#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/31/1503165.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_1503165
loop_
_publ_author_name
'Mani, Ganesan'
'Guchhait, Tapas'
'Kumar, Rajnish'
'Kumar, Shanish'
_publ_section_title
;
 Macrocyclic and acyclic molecules synthesized from dipyrrolylmethanes:
 receptors for anions.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              3910
_journal_page_last               3913
_journal_paper_doi               10.1021/ol101598e
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C32 H48 N6 O4 S'
_chemical_formula_weight         612.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.106(4)
_cell_length_b                   16.317(4)
_cell_length_c                   11.461(4)
_cell_measurement_reflns_used    4840
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      31.87
_cell_measurement_theta_min      1.72
_cell_volume                     3199.0(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker-APEX-II CCD area detector'
_diffrn_measurement_method       hemisphere
_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  0.1221
_diffrn_reflns_av_sigmaI/netI    0.1364
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23858
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.87
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4840
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1874
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0349P)²+1.5333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                2347
_reflns_number_total             4840
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ol101598e_si_002.cif
_cod_data_source_block           gmtgs_3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Cmc2(1)
_cod_database_code               1503165
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, 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'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.0000 0.33425(7) -0.13217(10) 0.0358(3) Uani 1 2 d S . .
O1 O 0.0000 0.30304(17) -0.0092(3) 0.0430(8) Uani 1 2 d S . .
O2 O 0.0800(3) 0.3509(4) -0.1690(4) 0.0578(15) Uani 0.50 1 d P . .
O3 O -0.0357(3) 0.2720(3) -0.2042(4) 0.075(2) Uani 0.50 1 d P . .
O4 O -0.0470(3) 0.4089(3) -0.1318(6) 0.0697(16) Uani 0.50 1 d P . .
N1 N 0.0000 0.1353(2) -0.0198(3) 0.0425(10) Uani 1 2 d S . .
H1 H 0.0000 0.1922 -0.0233 0.051 Uiso 1 2 calc SR . .
N2 N 0.17250(15) 0.21226(17) -0.0508(2) 0.0474(8) Uani 1 1 d . . .
H2A H 0.1471 0.2502 -0.0900 0.057 Uiso 1 1 calc R . .
N3 N 0.17476(14) 0.40231(15) 0.0378(2) 0.0391(7) Uani 1 1 d . A .
H3A H 0.1530 0.3954 -0.0311 0.047 Uiso 1 1 calc R . .
N4 N 0.0000 0.4456(2) 0.1320(3) 0.0408(9) Uani 1 2 d S . .
H4 H 0.0000 0.4039 0.0766 0.049 Uiso 1 2 calc SR . .
C1 C 0.0000 0.1116(4) 0.1051(5) 0.0721(18) Uani 1 2 d S . .
H1A H 0.0493 0.1288 0.1413 0.108 Uiso 0.50 1 calc PR . .
H1B H -0.0055 0.0520 0.1118 0.108 Uiso 0.50 1 calc PR . .
H1C H -0.0438 0.1384 0.1449 0.108 Uiso 0.50 1 calc PR . .
C2 C 0.0718(2) 0.1052(2) -0.0846(3) 0.0549(10) Uani 1 1 d . . .
H2B H 0.0715 0.0445 -0.0850 0.066 Uiso 1 1 calc R . .
H2C H 0.0687 0.1238 -0.1667 0.066 Uiso 1 1 calc R . .
C3 C 0.1467(2) 0.1341(2) -0.0337(3) 0.0475(9) Uani 1 1 d . . .
C4 C 0.2018(2) 0.0949(2) 0.0293(4) 0.0608(11) Uani 1 1 d . . .
H4A H 0.1998 0.0393 0.0539 0.073 Uiso 1 1 calc R . .
C5 C 0.2625(2) 0.1501(2) 0.0523(3) 0.0544(10) Uani 1 1 d . . .
H5A H 0.3087 0.1386 0.0953 0.065 Uiso 1 1 calc R . .
C6 C 0.2437(2) 0.2233(2) 0.0020(3) 0.0444(8) Uani 1 1 d . A .
C7 C 0.28654(19) 0.3039(2) 0.0001(3) 0.0538(10) Uani 1 1 d D . .
C8 C 0.3705(6) 0.2799(9) 0.0394(12) 0.053(3) Uani 0.505(4) 1 d PD A 1
H8A H 0.4001 0.3312 0.0526 0.064 Uiso 0.505(4) 1 calc PR A 1
H8B H 0.3663 0.2518 0.1156 0.064 Uiso 0.505(4) 1 calc PR A 1
C9 C 0.4187(4) 0.2262(5) -0.0404(8) 0.0705(19) Uani 0.505(4) 1 d PD A 1
H9A H 0.4658 0.2080 0.0007 0.106 Uiso 0.505(4) 1 calc PR A 1
H9B H 0.4337 0.2575 -0.1100 0.106 Uiso 0.505(4) 1 calc PR A 1
H9C H 0.3878 0.1784 -0.0638 0.106 Uiso 0.505(4) 1 calc PR A 1
C10 C 0.2867(10) 0.3263(13) -0.1333(11) 0.053(3) Uani 0.505(4) 1 d PD A 1
H10A H 0.3090 0.2801 -0.1783 0.064 Uiso 0.505(4) 1 calc PR A 1
H10B H 0.2322 0.3347 -0.1599 0.064 Uiso 0.505(4) 1 calc PR A 1
C11 C 0.3338(4) 0.4034(5) -0.1577(6) 0.0585(15) Uani 0.505(4) 1 d PD A 1
H11A H 0.3285 0.4183 -0.2401 0.088 Uiso 0.505(4) 1 calc PR A 1
H11B H 0.3890 0.3933 -0.1398 0.088 Uiso 0.505(4) 1 calc PR A 1
H11C H 0.3144 0.4483 -0.1089 0.088 Uiso 0.505(4) 1 calc PR A 1
C8' C 0.3668(6) 0.3036(8) 0.0676(13) 0.053(3) Uani 0.495(4) 1 d PD A 2
H8'A H 0.3548 0.2919 0.1504 0.064 Uiso 0.495(4) 1 calc PR A 2
H8'B H 0.3972 0.2564 0.0379 0.064 Uiso 0.495(4) 1 calc PR A 2
C9' C 0.4212(4) 0.3777(5) 0.0657(9) 0.0705(19) Uani 0.495(4) 1 d PD A 2
H9'A H 0.4704 0.3637 0.1049 0.106 Uiso 0.495(4) 1 calc PR A 2
H9'B H 0.3963 0.4236 0.1064 0.106 Uiso 0.495(4) 1 calc PR A 2
H9'C H 0.4319 0.3933 -0.0153 0.106 Uiso 0.495(4) 1 calc PR A 2
C10' C 0.2976(10) 0.3441(13) -0.1224(11) 0.053(3) Uani 0.495(4) 1 d PD A 2
H10C H 0.2464 0.3501 -0.1617 0.064 Uiso 0.495(4) 1 calc PR A 2
H10D H 0.3212 0.3992 -0.1139 0.064 Uiso 0.495(4) 1 calc PR A 2
C11' C 0.3508(4) 0.2893(5) -0.1939(6) 0.0585(15) Uani 0.495(4) 1 d PD A 2
H11D H 0.3477 0.3051 -0.2762 0.088 Uiso 0.495(4) 1 calc PR A 2
H11E H 0.3343 0.2322 -0.1851 0.088 Uiso 0.495(4) 1 calc PR A 2
H11F H 0.4048 0.2954 -0.1665 0.088 Uiso 0.495(4) 1 calc PR A 2
C12 C 0.24247(18) 0.3655(2) 0.0741(3) 0.0415(8) Uani 1 1 d . A .
C13 C 0.2558(2) 0.3916(3) 0.1850(4) 0.0616(12) Uani 1 1 d . . .
H13A H 0.2985 0.3760 0.2330 0.074 Uiso 1 1 calc R A .
C14 C 0.1954(3) 0.4458(2) 0.2164(3) 0.0622(11) Uani 1 1 d . A .
H14A H 0.1902 0.4734 0.2890 0.075 Uiso 1 1 calc R . .
C15 C 0.1460(2) 0.4516(2) 0.1248(3) 0.0438(8) Uani 1 1 d . . .
C16 C 0.07238(18) 0.4981(2) 0.1111(4) 0.0492(8) Uani 1 1 d . A .
H16A H 0.0701 0.5211 0.0312 0.059 Uiso 1 1 calc R . .
H16B H 0.0722 0.5445 0.1667 0.059 Uiso 1 1 calc R . .
C17 C 0.0000 0.4070(3) 0.2479(5) 0.0572(14) Uani 1 2 d S . .
H17A H -0.0124 0.4483 0.3072 0.086 Uiso 0.50 1 calc PR . .
H17B H 0.0517 0.3837 0.2637 0.086 Uiso 0.50 1 calc PR . .
H17C H -0.0393 0.3634 0.2500 0.086 Uiso 0.50 1 calc PR . .
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'
S S 0.1246 0.1234 '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
O3 S1 O3 50.0(5) . 3
O3 S1 O2 64.4(3) . 3
O3 S1 O2 111.3(4) 3 3
O3 S1 O2 111.3(4) . .
O3 S1 O2 64.4(3) 3 .
O2 S1 O2 139.7(4) 3 .
O3 S1 O4 145.3(3) . 3
O3 S1 O4 110.9(4) 3 3
O2 S1 O4 111.2(4) 3 3
O2 S1 O4 47.8(3) . 3
O3 S1 O4 110.9(4) . .
O3 S1 O4 145.3(3) 3 .
O2 S1 O4 47.8(3) 3 .
O2 S1 O4 111.2(4) . .
O4 S1 O4 66.8(5) 3 .
O3 S1 O1 107.4(2) . .
O3 S1 O1 107.4(2) 3 .
O2 S1 O1 109.6(2) 3 .
O2 S1 O1 109.6(2) . .
O4 S1 O1 106.3(3) 3 .
O4 S1 O1 106.3(3) . .
O4 O2 S1 66.2(3) 3 .
O4 O2 O3 121.8(5) 3 3
S1 O2 O3 57.4(3) . 3
O3 O3 S1 65.0(2) 3 .
O3 O3 O2 119.3(3) 3 3
S1 O3 O2 58.2(3) . 3
O2 O4 S1 66.0(3) 3 .
O2 O4 O4 118.5(4) 3 3
S1 O4 O4 56.6(3) . 3
C1 N1 C2 112.9(2) . 3
C1 N1 C2 112.9(2) . .
C2 N1 C2 108.1(4) 3 .
C3 N2 C6 110.3(3) . .
C12 N3 C15 109.8(3) . .
C17 N4 C16 112.5(2) . .
C17 N4 C16 112.5(2) . 3
C16 N4 C16 108.5(3) . 3
C3 C2 N1 113.8(3) . .
C4 C3 N2 107.1(3) . .
C4 C3 C2 131.6(3) . .
N2 C3 C2 121.3(3) . .
C3 C4 C5 108.3(3) . .
C6 C5 C4 108.0(3) . .
C5 C6 N2 106.3(3) . .
C5 C6 C7 131.0(3) . .
N2 C6 C7 122.7(3) . .
C6 C7 C12 109.2(3) . .
C6 C7 C8 103.1(6) . .
C12 C7 C8 117.6(5) . .
C6 C7 C10' 116.1(9) . .
C12 C7 C10' 106.5(8) . .
C8 C7 C10' 104.7(11) . .
C6 C7 C10 102.6(8) . .
C12 C7 C10 113.0(8) . .
C8 C7 C10 109.8(7) . .
C10' C7 C10 13.5(16) . .
C6 C7 C8' 114.5(6) . .
C12 C7 C8' 99.2(6) . .
C8 C7 C8' 18.6(8) . .
C10' C7 C8' 109.7(7) . .
C10 C7 C8' 118.5(10) . .
C9 C8 C7 118.3(8) . .
C11 C10 C7 111.8(12) . .
C9' C8' C7 121.5(9) . .
C11' C10' C7 108.1(11) . .
C13 C12 N3 106.8(3) . .
C13 C12 C7 130.4(3) . .
N3 C12 C7 122.7(3) . .
C12 C13 C14 108.3(3) . .
C15 C14 C13 107.7(3) . .
C14 C15 N3 107.5(3) . .
C14 C15 C16 130.6(4) . .
N3 C15 C16 121.9(3) . .
C15 C16 N4 112.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O3 1.444(5) .
S1 O3 1.444(5) 3
S1 O2 1.457(5) 3
S1 O2 1.457(5) .
S1 O4 1.460(5) 3
S1 O4 1.460(5) .
S1 O1 1.499(3) .
O2 O4 1.182(7) 3
O2 O3 1.547(8) 3
O3 O3 1.222(11) 3
O3 O2 1.547(8) 3
O4 O2 1.182(7) 3
O4 O4 1.608(12) 3
N1 C1 1.483(6) .
N1 C2 1.517(4) 3
N1 C2 1.517(4) .
N2 C3 1.364(4) .
N2 C6 1.372(4) .
N3 C12 1.370(4) .
N3 C15 1.372(4) .
N4 C17 1.470(6) .
N4 C16 1.525(4) .
N4 C16 1.525(4) 3
C2 C3 1.486(5) .
C3 C4 1.348(5) .
C4 C5 1.399(5) .
C5 C6 1.365(4) .
C6 C7 1.505(5) .
C7 C12 1.516(5) .
C7 C8 1.555(10) .
C7 C10' 1.561(10) .
C7 C10 1.572(11) .
C7 C8' 1.575(10) .
C8 C9 1.511(12) .
C10 C11 1.520(17) .
C8' C9' 1.526(14) .
C10' C11' 1.516(18) .
C12 C13 1.360(5) .
C13 C14 1.407(5) .
C14 C15 1.351(5) .
C15 C16 1.479(4) .
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
N1 H1 O1 0.93 1.82 2.740(5) 172.4 .
N1 H1 O3 0.93 2.52 3.133(6) 123.5 .
N1 H1 O3 0.93 2.52 3.133(6) 123.5 3
N1 H1 S1 0.93 2.63 3.493(4) 154.2 .
N2 H2A O2 0.88 2.20 3.076(6) 173.6 .
N2 H2A O3 0.88 2.34 3.085(6) 142.7 3
N2 H2A S1 0.88 2.91 3.680(3) 147.7 .
N3 H3A O2 0.88 2.14 2.992(6) 162.3 .
N3 H3A O4 0.88 2.16 2.927(6) 145.2 3
N4 H4 O1 0.93 1.92 2.833(4) 167.8 .
N4 H4 O4 0.93 2.52 3.185(8) 128.5 .
N4 H4 O4 0.93 2.52 3.185(8) 128.5 3
N4 H4 S1 0.93 2.65 3.530(4) 158.4 .
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_4
O3 S1 O2 O4 146.9(4) . 3
O3 S1 O2 O4 165.1(5) 3 3
O2 S1 O2 O4 71.8(9) 3 3
O4 S1 O2 O4 22.8(4) . 3
O1 S1 O2 O4 -94.5(4) . 3
O3 S1 O2 O3 -18.2(3) . 3
O2 S1 O2 O3 -93.3(8) 3 3
O4 S1 O2 O3 -165.1(5) 3 3
O4 S1 O2 O3 -142.3(4) . 3
O1 S1 O2 O3 100.4(3) . 3
O2 S1 O3 O3 157.7(2) 3 3
O2 S1 O3 O3 21.6(2) . 3
O4 S1 O3 O3 66.8(6) 3 3
O4 S1 O3 O3 145.9(3) . 3
O1 S1 O3 O3 -98.39(15) . 3
O3 S1 O3 O2 -157.7(2) 3 3
O2 S1 O3 O2 -136.1(5) . 3
O4 S1 O3 O2 -90.8(7) 3 3
O4 S1 O3 O2 -11.8(4) . 3
O1 S1 O3 O2 103.9(2) . 3
O3 S1 O4 O2 14.4(5) . 3
O3 S1 O4 O2 63.4(7) 3 3
O2 S1 O4 O2 138.7(5) . 3
O4 S1 O4 O2 156.9(3) 3 3
O1 S1 O4 O2 -102.0(4) . 3
O3 S1 O4 O4 -142.5(3) . 3
O3 S1 O4 O4 -93.6(6) 3 3
O2 S1 O4 O4 -156.9(3) 3 3
O2 S1 O4 O4 -18.2(2) . 3
O1 S1 O4 O4 101.1(2) . 3
C1 N1 C2 C3 -57.4(4) . .
C2 N1 C2 C3 177.0(2) 3 .
C6 N2 C3 C4 -0.4(4) . .
C6 N2 C3 C2 -178.3(3) . .
N1 C2 C3 C4 106.0(5) . .
N1 C2 C3 N2 -76.7(4) . .
N2 C3 C4 C5 0.4(4) . .
C2 C3 C4 C5 178.0(4) . .
C3 C4 C5 C6 -0.2(4) . .
C4 C5 C6 N2 0.0(4) . .
C4 C5 C6 C7 179.1(3) . .
C3 N2 C6 C5 0.3(4) . .
C3 N2 C6 C7 -178.9(3) . .
C5 C6 C7 C12 -110.1(4) . .
N2 C6 C7 C12 68.9(4) . .
C5 C6 C7 C8 15.7(7) . .
N2 C6 C7 C8 -165.3(6) . .
C5 C6 C7 C10' 129.5(8) . .
N2 C6 C7 C10' -51.5(8) . .
C5 C6 C7 C10 129.8(8) . .
N2 C6 C7 C10 -51.2(8) . .
C5 C6 C7 C8' 0.1(8) . .
N2 C6 C7 C8' 179.1(7) . .
C6 C7 C8 C9 66.7(12) . .
C12 C7 C8 C9 -173.1(8) . .
C10' C7 C8 C9 -55.1(17) . .
C10 C7 C8 C9 -42.1(14) . .
C8' C7 C8 C9 -163(5) . .
C6 C7 C10 C11 -175.0(9) . .
C12 C7 C10 C11 67.5(12) . .
C8 C7 C10 C11 -66.0(13) . .
C10' C7 C10 C11 4(5) . .
C8' C7 C10 C11 -47.9(17) . .
C6 C7 C8' C9' 174.6(9) . .
C12 C7 C8' C9' -69.2(12) . .
C8 C7 C8' C9' 120(4) . .
C10' C7 C8' C9' 42.1(14) . .
C10 C7 C8' C9' 53.3(17) . .
C6 C7 C10' C11' -65.7(12) . .
C12 C7 C10' C11' 172.5(9) . .
C8 C7 C10' C11' 47.2(15) . .
C10 C7 C10' C11' -67(6) . .
C8' C7 C10' C11' 66.0(13) . .
C15 N3 C12 C13 0.4(4) . .
C15 N3 C12 C7 176.8(3) . .
C6 C7 C12 C13 100.3(4) . .
C8 C7 C12 C13 -16.6(9) . .
C10' C7 C12 C13 -133.6(8) . .
C10 C7 C12 C13 -146.2(8) . .
C8' C7 C12 C13 -19.8(7) . .
C6 C7 C12 N3 -75.3(4) . .
C8 C7 C12 N3 167.8(8) . .
C10' C7 C12 N3 50.8(8) . .
C10 C7 C12 N3 38.2(8) . .
C8' C7 C12 N3 164.7(6) . .
N3 C12 C13 C14 -0.4(4) . .
C7 C12 C13 C14 -176.5(3) . .
C12 C13 C14 C15 0.4(4) . .
C13 C14 C15 N3 -0.1(4) . .
C13 C14 C15 C16 178.4(4) . .
C12 N3 C15 C14 -0.2(4) . .
C12 N3 C15 C16 -178.9(3) . .
C14 C15 C16 N4 -97.8(4) . .
N3 C15 C16 N4 80.6(4) . .
C17 N4 C16 C15 57.1(4) . .
C16 N4 C16 C15 -177.8(2) 3 .
