#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/98/4309845.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_4309845
loop_
_publ_author_name
'Neil Burford'
'T. Stanley Cameron'
'Charles L. B. Macdonald'
'Katherine N. Robertson'
'Robert Schurko'
'Denise Walsh'
'Robert McDonald'
'Roderick E. Wasylishen'
_publ_contact_author_address
;
Department of Chemistry
Dalhousie University
Halifax, Nova Scotia
B3H 4J3
Canada
;
_publ_contact_author_email       ' neil.burford@dal.ca '
_publ_contact_author_fax         ' (902) 494-1310 '
_publ_contact_author_name        ' Neil Burford'
_publ_contact_author_phone       ' (902) 494-3190 '
_publ_section_title
;
Dissociation of
2,4-Bis(2,4,6-tri-tert-butylphenyl)-cyclo-1,3-dipnicta-2,4-diazanes (pnict
= P, As, Sb) Imposed by Substituent Steric Strain: A Cyclobutane/Olefin
Analogy
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8058
_journal_page_last               8064
_journal_paper_doi               10.1021/ic050770h
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C18 H30 As Cl2 N '
_chemical_formula_sum            'C18 H30 As Cl2 N'
_chemical_formula_weight         406.27
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.412(3)
_cell_length_b                   25.188(2)
_cell_length_c                   10.088(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      38.2
_cell_measurement_theta_min      30.8
_cell_volume                     4170.2(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
;
teXsan for Windows version 1.06 (MSC, 1997-1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.04395
_diffrn_orient_matrix_UB_12      -0.02555
_diffrn_orient_matrix_UB_13      -0.02538
_diffrn_orient_matrix_UB_21      -0.03838
_diffrn_orient_matrix_UB_22      -0.03030
_diffrn_orient_matrix_UB_23      0.01426
_diffrn_orient_matrix_UB_31      -0.01755
_diffrn_orient_matrix_UB_32      0.00228
_diffrn_orient_matrix_UB_33      -0.09475
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_av_sigmaI/netI    0.1038
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3825
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        63.51
_diffrn_reflns_theta_max         63.51
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        -4.14
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.524
_exptl_absorpt_correction_T_max  0.3551
_exptl_absorpt_correction_T_min  0.1849
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North, Phillips & Mathews (1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_description       clump
_exptl_crystal_F_000             1696.00
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.00038(5)
_refine_ls_extinction_expression
;
Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
;
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3366
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1551
_refine_ls_R_factor_gt           0.0442
_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)+(0.0707P)²+2.1151P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                1476
_reflns_number_total             3366
_reflns_threshold_expression     I>2.00σ(I)
_cod_data_source_file            ic050770hsi20050513_022640_5.cif
_cod_data_source_block           Mes*(H)NAsCl2
_cod_original_cell_volume        4170(1)
_cod_original_sg_symbol_Hall     '-P 2ac 2ab '
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C18 H30 As Cl2 N '
_cod_database_code               4309845
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -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
As1 As 0.17140(5) 0.25952(3) 0.02075(7) 0.0559(3) Uani 1 1 d . . .
Cl1 Cl 0.27611(14) 0.31145(8) 0.0780(3) 0.0948(8) Uani 1 1 d . . .
Cl2 Cl 0.14802(13) 0.30179(7) -0.1634(2) 0.0778(6) Uani 1 1 d . . .
N1 N 0.2123(3) 0.20107(18) -0.0545(5) 0.0490(14) Uani 1 1 d . . .
H1 H 0.2300 0.2021 -0.1348 0.059 Uiso 1 1 calc R . .
C1 C 0.2157(3) 0.1524(2) 0.0191(6) 0.0450(15) Uani 1 1 d D . .
C2 C 0.2877(3) 0.1364(2) 0.0826(6) 0.0463(16) Uani 1 1 d D . .
C3 C 0.2807(4) 0.0959(2) 0.1752(7) 0.0598(19) Uani 1 1 d D . .
H3 H 0.3274 0.0862 0.2213 0.072 Uiso 1 1 calc R . .
C4 C 0.2098(4) 0.0690(2) 0.2038(6) 0.0562(18) Uani 1 1 d D A .
C5 C 0.1421(4) 0.0831(2) 0.1274(6) 0.0543(18) Uani 1 1 d D . .
H5 H 0.0936 0.0648 0.1411 0.065 Uiso 1 1 calc R . .
C6 C 0.1431(3) 0.1228(2) 0.0326(6) 0.0482(16) Uani 1 1 d D . .
C7 C 0.3743(4) 0.1602(2) 0.0671(7) 0.0596(18) Uani 1 1 d DU . .
C8 C 0.2045(4) 0.0272(2) 0.3133(7) 0.074(2) Uani 1 1 d DU . .
C9 C 0.0688(4) 0.1291(3) -0.0603(8) 0.0673(19) Uani 1 1 d DU . .
C10 C 0.3890(4) 0.1923(3) -0.0595(8) 0.076(2) Uani 1 1 d DU . .
H10A H 0.3698 0.1725 -0.1346 0.114 Uiso 1 1 calc R . .
H10B H 0.4462 0.1991 -0.0692 0.114 Uiso 1 1 calc R . .
H10C H 0.3600 0.2253 -0.0541 0.114 Uiso 1 1 calc R . .
C11 C 0.3918(5) 0.1954(3) 0.1881(8) 0.082(2) Uani 1 1 d DU . .
H11A H 0.4457 0.2099 0.1810 0.123 Uiso 1 1 calc R . .
H11B H 0.3879 0.1744 0.2674 0.123 Uiso 1 1 calc R . .
H11C H 0.3528 0.2237 0.1915 0.123 Uiso 1 1 calc R . .
C12 C 0.4375(5) 0.1151(3) 0.0640(10) 0.096(3) Uani 1 1 d DU . .
H12A H 0.4200 0.0881 0.0031 0.144 Uiso 1 1 calc R . .
H12B H 0.4428 0.1001 0.1510 0.144 Uiso 1 1 calc R . .
H12C H 0.4892 0.1289 0.0358 0.144 Uiso 1 1 calc R . .
C13A C 0.2914(6) 0.0086(5) 0.3527(12) 0.100(4) Uani 0.573(11) 1 d PDU A 1
H13A H 0.3213 0.0380 0.3884 0.150 Uiso 0.573(11) 1 calc PR A 1
H13B H 0.3190 -0.0048 0.2758 0.150 Uiso 0.573(11) 1 calc PR A 1
H13C H 0.2875 -0.0189 0.4182 0.150 Uiso 0.573(11) 1 calc PR A 1
C14A C 0.1557(7) -0.0206(4) 0.2651(13) 0.087(4) Uani 0.427(11) 1 d PDU A 1
H14A H 0.1679 -0.0508 0.3196 0.131 Uiso 0.427(11) 1 calc PR A 1
H14B H 0.1699 -0.0283 0.1748 0.131 Uiso 0.427(11) 1 calc PR A 1
H14C H 0.0986 -0.0128 0.2705 0.131 Uiso 0.427(11) 1 calc PR A 1
C15A C 0.1642(8) 0.0515(4) 0.4361(10) 0.094(4) Uani 0.573(11) 1 d PDU A 1
H15A H 0.2006 0.0769 0.4755 0.141 Uiso 0.573(11) 1 calc PR A 1
H15B H 0.1523 0.0240 0.4990 0.141 Uiso 0.573(11) 1 calc PR A 1
H15C H 0.1146 0.0689 0.4108 0.141 Uiso 0.573(11) 1 calc PR A 1
C13B C 0.2832(8) 0.0293(5) 0.3999(13) 0.100(4) Uani 0.427(11) 1 d PD A 2
H13D H 0.2839 0.0618 0.4499 0.150 Uiso 0.427(11) 1 calc PR A 2
H13E H 0.3303 0.0279 0.3435 0.150 Uiso 0.427(11) 1 calc PR A 2
H13F H 0.2839 -0.0004 0.4595 0.150 Uiso 0.427(11) 1 calc PR A 2
C14B C 0.1978(8) -0.0285(4) 0.2522(12) 0.087(4) Uani 0.573(11) 1 d PD A 2
H14D H 0.2011 -0.0547 0.3211 0.131 Uiso 0.573(11) 1 calc PR A 2
H14E H 0.2415 -0.0337 0.1903 0.131 Uiso 0.573(11) 1 calc PR A 2
H14F H 0.1466 -0.0318 0.2070 0.131 Uiso 0.573(11) 1 calc PR A 2
C15B C 0.1309(8) 0.0380(5) 0.4024(13) 0.094(4) Uani 0.427(11) 1 d PD A 2
H15D H 0.1421 0.0255 0.4904 0.141 Uiso 0.427(11) 1 calc PR A 2
H15E H 0.0841 0.0198 0.3678 0.141 Uiso 0.427(11) 1 calc PR A 2
H15F H 0.1202 0.0754 0.4048 0.141 Uiso 0.427(11) 1 calc PR A 2
C16 C 0.0083(5) 0.0828(3) -0.0440(10) 0.105(3) Uani 1 1 d DU . .
H16A H -0.0098 0.0812 0.0464 0.157 Uiso 1 1 calc R . .
H16B H 0.0347 0.0501 -0.0671 0.157 Uiso 1 1 calc R . .
H16C H -0.0377 0.0883 -0.1011 0.157 Uiso 1 1 calc R . .
C17 C 0.0935(5) 0.1295(4) -0.2044(8) 0.092(3) Uani 1 1 d DU . .
H17A H 0.1312 0.1580 -0.2197 0.139 Uiso 1 1 calc R . .
H17B H 0.0461 0.1346 -0.2588 0.139 Uiso 1 1 calc R . .
H17C H 0.1188 0.0963 -0.2265 0.139 Uiso 1 1 calc R . .
C18 C 0.0180(4) 0.1789(3) -0.0307(10) 0.088(2) Uani 1 1 d DU . .
H18A H 0.0418 0.2090 -0.0745 0.132 Uiso 1 1 calc R . .
H18B H 0.0170 0.1851 0.0632 0.132 Uiso 1 1 calc R . .
H18C H -0.0366 0.1738 -0.0623 0.132 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 0 -2
0 -2 -2
2 -4 0
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
N1 As1 Cl2 96.12(17) . . ?
N1 As1 Cl1 107.62(17) . . ?
Cl2 As1 Cl1 94.02(9) . . ?
C1 N1 As1 119.9(4) . . ?
C1 N1 H1 120.1 . . ?
As1 N1 H1 120.1 . . ?
C2 C1 C6 121.0(5) . . ?
C2 C1 N1 120.9(5) . . ?
C6 C1 N1 117.9(5) . . ?
C3 C2 C1 116.6(6) . . ?
C3 C2 C7 115.3(5) . . ?
C1 C2 C7 128.0(5) . . ?
C4 C3 C2 124.9(6) . . ?
C4 C3 H3 117.5 . . ?
C2 C3 H3 117.5 . . ?
C3 C4 C5 115.5(5) . . ?
C3 C4 C8 122.6(5) . . ?
C5 C4 C8 121.9(5) . . ?
C6 C5 C4 123.7(6) . . ?
C6 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C5 C6 C1 117.2(5) . . ?
C5 C6 C9 119.0(5) . . ?
C1 C6 C9 123.5(5) . . ?
C10 C7 C11 109.2(6) . . ?
C10 C7 C12 105.5(6) . . ?
C11 C7 C12 108.4(6) . . ?
C10 C7 C2 115.6(5) . . ?
C11 C7 C2 108.3(6) . . ?
C12 C7 C2 109.6(5) . . ?
C14A C8 C4 110.1(6) . . ?
C4 C8 C15B 110.3(6) . . ?
C14A C8 C15A 110.3(6) . . ?
C4 C8 C15A 109.4(5) . . ?
C4 C8 C14B 110.1(6) . . ?
C15B C8 C14B 110.0(6) . . ?
C14A C8 C13A 109.0(6) . . ?
C4 C8 C13A 109.9(6) . . ?
C15A C8 C13A 108.0(6) . . ?
C4 C8 C13B 109.5(6) . . ?
C15B C8 C13B 108.6(6) . . ?
C14B C8 C13B 108.4(6) . . ?
C17 C9 C18 109.1(7) . . ?
C17 C9 C16 106.4(7) . . ?
C18 C9 C16 104.3(6) . . ?
C17 C9 C6 111.9(6) . . ?
C18 C9 C6 113.3(6) . . ?
C16 C9 C6 111.4(6) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13A H13A 109.5 . . ?
C8 C13A H13B 109.5 . . ?
C8 C13A H13C 109.5 . . ?
C8 C14A H14A 109.5 . . ?
C8 C14A H14B 109.5 . . ?
C8 C14A H14C 109.5 . . ?
C8 C15A H15A 109.5 . . ?
C8 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C8 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C8 C13B H13D 109.5 . . ?
C8 C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C8 C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C8 C14B H14D 109.5 . . ?
C8 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C8 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C8 C15B H15D 109.5 . . ?
C8 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C8 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C18 H18A 109.5 . . ?
C9 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C9 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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
As1 N1 1.788(5) . ?
As1 Cl2 2.175(2) . ?
As1 Cl1 2.236(2) . ?
N1 C1 1.435(7) . ?
N1 H1 0.8600 . ?
C1 C2 1.402(6) . ?
C1 C6 1.413(6) . ?
C2 C3 1.388(7) . ?
C2 C7 1.550(8) . ?
C3 C4 1.377(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(7) . ?
C4 C8 1.529(8) . ?
C5 C6 1.383(7) . ?
C5 H5 0.9300 . ?
C6 C9 1.546(8) . ?
C7 C10 1.530(9) . ?
C7 C11 1.535(8) . ?
C7 C12 1.539(8) . ?
C8 C14A 1.525(10) . ?
C8 C15B 1.531(11) . ?
C8 C15A 1.533(10) . ?
C8 C14B 1.534(10) . ?
C8 C13A 1.552(10) . ?
C8 C13B 1.560(11) . ?
C9 C17 1.509(9) . ?
C9 C18 1.535(8) . ?
C9 C16 1.541(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
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
Cl2 As1 N1 C1 -160.8(4) . . . . ?
Cl1 As1 N1 C1 103.0(4) . . . . ?
As1 N1 C1 C2 -97.9(6) . . . . ?
As1 N1 C1 C6 78.2(6) . . . . ?
C6 C1 C2 C3 -10.3(9) . . . . ?
N1 C1 C2 C3 165.7(5) . . . . ?
C6 C1 C2 C7 172.8(6) . . . . ?
N1 C1 C2 C7 -11.2(10) . . . . ?
C1 C2 C3 C4 3.2(10) . . . . ?
C7 C2 C3 C4 -179.4(6) . . . . ?
C2 C3 C4 C5 3.1(10) . . . . ?
C2 C3 C4 C8 -175.9(6) . . . . ?
C3 C4 C5 C6 -2.7(9) . . . . ?
C8 C4 C5 C6 176.3(6) . . . . ?
C4 C5 C6 C1 -3.9(10) . . . . ?
C4 C5 C6 C9 170.8(6) . . . . ?
C2 C1 C6 C5 10.7(9) . . . . ?
N1 C1 C6 C5 -165.5(6) . . . . ?
C2 C1 C6 C9 -163.8(6) . . . . ?
N1 C1 C6 C9 20.1(9) . . . . ?
C3 C2 C7 C10 162.6(6) . . . . ?
C1 C2 C7 C10 -20.4(9) . . . . ?
C3 C2 C7 C11 -74.5(7) . . . . ?
C1 C2 C7 C11 102.5(8) . . . . ?
C3 C2 C7 C12 43.6(8) . . . . ?
C1 C2 C7 C12 -139.4(7) . . . . ?
C3 C4 C8 C14A -137.1(8) . . . . ?
C5 C4 C8 C14A 43.9(9) . . . . ?
C3 C4 C8 C15B 130.8(8) . . . . ?
C5 C4 C8 C15B -48.2(9) . . . . ?
C3 C4 C8 C15A 101.5(8) . . . . ?
C5 C4 C8 C15A -77.5(8) . . . . ?
C3 C4 C8 C14B -107.7(8) . . . . ?
C5 C4 C8 C14B 73.3(8) . . . . ?
C3 C4 C8 C13A -17.0(9) . . . . ?
C5 C4 C8 C13A 164.1(7) . . . . ?
C3 C4 C8 C13B 11.4(9) . . . . ?
C5 C4 C8 C13B -167.5(7) . . . . ?
C5 C6 C9 C17 -127.5(7) . . . . ?
C1 C6 C9 C17 46.8(9) . . . . ?
C5 C6 C9 C18 108.7(7) . . . . ?
C1 C6 C9 C18 -77.0(8) . . . . ?
C5 C6 C9 C16 -8.6(9) . . . . ?
C1 C6 C9 C16 165.8(7) . . . . ?
