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#$Date: 2023-04-07 11:05:27 +0300 (Fri, 07 Apr 2023) $
#$Revision: 282515 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/70/8107071.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_8107071
loop_
_publ_author_name
'Mostafa, Gamal A.E.'
'Ghabbour, Hazem A.'
_publ_section_title
;
 Crystal structure of 1-(3-chloropropyl)piperidin-1-ium tetraphenylborate,
 C32H37BClN
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              983
_journal_page_last               985
_journal_paper_doi               10.1515/ncrs-2016-0035
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C32 H37 B Cl N'
_chemical_formula_weight         481.89
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 109.143(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7303(6)
_cell_length_b                   9.1129(3)
_cell_length_c                   19.9295(8)
_cell_measurement_reflns_used    6047
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      2.48
_cell_volume                     2698.89(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus micro tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17136
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.9817
_exptl_absorpt_correction_T_min  0.9215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS_Bruker_2014
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0483
_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)+(0.0577P)²+0.8376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                3536
_reflns_number_total             4726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0035_suppl.cif
_cod_data_source_block           jm3
_cod_original_cell_volume        2698.89(17)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               8107071
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_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
B1 B 0.50294(15) 0.2905(2) 0.73579(12) 0.0148(5) Uani 1 1 d . . .
Cl1 Cl 0.14444(4) -0.10164(6) 0.54614(3) 0.03580(19) Uani 1 1 d . . .
N1 N 0.24645(11) 0.33519(17) 0.49813(9) 0.0149(4) Uani 1 1 d . . .
C1 C 0.24139(14) 0.4783(2) 0.53405(11) 0.0213(5) Uani 1 1 d . . .
H1A H 0.2583 0.4622 0.5859 0.026 Uiso 1 1 calc R . .
H1B H 0.1787 0.5151 0.5168 0.026 Uiso 1 1 calc R . .
C2 C 0.30343(14) 0.5925(2) 0.51959(11) 0.0222(5) Uani 1 1 d . . .
H2A H 0.2960 0.6865 0.5419 0.027 Uiso 1 1 calc R . .
H2B H 0.3666 0.5604 0.5414 0.027 Uiso 1 1 calc R . .
C3 C 0.28397(14) 0.6161(2) 0.44068(12) 0.0234(5) Uani 1 1 d . . .
H3A H 0.3273 0.6877 0.4331 0.028 Uiso 1 1 calc R . .
H3B H 0.2226 0.6565 0.4192 0.028 Uiso 1 1 calc R . .
C4 C 0.29174(14) 0.4711(2) 0.40540(11) 0.0224(5) Uani 1 1 d . . .
H4A H 0.2758 0.4861 0.3535 0.027 Uiso 1 1 calc R . .
H4B H 0.3547 0.4361 0.4237 0.027 Uiso 1 1 calc R . .
C5 C 0.23008(14) 0.3561(2) 0.41963(10) 0.0195(5) Uani 1 1 d . . .
H5A H 0.1667 0.3858 0.3961 0.023 Uiso 1 1 calc R . .
H5B H 0.2396 0.2615 0.3987 0.023 Uiso 1 1 calc R . .
C6 C 0.18026(13) 0.2232(2) 0.50600(11) 0.0191(5) Uani 1 1 d . . .
H6A H 0.1889 0.1313 0.4825 0.023 Uiso 1 1 calc R . .
H6B H 0.1187 0.2591 0.4806 0.023 Uiso 1 1 calc R . .
C7 C 0.18703(13) 0.1878(2) 0.58189(11) 0.0193(5) Uani 1 1 d . . .
H7A H 0.1739 0.2771 0.6050 0.023 Uiso 1 1 calc R . .
H7B H 0.2491 0.1560 0.6086 0.023 Uiso 1 1 calc R . .
C8 C 0.12136(14) 0.0673(2) 0.58428(11) 0.0229(5) Uani 1 1 d . . .
H8A H 0.0593 0.0997 0.5579 0.027 Uiso 1 1 calc R . .
H8B H 0.1253 0.0496 0.6342 0.027 Uiso 1 1 calc R . .
C9 C 0.42754(13) 0.4200(2) 0.72923(10) 0.0162(4) Uani 1 1 d . . .
C10 C 0.44210(14) 0.5670(2) 0.71484(11) 0.0231(5) Uani 1 1 d . . .
H10A H 0.4998 0.5951 0.7139 0.028 Uiso 1 1 calc R . .
C11 C 0.37488(15) 0.6727(2) 0.70197(12) 0.0288(5) Uani 1 1 d . . .
H11A H 0.3872 0.7710 0.6921 0.035 Uiso 1 1 calc R . .
C12 C 0.29040(15) 0.6358(2) 0.70343(12) 0.0294(6) Uani 1 1 d . . .
H12A H 0.2445 0.7082 0.6946 0.035 Uiso 1 1 calc R . .
C13 C 0.27315(14) 0.4922(2) 0.71786(11) 0.0258(5) Uani 1 1 d . . .
H13A H 0.2155 0.4656 0.7196 0.031 Uiso 1 1 calc R . .
C14 C 0.34082(13) 0.3873(2) 0.72978(10) 0.0185(5) Uani 1 1 d . . .
H14A H 0.3275 0.2889 0.7387 0.022 Uiso 1 1 calc R . .
C15 C 0.49854(12) 0.1572(2) 0.79009(10) 0.0141(4) Uani 1 1 d . . .
C16 C 0.53141(13) 0.0161(2) 0.78440(11) 0.0172(4) Uani 1 1 d . . .
H16A H 0.5531 -0.0035 0.7461 0.021 Uiso 1 1 calc R . .
C17 C 0.53366(14) -0.0960(2) 0.83212(11) 0.0235(5) Uani 1 1 d . . .
H17A H 0.5553 -0.1904 0.8255 0.028 Uiso 1 1 calc R . .
C18 C 0.50426(14) -0.0704(2) 0.88951(11) 0.0246(5) Uani 1 1 d . . .
H18A H 0.5056 -0.1465 0.9224 0.029 Uiso 1 1 calc R . .
C19 C 0.47305(13) 0.0677(2) 0.89796(11) 0.0229(5) Uani 1 1 d . . .
H19A H 0.4533 0.0872 0.9373 0.027 Uiso 1 1 calc R . .
C20 C 0.47038(13) 0.1783(2) 0.84923(10) 0.0176(4) Uani 1 1 d . . .
H20A H 0.4485 0.2723 0.8563 0.021 Uiso 1 1 calc R . .
C21 C 0.60599(13) 0.3556(2) 0.76787(10) 0.0170(4) Uani 1 1 d . . .
C22 C 0.63073(15) 0.4626(2) 0.82132(12) 0.0260(5) Uani 1 1 d . . .
H22A H 0.5857 0.5025 0.8382 0.031 Uiso 1 1 calc R . .
C23 C 0.71879(17) 0.5124(2) 0.85059(13) 0.0391(7) Uani 1 1 d . . .
H23A H 0.7326 0.5861 0.8862 0.047 Uiso 1 1 calc R . .
C24 C 0.78643(16) 0.4551(3) 0.82802(14) 0.0397(7) Uani 1 1 d . . .
H24A H 0.8465 0.4899 0.8475 0.048 Uiso 1 1 calc R . .
C25 C 0.76535(15) 0.3473(3) 0.77705(13) 0.0331(6) Uani 1 1 d . . .
H25A H 0.8113 0.3053 0.7619 0.040 Uiso 1 1 calc R . .
C26 C 0.67727(13) 0.2997(2) 0.74776(11) 0.0228(5) Uani 1 1 d . . .
H26A H 0.6644 0.2255 0.7123 0.027 Uiso 1 1 calc R . .
C27 C 0.47984(12) 0.2322(2) 0.65359(10) 0.0159(4) Uani 1 1 d . . .
C28 C 0.50681(13) 0.3129(2) 0.60424(11) 0.0232(5) Uani 1 1 d . . .
H28A H 0.5416 0.3992 0.6197 0.028 Uiso 1 1 calc R . .
C29 C 0.48459(14) 0.2714(3) 0.53339(12) 0.0303(6) Uani 1 1 d . . .
H29A H 0.5048 0.3287 0.5018 0.036 Uiso 1 1 calc R . .
C30 C 0.43343(15) 0.1476(3) 0.50871(12) 0.0339(6) Uani 1 1 d . . .
H30A H 0.4187 0.1187 0.4604 0.041 Uiso 1 1 calc R . .
C31 C 0.40400(15) 0.0668(2) 0.55517(12) 0.0289(5) Uani 1 1 d . . .
H31A H 0.3682 -0.0182 0.5388 0.035 Uiso 1 1 calc R . .
C32 C 0.42650(13) 0.1089(2) 0.62617(11) 0.0200(5) Uani 1 1 d . . .
H32A H 0.4049 0.0519 0.6571 0.024 Uiso 1 1 calc R . .
H1N1 H 0.3006(16) 0.300(2) 0.5185(12) 0.024(6) 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'
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'
Cl Cl 0.1484 0.1585 '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
C21 B1 C15 105.02(15) . .
C21 B1 C27 111.79(16) . .
C15 B1 C27 111.92(15) . .
C21 B1 C9 111.37(15) . .
C15 B1 C9 113.40(16) . .
C27 B1 C9 103.55(15) . .
C1 N1 C6 113.16(16) . .
C1 N1 C5 111.47(15) . .
C6 N1 C5 107.75(15) . .
C1 N1 H1N1 107.2(14) . .
C6 N1 H1N1 107.5(14) . .
C5 N1 H1N1 109.7(14) . .
N1 C1 C2 111.52(16) . .
N1 C1 H1A 109.3 . .
C2 C1 H1A 109.3 . .
N1 C1 H1B 109.3 . .
C2 C1 H1B 109.3 . .
H1A C1 H1B 108.0 . .
C3 C2 C1 111.78(17) . .
C3 C2 H2A 109.3 . .
C1 C2 H2A 109.3 . .
C3 C2 H2B 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
C2 C3 C4 109.66(16) . .
C2 C3 H3A 109.7 . .
C4 C3 H3A 109.7 . .
C2 C3 H3B 109.7 . .
C4 C3 H3B 109.7 . .
H3A C3 H3B 108.2 . .
C5 C4 C3 111.16(17) . .
C5 C4 H4A 109.4 . .
C3 C4 H4A 109.4 . .
C5 C4 H4B 109.4 . .
C3 C4 H4B 109.4 . .
H4A C4 H4B 108.0 . .
N1 C5 C4 112.22(16) . .
N1 C5 H5A 109.2 . .
C4 C5 H5A 109.2 . .
N1 C5 H5B 109.2 . .
C4 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
N1 C6 C7 115.11(16) . .
N1 C6 H6A 108.5 . .
C7 C6 H6A 108.5 . .
N1 C6 H6B 108.5 . .
C7 C6 H6B 108.5 . .
H6A C6 H6B 107.5 . .
C6 C7 C8 111.05(17) . .
C6 C7 H7A 109.4 . .
C8 C7 H7A 109.4 . .
C6 C7 H7B 109.4 . .
C8 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
C7 C8 Cl1 111.74(14) . .
C7 C8 H8A 109.3 . .
Cl1 C8 H8A 109.3 . .
C7 C8 H8B 109.3 . .
Cl1 C8 H8B 109.3 . .
H8A C8 H8B 107.9 . .
C14 C9 C10 115.45(18) . .
C14 C9 B1 121.63(17) . .
C10 C9 B1 122.55(17) . .
C11 C10 C9 122.2(2) . .
C11 C10 H10A 118.9 . .
C9 C10 H10A 118.9 . .
C12 C11 C10 120.4(2) . .
C12 C11 H11A 119.8 . .
C10 C11 H11A 119.8 . .
C11 C12 C13 119.33(19) . .
C11 C12 H12A 120.3 . .
C13 C12 H12A 120.3 . .
C12 C13 C14 119.6(2) . .
C12 C13 H13A 120.2 . .
C14 C13 H13A 120.2 . .
C13 C14 C9 122.99(19) . .
C13 C14 H14A 118.5 . .
C9 C14 H14A 118.5 . .
C20 C15 C16 114.85(18) . .
C20 C15 B1 123.03(16) . .
C16 C15 B1 121.83(17) . .
C17 C16 C15 123.08(19) . .
C17 C16 H16A 118.5 . .
C15 C16 H16A 118.5 . .
C18 C17 C16 120.04(19) . .
C18 C17 H17A 120.0 . .
C16 C17 H17A 120.0 . .
C19 C18 C17 118.81(19) . .
C19 C18 H18A 120.6 . .
C17 C18 H18A 120.6 . .
C18 C19 C20 120.4(2) . .
C18 C19 H19A 119.8 . .
C20 C19 H19A 119.8 . .
C19 C20 C15 122.81(19) . .
C19 C20 H20A 118.6 . .
C15 C20 H20A 118.6 . .
C22 C21 C26 114.86(19) . .
C22 C21 B1 122.58(18) . .
C26 C21 B1 122.37(18) . .
C23 C22 C21 122.4(2) . .
C23 C22 H22A 118.8 . .
C21 C22 H22A 118.8 . .
C24 C23 C22 120.4(2) . .
C24 C23 H23A 119.8 . .
C22 C23 H23A 119.8 . .
C25 C24 C23 119.0(2) . .
C25 C24 H24A 120.5 . .
C23 C24 H24A 120.5 . .
C24 C25 C26 120.1(2) . .
C24 C25 H25A 120.0 . .
C26 C25 H25A 120.0 . .
C25 C26 C21 123.2(2) . .
C25 C26 H26A 118.4 . .
C21 C26 H26A 118.4 . .
C28 C27 C32 115.32(19) . .
C28 C27 B1 120.69(18) . .
C32 C27 B1 123.77(18) . .
C29 C28 C27 122.5(2) . .
C29 C28 H28A 118.8 . .
C27 C28 H28A 118.8 . .
C30 C29 C28 120.5(2) . .
C30 C29 H29A 119.8 . .
C28 C29 H29A 119.8 . .
C31 C30 C29 118.9(2) . .
C31 C30 H30A 120.5 . .
C29 C30 H30A 120.5 . .
C30 C31 C32 120.3(2) . .
C30 C31 H31A 119.8 . .
C32 C31 H31A 119.8 . .
C31 C32 C27 122.4(2) . .
C31 C32 H32A 118.8 . .
C27 C32 H32A 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 C21 1.646(3) .
B1 C15 1.644(3) .
B1 C27 1.646(3) .
B1 C9 1.648(3) .
Cl1 C8 1.805(2) .
N1 C1 1.502(2) .
N1 C6 1.503(2) .
N1 C5 1.512(3) .
N1 H1N1 0.88(2) .
C1 C2 1.517(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.516(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.521(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.517(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.516(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.519(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C14 1.400(3) .
C9 C10 1.404(3) .
C10 C11 1.391(3) .
C10 H10A 0.9500 .
C11 C12 1.380(3) .
C11 H11A 0.9500 .
C12 C13 1.386(3) .
C12 H12A 0.9500 .
C13 C14 1.392(3) .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C15 C20 1.402(3) .
C15 C16 1.404(3) .
C16 C17 1.389(3) .
C16 H16A 0.9500 .
C17 C18 1.387(3) .
C17 H17A 0.9500 .
C18 C19 1.381(3) .
C18 H18A 0.9500 .
C19 C20 1.391(3) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
C21 C22 1.402(3) .
C21 C26 1.404(3) .
C22 C23 1.391(3) .
C22 H22A 0.9500 .
C23 C24 1.386(4) .
C23 H23A 0.9500 .
C24 C25 1.373(4) .
C24 H24A 0.9500 .
C25 C26 1.385(3) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
C27 C28 1.401(3) .
C27 C32 1.401(3) .
C28 C29 1.391(3) .
C28 H28A 0.9500 .
C29 C30 1.379(3) .
C29 H29A 0.9500 .
C30 C31 1.377(3) .
C30 H30A 0.9500 .
C31 C32 1.395(3) .
C31 H31A 0.9500 .
C32 H32A 0.9500 .
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
C6 N1 C1 C2 -175.11(16) . . . .
C5 N1 C1 C2 -53.5(2) . . . .
N1 C1 C2 C3 56.0(2) . . . .
C1 C2 C3 C4 -56.8(2) . . . .
C2 C3 C4 C5 56.1(2) . . . .
C1 N1 C5 C4 53.5(2) . . . .
C6 N1 C5 C4 178.24(16) . . . .
C3 C4 C5 N1 -55.2(2) . . . .
C1 N1 C6 C7 -56.4(2) . . . .
C5 N1 C6 C7 179.86(16) . . . .
N1 C6 C7 C8 -176.60(16) . . . .
C6 C7 C8 Cl1 61.5(2) . . . .
C21 B1 C9 C14 -155.38(17) . . . .
C15 B1 C9 C14 -37.2(3) . . . .
C27 B1 C9 C14 84.3(2) . . . .
C21 B1 C9 C10 31.9(3) . . . .
C15 B1 C9 C10 150.13(18) . . . .
C27 B1 C9 C10 -88.4(2) . . . .
C14 C9 C10 C11 0.0(3) . . . .
B1 C9 C10 C11 173.07(19) . . . .
C9 C10 C11 C12 0.4(3) . . . .
C10 C11 C12 C13 0.0(3) . . . .
C11 C12 C13 C14 -0.8(3) . . . .
C12 C13 C14 C9 1.2(3) . . . .
C10 C9 C14 C13 -0.8(3) . . . .
B1 C9 C14 C13 -173.96(18) . . . .
C21 B1 C15 C20 91.8(2) . . . .
C27 B1 C15 C20 -146.75(17) . . . .
C9 B1 C15 C20 -30.0(2) . . . .
C21 B1 C15 C16 -81.8(2) . . . .
C27 B1 C15 C16 39.7(2) . . . .
C9 B1 C15 C16 156.41(17) . . . .
C20 C15 C16 C17 1.9(3) . . . .
B1 C15 C16 C17 175.91(18) . . . .
C15 C16 C17 C18 -1.4(3) . . . .
C16 C17 C18 C19 0.0(3) . . . .
C17 C18 C19 C20 0.7(3) . . . .
C18 C19 C20 C15 -0.1(3) . . . .
C16 C15 C20 C19 -1.2(3) . . . .
B1 C15 C20 C19 -175.12(18) . . . .
C15 B1 C21 C22 -85.5(2) . . . .
C27 B1 C21 C22 152.97(18) . . . .
C9 B1 C21 C22 37.7(3) . . . .
C15 B1 C21 C26 89.4(2) . . . .
C27 B1 C21 C26 -32.2(2) . . . .
C9 B1 C21 C26 -147.50(18) . . . .
C26 C21 C22 C23 1.8(3) . . . .
B1 C21 C22 C23 176.99(19) . . . .
C21 C22 C23 C24 -0.9(3) . . . .
C22 C23 C24 C25 -0.8(3) . . . .
C23 C24 C25 C26 1.5(3) . . . .
C24 C25 C26 C21 -0.5(3) . . . .
C22 C21 C26 C25 -1.1(3) . . . .
B1 C21 C26 C25 -176.29(18) . . . .
C21 B1 C27 C28 -42.1(2) . . . .
C15 B1 C27 C28 -159.62(17) . . . .
C9 B1 C27 C28 77.9(2) . . . .
C21 B1 C27 C32 143.63(18) . . . .
C15 B1 C27 C32 26.1(2) . . . .
C9 B1 C27 C32 -96.4(2) . . . .
C32 C27 C28 C29 -1.9(3) . . . .
B1 C27 C28 C29 -176.58(18) . . . .
C27 C28 C29 C30 0.7(3) . . . .
C28 C29 C30 C31 0.6(3) . . . .
C29 C30 C31 C32 -0.6(3) . . . .
C30 C31 C32 C27 -0.7(3) . . . .
C28 C27 C32 C31 1.9(3) . . . .
B1 C27 C32 C31 176.39(18) . . . .
