#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/53/2205317.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2205317
loop_
_publ_author_name
'Nagaraj, Basavegowda'
'Narasegowda, Rajenahally S.'
'Yathirajan, Hemmige S.'
'Gaonkar, Santhosh L.'
'Bolte, Michael'
_publ_section_title
;
 5-[4'-(Bromomethyl)biphenyl-2-yl]-2-trityl-2H-tetrazole
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o767
_journal_page_last               o768
_journal_paper_doi               10.1107/S1600536805005490
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C33 H25 Br N4'
_chemical_formula_moiety         'C33 H25 Br N4'
_chemical_formula_sum            'C33 H25 Br N4'
_chemical_formula_weight         557.48
_chemical_name_systematic
;
5-[4'-(Bromomethyl)biphenyl-2-yl]-2-trityl-2H-tetrazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.263(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6150(6)
_cell_length_b                   14.9140(5)
_cell_length_c                   17.3961(9)
_cell_measurement_reflns_used    46712
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      3.6
_cell_volume                     2691.2(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS-II two-circle'
_diffrn_measurement_method       ω
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31845
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         3.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_T_max  0.6869
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.871
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0443
_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)+(0.047P)²+3.0688P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                4290
_reflns_number_total             4939
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            nc6024.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2205317
_cod_database_fobs_code          2205317
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
N1 0.60825(18) 0.38667(14) 0.73782(12) 0.0144(4) Uani d . 1 N
N2 0.4869(2) 0.41555(15) 0.71005(13) 0.0200(5) Uani d . 1 N
C3 0.4728(2) 0.40187(16) 0.63327(14) 0.0146(5) Uani d . 1 C
N4 0.5807(2) 0.36741(17) 0.61461(13) 0.0236(5) Uani d . 1 N
N5 0.6660(2) 0.35774(16) 0.68203(13) 0.0210(5) Uani d . 1 N
C1 0.6679(2) 0.38389(17) 0.82493(14) 0.0144(5) Uani d . 1 C
C11 0.7855(2) 0.31968(16) 0.83616(14) 0.0148(5) Uani d . 1 C
C12 0.8971(2) 0.34701(18) 0.81077(15) 0.0188(5) Uani d . 1 C
H12 0.8990 0.4040 0.7866 0.023 Uiso calc R 1 H
C13 1.0046(2) 0.29123(19) 0.82080(17) 0.0229(6) Uani d . 1 C
H13 1.0790 0.3100 0.8030 0.027 Uiso calc R 1 H
C14 1.0032(3) 0.20779(19) 0.85691(17) 0.0260(6) Uani d . 1 C
H14 1.0765 0.1697 0.8639 0.031 Uiso calc R 1 H
C15 0.8939(3) 0.1808(2) 0.88257(18) 0.0290(7) Uani d . 1 C
H15 0.8927 0.1241 0.9073 0.035 Uiso calc R 1 H
C16 0.7855(3) 0.23666(19) 0.87217(16) 0.0227(6) Uani d . 1 C
H16 0.7112 0.2175 0.8900 0.027 Uiso calc R 1 H
C21 0.7154(2) 0.47861(17) 0.85317(14) 0.0150(5) Uani d . 1 C
C22 0.7998(2) 0.48690(18) 0.92685(15) 0.0199(5) Uani d . 1 C
H22 0.8268 0.4348 0.9574 0.024 Uiso calc R 1 H
C23 0.8443(2) 0.57115(19) 0.95558(16) 0.0222(6) Uani d . 1 C
H23 0.9001 0.5761 1.0059 0.027 Uiso calc R 1 H
C24 0.8073(3) 0.64799(19) 0.91078(17) 0.0242(6) Uani d . 1 C
H24 0.8381 0.7052 0.9302 0.029 Uiso calc R 1 H
C25 0.7250(3) 0.64001(19) 0.83755(18) 0.0265(6) Uani d . 1 C
H25 0.6997 0.6921 0.8067 0.032 Uiso calc R 1 H
C26 0.6790(3) 0.55605(18) 0.80889(16) 0.0221(6) Uani d . 1 C
H26 0.6224 0.5516 0.7588 0.027 Uiso calc R 1 H
C31 0.5598(2) 0.34901(17) 0.86463(14) 0.0151(5) Uani d . 1 C
C32 0.5364(2) 0.38664(18) 0.93369(15) 0.0186(5) Uani d . 1 C
H32 0.5882 0.4351 0.9578 0.022 Uiso calc R 1 H
C33 0.4376(2) 0.35387(19) 0.96782(16) 0.0217(6) Uani d . 1 C
H33 0.4229 0.3800 1.0149 0.026 Uiso calc R 1 H
C34 0.3609(2) 0.28314(19) 0.93293(17) 0.0240(6) Uani d . 1 C
H34 0.2932 0.2614 0.9558 0.029 Uiso calc R 1 H
C35 0.3836(3) 0.24445(19) 0.86459(17) 0.0245(6) Uani d . 1 C
H35 0.3318 0.1957 0.8410 0.029 Uiso calc R 1 H
C36 0.4821(2) 0.27675(18) 0.83041(15) 0.0206(5) Uani d . 1 C
H36 0.4969 0.2498 0.7836 0.025 Uiso calc R 1 H
C41 0.2482(2) 0.35903(17) 0.56175(14) 0.0169(5) Uani d . 1 C
C42 0.3512(2) 0.42050(17) 0.57453(14) 0.0155(5) Uani d . 1 C
C43 0.3402(3) 0.50141(17) 0.53305(16) 0.0208(5) Uani d . 1 C
H43 0.4106 0.5421 0.5418 0.025 Uiso calc R 1 H
C44 0.2272(3) 0.5233(2) 0.47898(17) 0.0271(6) Uani d . 1 C
H44 0.2204 0.5783 0.4509 0.033 Uiso calc R 1 H
C45 0.1250(3) 0.4633(2) 0.46701(16) 0.0285(6) Uani d . 1 C
H45 0.0476 0.4776 0.4305 0.034 Uiso calc R 1 H
C46 0.1345(2) 0.3826(2) 0.50772(16) 0.0239(6) Uani d . 1 C
H46 0.0632 0.3427 0.4990 0.029 Uiso calc R 1 H
C51 0.2543(2) 0.26879(17) 0.59983(15) 0.0182(5) Uani d . 1 C
C52 0.1558(2) 0.23989(19) 0.63600(16) 0.0229(6) Uani d . 1 C
H52 0.0882 0.2800 0.6406 0.028 Uiso calc R 1 H
C53 0.1556(3) 0.1530(2) 0.66529(16) 0.0253(6) Uani d . 1 C
H53 0.0882 0.1348 0.6900 0.030 Uiso calc R 1 H
C54 0.2529(3) 0.09229(18) 0.65893(15) 0.0224(6) Uani d . 1 C
C55 0.3529(3) 0.12168(18) 0.62384(16) 0.0234(6) Uani d . 1 C
H55 0.4211 0.0818 0.6201 0.028 Uiso calc R 1 H
C56 0.3535(2) 0.20802(18) 0.59453(16) 0.0213(6) Uani d . 1 C
H56 0.4217 0.2264 0.5705 0.026 Uiso calc R 1 H
C57 0.2509(3) -0.00222(19) 0.68819(18) 0.0304(7) Uani d . 1 C
H57A 0.2758 -0.0439 0.6497 0.037 Uiso calc R 1 H
H57B 0.1627 -0.0179 0.6938 0.037 Uiso calc R 1 H
Br1 0.37148(3) -0.01461(2) 0.790376(18) 0.03817(12) Uani d . 1 Br
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'
Br Br -0.2901 2.4595 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N5 N1 N2 113.42(19) y
N5 N1 C1 124.34(19) ?
N2 N1 C1 122.17(19) ?
C3 N2 N1 101.90(19) y
N2 C3 N4 112.3(2) y
N2 C3 C42 123.8(2) ?
N4 C3 C42 123.9(2) ?
N5 N4 C3 106.3(2) y
N1 N5 N4 106.08(19) y
N1 C1 C21 109.41(19) ?
N1 C1 C31 105.28(18) ?
C21 C1 C31 112.83(19) ?
N1 C1 C11 107.27(18) ?
C21 C1 C11 108.94(19) ?
C31 C1 C11 112.87(19) ?
C16 C11 C12 118.7(2) ?
C16 C11 C1 122.0(2) ?
C12 C11 C1 119.3(2) ?
C13 C12 C11 120.6(2) ?
C13 C12 H12 119.7 ?
C11 C12 H12 119.7 ?
C12 C13 C14 120.1(2) ?
C12 C13 H13 119.9 ?
C14 C13 H13 119.9 ?
C15 C14 C13 119.5(2) ?
C15 C14 H14 120.2 ?
C13 C14 H14 120.2 ?
C14 C15 C16 120.4(3) ?
C14 C15 H15 119.8 ?
C16 C15 H15 119.8 ?
C11 C16 C15 120.6(2) ?
C11 C16 H16 119.7 ?
C15 C16 H16 119.7 ?
C26 C21 C22 118.6(2) ?
C26 C21 C1 123.2(2) ?
C22 C21 C1 118.2(2) ?
C23 C22 C21 120.5(2) ?
C23 C22 H22 119.8 ?
C21 C22 H22 119.8 ?
C24 C23 C22 120.4(2) ?
C24 C23 H23 119.8 ?
C22 C23 H23 119.8 ?
C25 C24 C23 119.3(3) ?
C25 C24 H24 120.3 ?
C23 C24 H24 120.3 ?
C24 C25 C26 120.6(3) ?
C24 C25 H25 119.7 ?
C26 C25 H25 119.7 ?
C21 C26 C25 120.6(3) ?
C21 C26 H26 119.7 ?
C25 C26 H26 119.7 ?
C32 C31 C36 118.4(2) ?
C32 C31 C1 122.2(2) ?
C36 C31 C1 119.4(2) ?
C31 C32 C33 120.8(2) ?
C31 C32 H32 119.6 ?
C33 C32 H32 119.6 ?
C34 C33 C32 120.1(2) ?
C34 C33 H33 119.9 ?
C32 C33 H33 119.9 ?
C35 C34 C33 119.8(2) ?
C35 C34 H34 120.1 ?
C33 C34 H34 120.1 ?
C34 C35 C36 120.3(3) ?
C34 C35 H35 119.9 ?
C36 C35 H35 119.9 ?
C35 C36 C31 120.6(2) ?
C35 C36 H36 119.7 ?
C31 C36 H36 119.7 ?
C46 C41 C42 118.0(2) ?
C46 C41 C51 118.1(2) ?
C42 C41 C51 123.8(2) ?
C43 C42 C41 120.2(2) ?
C43 C42 C3 118.7(2) ?
C41 C42 C3 121.1(2) ?
C44 C43 C42 121.0(2) ?
C44 C43 H43 119.5 ?
C42 C43 H43 119.5 ?
C45 C44 C43 118.9(3) ?
C45 C44 H44 120.6 ?
C43 C44 H44 120.6 ?
C44 C45 C46 120.8(2) ?
C44 C45 H45 119.6 ?
C46 C45 H45 119.6 ?
C45 C46 C41 121.1(3) ?
C45 C46 H46 119.5 ?
C41 C46 H46 119.5 ?
C52 C51 C56 118.2(2) ?
C52 C51 C41 120.7(2) ?
C56 C51 C41 120.9(2) ?
C53 C52 C51 120.7(2) ?
C53 C52 H52 119.6 ?
C51 C52 H52 119.6 ?
C52 C53 C54 121.1(2) ?
C52 C53 H53 119.4 ?
C54 C53 H53 119.4 ?
C53 C54 C55 118.2(2) ?
C53 C54 C57 121.3(3) ?
C55 C54 C57 120.5(3) ?
C56 C55 C54 120.9(3) ?
C56 C55 H55 119.5 ?
C54 C55 H55 119.5 ?
C55 C56 C51 120.8(2) ?
C55 C56 H56 119.6 ?
C51 C56 H56 119.6 ?
C54 C57 Br1 109.99(19) ?
C54 C57 H57A 109.7 ?
Br1 C57 H57A 109.7 ?
C54 C57 H57B 109.7 ?
Br1 C57 H57B 109.7 ?
H57A C57 H57B 108.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N1 N5 1.325(3) y
N1 N2 1.347(3) y
N1 C1 1.514(3) ?
N2 C3 1.328(3) y
C3 N4 1.356(3) y
C3 C42 1.492(3) ?
N4 N5 1.328(3) y
C1 C21 1.545(3) ?
C1 C31 1.550(3) ?
C1 C11 1.552(3) ?
C11 C16 1.388(4) ?
C11 C12 1.409(3) ?
C12 C13 1.393(4) ?
C12 H12 0.9500 ?
C13 C14 1.396(4) ?
C13 H13 0.9500 ?
C14 C15 1.388(4) ?
C14 H14 0.9500 ?
C15 C16 1.401(4) ?
C15 H15 0.9500 ?
C16 H16 0.9500 ?
C21 C26 1.397(4) ?
C21 C22 1.405(4) ?
C22 C23 1.397(4) ?
C22 H22 0.9500 ?
C23 C24 1.395(4) ?
C23 H23 0.9500 ?
C24 C25 1.388(4) ?
C24 H24 0.9500 ?
C25 C26 1.397(4) ?
C25 H25 0.9500 ?
C26 H26 0.9500 ?
C31 C32 1.395(3) ?
C31 C36 1.410(4) ?
C32 C33 1.399(4) ?
C32 H32 0.9500 ?
C33 C34 1.391(4) ?
C33 H33 0.9500 ?
C34 C35 1.388(4) ?
C34 H34 0.9500 ?
C35 C36 1.393(4) ?
C35 H35 0.9500 ?
C36 H36 0.9500 ?
C41 C46 1.408(4) ?
C41 C42 1.408(3) ?
C41 C51 1.495(4) ?
C42 C43 1.398(4) ?
C43 C44 1.397(4) ?
C43 H43 0.9500 ?
C44 C45 1.387(4) ?
C44 H44 0.9500 ?
C45 C46 1.389(4) ?
C45 H45 0.9500 ?
C46 H46 0.9500 ?
C51 C52 1.399(4) ?
C51 C56 1.407(4) ?
C52 C53 1.392(4) ?
C52 H52 0.9500 ?
C53 C54 1.395(4) ?
C53 H53 0.9500 ?
C54 C55 1.402(4) ?
C54 C57 1.500(4) ?
C55 C56 1.385(4) ?
C55 H55 0.9500 ?
C56 H56 0.9500 ?
C57 Br1 1.966(3) y
C57 H57A 0.9900 ?
C57 H57B 0.9900 ?
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_publ_flag
N5 N1 N2 C3 0.5(3) ?
C1 N1 N2 C3 -176.6(2) ?
N1 N2 C3 N4 -0.8(3) ?
N1 N2 C3 C42 178.0(2) ?
N2 C3 N4 N5 0.8(3) ?
C42 C3 N4 N5 -178.0(2) ?
N2 N1 N5 N4 0.0(3) ?
C1 N1 N5 N4 177.0(2) ?
C3 N4 N5 N1 -0.4(3) ?
N5 N1 C1 C21 102.8(3) ?
N2 N1 C1 C21 -80.4(3) ?
N5 N1 C1 C31 -135.7(2) ?
N2 N1 C1 C31 41.1(3) ?
N5 N1 C1 C11 -15.2(3) ?
N2 N1 C1 C11 161.5(2) ?
N1 C1 C11 C16 -110.1(3) ?
C21 C1 C11 C16 131.5(2) ?
C31 C1 C11 C16 5.4(3) ?
N1 C1 C11 C12 71.4(3) ?
C21 C1 C11 C12 -47.0(3) ?
C31 C1 C11 C12 -173.1(2) ?
C16 C11 C12 C13 0.8(4) ?
C1 C11 C12 C13 179.3(2) ?
C11 C12 C13 C14 -0.6(4) ?
C12 C13 C14 C15 0.1(4) ?
C13 C14 C15 C16 0.2(5) ?
C12 C11 C16 C15 -0.5(4) ?
C1 C11 C16 C15 -179.0(2) ?
C14 C15 C16 C11 0.0(4) ?
N1 C1 C21 C26 14.4(3) ?
C31 C1 C21 C26 -102.5(3) ?
C11 C1 C21 C26 131.4(2) ?
N1 C1 C21 C22 -165.4(2) ?
C31 C1 C21 C22 77.8(3) ?
C11 C1 C21 C22 -48.4(3) ?
C26 C21 C22 C23 1.1(4) ?
C1 C21 C22 C23 -179.2(2) ?
C21 C22 C23 C24 -1.2(4) ?
C22 C23 C24 C25 0.5(4) ?
C23 C24 C25 C26 0.2(4) ?
C22 C21 C26 C25 -0.4(4) ?
C1 C21 C26 C25 179.9(2) ?
C24 C25 C26 C21 -0.3(4) ?
N1 C1 C31 C32 -137.1(2) ?
C21 C1 C31 C32 -17.8(3) ?
C11 C1 C31 C32 106.2(3) ?
N1 C1 C31 C36 43.1(3) ?
C21 C1 C31 C36 162.3(2) ?
C11 C1 C31 C36 -73.6(3) ?
C36 C31 C32 C33 -0.5(4) ?
C1 C31 C32 C33 179.7(2) ?
C31 C32 C33 C34 -0.2(4) ?
C32 C33 C34 C35 0.7(4) ?
C33 C34 C35 C36 -0.6(4) ?
C34 C35 C36 C31 0.0(4) ?
C32 C31 C36 C35 0.6(4) ?
C1 C31 C36 C35 -179.6(2) ?
C46 C41 C42 C43 -1.3(4) ?
C51 C41 C42 C43 176.2(2) ?
C46 C41 C42 C3 177.5(2) ?
C51 C41 C42 C3 -5.0(4) ?
N2 C3 C42 C43 97.8(3) ?
N4 C3 C42 C43 -83.6(3) ?
N2 C3 C42 C41 -81.0(3) ?
N4 C3 C42 C41 97.6(3) ?
C41 C42 C43 C44 0.6(4) ?
C3 C42 C43 C44 -178.2(2) ?
C42 C43 C44 C45 0.2(4) ?
C43 C44 C45 C46 -0.2(4) ?
C44 C45 C46 C41 -0.5(4) ?
C42 C41 C46 C45 1.3(4) ?
C51 C41 C46 C45 -176.4(2) ?
C46 C41 C51 C52 -50.7(3) ?
C42 C41 C51 C52 131.7(3) ?
C46 C41 C51 C56 123.9(3) ?
C42 C41 C51 C56 -53.6(4) ?
C56 C51 C52 C53 -0.5(4) ?
C41 C51 C52 C53 174.3(2) ?
C51 C52 C53 C54 -0.5(4) ?
C52 C53 C54 C55 1.5(4) ?
C52 C53 C54 C57 -178.1(3) ?
C53 C54 C55 C56 -1.6(4) ?
C57 C54 C55 C56 178.1(3) ?
C54 C55 C56 C51 0.6(4) ?
C52 C51 C56 C55 0.5(4) ?
C41 C51 C56 C55 -174.3(2) ?
C53 C54 C57 Br1 -101.6(3) ?
C55 C54 C57 Br1 78.8(3) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9039908
