#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:02:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180369 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/38/7203832.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_7203832
loop_
_publ_author_name
'Smith, Christopher B.'
'Raston, Colin L.'
'Sobolev, Alexandre N.'
_publ_section_title
;
 Poly(ethyleneglycol)(PEG): a versatile reaction medium in gaining
 access to 4′-(pyridyl)-terpyridines
;
_journal_issue                   9
_journal_name_full               'Green Chemistry'
_journal_page_first              650
_journal_paper_doi               10.1039/b507581p
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C18 H12 N2 S2'
_chemical_formula_sum            'C18 H12 N2 S2'
_chemical_formula_weight         320.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_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                 108.289(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.312(3)
_cell_length_b                   9.9902(15)
_cell_length_c                   15.927(2)
_cell_measurement_reflns_used    5223
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.92
_cell_measurement_theta_min      2.44
_cell_volume                     3068.7(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL, v. 5.1'
_computing_publication_material  'Bruker SHELXTL, v. 5.1'
_computing_structure_refinement  'Bruker SHELXTL, v. 5.1'
_computing_structure_solution    'Bruker SHELXTL, v. 5.1'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27936
_diffrn_reflns_theta_full        29.03
_diffrn_reflns_theta_max         29.03
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.9190
_exptl_absorpt_correction_T_min  0.8892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS - Bruker area detector absorption corrections'
_exptl_crystal_colour            colorles
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.219
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         14336
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0738
_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)+(0.1202P)²+2.1251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.1981
_reflns_number_gt                11766
_reflns_number_total             14336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507581p.txt
_cod_data_source_block           cs124
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7203832
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -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
N1A N -0.01642(18) 0.8176(3) -0.0172(2) 0.0343(7) Uani 1 1 d . . .
C1A C -0.0076(2) 0.7246(4) -0.0736(3) 0.0334(8) Uani 1 1 d . . .
C2A C 0.0566(2) 0.6653(4) -0.0646(3) 0.0329(8) Uani 1 1 d . . .
H2A H 0.0609 0.6002 -0.1061 0.039 Uiso 1 1 calc R . .
C3A C 0.1146(2) 0.7027(4) 0.0062(3) 0.0300(8) Uani 1 1 d . . .
C4A C 0.10517(19) 0.7994(4) 0.0645(2) 0.0279(7) Uani 1 1 d . . .
H4A H 0.1432 0.8283 0.1130 0.034 Uiso 1 1 calc R . .
C5A C 0.0390(2) 0.8537(4) 0.0507(2) 0.0270(7) Uani 1 1 d . . .
C6A C 0.0261(2) 0.9499(4) 0.1124(2) 0.0285(7) Uani 1 1 d . . .
C7A C 0.0713(2) 1.0098(4) 0.1859(3) 0.0338(8) Uani 1 1 d . . .
H7A H 0.1200 0.9956 0.2055 0.041 Uiso 1 1 calc R . .
C8A C 0.0362(3) 1.0951(5) 0.2285(3) 0.0429(10) Uani 1 1 d . . .
H8A H 0.0592 1.1460 0.2797 0.051 Uiso 1 1 calc R . .
C9A C -0.0327(3) 1.0973(5) 0.1897(3) 0.0509(12) Uani 1 1 d . . .
H9A H -0.0638 1.1477 0.2109 0.061 Uiso 1 1 calc R . .
S1A S -0.05778(6) 0.99855(13) 0.09764(9) 0.0463(3) Uani 1 1 d . . .
C10A C -0.0685(3) 0.6866(4) -0.1462(3) 0.0409(10) Uani 1 1 d . . .
C11A C -0.0732(2) 0.6039(4) -0.2237(2) 0.0324(9) Uani 1 1 d . . .
H11A H -0.0357 0.5595 -0.2356 0.039 Uiso 1 1 calc R . .
C12A C -0.1413(4) 0.6014(6) -0.2764(4) 0.0661(16) Uani 1 1 d . . .
H12A H -0.1548 0.5593 -0.3327 0.079 Uiso 1 1 calc R . .
C13A C -0.1880(3) 0.6615(6) -0.2444(4) 0.0649(17) Uani 1 1 d . . .
H13A H -0.2367 0.6614 -0.2729 0.078 Uiso 1 1 calc R . .
S2A S -0.14750(8) 0.73742(16) -0.14596(11) 0.0625(4) Uani 1 1 d . . .
N2A N 0.3141(2) 0.5203(4) 0.0484(4) 0.0541(12) Uani 1 1 d . . .
C14A C 0.1832(2) 0.6409(4) 0.0193(3) 0.0348(9) Uani 1 1 d . . .
C15A C 0.2445(2) 0.7079(5) 0.0644(4) 0.0451(11) Uani 1 1 d . . .
H15A H 0.2429 0.7964 0.0856 0.054 Uiso 1 1 calc R . .
C16A C 0.3077(3) 0.6439(5) 0.0780(4) 0.0546(13) Uani 1 1 d . . .
H16A H 0.3487 0.6903 0.1100 0.065 Uiso 1 1 calc R . .
C17A C 0.2544(2) 0.4567(5) 0.0037(3) 0.0429(10) Uani 1 1 d . . .
H17A H 0.2573 0.3697 -0.0189 0.051 Uiso 1 1 calc R . .
C18A C 0.1894(2) 0.5121(4) -0.0107(3) 0.0374(9) Uani 1 1 d . . .
H18A H 0.1491 0.4623 -0.0410 0.045 Uiso 1 1 calc R . .
N1B N 0.07456(16) 0.3152(3) 0.0578(2) 0.0274(6) Uani 1 1 d . A .
C1B C 0.01589(18) 0.3801(4) 0.0539(2) 0.0266(7) Uani 1 1 d . . .
C2B C -0.04757(18) 0.3543(4) -0.0096(2) 0.0261(7) Uani 1 1 d . . .
H2B H -0.0880 0.4023 -0.0099 0.031 Uiso 1 1 calc R . .
C3B C -0.05036(19) 0.2563(4) -0.0728(2) 0.0270(7) Uani 1 1 d . . .
C4B C 0.01131(19) 0.1898(4) -0.0696(2) 0.0275(7) Uani 1 1 d . A .
H4B H 0.0115 0.1238 -0.1125 0.033 Uiso 1 1 calc R . .
C5B C 0.07147(17) 0.2218(3) -0.0035(2) 0.0269(7) Uani 1 1 d D . .
C6B C 0.13515(19) 0.1552(4) -0.0064(3) 0.0286(10) Uiso 0.597(4) 1 d PD A 1
C7B C 0.1609(5) 0.0859(8) -0.0616(6) 0.056(3) Uiso 0.597(4) 1 d PD A 1
H7B H 0.1313 0.0691 -0.1200 0.067 Uiso 0.597(4) 1 calc PR A 1
C8B C 0.2242(4) 0.0407(7) -0.0391(5) 0.0445(15) Uiso 0.597(4) 1 d PD A 1
H8B H 0.2448 -0.0079 -0.0756 0.053 Uiso 0.597(4) 1 calc PR A 1
C9B C 0.2550(3) 0.0759(6) 0.0459(4) 0.0406(15) Uiso 0.597(4) 1 d PD A 1
H9B H 0.3016 0.0534 0.0777 0.049 Uiso 0.597(4) 1 calc PR A 1
S1B S 0.20220(11) 0.1654(2) 0.09187(15) 0.0371(5) Uiso 0.597(4) 1 d PD A 1
C6B' C 0.1424(3) 0.1678(4) 0.0111(4) 0.0286(10) Uiso 0.40 1 d PD A 2
C7B' C 0.2033(5) 0.1633(10) 0.0758(6) 0.056(3) Uiso 0.40 1 d PD A 2
H7B' H 0.2056 0.2057 0.1300 0.067 Uiso 0.403(4) 1 calc PR A 2
C8B' C 0.2592(4) 0.1065(10) 0.0711(6) 0.0445(15) Uiso 0.40 1 d PD A 2
H8B' H 0.3027 0.1008 0.1164 0.053 Uiso 0.403(4) 1 calc PR A 2
C9B' C 0.2430(3) 0.0575(9) -0.0114(5) 0.0406(15) Uiso 0.40 1 d PD A 2
H9B' H 0.2757 0.0120 -0.0325 0.049 Uiso 0.403(4) 1 calc PR A 2
S1B' S 0.15775(17) 0.0835(3) -0.0765(2) 0.0371(5) Uiso 0.40 1 d PD A 2
C10B C 0.02264(19) 0.4831(4) 0.1219(2) 0.0285(7) Uani 1 1 d . . .
C11B C -0.0245(2) 0.5782(4) 0.1282(3) 0.0328(8) Uani 1 1 d . . .
H11B H -0.0695 0.5880 0.0869 0.039 Uiso 1 1 calc R . .
C12B C 0.0024(2) 0.6602(4) 0.2043(3) 0.0393(9) Uani 1 1 d . . .
H12B H -0.0233 0.7310 0.2190 0.047 Uiso 1 1 calc R . .
C13B C 0.0665(2) 0.6291(4) 0.2530(3) 0.0394(9) Uani 1 1 d . . .
H13B H 0.0917 0.6743 0.3058 0.047 Uiso 1 1 calc R . .
S2B S 0.09863(6) 0.49665(11) 0.20857(7) 0.0363(2) Uani 1 1 d . . .
N2B N -0.2410(2) 0.1519(4) -0.2730(3) 0.0499(10) Uani 1 1 d . . .
C14B C -0.11686(19) 0.2196(4) -0.1412(2) 0.0303(8) Uani 1 1 d . . .
C15B C -0.1288(2) 0.0919(4) -0.1763(3) 0.0399(10) Uani 1 1 d . . .
H15B H -0.0946 0.0243 -0.1562 0.048 Uiso 1 1 calc R . .
C16B C -0.1907(2) 0.0632(5) -0.2405(3) 0.0454(11) Uani 1 1 d . . .
H16B H -0.1977 -0.0255 -0.2630 0.054 Uiso 1 1 calc R . .
C17B C -0.2288(3) 0.2745(5) -0.2403(3) 0.0521(12) Uani 1 1 d . . .
H17B H -0.2632 0.3407 -0.2640 0.063 Uiso 1 1 calc R . .
C18B C -0.1690(2) 0.3136(4) -0.1737(3) 0.0389(9) Uani 1 1 d . . .
H18B H -0.1641 0.4023 -0.1511 0.047 Uiso 1 1 calc R . .
N1C N 0.58042(16) 0.7015(3) 0.5529(2) 0.0314(7) Uani 1 1 d . . .
C1C C 0.5237(2) 0.6420(4) 0.5599(3) 0.0312(8) Uani 1 1 d . . .
C2C C 0.45665(19) 0.6703(4) 0.5037(2) 0.0290(7) Uani 1 1 d . . .
H2C H 0.4174 0.6258 0.5109 0.035 Uiso 1 1 calc R . .
C3C C 0.44904(19) 0.7651(4) 0.4372(3) 0.0301(8) Uani 1 1 d . . .
C4C C 0.50846(19) 0.8252(4) 0.4287(2) 0.0286(7) Uani 1 1 d . . .
H4C H 0.5053 0.8889 0.3833 0.034 Uiso 1 1 calc R . .
C5C C 0.57230(19) 0.7903(4) 0.4877(2) 0.0293(8) Uani 1 1 d . . .
C6C C 0.6367(2) 0.8447(4) 0.4787(3) 0.0335(8) Uani 1 1 d . . .
C7C C 0.6520(2) 0.9063(4) 0.4069(3) 0.0325(8) Uani 1 1 d . . .
H7C H 0.6181 0.9238 0.3515 0.039 Uiso 1 1 calc R . .
C8C C 0.7199(3) 0.9380(6) 0.4254(6) 0.0741(19) Uani 1 1 d . . .
H8C H 0.7382 0.9785 0.3834 0.089 Uiso 1 1 calc R . .
C9C C 0.7587(3) 0.9077(7) 0.5069(7) 0.091(3) Uani 1 1 d . . .
H9C H 0.8071 0.9245 0.5299 0.109 Uiso 1 1 calc R . .
S1C S 0.71112(7) 0.83507(16) 0.56542(10) 0.0619(4) Uani 1 1 d . . .
C10C C 0.5346(2) 0.5427(4) 0.6303(2) 0.0301(8) Uani 1 1 d . . .
C11C C 0.4883(3) 0.4582(5) 0.6492(3) 0.0436(10) Uani 1 1 d . . .
H11C H 0.4401 0.4571 0.6175 0.052 Uiso 1 1 calc R . .
C12C C 0.5203(3) 0.3718(5) 0.7218(3) 0.0491(12) Uani 1 1 d . . .
H12C H 0.4957 0.3059 0.7430 0.059 Uiso 1 1 calc R . .
C13C C 0.5867(3) 0.3924(5) 0.7562(3) 0.0553(13) Uani 1 1 d . . .
H13C H 0.6154 0.3449 0.8059 0.066 Uiso 1 1 calc R . .
S2C S 0.61655(7) 0.51568(13) 0.70137(9) 0.0540(4) Uani 1 1 d . . .
N2C N 0.24902(19) 0.8675(4) 0.2577(3) 0.0456(9) Uani 1 1 d . . .
C14C C 0.37970(19) 0.8014(4) 0.3768(3) 0.0306(8) Uani 1 1 d . . .
C15C C 0.3650(2) 0.9296(4) 0.3436(3) 0.0387(9) Uani 1 1 d . . .
H15C H 0.3991 0.9980 0.3604 0.046 Uiso 1 1 calc R . .
C16C C 0.2999(3) 0.9567(5) 0.2855(3) 0.0465(11) Uani 1 1 d . . .
H16C H 0.2907 1.0456 0.2638 0.056 Uiso 1 1 calc R . .
C17C C 0.2638(2) 0.7445(5) 0.2909(3) 0.0451(11) Uani 1 1 d . . .
H17C H 0.2285 0.6784 0.2727 0.054 Uiso 1 1 calc R . .
C18C C 0.3266(2) 0.7066(5) 0.3496(3) 0.0372(9) Uani 1 1 d . . .
H18C H 0.3338 0.6174 0.3713 0.045 Uiso 1 1 calc R . .
N1D N 0.47010(19) 0.1865(4) 0.4971(2) 0.0363(8) Uani 1 1 d . B .
C1D C 0.5293(2) 0.1474(4) 0.5552(3) 0.0329(8) Uani 1 1 d . . .
C2D C 0.5939(2) 0.1959(4) 0.5567(3) 0.0326(8) Uani 1 1 d . . .
H2D H 0.6351 0.1658 0.6000 0.039 Uiso 1 1 calc R . .
C3D C 0.5967(2) 0.2902(4) 0.4927(3) 0.0335(8) Uani 1 1 d . . .
C4D C 0.5346(2) 0.3317(4) 0.4316(3) 0.0329(8) Uani 1 1 d . B .
H4D H 0.5347 0.3960 0.3878 0.039 Uiso 1 1 calc R . .
C5D C 0.4727(2) 0.2785(4) 0.4353(3) 0.0372(9) Uani 1 1 d D . .
C6D C 0.4071(2) 0.3156(5) 0.3687(4) 0.0372(10) Uiso 0.440(4) 1 d PD B 1
C7D C 0.3837(5) 0.3762(9) 0.2896(6) 0.050(3) Uiso 0.440(4) 1 d PD B 1
H7D H 0.4169 0.4088 0.2640 0.060 Uiso 0.440(4) 1 calc PR B 1
C8D C 0.3185(4) 0.3932(10) 0.2459(6) 0.0512(19) Uiso 0.440(4) 1 d PD B 1
H8D H 0.2998 0.4338 0.1895 0.061 Uiso 0.440(4) 1 calc PR B 1
C9D C 0.2825(3) 0.3417(9) 0.2965(5) 0.0431(17) Uiso 0.440(4) 1 d PD B 1
H9D H 0.2333 0.3447 0.2800 0.052 Uiso 0.440(4) 1 calc PR B 1
S1D S 0.33373(17) 0.2695(3) 0.3941(2) 0.0447(5) Uiso 0.440(4) 1 d PD B 1
C6D' C 0.4026(3) 0.3120(4) 0.3751(3) 0.0372(10) Uiso 0.56 1 d PD B 2
C7D' C 0.3386(4) 0.2838(8) 0.3761(5) 0.050(3) Uiso 0.56 1 d PD B 2
H7D' H 0.3344 0.2299 0.4233 0.060 Uiso 0.560(4) 1 calc PR B 2
C8D' C 0.2814(4) 0.3240(9) 0.3178(5) 0.0512(19) Uiso 0.56 1 d PD B 2
H8D' H 0.2354 0.3081 0.3180 0.061 Uiso 0.560(4) 1 calc PR B 2
C9D' C 0.3012(3) 0.3928(7) 0.2574(4) 0.0431(17) Uiso 0.56 1 d PD B 2
H9D' H 0.2689 0.4317 0.2066 0.052 Uiso 0.560(4) 1 calc PR B 2
S1D' S 0.39000(12) 0.4052(2) 0.27898(16) 0.0447(5) Uiso 0.56 1 d PD B 2
N2D N 0.7953(2) 0.4504(4) 0.5014(3) 0.0493(10) Uani 1 1 d . . .
C10D C 0.5235(2) 0.0496(4) 0.6203(3) 0.0352(9) Uani 1 1 d . . .
C11D C 0.5735(3) -0.0238(5) 0.6803(3) 0.0437(10) Uani 1 1 d . . .
H11D H 0.6216 -0.0173 0.6873 0.052 Uiso 1 1 calc R . .
C12D C 0.5453(3) -0.1109(5) 0.7311(3) 0.0505(12) Uani 1 1 d . . .
H12D H 0.5728 -0.1698 0.7750 0.061 Uiso 1 1 calc R . .
C13D C 0.4774(3) -0.1018(5) 0.7114(4) 0.0585(15) Uani 1 1 d . . .
H13D H 0.4508 -0.1520 0.7398 0.070 Uiso 1 1 calc R . .
S2D S 0.44270(7) 0.01187(15) 0.62774(11) 0.0586(4) Uani 1 1 d . . .
C14D C 0.6647(2) 0.3457(4) 0.4936(3) 0.0334(8) Uani 1 1 d . . .
C15D C 0.6727(2) 0.4757(4) 0.4693(3) 0.0397(9) Uani 1 1 d . . .
H15D H 0.6334 0.5326 0.4496 0.048 Uiso 1 1 calc R . .
C16D C 0.7378(3) 0.5240(5) 0.4733(4) 0.0470(11) Uani 1 1 d . . .
H16D H 0.7415 0.6135 0.4551 0.056 Uiso 1 1 calc R . .
C17D C 0.7874(3) 0.3254(5) 0.5242(4) 0.0514(12) Uani 1 1 d . . .
H17D H 0.8276 0.2708 0.5432 0.062 Uiso 1 1 calc R . .
C18D C 0.7243(2) 0.2682(5) 0.5225(3) 0.0428(10) Uani 1 1 d . . .
H18D H 0.7222 0.1781 0.5407 0.051 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 0.0033 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'
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
_geom_angle_publ_flag
C5A N1A C1A 118.0(3) . . ?
N1A C1A C2A 122.7(4) . . ?
N1A C1A C10A 116.9(4) . . ?
C2A C1A C10A 120.4(4) . . ?
C1A C2A C3A 119.4(4) . . ?
C1A C2A H2A 120.3 . . ?
C3A C2A H2A 120.3 . . ?
C4A C3A C2A 117.6(4) . . ?
C4A C3A C14A 121.1(4) . . ?
C2A C3A C14A 121.3(4) . . ?
C3A C4A C5A 119.3(3) . . ?
C3A C4A H4A 120.4 . . ?
C5A C4A H4A 120.4 . . ?
N1A C5A C4A 122.9(3) . . ?
N1A C5A C6A 116.0(3) . . ?
C4A C5A C6A 121.1(3) . . ?
C7A C6A C5A 130.4(4) . . ?
C7A C6A S1A 111.2(3) . . ?
C5A C6A S1A 118.4(3) . . ?
C6A C7A C8A 111.6(4) . . ?
C6A C7A H7A 124.2 . . ?
C8A C7A H7A 124.2 . . ?
C9A C8A C7A 113.6(4) . . ?
C9A C8A H8A 123.2 . . ?
C7A C8A H8A 123.2 . . ?
C8A C9A S1A 111.9(3) . . ?
C8A C9A H9A 124.0 . . ?
S1A C9A H9A 124.0 . . ?
C9A S1A C6A 91.7(2) . . ?
C1A C10A C11A 129.1(4) . . ?
C1A C10A S2A 119.6(4) . . ?
C11A C10A S2A 111.2(3) . . ?
C12A C11A C10A 108.2(5) . . ?
C12A C11A H11A 125.9 . . ?
C10A C11A H11A 125.9 . . ?
C13A C12A C11A 117.0(5) . . ?
C13A C12A H12A 121.5 . . ?
C11A C12A H12A 121.5 . . ?
C12A C13A S2A 110.6(4) . . ?
C12A C13A H13A 124.7 . . ?
S2A C13A H13A 124.7 . . ?
C10A S2A C13A 92.8(3) . . ?
C16A N2A C17A 116.5(4) . . ?
C18A C14A C15A 117.2(4) . . ?
C18A C14A C3A 121.4(4) . . ?
C15A C14A C3A 121.4(4) . . ?
C16A C15A C14A 119.3(4) . . ?
C16A C15A H15A 120.3 . . ?
C14A C15A H15A 120.3 . . ?
N2A C16A C15A 123.7(5) . . ?
N2A C16A H16A 118.1 . . ?
C15A C16A H16A 118.1 . . ?
N2A C17A C18A 123.4(4) . . ?
N2A C17A H17A 118.3 . . ?
C18A C17A H17A 118.3 . . ?
C17A C18A C14A 119.9(4) . . ?
C17A C18A H18A 120.1 . . ?
C14A C18A H18A 120.1 . . ?
C5B N1B C1B 117.8(3) . . ?
N1B C1B C2B 123.5(3) . . ?
N1B C1B C10B 115.4(3) . . ?
C2B C1B C10B 121.1(3) . . ?
C1B C2B C3B 118.3(3) . . ?
C1B C2B H2B 120.8 . . ?
C3B C2B H2B 120.8 . . ?
C2B C3B C4B 118.2(3) . . ?
C2B C3B C14B 121.5(3) . . ?
C4B C3B C14B 120.2(3) . . ?
C5B C4B C3B 119.0(3) . . ?
C5B C4B H4B 120.5 . . ?
C3B C4B H4B 120.5 . . ?
N1B C5B C4B 123.2(3) . . ?
N1B C5B C6B 119.9(3) . . ?
C4B C5B C6B 116.8(4) . . ?
N1B C5B C6B' 108.6(4) . . ?
C4B C5B C6B' 128.2(4) . . ?
C6B C5B C6B' 11.5(4) . . ?
C7B C6B C5B 141.2(6) . . ?
C7B C6B S1B 105.4(4) . . ?
C5B C6B S1B 113.4(4) . . ?
C8B C7B C6B 123.4(7) . . ?
C8B C7B H7B 118.3 . . ?
C6B C7B H7B 118.3 . . ?
C7B C8B C9B 107.0(7) . . ?
C7B C8B H8B 126.5 . . ?
C9B C8B H8B 126.5 . . ?
C8B C9B S1B 114.0(5) . . ?
C8B C9B H9B 123.0 . . ?
S1B C9B H9B 123.0 . . ?
C9B S1B C6B 90.2(3) . . ?
C7B' C6B' C5B 138.4(7) . . ?
C7B' C6B' S1B' 104.2(4) . . ?
C5B C6B' S1B' 117.4(5) . . ?
C8B' C7B' C6B' 125.9(8) . . ?
C8B' C7B' H7B' 117.0 . . ?
C6B' C7B' H7B' 117.0 . . ?
C7B' C8B' C9B' 105.4(7) . . ?
C7B' C8B' H8B' 127.3 . . ?
C9B' C8B' H8B' 127.3 . . ?
C8B' C9B' S1B' 115.0(5) . . ?
C8B' C9B' H9B' 122.5 . . ?
S1B' C9B' H9B' 122.5 . . ?
C9B' S1B' C6B' 89.4(3) . . ?
C11B C10B C1B 129.2(4) . . ?
C11B C10B S2B 110.8(3) . . ?
C1B C10B S2B 119.9(3) . . ?
C10B C11B C12B 111.8(4) . . ?
C10B C11B H11B 124.1 . . ?
C12B C11B H11B 124.1 . . ?
C13B C12B C11B 114.0(4) . . ?
C13B C12B H12B 123.0 . . ?
C11B C12B H12B 123.0 . . ?
C12B C13B S2B 111.7(3) . . ?
C12B C13B H13B 124.2 . . ?
S2B C13B H13B 124.2 . . ?
C13B S2B C10B 91.7(2) . . ?
C17B N2B C16B 116.0(4) . . ?
C15B C14B C18B 117.2(4) . . ?
C15B C14B C3B 121.7(4) . . ?
C18B C14B C3B 121.1(4) . . ?
C16B C15B C14B 119.7(4) . . ?
C16B C15B H15B 120.2 . . ?
C14B C15B H15B 120.2 . . ?
N2B C16B C15B 124.1(4) . . ?
N2B C16B H16B 118.0 . . ?
C15B C16B H16B 118.0 . . ?
N2B C17B C18B 124.7(4) . . ?
N2B C17B H17B 117.6 . . ?
C18B C17B H17B 117.6 . . ?
C14B C18B C17B 118.3(4) . . ?
C14B C18B H18B 120.8 . . ?
C17B C18B H18B 120.8 . . ?
C1C N1C C5C 117.5(3) . . ?
N1C C1C C2C 123.3(4) . . ?
N1C C1C C10C 116.1(3) . . ?
C2C C1C C10C 120.6(4) . . ?
C3C C2C C1C 118.4(3) . . ?
C3C C2C H2C 120.8 . . ?
C1C C2C H2C 120.8 . . ?
C4C C3C C2C 118.3(3) . . ?
C4C C3C C14C 120.6(3) . . ?
C2C C3C C14C 121.1(3) . . ?
C5C C4C C3C 118.8(3) . . ?
C5C C4C H4C 120.6 . . ?
C3C C4C H4C 120.6 . . ?
N1C C5C C4C 123.7(3) . . ?
N1C C5C C6C 115.2(3) . . ?
C4C C5C C6C 121.0(4) . . ?
C7C C6C C5C 132.0(4) . . ?
C7C C6C S1C 108.5(3) . . ?
C5C C6C S1C 119.5(3) . . ?
C8C C7C C6C 113.1(5) . . ?
C8C C7C H7C 123.4 . . ?
C6C C7C H7C 123.4 . . ?
C9C C8C C7C 114.2(6) . . ?
C9C C8C H8C 122.9 . . ?
C7C C8C H8C 122.9 . . ?
C8C C9C S1C 111.6(4) . . ?
C8C C9C H9C 124.2 . . ?
S1C C9C H9C 124.2 . . ?
C6C S1C C9C 92.5(3) . . ?
C11C C10C C1C 129.8(4) . . ?
C11C C10C S2C 110.5(3) . . ?
C1C C10C S2C 119.7(3) . . ?
C10C C11C C12C 112.5(4) . . ?
C10C C11C H11C 123.7 . . ?
C12C C11C H11C 123.7 . . ?
C13C C12C C11C 113.1(5) . . ?
C13C C12C H12C 123.4 . . ?
C11C C12C H12C 123.4 . . ?
C12C C13C S2C 112.5(4) . . ?
C12C C13C H13C 123.8 . . ?
S2C C13C H13C 123.8 . . ?
C10C S2C C13C 91.3(2) . . ?
C16C N2C C17C 115.5(4) . . ?
C15C C14C C18C 117.1(4) . . ?
C15C C14C C3C 121.5(4) . . ?
C18C C14C C3C 121.3(4) . . ?
C14C C15C C16C 119.0(4) . . ?
C14C C15C H15C 120.5 . . ?
C16C C15C H15C 120.5 . . ?
N2C C16C C15C 124.9(4) . . ?
N2C C16C H16C 117.6 . . ?
C15C C16C H16C 117.6 . . ?
N2C C17C C18C 124.5(4) . . ?
N2C C17C H17C 117.7 . . ?
C18C C17C H17C 117.7 . . ?
C17C C18C C14C 119.0(4) . . ?
C17C C18C H18C 120.5 . . ?
C14C C18C H18C 120.5 . . ?
C1D N1D C5D 118.1(4) . . ?
N1D C1D C2D 123.6(4) . . ?
N1D C1D C10D 115.9(4) . . ?
C2D C1D C10D 120.5(4) . . ?
C1D C2D C3D 118.3(4) . . ?
C1D C2D H2D 120.9 . . ?
C3D C2D H2D 120.9 . . ?
C4D C3D C2D 118.2(4) . . ?
C4D C3D C14D 122.2(4) . . ?
C2D C3D C14D 119.6(4) . . ?
C5D C4D C3D 119.5(4) . . ?
C5D C4D H4D 120.2 . . ?
C3D C4D H4D 120.2 . . ?
N1D C5D C4D 122.2(3) . . ?
N1D C5D C6D 117.4(4) . . ?
C4D C5D C6D 120.2(4) . . ?
N1D C5D C6D' 111.9(4) . . ?
C4D C5D C6D' 125.9(4) . . ?
C6D C5D C6D' 6.2(5) . . ?
C7D C6D C5D 140.0(7) . . ?
C7D C6D S1D 105.2(4) . . ?
C5D C6D S1D 114.8(5) . . ?
C8D C7D C6D 124.3(8) . . ?
C8D C7D H7D 117.9 . . ?
C6D C7D H7D 117.9 . . ?
C7D C8D C9D 106.4(7) . . ?
C7D C8D H8D 126.8 . . ?
C9D C8D H8D 126.8 . . ?
C8D C9D S1D 114.1(5) . . ?
C8D C9D H9D 122.9 . . ?
S1D C9D H9D 122.9 . . ?
C6D S1D C9D 89.9(3) . . ?
C7D' C6D' C5D 133.2(6) . . ?
C7D' C6D' S1D' 104.4(4) . . ?
C5D C6D' S1D' 122.4(5) . . ?
C8D' C7D' C6D' 125.4(8) . . ?
C8D' C7D' H7D' 117.3 . . ?
C6D' C7D' H7D' 117.3 . . ?
C7D' C8D' C9D' 105.6(7) . . ?
C7D' C8D' H8D' 127.2 . . ?
C9D' C8D' H8D' 127.2 . . ?
C8D' C9D' S1D' 114.9(5) . . ?
C8D' C9D' H9D' 122.5 . . ?
S1D' C9D' H9D' 122.5 . . ?
C9D' S1D' C6D' 89.6(3) . . ?
C17D N2D C16D 116.3(4) . . ?
C11D C10D C1D 130.4(4) . . ?
C11D C10D S2D 110.4(3) . . ?
C1D C10D S2D 119.2(3) . . ?
C10D C11D C12D 112.4(5) . . ?
C10D C11D H11D 123.8 . . ?
C12D C11D H11D 123.8 . . ?
C13D C12D C11D 113.5(5) . . ?
C13D C12D H12D 123.2 . . ?
C11D C12D H12D 123.2 . . ?
C12D C13D S2D 111.9(4) . . ?
C12D C13D H13D 124.0 . . ?
S2D C13D H13D 124.0 . . ?
C13D S2D C10D 91.7(3) . . ?
C15D C14D C18D 116.8(4) . . ?
C15D C14D C3D 122.7(4) . . ?
C18D C14D C3D 120.5(4) . . ?
C14D C15D C16D 120.5(4) . . ?
C14D C15D H15D 119.7 . . ?
C16D C15D H15D 119.7 . . ?
N2D C16D C15D 123.0(4) . . ?
N2D C16D H16D 118.5 . . ?
C15D C16D H16D 118.5 . . ?
N2D C17D C18D 124.8(5) . . ?
N2D C17D H17D 117.6 . . ?
C18D C17D H17D 117.6 . . ?
C14D C18D C17D 118.5(4) . . ?
C14D C18D H18D 120.7 . . ?
C17D C18D H18D 120.7 . . ?
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
N1A C5A 1.342(5) . ?
N1A C1A 1.344(5) . ?
C1A C2A 1.397(6) . ?
C1A C10A 1.454(6) . ?
C2A C3A 1.402(6) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.394(5) . ?
C3A C14A 1.477(5) . ?
C4A C5A 1.402(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.455(5) . ?
C6A C7A 1.377(6) . ?
C6A S1A 1.716(4) . ?
C7A C8A 1.414(6) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.341(7) . ?
C8A H8A 0.9500 . ?
C9A S1A 1.707(5) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.464(6) . ?
C10A S2A 1.683(5) . ?
C11A C12A 1.373(8) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.350(10) . ?
C12A H12A 0.9500 . ?
C13A S2A 1.703(6) . ?
C13A H13A 0.9500 . ?
N2A C16A 1.342(6) . ?
N2A C17A 1.356(6) . ?
C14A C18A 1.392(6) . ?
C14A C15A 1.398(6) . ?
C15A C16A 1.390(6) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.382(6) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
N1B C5B 1.338(5) . ?
N1B C1B 1.341(5) . ?
C1B C2B 1.390(5) . ?
C1B C10B 1.468(5) . ?
C2B C3B 1.393(5) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.405(5) . ?
C3B C14B 1.491(5) . ?
C4B C5B 1.377(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.468(5) . ?
C5B C6B' 1.486(5) . ?
C6B C7B 1.347(9) . ?
C6B S1B 1.725(5) . ?
C7B C8B 1.303(10) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.347(8) . ?
C8B H8B 0.9500 . ?
C9B S1B 1.725(5) . ?
C9B H9B 0.9500 . ?
C6B' C7B' 1.341(9) . ?
C6B' S1B' 1.739(5) . ?
C7B' C8B' 1.292(10) . ?
C7B' H7B' 0.9500 . ?
C8B' C9B' 1.343(9) . ?
C8B' H8B' 0.9500 . ?
C9B' S1B' 1.736(5) . ?
C9B' H9B' 0.9500 . ?
C10B C11B 1.375(5) . ?
C10B S2B 1.723(4) . ?
C11B C12B 1.422(6) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.327(7) . ?
C12B H12B 0.9500 . ?
C13B S2B 1.722(5) . ?
C13B H13B 0.9500 . ?
N2B C17B 1.323(7) . ?
N2B C16B 1.329(6) . ?
C14B C15B 1.383(6) . ?
C14B C18B 1.388(5) . ?
C15B C16B 1.378(6) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C17B C18B 1.394(6) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
N1C C1C 1.332(5) . ?
N1C C5C 1.337(5) . ?
C1C C2C 1.404(5) . ?
C1C C10C 1.461(5) . ?
C2C C3C 1.394(5) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.392(5) . ?
C3C C14C 1.480(5) . ?
C4C C5C 1.386(5) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.465(5) . ?
C6C C7C 1.416(6) . ?
C6C S1C 1.700(4) . ?
C7C C8C 1.355(7) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.326(12) . ?
C8C H8C 0.9500 . ?
C9C S1C 1.702(8) . ?
C9C H9C 0.9500 . ?
C10C C11C 1.366(6) . ?
C10C S2C 1.715(4) . ?
C11C C12C 1.426(6) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.303(8) . ?
C12C H12C 0.9500 . ?
C13C S2C 1.726(6) . ?
C13C H13C 0.9500 . ?
N2C C16C 1.330(6) . ?
N2C C17C 1.334(6) . ?
C14C C15C 1.382(6) . ?
C14C C18C 1.398(5) . ?
C15C C16C 1.383(6) . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
C17C C18C 1.378(6) . ?
C17C H17C 0.9500 . ?
C18C H18C 0.9500 . ?
N1D C1D 1.325(5) . ?
N1D C5D 1.359(5) . ?
C1D C2D 1.392(6) . ?
C1D C10D 1.457(6) . ?
C2D C3D 1.402(6) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.393(6) . ?
C3D C14D 1.484(6) . ?
C4D C5D 1.382(6) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.467(5) . ?
C5D C6D' 1.485(5) . ?
C6D C7D 1.343(9) . ?
C6D S1D 1.724(5) . ?
C7D C8D 1.300(10) . ?
C7D H7D 0.9500 . ?
C8D C9D 1.348(9) . ?
C8D H8D 0.9500 . ?
C9D S1D 1.733(5) . ?
C9D H9D 0.9500 . ?
C6D' C7D' 1.336(9) . ?
C6D' S1D' 1.741(5) . ?
C7D' C8D' 1.301(10) . ?
C7D' H7D' 0.9500 . ?
C8D' C9D' 1.342(9) . ?
C8D' H8D' 0.9500 . ?
C9D' S1D' 1.731(5) . ?
C9D' H9D' 0.9500 . ?
N2D C17D 1.325(7) . ?
N2D C16D 1.332(7) . ?
C10D C11D 1.369(7) . ?
C10D S2D 1.724(4) . ?
C11D C12D 1.425(7) . ?
C11D H11D 0.9500 . ?
C12D C13D 1.318(9) . ?
C12D H12D 0.9500 . ?
C13D S2D 1.724(6) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.379(6) . ?
C14D C18D 1.388(6) . ?
C15D C16D 1.391(7) . ?
C15D H15D 0.9500 . ?
C16D H16D 0.9500 . ?
C17D C18D 1.394(6) . ?
C17D H17D 0.9500 . ?
C18D H18D 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
_geom_torsion_publ_flag
C5A N1A C1A C2A -0.4(6) . . . . ?
C5A N1A C1A C10A 179.5(3) . . . . ?
N1A C1A C2A C3A 0.4(6) . . . . ?
C10A C1A C2A C3A -179.5(4) . . . . ?
C1A C2A C3A C4A -0.5(6) . . . . ?
C1A C2A C3A C14A 178.9(4) . . . . ?
C2A C3A C4A C5A 0.6(5) . . . . ?
C14A C3A C4A C5A -178.8(3) . . . . ?
C1A N1A C5A C4A 0.5(6) . . . . ?
C1A N1A C5A C6A -177.1(4) . . . . ?
C3A C4A C5A N1A -0.7(6) . . . . ?
C3A C4A C5A C6A 176.9(3) . . . . ?
N1A C5A C6A C7A -177.5(4) . . . . ?
C4A C5A C6A C7A 4.7(6) . . . . ?
N1A C5A C6A S1A 4.5(5) . . . . ?
C4A C5A C6A S1A -173.3(3) . . . . ?
C5A C6A C7A C8A -178.4(4) . . . . ?
S1A C6A C7A C8A -0.3(5) . . . . ?
C6A C7A C8A C9A 1.2(6) . . . . ?
C7A C8A C9A S1A -1.6(6) . . . . ?
C8A C9A S1A C6A 1.2(4) . . . . ?
C7A C6A S1A C9A -0.5(3) . . . . ?
C5A C6A S1A C9A 177.9(3) . . . . ?
N1A C1A C10A C11A 170.5(4) . . . . ?
C2A C1A C10A C11A -9.6(6) . . . . ?
N1A C1A C10A S2A -10.9(5) . . . . ?
C2A C1A C10A S2A 169.0(3) . . . . ?
C1A C10A C11A C12A -176.9(4) . . . . ?
S2A C10A C11A C12A 4.4(5) . . . . ?
C10A C11A C12A C13A -5.5(6) . . . . ?
C11A C12A C13A S2A 4.2(6) . . . . ?
C1A C10A S2A C13A 179.2(4) . . . . ?
C11A C10A S2A C13A -1.9(3) . . . . ?
C12A C13A S2A C10A -1.1(4) . . . . ?
C4A C3A C14A C18A 152.2(4) . . . . ?
C2A C3A C14A C18A -27.2(6) . . . . ?
C4A C3A C14A C15A -26.0(6) . . . . ?
C2A C3A C14A C15A 154.6(4) . . . . ?
C18A C14A C15A C16A -0.6(7) . . . . ?
C3A C14A C15A C16A 177.6(5) . . . . ?
C17A N2A C16A C15A -0.6(8) . . . . ?
C14A C15A C16A N2A 1.4(9) . . . . ?
C16A N2A C17A C18A -1.1(8) . . . . ?
N2A C17A C18A C14A 1.8(7) . . . . ?
C15A C14A C18A C17A -0.9(6) . . . . ?
C3A C14A C18A C17A -179.1(4) . . . . ?
C5B N1B C1B C2B 0.7(5) . . . . ?
C5B N1B C1B C10B -179.0(3) . . . . ?
N1B C1B C2B C3B -0.3(6) . . . . ?
C10B C1B C2B C3B 179.4(3) . . . . ?
C1B C2B C3B C4B -0.7(5) . . . . ?
C1B C2B C3B C14B 177.9(3) . . . . ?
C2B C3B C4B C5B 1.3(5) . . . . ?
C14B C3B C4B C5B -177.3(3) . . . . ?
C1B N1B C5B C4B 0.0(5) . . . . ?
C1B N1B C5B C6B 175.3(3) . . . . ?
C1B N1B C5B C6B' 177.6(3) . . . . ?
C3B C4B C5B N1B -1.0(5) . . . . ?
C3B C4B C5B C6B -176.5(3) . . . . ?
C3B C4B C5B C6B' -178.1(3) . . . . ?
N1B C5B C6B C7B -159.1(4) . . . . ?
C4B C5B C6B C7B 16.5(4) . . . . ?
C6B' C5B C6B C7B -169.8(11) . . . . ?
N1B C5B C6B S1B 20.6(3) . . . . ?
C4B C5B C6B S1B -163.8(3) . . . . ?
C6B' C5B C6B S1B 9.9(10) . . . . ?
C5B C6B C7B C8B 179.5(4) . . . . ?
S1B C6B C7B C8B -0.3(5) . . . . ?
C6B C7B C8B C9B 0.6(6) . . . . ?
C7B C8B C9B S1B -0.6(6) . . . . ?
C8B C9B S1B C6B 0.4(5) . . . . ?
C7B C6B S1B C9B -0.1(3) . . . . ?
C5B C6B S1B C9B -179.9(2) . . . . ?
N1B C5B C6B' C7B' 18.5(4) . . . . ?
C4B C5B C6B' C7B' -164.1(5) . . . . ?
C6B C5B C6B' C7B' -171.3(10) . . . . ?
N1B C5B C6B' S1B' -161.3(3) . . . . ?
C4B C5B C6B' S1B' 16.1(4) . . . . ?
C6B C5B C6B' S1B' 8.9(10) . . . . ?
C5B C6B' C7B' C8B' 179.5(4) . . . . ?
S1B' C6B' C7B' C8B' -0.7(5) . . . . ?
C6B' C7B' C8B' C9B' 1.3(7) . . . . ?
C7B' C8B' C9B' S1B' -1.3(7) . . . . ?
C8B' C9B' S1B' C6B' 0.9(6) . . . . ?
C7B' C6B' S1B' C9B' -0.2(3) . . . . ?
C5B C6B' S1B' C9B' 179.7(2) . . . . ?
N1B C1B C10B C11B 169.8(4) . . . . ?
C2B C1B C10B C11B -9.9(6) . . . . ?
N1B C1B C10B S2B -9.5(5) . . . . ?
C2B C1B C10B S2B 170.8(3) . . . . ?
C1B C10B C11B C12B -179.6(4) . . . . ?
S2B C10B C11B C12B -0.3(4) . . . . ?
C10B C11B C12B C13B 0.1(5) . . . . ?
C11B C12B C13B S2B 0.1(5) . . . . ?
C12B C13B S2B C10B -0.2(4) . . . . ?
C11B C10B S2B C13B 0.3(3) . . . . ?
C1B C10B S2B C13B 179.7(3) . . . . ?
C2B C3B C14B C15B -149.9(4) . . . . ?
C4B C3B C14B C15B 28.7(6) . . . . ?
C2B C3B C14B C18B 31.5(6) . . . . ?
C4B C3B C14B C18B -150.0(4) . . . . ?
C18B C14B C15B C16B -0.2(7) . . . . ?
C3B C14B C15B C16B -178.9(4) . . . . ?
C17B N2B C16B C15B 0.5(8) . . . . ?
C14B C15B C16B N2B 0.7(8) . . . . ?
C16B N2B C17B C18B -2.3(8) . . . . ?
C15B C14B C18B C17B -1.4(7) . . . . ?
C3B C14B C18B C17B 177.3(4) . . . . ?
N2B C17B C18B C14B 2.8(8) . . . . ?
C5C N1C C1C C2C -1.4(6) . . . . ?
C5C N1C C1C C10C 178.3(3) . . . . ?
N1C C1C C2C C3C 0.1(6) . . . . ?
C10C C1C C2C C3C -179.5(4) . . . . ?
C1C C2C C3C C4C 1.2(6) . . . . ?
C1C C2C C3C C14C -178.8(4) . . . . ?
C2C C3C C4C C5C -1.3(6) . . . . ?
C14C C3C C4C C5C 178.7(4) . . . . ?
C1C N1C C5C C4C 1.3(6) . . . . ?
C1C N1C C5C C6C -175.3(3) . . . . ?
C3C C4C C5C N1C 0.0(6) . . . . ?
C3C C4C C5C C6C 176.5(4) . . . . ?
N1C C5C C6C C7C 158.7(4) . . . . ?
C4C C5C C6C C7C -18.0(7) . . . . ?
N1C C5C C6C S1C -19.8(5) . . . . ?
C4C C5C C6C S1C 163.5(3) . . . . ?
C5C C6C C7C C8C -177.5(5) . . . . ?
S1C C6C C7C C8C 1.2(5) . . . . ?
C6C C7C C8C C9C -1.1(8) . . . . ?
C7C C8C C9C S1C 0.6(8) . . . . ?
C7C C6C S1C C9C -0.7(4) . . . . ?
C5C C6C S1C C9C 178.2(4) . . . . ?
C8C C9C S1C C6C 0.1(6) . . . . ?
N1C C1C C10C C11C -173.9(4) . . . . ?
C2C C1C C10C C11C 5.8(7) . . . . ?
N1C C1C C10C S2C 3.4(5) . . . . ?
C2C C1C C10C S2C -176.9(3) . . . . ?
C1C C10C C11C C12C 177.5(4) . . . . ?
S2C C10C C11C C12C 0.0(5) . . . . ?
C10C C11C C12C C13C 1.1(7) . . . . ?
C11C C12C C13C S2C -1.6(6) . . . . ?
C11C C10C S2C C13C -0.7(4) . . . . ?
C1C C10C S2C C13C -178.5(4) . . . . ?
C12C C13C S2C C10C 1.4(4) . . . . ?
C4C C3C C14C C15C -33.3(6) . . . . ?
C2C C3C C14C C15C 146.7(4) . . . . ?
C4C C3C C14C C18C 145.4(4) . . . . ?
C2C C3C C14C C18C -34.5(6) . . . . ?
C18C C14C C15C C16C -0.6(7) . . . . ?
C3C C14C C15C C16C 178.2(4) . . . . ?
C17C N2C C16C C15C 1.0(8) . . . . ?
C14C C15C C16C N2C -0.5(8) . . . . ?
C16C N2C C17C C18C -0.4(7) . . . . ?
N2C C17C C18C C14C -0.6(7) . . . . ?
C15C C14C C18C C17C 1.1(6) . . . . ?
C3C C14C C18C C17C -177.7(4) . . . . ?
C5D N1D C1D C2D 0.4(6) . . . . ?
C5D N1D C1D C10D 179.6(3) . . . . ?
N1D C1D C2D C3D -0.7(6) . . . . ?
C10D C1D C2D C3D -179.8(4) . . . . ?
C1D C2D C3D C4D 0.7(6) . . . . ?
C1D C2D C3D C14D 178.9(4) . . . . ?
C2D C3D C4D C5D -0.5(6) . . . . ?
C14D C3D C4D C5D -178.6(4) . . . . ?
C1D N1D C5D C4D -0.1(6) . . . . ?
C1D N1D C5D C6D 176.9(3) . . . . ?
C1D N1D C5D C6D' 179.9(3) . . . . ?
C3D C4D C5D N1D 0.2(6) . . . . ?
C3D C4D C5D C6D -176.8(3) . . . . ?
C3D C4D C5D C6D' -179.8(3) . . . . ?
N1D C5D C6D C7D -163.8(4) . . . . ?
C4D C5D C6D C7D 13.3(4) . . . . ?
C6D' C5D C6D C7D 170(2) . . . . ?
N1D C5D C6D S1D 15.5(4) . . . . ?
C4D C5D C6D S1D -167.3(3) . . . . ?
C6D' C5D C6D S1D -11(2) . . . . ?
C5D C6D C7D C8D 179.7(4) . . . . ?
S1D C6D C7D C8D 0.3(5) . . . . ?
C6D C7D C8D C9D 1.3(7) . . . . ?
C7D C8D C9D S1D -2.4(7) . . . . ?
C7D C6D S1D C9D -1.4(4) . . . . ?
C5D C6D S1D C9D 179.1(2) . . . . ?
C8D C9D S1D C6D 2.3(6) . . . . ?
N1D C5D C6D' C7D' 10.0(4) . . . . ?
C4D C5D C6D' C7D' -170.0(4) . . . . ?
C6D C5D C6D' C7D' 165(2) . . . . ?
N1D C5D C6D' S1D' -169.4(3) . . . . ?
C4D C5D C6D' S1D' 10.6(4) . . . . ?
C6D C5D C6D' S1D' -14(2) . . . . ?
C5D C6D' C7D' C8D' 178.5(4) . . . . ?
S1D' C6D' C7D' C8D' -2.1(4) . . . . ?
C6D' C7D' C8D' C9D' 2.3(6) . . . . ?
C7D' C8D' C9D' S1D' -1.3(6) . . . . ?
C8D' C9D' S1D' C6D' 0.3(5) . . . . ?
C7D' C6D' S1D' C9D' 0.8(3) . . . . ?
C5D C6D' S1D' C9D' -179.7(2) . . . . ?
N1D C1D C10D C11D 170.0(5) . . . . ?
C2D C1D C10D C11D -10.8(7) . . . . ?
N1D C1D C10D S2D -9.5(5) . . . . ?
C2D C1D C10D S2D 169.7(3) . . . . ?
C1D C10D C11D C12D -178.9(4) . . . . ?
S2D C10D C11D C12D 0.6(5) . . . . ?
C10D C11D C12D C13D -1.1(7) . . . . ?
C11D C12D C13D S2D 1.1(6) . . . . ?
C12D C13D S2D C10D -0.6(5) . . . . ?
C11D C10D S2D C13D 0.0(4) . . . . ?
C1D C10D S2D C13D 179.6(4) . . . . ?
C4D C3D C14D C15D 32.2(6) . . . . ?
C2D C3D C14D C15D -145.8(4) . . . . ?
C4D C3D C14D C18D -150.1(4) . . . . ?
C2D C3D C14D C18D 31.9(6) . . . . ?
C18D C14D C15D C16D 0.6(7) . . . . ?
C3D C14D C15D C16D 178.4(4) . . . . ?
C17D N2D C16D C15D 1.3(8) . . . . ?
C14D C15D C16D N2D -1.0(8) . . . . ?
C16D N2D C17D C18D -1.3(8) . . . . ?
C15D C14D C18D C17D -0.6(7) . . . . ?
C3D C14D C18D C17D -178.4(4) . . . . ?
N2D C17D C18D C14D 1.0(8) . . . . ?
