#------------------------------------------------------------------------------
#$Date: 2022-06-02 01:00:08 +0300 (Thu, 02 Jun 2022) $
#$Revision: 275722 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/01/7130180.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_7130180
loop_
_publ_author_name
'Batabyal, Monojit'
'Jain, Saket'
'Upadhyay, Aditya'
'Raju, Saravanan'
'Kumar, Sangit'
_publ_section_title
;
 A base-free copper-assisted synthesis of C2-symmetric spirotelluranes and
 biaryls based on divergent stoichiometry of Na2Te
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02181A
_journal_year                    2022
_chemical_formula_moiety         'C28 H24 N2 O2'
_chemical_formula_sum            'C28 H24 N2 O2'
_chemical_formula_weight         420.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-16 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.164(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.849(6)
_cell_length_b                   8.7958(18)
_cell_length_c                   17.216(4)
_cell_measurement_reflns_used    1745
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      19.16
_cell_measurement_theta_min      2.42
_cell_volume                     4484.7(17)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1975
_diffrn_reflns_av_unetI/netI     0.1252
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29653
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.415
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       needle
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1565
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0432P)²+2.6879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1917
_reflns_number_total             3961
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02181a2.cif
_cod_data_source_block           2t
_cod_original_cell_volume        4484.6(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7130180
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.36547(8) 0.2380(3) 0.72626(13) 0.0451(7) Uani 1 1 d . . . . .
O1A O 0.37984(8) 0.4787(3) 0.98024(14) 0.0490(7) Uani 1 1 d . . . . .
N1 N 0.36353(9) 0.3088(3) 0.59886(16) 0.0359(7) Uani 1 1 d . . . . .
H1 H 0.367389 0.385621 0.567593 0.043 Uiso 1 1 calc R U . . .
N1A N 0.39989(10) 0.3430(3) 0.87688(19) 0.0401(8) Uani 1 1 d . . . . .
C7 C 0.37267(11) 0.3334(4) 0.6762(2) 0.0361(9) Uani 1 1 d . . . . .
C8 C 0.34814(12) 0.1691(4) 0.5631(2) 0.0362(9) Uani 1 1 d . . . . .
C1 C 0.37550(11) 0.5802(4) 0.75230(19) 0.0348(9) Uani 1 1 d . . . . .
C1A C 0.33194(11) 0.5442(4) 0.7843(2) 0.0352(9) Uani 1 1 d . . . . .
C7A C 0.37261(12) 0.4380(4) 0.9110(2) 0.0385(9) Uani 1 1 d . . . . .
C2 C 0.39654(11) 0.7202(4) 0.77251(19) 0.0383(9) Uani 1 1 d . . . . .
C6A C 0.33105(11) 0.4865(4) 0.8597(2) 0.0367(9) Uani 1 1 d . . . . .
C6 C 0.39331(11) 0.4851(4) 0.69784(19) 0.0349(9) Uani 1 1 d . . . . .
C3 C 0.43509(11) 0.7603(4) 0.73900(19) 0.0431(10) Uani 1 1 d . . . . .
H3 H 0.449712 0.854144 0.752898 0.052 Uiso 1 1 calc R U . . .
C8B C 0.4413(5) 0.2826(14) 0.9066(7) 0.0411(12) Uani 0.61(5) 1 d G . P A 2
C13B C 0.4609(5) 0.2952(16) 0.9840(6) 0.060(3) Uani 0.484(14) 1 d G . P A 2
H13B H 0.445265 0.346535 1.021106 0.072 Uiso 0.484(14) 1 calc R U P A 2
C12B C 0.5032(5) 0.233(2) 1.0070(8) 0.062(3) Uani 0.484(14) 1 d G . P A 2
H12B H 0.516562 0.241411 1.059914 0.074 Uiso 0.484(14) 1 calc R U P A 2
C11B C 0.5260(5) 0.158(2) 0.9528(12) 0.062(2) Uani 0.484(14) 1 d G . P A 2
H11B H 0.554959 0.115015 0.968510 0.074 Uiso 0.484(14) 1 calc R U P A 2
C10B C 0.5065(7) 0.1451(19) 0.8754(11) 0.060(3) Uani 0.484(14) 1 d G . P A 2
H10B H 0.522059 0.093743 0.838297 0.072 Uiso 0.484(14) 1 calc R U P A 2
C9B C 0.4641(7) 0.2075(17) 0.8524(7) 0.049(3) Uani 0.484(14) 1 d G . P A 2
H9B H 0.450762 0.198865 0.799488 0.059 Uiso 0.484(14) 1 calc R U P A 2
C9 C 0.36727(12) 0.0306(4) 0.5879(2) 0.0449(10) Uani 1 1 d . . . . .
H9 H 0.389153 0.025106 0.632918 0.054 Uiso 1 1 calc R U . . .
C5 C 0.43172(11) 0.5282(4) 0.66514(19) 0.0425(10) Uani 1 1 d . . . . .
H5 H 0.443714 0.463380 0.628719 0.051 Uiso 1 1 calc R U . . .
C4 C 0.45239(12) 0.6655(4) 0.6857(2) 0.0483(10) Uani 1 1 d . . . . .
H4 H 0.478565 0.694947 0.663300 0.058 Uiso 1 1 calc R U . . .
C2A C 0.29150(12) 0.5895(4) 0.7391(2) 0.0425(10) Uani 1 1 d . . . . .
C5A C 0.28984(12) 0.4795(4) 0.8909(2) 0.0448(10) Uani 1 1 d . . . . .
H5A H 0.289115 0.443177 0.942714 0.054 Uiso 1 1 calc R U . . .
C13 C 0.31554(13) 0.1757(4) 0.4992(2) 0.0470(10) Uani 1 1 d . . . . .
H13 H 0.302367 0.270584 0.483003 0.056 Uiso 1 1 calc R U . . .
C3A C 0.25115(12) 0.5788(4) 0.7720(3) 0.0495(11) Uani 1 1 d . . . . .
H3A H 0.223688 0.609132 0.742123 0.059 Uiso 1 1 calc R U . . .
C14 C 0.37783(13) 0.8302(4) 0.8275(2) 0.0525(11) Uani 1 1 d . . . . .
H14A H 0.346690 0.856515 0.806967 0.079 Uiso 1 1 calc R U . . .
H14B H 0.396337 0.922558 0.832132 0.079 Uiso 1 1 calc R U . . .
H14C H 0.378298 0.783030 0.879185 0.079 Uiso 1 1 calc R U . . .
C4A C 0.25051(13) 0.5251(4) 0.8469(3) 0.0513(11) Uani 1 1 d . . . . .
H4A H 0.222732 0.519473 0.868373 0.062 Uiso 1 1 calc R U . . .
C10 C 0.35371(15) -0.1000(4) 0.5456(3) 0.0576(12) Uani 1 1 d . . . . .
H10 H 0.367075 -0.195002 0.561089 0.069 Uiso 1 1 calc R U . . .
C11 C 0.32131(16) -0.0928(5) 0.4818(3) 0.0566(12) Uani 1 1 d . . . . .
H11 H 0.312293 -0.182936 0.453689 0.068 Uiso 1 1 calc R U . . .
C12 C 0.30176(15) 0.0440(5) 0.4584(2) 0.0579(12) Uani 1 1 d . . . . .
H12 H 0.279041 0.048478 0.414555 0.070 Uiso 1 1 calc R U . . .
C14A C 0.29205(13) 0.6550(4) 0.6589(2) 0.0574(11) Uani 1 1 d . . . . .
H14D H 0.312498 0.742565 0.661875 0.086 Uiso 1 1 calc R U . . .
H14E H 0.261513 0.687679 0.638122 0.086 Uiso 1 1 calc R U . . .
H14F H 0.302501 0.577671 0.624390 0.086 Uiso 1 1 calc R U . . .
C8A C 0.4452(5) 0.2917(15) 0.9068(8) 0.0411(12) Uani 0.39(5) 1 d G . P A 1
C13A C 0.4701(5) 0.3516(15) 0.9733(7) 0.060(3) Uani 0.516(14) 1 d G . P A 1
H13A H 0.458361 0.433540 1.000480 0.072 Uiso 0.516(14) 1 calc R U P A 1
C12A C 0.5123(5) 0.2917(19) 1.0001(8) 0.062(3) Uani 0.516(14) 1 d G . P A 1
H12A H 0.529406 0.332675 1.045540 0.074 Uiso 0.516(14) 1 calc R U P A 1
C11A C 0.5296(5) 0.1719(18) 0.9603(12) 0.062(2) Uani 0.516(14) 1 d G . P A 1
H11A H 0.558423 0.130954 0.978594 0.074 Uiso 0.516(14) 1 calc R U P A 1
C10A C 0.5046(6) 0.1120(15) 0.8938(11) 0.060(3) Uani 0.516(14) 1 d G . P A 1
H10A H 0.516395 0.030096 0.866589 0.072 Uiso 0.516(14) 1 calc R U P A 1
C9A C 0.4624(6) 0.1719(16) 0.8670(8) 0.049(3) Uani 0.516(14) 1 d G . P A 1
H9A H 0.445349 0.130959 0.821529 0.059 Uiso 0.516(14) 1 calc R U P A 1
H1A H 0.3857(12) 0.303(4) 0.826(2) 0.067(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'
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'
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
C7 N1 C8 125.6(3) . . ?
C7 N1 H1 117.2 . . ?
C8 N1 H1 117.2 . . ?
C7A N1A C8B 129.5(6) . . ?
C7A N1A C8A 128.4(6) . . ?
C7A N1A H1A 113(2) . . ?
C8B N1A H1A 117(2) . . ?
C8A N1A H1A 119(2) . . ?
O1 C7 N1 123.3(3) . . ?
O1 C7 C6 122.1(3) . . ?
N1 C7 C6 114.6(3) . . ?
C13 C8 C9 120.3(4) . . ?
C13 C8 N1 117.9(3) . . ?
C9 C8 N1 121.7(4) . . ?
C6 C1 C2 119.4(3) . . ?
C6 C1 C1A 122.2(3) . . ?
C2 C1 C1A 118.2(3) . . ?
C6A C1A C2A 120.1(3) . . ?
C6A C1A C1 122.2(3) . . ?
C2A C1A C1 117.2(3) . . ?
O1A C7A N1A 123.7(4) . . ?
O1A C7A C6A 121.3(3) . . ?
N1A C7A C6A 114.9(3) . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 C14 119.1(3) . . ?
C1 C2 C14 121.9(3) . . ?
C1A C6A C5A 119.4(3) . . ?
C1A C6A C7A 122.9(3) . . ?
C5A C6A C7A 117.7(3) . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 C7 118.5(3) . . ?
C1 C6 C7 121.1(3) . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C13B C8B C9B 120.0 . . ?
C13B C8B N1A 124.9(8) . . ?
C9B C8B N1A 115.0(9) . . ?
C8B C13B C12B 120.0 . . ?
C8B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C3A C2A C1A 118.7(3) . . ?
C3A C2A C14A 120.6(3) . . ?
C1A C2A C14A 120.7(3) . . ?
C4A C5A C6A 120.4(4) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
C8 C13 C12 120.3(4) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C4A C3A C2A 121.1(4) . . ?
C4A C3A H3A 119.5 . . ?
C2A C3A H3A 119.5 . . ?
C2 C14 H14A 109.5 . . ?
C2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3A C4A C5A 120.4(3) . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A H4A 119.8 . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 119.5(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C2A C14A H14D 109.5 . . ?
C2A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C2A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13A C8A C9A 120.0 . . ?
C13A C8A N1A 123.5(9) . . ?
C9A C8A N1A 116.4(9) . . ?
C12A C13A C8A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C8A C13A H13A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
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
O1 C7 1.240(4) . ?
O1A C7A 1.237(4) . ?
N1 C7 1.343(4) . ?
N1 C8 1.425(4) . ?
N1 H1 0.8800 . ?
N1A C7A 1.351(4) . ?
N1A C8B 1.384(14) . ?
N1A C8A 1.457(15) . ?
N1A H1A 0.99(4) . ?
C7 C6 1.497(5) . ?
C8 C13 1.375(5) . ?
C8 C9 1.390(5) . ?
C1 C6 1.409(4) . ?
C1 C2 1.406(5) . ?
C1 C1A 1.507(4) . ?
C1A C6A 1.398(4) . ?
C1A C2A 1.409(5) . ?
C7A C6A 1.492(5) . ?
C2 C3 1.396(4) . ?
C2 C14 1.509(4) . ?
C6A C5A 1.403(4) . ?
C6 C5 1.391(4) . ?
C3 C4 1.386(5) . ?
C3 H3 0.9500 . ?
C8B C13B 1.3900 . ?
C8B C9B 1.3900 . ?
C13B C12B 1.3900 . ?
C13B H13B 0.9500 . ?
C12B C11B 1.3900 . ?
C12B H12B 0.9500 . ?
C11B C10B 1.3900 . ?
C11B H11B 0.9500 . ?
C10B C9B 1.3900 . ?
C10B H10B 0.9500 . ?
C9B H9B 0.9500 . ?
C9 C10 1.393(5) . ?
C9 H9 0.9500 . ?
C5 C4 1.382(5) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C2A C3A 1.396(4) . ?
C2A C14A 1.498(5) . ?
C5A C4A 1.375(5) . ?
C5A H5A 0.9500 . ?
C13 C12 1.391(5) . ?
C13 H13 0.9500 . ?
C3A C4A 1.376(5) . ?
C3A H3A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C4A H4A 0.9500 . ?
C10 C11 1.371(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C8A C13A 1.3900 . ?
C8A C9A 1.3900 . ?
C13A C12A 1.3900 . ?
C13A H13A 0.9500 . ?
C12A C11A 1.3900 . ?
C12A H12A 0.9500 . ?
C11A C10A 1.3900 . ?
C11A H11A 0.9500 . ?
C10A C9A 1.3900 . ?
C10A H10A 0.9500 . ?
C9A H9A 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O1A 0.88 1.99 2.855(3) 166.7 6_565 yes
C13B^b H13B^b O1A 0.95 2.31 2.901(15) 120.1 . yes
C13A^a H13A^a O1A 0.95 2.36 2.934(14) 118.5 . yes
N1A H1A O1 0.99(4) 1.84(4) 2.823(4) 173(3) . yes
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
_geom_torsion_publ_flag
C8 N1 C7 O1 -5.4(5) . . . . ?
C8 N1 C7 C6 173.4(3) . . . . ?
C7 N1 C8 C13 139.9(3) . . . . ?
C7 N1 C8 C9 -44.4(5) . . . . ?
C6 C1 C1A C6A 103.8(4) . . . . ?
C2 C1 C1A C6A -82.0(4) . . . . ?
C6 C1 C1A C2A -84.3(4) . . . . ?
C2 C1 C1A C2A 89.9(4) . . . . ?
C8B N1A C7A O1A -5.6(9) . . . . ?
C8A N1A C7A O1A -11.7(9) . . . . ?
C8B N1A C7A C6A 177.1(8) . . . . ?
C8A N1A C7A C6A 171.0(7) . . . . ?
C6 C1 C2 C3 -1.1(5) . . . . ?
C1A C1 C2 C3 -175.4(3) . . . . ?
C6 C1 C2 C14 177.1(3) . . . . ?
C1A C1 C2 C14 2.7(5) . . . . ?
C2A C1A C6A C5A -2.4(5) . . . . ?
C1 C1A C6A C5A 169.3(3) . . . . ?
C2A C1A C6A C7A -179.3(3) . . . . ?
C1 C1A C6A C7A -7.7(5) . . . . ?
O1A C7A C6A C1A 132.7(4) . . . . ?
N1A C7A C6A C1A -49.9(5) . . . . ?
O1A C7A C6A C5A -44.3(5) . . . . ?
N1A C7A C6A C5A 133.0(3) . . . . ?
C2 C1 C6 C5 0.9(5) . . . . ?
C1A C1 C6 C5 175.0(3) . . . . ?
C2 C1 C6 C7 178.4(3) . . . . ?
C1A C1 C6 C7 -7.4(5) . . . . ?
O1 C7 C6 C5 125.7(4) . . . . ?
N1 C7 C6 C5 -53.1(4) . . . . ?
O1 C7 C6 C1 -51.9(5) . . . . ?
N1 C7 C6 C1 129.3(3) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C14 C2 C3 C4 -177.4(3) . . . . ?
C7A N1A C8B C13B 8.3(13) . . . . ?
C7A N1A C8B C9B -170.3(7) . . . . ?
C9B C8B C13B C12B 0.0 . . . . ?
N1A C8B C13B C12B -178.5(12) . . . . ?
C8B C13B C12B C11B 0.0 . . . . ?
C13B C12B C11B C10B 0.0 . . . . ?
C12B C11B C10B C9B 0.0 . . . . ?
C11B C10B C9B C8B 0.0 . . . . ?
C13B C8B C9B C10B 0.0 . . . . ?
N1A C8B C9B C10B 178.7(11) . . . . ?
C13 C8 C9 C10 1.9(5) . . . . ?
N1 C8 C9 C10 -173.8(3) . . . . ?
C1 C6 C5 C4 -0.4(5) . . . . ?
C7 C6 C5 C4 -178.0(3) . . . . ?
C6 C5 C4 C3 0.2(6) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C6A C1A C2A C3A 1.5(5) . . . . ?
C1 C1A C2A C3A -170.5(3) . . . . ?
C6A C1A C2A C14A 178.5(3) . . . . ?
C1 C1A C2A C14A 6.5(5) . . . . ?
C1A C6A C5A C4A 1.8(5) . . . . ?
C7A C6A C5A C4A 178.9(3) . . . . ?
C9 C8 C13 C12 -0.8(5) . . . . ?
N1 C8 C13 C12 175.0(3) . . . . ?
C1A C2A C3A C4A -0.1(5) . . . . ?
C14A C2A C3A C4A -177.1(3) . . . . ?
C2A C3A C4A C5A -0.5(6) . . . . ?
C6A C5A C4A C3A -0.4(5) . . . . ?
C8 C9 C10 C11 -1.7(5) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
C10 C11 C12 C13 0.8(6) . . . . ?
C8 C13 C12 C11 -0.6(5) . . . . ?
C7A N1A C8A C13A -9.1(12) . . . . ?
C7A N1A C8A C9A 168.1(6) . . . . ?
C9A C8A C13A C12A 0.0 . . . . ?
N1A C8A C13A C12A 177.1(11) . . . . ?
C8A C13A C12A C11A 0.0 . . . . ?
C13A C12A C11A C10A 0.0 . . . . ?
C12A C11A C10A C9A 0.0 . . . . ?
C11A C10A C9A C8A 0.0 . . . . ?
C13A C8A C9A C10A 0.0 . . . . ?
N1A C8A C9A C10A -177.3(11) . . . . ?
