(17) . . ?
C37 N2 C29 123.73(17) . . ?
C8 C1 C2 121.6(2) . . ?
C8 C1 Br1 118.93(17) . . ?
C2 C1 Br1 119.45(16) . . ?
C3 C2 C1 120.7(2) . . ?
C4 C3 C2 117.9(2) . . ?
C3 C4 C7 121.02(19) . . ?
C3 C4 N1 129.63(19) . . ?
C7 C4 N1 109.24(17) . . ?
O1 C5 N1 126.1(2) . . ?
O1 C5 C6 125.75(19) . . ?
N1 C5 C6 108.15(17) . . ?
C7 C6 C11 113.92(18) . . ?
C7 C6 C5 102.14(17) . . ?
C11 C6 C5 109.19(18) . . ?
C7 C6 C9 109.33(18) . . ?
C11 C6 C9 111.82(18) . . ?
C5 C6 C9 109.99(17) . . ?
C8 C7 C4 121.01(19) . . ?
C8 C7 C6 128.72(19) . . ?
C4 C7 C6 110.21(18) . . ?
C7 C8 C1 117.7(2) . . ?
O2 C9 C10 123.6(2) . . ?
O2 C9 C6 119.7(2) . . ?
C10 C9 C6 116.61(19) . . ?
O3 C12 N1 118.75(19) . . ?
O3 C12 C13 125.16(19) . . ?
N1 C12 C13 115.93(17) . . ?
C20 C13 C14 113.35(17) . . ?
C20 C13 C12 110.00(17) . . ?
C14 C13 C12 109.94(16) . . ?
C15 C14 C19 118.2(2) . . ?
C15 C14 C13 119.70(19) . . ?
C19 C14 C13 122.12(19) . . ?
C16 C15 C14 121.3(2) . . ?
C17 C16 C15 120.1(2) . . ?
C18 C17 C16 119.4(2) . . ?
C17 C18 C19 120.7(2) . . ?
C14 C19 C18 120.3(2) . . ?
C21 C20 C25 119.1(2) . . ?
C21 C20 C13 120.56(19) . . ?
C25 C20 C13 120.31(19) . . ?
C22 C21 C20 120.7(2) . . ?
C23 C22 C21 120.1(2) . . ?
C22 C23 C24 119.8(2) . . ?
C25 C24 C23 120.3(2) . . ?
C24 C25 C20 120.1(2) . . ?
C33 C26 C27 121.6(2) . . ?
C33 C26 Br2 118.27(17) . . ?
C27 C26 Br2 120.16(17) . . ?
C26 C27 C28 120.9(2) . . ?
C29 C28 C27 117.9(2) . . ?
C28 C29 C32 120.6(2) . . ?
C28 C29 N2 130.2(2) . . ?
C32 C29 N2 109.14(18) . . ?
O4 C30 N2 125.9(2) . . ?
O4 C30 C31 126.21(19) . . ?
N2 C30 C31 107.90(17) . . ?
C32 C31 C30 101.74(17) . . ?
C32 C31 C34 109.79(17) . . ?
C30 C31 C34 111.83(18) . . ?
C32 C31 C36 112.30(19) . . ?
C30 C31 C36 108.81(18) . . ?
C34 C31 C36 111.95(18) . . ?
C33 C32 C29 121.5(2) . . ?
C33 C32 C31 128.39(19) . . ?
C29 C32 C31 110.11(19) . . ?
C32 C33 C26 117.5(2) . . ?
O5 C34 C35 122.3(2) . . ?
O5 C34 C31 120.8(2) . . ?
C35 C34 C31 116.87(19) . . ?
O6 C37 N2 119.26(19) . . ?
O6 C37 C38 124.50(19) . . ?
N2 C37 C38 116.14(17) . . ?
C39 C38 C45 112.98(17) . . ?
C39 C38 C37 111.15(17) . . ?
C45 C38 C37 109.85(16) . . ?
C40 C39 C44 119.2(2) . . ?
C40 C39 C38 120.96(19) . . ?
C44 C39 C38 119.70(19) . . ?
C39 C40 C41 120.4(2) . . ?
C42 C41 C40 119.2(2) . . ?
C43 C42 C41 120.6(2) . . ?
C42 C43 C44 120.1(2) . . ?
C43 C44 C39 120.4(2) . . ?
C50 C45 C46 118.4(2) . . ?
C50 C45 C38 122.65(19) . . ?
C46 C45 C38 118.96(19) . . ?
C47 C46 C45 121.1(2) . . ?
C48 C47 C46 119.8(2) . . ?
C49 C48 C47 120.2(2) . . ?
C48 C49 C50 120.3(2) . . ?
C45 C50 C49 120.2(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
Br1 C1 1.895(2) . ?
Br2 C26 1.892(2) . ?
N1 C5 1.407(3) . ?
N1 C4 1.423(3) . ?
N1 C12 1.424(3) . ?
N2 C30 1.414(3) . ?
N2 C37 1.421(3) . ?
N2 C29 1.422(3) . ?
O1 C5 1.201(3) . ?
O2 C9 1.198(3) . ?
O3 C12 1.194(3) . ?
O4 C30 1.202(3) . ?
O5 C34 1.196(3) . ?
O6 C37 1.200(3) . ?
C1 C8 1.386(3) . ?
C1 C2 1.387(3) . ?
C2 C3 1.385(3) . ?
C3 C4 1.385(3) . ?
C4 C7 1.397(3) . ?
C5 C6 1.539(3) . ?
C6 C7 1.506(3) . ?
C6 C11 1.524(3) . ?
C6 C9 1.548(3) . ?
C7 C8 1.379(3) . ?
C9 C10 1.482(4) . ?
C12 C13 1.534(3) . ?
C13 C20 1.517(3) . ?
C13 C14 1.522(3) . ?
C14 C15 1.391(3) . ?
C14 C19 1.391(3) . ?
C15 C16 1.384(3) . ?
C16 C17 1.380(3) . ?
C17 C18 1.378(3) . ?
C18 C19 1.392(3) . ?
C20 C21 1.393(3) . ?
C20 C25 1.396(3) . ?
C21 C22 1.385(3) . ?
C22 C23 1.381(4) . ?
C23 C24 1.391(4) . ?
C24 C25 1.386(4) . ?
C26 C33 1.384(3) . ?
C26 C27 1.385(3) . ?
C27 C28 1.392(3) . ?
C28 C29 1.388(3) . ?
C29 C32 1.395(3) . ?
C30 C31 1.528(3) . ?
C31 C32 1.506(3) . ?
C31 C34 1.533(3) . ?
C31 C36 1.540(3) . ?
C32 C33 1.384(3) . ?
C34 C35 1.499(3) . ?
C37 C38 1.533(3) . ?
C38 C39 1.516(3) . ?
C38 C45 1.521(3) . ?
C39 C40 1.389(3) . ?
C39 C44 1.390(3) . ?
C40 C41 1.393(3) . ?
C41 C42 1.388(4) . ?
C42 C43 1.373(4) . ?
C43 C44 1.381(3) . ?
C45 C50 1.386(3) . ?
C45 C46 1.398(3) . ?
C46 C47 1.383(3) . ?
C47 C48 1.379(4) . ?
C48 C49 1.373(4) . ?
C49 C50 1.400(3) . ?
