#------------------------------------------------------------------------------
#$Date: 2020-08-12 04:22:29 +0300 (Wed, 12 Aug 2020) $
#$Revision: 255244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/10/7241028.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_7241028
loop_
_publ_author_name
'Ling, Irene'
'Sobolev, Alexandre N.'
'Loh, Sze Le'
'Turner, Gemma F.'
'Moggach, Stephen A.'
_publ_section_title
;
 Structural investigation of bromide complexation with bipodal, tripodal
 and tetrapodal cationic molecules
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00747A
_journal_year                    2020
_chemical_formula_moiety         'C20 H34 N2, 2(Br), 2(H2 O)'
_chemical_formula_sum            'C20 H38 Br2 N2 O2'
_chemical_formula_weight         498.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-17 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                93.527(4)
_cell_angle_beta                 96.309(4)
_cell_angle_gamma                101.198(4)
_cell_formula_units_Z            2
_cell_length_a                   6.6197(3)
_cell_length_b                   12.7852(6)
_cell_length_c                   13.6584(6)
_cell_measurement_reflns_used    9079
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.495
_cell_measurement_theta_min      2.336
_cell_volume                     1123.02(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0290217
_diffrn_orient_matrix_UB_12      -0.0562404
_diffrn_orient_matrix_UB_13      -0.0109525
_diffrn_orient_matrix_UB_21      0.0988078
_diffrn_orient_matrix_UB_22      -0.0007034
_diffrn_orient_matrix_UB_23      -0.0152269
_diffrn_orient_matrix_UB_31      0.0389037
_diffrn_orient_matrix_UB_32      -0.0076322
_diffrn_orient_matrix_UB_33      0.0489681
_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  0.0493
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25169
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.809
_diffrn_reflns_theta_min         3.162
_exptl_absorpt_coefficient_mu    3.626
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.8753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         7631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0350P)²+0.9800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5796
_reflns_number_total             7631
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00747a2.cif
_cod_data_source_block           PME181031
_cod_database_code               7241028
_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.
;
_shelx_estimated_absorpt_t_min   0.419
_shelx_estimated_absorpt_t_max   0.595
loop_
_space_group_symop_operation_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_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
Br1 Br 0.59766(4) 0.75487(2) 0.12176(2) 0.02437(7) Uani 1 1 d . . . . .
Br2 Br 0.71123(3) 0.79651(2) 0.60640(2) 0.01592(6) Uani 1 1 d . . . . .
C1 C 0.8665(4) 0.40507(18) 0.31499(16) 0.0130(4) Uani 1 1 d . . . . .
C2 C 0.7462(4) 0.46478(18) 0.36433(17) 0.0140(4) Uani 1 1 d . . . . .
H2 H 0.603419 0.435876 0.366586 0.017 Uiso 1 1 calc R U . . .
C3 C 0.8338(4) 0.56558(19) 0.40980(17) 0.0150(4) Uani 1 1 d . . . . .
H3 H 0.750018 0.605655 0.442231 0.018 Uiso 1 1 calc R U . . .
C4 C 1.0449(3) 0.60929(18) 0.40856(16) 0.0129(4) Uani 1 1 d . . . . .
C5 C 1.1642(3) 0.54984(18) 0.35953(17) 0.0140(4) Uani 1 1 d . . . . .
H5 H 1.307130 0.578558 0.357663 0.017 Uiso 1 1 calc R U . . .
C6 C 1.0763(4) 0.44893(19) 0.31331(16) 0.0143(4) Uani 1 1 d . . . . .
H6 H 1.159868 0.409327 0.280182 0.017 Uiso 1 1 calc R U . . .
C10 C 0.7748(3) 0.29207(18) 0.27326(16) 0.0130(4) Uani 1 1 d . . . . .
H10A H 0.665045 0.261334 0.313092 0.016 Uiso 1 1 calc R U . . .
H10B H 0.884348 0.249287 0.280417 0.016 Uiso 1 1 calc R U . . .
N11 N 0.6816(3) 0.28071(15) 0.16470(14) 0.0122(4) Uani 1 1 d . . . . .
C12 C 0.5526(4) 0.16875(19) 0.13845(18) 0.0171(5) Uani 1 1 d . . . . .
H12A H 0.453452 0.152667 0.187352 0.020 Uiso 1 1 calc R U . . .
H12B H 0.471187 0.166091 0.072731 0.020 Uiso 1 1 calc R U . . .
C13 C 0.6836(4) 0.08388(19) 0.13643(18) 0.0198(5) Uani 1 1 d . . . . .
H13A H 0.592933 0.012913 0.116453 0.024 Uiso 1 1 calc R U . . .
H13B H 0.755877 0.081607 0.203459 0.024 Uiso 1 1 calc R U . . .
C14 C 0.8431(4) 0.1079(2) 0.06410(19) 0.0215(5) Uani 1 1 d . . . . .
H14A H 0.770980 0.104515 -0.003829 0.026 Uiso 1 1 calc R U . . .
H14B H 0.931159 0.053548 0.065587 0.026 Uiso 1 1 calc R U . . .
C15 C 0.9786(4) 0.2191(2) 0.09187(18) 0.0181(5) Uani 1 1 d . . . . .
H15A H 1.060481 0.220201 0.157234 0.022 Uiso 1 1 calc R U . . .
H15B H 1.076940 0.235480 0.042629 0.022 Uiso 1 1 calc R U . . .
C16 C 0.8471(4) 0.30380(19) 0.09561(17) 0.0147(4) Uani 1 1 d . . . . .
H16A H 0.778994 0.308408 0.028191 0.018 Uiso 1 1 calc R U . . .
H16B H 0.938411 0.374113 0.117681 0.018 Uiso 1 1 calc R U . . .
C17 C 0.5387(4) 0.3579(2) 0.14879(18) 0.0181(5) Uani 1 1 d . . . . .
H17A H 0.617492 0.431258 0.165142 0.027 Uiso 1 1 calc R U . . .
H17B H 0.477088 0.349412 0.079455 0.027 Uiso 1 1 calc R U . . .
H17C H 0.428453 0.343298 0.191409 0.027 Uiso 1 1 calc R U . . .
C40 C 1.1395(4) 0.71272(18) 0.46930(16) 0.0135(4) Uani 1 1 d . . . . .
H40A H 1.278930 0.707065 0.500323 0.016 Uiso 1 1 calc R U . . .
H40B H 1.054034 0.720744 0.523316 0.016 Uiso 1 1 calc R U . . .
N41 N 1.1622(3) 0.81450(15) 0.41524(13) 0.0117(3) Uani 1 1 d . . . . .
C42 C 0.9564(3) 0.82282(19) 0.35915(17) 0.0146(4) Uani 1 1 d . . . . .
H42A H 0.853846 0.825250 0.406402 0.018 Uiso 1 1 calc R U . . .
H42B H 0.904998 0.758266 0.312597 0.018 Uiso 1 1 calc R U . . .
C43 C 0.9741(4) 0.92168(19) 0.30187(18) 0.0171(5) Uani 1 1 d . . . . .
H43A H 1.012034 0.986615 0.348712 0.020 Uiso 1 1 calc R U . . .
H43B H 0.838091 0.922260 0.263851 0.020 Uiso 1 1 calc R U . . .
C44 C 1.1382(4) 0.9234(2) 0.23094(18) 0.0210(5) Uani 1 1 d . . . . .
H44A H 1.091877 0.863310 0.179099 0.025 Uiso 1 1 calc R U . . .
H44B H 1.154788 0.991038 0.198223 0.025 Uiso 1 1 calc R U . . .
C45 C 1.3459(4) 0.9141(2) 0.28615(18) 0.0188(5) Uani 1 1 d . . . . .
H45A H 1.446308 0.909267 0.238228 0.023 Uiso 1 1 calc R U . . .
H45B H 1.401064 0.979027 0.331805 0.023 Uiso 1 1 calc R U . . .
C46 C 1.3236(4) 0.8158(2) 0.34465(18) 0.0170(5) Uani 1 1 d . . . . .
H46A H 1.284107 0.750682 0.298111 0.020 Uiso 1 1 calc R U . . .
H46B H 1.459115 0.814374 0.382620 0.020 Uiso 1 1 calc R U . . .
C47 C 1.2322(4) 0.90513(19) 0.49488(17) 0.0166(4) Uani 1 1 d . . . . .
H47A H 1.365431 0.898677 0.530494 0.025 Uiso 1 1 calc R U . . .
H47B H 1.248196 0.973459 0.464849 0.025 Uiso 1 1 calc R U . . .
H47C H 1.128459 0.902241 0.541139 0.025 Uiso 1 1 calc R U . . .
O01W O 0.8768(3) 0.57364(18) 0.08597(17) 0.0340(5) Uani 1 1 d G . . . .
H01A H 0.816996 0.623996 0.102330 0.051 Uiso 1 1 d G U . . .
H01B H 0.828007 0.549075 0.027075 0.051 Uiso 1 1 d G U . . .
O02W O 0.2624(3) 0.52293(17) 0.10512(17) 0.0305(5) Uani 1 1 d G . . . .
H02A H 0.362502 0.576393 0.118872 0.046 Uiso 1 1 d G U . . .
H02B H 0.149345 0.545423 0.101328 0.046 Uiso 1 1 d G U . . .
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
C6 C1 C2 118.7(2) . . ?
C6 C1 C10 121.0(2) . . ?
C2 C1 C10 120.0(2) . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.8(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.7(2) . . ?
C5 C4 C40 122.0(2) . . ?
C3 C4 C40 118.9(2) . . ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C1 C10 N11 114.81(18) . . ?
C1 C10 H10A 108.6 . . ?
N11 C10 H10A 108.6 . . ?
C1 C10 H10B 108.6 . . ?
N11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.5 . . ?
C17 N11 C12 107.37(18) . . ?
C17 N11 C16 107.99(17) . . ?
C12 N11 C16 109.98(17) . . ?
C17 N11 C10 109.64(17) . . ?
C12 N11 C10 109.47(17) . . ?
C16 N11 C10 112.25(17) . . ?
C13 C12 N11 112.73(19) . . ?
C13 C12 H12A 109.0 . . ?
N11 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
N11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 C14 110.6(2) . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 C15 110.01(19) . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C14 111.0(2) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 N11 112.88(18) . . ?
C15 C16 H16A 109.0 . . ?
N11 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
N11 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N11 C17 H17A 109.5 . . ?
N11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C40 N41 116.87(18) . . ?
C4 C40 H40A 108.1 . . ?
N41 C40 H40A 108.1 . . ?
C4 C40 H40B 108.1 . . ?
N41 C40 H40B 108.1 . . ?
H40A C40 H40B 107.3 . . ?
C47 N41 C42 110.41(17) . . ?
C47 N41 C46 110.21(18) . . ?
C42 N41 C46 109.89(17) . . ?
C47 N41 C40 105.36(17) . . ?
C42 N41 C40 110.50(17) . . ?
C46 N41 C40 110.39(17) . . ?
N41 C42 C43 112.06(19) . . ?
N41 C42 H42A 109.2 . . ?
C43 C42 H42A 109.2 . . ?
N41 C42 H42B 109.2 . . ?
C43 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C42 C43 C44 110.9(2) . . ?
C42 C43 H43A 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C45 C44 C43 110.8(2) . . ?
C45 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C46 C45 C44 111.2(2) . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
N41 C46 C45 112.30(19) . . ?
N41 C46 H46A 109.1 . . ?
C45 C46 H46A 109.1 . . ?
N41 C46 H46B 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 107.9 . . ?
N41 C47 H47A 109.5 . . ?
N41 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N41 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H01A O01W H01B 108.4 . . ?
H02A O02W H02B 108.5 . . ?
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
C1 C6 1.396(3) . ?
C1 C2 1.401(3) . ?
C1 C10 1.504(3) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(3) . ?
C4 C40 1.503(3) . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C10 N11 1.529(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N11 C17 1.503(3) . ?
N11 C12 1.517(3) . ?
N11 C16 1.521(3) . ?
C12 C13 1.516(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.525(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.528(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.517(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C40 N41 1.526(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
N41 C47 1.505(3) . ?
N41 C42 1.514(3) . ?
N41 C46 1.514(3) . ?
C42 C43 1.519(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.531(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.523(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.522(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O01W H01A 0.8499 . ?
O01W H01B 0.8500 . ?
O02W H02A 0.8499 . ?
O02W H02B 0.8500 . ?
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
O01W H01A Br1 0.85 2.44 3.278(2) 169.1 . yes
O01W H01B O02W 0.85 1.95 2.796(3) 172.1 2_665 yes
O02W H02A Br1 0.85 2.50 3.320(2) 163.6 . yes
O02W H02B O01W 0.85 1.90 2.742(3) 171.2 1_455 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
C6 C1 C2 C3 0.5(3) . . . . ?
C10 C1 C2 C3 174.8(2) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C2 C3 C4 C40 -172.5(2) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C40 C4 C5 C6 172.7(2) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
C10 C1 C6 C5 -174.4(2) . . . . ?
C6 C1 C10 N11 -92.1(3) . . . . ?
C2 C1 C10 N11 93.7(2) . . . . ?
C1 C10 N11 C17 -49.6(2) . . . . ?
C1 C10 N11 C12 -167.13(19) . . . . ?
C1 C10 N11 C16 70.4(2) . . . . ?
C17 N11 C12 C13 171.36(19) . . . . ?
C16 N11 C12 C13 54.1(2) . . . . ?
C10 N11 C12 C13 -69.7(2) . . . . ?
N11 C12 C13 C14 -57.0(3) . . . . ?
C12 C13 C14 C15 57.0(3) . . . . ?
C13 C14 C15 C16 -56.3(3) . . . . ?
C14 C15 C16 N11 55.3(3) . . . . ?
C17 N11 C16 C15 -170.09(19) . . . . ?
C12 N11 C16 C15 -53.2(2) . . . . ?
C10 N11 C16 C15 68.9(2) . . . . ?
C5 C4 C40 N41 88.2(3) . . . . ?
C3 C4 C40 N41 -98.7(2) . . . . ?
C4 C40 N41 C47 172.51(19) . . . . ?
C4 C40 N41 C42 53.2(2) . . . . ?
C4 C40 N41 C46 -68.5(2) . . . . ?
C47 N41 C42 C43 65.5(2) . . . . ?
C46 N41 C42 C43 -56.3(2) . . . . ?
C40 N41 C42 C43 -178.35(18) . . . . ?
N41 C42 C43 C44 56.5(3) . . . . ?
C42 C43 C44 C45 -54.8(3) . . . . ?
C43 C44 C45 C46 54.4(3) . . . . ?
C47 N41 C46 C45 -66.1(2) . . . . ?
C42 N41 C46 C45 55.8(2) . . . . ?
C40 N41 C46 C45 177.89(19) . . . . ?
C44 C45 C46 N41 -55.6(3) . . . . ?
